BEGIN IONS TITLE=CCMSLIB00016263945 PEPMASS=298.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=duloxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC(Oc1cccc2ccccc12)c1cccs1 INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 INCHIAUX=ZEUITGRIYCTCEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263945 SCANS=1 44.049839 3420.311279 91.055054 120.826279 97.010765 224.827377 111.025673 78.357338 123.027893 88.735016 129.070358 121.377678 1094.105957 10.418362 END IONS BEGIN IONS TITLE=CCMSLIB00016263946 PEPMASS=470.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dactolisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21 INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263946 SCANS=2 401.142975 23.827579 454.165771 102.023247 455.174866 275.271484 455.189087 27.840637 470.197754 2390.47168 471.215363 27.261568 472.211334 16.470615 END IONS BEGIN IONS TITLE=CCMSLIB00016263947 PEPMASS=425.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9372739 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1N(C)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2 INCHI=InChI=1S/C25H26F2N2O2/c1-18-25(31-24(30)28(18)2)13-16-29(17-14-25)15-3-4-23(19-5-9-21(26)10-6-19)20-7-11-22(27)12-8-20/h4-12H,1,3,13-17H2,2H3 INCHIAUX=FQSDVGNRPHHQCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263947 SCANS=3 42.035141 50.666828 54.034836 21.144506 56.049683 126.590134 68.052086 141.8815 77.039001 113.318962 81.070366 77.185806 83.029114 36.508686 94.065254 132.91658 101.038612 47.187729 107.070282 50.879875 108.081947 173.435547 108.74968 11.707108 109.045021 8456.599609 109.056389 138.431915 110.096825 5685.625977 110.10421 54.21981 110.109039 15.347235 121.04586 82.982674 121.077156 53.374462 122.097214 229.580414 127.054741 709.078369 133.044968 52.112602 138.113708 67.837471 140.071182 201.711166 145.065109 137.49588 145.072327 69.445229 146.052979 765.574036 147.060455 6563.854492 151.124222 11.032135 155.060684 158.296829 195.112885 38.458927 203.066574 280.52594 209.128555 38.567196 217.082321 135.631317 221.128387 15.865243 229.077988 11.420841 243.09697 221.359512 366.188354 74.56485 425.2034 1346.816406 425.217773 50.569324 425.231812 49.06012 END IONS BEGIN IONS TITLE=CCMSLIB00016263948 PEPMASS=462.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-754807 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1 INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31) INCHIAUX=LQVXSNNAFNGRAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263948 SCANS=4 55.054417 40.325218 67.054626 193.906067 77.038666 35.620823 78.034401 25.697367 79.053871 288.110352 80.049461 275.759277 82.06498 100.783554 83.0662 40.186634 84.081169 379.424316 92.035393 57.33812 92.050102 40.994053 93.045265 85.763756 94.066666 29.245914 95.048164 24.985031 95.060249 46.548588 105.045082 90.308929 106.040405 367.033905 106.046608 48.062862 107.060188 35.609436 108.06826 220.907333 109.060074 29.807062 118.040382 58.92421 120.054962 16.564413 123.079872 121.320412 132.052444 13.318284 133.052841 33.400639 133.076736 54.877079 134.069763 180.594208 135.083801 33.480061 142.064453 49.866917 145.050522 71.361435 146.068268 25.6082 147.066757 54.95929 148.073929 32.714405 149.081573 69.613998 157.068497 15.358863 157.076385 32.629265 169.07695 73.683357 170.071747 37.383087 170.086929 15.548629 171.066574 15.644866 174.103287 16.183308 175.09639 139.807068 185.082275 28.693367 197.082489 13.512098 198.089417 394.190552 198.095352 28.024296 199.084915 10.316169 207.09169 32.664467 212.09111 26.595654 216.124252 207.41037 224.077896 25.917242 239.099884 32.660851 239.105347 157.04715 256.130249 54.313633 322.052673 11.300974 322.163452 54.900875 322.177948 23049.822266 322.199951 69.970482 322.206543 10.654467 323.173889 80.896133 323.438446 12.759841 323.484039 16.567812 323.776886 10.653909 323.914093 15.570101 323.991425 12.5064 324.18042 208.940308 324.700378 11.376198 324.858307 15.952471 325.082916 11.87617 350.171509 191.048935 350.180206 45.033592 462.211121 50.676155 462.217163 177.738495 462.236725 18.192673 END IONS BEGIN IONS TITLE=CCMSLIB00016263949 PEPMASS=420.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3752339 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cc1ccc(-c2nc(-c3ccc(C(C)NC4CC(C(=O)O)C4)cc3)no2)cc1 INCHI=InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30) INCHIAUX=JRZJZOSWCNBQFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263949 SCANS=5 91.053978 2089.945557 128.049469 215.495392 161.096268 3762.27124 305.166473 3271.225098 END IONS BEGIN IONS TITLE=CCMSLIB00016263950 PEPMASS=443.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD9496 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32) INCHIAUX=DFBDRVGWBHBJNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263950 SCANS=6 44.050106 122.692413 47.030937 77.484787 55.054447 4493.922852 70.064705 1042.952271 71.085953 386.506561 72.081924 123.784645 81.069923 4337.282227 83.071136 102.238533 96.080406 115.538857 98.096565 34146.09375 98.105911 513.243286 99.919983 39.969101 118.102791 17358.767578 326.099426 1133.48877 END IONS BEGIN IONS TITLE=CCMSLIB00016263951 PEPMASS=342.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levosulpiride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263951 SCANS=7 41.03846 115.329285 42.033218 322.560852 43.054852 168.660583 44.049873 144.483109 50.016254 101.052094 52.030529 105.186836 55.054222 1760.642456 56.049706 2949.978516 56.738289 20.977425 57.070721 115.209404 58.065147 6448.758789 63.984535 224.168152 65.038811 350.454285 67.040749 104.372833 67.054207 1163.760254 68.049744 351.181152 69.070908 271.708313 70.065933 793.156067 75.022682 1781.317749 77.038383 620.561523 78.03466 70.122643 81.033112 94.713509 81.069969 104.915504 82.065109 689.258423 82.994957 148.619843 84.080917 17711.830078 84.092545 61.000568 84.823036 26.410097 84.86219 15.544354 84.997383 16.510206 86.008476 168.267776 92.049828 570.119202 95.048355 244.524292 95.058617 58.193325 98.09655 9910.291992 105.033722 171.352737 106.040382 309.597687 107.037102 830.781189 107.048759 290.025574 107.05912 39.600758 107.066483 142.885864 108.019806 165.310669 108.034752 92.238739 109.02906 619.295837 110.008087 60.478436 110.096756 1266.775146 112.112061 45947.972656 112.12529 124.205772 112.130302 39.087265 112.756409 30.424162 112.974205 29.820354 113.017616 59.007729 113.372757 10.111283 114.433693 32.666573 123.041634 101.625534 127.123337 128.732529 133.028351 1109.274414 134.035736 1617.266602 135.032043 84.995041 138.984787 731.977234 150.053146 130.572083 151.037277 92.250923 166.990967 30.223364 170.997711 186.953445 174.022507 89.673653 184.017471 397.326324 199.003922 85.870583 214.016678 16231.923828 214.030243 198.240768 214.375748 24.810068 216.0121 452.774933 231.041458 335.324738 285.089783 403.780792 297.091309 187.289871 324.13382 207.566025 340.132904 420.139954 342.035553 39.931637 342.148743 14407.489258 342.174347 143.822144 342.182343 43.095352 342.214294 37.69783 342.366943 52.246758 343.214508 32.175243 END IONS BEGIN IONS TITLE=CCMSLIB00016263952 PEPMASS=342.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FENETHYLLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3 INCHIAUX=NMCHYWGKBADVMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263952 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263952 SCANS=8 39.023067 270.772186 41.038734 397.890198 42.033588 360.257111 44.049507 363.1409 54.03426 273.306488 65.038399 1849.938721 68.049393 245.886871 69.044006 573.244263 70.06488 179.402557 71.060692 215.048492 79.053802 415.654175 90.98217 33.270813 91.003563 127.800552 91.021118 96.414452 91.042175 119.79689 91.054672 186472.40625 91.065651 4337.378906 91.122696 21.326624 91.32502 21.796888 91.330948 537.51416 91.336952 448.358643 91.600716 27.852699 91.64801 34.808784 91.676743 40.609333 91.732887 18.179323 91.745049 33.111618 91.753105 23.31473 91.768997 40.314732 91.830032 19.203112 91.879524 24.68527 91.895515 25.168091 91.91452 34.920403 91.949158 23.203112 92.203857 54.247028 92.28315 20.067703 92.996666 19.764868 93.045097 270.944183 94.040627 180.772186 95.060349 2020.214478 96.055809 434.525177 103.054825 119.935959 107.06028 508.125336 108.055405 990.4245 109.038544 150.522415 109.07563 281.657806 110.071571 434.821594 112.08773 591.129883 119.085541 5704.408203 122.050011 101.279045 122.070724 1181.179199 123.056595 565.850647 124.050598 2254.624512 124.057899 227.250198 125.060249 62.717293 132.055389 133.800552 134.071152 1235.041992 136.086899 672.859863 137.080704 140.526077 142.06279 173.10704 148.073212 205.877396 149.055191 90.537971 150.065964 972.618713 153.049133 114.171089 163.059921 384.33667 163.097977 1244.417969 167.092621 495.272644 181.022339 84.546204 181.072037 5212.278809 207.087646 20308.185547 207.103149 67.11985 224.113617 8437.867188 250.129425 311.036591 251.128784 72.979874 342.191467 1400.951416 END IONS BEGIN IONS TITLE=CCMSLIB00016263953 PEPMASS=379.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Finerenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2 INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26) INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263953 SCANS=9 104.049622 183.535477 117.056297 214.909424 130.038239 95.031746 132.066055 226.256775 145.076187 1761.142944 149.070755 181.915741 160.039459 445.841278 160.099777 214.628387 161.069931 179.320267 173.070984 9381.335938 173.086258 80.504906 175.086777 3403.11792 188.09462 325.006317 201.065506 12580.094727 201.083649 147.874191 202.147736 36.865547 203.120117 84.990196 218.06015 71.56723 218.092087 22423.279297 218.989731 39.865547 229.096924 302.687225 246.123734 805.883179 290.092529 1312.166748 302.13031 66.0 304.07251 1144.606934 306.121857 774.831055 307.134979 116.43277 316.106476 75.586838 317.079193 66.597809 317.102417 120.15406 334.118805 16508.970703 334.144928 138.596634 335.522125 63.679741 349.130157 400.802765 351.141174 156.503738 362.148682 383.86322 379.176453 1351.638794 380.199921 75.56723 END IONS BEGIN IONS TITLE=CCMSLIB00016263954 PEPMASS=388.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nemonapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1 INCHI=InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26) INCHIAUX=KRVOJOCLBAAKSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263954 SCANS=10 77.038712 500.543304 82.065277 102.329834 82.076988 16.622751 91.054276 3469.672607 91.063446 74.255203 92.049408 136.462997 98.999496 76.724388 104.049461 488.569122 104.055771 117.253204 107.072906 314.259094 113.015465 297.350067 116.025925 65.858772 127.018166 868.231323 129.015228 60.003227 140.026169 1124.325317 142.043213 102.714241 155.01265 1788.578491 158.037033 73.038437 168.021194 289.765228 170.022736 101.229683 170.033737 89.289742 183.006866 235.873123 198.031494 20103.533203 198.047165 130.185089 199.001709 33.2384 200.028961 3191.91626 200.046616 16.699804 281.107147 167.535294 END IONS BEGIN IONS TITLE=CCMSLIB00016263956 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BW 245C [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1 INCHI=InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26) INCHIAUX=ZIDQIOZJEJFMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263956 SCANS=12 39.026165 63.184895 41.038525 67.607529 42.034718 247.232864 55.054771 242.046112 58.029076 69.180099 67.054298 697.453003 69.071388 68.713272 70.06543 197.331757 79.054451 652.38562 81.069832 1848.846558 82.065224 177.757736 84.045166 78.874985 91.053802 155.901993 93.07019 700.778687 95.084648 324.301086 97.101051 49.069565 107.085884 50.76405 109.101875 99.479202 112.113045 652.92688 113.035004 1188.518921 121.064507 45.603722 121.10228 645.480408 123.080894 51.509743 123.116051 279.214539 124.112167 758.351135 133.1017 159.688202 139.052017 116.680084 150.129242 98.049751 152.107742 367.851898 154.123138 42.286148 167.078964 119.226524 168.101746 83.944336 170.11705 255.476379 170.125458 37.436314 182.15593 111.43396 197.127411 250.100983 205.097244 194.909912 211.10144 136.35701 211.107498 331.639465 211.144852 109.542877 213.122864 244.662308 225.125214 273.655518 234.225128 62.686798 244.205154 97.342636 244.212524 56.038776 315.206421 76.031311 333.218689 165.060226 END IONS BEGIN IONS TITLE=CCMSLIB00016263958 PEPMASS=365.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=157286-86-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CC)c1c2c(C)cn(-c3c(C)cc(C)cc3C)c2nc(C)n1 INCHI=InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3 INCHIAUX=FHQYJZCJRZHINA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263958 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263958 SCANS=14 41.038525 103.55043 42.034222 700.493469 53.040417 102.879143 57.06995 101.989479 59.060242 533.957275 70.06575 263.044495 91.053444 384.089294 93.04538 916.070557 105.044655 85.221069 105.070152 547.990784 107.084808 88.246857 119.061172 108.704811 119.084717 1057.022949 120.055809 2644.167725 120.066582 76.593407 121.09964 93.692291 131.073364 316.981598 134.096756 1921.72583 144.055374 119.048805 144.080215 166.206573 145.063644 259.100494 145.101532 784.590027 146.070267 676.733704 146.094376 535.835999 148.088043 126.531693 160.08873 67.600601 161.084259 172.601288 172.111908 178.871323 173.082184 88.1436 175.094574 140.270294 182.09671 78.646896 189.113663 402.172699 195.103088 90.578331 196.111862 214.783707 207.092972 255.740311 221.096573 98.839828 221.10585 824.438965 222.115631 934.527222 224.131943 230.969925 225.138702 160.71347 238.132889 1804.723633 238.143036 149.472473 239.163437 65.742241 240.149979 757.187744 250.135788 370.395691 250.146576 371.441315 264.15036 212.99913 265.14566 78.845451 265.159973 403.271057 268.180267 423.512909 280.16864 1759.487549 280.183838 111.369652 293.176239 2369.660645 295.206024 101.290443 295.218903 39.369141 307.1922 1474.765747 309.207733 7698.816895 321.206024 197.349899 335.224884 128.299103 336.230286 97.262993 337.238373 1716.731201 338.248413 364.922455 365.17691 65.267036 365.270081 48971.484375 365.293915 475.777283 366.256104 38.090256 366.654053 21.07868 367.719757 42.951706 368.121124 27.318464 END IONS BEGIN IONS TITLE=CCMSLIB00016263959 PEPMASS=498.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tebipenem pivoxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12 INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3 INCHIAUX=SNUDIPVBUUXCDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263959 SCANS=15 41.038902 279.042267 44.049881 93.307716 55.017326 84.969154 55.054806 75.680046 56.050091 378.41684 57.070248 9388.390625 57.074982 176.946579 58.994957 103.614677 69.033455 114.273651 70.995079 68.930977 73.009499 139.342026 80.050453 120.506233 81.04509 145.675797 82.065613 331.233673 85.010887 133.986786 85.065071 132.729156 86.005821 77.916748 88.021378 284.364258 89.007042 62.750488 91.054314 61.967018 92.049309 321.058044 93.069626 56.388977 95.060051 94.458084 97.010895 67.457291 101.042229 279.429626 103.032738 1264.76001 107.060806 119.54834 108.043854 190.732147 108.081406 93.536362 110.060242 195.056915 112.010628 72.133553 112.021637 2811.696289 112.029503 107.13488 114.016136 151.136276 114.024803 2179.11499 114.037018 1839.539917 115.04541 412.258789 118.065636 121.755684 119.073166 846.656494 120.04377 153.546463 123.025284 73.934845 124.021248 514.667297 125.042641 220.696564 126.037315 560.798828 127.022125 111.255424 127.032623 1123.088501 127.040474 61.059982 127.058403 71.710136 128.108902 205.285767 129.011795 164.730515 132.989532 62.406765 133.075577 61.626369 135.026505 248.470032 135.038467 48.605152 137.01709 141.446152 138.000275 157.598938 138.037796 157.544617 138.055817 94.330101 139.024033 50.064491 139.032471 829.511597 140.016006 1046.140747 140.051163 102.685989 140.056961 65.609131 141.048096 10329.681641 141.060135 139.760773 142.031616 79.584496 142.044998 171.166458 142.070206 120.484978 143.044647 201.991364 143.994019 72.887779 144.067535 252.382996 144.988693 54.906094 145.061783 65.115372 150.037491 423.580231 151.03215 50.222485 152.015244 344.787354 152.052719 3173.980469 153.04892 139.666916 154.030716 191.384613 165.045578 100.102135 167.028152 74.909325 167.05423 72.750237 167.062363 64.512901 168.046341 74.948318 170.026855 360.51358 173.020142 685.942139 175.03418 221.720367 177.050949 56.242157 178.032196 139.353317 180.046783 61.199272 191.031586 321.553406 192.049484 55.019253 195.058746 124.368378 196.042435 1485.347656 197.016281 83.086235 198.023819 100.63517 198.058563 78.00383 222.09436 51.391754 231.067032 69.478455 236.074753 98.767082 238.094009 51.713352 242.047638 207.221924 247.07547 89.130325 254.078262 2516.856201 254.128067 57.335022 256.074799 239.245209 270.073303 2019.288452 272.066833 120.128571 280.057343 8177.101562 281.065186 220.835831 282.050079 394.646454 282.077667 50.323433 298.067871 12892.900391 298.088409 80.059784 300.051086 66.219292 300.063019 914.897766 310.103088 74.208824 312.122314 64.947296 320.090698 65.615746 322.067566 67.101562 338.099792 55.194912 340.076416 86.842842 340.115417 495.152863 356.109467 314.701355 366.093475 152.739761 382.128265 163.189087 384.104828 1309.05835 385.095825 125.368431 468.162109 294.437988 498.173767 390.61792 END IONS BEGIN IONS TITLE=CCMSLIB00016263960 PEPMASS=445.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2106754 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ncc2[nH]1 INCHI=InChI=1S/C22H22ClFN4O3/c23-20-11-14-10-17(26-19(14)12-25-20)21(30)27-18(9-13-1-3-15(24)4-2-13)22(31)28-7-5-16(29)6-8-28/h1-4,10-12,16,18,26,29H,5-9H2,(H,27,30) INCHIAUX=QHKYOEZNQSPNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263960 SCANS=16 56.050163 298.097534 84.080902 2208.747803 84.105194 11.5542 84.726799 10.307481 102.09156 3111.197754 102.10257 31.015312 116.036148 369.465271 116.042709 36.999168 118.065163 86.942848 128.069641 74.788673 133.038269 51.707699 134.046097 43.633522 138.07193 387.418549 143.024826 69.760201 151.005859 2921.454102 151.050415 47.86784 152.004257 50.208969 153.003235 279.032959 169.017014 227.805634 171.014725 38.322807 179.000656 16373.831055 179.011658 704.96582 179.280762 12.149029 180.150238 22.079639 180.998337 1862.93396 197.011551 1497.337646 197.021591 47.302502 199.007309 138.122726 207.238205 19.211111 235.016373 273.475922 237.007263 38.195469 298.054199 121.346588 316.065277 11610.033203 316.076935 100.616745 316.085999 20.302935 318.062408 2025.760132 318.104248 55.539177 318.952545 13.847413 344.060394 801.401917 344.108978 18.74386 END IONS BEGIN IONS TITLE=CCMSLIB00016263961 PEPMASS=383.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loratadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1 INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263961 SCANS=17 38.968269 12.183899 42.033775 27.828197 44.049892 106.433029 58.065704 177.342667 58.070259 34.49387 65.039162 10.958218 67.041092 113.925858 80.049828 202.094604 82.064568 375.183594 88.039978 65.934357 93.057663 74.876823 96.047134 48.63924 102.055321 79.517883 110.095795 50.231083 126.055557 173.34877 130.064651 193.396896 132.080948 15.066351 154.085297 150.313843 156.080399 38.042492 165.07077 44.200729 175.251419 14.586755 214.041656 114.894958 218.096863 51.250504 227.700302 20.984955 228.056137 335.178009 228.063156 99.658638 229.046906 50.199574 229.063889 427.164368 230.055206 56.83625 230.095688 24.111799 231.102112 155.227219 231.106964 46.573475 240.059464 68.35788 242.071091 12.127659 243.106201 74.649307 244.109909 156.877213 245.120026 257.912659 247.136978 132.717606 248.094406 166.90741 252.058487 121.544098 253.05661 28.913982 253.065094 222.561035 257.121002 78.055115 258.128174 837.693848 259.123962 74.914658 259.136078 3499.172119 259.152344 55.436798 259.168701 39.435574 260.131836 53.345387 266.073486 1092.683594 267.08075 3823.609375 267.092499 128.081131 267.101044 41.287235 267.117493 32.627625 268.069275 135.126892 270.055481 128.642059 270.065125 19.605135 279.080566 475.95105 281.078857 85.101883 281.087708 11.897393 281.096466 2285.71875 281.107941 28.883289 281.120514 30.419016 282.085449 117.810616 282.125671 18.526394 283.061951 193.784058 283.093201 278.519073 283.102661 108.804726 283.116241 25.325169 284.4617 12.771681 292.078033 26.850672 292.088989 303.898285 292.098602 73.366997 294.068634 47.584442 294.104736 3268.0625 294.117676 27.925049 295.037537 12.266475 295.121674 27.97163 296.093994 48.16993 301.135223 48.993404 302.142395 575.277222 308.085968 57.819794 309.109375 83.813705 311.126282 16.177015 311.132446 451.878815 320.077362 31.782175 320.086304 26.596087 321.093719 29.764858 322.08252 56.726665 322.087952 320.47934 337.05838 46.659225 337.110626 21504.283203 337.126221 21.140339 337.131653 147.484756 337.250977 14.605069 338.099335 25.396173 338.237793 16.61833 339.094879 68.511703 339.123383 95.577606 339.162445 778.113831 339.17984 67.648392 340.659393 15.820546 348.179169 98.87561 348.18573 28.499777 355.118927 434.918488 381.136932 27.78322 382.150818 25.057924 383.133148 46.094475 383.1521 6850.349121 383.183746 22.331434 384.171051 27.324574 384.181 52.461269 385.161163 131.060684 385.2211 15.021792 END IONS BEGIN IONS TITLE=CCMSLIB00016263962 PEPMASS=377.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imigliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(N2CCCC(N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N INCHI=InChI=1S/C21H24N6O/c1-14-10-18(26-9-5-8-17(23)13-26)19-20(24-14)25(2)21(28)27(19)12-16-7-4-3-6-15(16)11-22/h3-4,6-7,10,17H,5,8-9,12-13,23H2,1-2H3 INCHIAUX=UWSKGQJKQNVRJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263962 SCANS=18 82.065331 654.905945 116.050598 259.677094 129.058121 64.961914 134.071442 83.40506 163.074677 504.465088 177.090012 129.563309 178.087341 266.399506 190.084732 53.537678 192.101578 147.658463 201.073715 46.854149 201.091171 247.648987 203.0914 251.52562 215.093124 129.481216 216.093704 148.075241 216.101913 154.068314 217.121796 143.927261 227.099579 73.772148 227.10611 220.182129 244.131561 1762.023682 245.144333 70.429176 306.137329 641.623474 332.151093 343.990417 360.182861 5298.046875 377.208435 225.839493 378.241699 93.794647 END IONS BEGIN IONS TITLE=CCMSLIB00016263963 PEPMASS=370.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SURICAINIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C INCHI=InChI=1S/C18H31N3O3S/c1-5-20(6-2)13-12-19-18(22)21(16(3)4)14-15-25(23,24)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3,(H,19,22) INCHIAUX=OSTGVQSWUXGHKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263963 SCANS=19 44.050095 6393.380371 44.056942 129.558212 55.029037 199.752518 56.03717 792.257507 70.02906 1695.813599 70.06562 392.621521 71.060997 242.285568 72.081123 4664.457031 77.030907 66.071396 77.03894 9393.505859 77.051414 117.31073 78.985138 92.939148 84.045425 133.071396 85.042068 327.395538 85.087349 93.771202 86.047935 13236.246094 86.06134 253.671478 86.09626 284.376862 87.065857 42.66531 87.091301 476.239349 87.642746 16.09128 90.985085 1677.681519 94.040848 113.95903 95.050034 890.863708 97.011711 83.0 99.055008 2369.093506 100.11219 10447.769531 100.123474 144.526764 105.044998 257.031616 113.070755 6945.138184 115.0868 10336.117188 115.10598 60.53833 115.125198 132.634888 116.084602 193.336029 125.005974 537.087219 125.109848 101.157402 127.087082 3024.34082 129.066223 992.195007 129.102112 279.786102 133.992111 153.640152 141.000519 5252.444336 141.102249 162.797562 143.018921 127.40728 143.117966 25761.939453 143.132004 71.397408 144.13559 62.46167 155.119965 180.337585 169.03241 2797.354004 186.058258 378.776581 212.037827 2465.209229 214.036285 74.939148 228.103455 420.672974 255.07991 23733.703125 255.094772 130.984009 255.545547 19.746048 256.111908 79.046234 297.06665 50.198368 297.12735 32645.6875 297.597473 18.933876 298.152069 52.3862 299.123352 458.926544 370.216064 1067.546265 END IONS BEGIN IONS TITLE=CCMSLIB00016263964 PEPMASS=422.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linsitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1 INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28) INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263964 SCANS=20 77.039307 313.428864 79.054459 366.739288 94.066498 128.039459 118.068573 115.421867 206.093109 106.696259 310.123016 505.009766 361.150604 173.077499 362.139221 210.053436 363.166473 113.002594 364.156586 2315.152344 375.165405 186.899445 387.160675 1287.735474 404.187653 7952.224609 406.622375 14.289797 422.196777 1479.290771 423.188538 134.781052 END IONS BEGIN IONS TITLE=CCMSLIB00016263965 PEPMASS=371.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tetomilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23) INCHIAUX=XDBHURGONHZNJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263965 SCANS=21 63.023403 757.170288 67.017174 64.807373 81.03373 236.636322 90.034065 8683.416016 90.044495 164.334366 92.979874 155.082474 106.994957 1406.752808 132.99704 346.009155 134.005997 12540.254883 134.02507 89.85643 135.031189 1651.319092 136.000671 151.338669 136.021454 1406.877319 152.017136 195.131668 163.063309 555.042053 191.093521 901.827026 242.049805 114.797989 255.059586 328.897095 268.028687 230.844803 270.04538 1098.901245 271.086121 67.599403 280.066528 136.570923 281.037598 591.475342 281.0755 393.346222 283.053589 2374.535889 284.070129 62.097862 297.069153 2484.30249 297.081726 126.908211 299.049347 95.847229 299.06488 117.190933 299.083832 975.895813 325.101562 12421.839844 325.121277 130.551819 325.848755 32.879375 327.044891 514.46582 343.073944 189.699158 343.110962 261.710846 371.105896 1501.407959 END IONS BEGIN IONS TITLE=CCMSLIB00016263966 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162305 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1 INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3 INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263966 SCANS=22 51.024635 108.829391 55.055504 122.095894 59.047878 82.170609 77.038071 907.00354 79.054337 1732.390991 91.054604 508.740967 103.054047 1780.961548 105.056358 53.298882 105.069237 31855.626953 105.080627 188.450821 118.064865 474.873077 119.071976 3131.552734 128.063156 98.669991 129.070038 868.734802 132.081085 400.539215 141.057892 107.871727 144.078995 118.011208 154.067703 97.128273 155.073792 171.967621 156.080032 2104.129639 158.097519 118.330009 160.073242 103.393524 170.061371 195.617691 170.096497 132.637604 172.0755 733.2229 174.091003 3074.890625 174.106735 56.445824 184.075851 2964.58374 186.079758 86.074722 197.069199 378.409027 197.085709 66.24408 198.090454 544.363586 199.085876 1128.480469 202.085541 7425.075684 212.094193 1377.532959 213.09053 103.042343 215.083206 142.734741 217.097458 1176.362549 224.108292 167.777084 230.104492 1155.769897 238.122864 152.914062 242.116333 89.861771 256.111023 65.361145 256.132965 1485.285034 257.119415 117.830635 258.127991 291.49939 260.127777 188.646317 273.133362 124.382317 274.12149 1120.349121 274.143921 182.997498 286.118988 501.726746 286.146881 239.785797 288.125153 347.494385 303.149658 24942.400391 304.504822 10.372354 305.161957 328.615173 317.168671 70.425903 321.159821 23234.15625 321.181488 200.506912 322.121307 53.511833 322.891235 27.765877 323.156677 52.966862 323.176575 131.871735 323.36554 23.425903 375.206238 65.521042 393.21756 17689.802734 394.330139 33.564137 END IONS BEGIN IONS TITLE=CCMSLIB00016263967 PEPMASS=409.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nelociguat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C19H17FN8O2/c1-30-19(29)24-14-15(21)25-17(26-16(14)22)13-11-6-4-8-23-18(11)28(27-13)9-10-5-2-3-7-12(10)20/h2-8H,9H2,1H3,(H,24,29)(H4,21,22,25,26) INCHIAUX=FTQHGWIXJSSWOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263967 SCANS=23 63.022038 117.845695 83.028854 3485.069092 109.016907 99.855232 109.044838 103602.414062 109.057732 1812.578369 109.332237 12.151123 109.348145 149.453461 109.564629 22.90674 109.894356 10.282959 110.098618 22.321535 126.030098 79.552986 144.056091 272.546417 157.071136 78.167229 225.084503 186.482193 240.07634 869.982544 253.085541 1084.710205 301.115051 46.241203 329.113892 450.909912 349.12088 2687.166992 357.123413 161.19606 377.126556 28089.53125 377.149261 180.031998 378.414307 40.453369 379.059235 36.093262 382.150879 97.82959 409.153564 11625.99707 409.186432 88.363289 411.186951 26.565918 END IONS BEGIN IONS TITLE=CCMSLIB00016263968 PEPMASS=349.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Torasemide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cncc2)ccc1 INCHI=InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) INCHIAUX=NGBFQHCMQULJNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263968 SCANS=24 54.201889 44.876186 65.038277 184.964188 67.041267 703.179932 79.041351 152.314819 79.055252 102.481583 81.04348 758.274841 83.049896 107.889259 91.054169 172.334839 92.049492 286.930298 94.051224 151.194473 94.06517 399.166687 98.005692 1010.975464 107.049278 96.633919 107.071182 67.522987 110.006599 114.51709 115.054268 136.35405 116.059258 78.880547 117.058533 157.038193 120.044296 128.184738 122.060577 1258.441528 125.016769 6077.564453 125.025131 49.207611 126.001534 271.405975 126.029045 169.961746 127.008766 34.726105 127.014809 85.160614 127.032104 251.180832 127.05278 154.733032 128.015854 363.213287 128.049316 248.374313 128.061676 551.36908 129.068985 1472.88855 129.084991 18.546679 130.061539 47.809494 137.016113 1509.649536 139.018738 77.102821 140.04982 435.400238 141.056229 908.418701 143.07164 202.28891 144.083054 128.232605 146.060303 125.90535 153.011353 315.848328 154.065536 279.713776 156.081116 939.619141 167.059357 221.901688 168.067902 18330.916016 168.080139 154.294296 168.092667 26.563263 169.079742 229.627808 171.090424 95.305801 176.035995 79.78553 179.037857 55.314381 181.075867 1298.519043 182.082993 3828.561279 183.036682 29.463417 183.071701 49.106991 183.091049 21463.787109 183.106705 128.503067 184.084824 210.235962 185.045914 41.440872 185.070374 210.196777 185.10788 80.040154 186.077484 160.039734 191.063507 789.788696 198.078934 1914.530518 201.047882 1366.74353 202.031036 83.248398 202.047958 78.226944 204.033661 194.035889 214.072128 111.017555 219.058395 3825.861572 229.042618 760.661011 230.050461 2299.178955 230.066666 38.594189 247.054031 4395.001465 264.047699 71.260254 264.080414 56772.074219 264.099823 608.185974 264.552307 18.813566 264.992462 96.585541 265.020874 25.55394 265.06311 13.810203 266.075989 883.317444 266.086914 38.967243 290.060791 5320.257324 290.306946 11.117139 291.061005 245.723541 END IONS BEGIN IONS TITLE=CCMSLIB00016263969 PEPMASS=407.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB281832 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1nc(Oc2ccccc2)ncc1 INCHI=InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2 INCHIAUX=ZDKIAVFEUPUCMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263969 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263969 SCANS=25 45.033092 192.677368 50.014912 140.416061 51.022232 191.990112 53.002415 277.427032 57.03297 227.648331 68.013588 121.34005 77.038338 5259.866699 91.053528 162.316299 95.049606 216.101822 104.048981 8289.103516 104.061119 111.202515 105.044426 147.75946 109.038628 197.831192 109.046547 163.493195 110.042336 160.98587 115.054405 436.718689 116.048958 96.782631 118.065483 564.376038 120.044037 138.296631 122.038506 301.836609 124.056503 722.977722 128.049118 509.932007 130.064697 181.125854 133.044357 2409.268066 133.0513 228.997421 134.040009 150.136322 142.065369 931.433105 143.057144 69.81395 146.059906 1002.148132 148.053009 76.020706 157.076523 260.121155 160.05545 3865.075684 160.072433 98.792473 163.065704 171.037399 167.062332 178.781067 168.066406 169.421844 169.076874 1824.358643 171.054749 342.982422 173.049149 90.473633 178.064636 301.855164 184.084396 63.251877 185.050323 282.597046 186.058151 390.606659 187.066101 3812.023926 188.061798 1210.883911 189.047226 73.099586 197.049622 58.987782 212.060745 484.644714 212.069214 63.84285 212.083176 602.874084 213.043228 61.981575 213.069778 552.872192 228.548676 29.203884 230.072296 2893.422607 239.072723 232.648285 240.056519 675.889343 257.085175 119.183708 264.092224 444.987213 290.10907 5077.14209 291.124329 95.173058 306.105103 331.421051 333.115173 69515.164062 333.136108 1276.283936 334.040436 43.839069 334.367737 48.22443 334.604584 11.100032 335.053436 11.372936 335.133942 40.282467 335.985535 29.015446 407.151947 4014.009033 END IONS BEGIN IONS TITLE=CCMSLIB00016263970 PEPMASS=505.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dipyridamole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1 INCHI=InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 INCHIAUX=IZEKFCXSFNUWAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263970 SCANS=26 44.048935 82.866547 69.07 139.836304 70.064842 508.913818 70.0746 64.754753 84.079994 165.024078 84.085014 48.935642 86.095894 167.066452 88.075729 350.963806 106.085381 198.636322 114.055 1158.989624 114.062737 72.635384 116.069931 150.54512 131.081268 160.422043 177.074783 43.817581 187.069351 47.941238 231.098114 65.897507 333.190247 52.242439 346.19986 200.856842 347.200592 61.290867 348.211823 82.533485 355.234924 55.593052 360.208862 114.722847 377.216644 56.999836 385.245178 923.772522 387.22525 86.497833 399.262634 91.844864 400.264404 58.009705 404.237946 187.411057 405.244019 148.86322 412.2724 152.736893 416.264435 285.032379 417.237427 102.106148 417.266876 150.310486 420.235626 473.534363 422.253479 457.536713 425.281647 20.641272 429.273712 941.029602 441.27298 60.515701 442.282898 129.285934 443.28772 137.28154 460.290741 1003.976257 461.289825 93.814323 487.314087 736.227173 488.294586 71.885361 503.312317 82.784218 505.056976 42.771488 505.129578 16.559792 505.18222 65.201103 505.252075 84.872826 505.280212 91.132851 505.300354 289.717102 505.325256 60661.933594 505.351837 779.448608 505.456757 40.807186 505.774628 12.861181 505.818146 15.250105 505.988098 37.110722 506.290436 31.28302 506.575928 40.077606 506.700317 19.720383 506.714508 45.496872 506.737457 29.369411 506.990417 10.925423 507.116089 37.011089 507.213135 14.674251 507.352905 106.51593 507.372467 49.577972 507.399506 23.975687 507.773682 23.334272 508.387024 21.04118 508.586609 11.511468 508.787079 13.988139 509.266724 12.573036 END IONS BEGIN IONS TITLE=CCMSLIB00016263971 PEPMASS=450.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Snc 80 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cc(OC)ccc2)CC1C INCHI=InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3 INCHIAUX=KQWVAUSXZDRQPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263971 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263971 SCANS=27 44.012936 1387.872925 45.009628 109.339691 72.044067 6391.190918 72.051598 317.272522 72.081085 571.646484 74.096443 108.014206 100.0756 6037.445801 101.105644 37.743507 111.093346 320.065002 121.064941 636.047485 152.062439 432.465912 153.138397 165.183029 159.080505 108.760147 165.069275 1244.407104 169.100937 502.453735 179.084473 90.790993 181.06369 473.993103 182.071915 1169.06897 195.079788 2050.333984 197.09523 2850.511719 209.096481 91.192368 223.075378 4537.433105 225.127319 903.759277 280.13382 138.634338 282.147888 171.118912 295.156036 89.387177 296.164612 15311.064453 296.184784 87.618629 297.875946 13.0 END IONS BEGIN IONS TITLE=CCMSLIB00016263972 PEPMASS=470.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nefazodone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1 INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3 INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263972 SCANS=28 41.039261 47.093746 44.04945 47.181152 51.023655 58.667976 56.049335 4968.495117 56.056194 113.286972 70.028664 256.13739 70.051727 129.280624 70.064827 415.729431 71.0606 68.698509 77.0383 689.915527 82.052864 86.986626 83.059982 16948.263672 83.067459 324.725037 83.071701 19.724249 84.044289 66.495811 84.056541 110.185471 91.054382 241.956192 93.069473 808.987 93.7873 23.880325 95.048424 25.812424 96.080109 143.098038 97.039436 85.727005 97.085556 36.742985 98.044075 62.391705 98.084724 116.107819 103.053253 248.133316 103.066208 22.485327 105.066879 60.965263 111.090904 307.417694 121.064217 1179.020508 124.049828 169.54126 125.069122 145.052216 126.065346 1794.438843 136.086624 25.069685 138.06485 197.017807 138.102158 714.619446 140.08165 1467.120361 152.0811 307.286621 153.089584 1283.989746 153.095093 127.780563 154.097717 2694.893311 154.123337 20.856342 156.040527 73.210419 180.112411 2347.403076 181.121124 819.387939 195.062408 15.800498 209.083084 125.453972 235.098404 63.03532 237.114929 518.114563 239.110947 60.962891 246.124084 4834.598145 274.136627 72.707092 274.155579 32460.433594 274.174805 230.711166 274.634674 11.16154 275.376251 26.468967 275.927185 35.496948 276.103577 18.964027 276.169098 82.442665 276.552521 13.797708 317.197693 16.22662 470.211578 126.401176 470.231232 8514.558594 470.25238 159.649002 471.836609 31.931356 END IONS BEGIN IONS TITLE=CCMSLIB00016263973 PEPMASS=376.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-453 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO INCHI=InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2 INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263973 SCANS=29 39.023163 96.966133 43.017517 296.293274 43.053894 159.32048 44.049706 897.711487 55.018051 332.375397 56.049213 103.836365 57.034157 125.443726 59.048996 32942.652344 59.058189 262.167511 59.272465 77.234962 68.04969 439.59314 69.044144 74.735008 70.064972 2153.109863 72.04438 893.225647 79.053642 116.845688 80.048691 89.332542 84.055168 86.718407 87.092369 129.30249 96.080994 707.493225 98.059334 985.97699 130.085785 1326.363647 156.101776 52.033298 157.103607 182.723007 174.089157 92.484589 177.0755 414.688507 186.087189 498.449585 191.091232 87.044418 202.083984 415.254669 203.091751 961.699341 204.0755 571.508667 206.078903 527.64447 220.09494 139.779312 221.103592 7938.256348 230.103806 67.98732 231.086853 2025.247314 232.10611 207.704788 234.108704 75.752266 243.085876 92.119484 245.102859 1467.025879 245.120132 40.557598 246.126953 74.600296 247.119293 24366.349609 247.142868 28.881132 248.002319 39.216354 248.077515 48.702702 257.103088 524.286377 257.117432 39.256771 273.134857 4217.940918 275.113373 187.723541 275.147644 73.630966 287.137726 694.523926 288.144928 3600.9729 290.160858 24529.076172 290.181305 80.682259 291.437653 10.980797 300.146759 404.347076 305.180267 55.842354 316.177338 2081.428467 317.172943 171.729691 326.16153 528.841003 328.140442 136.659317 333.156067 111.492416 343.161621 266.945343 344.171143 1458.036987 358.187347 827.88562 360.168121 454.241333 362.871307 32.947441 375.179993 41.298397 376.197906 29521.5625 377.862518 72.428337 END IONS BEGIN IONS TITLE=CCMSLIB00016263974 PEPMASS=305.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7091005 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C1Cc2cc(OCC)c(C(N)=O)cc2C1 INCHI=InChI=1S/C18H28N2O2/c1-4-7-20(8-5-2)15-9-13-11-16(18(19)21)17(22-6-3)12-14(13)10-15/h11-12,15H,4-10H2,1-3H3,(H2,19,21) INCHIAUX=VYXPNQWWRFIRQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263974 SCANS=30 41.038879 217.574295 43.053947 600.762756 51.022388 128.039917 58.064774 443.702881 60.080692 914.643005 65.03936 82.32151 70.064484 155.915726 77.038551 2496.333252 79.053673 230.294891 84.07962 86.698441 91.053459 1991.943726 98.095924 114.188469 100.112869 89.310425 102.045486 184.235046 102.127693 4815.108398 102.137627 66.760536 103.053612 29291.601562 103.065872 190.751663 103.666061 34.458977 104.067329 123.711754 105.033813 161.381378 105.069351 227.738358 115.054306 1577.157471 130.063828 744.288086 131.048676 13649.93457 131.061035 183.298462 133.064117 270.966766 158.059204 2310.829102 159.043579 47306.855469 159.079163 115.039909 159.752731 30.170734 159.794388 44.32151 160.003937 17.840355 160.188782 23.980045 160.390549 10.490023 176.070038 2864.451416 177.054398 3509.051758 178.085953 183.301559 187.075119 521.270813 204.101501 1331.359741 246.149078 251.082047 262.217102 96.592026 276.184174 72.390244 305.222961 2948.526123 END IONS BEGIN IONS TITLE=CCMSLIB00016263975 PEPMASS=363.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13527805 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C15H23O8P/c1-8-3-4-10(9(2)7-8)22-15-14(18)13(17)12(16)11(23-15)5-6-24(19,20)21/h3-4,7,11-18H,5-6H2,1-2H3,(H2,19,20,21) INCHIAUX=REYFOMFKDYYVKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263975 SCANS=31 39.02396 129.619843 43.017769 192.591934 53.038475 534.58075 55.053818 283.848785 57.034157 349.123077 65.037918 233.824539 65.042336 114.617157 67.053909 2989.37793 71.04863 794.810181 71.05928 72.586449 81.03318 1098.734375 81.040413 68.257095 82.987762 125.011208 83.049126 486.16745 95.048744 6580.548828 95.06073 73.519432 107.049957 309.250885 109.003365 82.212257 121.004707 1596.522339 123.013626 94.737419 123.020538 764.70929 123.043465 3689.900391 123.055672 140.904831 125.058418 101.106133 129.009277 210.687103 133.005524 119.474838 135.020355 2715.139893 137.035889 311.513458 139.014435 465.787994 141.010986 213.44693 145.004562 136.860489 146.071686 132.111862 147.020111 1082.183838 157.103394 89.223465 159.019485 699.999207 161.095184 194.474838 163.015427 856.725952 165.028275 78.044594 177.03154 1272.820923 181.026169 208.022415 185.094757 125.301697 187.015762 1071.80896 193.022064 102.340805 205.02565 2506.289062 209.096024 189.988785 223.036499 2974.744873 227.107407 234.044601 241.043945 187.038864 291.07608 95.435722 362.243561 76.301697 END IONS BEGIN IONS TITLE=CCMSLIB00016263976 PEPMASS=385.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13527805 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C15H23O8P/c1-8-3-4-10(9(2)7-8)22-15-14(18)13(17)12(16)11(23-15)5-6-24(19,20)21/h3-4,7,11-18H,5-6H2,1-2H3,(H2,19,20,21) INCHIAUX=REYFOMFKDYYVKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263976 SCANS=32 203.007568 317.639465 245.018921 138.325775 255.118378 96.527313 263.029449 704.625916 END IONS BEGIN IONS TITLE=CCMSLIB00016263977 PEPMASS=378.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ETOPERIDONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CC INCHI=InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3 INCHIAUX=IZBNNCFOBMGTQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263977 SCANS=33 54.709999 19.280203 56.049255 5408.436035 56.053875 84.223923 57.057434 49.877419 58.064774 74.88546 70.064522 157.118057 83.060112 26836.46875 83.070213 164.316116 83.126366 22.697741 83.325264 16.449543 83.627151 26.406176 83.743042 27.903976 84.082222 36.580471 111.09211 562.134338 118.063286 139.338638 126.065651 973.268738 154.041138 169.288925 154.070343 13.68574 154.097153 18525.529297 154.109344 94.160782 154.115479 31.002769 154.873672 11.204436 154.890045 29.715179 155.094711 127.427048 155.138596 21.814642 166.043365 103.869019 182.07428 21.122267 182.085663 27.666172 182.099701 31.453821 182.128265 27220.648438 182.143616 131.041565 182.521713 10.993312 182.530197 10.058853 182.939682 15.607257 182.986526 18.640224 183.058807 20.138111 183.507523 21.703939 183.653137 13.975695 183.687149 12.335981 189.234634 13.778687 209.083603 217.364746 235.097733 71.975327 237.115417 233.230072 239.115753 37.44043 378.204773 3883.605957 379.233551 28.707672 END IONS BEGIN IONS TITLE=CCMSLIB00016263978 PEPMASS=408.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW-833972A free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1ccncc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C18H13ClF3N5O/c19-12-2-1-3-13(8-12)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-11-4-6-23-7-5-11/h1-8,10H,9H2,(H,24,28)(H,25,26,27) INCHIAUX=HLCPJLIYGNWTAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263978 SCANS=34 52.03162 33.930721 65.038185 282.670197 75.021118 55.620674 79.041382 1371.905396 80.049103 3532.070068 86.997818 13.222212 92.04908 992.894897 93.051651 81.078331 96.046425 231.500732 105.044518 89.835953 107.060127 5835.109375 108.067543 656.527954 110.060867 134.086456 110.999023 235.753067 119.05938 224.045837 135.054459 853.604553 138.016327 77.382385 154.010681 25.200953 160.084778 73.01136 163.989182 39.423332 169.060883 72.628052 188.080917 583.375488 213.065536 110.457413 219.069275 80.02829 225.004135 22.442757 229.997543 192.857574 237.051147 31.417459 237.07103 145.089294 240.051666 73.492104 244.063736 94.566238 253.000061 33.867184 256.070618 231.996765 257.076782 462.945465 257.082581 38.745472 271.075439 33.951351 272.018097 32.944561 273.003662 228.085159 274.034698 345.362518 300.014435 7152.944336 300.827881 23.267723 302.011902 1172.941162 302.028625 103.209908 320.068573 130.012482 348.063995 159.7836 388.078308 83.80011 389.080048 112.338234 390.071381 130.188934 408.082214 12705.569336 408.100739 61.243553 408.105804 122.741333 408.115662 20.063951 408.179657 51.519947 409.341827 22.903034 410.114349 67.362 410.183807 11.503987 410.277618 60.216751 END IONS BEGIN IONS TITLE=CCMSLIB00016263979 PEPMASS=315.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7325915 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3 INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3 INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263979 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263979 SCANS=35 56.04892 104.99128 70.066551 281.078125 79.056801 73.120407 91.05423 903.491455 99.09066 320.437439 102.047104 244.96637 103.053673 956.297424 103.063187 78.307541 105.070961 86.589661 114.045959 212.517487 115.054146 8766.756836 115.061989 24.218304 115.068512 91.039124 116.186409 27.859863 117.069695 3005.039795 128.061783 742.14679 130.040985 213.44902 131.049973 333.780243 131.084885 55.717915 135.043915 603.310059 141.068451 75.579216 142.076401 538.219299 143.049911 697.681885 143.062668 64.607819 144.069168 60.222042 145.065475 46.340714 152.058044 84.643372 155.060486 79.811432 156.058655 182.168457 157.06427 559.998657 157.102646 566.245483 159.044678 673.355591 170.074844 45.4263 172.05162 516.723267 173.059174 36842.882812 173.073822 88.863762 173.335907 29.168291 173.925919 17.240839 173.935196 32.287861 174.14949 28.676416 174.169022 20.325764 174.253571 12.343994 174.301422 25.628855 174.347321 35.172333 174.383774 16.855047 185.060699 121.376205 185.096191 568.340393 186.067337 508.767395 215.106476 1249.768433 316.212585 45.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016263980 PEPMASS=327.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=956590-23-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O INCHI=InChI=1S/C17H18N4O3/c1-20(2)6-7-21-15(22)12-5-3-4-10-8-11(19-17(18)24)9-13(14(10)12)16(21)23/h3-5,8-9H,6-7H2,1-2H3,(H3,18,19,24) INCHIAUX=WCKZRLOUKYFJDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263980 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263980 SCANS=36 68.997223 94.996613 72.082207 170.688309 115.054077 401.811981 140.050095 1716.206421 142.065201 1404.949219 165.044952 2175.773926 167.059235 683.710327 170.060715 1062.438721 183.056503 328.420105 193.039154 1005.415955 195.054077 1221.959106 196.050415 189.989838 211.052322 240.455673 213.064178 146.89949 221.034805 6222.48877 237.064972 146.469223 238.060349 531.540405 239.082062 1960.862915 265.021057 81.535286 265.060638 36659.890625 265.079376 120.010162 265.532837 19.474873 282.038361 67.154152 282.087372 17740.533203 282.108185 153.708923 283.106384 86.21344 END IONS BEGIN IONS TITLE=CCMSLIB00016263981 PEPMASS=371.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Artilide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3 INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263981 SCANS=37 42.034439 184.098526 44.049603 1423.242676 45.033375 98.64904 54.034332 110.194855 55.053791 130.752396 56.049431 488.422455 57.070004 1151.808228 58.065052 4151.987793 66.032608 73.875999 67.055 87.450661 69.255463 38.806129 70.065002 1735.780151 71.048737 62.458611 72.080803 1014.201355 74.094803 88.236649 77.039093 118.690025 80.048317 97.357086 81.001076 88.355644 84.080772 6563.433105 84.093498 47.041134 86.096428 2139.750244 86.105217 80.256813 91.054077 2307.397705 91.064781 39.141979 92.048584 164.474991 95.084785 202.982788 96.080162 78.07962 98.096657 5027.755859 99.104668 150.963989 100.111794 8888.40918 100.119003 72.659126 100.125534 62.1651 100.252281 20.343683 103.054375 568.889038 105.057304 97.255463 105.070496 296.877075 106.064911 2312.46875 106.080406 40.908936 112.112106 1179.564087 114.127396 885.394104 115.054115 4557.973633 115.064713 204.845764 116.049469 346.021027 116.06282 339.426422 116.997192 53.602531 117.069778 48318.546875 117.082878 583.897461 117.988419 15.148826 118.064705 2822.552002 118.887489 22.394581 119.079758 42.806648 120.043991 304.951996 121.076416 77.720444 122.059914 392.61731 124.112038 462.556335 126.127403 5425.742676 126.144241 50.544075 127.054405 5043.054688 128.143265 2419.20874 128.152969 86.440918 129.069702 346.345764 130.064941 3470.436523 130.078583 220.553482 130.158279 768.865967 131.078247 102.597305 135.104202 141.872772 138.127609 401.807495 140.143555 15704.603516 140.15416 247.155685 142.062988 200.150269 142.159286 4039.240234 142.179794 45.64537 143.072617 5502.737305 143.132278 27.587255 144.069305 154.390152 144.080856 54095.332031 144.095306 312.314545 144.233658 63.764126 144.807358 64.93177 144.94725 37.771526 145.046768 36.380131 145.064499 1433.683716 145.074432 49.005726 145.125763 22.268091 145.19812 19.88526 146.096115 1824.987915 148.111206 88.918823 152.144928 95.328873 153.150558 101.537834 154.159805 803.092285 155.060394 1404.357666 158.096619 104.169281 160.099976 96.519196 162.091309 244.983353 163.098297 76.633934 168.174515 1263.201172 175.122726 120.400253 182.190247 273.654297 184.041748 395.613403 189.139496 42.396137 198.058624 371.886108 217.173569 46.2281 219.186737 148.834137 224.074326 4600.95166 224.093872 90.517532 231.185974 3993.663574 249.198914 189.013351 255.118027 82.973289 259.215698 157.897675 269.135223 180.882172 270.137512 114.893112 274.240295 5366.363281 274.256348 64.017105 292.252136 432.593781 297.162231 996.532654 311.181152 808.899048 336.635406 11.97413 353.226105 19702.289062 353.245514 46.814247 354.248169 26.147661 371.234375 824.16803 END IONS BEGIN IONS TITLE=CCMSLIB00016263982 PEPMASS=393.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=7-Ethyl-10-hydroxycamptothecin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(O)cc2 INCHI=InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3 INCHIAUX=FJHBVJOVLFPMQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263982 SCANS=38 197.071304 41.251057 212.094147 98.171608 264.126465 390.16272 265.136292 28.382736 292.116333 337.969849 321.160339 154.701706 331.139923 70.867409 331.148102 103.562042 333.128937 26.970947 334.128601 80.102783 336.112457 79.324265 349.154755 4432.333008 349.178192 62.310467 349.191559 43.979069 364.105927 131.613052 375.134888 73.266548 393.145294 1489.861938 END IONS BEGIN IONS TITLE=CCMSLIB00016263983 PEPMASS=362.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ReN-1869 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc23)C1 INCHI=InChI=1S/C24H27NO2/c26-24(27)20-9-5-15-25(17-20)16-6-12-23-21-10-3-1-7-18(21)13-14-19-8-2-4-11-22(19)23/h1-4,7-8,10-12,20H,5-6,9,13-17H2,(H,26,27) INCHIAUX=RXWDEUWOJGGNHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263983 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263983 SCANS=39 39.024395 29.122644 45.070099 10.567795 55.054054 81.727943 56.048519 40.792252 57.033081 17.533213 65.039444 108.532867 67.054199 32.729778 68.049446 32.925995 70.065887 25.885075 77.038528 369.27597 79.054237 750.499695 80.049377 43.755127 81.069832 29.963671 82.064461 100.918869 84.080818 126.781738 91.054008 8284.538086 91.063217 154.034912 91.598175 10.778028 91.700546 13.098956 92.062805 53.310196 94.065155 52.775398 96.080719 217.9617 98.096603 43.584881 99.044189 172.857651 103.054016 811.413452 103.085686 18.472527 105.052467 14.228345 105.069839 6763.287598 105.078606 31.609877 105.084663 15.430199 105.75341 16.012285 108.044098 50.101768 110.096252 85.209747 114.09053 30.965899 115.053833 1511.168579 117.069603 6278.618164 117.079239 81.601784 117.083298 25.664024 118.077606 24.01405 122.096649 196.393295 123.104774 43.833141 124.111923 527.481812 126.054756 32.536926 126.089722 24.056343 127.05452 116.282082 128.062576 221.277771 129.069717 1301.674683 129.08342 10.033747 130.079865 13.320566 130.085373 10.666786 140.070267 29.745932 141.069107 570.559937 142.078201 44.814491 142.085938 912.466431 143.094421 43.881672 150.089432 14.542089 153.069092 181.130447 154.07959 34.926575 154.085205 285.710327 155.08519 1592.14624 155.098907 38.274242 156.099457 107.923058 165.069901 98.883308 167.087402 12.71779 168.08902 17.093462 168.101562 786.145325 178.077438 1045.927246 178.085281 22.950853 179.084885 1137.664795 179.092712 13.198512 189.069336 30.502874 190.078278 253.473038 191.085236 3188.654541 191.097382 38.580429 191.108292 15.732356 192.075714 24.35495 192.095871 217.707825 193.094604 43.9478 202.071838 26.738611 202.078781 32.250389 203.085129 613.795776 204.086472 20.736891 205.101074 1148.408325 206.109711 21.373621 207.121857 21.239838 216.093185 36.527798 217.10083 149.323486 218.096069 17.400705 218.10881 1554.145508 218.117477 21.714478 231.115677 167.623047 232.125793 41.206066 233.1194 27.569521 233.132355 3951.471924 233.146545 54.252071 233.152863 15.673487 234.61882 12.832821 235.149658 26.355412 257.144196 16.456753 316.206512 102.021271 316.214691 12.638181 344.195526 42.552177 344.203979 81.719765 362.211487 3363.20459 362.227448 18.612886 362.241364 14.93849 363.235687 27.038801 END IONS BEGIN IONS TITLE=CCMSLIB00016263984 PEPMASS=345.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eupatilin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1 INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263984 SCANS=40 68.997765 87.800827 84.019653 58.485474 112.014969 71.623451 119.049164 51.502998 140.01033 241.706955 147.044113 54.145378 168.005554 137.921371 329.064423 99.368607 330.073364 1663.620605 345.092804 98.233063 345.100342 216.748627 END IONS BEGIN IONS TITLE=CCMSLIB00016263985 PEPMASS=464.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SETILEUTON [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)(c1nnc(NCc2cc3c(cc2)c(-c2ccc(F)cc2)cc(=O)o3)o1)C(F)(F)F INCHI=InChI=1S/C22H17F4N3O4/c1-2-21(31,22(24,25)26)19-28-29-20(33-19)27-11-12-3-8-15-16(10-18(30)32-17(15)9-12)13-4-6-14(23)7-5-13/h3-10,31H,2,11H2,1H3,(H,27,29) INCHIAUX=MAOIDRRXRLYJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263985 SCANS=41 105.033195 375.22113 105.040649 12.072844 123.023689 354.182037 176.061859 17.880732 177.068954 192.407593 196.069107 197.628326 197.075394 369.936951 225.071304 678.952515 225.077148 46.782856 225.086578 35.084824 253.065826 6113.02832 253.082138 45.146603 253.100327 34.160557 464.113586 36.567719 END IONS BEGIN IONS TITLE=CCMSLIB00016263986 PEPMASS=441.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=216691-95-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3 INCHIAUX=HIJCSNHREFFOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263986 SCANS=42 65.040085 163.437103 107.048889 233.632782 111.044136 138.040665 117.056282 163.294159 120.045731 1229.143188 121.028908 473.674072 121.039146 95.171539 123.995834 176.228714 125.015121 243.249054 129.070679 321.807495 138.009171 94.787804 141.069763 4751.241699 151.988251 115.869766 152.023087 156.616257 152.02948 145.726807 152.061981 733.296692 153.069794 4514.083984 154.041565 145.444717 155.085617 250.800507 156.081055 772.876709 165.021133 139.96315 166.04274 404.350067 177.020752 120.428848 179.036957 110.183609 180.021591 159.628326 181.064224 2766.287109 193.016754 285.902161 209.083191 172.187424 243.043243 1037.543091 246.072144 241.317947 257.047791 1597.202271 258.04245 80.164886 261.078735 188.118286 263.073944 59.420586 271.06369 2497.90918 273.061768 471.944397 285.04126 402.799225 287.060516 483.086548 294.104218 109.530495 300.06485 244.834183 305.083771 70.714104 349.147217 266.985626 384.116211 327.094818 397.109497 91.95108 412.108948 494.130432 412.125488 175.70488 413.126648 141.013748 413.14325 274.228943 441.136169 14850.265625 442.01474 20.644854 443.169891 71.934563 443.454163 21.077509 444.415253 27.297968 END IONS BEGIN IONS TITLE=CCMSLIB00016263987 PEPMASS=391.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Regadenoson [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21) INCHIAUX=LZPZPHGJDAGEJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263987 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263987 SCANS=43 39.023346 176.286591 43.018234 300.845123 45.035698 51.843346 55.018143 454.735504 57.033455 1143.192749 57.039074 116.804642 57.044708 139.439728 58.028648 474.170685 59.047985 82.107079 61.02895 260.72522 66.033157 157.014694 69.033348 304.284027 69.041542 234.585785 71.012436 502.016998 73.028931 468.401062 82.028801 1452.222778 83.059929 406.984009 85.027992 508.591034 95.023438 590.21582 97.02787 247.256836 107.035759 168.221863 109.050575 87.431702 109.06102 65.101471 120.054588 40.940453 126.06665 356.748108 134.046326 4068.996338 134.053162 49.903332 134.059052 13.297108 135.057434 74.951057 148.061798 31.996174 152.056564 569.249939 160.061005 34.901993 161.058075 252.95256 174.076996 103.411163 176.066299 103.496719 177.0504 98.562767 178.084274 208.104858 185.057404 105.359261 190.083466 94.23835 200.067963 249.618561 201.051743 373.672516 202.083893 1827.472656 211.036438 223.696106 228.062515 3564.979004 242.077621 698.004822 259.104889 23463.060547 260.132294 57.415237 260.516144 17.328445 261.101196 121.329414 301.118713 79.556473 END IONS BEGIN IONS TITLE=CCMSLIB00016263988 PEPMASS=413.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Regadenoson [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21) INCHIAUX=LZPZPHGJDAGEJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263988 SCANS=44 40.809349 11.0 57.322861 11.0 74.440277 11.0 77.097862 11.0 98.665207 11.0 107.084084 72.0 118.198997 11.0 230.088638 83.0 299.628479 11.0 324.822327 11.0 414.134125 115.0 439.907288 11.0 452.607635 11.0 529.796143 11.0 530.374695 11.0 555.300171 11.0 592.774536 11.0 649.24585 11.0 835.016785 11.0 937.52124 11.0 1016.524536 11.0 1084.484253 11.0 1108.469727 11.0 1138.666626 11.0 1254.528931 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016263989 PEPMASS=314.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Reboxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccccc1OC(c1ccccc1)C1CNCCO1 INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3 INCHIAUX=CBQGYUDMJHNJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263989 SCANS=45 39.262196 13.259396 41.027649 405.900208 41.029602 80.633057 44.049805 412.959564 45.033588 136.505417 54.033356 101.324928 56.040512 67.46933 56.049492 14792.524414 56.057072 83.353973 56.742638 24.061094 57.057472 1264.631714 57.143547 13.972665 58.040947 17.861 58.064835 155.375443 65.038765 588.849854 68.050972 129.034927 70.028778 835.974548 70.066765 48.592907 72.04438 1078.687378 77.03833 273.939575 79.053795 236.020569 84.044052 434.746185 85.052132 10243.713867 85.058777 142.254028 91.053925 30827.029297 91.065575 170.745239 91.612312 15.061723 91.824532 13.452699 98.059967 642.482971 98.065674 120.662468 103.053925 552.542725 105.07 1042.398926 105.077827 71.9207 115.054642 561.818787 117.05735 139.037964 117.069656 974.122681 118.06311 70.481224 119.04985 78.87001 119.088577 51.052303 120.080284 100.092384 121.066994 92.978386 127.053658 41.512093 128.062576 161.32312 129.070572 504.805939 130.065308 1234.364136 130.080185 12.064069 131.08432 100.995499 133.064377 487.956299 141.070663 71.05336 143.072876 136.282654 144.074356 61.332581 144.080994 123.933609 145.088287 62.9627 146.096497 222.082657 147.081116 75.024162 148.077087 16.469904 148.111984 172.710938 158.096436 497.430573 174.090118 300.947662 176.106903 5819.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016263990 PEPMASS=566.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=161302-38-1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37) INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263990 SCANS=47 349.185486 54.441624 366.215332 3941.554199 367.267151 25.168869 466.263947 195.586792 END IONS BEGIN IONS TITLE=CCMSLIB00016263991 PEPMASS=544.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=161302-38-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37) INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263991 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263991 SCANS=48 44.04998 755.423401 57.069939 256.453613 58.065063 550.433167 68.049446 100.191917 72.044212 1086.463501 91.05394 1397.76355 93.07 65.296303 101.070946 42.818897 105.070702 314.952972 115.051048 47.78479 117.069794 339.84668 119.08593 109.757896 120.080521 3031.64624 120.097389 70.013588 128.061203 85.8993 129.069504 1363.100708 131.085724 442.439697 133.064362 306.550446 134.096054 4579.461914 143.072617 30.629881 143.08548 79.911186 146.060333 147.601776 146.096268 1193.788696 146.111298 22.896864 147.079208 29.761723 148.111359 255.257584 150.090866 4094.477539 150.103729 40.660336 150.19841 28.887037 158.09819 193.655472 160.112061 572.862854 160.121384 101.377327 164.068832 44.316002 164.10759 681.554321 165.106705 33.504459 176.107574 438.990173 181.132706 1070.963501 193.133469 908.671387 208.095947 46.810799 208.152359 67.089989 209.100616 78.203758 250.163361 67.036713 251.159821 85.348526 266.155029 121.465012 292.171417 54.4394 309.192932 111.28553 309.200104 173.042969 326.223022 104.042686 327.195251 91.07386 327.207214 1193.666382 344.233276 16014.62207 344.251129 162.701309 344.291779 34.260841 345.251251 14.174087 345.744598 11.351909 347.206329 27.36661 366.216522 35.346363 370.212006 215.886627 414.199402 74.13868 432.211639 590.65686 432.216492 38.710182 432.253387 56.877636 433.205231 37.562946 433.220673 16.699259 444.287323 184.059662 END IONS BEGIN IONS TITLE=CCMSLIB00016263992 PEPMASS=567.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telcagepant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1 INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40) INCHIAUX=CGDZXLJGHVKVIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263992 SCANS=49 41.038429 17.242155 55.054806 55.943829 56.049835 143.855957 67.052032 19.706753 67.054947 103.804657 82.028152 89.338661 82.064743 56.291264 84.080597 1569.988037 84.091827 13.823478 110.020378 30.238142 127.035866 466.714661 133.044495 29.431334 136.045029 45.619572 136.050171 635.248352 136.062103 36.560581 153.051392 176.513809 167.067459 36.650013 174.06636 441.042816 174.081802 14.002262 177.051865 14.505776 179.06665 74.86293 181.023041 26.707392 194.077332 22.097994 196.090591 78.067619 202.097595 148.57666 219.123444 2860.37793 222.074524 17.594889 245.10257 1401.407104 246.11319 35.231251 278.095398 277.565765 305.110901 21.111454 349.096832 1048.411865 END IONS BEGIN IONS TITLE=CCMSLIB00016263993 PEPMASS=393.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=A2B receptor antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(=O)c2c(nc(-c3cn(Cc4ccccc4)nc3)[nH]2)n(CCC)c1=O INCHI=InChI=1S/C21H24N6O2/c1-3-10-26-19-17(20(28)27(11-4-2)21(26)29)23-18(24-19)16-12-22-25(14-16)13-15-8-6-5-7-9-15/h5-9,12,14H,3-4,10-11,13H2,1-2H3,(H,23,24) INCHIAUX=IWZAITCKZZQXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263993 SCANS=50 55.029152 28.737953 58.065159 37.57238 65.037971 30.901596 70.064476 56.545727 80.049957 22.357473 91.053909 2207.741455 91.063156 28.049995 184.085953 147.867737 266.102753 642.114136 266.109497 96.400146 280.154358 58.341553 290.136444 42.113655 290.141785 30.767706 292.082489 228.079285 292.128998 23.863598 308.145447 46.557457 308.150543 453.938873 309.102325 44.19516 309.110199 610.922546 309.129089 12.030124 309.143677 70.460281 310.094788 59.942474 310.117554 29.235165 351.157501 1114.244507 393.204346 665.28241 393.234741 30.500425 END IONS BEGIN IONS TITLE=CCMSLIB00016263994 PEPMASS=451.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Suvorexant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1 INCHI=InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3 INCHIAUX=JYTNQNCOQXFQPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263994 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263994 SCANS=51 77.03817 662.393188 103.054161 259.184113 104.049255 6859.770508 104.06546 47.533459 130.064941 202.725357 131.059921 469.146179 132.044159 896.49231 159.054703 544.067688 186.054413 56.721561 186.06575 34754.925781 186.080048 248.997208 186.084534 17.439964 186.304214 32.229244 187.106522 30.738789 187.124039 11.92561 188.06395 132.811722 451.163971 121.153969 END IONS BEGIN IONS TITLE=CCMSLIB00016263996 PEPMASS=463.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rimonabant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263996 SCANS=53 42.034313 1140.452759 55.054443 1454.281616 56.049534 1657.641479 82.0653 408.120148 84.080734 9091.547852 84.088043 104.472534 99.090919 1482.008545 125.014961 298.597137 128.047668 323.618439 132.960831 56.492619 137.014191 2047.55603 139.011459 315.373596 140.048843 120.18074 156.057541 66.653282 159.97049 476.657196 162.011444 66.879509 163.018173 298.192841 164.025833 3962.626465 299.014557 326.49408 328.017578 61.902248 334.994507 139.220901 337.005585 1058.275024 339.001587 299.740387 362.985687 38400.320312 364.981934 17945.451172 366.066162 10.16332 380.996002 4110.187012 381.021454 88.773773 382.992493 1838.997803 463.08609 1590.642212 465.082428 521.216919 END IONS BEGIN IONS TITLE=CCMSLIB00016263997 PEPMASS=485.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rimonabant [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(Cl)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 INCHI=InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=JZCPYUJPEARBJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263997 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263997 SCANS=54 82.804214 11.0 155.324936 11.0 160.798264 11.0 228.198547 97.0 242.323349 11.0 253.200287 11.0 259.152893 11.0 307.884033 11.0 485.069641 82.0 539.645508 11.0 852.847351 11.0 927.698242 11.0 1295.987061 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016263998 PEPMASS=791.864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ioxilan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32) INCHIAUX=UUMLTINZBQPNGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263998 SCANS=55 60.044788 10.305377 277.081055 12.510783 311.941772 20.572474 344.972382 34.639896 344.977814 16.072014 368.981964 20.046749 369.151703 53.283897 388.976715 11.386031 404.996948 29.704062 419.008331 140.529114 431.013916 23.855024 435.00592 26.86067 436.034546 102.561249 449.012543 23.595678 449.023102 81.236519 470.869965 23.892593 471.875519 48.400688 496.055481 28.002861 498.864532 66.020111 501.883606 19.855957 501.891205 14.842892 512.879517 89.269859 528.869202 17.91897 530.891602 92.992058 542.870117 11.412273 542.886475 15.990813 545.908325 45.528938 545.916138 68.878899 546.905151 23.126844 557.917664 15.746909 560.90387 50.649296 561.929321 51.330605 561.935913 53.433887 572.899902 156.708145 575.919434 63.138958 596.764954 60.798531 602.906677 65.448166 602.916748 50.403912 604.947205 11.370496 622.77356 24.464127 622.942505 29.83568 622.954712 59.789082 626.762756 48.650959 626.773254 120.956696 639.754272 62.049854 640.779846 13.105807 652.787537 20.147934 656.777039 12.352803 656.788574 41.204159 670.805298 28.1936 687.828186 22.729389 700.801514 17.5492 773.830383 10.717782 773.84845 47.204521 773.857239 497.349518 774.868408 32.495773 END IONS BEGIN IONS TITLE=CCMSLIB00016263999 PEPMASS=358.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6895923 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cn2cc(-c3cc4c(cc3)n3CCN5CCCCC5Cc3n4)ccc2n1 INCHI=InChI=1S/C22H23N5/c1-2-9-25-11-12-27-20-6-4-16(13-19(20)24-22(27)14-18(25)3-1)17-5-7-21-23-8-10-26(21)15-17/h4-8,10,13,15,18H,1-3,9,11-12,14H2 INCHIAUX=HCKNYEGHWWKJLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016263999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016263999 SCANS=56 42.03566 32.62429 54.034512 16.844227 55.054531 16.857857 82.065819 146.371536 91.052742 19.173277 110.096924 227.693085 110.103798 34.555759 248.1035 100.960014 275.125214 10.21877 275.130035 364.766388 276.128174 39.225452 330.17215 193.173996 358.202881 3132.775146 359.225861 37.556423 360.213684 11.398149 END IONS BEGIN IONS TITLE=CCMSLIB00016264000 PEPMASS=355.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVR-560 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN(C(=O)C2CCN(Cc3cc4ccccc4[nH]3)CC2)CC1 INCHI=InChI=1S/C21H30N4O/c1-2-23-11-13-25(14-12-23)21(26)17-7-9-24(10-8-17)16-19-15-18-5-3-4-6-20(18)22-19/h3-6,15,17,22H,2,7-14,16H2,1H3 INCHIAUX=FPGQPLSGSMKCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264000 SCANS=57 44.050953 134.697067 56.051083 208.223297 72.081757 198.394562 77.039276 404.283356 82.066429 101.585854 84.081161 1539.74292 103.054794 615.260681 112.076126 1537.728516 115.12307 2622.36084 130.065384 12630.268555 226.190872 1716.004272 END IONS BEGIN IONS TITLE=CCMSLIB00016264001 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-SFQ6J6N9F3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1 INCHI=InChI=1S/C21H22Cl2N4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23/h6-9,13,15H,3-5,10-11H2,1-2H3 INCHIAUX=SUCZRVASFXLXDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264001 SCANS=58 55.055519 1527.753784 55.06329 37.003685 119.059311 67.877014 122.084061 20.791609 132.054276 40.282673 145.06279 209.107864 220.094467 44.033714 255.058548 60.77956 305.031799 29.332079 317.034515 305.197571 319.039001 67.894913 319.050201 217.443512 321.0466 59.169247 321.05072 28.34569 325.124969 62.166363 331.052032 537.555054 333.047699 51.219746 334.053894 142.08168 345.067352 158.935959 347.082458 3607.801514 347.098785 59.456299 349.094147 41.537739 359.073334 25.42551 359.084839 154.478745 361.081238 84.378845 373.099487 468.560089 375.095795 93.118759 401.129608 13750.433594 401.15094 180.850479 401.164703 28.371161 403.146454 148.370804 403.172424 66.70549 403.214233 27.150692 404.365021 29.815191 END IONS BEGIN IONS TITLE=CCMSLIB00016264002 PEPMASS=558.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid [CCS=236.556]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1 INCHI=InChI=1S/C27H31N3O6S2/c1-2-3-8-21(26(33)30(15-19-6-4-11-37-19)16-20-7-5-12-38-20)28-27(34)29-22(14-25(31)32)18-9-10-23-24(13-18)36-17-35-23/h4-7,9-13,21-22H,2-3,8,14-17H2,1H3,(H,31,32)(H2,28,29,34) INCHIAUX=DWNIDSJEAZSEJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264002 SCANS=59 86.09713 7003.830078 93.034309 134.701324 96.970146 90.862152 97.011147 16425.416016 97.023438 169.014618 97.798294 34.41502 99.007759 488.263794 123.043274 411.767303 129.102417 2534.303711 131.112793 29.738144 149.022522 115.052132 151.039001 4294.419434 157.097015 645.271301 160.034592 204.168488 176.033768 106.3461 193.014008 641.072937 193.049454 2390.037109 262.104767 10.330781 323.125031 70.68454 END IONS BEGIN IONS TITLE=CCMSLIB00016264003 PEPMASS=354.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amopyroquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c(CN2CCCC2)cc(Nc2c3ccc(Cl)cc3ncc2)cc1 INCHI=InChI=1S/C20H20ClN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23) INCHIAUX=YNWCUCSDUMVJKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264003 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264003 SCANS=60 104.050323 91.862404 105.035286 356.441895 130.064621 321.849335 177.03595 211.474503 202.041336 83.104385 219.092606 238.236084 226.191589 147.462631 283.063782 20052.550781 285.061523 7301.171387 543.197571 10.794781 END IONS BEGIN IONS TITLE=CCMSLIB00016264004 PEPMASS=401.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL277482 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C(=O)c2ccc(-n3ccnc3C)cc2)n(C(=O)c2ccccc2)c(=O)[nH]1 INCHI=InChI=1S/C23H20N4O3/c1-3-19-20(27(23(30)25-19)22(29)17-7-5-4-6-8-17)21(28)16-9-11-18(12-10-16)26-14-13-24-15(26)2/h4-14H,3H2,1-2H3,(H,25,30) INCHIAUX=HDGGLRXLUOOMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264004 SCANS=61 39.091805 11.0 51.853558 11.0 54.900814 11.0 63.373821 11.0 105.033714 69.0 116.056023 146.0 118.066254 107.0 158.083649 1691.0 162.419724 11.0 172.058304 114.0 184.084656 96.0 184.218933 11.0 199.123886 13.0 203.079453 18.0 210.108963 77.0 222.858994 11.0 225.115555 107.0 225.127869 337.527924 240.135651 109.0 242.12822 110.0 254.088745 123.0 255.131287 69.0 267.099396 74.0 267.124542 1203.0 267.135345 60.0 269.698212 51.0 280.107422 198.0 281.132355 11.0 282.107544 62.0 295.117706 820.0 296.126953 1538.409912 330.146545 143.0 340.140747 105.0 346.115082 254.0 357.172546 253.0 358.154724 186.0 373.168396 57.0 401.161804 2336.890869 819.051086 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264005 PEPMASS=340.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Edivoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CC(O)(C2CCOCC2)C2CNCCO2)cc(F)cc1 INCHI=InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3 INCHIAUX=CPBHSHYQQLFAPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264005 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264005 SCANS=62 34.013474 16.221741 42.035851 376.54068 43.019855 393.476471 43.043652 821.104065 55.055721 1464.409668 55.063854 27.12331 56.05088 3374.141357 56.061615 118.023857 57.898277 116.899246 58.066303 22817.267578 58.075596 245.488449 59.06255 141.617157 65.039993 115.161682 67.055809 413.547974 69.071236 159.96666 72.045456 431.037689 72.080803 103.810028 74.060997 1728.9375 74.069572 87.054298 77.03875 282.739044 77.091438 34.360462 79.054352 410.839142 81.035034 97.207191 82.067184 108.660934 83.029404 1420.973633 83.050056 5879.464355 83.055115 127.707619 86.060623 6302.518555 88.075775 431.738159 91.054718 832.4953 93.07222 256.545105 94.065491 190.069305 95.054237 43.64846 95.084862 93.044167 96.037209 71.892105 97.065262 1890.159912 98.059868 410.399841 103.054817 243.191315 107.074036 111.69368 109.006569 73.025253 109.045212 21176.8125 109.05722 220.491516 109.066002 148.362183 110.10006 84.636864 111.060295 2455.486572 111.066475 191.360184 111.073196 31.164675 111.093475 46.004036 112.075882 540.006958 118.07428 138.853333 119.050041 147.3564 121.063393 158.496872 123.034897 155.859451 123.060333 99.4963 123.07933 85.506554 124.076706 74.089294 125.03965 654.115845 125.081032 100.575798 127.055763 333.510345 137.051361 1166.756592 138.091492 354.590454 139.04512 94.72467 139.05513 17326.158203 139.065063 58.721153 140.603836 14.342319 149.041199 245.1577 152.108276 354.992004 153.069748 112.467209 163.054428 194.153992 165.070572 413.38028 177.07048 475.110382 178.234833 15.392002 179.07811 80.637787 179.085892 202.54744 182.11644 205.757492 188.058777 85.206863 189.069382 312.627289 196.133743 134.976395 201.072296 92.88501 203.087601 306.391052 207.119125 36.376366 212.101135 38.952484 214.075989 133.521454 216.095398 212.566467 219.116333 227.064819 221.098129 271.345001 229.101303 302.310028 231.119888 63.547997 235.113556 114.103455 236.107986 527.727783 240.140533 74.376373 243.119827 266.994446 247.112961 628.691406 261.131226 202.089523 278.153809 389.684357 322.156464 60.332767 322.181976 4057.911621 END IONS BEGIN IONS TITLE=CCMSLIB00016264007 PEPMASS=360.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CAPECITABINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23) INCHIAUX=GAGWJHPBXLXJQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264007 SCANS=64 32.68388 18.068575 38.016693 38.526989 39.025051 312.129883 41.040306 978.2453 41.044548 38.077488 43.020367 33.314915 43.056122 2330.736816 44.708992 18.670349 45.035419 423.919281 55.055466 146.63588 57.034168 45.17522 58.0098 106.889801 59.051235 60.525112 60.025608 72.36586 71.050369 36.045799 71.086533 418.044434 73.029274 442.118378 85.020309 294.454926 87.035934 1628.399536 88.031868 24.054319 103.030434 27.427647 112.030914 1938.758545 112.039795 25.769409 112.044128 17.487165 113.014557 2922.182861 113.027634 101.000389 114.011459 45.680367 129.98645 11.10778 130.031036 86.593887 130.041168 23182.144531 130.050156 195.482544 130.058914 110.186775 130.109177 24.231113 130.720093 12.51405 130.826538 11.741981 131.024994 39.609608 131.037811 189.00325 131.055984 25.776133 156.020248 861.561646 174.030807 12465.424805 174.045975 41.432095 175.026047 39.941883 244.109451 1651.001099 END IONS BEGIN IONS TITLE=CCMSLIB00016264008 PEPMASS=528.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=daunorubicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264008 SCANS=65 42.982876 42.755203 43.019958 162.546494 44.050961 357.571167 45.035679 145.794373 57.034412 108.402657 58.066254 467.299316 60.045143 381.938049 67.055908 149.251587 68.049751 107.836662 69.034584 401.533478 71.050163 707.830566 72.045319 1704.427979 83.04995 117.601532 84.078743 89.267746 86.060471 4526.825195 86.068848 46.606277 91.05629 116.496849 95.04985 175.189743 112.075851 231.221268 113.059738 1036.450195 113.064629 61.397591 113.721085 32.665852 121.064644 116.222076 130.08638 899.322815 135.04451 333.0 185.023468 74.577232 306.051208 157.306686 321.075836 10345.726562 321.097382 10.209922 335.092957 87.008347 363.085449 1569.450806 END IONS BEGIN IONS TITLE=CCMSLIB00016264010 PEPMASS=450.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=131631-89-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 INCHI=InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30) INCHIAUX=KSNUCNRMDYJBKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264010 SCANS=67 58.066483 1005.544922 58.071926 63.744713 72.045418 4588.203125 82.06662 110.808853 99.939392 50.007179 100.051399 37.57246 100.060585 20.241531 100.076233 60733.144531 100.087578 595.216553 100.599716 52.568329 100.639313 21.645239 100.955627 11.071857 100.98851 38.10862 101.073463 231.511444 101.200241 17.706493 121.028366 488.84256 186.089203 43.048626 213.139465 202.374451 220.097305 242.978287 231.148315 91.203476 450.235382 38.073654 END IONS BEGIN IONS TITLE=CCMSLIB00016264011 PEPMASS=342.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Deambp [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2 INCHI=InChI=1S/C20H27N3O2/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-25-19-9-8-15(24-3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3 INCHIAUX=LHJPLYUWEHXOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264011 SCANS=68 44.043861 96.580353 55.013691 119.502037 55.049263 45.608109 72.0784 82.928368 79.016006 195.436249 82.003593 158.266617 92.047638 104.648827 96.104164 53.703514 100.111572 372.177338 101.114365 104.640099 109.026955 40.758755 115.052338 226.898453 116.049934 459.632721 128.060577 277.217957 129.056976 1971.258667 138.003342 46.970093 139.053879 1833.192017 139.066391 57.314438 141.069122 95.257164 142.065689 391.764954 143.066467 91.581352 144.082809 67.931366 154.064941 12743.262695 154.072662 114.29644 155.072906 24730.949219 155.08873 199.702423 157.051727 294.14389 160.077957 197.19426 165.057312 289.193329 165.925568 36.657837 166.016693 35.486649 166.055252 51.965942 166.065231 18953.779297 166.080673 189.513962 167.092102 34.963711 167.52179 20.580507 169.05246 226.578934 169.086975 105.445633 170.059998 669.759705 170.09639 630.028931 171.08046 299.891724 180.079773 251.748428 181.088394 563.095276 182.06015 2006.459717 183.051071 67.605682 183.067902 36072.242188 183.083359 260.855621 183.840485 49.568272 184.054443 262.975067 185.058014 55.410606 185.974716 16.090425 194.060425 12645.022461 195.071442 477.306396 195.334976 12.354991 197.083282 280.198212 198.069229 126.298065 198.091446 52101.367188 198.108566 502.809204 198.508408 57.24271 199.076523 190.731003 199.141968 17.150423 199.186417 10.994008 199.318375 38.833088 210.053162 313.559326 211.062714 6271.67334 211.079956 134.632599 226.086929 83278.40625 226.104996 1250.176392 226.204742 32.800987 226.215546 92.882713 226.522995 42.619415 226.532532 51.349487 226.825302 16.993382 227.25351 21.932758 227.312714 48.652218 227.332855 88.92263 227.370789 36.467369 227.441849 46.490067 227.632751 27.274904 227.672913 11.952222 227.70372 27.181852 227.734406 37.162392 228.048615 35.962814 228.358429 23.399891 END IONS BEGIN IONS TITLE=CCMSLIB00016264012 PEPMASS=435.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ribociclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)c1cc2cnc(Nc3ncc(N4CCNCC4)cc3)nc2n1C1CCCC1 INCHI=InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) INCHIAUX=RHXHGRAEPCAFML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264012 SCANS=69 121.073837 110.727554 146.068466 104.365074 162.103729 415.618225 189.117508 109.320328 237.088425 72.99942 252.112289 701.62384 294.147491 2117.974365 322.141876 15136.807617 353.212097 59.740463 362.204132 90.877419 367.199066 5068.349609 392.22229 184.368164 435.262299 7405.373535 END IONS BEGIN IONS TITLE=CCMSLIB00016264013 PEPMASS=363.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remifentanil Acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1 INCHI=InChI=1S/C19H26N2O5/c1-3-16(22)21(15-7-5-4-6-8-15)19(18(25)26-2)10-13-20(14-11-19)12-9-17(23)24/h4-8H,3,9-14H2,1-2H3,(H,23,24) INCHIAUX=GFJKFSFFMHOISI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264013 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264013 SCANS=70 25.972683 58.499184 42.027569 1261.505859 45.027809 246.850021 51.018494 144.056381 53.034225 11357.498047 55.013668 85.916801 55.049877 1145.048706 56.046268 392.149963 57.02969 1617.256714 58.061573 424.943634 59.045605 7403.13916 59.0541 139.203613 60.040936 162.181183 67.051529 149.787628 71.046638 517.635986 73.026352 171.571976 77.034241 177.53038 78.040436 104.4636 81.031792 20475.632812 81.043159 104.147232 81.068275 79.723595 81.117973 36.719208 81.807213 42.328407 82.063095 295.381531 83.047531 1182.842529 84.042747 8300.488281 84.079247 79.297211 85.063477 1955.461792 85.073784 59.130814 86.058754 678.967712 94.063965 1942.773926 96.079483 565.85553 102.054253 7592.36084 106.064545 535.181152 110.05957 729.781067 110.095329 880.680115 113.05938 43534.0625 113.071884 474.109497 113.369247 20.598797 113.375938 11.9792 118.063782 799.183899 128.071014 795.411621 130.062668 250.90477 131.073135 647.424744 132.083099 173.845642 142.085434 473.191589 146.096497 12269.323242 146.115616 83.359604 148.112 106.854408 152.071884 119.016418 154.085388 575.205383 158.0961 902.52594 170.116974 118.188828 172.097382 102.239189 187.125076 524.883423 202.123795 1684.088013 203.153763 1344.978149 214.107864 8326.754883 214.119324 71.69239 215.303299 19.422003 243.146301 60.629997 247.14389 7302.595215 248.689117 33.567596 259.179962 1174.708862 303.172241 376.635529 307.161682 107.266006 END IONS BEGIN IONS TITLE=CCMSLIB00016264014 PEPMASS=376.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ruzadolane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc(F)c(N2CCN(CCSc3nnc4ccccn34)CC2)cc1 INCHI=InChI=1S/C18H19F2N5S/c19-14-4-5-16(15(20)13-14)24-9-7-23(8-10-24)11-12-26-18-22-21-17-3-1-2-6-25(17)18/h1-6,13H,7-12H2 INCHIAUX=LOKBLLCVOKCEFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264014 SCANS=71 42.027813 902.034363 43.048363 101.465012 56.045437 4507.471191 58.061783 184.70607 68.046761 1456.575562 70.062584 3977.844971 78.03244 105.972008 83.060387 187.427719 84.079544 34830.515625 84.088898 255.9767 84.78392 14.78849 85.076653 77.195946 89.037331 133.77449 93.044594 108.46344 95.028343 106.830482 109.044022 157.650085 113.020004 187.917587 127.035873 1377.308105 128.029892 172.833603 135.047333 63.28149 136.055786 159.353043 140.030792 17219.978516 140.040787 292.720062 148.055725 561.648621 153.038956 245.441711 154.046967 688.42627 156.061401 1471.40918 168.062119 12280.012695 168.079178 88.707542 170.077972 73.718506 177.080994 75.816483 178.046494 423.131866 180.061554 558.57373 182.07753 439.514832 195.073303 329.02182 196.080383 8019.066406 210.095413 173.891159 223.101761 125.800919 225.120224 43713.496094 225.138962 254.301758 225.565109 34.534992 226.703476 38.451012 227.995911 14.53499 376.144073 79.31105 END IONS BEGIN IONS TITLE=CCMSLIB00016264015 PEPMASS=413.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=132746-60-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3 INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264015 SCANS=72 55.052097 32.402534 56.04567 212.34404 65.036186 495.440582 67.051735 128.66861 68.046898 248.819946 70.062782 96.03125 77.03656 373.532898 80.047157 48.434669 81.056282 171.162109 82.063416 955.401855 84.079071 408.848602 91.052895 22393.216797 91.063568 330.485962 91.594894 11.643794 93.068985 4405.265625 93.079468 86.895866 94.064751 228.1586 96.079811 2932.466553 97.076477 64.802048 98.096611 446.571564 103.053856 307.254211 105.069649 63.772923 107.046906 46.336655 108.08075 318.934021 109.06469 556.64209 109.078682 36.258926 110.095543 179.833939 115.054794 98.989449 119.059738 1058.162109 121.051918 147.333832 121.064552 21492.654297 121.074043 104.33326 121.079376 83.697121 121.802971 13.787951 124.101196 74.153458 125.110291 115.492447 129.068268 152.887039 131.085037 66.647369 136.075455 79.115379 141.070038 56.156994 152.061981 717.195068 153.063187 26.168804 155.085495 74.45826 165.06897 637.225647 166.036896 36.644764 166.077713 215.448715 167.085312 9227.05957 167.097366 61.825878 168.686066 17.686367 181.101562 425.114197 184.112045 92.429306 185.12149 20.168537 191.086685 72.134514 193.100952 20.45525 198.128738 61.622475 200.105148 14.753775 205.105484 25.261003 208.112411 82.209679 216.138153 271.643219 226.124207 510.981476 229.14772 65.927391 233.164963 776.029297 274.15921 40.252972 276.175446 1366.082275 316.167999 24.349386 342.184906 110.329262 396.228363 145.857147 396.237701 20.348335 413.258911 12856.030273 413.282928 67.858101 416.936798 14.608449 END IONS BEGIN IONS TITLE=CCMSLIB00016264016 PEPMASS=462.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pimozide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34) INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264016 SCANS=73 39.019238 35.132877 42.027058 72.052078 44.043579 389.391571 53.034672 140.67366 55.050381 1329.411133 55.05621 73.70488 56.045403 788.197632 65.037415 41.863529 67.051384 424.381073 68.046127 94.231346 69.055054 192.275131 69.066154 56.305592 69.070015 72.195435 70.062737 1168.987671 77.03698 40.765972 80.046715 57.122162 82.063362 329.073029 83.027092 36.900742 84.0793 1667.024048 92.047707 37.260708 95.074921 66.963333 96.079803 803.189392 97.077827 17.176712 98.095695 5619.374512 98.105499 80.566208 98.192139 23.77039 99.021355 60.849541 99.0924 67.564651 99.105148 79.796814 103.053223 681.416992 104.294678 14.455519 107.060982 135.485886 109.020996 48.733273 109.036644 86.433235 109.044304 16396.517578 109.052444 21.625248 109.05777 41.464706 109.064468 23.817492 109.998192 23.870546 110.096184 683.794617 112.112358 168.083633 115.528091 16.330572 121.045044 492.850494 122.096855 94.672539 123.060287 1296.620239 124.112038 654.562561 127.054787 318.156036 129.06839 47.220161 130.064789 174.831741 132.672073 10.627569 134.052887 96.880653 135.056046 1129.398315 135.066818 135.689804 145.076294 218.773392 146.051208 59.439907 147.060287 5388.808105 147.070206 43.31028 147.075912 36.767429 148.070892 118.897209 149.075867 3213.456787 155.061142 71.413544 158.044937 34.124947 173.064896 23.123108 173.071228 3152.084229 178.102127 69.011314 183.06015 269.969299 187.083023 22.063021 187.091095 115.347923 196.069611 14.128745 197.076096 84.708557 201.102432 3244.280273 202.108139 32.775764 202.525223 22.332981 203.066772 994.243042 217.08165 195.741119 218.128387 103.61274 230.128998 361.781311 232.114365 12.908138 243.097168 221.442383 274.141174 701.783508 326.172394 2408.955811 328.172058 69.951286 328.187073 11671.125 328.205872 36.959908 329.559906 18.99588 460.221222 60.836555 460.630066 18.401707 461.707855 29.294128 461.966492 22.547911 462.005951 34.584263 462.141418 16.748095 462.194427 36.284004 462.235931 25962.515625 462.262695 130.617447 462.282562 22.277594 463.223358 146.130554 463.281952 26.308018 463.743195 19.672318 464.221588 43.962696 464.30481 22.907568 464.325134 49.293831 465.656128 10.573435 END IONS BEGIN IONS TITLE=CCMSLIB00016264017 PEPMASS=555.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pantethine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) INCHIAUX=DJWYOLJPSHDSAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264017 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264017 SCANS=74 41.032234 83.320572 45.028538 162.907959 55.013481 164.008743 57.0672 95.185524 59.045982 114.443115 67.052551 114.338722 69.067398 112.055138 70.025818 112.139061 71.057892 1705.220703 72.042175 533.25531 73.027145 231.286362 76.020386 392.474548 77.003731 1232.154907 79.052315 78.81778 83.048325 184.025879 84.042938 195.919083 85.063461 431.986755 86.059158 607.756042 87.079185 65.634483 90.054062 93.915779 95.048149 183.51239 98.022301 225.223923 98.060295 149.08374 99.054871 285.986115 100.038803 239.598236 102.035782 160.240509 107.993637 806.697083 112.077301 143.090759 113.058838 394.006744 115.084824 125.758308 116.032944 526.53894 118.03186 6494.617676 118.727676 23.19521 120.025291 70.982246 124.075546 260.970032 125.068329 72.305222 130.031998 3259.969971 130.041061 80.903168 130.087326 212.976578 131.070786 55.172668 132.030304 160.730682 132.048477 37.47052 136.022446 74.766228 142.086227 1119.674683 143.080597 127.384956 147.058578 14357.873047 147.073105 66.127762 147.857117 21.327847 148.056732 360.261841 148.097321 285.527344 148.170898 13.44896 149.074066 478.934357 150.005219 224.308197 153.052307 82.150162 157.109024 247.940018 159.059479 122.082428 160.097565 95.008476 162.004181 162.868576 166.085739 101.008202 173.03862 167.748322 174.11348 95.159218 175.053497 286.584473 184.097122 516.709839 195.062408 366.267151 197.057526 114.304787 202.108429 187.447525 207.062531 302.570801 213.12262 188.105682 218.096085 113.032417 224.089172 1974.275146 237.071594 146.759537 239.067307 70.333374 259.110565 441.82785 266.099121 1435.907104 277.118805 525.104797 277.127411 44.358635 278.099213 3358.477295 280.623016 16.167196 295.114624 51.417133 295.12558 13020.288086 295.145203 154.837601 298.121124 77.858284 305.110657 780.89209 309.128967 162.563797 311.148224 33.662682 321.106018 47.917927 333.106995 41.807999 336.139984 259.905762 352.113129 72.078835 378.151978 80.446869 390.14801 182.266861 407.178253 3564.445801 409.173615 319.708527 417.165771 88.407028 425.188538 2124.520264 435.173431 44.287735 463.173004 25.754492 519.228821 158.791443 537.238953 2087.52417 537.294617 37.410316 END IONS BEGIN IONS TITLE=CCMSLIB00016264018 PEPMASS=577.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pantethine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34) INCHIAUX=DJWYOLJPSHDSAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264018 SCANS=75 68.044525 188.520615 95.032433 84.985802 96.053734 1822.404297 98.05928 94.139847 109.048553 65.501495 122.057968 481.911438 125.045074 186.697906 125.056381 50.082405 126.063721 43.632435 137.069458 111.360916 139.083862 4519.26416 139.096573 96.57325 141.112091 189.245102 196.091217 154.750305 196.098236 89.31424 203.029388 39.438721 267.126495 55.120438 267.132477 338.966644 309.131958 52.28204 332.08609 50.358948 333.085419 37.449429 333.092224 637.338806 430.138458 30.807123 430.151276 34.89817 447.169922 1008.312317 448.186432 27.220594 475.165588 257.975037 475.183899 30.631426 559.220581 173.071732 561.219849 80.080757 577.18988 48.651512 577.232239 18007.259766 577.256348 246.874298 577.27124 23.470707 579.9245 16.560402 580.19873 35.520428 580.227661 103.036865 580.532166 11.993204 580.778381 12.166251 580.837646 49.250961 END IONS BEGIN IONS TITLE=CCMSLIB00016264019 PEPMASS=415.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2256098 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl INCHI=InChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24) INCHIAUX=BVAHPPKGOOJSPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264019 SCANS=76 42.027901 206.323776 44.043621 155.461792 53.034225 1799.335815 54.030178 71.262276 56.045025 158.517944 57.041012 135.373291 67.026291 39.142422 71.058266 133.339523 72.981651 52.04863 81.043198 714.568604 87.993958 60.589024 92.047836 170.208405 95.060356 119.062286 96.054001 86.943283 96.079659 91.997902 97.061859 97.625542 97.075249 93.265587 98.070274 454.975464 107.04982 76.482437 107.061493 134.975311 108.054352 324.933258 117.044609 84.682655 118.065575 51.138046 120.042908 66.065849 122.07151 568.434692 123.066765 219.036133 123.091057 85.362717 134.046616 163.979706 139.004425 216.052689 139.998734 38.150318 143.059341 101.433067 145.077805 30.67849 146.071411 167.022003 148.051956 100.98143 156.053894 320.11731 156.06955 98.786972 158.047256 124.95105 169.060638 90.792198 171.066177 200.948608 172.073059 264.058044 180.031418 165.904343 180.055359 248.058456 181.038147 218.918793 181.066559 243.088867 182.084396 54.311653 184.062256 331.206787 189.019623 68.7388 191.037262 153.080429 194.047104 143.006729 195.05661 224.373718 198.062759 61.063999 207.043915 614.206665 209.039886 81.839615 209.057907 204.227737 209.082703 63.699314 211.073669 298.309662 216.032455 296.050903 216.042542 74.349854 218.026199 85.280777 220.026428 96.768204 224.077957 119.42765 229.014587 95.939362 232.071579 27.155363 235.057755 65.826973 237.097183 80.498978 244.027542 75.611328 245.030273 142.725128 246.042816 124.117798 247.06488 85.929581 249.085678 61.149242 250.085968 87.179558 251.094604 65.85466 261.05249 1044.266113 262.038086 86.979164 263.051178 156.777679 265.095551 519.201782 269.057465 77.051315 271.036896 373.503784 273.0513 247.540924 273.077484 60.050949 277.110077 193.082199 278.120697 56.580227 282.054413 156.913803 284.051971 193.509308 285.054443 404.910797 286.04718 216.768585 287.068207 202.919189 288.088623 117.10038 290.101105 415.07132 291.097839 128.750137 291.111633 2273.489258 291.122467 272.977112 295.07132 30.071516 296.06958 133.641388 297.052185 155.443893 298.06189 268.777069 298.084625 296.19043 300.066193 496.121307 305.115265 1267.832397 306.121704 1980.205811 307.117432 68.939194 308.070831 675.158875 312.074707 316.302551 313.083282 330.87558 318.134827 593.441467 323.08075 460.500153 324.06604 81.456665 325.07666 183.401978 326.061035 62.815514 326.080231 6629.924805 328.076141 1248.510132 333.15863 2636.137207 338.080536 28.489979 339.074066 128.110214 340.083405 145.826645 340.131592 471.857117 341.091522 29839.119141 341.111481 337.76297 342.258759 34.506485 345.121887 70.016457 352.096191 557.79303 354.087036 60.415703 368.125885 613.963806 370.12326 346.628845 373.120392 143.126312 383.140259 991.828857 415.153473 68.719971 415.165894 241.877853 END IONS BEGIN IONS TITLE=CCMSLIB00016264020 PEPMASS=307.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1H-Naphtho[2,1-b]thiopyran-1-one, 2-[(2-methyl-1H-imidazol-1-yl)methyl]- [CCS=175.412]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccn1Cc1csc2c(c1=O)c1ccccc1cc2 INCHI=InChI=1S/C18H14N2OS/c1-12-19-8-9-20(12)10-14-11-22-16-7-6-13-4-2-3-5-15(13)17(16)18(14)21/h2-9,11H,10H2,1H3 INCHIAUX=OCIJPMWDLRFFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264020 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264020 SCANS=77 30.995859 39.018108 44.979694 1192.292847 68.97892 295.149841 95.060577 602.448547 127.054993 93.361786 128.060959 85.481468 139.05455 202.886749 151.053558 97.427109 152.062698 1027.444824 153.069809 3414.746094 155.048492 606.006409 158.02037 239.21875 164.062805 551.317932 165.07019 2565.016846 165.083817 72.347656 171.027069 449.79892 181.060532 79.009842 181.066727 82.147491 186.013748 59.597179 196.033463 100.022865 197.041702 33050.445312 197.055389 156.427795 197.847427 12.813559 197.925613 85.693794 198.19339 26.481266 199.036102 437.377838 213.035355 152.148514 225.036804 17962.367188 225.049576 155.018631 227.031937 132.862274 266.06604 38.015202 307.089081 311.775665 307.101593 134.933243 END IONS BEGIN IONS TITLE=CCMSLIB00016264021 PEPMASS=403.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-1521498 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc(-c2cc(-c3ncn[nH]3)ccc2)cc(F)c1CNC1Cc2ccccc2C1 INCHI=InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30) INCHIAUX=WIEDUMBCZQRGSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264021 SCANS=78 116.056328 46.724972 117.06897 201.39447 132.08078 79.00705 201.050659 314.44574 202.05687 860.311584 214.062607 41.292583 242.077042 1378.473999 270.083679 15939.606445 270.094757 55.944565 270.101532 114.337906 271.346466 27.434025 272.084503 113.497528 END IONS BEGIN IONS TITLE=CCMSLIB00016264022 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=abt-702 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2c(-c3cc(Br)ccc3)cc(-c3cnc(N4CCOCC4)cc3)nc2ncn1 INCHI=InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28) INCHIAUX=RQCXKDWOCUJWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264022 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264022 SCANS=79 145.076279 135.264816 282.099609 26.342302 340.131378 326.94455 402.039154 92.153435 436.075653 460.273041 446.062561 174.857895 463.087646 11181.959961 463.160095 29.953825 465.08551 6396.439453 465.112335 111.380684 END IONS BEGIN IONS TITLE=CCMSLIB00016264023 PEPMASS=330.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odapipam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1 INCHI=InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3 INCHIAUX=SKMVRXPBCSTNKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264023 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264023 SCANS=80 42.034328 197.625046 43.018337 78.399445 44.04982 2865.905762 51.0238 87.824234 77.038612 1353.11377 79.054466 1812.493042 79.06385 96.547974 91.054482 1047.444824 91.06572 75.237572 93.070374 196.119675 103.054733 1293.307251 105.033974 51.287155 105.04657 65.359138 105.070015 5109.04248 107.04834 143.881561 115.054489 2217.001953 117.07 586.161316 118.041229 156.304398 119.08503 349.188049 120.057388 39.588177 121.065659 411.496887 127.053581 252.195129 128.061707 695.844727 129.084549 17.80382 131.049423 267.461487 133.064789 15559.551758 133.087112 51.423222 141.010422 1288.024414 143.009766 88.169617 143.050064 1322.813232 144.057159 4206.381836 144.064148 58.458366 147.080124 1577.569458 153.009369 71.480637 153.071426 114.919212 155.025375 653.704956 157.089737 63.15057 158.073547 50.553425 160.074478 240.979935 161.080597 268.854645 165.068451 62.830303 167.026459 167.521149 169.043152 175.832443 171.080948 769.50293 174.091614 146.179245 176.108231 89.24958 179.025665 4811.901367 181.041092 274.013672 193.099457 155.167664 196.05278 1541.446411 198.047546 125.132851 202.073273 88.480133 210.066788 151.900482 220.088043 201.317505 252.113739 107.35228 263.106995 553.325928 264.115662 1137.198853 264.132233 33.68848 270.042938 128.835114 271.089752 59.389141 284.058594 212.534439 287.085907 174.41806 294.150024 160.142044 299.084656 1195.289551 301.100067 260.458191 330.125092 4003.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016264024 PEPMASS=335.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Radequinil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1 INCHI=InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23) INCHIAUX=JQOFKKWHXGQABB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264024 SCANS=81 43.01873 94.777023 168.069122 41.885662 180.070618 54.65477 181.073853 71.075157 185.052399 136.910172 208.061249 103.135605 209.070755 317.564301 223.074432 33.333088 224.068741 384.898102 234.062561 27.262888 236.059402 143.39241 237.065338 463.930664 249.076599 700.523193 250.062515 56.762878 250.084763 1465.311279 251.065872 124.203194 261.077057 210.359085 265.109009 128.894058 276.075012 458.202576 277.071838 1483.755005 278.081909 2128.527588 278.092255 451.483887 279.068573 48.82095 292.093933 343.921234 293.08606 150.806885 293.103577 16449.353516 293.121796 144.804153 294.076477 275.105652 294.087189 2489.668945 320.092224 338.492035 335.114105 12747.314453 335.134552 45.625671 336.298462 19.162167 END IONS BEGIN IONS TITLE=CCMSLIB00016264025 PEPMASS=529.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZED-1227 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O INCHI=InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35) INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264025 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264025 SCANS=82 53.038975 91.847893 54.034367 200.17601 68.048882 90.047455 78.035255 125.071297 79.055946 60.199379 81.04496 1189.679932 82.065689 92.270996 83.06041 1532.207397 83.067528 100.641602 93.033783 476.059723 93.044601 537.880066 95.060989 538.335632 107.066223 47.156597 108.043701 86.977554 109.039841 41555.792969 109.051956 488.555237 109.317772 18.526793 109.342178 46.895039 110.036751 169.47728 110.069611 39.953011 111.054169 227.824219 121.075294 67.383514 123.055145 9390.347656 123.064629 103.544907 123.742584 15.854878 124.074821 306.093109 124.259415 31.43997 125.067482 31.831125 126.065887 406.610962 126.076294 82.797951 127.04937 132.41983 133.860626 54.594406 136.038208 47.271862 147.090805 178.787766 150.06575 47.765659 150.905014 14.681866 151.03894 84.899399 151.050369 20673.466797 151.062668 242.2845 151.07222 64.804016 152.070862 62.386951 153.062195 14.480843 175.085159 141.666245 176.081696 289.401672 190.096924 158.503632 192.113907 66.4076 201.075684 113.898247 203.094681 44.508011 218.091385 648.89917 231.088928 198.120972 232.107071 76.963287 236.104858 92.70929 246.088364 42.907654 246.10759 60.906933 247.085342 77.440575 249.992111 18.665142 250.118729 14338.148438 250.131363 80.692726 251.414078 17.352821 253.175003 30.184013 259.08078 88.822578 262.154785 107.840385 278.113403 467.262268 308.151001 50.920723 314.078674 126.778549 329.197662 129.505051 330.202972 47.218872 342.192017 155.141205 344.198334 41.894295 354.120392 373.02655 368.137512 71.345879 372.1651 58.055805 379.122101 71.09581 396.128815 582.126282 396.142517 91.07373 397.137665 41.431675 400.213531 109.616539 410.141754 113.583397 428.155701 1315.273438 497.252136 63.209862 END IONS BEGIN IONS TITLE=CCMSLIB00016264026 PEPMASS=551.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZED-1227 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O INCHI=InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35) INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264026 SCANS=83 105.043007 67.36972 274.15448 237.945847 284.139252 65.276588 317.178162 28.428364 342.19635 87.947998 469.208191 97.534004 551.256958 1410.235596 552.254822 18.086535 END IONS BEGIN IONS TITLE=CCMSLIB00016264028 PEPMASS=366.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oprea1_613690 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C INCHI=InChI=1S/C17H23N3O4S/c1-11-14-9-16(24-5)15(23-4)8-13(14)6-7-20(11)25(21,22)17-10-19(3)12(2)18-17/h8-11H,6-7H2,1-5H3 INCHIAUX=LCOLXNYRAYSOSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264028 SCANS=85 42.034081 558.130432 51.022465 53.42804 54.034168 221.590942 55.018333 61.796051 62.005241 23.500967 74.005905 137.068771 77.03952 264.96814 79.054268 450.778534 81.032913 66.540855 83.060257 147.045593 90.045837 65.31871 91.053894 1228.818115 91.061356 134.088745 93.068901 91.112076 94.040215 36.205299 95.060486 1047.732178 97.075478 243.137268 103.053741 250.27832 105.069283 721.590027 107.048721 291.924957 107.086021 81.05349 109.065063 127.147644 109.077026 120.375748 115.032501 89.959702 115.054016 648.411621 116.055786 25.382835 117.05574 57.005978 117.070274 946.994934 118.041023 143.047028 119.048904 227.748413 119.085464 416.825684 121.064796 850.410767 123.091347 29.798994 123.096085 26.844795 127.05603 127.235161 128.063187 298.791473 129.070007 814.606567 131.048782 210.036453 131.070862 38.746151 131.086548 322.393738 133.064514 1064.435913 133.075439 142.228958 134.037201 224.312225 134.059555 155.517715 136.049576 163.64743 136.087784 79.042313 137.061172 261.282166 141.069687 28.778446 143.048019 55.827499 144.057358 502.743378 145.044327 45.790642 145.064499 2651.511963 145.071365 22.049093 146.096497 82.926445 147.080643 1162.94519 148.038986 56.664959 148.082947 29.158308 149.059402 377.907257 150.067337 1180.713745 151.075668 314.156067 157.065125 62.848343 157.072815 74.343002 158.072556 206.748581 159.022369 1482.026367 159.068024 50.396008 159.080673 1278.150879 159.087372 33.857815 160.075577 449.471375 160.088028 5605.819336 161.019333 31.091648 161.059921 1557.151245 161.082642 233.962372 161.096466 75.586449 161.168137 10.53316 162.052567 147.486618 162.067947 25.342791 163.073898 247.425522 164.083237 512.856262 164.107727 62.057663 165.091019 4666.810547 174.06842 126.437248 174.094284 52.44503 175.052124 25.015896 175.074982 521.482727 175.078934 59.381531 175.098877 661.058044 176.071365 142.532242 176.083008 3683.092285 176.106705 74.178085 177.033737 550.350342 177.07785 489.629059 177.090897 121.485962 178.099228 336.699432 188.049088 193.449921 189.091125 156.565018 190.098541 1888.981934 191.054138 21.024256 191.106506 7094.392578 192.10202 2745.133545 192.115692 13.113039 206.116714 726.378845 207.125397 6145.28418 207.133865 30.057121 207.14241 22.335133 218.119186 48.539722 259.143921 128.447433 302.186829 51.185513 323.107361 382.814545 366.147552 832.053955 368.138367 44.065968 END IONS BEGIN IONS TITLE=CCMSLIB00016264029 PEPMASS=399.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imidazenil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1 INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25) INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264029 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264029 SCANS=86 135.049927 44.08527 146.039139 689.339294 173.049026 345.089539 201.046387 142.879684 221.058273 119.790359 221.064423 55.622433 223.062256 106.340813 226.038498 91.749748 274.077148 218.785065 275.064362 108.399414 275.084686 465.962036 276.070648 512.14978 303.079834 4045.67749 303.098877 28.195162 354.002228 425.003082 381.999176 10454.540039 382.016266 112.262947 383.996368 5237.270996 400.009094 1858.116577 401.024658 55.588219 402.005676 623.828552 END IONS BEGIN IONS TITLE=CCMSLIB00016264030 PEPMASS=435.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUPENTHIXOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2 INCHIAUX=NJMYODHXAKYRHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264030 SCANS=87 41.039558 101.266426 42.035473 232.179443 56.049259 1458.227905 70.065117 1979.068237 82.06514 2233.477783 96.08123 1853.434082 97.076164 5205.403809 98.097908 240.433441 99.093239 226.859726 100.075859 6341.061035 109.012238 87.840141 123.092697 191.151016 124.100067 655.135193 128.094193 2613.655518 221.038269 108.934288 279.042847 219.818878 305.060211 5873.378418 307.074982 1475.657715 362.118988 2050.210205 390.136963 1939.82251 435.170776 10628.785156 437.166321 426.340637 END IONS BEGIN IONS TITLE=CCMSLIB00016264031 PEPMASS=584.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9826022 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1 INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3 INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264031 SCANS=88 42.034431 129.167328 44.049973 453.82724 55.018738 79.3218 55.055214 337.608459 56.049751 492.763123 58.065868 69.904747 68.05014 183.70961 70.065086 755.477844 72.081245 533.840149 77.039032 210.723755 79.05452 461.230957 81.070915 84.775795 82.065407 276.423035 84.080849 12139.011719 84.092957 151.730164 86.060463 211.164032 86.097107 49.159119 93.069931 102.379707 95.04892 114.407722 96.08065 547.360596 98.095871 437.328949 105.069557 2366.534424 107.04911 1245.304443 107.062813 35.087833 110.086906 20.687452 110.096436 7519.576172 110.10759 184.643814 110.891579 12.247475 112.075439 42.072975 112.111351 231.384171 115.054222 65.795448 121.064186 119.968109 126.092239 757.439392 128.106903 3055.000977 128.114395 65.943245 128.123337 46.19825 131.046967 39.132294 133.064819 1872.308228 133.072556 38.736504 151.866547 16.706524 160.038193 59.701572 165.07785 40.514111 168.102722 44.773335 180.098022 11.310512 180.104248 157.350098 192.066193 206.848206 194.084274 153.774643 202.126663 49.367107 204.139008 974.029968 206.078537 62.270435 220.132645 3136.262207 220.146179 27.205925 222.1371 54.153946 222.148621 16900.820312 222.165817 99.448212 222.300995 43.444359 222.353516 18.268225 223.424408 14.711771 224.092178 620.296387 249.13385 73.241722 299.064026 349.699249 303.095642 86.369858 331.092133 1228.085815 417.165802 78.33744 451.149048 65.921684 481.162415 67.026764 520.206787 608.376831 552.217102 37.453964 552.231201 505.47168 584.260315 774.302246 END IONS BEGIN IONS TITLE=CCMSLIB00016264032 PEPMASS=606.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9826022 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1 INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3 INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264032 SCANS=89 55.054451 29.336075 84.081261 154.213211 107.050285 39.746494 110.096474 88.603844 128.107452 76.46933 133.053558 48.77058 150.089996 38.553833 162.016159 147.56163 204.141479 24.369423 222.149658 257.539276 223.145737 28.776779 224.092911 59.818424 244.12883 127.403496 244.135284 15.843901 246.072784 58.902874 353.071289 35.073292 353.076447 26.052586 369.099365 25.716705 385.101288 460.168152 385.105621 66.338699 606.242554 707.341431 END IONS BEGIN IONS TITLE=CCMSLIB00016264033 PEPMASS=379.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162075 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C INCHI=InChI=1S/C23H26N2O3/c1-3-4-11-20(27)18-15-24-23-17(9-7-12-21(23)28-14-13-26)22(18)25-19-10-6-5-8-16(19)2/h5-10,12,15,26H,3-4,11,13-14H2,1-2H3,(H,24,25) INCHIAUX=UWSBEYFISUDRTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264033 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264033 SCANS=90 45.033707 146.682907 55.018536 86.572067 57.069897 284.807129 83.049248 21.03783 93.037857 23.385508 105.071869 24.565619 106.065453 315.458496 117.057304 78.663254 118.062469 83.416206 120.044655 79.143623 131.061111 51.651241 133.051849 39.655144 144.045944 88.726074 146.060165 85.215889 155.07283 42.193333 159.056412 55.219524 160.063019 97.867317 170.060287 68.691833 173.073029 37.7663 175.057495 38.642563 185.076294 28.2533 187.050064 361.065521 198.076736 70.182602 207.090149 38.371227 212.067154 32.757065 215.081482 77.262283 227.117477 29.533794 230.116699 53.367779 235.086685 109.97966 247.086655 70.517075 249.101578 863.281677 250.112686 274.657349 251.127029 33.43618 261.101135 90.568848 261.109253 32.585033 262.108948 59.386692 263.08197 130.36824 271.093658 52.674225 272.093292 61.637447 273.103821 432.527893 273.11441 56.002834 274.114044 36.699413 275.146667 33.369038 277.09668 1620.164917 277.130188 78.89386 280.159302 57.561779 287.117432 445.611145 288.130402 41.26897 291.111084 273.622223 295.144684 54.844418 299.117767 90.131378 301.132874 237.839401 305.12796 792.833862 305.146027 27.752371 306.168793 26.404366 306.176605 141.224411 315.148254 65.891853 316.154449 396.58017 316.160889 35.237026 317.129639 242.638931 317.164825 1474.493774 319.133057 29.74799 319.144012 5852.822754 319.157745 36.049343 319.177124 23.188898 320.140747 165.086472 320.155579 86.025757 321.123505 41.664371 322.126251 58.449356 333.151154 88.732979 333.161102 631.447144 334.167419 3636.355713 334.176605 90.886993 334.18631 80.120026 335.140747 34.821053 335.175171 6997.103027 335.192078 137.458908 336.175018 29.289139 337.156219 64.466309 338.055634 22.212589 343.179504 168.506927 345.159882 12.34646 347.178711 58.848019 361.191345 1091.799438 361.202728 27.352728 377.187225 25.088007 379.20163 23940.8125 379.227478 45.355156 379.529541 21.113314 379.909698 14.312728 380.22699 97.115196 380.290894 21.049791 380.782013 24.117191 381.019562 28.682344 381.480194 10.617358 END IONS BEGIN IONS TITLE=CCMSLIB00016264034 PEPMASS=378.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,2,4-Triazine-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(3-methyl-2-butenyl)- [CCS=202.852]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2nc(=O)n(CC=C(C)C)nc2-c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C22H23N3O3/c1-15(2)13-14-25-22(26)23-20(16-5-9-18(27-3)10-6-16)21(24-25)17-7-11-19(28-4)12-8-17/h5-13H,14H2,1-4H3 INCHIAUX=ACTBTIOGIHVBQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264034 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264034 SCANS=91 39.02388 429.911926 41.039024 865.638367 63.023148 57.132393 67.054077 126.316635 69.070137 2138.697754 77.038773 2798.234619 79.054008 817.224731 89.037971 76.365723 91.041618 865.010437 91.054459 193.675323 92.025948 604.101868 94.040787 55.102341 95.049507 62.596191 105.043846 78.980606 106.06562 57.44622 107.049324 1908.395508 110.801788 11.522388 116.048538 142.999542 119.037315 1582.90918 121.065842 220.404144 125.060287 300.307434 131.036209 125.815842 133.051849 47.426628 134.029846 53.90786 134.04776 156.876694 134.060226 21840.457031 134.076385 166.219177 135.044144 167.104492 135.05542 892.262451 137.047958 95.754288 146.060425 867.086548 147.054581 46.197372 168.077606 90.743179 180.081528 885.136292 180.095581 55.978065 192.080536 67.84362 194.07312 43.01757 195.079956 306.465302 196.074707 473.173309 208.075363 518.425354 210.090759 147.825607 211.099533 649.912598 222.065659 73.278984 222.091263 399.147736 223.076935 175.172882 223.099747 3074.292969 236.0952 96.583336 237.09227 129.756165 238.086731 96.37619 238.098755 439.92511 239.094559 1798.432373 239.11055 44.493805 252.101868 180.0448 254.117554 3162.48877 266.106873 83.078262 267.112762 107.469261 279.101105 74.631889 283.109863 120.703659 293.091644 238.711472 303.224945 33.667595 310.118774 16995.199219 310.138367 174.241989 313.33844 13.044014 379.200684 12.749687 END IONS BEGIN IONS TITLE=CCMSLIB00016264035 PEPMASS=330.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sinomenine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3 INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264035 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264035 SCANS=92 42.035042 1006.757141 44.050732 9791.525391 44.878616 35.568558 55.053825 33.293045 56.050571 737.740967 57.034618 372.92453 58.066162 8167.702637 58.811474 10.362517 59.049725 200.953842 61.029903 87.255486 67.094315 74.809265 68.027893 117.034531 69.034653 114.847504 70.065361 82.125275 71.049675 238.13649 77.040176 269.456818 79.054688 88.23407 83.049103 578.260376 84.044632 99.645508 91.054657 1317.821411 93.069992 468.018188 95.050049 169.182434 96.081261 516.203857 97.064316 174.753311 101.06105 68.430244 103.052956 221.503159 108.056503 207.586685 111.044273 72.136734 115.054512 744.992554 115.063354 58.028915 121.064751 79.569672 122.036446 334.057434 123.080414 1301.208008 128.060349 236.024612 129.072128 222.066238 133.088104 94.657295 137.059692 2868.09375 137.927567 49.321938 140.062439 539.937439 143.0448 90.382553 143.0504 355.351776 145.055695 51.343388 145.064163 396.562836 146.036758 25.38242 150.09021 844.356628 151.05452 444.502045 151.074448 1518.364014 152.061859 1399.436401 152.08522 34.484493 153.069778 6464.609863 154.068512 170.800812 155.050522 140.538925 155.087921 150.607376 156.055847 181.573288 161.05751 202.352692 165.069336 1586.771118 165.079697 91.085922 165.11499 349.881134 167.08815 328.334473 168.05687 1960.972778 168.077789 92.083694 169.099518 179.060104 171.081833 158.926483 172.053207 322.676849 177.069656 315.533905 178.086456 373.018982 179.049591 498.562408 181.065155 7582.054199 181.877106 64.803741 183.080399 699.326599 184.052185 209.628342 187.07486 992.375427 192.058075 41.153305 192.101288 338.312622 193.063477 845.815125 193.111191 1087.680908 195.080353 2265.560547 196.054001 274.160889 198.067459 1189.95874 199.07576 209.11438 201.09343 168.959595 205.06459 169.789078 207.043488 3658.528564 207.063171 171.818604 207.079819 850.237549 207.220917 35.19796 209.059326 3464.703125 209.096466 108.774384 211.076202 1620.870728 211.552734 29.490221 211.748993 17.001425 212.100006 79.803535 213.056 71.207657 213.091675 2996.783203 214.065048 83.654999 215.073242 63.885513 216.073318 188.429901 223.075867 5921.065918 224.811859 35.911427 227.072021 418.50946 227.095276 109.440598 229.111069 371.222504 229.120514 87.401527 230.092529 97.793274 235.076309 479.208405 237.089935 134.172028 239.070465 7599.784668 239.084961 72.033943 240.103363 296.718048 241.086639 3659.425781 242.096481 186.353409 242.119827 432.429962 245.11824 1115.947144 249.092621 81.829025 250.099487 131.886658 251.103409 77.741684 253.088379 126.767372 254.094391 184.753708 255.102646 2043.358154 255.126358 76.010414 257.079926 168.264984 259.095459 293.837921 267.101379 834.244873 269.118073 287.359924 271.097961 1030.746704 273.113403 904.15863 280.135834 371.585907 281.116516 615.690796 284.105225 551.766113 298.142731 249.098862 302.175598 287.811493 315.146851 227.863022 315.155212 120.929588 330.170563 31642.726562 332.734467 34.775482 END IONS BEGIN IONS TITLE=CCMSLIB00016264036 PEPMASS=348.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=257892-34-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2ncccc2c(C(=O)Nc2c(Cl)ncc(Cl)c2)cc1 INCHI=InChI=1S/C16H11Cl2N3O2/c1-23-13-5-4-11(10-3-2-6-19-14(10)13)16(22)21-12-7-9(17)8-20-15(12)18/h2-8H,1H3,(H,21,22) INCHIAUX=FSDOTMQXIKBFKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264036 SCANS=93 89.038788 507.502045 116.049408 10582.708008 130.065918 234.215729 134.059464 411.658844 144.044434 7707.260742 158.059967 45.474495 159.0681 6023.497559 170.048935 91.674507 172.039551 33264.1875 172.787933 36.066669 185.070755 255.023575 186.054153 555.75293 278.093781 90.035301 298.038574 276.569183 312.054077 209.600037 333.004028 104.517647 348.030762 18654.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016264037 PEPMASS=436.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY3200882 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1nccc(Nc2nccc(Oc3cn(C4CC4)nc3C3CCOCC3)c2)c1 INCHI=InChI=1S/C24H29N5O3/c1-24(2,30)21-13-17(5-9-25-21)27-22-14-19(6-10-26-22)32-20-15-29(18-3-4-18)28-23(20)16-7-11-31-12-8-16/h5-6,9-10,13-16,18,30H,3-4,7-8,11-12H2,1-2H3,(H,25,26,27) INCHIAUX=PNPFMWIDAKQFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264037 SCANS=94 56.056702 95.210457 67.055214 522.55249 68.050423 396.358765 91.056 428.253754 92.050453 89.684097 94.067001 82.351051 96.082504 153.946838 104.05056 186.394333 106.054031 119.83326 107.060432 330.805817 118.066208 602.638672 119.073227 2510.920898 132.07016 86.973854 132.079193 124.026146 133.070862 87.868408 134.082077 185.709808 135.091721 749.076294 145.077057 243.84314 146.097 118.631805 159.09082 447.35788 161.069595 41.762962 161.091034 81.298332 168.06868 109.175743 171.091553 67.245605 173.10675 185.920273 179.118866 361.65921 182.072342 82.6931 183.092926 270.447052 185.108734 203.255203 191.115952 91.035149 194.072327 197.245178 198.103638 110.912132 199.109055 78.342049 209.128006 147.202316 210.102264 1283.755981 226.096466 103.254173 228.113342 590.581726 277.143982 123.44706 279.163422 84.499786 291.163055 83.254608 346.163239 146.675095 358.168549 179.789108 374.193451 80.420914 388.215668 427.051422 388.232147 88.438492 390.194122 321.893341 400.214539 269.903137 401.220245 98.894989 418.163635 87.122589 418.177765 94.517357 418.225464 65433.601562 418.249115 759.697327 418.666504 73.762764 418.821075 37.403343 418.833954 51.727814 419.560699 23.719246 419.935852 47.990997 420.339569 19.921133 420.777435 69.47364 421.459686 22.447495 421.75235 16.640377 436.234711 1770.846802 436.256042 47.938705 END IONS BEGIN IONS TITLE=CCMSLIB00016264038 PEPMASS=369.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pyrithioxin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3 INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264038 SCANS=95 106.065392 651.416931 123.068459 991.762939 124.076332 3388.262451 134.060822 243.263779 135.068787 1211.953735 136.972229 40.943359 138.055145 617.79187 148.97049 57.159718 152.070526 1483.563599 153.078598 6751.822754 153.102982 36.49308 166.030777 81.305054 184.040955 73.238503 199.013657 135.282135 END IONS BEGIN IONS TITLE=CCMSLIB00016264039 PEPMASS=368.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prucalopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1 INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23) INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264039 SCANS=96 42.034534 163.009918 44.050556 661.601135 55.05526 2539.866943 56.050247 107.224327 69.070694 316.110596 70.065765 3203.357666 77.038612 880.828735 83.073204 392.529022 96.080841 662.646423 98.096779 20362.222656 98.108864 160.227173 98.932739 25.068504 104.049171 2568.84082 105.03334 134.778656 113.014938 824.014954 115.012825 314.009064 117.057877 150.77771 123.000801 654.044067 124.112129 614.002502 132.04454 3104.611084 133.052032 5910.356445 140.026291 1610.785156 141.010056 218.840759 142.022476 164.119019 154.0065 322.234436 154.123306 501.942719 156.138458 2269.618652 168.02092 1179.288696 173.16629 610.629456 195.925751 59.699818 196.016342 111508.71875 196.03334 1272.548096 196.321182 30.015154 196.422089 49.924141 196.429489 47.766663 196.560501 16.227869 196.652618 31.192616 196.844894 80.337883 196.858047 39.978695 196.892776 23.553911 196.965256 63.388317 197.232681 34.051762 197.249054 11.487182 197.530243 41.038265 197.59111 29.560133 198.013321 12243.816406 198.028946 178.180359 198.292847 19.347532 279.089783 1573.734619 280.101044 49.591507 308.115112 81.657707 368.17395 6724.553223 END IONS BEGIN IONS TITLE=CCMSLIB00016264040 PEPMASS=420.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIIB-513 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)ccc(C(=O)N=C(N)N)c1 INCHI=InChI=1S/C18H21N5O5S/c1-29(26,27)15-11-12(16(24)21-18(19)20)4-5-13(15)22-6-8-23(9-7-22)17(25)14-3-2-10-28-14/h2-5,10-11H,6-9H2,1H3,(H4,19,20,21,24) INCHIAUX=JNHYDEHWSZINBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264040 SCANS=97 65.03965 64.890213 67.019966 188.923904 70.065857 685.928284 94.028923 87.038048 95.013275 20834.402344 95.031937 18.14348 106.06636 115.308159 117.057228 339.012207 131.059113 96.70462 138.055618 1082.278198 146.060394 135.738312 158.08342 956.331909 163.087021 434.534851 164.070389 9172.191406 204.100113 103.392387 224.037567 382.525269 254.106796 721.578491 267.079712 926.547791 292.063599 79.894569 335.070709 159.966309 360.067139 1139.424438 361.06604 133.670929 361.085876 25613.667969 361.107361 64.008423 361.396729 10.616033 403.104675 72.122276 579.828491 64.139412 END IONS BEGIN IONS TITLE=CCMSLIB00016264042 PEPMASS=466.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carafiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CC(NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1 INCHI=InChI=1S/C24H27N5O5/c1-3-34-20(31)13-18(15-7-5-4-6-8-15)27-19(30)14-29-22(32)24(2,28-23(29)33)17-11-9-16(10-12-17)21(25)26/h4-12,18H,3,13-14H2,1-2H3,(H3,25,26)(H,27,30)(H,28,33) INCHIAUX=SSGOEPXWNBXKPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264042 SCANS=99 77.039841 1111.385498 79.054909 10044.138672 91.054901 3349.815186 92.612389 21.183601 103.054169 3594.271973 105.070114 14722.726562 106.065277 3951.077148 107.049187 24448.085938 108.147461 14.614896 120.068268 629.748596 131.049179 7350.637207 132.080963 1053.693604 133.101257 197.321426 135.080658 19937.0 145.076385 765.163452 146.070343 651.717957 148.07518 133.654861 149.060272 638.957764 157.075439 1405.05481 162.101654 410.865112 174.102036 2507.508545 175.08432 95.942955 177.091324 814.446472 188.081192 1943.65564 202.098663 318.711914 217.108261 2763.779541 228.077728 1327.977173 233.103134 124.068649 245.10347 1660.511963 246.088501 107.447548 247.118683 170.148727 256.071564 338.911743 272.104919 360.025635 272.114441 3401.388428 273.09848 4144.295898 290.124939 18356.361328 290.135864 28.778414 290.14389 48.49131 291.10733 76.748947 291.482605 19.346371 361.128021 477.653046 378.157745 5820.34668 420.167938 675.709351 466.209442 2899.803955 467.238281 103.274536 END IONS BEGIN IONS TITLE=CCMSLIB00016264043 PEPMASS=392.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Icotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264043 SCANS=100 39.02845 25.066862 41.040184 117.860474 45.034744 461.713898 65.03965 26.892971 68.014717 26.967241 71.051277 35.053463 73.02919 371.056274 75.023628 54.698853 77.03904 88.790642 79.055038 52.11216 80.052376 31.319317 81.034676 23.752735 91.054367 460.217987 91.059196 23.135633 94.029564 28.63986 96.043594 185.871796 101.038986 160.561554 102.034149 41.434196 105.04525 92.775757 106.028542 76.694176 107.013779 40.525047 109.029091 92.928352 115.054848 36.728275 115.074699 29.397085 116.049736 47.093418 117.051361 24.334467 117.05687 164.624359 118.02874 48.387688 118.065353 531.21344 121.040543 46.85611 123.05526 93.535049 124.039543 103.870934 128.049133 157.25856 129.044037 101.002747 132.044907 23.503046 133.040726 82.408165 134.038742 31.073708 135.044922 156.116364 135.052567 27.244659 136.040558 139.678497 137.033539 129.384598 143.060822 237.302216 143.073074 47.782696 144.080902 56.694828 150.042587 51.752728 151.049072 123.640587 152.046478 42.634727 161.034103 433.266998 162.054871 158.867508 166.067245 45.194664 174.042572 25.300097 177.052689 34.487816 177.065521 47.781376 178.065094 120.500504 187.05188 104.541107 190.062653 31.124041 191.056274 27.102436 193.073624 69.742615 193.07962 27.47891 203.058746 39.41148 204.069702 45.940838 205.076508 107.23246 206.06076 63.29607 206.071793 31.055315 206.086487 22.739023 207.080566 105.836029 219.079315 124.84417 220.086685 368.216766 221.070618 47.285343 221.10643 30.204679 222.073486 24.866953 230.070511 174.516769 231.072174 26.823751 231.078934 315.613007 232.087723 117.015846 233.076736 24.607719 235.074219 45.580925 243.080399 50.186935 246.065628 27.64183 247.070892 58.597664 247.075745 55.466 248.081985 465.606628 248.093307 32.841873 248.119232 49.743191 248.127945 28.220219 250.098099 394.16626 258.060883 23.027786 258.068237 99.429329 258.103149 39.592167 259.072113 148.636169 260.082245 217.754517 262.095642 177.161697 264.089874 35.623013 265.083191 26.807753 274.097534 29.844591 276.077423 576.695374 276.085876 39.571369 276.095306 25.394539 276.115173 159.916412 278.078064 23.07061 278.09256 8376.632812 278.105011 22.532627 278.112091 55.944931 279.084229 27.371035 279.106171 59.502636 280.093475 30.915777 286.09726 46.775032 288.07959 25.546589 289.085999 105.471413 290.09198 398.67514 291.105408 61.6325 291.117035 29.372713 292.106995 59.438229 302.089233 30.405746 304.093384 44.912193 304.108154 13588.983398 304.124908 65.266762 304.132233 57.051472 305.125519 52.19416 318.126953 31.603216 348.134338 1502.071533 349.133057 64.492165 392.135803 28.294466 392.161133 7298.158691 392.187927 73.153282 END IONS BEGIN IONS TITLE=CCMSLIB00016264044 PEPMASS=414.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Icotinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1 INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25) INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264044 SCANS=101 169.044434 59.153862 905.116211 10.471464 1275.320068 10.528536 END IONS BEGIN IONS TITLE=CCMSLIB00016264045 PEPMASS=409.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sabiporide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NC(=O)c1cc(C(F)(F)F)c(N2CCN(C(=O)c3ccc[nH]3)CC2)cc1 INCHI=InChI=1S/C18H19F3N6O2/c19-18(20,21)12-10-11(15(28)25-17(22)23)3-4-14(12)26-6-8-27(9-7-26)16(29)13-2-1-5-24-13/h1-5,10,24H,6-9H2,(H4,22,23,25,28) INCHIAUX=SRRHGTUDJFMQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264045 SCANS=102 42.034874 147.635239 44.051479 197.75351 56.050056 349.263336 66.035088 223.288681 70.065781 3419.739258 71.06102 1381.121704 71.0672 19.483431 84.069244 445.939087 94.029305 3619.685791 117.058403 142.205383 118.064217 94.906242 119.060814 56.233364 120.045479 1179.167969 122.039619 50.218395 145.024048 363.416779 146.040237 161.286514 153.03772 65.847931 159.042191 163.034607 163.087662 1434.5 166.047333 120.53981 173.020355 1452.357422 173.045517 272.559692 182.04216 206.683945 186.030029 315.977905 186.054077 219.451202 187.040039 85.070381 187.052292 60.547997 187.059967 728.934631 188.031052 889.899292 200.032349 204.655487 214.04718 2105.003174 236.060577 65.148689 257.089722 42770.03125 257.109833 141.572678 257.557983 17.632023 257.568085 22.693584 258.720154 37.647808 259.023956 21.971403 259.119385 43.368896 279.105255 1160.341553 296.134003 316.796326 299.111176 3619.85498 300.160187 18.764353 316.138977 1683.033447 316.163177 18.461313 350.111389 12845.810547 351.045654 34.795036 351.09433 65.196381 END IONS BEGIN IONS TITLE=CCMSLIB00016264046 PEPMASS=435.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CJ-17493 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc2c(c1)CCOC2(C)C(F)(F)F INCHI=InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3 INCHIAUX=ODEBBNRINYMIRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264046 SCANS=103 43.020527 74.213295 55.055641 162.920975 65.022057 105.07724 65.03965 69.321342 67.05835 18.451653 82.065414 737.806091 91.05481 1022.25 91.060333 132.734329 103.054955 324.773529 105.069893 185.990128 115.054688 581.264038 115.236565 19.253492 117.057899 339.259094 117.069962 758.396484 119.085571 396.101685 122.99559 54.806313 123.057747 43.832581 128.062393 196.880875 130.066986 242.986954 131.087097 278.850952 132.056396 48.766701 132.081009 1830.113403 132.088501 59.651787 132.094299 286.789978 143.086823 33.430267 146.053421 191.189484 147.081085 425.08078 154.054031 35.463173 158.096909 137.887573 159.041626 87.424324 159.061111 163.950165 159.080338 71.305336 160.088089 3451.70459 160.112305 12475.667969 160.125961 50.395119 160.138107 38.308994 161.075134 122.361679 161.109604 64.57267 161.22049 25.52055 171.061966 20.688089 175.12439 44.5033 181.081207 63.824524 181.091217 61.485905 189.091614 76.340263 190.099258 201.222351 191.065872 104.309654 199.072723 1249.991943 199.093002 31.808933 201.089859 98.9842 211.075394 79.938133 214.060989 11.303086 229.084518 484.157745 247.094131 81.305214 257.089111 281.928528 259.054871 17.319328 259.094482 15324.691406 259.108459 31.683882 259.114716 140.517319 259.209076 21.294081 259.971161 23.102859 260.158203 15.930356 260.478668 14.092497 261.18866 19.53764 418.195984 142.432785 435.228027 746.961304 END IONS BEGIN IONS TITLE=CCMSLIB00016264047 PEPMASS=414.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APY0201 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C=NNc2nc3cc(-c4ccncc4)nn3c(N3CCOCC3)c2)ccc1 INCHI=InChI=1S/C23H23N7O/c1-17-3-2-4-18(13-17)16-25-27-21-15-23(29-9-11-31-12-10-29)30-22(26-21)14-20(28-30)19-5-7-24-8-6-19/h2-8,13-16H,9-12H2,1H3,(H,26,27) INCHIAUX=RFZQYGBLRIKROZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264047 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264047 SCANS=104 42.03577 51.356663 54.034523 60.970631 56.050854 60.991779 58.066017 29.245356 67.029633 185.543732 67.043091 36.8937 68.048676 68.458626 70.02903 66.434052 70.033539 42.162823 79.04274 80.674622 81.046616 106.165596 83.06015 60.405117 84.05629 52.40197 86.060501 307.121704 88.077408 48.412533 92.050362 79.722008 93.04467 36.501545 95.061935 98.395111 105.04525 164.955414 107.047401 94.854599 107.059479 67.795425 109.076584 48.049694 110.071106 85.362991 118.053146 180.927063 119.046967 64.325081 119.060692 251.779938 120.055702 87.111526 122.046562 25.099848 128.038498 51.386227 130.053513 58.623779 131.062759 199.304718 132.055725 147.184845 134.072754 74.259079 135.065109 41.893188 137.072128 49.261925 144.056625 170.455063 144.065842 17.108589 145.063293 493.938049 150.065979 20.395298 154.097855 64.126198 156.054291 36.934345 157.062408 50.866829 158.075775 52.622223 160.07338 214.321442 169.075073 33.710796 173.08139 148.913986 183.067322 72.631325 185.082703 230.994919 197.068481 53.753101 197.088333 19.908848 198.091629 81.317223 209.066483 74.119041 211.084793 457.079956 211.099976 41.343845 212.094421 97.083344 224.095947 157.977234 224.106735 12.427555 225.105164 53.128124 226.095139 320.792999 226.111282 46.663052 229.137146 16.241337 236.08873 70.580742 236.095749 159.035385 238.091278 31.841219 238.097092 133.194199 238.108871 100.299248 239.105179 326.834106 239.116821 102.7342 240.089355 83.627266 250.106247 112.136009 250.111694 210.294159 251.103317 783.337646 252.103317 78.344765 252.120316 57.471764 253.120407 478.141632 261.104126 74.465828 263.10321 122.459084 265.110687 40.254326 265.120361 591.002686 267.098419 19.877131 268.119354 1586.093872 277.119415 1021.475769 277.132111 21.144012 278.11734 12.026439 278.128479 70.217957 280.118561 117.428719 295.129333 410.026062 296.139709 72.867912 297.146759 1459.119995 297.157562 25.4727 298.142731 53.311436 387.196655 83.155922 414.205078 1352.59729 414.26059 28.00499 415.221375 50.659409 END IONS BEGIN IONS TITLE=CCMSLIB00016264048 PEPMASS=397.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASC-J9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C=CC(=O)C=C(O)C=Cc2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3 INCHIAUX=ZMGUKFHHNQMKJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264048 SCANS=105 77.005264 105.833389 77.042198 115.463066 103.055138 739.247925 106.07283 111.546371 119.049088 684.748108 120.057556 797.355591 130.043213 152.323776 132.057068 1650.152832 133.027573 709.168579 135.043365 355.276917 148.051559 1727.762939 151.074417 869.819153 160.052277 1437.541748 163.075195 3516.895752 163.084671 19.639118 175.075287 1985.410278 191.070923 11181.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016264050 PEPMASS=443.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL408939 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl INCHI=InChI=1S/C27H23ClN2O2/c28-24-11-4-1-8-20(24)19-29-16-14-21(18-27(29)31)32-17-7-15-30-25-12-5-2-9-22(25)23-10-3-6-13-26(23)30/h1-6,8-14,16,18H,7,15,17,19H2 INCHIAUX=ZYCNTFPWNABXJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264050 SCANS=107 89.03965 927.970093 94.029572 184.924911 98.999542 441.988037 100.998795 87.161339 112.03949 2200.90918 124.04007 108.838661 125.015785 79939.992188 125.029114 1093.565918 125.095093 10.573482 125.339249 110.79554 125.346176 103.397774 125.676949 14.691699 126.002632 13.86741 126.546738 24.749193 127.012825 9439.833008 127.024788 223.817825 152.060867 52.276325 153.070206 419.677429 166.063004 85.677322 167.072388 314.979156 179.073318 83.3834 180.055283 27.928133 180.0625 110.325905 180.081024 76882.820312 180.097473 536.276306 180.216385 11.853036 180.348923 18.397772 180.469482 58.527134 180.477921 64.6166 180.961731 11.0 181.032288 40.662952 181.467636 33.530361 182.628006 10.573482 193.088989 96.752419 206.096802 1213.170654 207.092468 43.853035 207.103775 3336.653809 208.073257 71.73159 208.112488 11828.352539 220.11322 122.401001 236.046463 5106.928223 236.067596 83.878555 238.044617 1221.794922 304.088623 3354.378662 318.138245 872.857666 318.167053 83.988853 443.153137 2576.818848 444.173157 65.103844 END IONS BEGIN IONS TITLE=CCMSLIB00016264051 PEPMASS=554.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK376501A [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1 INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35) INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264051 SCANS=108 55.055248 101.0 59.048866 14.0 60.16441 11.0 72.075195 11.0 83.194092 11.0 128.353241 11.0 128.687988 11.0 136.048904 134.0 150.000565 17.0 193.910446 11.0 202.784256 11.0 253.89859 63.0 263.184082 11.0 271.131683 395.532959 289.141541 64.0 297.116974 91.0 299.542175 11.0 313.229309 90.0 315.120422 178.02356 315.126923 82.97644 329.949646 11.0 335.760712 11.0 479.166718 40.0 493.146362 11.0 495.272705 57.0 497.249512 90.0 500.192261 76.0 510.232269 107.153847 510.259979 655.062683 510.615204 91.0 554.250793 5255.353516 554.271973 187.0 554.288086 106.0 554.313171 54.0 554.327942 73.0 554.494385 11.0 554.616455 72.0 555.049255 16.0 556.277283 104.320755 556.36731 15.0 556.400635 27.0 556.445129 24.0 557.356873 20.0 557.631287 45.0 558.48468 59.0 558.61084 52.0 613.96167 11.0 666.729553 11.0 774.483154 11.0 1236.429688 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264052 PEPMASS=504.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-3805 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C INCHI=InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34) INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264052 SCANS=109 43.019676 274.742676 45.034527 166.097885 57.070896 450.283386 77.038849 810.712891 87.044624 867.265137 91.054108 966.688721 93.040672 59.45924 93.070396 1642.757935 103.054466 85.247375 105.070389 1202.852417 108.045639 172.011154 110.06044 172.789673 117.069969 110.232582 119.085564 2421.48877 120.042152 99.27272 121.064819 6221.395508 123.081123 163.049484 136.040527 218.593246 149.028961 32.748833 149.059723 51198.683594 149.073456 205.146515 149.166901 15.431686 149.687042 17.833765 149.720688 11.788751 149.918762 32.594791 150.294876 27.599091 150.342743 14.539542 150.564728 53.074581 150.585007 39.18486 161.132828 5747.980469 161.142273 48.34454 162.147919 89.23735 258.112305 870.208252 326.139557 149.342209 END IONS BEGIN IONS TITLE=CCMSLIB00016264053 PEPMASS=526.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-3805 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C INCHI=InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34) INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264053 SCANS=110 149.060394 839.788513 150.331604 10.717949 161.132401 225.538406 171.041885 398.769135 217.071487 294.8974 291.12085 34.692329 366.130493 1372.215576 527.259399 205.512802 END IONS BEGIN IONS TITLE=CCMSLIB00016264054 PEPMASS=607.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tasidotin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)(C)C)C(C)C INCHI=InChI=1S/C32H58N6O5/c1-19(2)24(33-28(40)25(20(3)4)35(10)11)30(42)36(12)26(21(5)6)31(43)38-18-14-16-23(38)29(41)37-17-13-15-22(37)27(39)34-32(7,8)9/h19-26H,13-18H2,1-12H3,(H,33,40)(H,34,39) INCHIAUX=QMCOCIWNMHBIIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264054 SCANS=111 44.049465 161.325562 55.054688 256.797852 55.081474 12.72729 58.065491 53.817204 70.064812 423.084595 72.081345 28.195265 84.080833 138.848099 85.088684 335.825287 86.078239 42.130981 86.096466 14125.383789 86.105095 83.170815 86.113914 48.489059 86.223953 24.56916 86.797348 15.177818 86.935333 10.186055 87.093346 20.690092 97.065224 10.063674 97.155479 15.971536 98.059647 59.295006 98.096344 69.699844 99.909172 25.671467 99.999062 23.286499 100.072159 40.55764 100.0933 32.298889 100.10273 40.263916 100.112213 52401.957031 100.124084 732.173157 100.131157 15.797835 100.238556 12.876204 100.401817 69.622879 100.408081 48.931362 100.569427 13.764545 100.727646 13.595922 100.74556 12.380247 100.801239 15.949227 100.826302 19.457624 100.912796 16.942137 100.942062 20.558714 100.973518 14.567148 101.059082 13.634652 101.065941 16.406622 101.075348 11.214013 101.107918 169.809784 101.26091 22.010294 102.121933 15.440318 114.091171 978.938538 114.096527 16.929926 115.084564 34.795128 126.056137 145.649139 142.085724 264.171265 143.117783 236.69516 144.101822 99.604439 154.159027 312.879486 169.168091 46.995243 171.149307 866.187561 172.6539 10.906837 182.115036 15.056969 183.146408 44.778355 195.113464 70.631302 195.149612 64.933823 196.134552 248.887329 197.066162 21.447426 199.180679 1615.875732 200.164322 54.803539 200.174149 16.549435 227.160385 22.119669 227.17543 7250.695801 227.188416 37.464268 227.202271 36.544754 229.175827 26.521463 239.124405 10.022577 268.202759 1019.136597 295.194183 24.798601 295.202209 353.778778 297.2742 12.760863 340.259491 10725.75293 340.275146 105.79303 340.283844 85.303986 341.254089 30.352549 341.279663 71.3517 341.571564 19.775766 351.142792 15.789328 381.28775 114.33197 578.912537 19.648989 END IONS BEGIN IONS TITLE=CCMSLIB00016264055 PEPMASS=422.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NGD-4715 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CN2CCN(c3nc(OC)c(Br)cc3)CC2)cc1 INCHI=InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3 INCHIAUX=VAKYVNYLCIABRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264055 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264055 SCANS=112 55.017574 94.352509 55.054317 81.040016 66.047935 65.137894 77.038269 341.92981 77.043221 106.527557 79.054291 799.832825 82.040764 82.850929 89.037949 194.943893 90.046425 1270.342285 91.054344 2418.929443 92.061707 80.773369 93.070267 171.472275 94.041367 166.619553 105.033005 247.717377 105.049889 38.012619 106.041306 1180.703369 106.871567 13.845671 107.049088 7565.507812 107.059586 193.143417 107.066109 23.453926 108.068855 141.211746 109.065491 84.803871 118.041199 646.046814 118.046036 75.770988 121.061913 67.986122 123.080956 47.84219 135.044052 1567.331665 136.051987 1586.811279 150.814987 39.859249 150.920166 73.892609 150.976807 34.315292 151.075302 64518.925781 151.090881 438.329681 151.105408 21.053173 151.159409 15.512366 151.187958 13.523571 151.393814 34.069241 151.431381 23.251379 151.439117 26.532278 151.780197 29.155333 151.912033 13.166601 151.938904 12.070573 151.995392 28.76156 152.025314 24.975672 152.171646 12.805243 152.258224 16.012798 152.359344 16.098461 152.367401 22.969107 152.433212 11.871926 152.445099 10.806138 152.542801 10.30576 152.574692 34.328167 214.981827 63.062187 270.026031 28.720196 END IONS BEGIN IONS TITLE=CCMSLIB00016264056 PEPMASS=295.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162856 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCCc1cn(-c2ccccn2)c2ccccc12 INCHI=InChI=1S/C18H18N2O2/c21-18(22)11-4-1-7-14-13-20(17-10-5-6-12-19-17)16-9-3-2-8-15(14)16/h2-3,5-6,8-10,12-13H,1,4,7,11H2,(H,21,22) INCHIAUX=POZDQLXUBPQRNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264056 SCANS=113 43.018276 60.048607 45.033119 43.060249 50.015213 82.589821 51.023567 215.145981 52.031265 397.898132 55.018475 176.829178 55.054768 926.035522 59.049236 262.908447 65.039726 75.25985 67.054695 97.71537 77.038376 66.00354 78.033623 1501.631592 79.04171 6034.362793 79.053329 103.860634 79.116005 16.57951 79.28965 13.43737 79.891907 16.478851 80.049927 285.419434 83.049278 117.535782 83.056236 47.162407 89.038216 89.771027 91.054123 1446.225464 91.064423 26.984797 91.693939 18.644243 92.049133 74.82386 101.041382 22.630766 103.055084 101.603714 105.035133 29.637487 105.044868 1421.39978 105.053566 34.777081 105.068764 71.499748 107.060059 52.240498 115.05262 66.734459 115.058708 56.866497 116.049911 131.87796 117.05793 210.288925 117.070114 95.967072 127.054214 79.373116 128.048782 376.994598 128.062836 235.906586 130.065063 5354.29834 130.076935 59.902714 131.060135 60.082916 141.070374 142.429489 143.072464 200.093903 145.102051 68.295639 154.062927 146.313995 154.069855 85.447037 155.085358 116.017517 157.100906 33.1082 166.064987 129.73111 167.060303 49.136124 167.072205 474.623871 167.080734 13.191278 167.086823 61.820518 180.079773 905.096497 192.072723 48.364693 193.077118 232.973343 193.087677 69.783371 194.083527 2586.242188 195.090851 3837.552246 204.079987 230.722931 205.076019 148.860031 206.083893 1051.390625 206.098022 146.639404 207.071442 27.073574 207.091766 6868.379395 207.107529 28.371851 216.082718 78.460754 217.10643 40.690559 218.082855 347.217712 218.095764 193.370758 221.106583 745.218506 223.084488 65.046997 231.091476 203.318222 233.094528 91.771942 233.107101 11351.236328 233.127991 50.528351 233.832077 11.444615 234.133514 16.471695 235.087143 24.231371 235.123444 270.932831 237.99147 19.657187 242.096298 39.499447 244.101486 99.760086 247.122543 93.884277 249.102615 30.469965 249.139099 2375.373779 250.172485 25.385202 257.105682 45.091938 259.123108 1027.872559 259.134644 32.962639 260.107819 228.74498 277.133301 4506.329102 277.151917 46.77013 278.122803 35.346134 295.117157 21.27747 295.143951 3211.358398 295.158569 74.461861 END IONS BEGIN IONS TITLE=CCMSLIB00016264057 PEPMASS=616.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LTD4 antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Cc2cn(C)c3c2cc(C(=O)NCC(C)CC(F)(F)F)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1 INCHI=InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39) INCHIAUX=ULMFXAMQUGLVGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264057 SCANS=114 91.054062 455.520782 109.062569 156.599228 119.049103 256.163788 124.07711 96.347534 139.055099 74.500679 146.059525 397.187805 306.112885 396.507477 318.079163 96.324883 445.173462 5398.590332 463.184631 968.684082 475.133484 4240.859863 493.136993 110.205032 547.35675 82.825554 END IONS BEGIN IONS TITLE=CCMSLIB00016264058 PEPMASS=366.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Revatropate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1 INCHI=InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3 INCHIAUX=VGXACJMXDYPFDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264058 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264058 SCANS=115 28.450665 36.852371 42.034157 493.432678 44.050129 193.21434 53.038593 98.785294 55.054382 1043.596069 56.049278 606.855591 65.038612 171.368103 67.054497 674.379944 68.049644 1170.074219 69.057449 1776.052002 69.318504 50.576725 77.038307 406.694397 79.01606 21.601709 79.054405 1813.443848 79.061981 34.245861 81.069992 7498.253418 81.078438 115.621132 82.065308 4829.255371 84.080818 598.12146 91.05439 2435.583252 95.073059 204.973602 98.097267 244.993546 103.054085 5162.419922 103.060448 213.484192 105.033554 1502.606812 106.07341 176.959244 108.079811 418.29303 110.086685 58.923088 110.096329 31207.757812 110.11087 219.965988 110.859253 19.375862 110.923149 34.457211 115.055237 403.461517 117.070091 4063.547363 118.039841 81.297699 119.086143 312.562195 126.09166 3864.193359 127.051582 257.004761 128.062088 1230.140259 128.107086 8125.590332 129.06958 6332.698242 129.083435 227.945663 131.048569 622.746033 131.085312 436.740204 140.106354 126.608414 142.207474 15.376146 144.056519 295.226624 145.064819 784.638062 147.080795 315.741638 155.060226 105.908249 157.065094 458.281799 175.075241 108.940117 193.087143 78.059929 209.060059 86.788185 239.073395 301.759857 257.138947 384.231201 258.141571 157.931503 258.148682 5246.152344 258.165863 36.006306 271.156342 516.492981 272.165649 3251.400146 275.151825 5169.511719 300.163269 253.656738 302.148193 138.58107 302.175018 24892.392578 302.195435 73.420288 303.498047 23.937504 303.530884 51.279678 348.156067 81.008347 351.147003 625.740845 366.173767 1777.489136 366.190796 76.151474 367.191284 27.480038 END IONS BEGIN IONS TITLE=CCMSLIB00016264059 PEPMASS=371.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Davasaicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1 INCHI=InChI=1S/C22H30N2O3/c1-16-6-7-18(13-17(16)2)5-4-11-24-22(25)15-19-8-9-20(27-12-10-23)21(14-19)26-3/h6-9,13-14H,4-5,10-12,15,23H2,1-3H3,(H,24,25) INCHIAUX=VVMIHZHLNJMAQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264059 SCANS=116 42.035625 168.960968 43.019814 224.563446 44.049629 10139.538086 77.039032 398.442108 79.054062 218.693329 81.070076 89.530396 91.054108 821.832947 93.070221 54.003578 94.041039 821.333862 103.054512 155.994629 105.032997 159.707016 105.068878 528.767151 107.049248 518.167908 107.085976 103.825638 116.06118 56.909908 117.068718 237.517181 119.085457 27185.6875 119.099777 197.581192 119.132896 98.09201 119.806465 16.997877 122.036232 1889.36731 130.066483 248.261017 131.085297 206.783157 133.100815 302.960724 134.058533 133.70993 135.042877 144.276672 135.078629 168.160522 136.075882 464.749115 137.051392 63.938477 137.059662 24703.589844 145.101334 169.992859 147.116867 7936.024902 148.075928 539.343018 163.075775 180.190735 164.143494 20845.173828 164.156647 98.967216 165.127411 22.09379 165.134506 28.945272 165.155502 59.09322 165.368713 20.971909 176.071793 227.055649 178.160446 142.863815 180.102295 1177.650635 208.097534 834.77948 222.111328 331.068176 328.190063 3495.60791 371.233948 261.921143 END IONS BEGIN IONS TITLE=CCMSLIB00016264061 PEPMASS=426.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LS2265 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O INCHI=InChI=1S/C19H20ClNO6S/c1-19(2,18(23)21-11-12-28(24,25)26)27-16-9-5-14(6-10-16)17(22)13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25,26) INCHIAUX=IYNIXDBLAVOMAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264061 SCANS=118 41.038677 170.802399 69.033295 753.728638 69.043312 58.5411 70.064812 27.353245 84.081261 103.026932 93.034508 59.464298 99.044136 21.883545 110.998894 82.259415 121.028496 809.67981 121.06398 34.096844 123.079353 32.208118 138.994278 1566.212891 139.006516 75.269295 140.990356 124.510544 153.048981 35.007683 166.053787 605.453613 194.047058 82.712074 233.034775 723.539978 233.039017 171.251907 235.033737 73.475883 END IONS BEGIN IONS TITLE=CCMSLIB00016264062 PEPMASS=438.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=269079-66-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cc1ccc(C(C)C(=O)Oc2cccc(C3(O)CCCCC3CN(C)C)c2)cc1 INCHI=InChI=1S/C28H39NO3/c1-20(2)17-22-12-14-23(15-13-22)21(3)27(30)32-26-11-8-10-24(18-26)28(31)16-7-6-9-25(28)19-29(4)5/h8,10-15,18,20-21,25,31H,6-7,9,16-17,19H2,1-5H3 INCHIAUX=HPUAIJLEUZEGSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264062 SCANS=119 42.034416 881.431213 56.048634 172.791931 58.065407 65270.574219 58.073978 1115.056396 161.131287 156.547897 420.289795 330.785889 439.302124 80.45211 END IONS BEGIN IONS TITLE=CCMSLIB00016264063 PEPMASS=461.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ponesimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN=C1SC(=Cc2cc(Cl)c(OCC(O)CO)cc2)C(=O)N1c1ccccc1C INCHI=InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3 INCHIAUX=LPAUOXUZGSBGDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264063 SCANS=120 37.02718 92.237518 39.022991 443.494263 41.038872 2512.017822 43.054592 3335.355957 57.033504 1269.272583 58.06509 23446.216797 72.081245 474.843201 75.043411 106.391235 79.053635 877.996826 91.053986 7100.659668 93.056473 58.37278 99.026863 192.171417 104.049515 1807.716675 106.05513 94.978477 106.06472 29854.224609 107.045937 24.610294 116.049263 35963.5 118.064751 6510.844238 132.068222 3054.00708 133.010498 493.383575 133.076202 137132.328125 133.866501 34.956955 134.018188 1302.675659 134.046463 123.085327 134.059616 1430.890137 134.101791 119.43428 141.00975 3263.514404 143.006958 586.252136 144.053802 114.280563 147.025116 302.955658 148.033661 367.973877 149.005325 4497.65625 149.014572 251.003876 149.038818 78.543427 150.013077 12381.69043 154.016129 105.435051 154.971634 312.887024 154.990601 127.064568 160.030685 66.739433 166.972855 79.0 167.025116 213.171417 170.981277 194.388931 175.122864 54848.839844 175.138214 414.193512 175.495453 20.131433 177.009247 59.651806 178.016083 100.393539 178.989426 1008.571167 179.026642 151.324371 183.97467 955.764221 184.981613 19172.566406 184.99704 138.715607 186.979233 2940.747803 187.02034 218.627213 188.029541 378.060852 194.967392 246.975876 195.003159 174.824753 196.980042 721.21051 198.067764 137.775436 204.023132 168.106842 210.961868 2835.092041 210.997086 890.774475 212.976685 5950.816406 212.993088 90.217522 214.974442 690.040894 222.997971 833.990784 224.976608 2448.438477 224.993744 87.956192 229.988586 117.694855 233.086929 86.326668 234.034866 591.554382 236.977402 646.304077 238.993027 4835.977051 240.989029 1107.418823 241.008301 423.776337 250.982483 85.152191 250.993713 793.168335 254.003143 241.76236 259.017883 833.22583 261.014374 282.887787 265.055298 99.587242 268.019409 269.055328 268.999298 192.760193 270.034943 355.403076 283.034515 112.064568 286.065002 515.753479 288.017578 213.071136 289.011017 175.151428 296.050659 686.162964 298.046936 127.36895 343.101959 195.569031 344.038757 275.066925 345.045105 4430.181641 345.055969 432.686432 352.121704 249.235214 360.098816 339.66922 386.08429 8331.077148 386.989868 113.194466 387.092133 38627.027344 387.115265 274.343597 387.217773 25.717142 391.539001 28.651808 413.106323 114.916206 419.082184 5613.566895 421.093414 329.299011 460.953796 41.130669 461.129883 77251.546875 461.155548 1312.886475 461.3479 38.021523 461.763184 55.08609 462.095184 193.953125 462.580566 28.108379 462.82666 54.238281 464.135101 88.175247 464.236725 19.32667 464.345551 57.933899 464.72467 27.391237 465.130554 29.913143 END IONS BEGIN IONS TITLE=CCMSLIB00016264064 PEPMASS=532.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK376501A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1 INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35) INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264064 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264064 SCANS=121 39.617249 70.62381 55.054508 432.467407 59.049194 22404.554688 67.054291 1759.404541 69.070023 966.974487 77.038849 2261.02417 79.054085 2804.432861 81.070198 2214.88623 91.05497 2229.852539 103.054565 1474.184692 105.069221 460.557434 107.085106 155.37944 121.064896 8421.498047 135.043106 101.511253 137.060242 945.379089 149.059784 17008.685547 151.07579 707.31311 181.086044 7919.401855 207.101807 1576.37854 239.12764 3048.205811 250.083252 355.639893 306.152832 602.512451 400.153809 4790.612793 411.145844 79.887444 514.259033 2931.355713 533.379578 72.103966 END IONS BEGIN IONS TITLE=CCMSLIB00016264065 PEPMASS=514.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK376501A [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1 INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35) INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264065 SCANS=122 23.093262 20.0 48.399025 11.0 55.054508 97.0 87.15638 11.0 116.250633 11.0 120.08857 120.0 149.059631 85.0 398.132812 11.0 400.147278 26.0 662.205627 11.0 872.119751 11.0 1050.852051 11.0 1129.20105 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264066 PEPMASS=549.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK376501A [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1 INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35) INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264066 SCANS=123 50.493977 51.0 55.018387 58.0 55.023048 11.0 55.053345 105.0 57.070049 91.0 57.515854 11.0 59.049309 2325.0 59.056633 101.0 64.455177 20.0 67.017136 111.0 67.054428 131.0 77.039703 226.0 80.056496 95.0 80.299797 11.0 81.069992 498.0 85.028778 86.0 91.055321 112.0 93.068932 93.367676 93.072823 193.632324 95.047218 93.0 95.085503 95.0 99.048149 108.0 103.053841 125.0 105.071579 241.0 107.047066 81.0 107.051941 74.0 107.151093 45.0 109.020691 12.0 119.085533 93.0 121.064819 656.0 122.072556 72.0 123.044113 363.0 135.079544 255.0 137.062073 96.0 141.465744 11.0 143.065552 89.0 143.074951 30.0 145.101624 105.0 149.060349 2952.917236 151.076599 138.0 153.09227 116.0 163.081253 90.0 165.087051 70.0 181.085541 984.979248 181.111603 47.0 183.882568 29.0 184.921234 20.0 195.102203 192.0 205.078888 70.0 205.085632 99.0 205.369141 31.0 207.094589 111.0 207.101364 44.0 208.108398 78.0 227.180191 56.0 239.129013 1163.0 247.204041 120.0 249.151276 92.0 262.151825 190.0 292.231903 123.0 293.750824 37.0 306.148438 73.0 315.116913 107.0 318.289276 76.0 342.113342 31.0 375.216156 62.0 397.165039 66.0 400.145508 91.0 400.155426 188.0 402.983032 25.0 420.552307 11.0 429.19278 80.0 433.20755 51.0 456.215546 540.0 458.193512 193.0 458.217682 188.0 476.203949 153.0 482.234131 168.0 486.265411 82.0 488.278961 181.0 514.254211 754.525269 514.281677 67.0 515.318665 27.0 834.882202 11.0 1017.858459 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264067 PEPMASS=520.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-243 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31) INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264067 SCANS=124 43.017818 100.997009 57.070034 57.774574 67.054405 632.298401 69.044258 112.617882 71.049149 168.096817 77.037064 53.16 81.044617 131.011383 85.064041 60.226547 95.048897 685.982727 108.05616 232.737732 209.085632 49.716377 241.05452 48.01656 242.063965 352.586792 291.049286 70.055656 311.057251 3463.510986 312.055542 332.515625 336.075775 38.276894 353.065582 18.920786 360.079498 44.302052 363.092682 135.88826 387.088928 271.766479 405.098114 379.198456 423.109406 1510.884399 423.128601 41.244083 441.121155 254.780914 502.082947 76.541916 520.093079 4929.022949 END IONS BEGIN IONS TITLE=CCMSLIB00016264068 PEPMASS=549.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163430 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1 INCHI=InChI=1S/C33H32N4O4/c38-28-14-11-23(12-15-28)19-29-32(40)35(21-25-10-13-26-8-4-5-9-27(26)18-25)22-30-36(17-16-31(39)37(29)30)33(41)34-20-24-6-2-1-3-7-24/h1-15,18,29-30,38H,16-17,19-22H2,(H,34,41) INCHIAUX=HGPIGHHAMAMBEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264068 SCANS=125 71.050369 54.028587 72.0355 81.600266 72.055702 35.476315 83.051979 347.715912 91.046921 2173.440186 97.031616 43.036236 107.055275 37.604359 115.049881 280.901764 125.067078 21.377655 136.07402 84.732002 141.067673 11005.922852 141.077881 104.215736 141.083542 23.352802 142.657516 11.449414 146.056915 57.179886 148.073105 29.733124 160.077621 67.714127 163.086655 126.543175 176.095535 25.619989 189.101685 120.993851 190.084915 32.331932 194.097656 19.446091 205.090027 75.538673 205.097031 417.22113 288.146027 16.851675 317.178009 225.055267 END IONS BEGIN IONS TITLE=CCMSLIB00016264069 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Filibuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1 INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3 INCHIAUX=SLVAPEZTBDBAPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264069 SCANS=126 67.054375 95.237877 77.036545 40.539673 79.054031 87.751724 81.070053 267.322906 91.054787 74.68351 107.061768 78.554802 121.088989 30.953749 124.088402 65.071655 125.071419 60.735794 135.103561 45.832531 146.096085 55.007156 147.105515 224.479614 149.119736 2218.722412 150.128372 517.038452 161.081116 289.787231 162.127792 4702.093262 174.12851 176.593933 175.098511 578.37439 180.085144 54.993423 186.12442 104.072105 188.144501 267.310211 201.149033 33.480122 203.092361 1566.763916 203.105331 40.651676 204.09845 37.140968 212.144226 293.567749 219.124237 367.035706 219.134079 35.099155 229.072769 560.500427 240.176651 19.889196 242.19281 208.773407 243.121719 41.445 256.205719 96.418152 258.222046 299.79422 260.197968 44.869335 268.20932 90.063667 280.199615 51.369061 280.208893 105.64621 284.200745 224.772522 293.175659 81.899223 297.136993 30.913794 297.172485 59.800156 299.186279 26.808897 311.187744 93.909683 325.167023 463.049164 337.16748 61.766888 338.175476 23.861656 374.231812 146.71199 374.237366 158.227783 392.246826 59.407475 417.211823 52.198055 418.226227 113.10305 442.296997 5708.124512 442.315674 52.846302 442.331085 74.33596 443.991608 11.15597 444.299316 43.459164 450.266876 40.522678 458.286407 21.984133 460.307373 5858.695801 460.327789 74.689034 460.349579 26.501879 462.332336 19.900644 468.276428 355.853485 469.293121 29.896797 486.286407 1976.123169 504.297119 1483.391724 END IONS BEGIN IONS TITLE=CCMSLIB00016264070 PEPMASS=361.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Istaroxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C(CC(=O)C4CC(=NOCCN)CCC43C)C1CCC2=O INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3 INCHIAUX=MPYLDWFDPHRTEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264070 SCANS=127 43.018402 454.925995 44.050068 1026.419312 53.038395 455.557159 54.034416 206.858704 55.018291 561.589661 55.054832 1254.496826 56.049229 217.182205 60.045235 185.605881 62.060715 664.867371 65.0382 141.085205 67.054489 1345.996216 69.03286 225.071579 69.057617 1793.811157 69.070518 604.359131 72.04364 98.038879 77.038849 817.607788 79.054428 2955.645996 80.050125 357.883789 81.033852 338.971741 81.069862 3537.42041 82.066269 764.690491 83.048752 376.432495 83.085594 347.118042 91.05442 3928.480713 93.06987 4102.247559 94.06456 1016.60614 94.077957 117.603088 95.049431 400.31778 95.05838 113.64537 95.08577 2484.890137 95.093582 105.866737 96.081085 780.251587 97.052391 202.088165 97.064575 2285.590332 103.054001 223.623993 105.069908 6611.946777 106.065071 374.540497 107.048317 123.241455 107.08548 3005.972412 108.080414 2094.700195 109.064758 553.660461 109.102676 513.734009 111.071701 95.363731 111.080795 813.39679 115.053879 199.800964 117.069611 2023.856201 119.049461 248.61087 119.085732 2504.878418 120.080658 478.013611 121.064964 727.80426 121.101387 1121.882935 123.080498 603.037048 123.11718 179.583908 128.061966 407.793152 129.070251 905.227966 130.066711 146.097488 131.085678 1979.459351 132.0811 80.521576 133.063797 342.894714 133.101349 1525.854614 134.09819 658.291687 135.079727 569.376282 135.117981 467.657379 136.111115 172.886658 141.072037 470.393524 143.086243 1098.0979 143.09642 95.875458 144.080627 329.091187 145.066437 229.970963 145.101089 5007.052734 145.113388 99.881668 146.09697 472.766113 147.080124 288.963959 147.116241 693.069214 149.095734 1081.012573 149.130432 222.747467 150.092819 255.754745 151.098846 270.138733 151.10965 175.96637 155.085648 654.484131 156.0793 208.658066 157.101089 890.873657 159.080627 259.219543 159.116364 1185.232666 161.09642 505.68689 161.131592 272.254395 163.112015 849.395691 164.106628 410.562286 167.088013 457.571472 169.101883 420.551575 170.098404 187.030319 171.117859 732.013367 172.080109 137.11084 172.111984 259.62561 173.096939 403.518616 175.095047 129.399506 175.111282 487.358582 175.147476 203.709473 179.084183 216.307861 181.103134 321.988586 183.079346 110.982529 183.117371 679.514832 184.127289 160.908524 185.095917 205.310501 185.134811 417.416656 189.126953 254.02269 190.122849 388.904236 191.143875 191.584442 192.091644 154.405945 195.116882 545.680115 197.096222 97.188423 197.133423 423.587463 199.111237 597.275696 199.147827 622.149719 203.142975 334.025635 208.12326 158.683578 209.093201 147.157852 209.133377 372.982361 212.110748 181.674225 212.146027 159.787003 213.127182 417.919769 215.143631 250.064972 222.125687 299.188995 223.147308 400.137299 226.121658 202.074417 227.142258 86.099869 230.155289 1181.674927 236.144745 119.697754 237.164917 325.38681 239.141205 99.403564 239.185944 200.890289 240.17482 497.681519 247.151077 166.15242 247.169617 286.537048 254.189331 441.582092 256.171234 157.709335 258.183716 823.316528 264.174164 424.70105 266.159912 114.32357 272.164032 467.663239 272.201385 408.491394 282.184509 939.23999 284.199585 841.638306 285.188171 208.726105 286.180969 532.067627 300.195709 2331.815918 301.203186 5569.894531 318.204041 734.042786 344.223297 455.632446 361.250366 1182.455078 END IONS BEGIN IONS TITLE=CCMSLIB00016264071 PEPMASS=523.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TCS 2314 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1 INCHI=InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37) INCHIAUX=ITXAAOWFOURIHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264071 SCANS=128 56.049152 126.1092 58.065178 259.97171 86.060089 12131.886719 86.070442 239.488068 86.51368 24.298885 106.065384 7436.933105 106.077477 81.692314 106.596252 14.337001 107.062843 62.221344 108.081169 1606.980591 134.060898 710.520691 144.101685 282.362305 219.11026 23.350445 239.118881 1420.924316 245.09288 243.207748 267.11264 4378.144043 324.174561 113.937607 352.165863 4352.789551 352.191467 90.47377 353.175659 32.504795 380.160461 377.733612 END IONS BEGIN IONS TITLE=CCMSLIB00016264072 PEPMASS=557.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dronedarone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1 INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3 INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264072 SCANS=129 22.728807 82.540855 41.038784 208.623535 42.033497 369.124664 44.049728 2820.867676 48.576008 55.624821 56.049671 48.590916 57.070042 2280.332764 58.052002 75.850754 58.05685 61.118404 58.065327 41597.078125 58.074883 607.56073 58.287075 50.252823 58.536789 10.967132 58.717175 11.870301 58.772629 12.366214 59.062012 230.823792 70.065254 1460.627563 72.080368 1786.394043 74.097229 58.831367 84.081223 391.215576 86.096535 6011.023438 99.87883 99.550911 100.004425 16.571779 100.088219 53.950935 100.093536 47.669941 100.112175 104478.140625 100.124092 2893.960938 100.234154 24.431767 100.394852 14.21589 100.401779 211.783173 100.407768 229.18454 100.413734 21.015707 100.66362 25.051712 100.801056 44.963287 100.843239 19.555485 100.852348 15.6597 100.868523 10.5828 100.880791 17.672581 101.006798 43.96809 101.029411 32.199337 101.107147 188.813629 101.159843 17.359655 105.071022 75.791229 112.11187 895.256104 114.116035 21.958298 114.12767 7628.505859 121.028206 969.358765 126.126717 241.411331 128.143021 5925.66748 128.158508 120.833878 130.158493 612.842896 133.077347 54.448147 135.044342 22.424425 142.158859 21256.554688 142.168274 113.499092 142.175751 138.579224 143.028473 19.206036 143.675964 21.950008 146.058838 103.545456 147.042313 294.287292 148.04808 83.445984 161.058578 1323.655273 161.070663 147.557816 170.190277 5006.546387 170.209305 93.795113 173.043427 151.905838 174.052414 312.016235 186.052612 68.822174 186.090714 136.670944 215.093445 654.49762 252.027451 54.446167 294.079498 1658.427734 309.138519 178.249847 310.143158 342.462891 321.134247 107.763504 324.156891 34.230824 336.157867 414.756744 337.157776 134.979736 372.120911 43.979973 379.201691 796.971375 388.120789 370.545227 393.216187 408.92218 421.24884 326.37735 422.256439 175.749374 428.14978 80.039925 429.154968 27.955557 430.147278 48.218788 435.26416 15276.716797 437.806122 31.364243 440.546783 35.489529 445.18219 50.025127 449.278595 189.877258 478.316467 120.624275 479.325958 126.906784 501.241272 2486.786865 501.277557 160.799469 557.143616 50.333328 557.25116 35.415768 557.265991 88.651802 557.304443 82945.4375 557.33252 2262.354004 558.003723 63.658249 558.2229 48.870323 558.287781 399.277985 558.498474 90.484489 558.854614 25.12953 559.009766 47.726238 559.103821 60.911411 559.156067 11.720521 559.19165 12.737666 559.788879 28.562214 560.79187 25.030441 561.077698 14.177997 561.475891 19.474482 561.64093 14.90709 563.241333 14.871825 END IONS BEGIN IONS TITLE=CCMSLIB00016264073 PEPMASS=526.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL48508 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34) INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264073 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264073 SCANS=130 38.321205 35.753437 44.050034 58.522144 58.065346 3268.069824 58.070507 51.137981 69.034409 106.541855 82.065674 335.766815 83.077789 29.246346 85.076149 439.24295 86.005394 224.827118 96.081955 135.42247 98.005447 318.503387 113.070679 4054.376221 113.0812 89.21093 118.065453 167.375641 130.064392 374.504608 132.080719 726.110901 138.037048 214.540359 142.065247 34.752583 152.05304 1329.547974 153.048676 48.128994 154.068222 47.779205 158.084213 454.943237 159.091324 1076.951904 160.089691 21.442741 164.054581 29.255106 166.032349 81.796791 167.062164 47.699299 170.059372 162.215546 181.079132 4964.152344 181.095947 145.195129 181.103973 18.848703 183.075012 254.998688 184.110687 24.272884 187.088318 119.431709 199.121414 101.81179 209.074142 5673.392578 209.091812 24.425854 210.05687 20.819277 210.072647 143.422379 211.062332 40.528603 211.089294 30.201006 227.118896 112.80513 244.144562 1137.090332 255.115982 11345.838867 255.128448 52.977455 255.136871 31.105379 255.192963 13.69575 255.427948 11.366799 256.128418 33.3992 256.89035 31.328083 257.106201 165.640808 257.112366 333.054138 272.14212 121.71727 310.120483 22.433559 315.202789 11.449657 396.180267 47.55695 424.170349 126.022614 441.197601 39.332233 442.202087 26.59589 END IONS BEGIN IONS TITLE=CCMSLIB00016264074 PEPMASS=548.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL48508 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34) INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264074 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264074 SCANS=131 237.063263 587.77948 249.066666 62.979683 275.082977 56.249187 277.098267 430.45755 294.119873 20.782608 473.159943 74.592178 473.1651 111.309456 520.202698 27.052023 548.230469 5571.160156 548.266357 68.565208 550.409607 10.018648 END IONS BEGIN IONS TITLE=CCMSLIB00016264075 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amsilarotene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[Si](C)(C)c1cc([Si](C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)c1 INCHI=InChI=1S/C20H27NO3Si2/c1-25(2,3)17-11-15(12-18(13-17)26(4,5)6)19(22)21-16-9-7-14(8-10-16)20(23)24/h7-13H,1-6H3,(H,21,22)(H,23,24) INCHIAUX=VVTNSTLJOVCBDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264075 SCANS=132 43.000027 1439.920166 45.015816 5441.281738 46.994476 206.165604 58.023174 222.744339 59.030659 226.376846 61.010513 2293.941406 62.989971 217.518143 63.007927 175.525833 65.038231 900.760132 72.915283 77.8647 73.046959 72842.828125 73.057259 1212.772095 73.122704 48.9697 73.176437 10.548869 73.295303 220.789581 73.300613 152.699112 73.816032 89.714043 75.025787 1276.720459 75.043549 827.563416 83.032043 377.179688 91.056839 3950.092773 93.03376 356.714478 97.047821 97.398636 105.015518 177.759277 107.031181 446.010956 108.044907 612.873657 119.030807 150.977798 121.027916 1504.864258 121.046936 3559.367188 121.056442 151.835251 122.047012 421.376953 123.024918 194.17244 123.062691 269.519409 129.053772 75.8647 131.031326 589.173279 133.04686 3124.229004 133.055328 138.145691 135.024643 146.789169 135.062851 954.454407 136.038864 1190.428711 145.048035 370.608612 146.023346 166.683746 147.064087 1016.946167 149.03389 77.458809 149.045441 242.480591 149.077667 4971.72998 149.090927 143.837814 151.05777 1352.716064 153.035843 307.263763 153.073853 166.315414 161.077438 163.023041 163.056107 116.887321 164.034561 673.185669 165.072678 225.638931 167.088867 1006.575439 169.066818 144.443878 177.073013 11437.251953 177.092911 55.796844 179.052505 1521.109131 192.08461 323.615875 205.08667 1015.759766 208.103836 90.157913 221.101868 121.541611 221.117249 12898.004883 223.092697 190.414413 224.092087 62.014938 224.099136 124.247978 237.107132 131.383698 239.128723 1677.893555 249.112381 15469.375977 296.110016 3366.622803 344.146423 170.262497 344.155548 223.773804 345.150146 80.157913 370.131256 180.421677 386.16156 661.671448 END IONS BEGIN IONS TITLE=CCMSLIB00016264076 PEPMASS=639.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Evacetrapib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn(C)nn1)CCCN2CC1CCC(C(=O)O)CC1 INCHI=InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45) INCHIAUX=IHIUGIVXARLYHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264076 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264076 SCANS=133 29.293472 10.766569 55.050797 214.221771 67.051201 750.92749 80.057625 76.472694 95.0905 20061.570312 95.100632 166.757812 123.092903 1178.87793 128.079773 10.233431 131.083755 250.478119 141.095856 141.461029 142.084869 188.357239 145.095139 146.510208 146.101166 3169.598877 157.101669 646.804626 159.105331 1492.042847 173.117233 1515.808105 174.126114 27883.367188 174.146576 171.075485 175.172897 21.498541 188.139725 2405.091064 314.086609 20.731972 314.103302 34.343056 314.221558 60251.828125 315.34729 28.432264 315.475769 82.092125 END IONS BEGIN IONS TITLE=CCMSLIB00016264077 PEPMASS=532.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1 INCHI=InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38) INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264077 SCANS=134 57.06694 165.618011 91.05455 4849.555664 91.061432 55.320225 104.060669 79.97097 105.02813 21.534723 105.045647 3643.533203 105.053902 73.118874 106.077744 216.170685 132.054398 6014.427734 132.072083 123.544571 138.062225 401.786682 145.817688 64.074768 150.056854 117.312103 165.069061 143.386185 167.084869 85.383057 192.077621 874.513306 193.057968 3307.140625 194.093979 1923.939941 206.09433 232.983994 210.079269 428.78479 210.089386 40784.683594 210.100479 116.578468 210.109299 137.043106 210.457123 21.359743 210.809464 17.284306 211.03862 18.439354 211.771912 25.017315 220.072418 223.873047 220.07872 331.269196 221.055252 3741.995361 222.089828 120.724625 238.089371 1250.344116 240.102585 234.166916 249.107132 1654.85376 256.034424 35.157257 256.102478 43798.285156 256.122009 150.98587 256.565948 20.993578 257.024567 16.13061 267.119781 143.898987 269.136993 185.149353 275.089355 980.759277 277.103943 1056.883179 293.100586 1316.47522 294.116669 43.724815 295.117981 902.51593 296.101135 651.895813 303.084808 46.430065 313.119781 45.55719 313.128387 2686.616211 313.142639 219.374374 313.152679 14.424652 321.09491 700.509827 440.137177 52.502579 END IONS BEGIN IONS TITLE=CCMSLIB00016264078 PEPMASS=554.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1 INCHI=InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38) INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264078 SCANS=135 42.684155 11.0 44.622654 11.0 59.94582 11.0 89.876724 11.0 91.056923 148.0 98.02951 1233.0 99.598564 32.0 112.451698 23.0 123.679451 134.0 125.109161 284.0 132.054169 151.0 134.083176 12.0 136.053787 11.0 136.724854 55.0 184.977905 143.0 193.07933 87.0 198.094055 11.0 198.12059 111.0 210.088455 237.0 213.641937 11.0 215.041809 194.0 232.065598 242.26445 232.076508 2119.735596 232.087891 180.0 235.000656 56.0 243.046265 82.0 256.105713 72.0 261.010773 59.0 261.054138 3214.720947 262.215027 28.0 278.054352 86.0 278.086487 12742.0 278.112305 94.0 279.100372 96.0 279.339203 30.0 281.698975 21.0 311.736816 84.0 317.100586 82.0 335.110443 981.0 335.137543 62.0 361.093964 291.0 363.095367 82.0 375.502869 11.0 404.088348 11.0 436.136292 70.0 454.146332 150.0 461.794342 11.0 495.333588 11.0 496.949615 50.0 498.136749 5333.15918 498.235229 79.0 499.087372 63.0 501.060974 14.0 501.926117 48.0 505.531708 30.0 535.353699 11.0 651.184448 11.0 691.46405 11.0 912.65625 11.0 962.351501 11.0 1087.291748 11.0 1099.296631 11.0 1244.082275 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264080 PEPMASS=513.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PU-H71 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCCCn1c(Sc2c(I)cc3OCOc3c2)nc2c(N)ncnc21 INCHI=InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23) INCHIAUX=SUPVGFZUWFMATN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264080 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264080 SCANS=137 58.065243 1072.869507 72.081306 319.132935 92.024582 831.802124 94.051514 98.491257 98.098091 140.54451 100.112328 5505.90625 103.052452 181.462784 119.035065 175.439362 120.04248 123.828194 120.056679 108.194519 121.064667 308.744354 131.049286 677.574951 135.044434 148.682846 136.062531 220.128845 146.047424 513.390259 147.066101 690.320984 148.074188 1168.823364 151.992264 871.721069 160.051697 80.035263 160.060364 184.192261 163.085373 77.990128 168.034927 136.931458 174.077484 7670.73291 175.075012 164.023285 175.088882 49.932919 176.09343 73.950562 176.103394 74.339935 190.095276 36.951275 191.101151 117.133377 206.048615 423.180389 206.123535 55.633663 233.151642 569.829163 278.895142 173.833405 286.040741 275.942993 287.046906 723.035706 288.043182 49.239513 294.099579 667.058105 299.073395 29.234804 312.056671 104.907135 326.072479 677.308411 327.082489 54.905849 413.952728 1029.552734 425.986206 143.406494 453.799042 32.062634 453.983307 39871.515625 454.008606 137.951752 454.134155 13.841245 454.623535 20.875559 455.021149 94.086418 455.253906 10.675342 455.397614 27.778742 455.516632 48.295551 455.622589 11.888184 455.91095 32.096153 456.046143 11.048942 456.803528 56.504864 457.23877 17.119699 471.013794 289.208527 513.056274 2514.205322 513.087036 79.71801 END IONS BEGIN IONS TITLE=CCMSLIB00016264081 PEPMASS=513.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-777607 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(C(=O)Nc2cc(F)c(Oc3c(Cl)c(N)ncc3)cc2)c(=O)n(-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33) INCHIAUX=VNBRGSXVFBYQNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264081 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264081 SCANS=138 68.997208 82.947472 86.911415 23.679214 93.044159 1036.843628 96.325714 25.435862 99.994881 165.116379 108.00956 49.459454 109.040451 38.479111 109.048813 32.165005 111.048607 191.445297 115.006317 514.737183 122.04023 708.402405 127.005898 123.419037 127.043022 842.271667 128.01355 9358.451172 128.024292 61.360359 129.011353 119.081406 130.010376 1594.294434 133.043137 56.909714 134.041824 88.476212 136.054428 80.644684 144.008362 28.126383 148.056244 163.187759 149.039154 58.0476 162.035583 2879.585205 164.050171 695.804321 188.049072 101.993759 191.083054 50.042648 199.075378 17.042576 206.046066 62.730183 206.061066 855.106323 216.046722 62.189075 218.079193 93.317619 227.027451 50.815674 232.011444 37.25206 232.040421 32469.537109 232.059341 274.99588 232.079025 24.89389 232.15155 15.032721 232.485245 14.888068 232.709259 27.081783 232.723801 29.02636 233.035553 76.296783 233.05983 46.101994 233.079529 36.222298 233.53389 25.984968 233.856155 15.620566 234.093719 206.827591 238.029114 57.476151 240.028641 20.042585 250.050583 464.707825 253.040924 618.058228 254.048599 5703.645508 255.032959 110.461807 255.038666 67.724388 256.047333 1060.936523 260.071899 25232.796875 260.089996 176.084045 261.05603 13.855083 261.752502 13.737194 261.805878 11.837156 278.079102 203.042297 280.028107 8506.383789 281.036865 45.612347 281.045715 64.305695 282.025665 1109.636841 297.086365 48.378796 322.037445 86.222694 323.051941 99.676758 323.062775 192.619186 324.036835 19.695141 341.105408 22.140924 341.113007 34.115871 467.071228 703.519653 467.076019 223.558487 468.063019 87.17511 469.124664 42.237896 495.098846 58.806606 495.105225 271.659515 508.191956 19.726547 513.113953 5061.887207 513.138672 77.857903 513.186523 73.19281 END IONS BEGIN IONS TITLE=CCMSLIB00016264082 PEPMASS=574.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aliskiren [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35) INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264082 SCANS=139 458.263641 61.193611 458.289368 161.09642 500.307007 70.331711 556.373596 591.546875 574.38324 6406.269531 574.433044 34.551762 END IONS BEGIN IONS TITLE=CCMSLIB00016264083 PEPMASS=552.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aliskiren [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35) INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264083 SCANS=140 41.039017 235.288101 43.054043 111.586838 45.033798 1478.483521 55.054436 467.328278 56.049587 100.617699 69.033867 105.540077 69.070244 738.360657 70.065025 466.500275 71.049232 587.973755 72.080986 2187.501465 73.064873 3982.246826 79.054192 320.491211 81.070053 99.27581 82.06488 153.279587 83.049141 175.678848 83.085411 325.885193 84.080833 91.152 87.044662 119.938171 91.054001 193.646942 95.085464 171.023895 96.080589 269.646759 97.065071 1623.656494 98.060524 232.85614 98.095978 175.15625 100.075607 8064.91748 100.085648 162.852875 101.05954 418.559235 105.069366 93.758865 107.049118 748.162231 107.084198 149.48497 109.064613 529.560059 109.100876 131.73259 112.112801 154.642715 117.070229 426.748596 117.102463 4250.910156 119.085258 370.3013 121.065918 510.195068 121.100655 414.339844 121.113457 90.953873 124.112038 301.325165 126.091209 402.327271 135.044632 708.70874 135.080765 112.203293 137.059265 3099.937744 138.127151 678.912659 140.107162 1057.303345 145.06572 219.182846 147.080627 229.296036 148.092346 103.69323 149.05867 195.439941 149.095718 388.013336 151.075104 1173.901489 152.107437 83.637123 154.12294 1280.219604 157.064377 151.079636 159.115417 141.845123 160.051224 100.955452 161.096573 123.230835 163.075516 1479.282349 166.123108 183.665146 171.081665 94.086006 175.071793 185.822586 175.077774 112.715088 177.091217 1462.373779 179.106781 507.459351 180.138809 82.126572 187.075714 130.869705 189.091858 248.880432 191.107697 150.835281 196.133804 396.480103 197.116562 81.401382 203.106293 141.302628 205.123367 97.365685 208.171188 1060.947021 209.117477 5969.358887 215.105881 196.968735 219.138489 297.201599 222.185211 2495.654785 222.200974 95.950539 226.177765 117.923317 227.143906 154.15686 229.124283 198.392471 233.155472 164.887451 234.149445 308.913208 236.164001 285.602142 243.139069 114.274551 245.153366 443.799591 250.216003 80.001122 257.156708 391.999695 259.13443 107.857521 259.168121 228.164307 269.150604 83.797333 271.167358 127.797501 273.147675 152.544861 277.181183 277.653229 285.186554 528.745117 291.197205 169.45108 299.167114 160.87616 300.233856 104.540413 309.183075 184.21373 311.203308 212.625061 313.177856 203.874207 315.224731 154.609482 317.212769 853.862976 318.21167 107.717354 322.23764 130.976669 327.197235 229.047318 328.226501 345.897156 329.210388 254.644409 331.179077 116.360535 331.188416 314.634308 331.199249 96.691948 334.236176 735.971375 335.24411 154.057266 341.206482 315.001709 341.247803 151.224625 345.20459 353.547943 346.237946 1298.918213 347.222992 235.741287 351.233215 144.743164 359.224579 102.621925 369.242035 513.208557 373.273621 832.577332 383.258667 382.186737 386.268372 130.714142 387.252869 322.084259 398.271027 183.918243 401.270477 1250.236572 404.280609 239.139877 418.295563 5739.958008 419.279816 1771.255859 430.295288 119.333366 436.306213 4251.616699 472.342377 306.930969 500.338959 1133.805298 516.369568 104.316505 516.380798 164.298782 517.365234 846.268188 518.356934 333.980286 534.391113 1523.692261 535.369629 108.572838 552.409668 176.892242 END IONS BEGIN IONS TITLE=CCMSLIB00016264084 PEPMASS=352.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160613 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NC4CCCC4O)ncnc32)C(O)C1O INCHI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19) INCHIAUX=GYWXTRVEUURNEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264084 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264084 SCANS=141 39.022655 144.440628 41.038731 152.203949 43.018333 339.901855 45.033882 309.569702 55.018265 313.857544 57.034267 514.819092 57.069195 121.566887 61.027927 91.18 65.038139 123.25103 67.054352 4691.104004 69.033943 400.589233 71.013275 335.007233 73.027672 135.3871 84.080521 637.05603 85.028343 103.411079 85.065392 181.7715 94.040405 489.658325 97.028488 125.086174 119.035812 1062.598877 119.043915 32.155823 133.048676 43.152653 134.058914 91.069641 135.060944 83.994507 135.067413 83.451752 136.061798 20682.236328 136.07016 176.629715 136.074356 89.209541 136.086685 74.904305 137.058472 228.476059 137.171844 20.279312 137.53154 13.496308 148.061447 1783.427979 160.062622 456.860779 173.070587 161.3125 173.084198 138.497391 174.086746 83.594376 185.079895 353.515686 200.094315 63.815678 202.108719 16775.988281 202.124039 103.885468 202.131363 50.357639 202.929626 28.166046 220.119125 31770.369141 220.13649 75.90641 220.338913 33.860016 220.773941 14.994376 220.795135 12.492542 221.135986 40.111488 221.309052 20.184252 221.426086 18.084713 221.523865 13.050377 352.161713 508.618652 END IONS BEGIN IONS TITLE=CCMSLIB00016264085 PEPMASS=355.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Yohimbine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264085 SCANS=142 44.049999 687.098694 49.789715 58.889328 56.050014 325.216583 65.037575 105.311432 68.049858 133.170593 70.065811 46.009426 77.039291 387.867126 79.053886 405.809448 80.049652 244.211151 81.068245 205.367615 91.054832 1122.811768 93.069298 323.639893 94.064796 759.021606 103.055824 218.578278 105.069519 403.439087 106.065338 1225.062622 106.073944 71.859444 107.084694 96.551346 108.081665 73.552269 113.058311 92.753021 115.053902 1092.332397 117.057648 605.505615 117.069885 4748.474609 117.076416 193.094727 117.082901 105.229469 118.078217 128.360992 119.049065 131.905472 121.064095 156.779739 127.054779 947.94812 127.068741 85.619766 128.050323 395.655304 129.070465 334.753052 130.065079 1231.211304 132.079956 353.12439 134.095963 1048.290039 136.075867 103.686081 138.092361 123.034973 142.062454 183.999817 143.072968 2330.665771 144.058075 102.085434 144.08075 50163.578125 144.094727 252.299805 144.103806 10.495485 144.360504 24.515554 144.434891 98.233383 146.098633 103.061508 147.100342 108.522934 151.472473 23.131237 155.060349 251.307739 156.082169 109.288399 157.089432 253.252762 158.097046 532.678101 162.09201 474.07077 169.084244 150.61853 170.098572 144.599014 180.100403 726.994995 192.100037 70.817192 194.119812 1097.671875 198.109955 58.82962 206.115341 202.873779 210.092407 44.96751 210.111954 114.501472 212.12822 7806.189941 220.111252 121.559242 224.128235 1659.828735 234.127151 100.731659 242.932037 47.998447 246.126541 96.606544 248.144135 274.73645 260.1427 362.612213 266.154694 163.3349 278.154144 69.785919 280.13266 104.005615 294.144562 432.232941 306.148773 232.865875 308.161987 259.862 312.158936 205.129486 326.17453 712.632751 338.173859 169.268005 338.181427 140.091721 355.200714 7762.133789 END IONS BEGIN IONS TITLE=CCMSLIB00016264086 PEPMASS=385.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Reldesemtiv [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cn(-c2cnc(NCC3(c4c(F)cccn4)CC(F)C3)nc2)cc1 INCHI=InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26) INCHIAUX=MQXWPWOCXGARRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264086 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264086 SCANS=143 57.044163 32.770836 85.044403 34.257454 90.032753 77.821129 98.03952 94.35054 105.044418 109.563278 110.040535 49.635586 115.053085 231.437469 117.0448 298.898987 117.052704 35.71397 118.026398 57.20364 119.059303 43.385426 121.051674 28.373962 124.055611 1121.76416 129.045746 66.344269 131.06041 78.121147 134.049561 61.656185 134.071274 114.696564 135.04834 925.513367 135.056534 116.213425 136.048386 46.695557 142.041367 75.644669 142.066498 137.452576 144.056412 145.885544 146.07048 356.007965 146.075623 19.616879 147.056686 39.370472 148.054596 48.514107 150.070389 319.997009 153.039154 41.830078 157.040268 38.172874 160.055115 106.011574 161.064423 729.914429 161.082108 393.726074 162.071152 5450.688477 162.082123 56.968315 170.078125 968.950745 171.068298 194.67662 173.083008 315.948975 182.077438 943.960632 187.058029 68.410561 199.060577 697.594421 204.087112 196.186996 216.087891 4197.446289 319.133148 58.911724 324.112915 35.905716 340.138458 43.202946 345.143982 52.752609 348.125641 53.767109 365.148956 128.295929 385.15921 93.535179 END IONS BEGIN IONS TITLE=CCMSLIB00016264087 PEPMASS=306.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fezolamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C20H23N3/c1-22(2)14-9-15-23-16-19(17-10-5-3-6-11-17)20(21-23)18-12-7-4-8-13-18/h3-8,10-13,16H,9,14-15H2,1-2H3 INCHIAUX=NELSQLPTEWCHQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264087 SCANS=144 20.344645 24.694681 39.023731 102.267181 42.034264 243.758911 44.049694 114.14312 51.023788 94.96846 56.0494 208.438034 58.06538 9326.067383 58.070454 91.137444 59.061562 24.952827 71.072578 171.325027 77.038765 762.329651 86.096359 5572.572754 86.105949 142.275482 89.038445 91.783852 90.046532 88.402924 91.054893 560.205322 95.051826 66.872391 102.045654 60.691902 103.05423 2365.577393 103.059341 59.254391 104.049538 1292.726685 115.053696 144.571198 116.048904 974.042725 116.062492 131.648102 117.057121 1615.750977 117.064415 56.584774 127.052872 125.128479 128.049042 535.354065 128.066071 24.696203 129.068161 62.637421 130.065201 3509.925293 141.071579 35.846863 143.071548 240.97261 155.060318 165.455582 167.087921 66.209259 178.07663 351.989685 178.082809 29.902834 189.070908 59.293831 190.078308 62.17506 191.071167 39.506413 191.081772 38.01017 193.087692 285.482697 204.076584 33.484692 204.083237 39.027542 205.088272 154.846466 205.092224 24.722755 206.087448 29.294085 206.0961 1749.229614 216.080536 49.41658 217.085022 78.130165 218.088013 38.311619 219.091095 368.308472 221.110367 72.054253 232.099472 76.4347 232.115372 47.093723 233.106964 1380.840942 234.127899 60.970737 245.103439 13.977636 261.052795 36.826996 261.13855 30025.742188 261.149872 27.374168 261.158447 136.298828 261.615967 14.831574 262.066528 26.828918 262.152374 35.265545 262.161255 50.440525 262.348083 26.314856 262.442719 26.126167 262.696228 20.683861 263.722015 16.432156 306.197357 55.337631 END IONS BEGIN IONS TITLE=CCMSLIB00016264088 PEPMASS=458.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acolbifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264088 SCANS=145 39.023396 56.82003 41.038868 527.326843 42.035336 64.068375 43.042473 155.338165 43.056633 83.430801 44.049965 600.390381 55.054272 1160.412842 56.049889 1590.414307 58.065395 724.055542 67.054222 89.293449 68.997238 33.71154 69.069931 3022.530762 70.064842 761.290344 82.065552 78.660561 83.07058 64.435066 83.084572 98.293938 84.080788 9479.837891 84.090569 173.899673 85.088593 3701.595215 85.994553 13.894972 97.088066 111.936607 98.096313 1800.856689 98.11058 52.311596 107.049492 171.477386 110.097565 212.113983 112.111938 24435.634766 112.121437 183.925903 112.691216 22.500334 123.045692 168.611801 133.063629 114.321495 206.15274 53.589878 235.076523 71.983284 237.090271 101.593666 239.069672 34.313263 251.102905 32.510105 252.081268 35.930668 253.085739 1248.415527 263.105438 84.934395 266.091766 65.344727 279.102356 138.247147 331.094635 376.298737 345.111816 127.747986 373.143158 366.075775 458.233063 8872.550781 458.26709 35.66544 END IONS BEGIN IONS TITLE=CCMSLIB00016264089 PEPMASS=490.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-214662 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2 INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28) INCHIAUX=OLCWFLWEHWLBTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264089 SCANS=146 54.033638 369.269714 81.035088 68.302734 81.04464 22910.527344 81.054771 109.135468 82.041542 302.009308 91.05439 1355.920898 103.052841 44.965809 104.060425 25.145294 117.068909 284.946472 120.0812 73.682274 121.083481 39.809898 130.064987 376.17688 131.059326 155.303772 132.080856 30.314018 143.059677 100.520676 146.956909 128.049286 155.062592 66.680405 169.075485 48.986755 171.079956 105.051216 171.092743 30.489235 172.086761 207.252563 211.034622 28.346567 213.049576 83.479988 213.113159 58.67638 223.099075 62.570992 225.050705 90.517929 226.995438 58.533329 235.096329 46.59721 247.124588 377.049011 252.124771 90.747505 261.126373 42.294998 262.133789 209.013367 262.14389 28.08457 263.141174 674.396118 292.049286 95.305305 325.149658 47.220829 326.151947 60.296917 342.173248 18.427074 343.176025 30.902365 343.183594 114.879135 410.096222 114.982857 410.111969 47.079369 490.138275 112.570015 END IONS BEGIN IONS TITLE=CCMSLIB00016264090 PEPMASS=376.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Desmethyl SCH 442416 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12 INCHI=InChI=1S/C19H17N7O2/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-28-15)11-21-25(17)9-1-3-12-5-7-13(27)8-6-12/h2,4-8,10-11,27H,1,3,9H2,(H2,20,23) INCHIAUX=AXDUXMMFIPBLRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264090 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264090 SCANS=147 43.029045 56.241085 81.044022 122.529243 82.028252 58.349834 94.028297 63.471878 107.049049 1081.412842 109.040253 191.411209 109.971466 15.53573 134.045425 130.635757 135.079971 61.798599 152.058029 34.285393 161.058044 244.798874 214.081345 77.949745 242.06897 33.248657 242.077988 687.177856 376.151703 2086.858887 377.149719 34.459248 END IONS BEGIN IONS TITLE=CCMSLIB00016264091 PEPMASS=410.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DMP 696 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(COC)Nc1nc(C)nc2c(-c3c(Cl)cc(Cl)cc3)c(C)nn12 INCHI=InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23) INCHIAUX=MDWRPTOUDPFXKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264091 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264091 SCANS=148 41.03941 578.319031 42.03389 438.040131 43.029285 268.042114 43.05595 90.131844 45.033871 9272.553711 45.038288 123.356987 54.034138 112.096855 55.029663 695.355042 67.029633 463.780975 69.046791 159.317459 71.013458 91.930023 71.049294 3458.723877 71.271332 11.337221 73.065186 546.932007 73.069595 183.774857 80.037949 88.988335 81.045341 475.313904 103.076363 405.20697 108.055893 275.718292 140.049194 73.108521 156.964401 109.589249 165.020676 105.856491 167.073151 207.886932 170.978256 95.387428 175.018829 92.55426 183.97197 620.080627 189.021667 163.581146 191.0233 423.774872 195.970474 153.322006 196.085419 78.562363 197.984924 518.854675 203.034103 42.096859 224.998199 498.23288 230.046463 84.399094 231.055771 3942.439697 234.049332 86.410751 238.018356 79.604469 239.013947 71.616127 243.054321 157.946228 265.009521 61.635895 266.024017 4532.147949 267.015259 52.689663 268.022369 1477.701782 273.076416 620.546814 273.087585 177.044006 278.024902 465.299683 280.020386 162.957809 287.067719 86.422417 293.03772 122.945244 295.035309 164.36055 305.030518 124.666336 308.046692 18999.046875 308.071014 122.960464 310.043945 5773.221191 320.046661 9806.238281 322.04422 2018.880859 322.062317 833.273621 322.101898 64.600906 324.035553 85.434074 324.059082 479.511963 334.063873 101.228699 337.056519 184.233246 337.06601 177.069977 339.064606 146.29512 346.062988 3905.190918 348.058319 1481.153564 370.092438 75.337219 378.088959 2733.999512 410.114807 12272.495117 410.167236 34.023323 412.112671 4041.641113 412.331635 58.193714 END IONS BEGIN IONS TITLE=CCMSLIB00016264092 PEPMASS=356.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=444287-44-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1 INCHI=InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24) INCHIAUX=ZBXHNCURDISBRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264092 SCANS=149 39.022697 38.196972 41.039654 351.421906 69.033623 1994.705811 145.026428 43.045944 160.039551 104.110695 162.053772 154.209885 177.067169 315.112061 178.050659 66.046951 271.070465 1013.241272 288.098785 610.405945 END IONS BEGIN IONS TITLE=CCMSLIB00016264093 PEPMASS=378.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=444287-44-9 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1 INCHI=InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24) INCHIAUX=ZBXHNCURDISBRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264093 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264093 SCANS=150 27.386545 11.0 221.799789 11.0 223.099869 92.0 285.371277 11.0 335.368408 11.0 343.423645 11.0 371.630615 11.0 378.105957 166.0 565.905273 11.0 923.206421 11.0 963.532532 11.0 1168.839233 11.0 1199.341675 11.0 1218.125488 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264095 PEPMASS=358.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Antiulcer Agent 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1 INCHI=InChI=1S/C19H23N3O4/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23) INCHIAUX=KZOFCELNVLSKGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264095 SCANS=152 149.071304 136.934326 151.075333 88.248459 180.101074 80.831619 END IONS BEGIN IONS TITLE=CCMSLIB00016264097 PEPMASS=520.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD3514 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1 INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3 INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264097 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264097 SCANS=154 43.017715 85.48468 43.055096 172.005966 44.049595 152.192917 55.042351 113.409767 56.049656 1202.827759 58.065437 475.032104 69.05732 141.066925 69.060837 70.647247 70.065208 1802.820801 71.073196 241.288025 84.06897 429.24295 84.081337 1086.614014 86.060356 676.575623 87.092583 87.514984 93.045975 85.45636 97.076805 340.948883 99.091606 1640.977783 99.101456 134.622116 111.091881 364.765381 112.07563 4757.129883 112.083786 75.069199 113.107285 7676.225586 141.102783 1415.031738 147.0802 95.321564 155.117966 3822.509277 175.100601 87.751602 233.161316 124.987015 242.135544 30.53426 275.172821 173.488693 281.055481 32.778988 288.202026 98.27906 330.218872 611.958313 356.239166 110.055557 357.222565 55.91626 392.168365 19.907909 395.195618 175.284317 397.260193 99.113838 434.268555 178.389633 435.213928 467.97934 436.204254 22.024794 438.242493 602.410461 452.243988 127.279015 460.247437 409.569275 472.25351 161.030914 477.221375 740.681274 478.253601 8262.844727 479.261627 71.088921 481.14679 30.005281 492.272003 16.838713 493.252899 81.632698 520.263855 11959.355469 520.336609 42.12286 END IONS BEGIN IONS TITLE=CCMSLIB00016264098 PEPMASS=539.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ulimorelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 INCHI=InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36) INCHIAUX=WGYPAJVJMXQXTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264098 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264098 SCANS=155 55.054611 3232.599854 58.065475 7587.654785 83.085327 977.263367 110.096375 4913.912598 138.069733 820.823181 262.106323 83.233208 426.256134 4320.202148 511.307709 5137.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016264099 PEPMASS=561.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ulimorelin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1 INCHI=InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36) INCHIAUX=WGYPAJVJMXQXTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264099 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264099 SCANS=156 110.097328 137.262924 178.083939 19.528908 407.197571 26.537632 434.188293 28.61689 504.226501 59.862148 504.230408 42.311771 533.289795 55.627769 533.304321 24.416039 543.279114 46.834175 559.267883 45.631664 561.283813 4733.571289 561.309753 112.318932 561.31842 54.516602 561.325256 52.970608 562.359863 30.27235 562.601501 15.265947 562.812195 13.002416 END IONS BEGIN IONS TITLE=CCMSLIB00016264100 PEPMASS=356.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HC-030031 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24) INCHIAUX=HEQDZPHDVAOBLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264100 SCANS=157 81.043694 167.566147 106.065636 206.144775 108.054871 187.532806 193.072205 310.967712 END IONS BEGIN IONS TITLE=CCMSLIB00016264101 PEPMASS=385.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Becanthone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O INCHI=InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3 INCHIAUX=ATQREMXMJIWUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264101 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264101 SCANS=158 32.782219 17.95207 38.627308 21.45985 41.038177 56.926216 42.033752 69.284912 43.054806 16.626596 44.049999 669.540894 44.990391 14.014091 45.033932 296.020691 55.054405 1732.137817 56.049374 341.798859 58.065456 350.062592 59.048573 94.719704 70.065094 362.178528 70.459587 25.459412 72.081017 3055.58667 73.06485 675.190979 79.05407 113.306969 81.069885 589.759033 82.06488 169.496811 84.081543 545.235474 86.096809 362.111694 88.075806 780.578735 96.081116 254.668365 98.097008 233.114868 98.100952 76.0756 99.103912 608.54364 100.111862 2143.426758 100.768784 12.052988 107.070602 59.039894 111.104218 155.58049 114.089897 24.582804 114.127579 77.926353 115.098503 407.151581 116.107323 416.156006 117.057823 88.724815 124.112282 103.43956 126.127464 1426.46228 126.141685 15.885515 129.114151 42.911053 132.082291 64.629166 137.00499 108.684441 144.138351 10692.603516 144.151825 46.501919 145.131821 10.384703 226.070786 141.615219 240.085648 139.662292 242.064789 111.738907 250.069412 1165.843018 251.066376 47.311687 252.047424 202.110153 253.048462 18.392929 253.056244 1912.459351 266.063751 133.751038 268.078827 5738.189453 268.086395 16.034931 296.112366 248.50177 338.147766 73.595963 367.186249 97.291527 385.192566 43.402142 END IONS BEGIN IONS TITLE=CCMSLIB00016264102 PEPMASS=407.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Becanthone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O INCHI=InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3 INCHIAUX=ATQREMXMJIWUIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264102 SCANS=159 109.061928 13.150589 407.177399 320.493622 409.169067 17.534916 END IONS BEGIN IONS TITLE=CCMSLIB00016264103 PEPMASS=467.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Febuverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3 INCHIAUX=XYCYZUNVTJSIML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264103 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264103 SCANS=160 45.03302 66.978287 70.067215 81.251884 73.028595 692.161438 84.080681 286.229553 91.054405 8746.626953 91.067314 132.436066 97.075722 553.16803 100.074379 121.568909 110.084023 89.345161 111.092781 204.068237 112.100357 516.363281 119.037407 30.545179 119.085571 2950.120361 125.108292 107.495331 128.090912 64.479858 139.123489 59.914036 149.062912 146.303925 155.118256 73.972603 157.133881 128.653275 162.066711 137.022797 175.143295 19.448729 191.106888 4462.558105 191.117203 34.994339 234.151855 54.339676 274.168579 256.310028 303.205902 1211.414429 319.203796 73.929367 321.219177 547.672729 467.288239 1303.317749 END IONS BEGIN IONS TITLE=CCMSLIB00016264104 PEPMASS=356.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=134017-78-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(C)NC(=NC1c2c(ccc(C#N)c2)OC(C)(C)C1O)NC#N INCHI=InChI=1S/C19H25N5O2/c1-6-18(2,3)24-17(22-11-21)23-15-13-9-12(10-20)7-8-14(13)26-19(4,5)16(15)25/h7-9,15-16,25H,6H2,1-5H3,(H2,22,23,24) INCHIAUX=XOYZVGFXSLYSCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264104 SCANS=161 59.048603 73.453545 68.024925 137.119446 85.050491 318.984802 END IONS BEGIN IONS TITLE=CCMSLIB00016264105 PEPMASS=296.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=U92016A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C1CCc2c(C1)c1c(cc2)[nH]c(C#N)c1 INCHI=InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3 INCHIAUX=WDDZPZKGLZNGEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264105 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264105 SCANS=162 41.038261 142.887253 42.238056 31.3972 43.054256 220.807922 53.013187 70.638374 53.037865 124.196503 60.081169 211.036636 66.045326 13.997224 77.037376 55.604755 101.036858 51.311092 102.127655 1346.171265 103.054344 68.722061 115.053368 218.373093 127.054306 345.624908 128.050049 622.80426 128.062042 1254.27002 128.07428 15.428512 128.078796 37.744541 140.049637 254.973068 141.06987 911.275146 141.081879 100.365555 142.073578 29.593838 143.059906 286.63855 143.071976 66.947289 143.084991 1922.107178 143.095917 112.170715 145.062363 62.993683 151.053879 113.464615 153.056137 82.334595 154.064896 683.000488 155.060181 9003.119141 155.073303 337.508362 155.084534 38.167671 155.116882 13.78622 156.024155 14.071682 156.072479 38.129768 166.063995 183.589203 167.061371 245.577103 167.073044 1363.37085 168.080521 3967.790283 168.096802 41.203938 169.075912 191.359985 178.067581 233.458344 179.060745 2505.696289 180.068054 7913.879883 180.083344 83.833305 180.087341 16.251846 181.483215 14.178224 192.066803 171.795944 193.076294 792.354858 194.077332 11.194578 195.076019 10.78434 195.091339 28686.345703 195.102478 31.924103 195.108276 122.07338 195.505386 18.152975 195.994461 10.601885 196.075974 12.240131 196.104553 62.935638 196.113037 105.410385 196.317886 22.23127 196.811142 21.306126 296.21225 365.786255 END IONS BEGIN IONS TITLE=CCMSLIB00016264106 PEPMASS=359.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=263384-65-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1)cc2CCN(C)C INCHI=InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3 INCHIAUX=AIJIQCBYMBZLJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264106 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264106 SCANS=163 42.033703 262.006561 50.01498 19.386604 56.05022 414.078369 58.065147 43313.972656 58.074387 694.117554 58.286644 70.853821 58.291927 41.298088 58.39476 35.993557 58.663174 21.476513 58.725639 28.818928 59.063046 54.860847 59.065075 155.389496 72.081108 62.036327 77.038521 1934.744629 77.049973 72.048286 95.04834 195.074905 105.042953 92.828934 130.065063 900.753235 141.002518 104.613449 142.06633 66.007721 143.072708 610.726074 146.062592 91.933022 158.060425 1901.752563 172.076492 425.876862 173.083664 3649.308594 314.08786 208.97937 361.230316 28.859671 END IONS BEGIN IONS TITLE=CCMSLIB00016264107 PEPMASS=419.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aticaprant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30) INCHIAUX=ZHPMYDSXGRRERG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264107 SCANS=164 44.013153 376.351257 55.017441 94.59211 65.038879 61.617462 77.038635 206.280685 78.045982 81.166855 79.055298 27.655201 83.028976 957.672363 89.037987 165.739365 90.038658 30.901451 90.046234 1110.750977 91.01825 25.010189 93.013794 118.739578 95.029121 167.981735 103.05349 74.065254 104.063324 39.918514 107.049789 976.383301 110.041008 147.614639 115.054008 190.93013 116.05854 44.196526 119.085884 198.193298 121.008606 469.15509 127.055519 144.067719 128.050705 36.594891 128.060455 33.386265 129.069702 115.595314 133.044693 144.902542 138.034821 231.465927 139.021103 23.660185 139.052246 35.266052 141.069565 400.245117 146.053574 250.137085 147.060654 158.994064 148.057922 64.532425 150.03479 71.929581 150.06955 51.971172 151.043396 170.927612 151.054413 393.383575 152.061676 1057.427612 153.069046 1415.700439 154.063629 14.488388 157.100739 230.312042 159.061417 86.860336 161.074677 134.002609 167.071274 153.567032 168.080902 219.419022 169.04454 20.576178 169.08252 40.284718 170.051727 225.311981 171.060501 554.715637 172.05545 40.506599 173.03801 26.44121 173.075333 2147.598877 173.086838 60.237789 174.067322 46.223839 174.128082 1395.700928 178.063812 119.144974 179.059189 47.878754 181.057053 58.110374 181.066284 108.025902 183.059769 163.101288 185.062881 35.221371 186.048111 93.970428 187.081085 56.656639 188.085876 57.633694 198.067734 40.589066 198.075531 53.956066 199.054077 551.950928 201.058548 110.681366 201.07077 566.884644 226.069916 43.396717 243.927963 12.853072 243.979767 10.066849 244.003418 18.495598 244.054611 74.236397 244.063141 195.925751 244.077057 58266.765625 244.095688 547.982849 244.29039 11.696534 244.528152 36.67181 244.538544 45.722084 244.84201 32.864506 244.931015 12.487296 244.997101 13.268926 245.028854 14.644631 245.065353 28.204098 245.179855 12.645018 245.21402 22.202484 245.226028 16.911055 245.251328 19.462233 245.276718 26.125118 245.292221 14.138665 245.385071 10.526099 245.550339 15.226501 245.571182 14.126307 245.588409 31.163107 245.79866 14.59421 245.952332 11.002327 245.975891 15.679618 246.014404 14.981076 246.089188 27.939116 419.210785 39.306709 END IONS BEGIN IONS TITLE=CCMSLIB00016264108 PEPMASS=308.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=benztropine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3 INCHIAUX=GIJXKZJWITVLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264108 SCANS=165 27.719236 44.059174 41.038868 56.141266 42.034962 120.230507 44.049404 112.070656 56.049835 326.637756 57.057274 703.770996 58.065235 1072.540894 67.054268 499.268921 68.049973 191.609909 69.069099 62.625488 70.064728 431.05658 70.068314 23.92658 77.037903 139.679825 79.05442 63.587158 81.069748 73.131035 82.064781 539.832031 83.048271 42.184586 84.081039 122.526199 86.059761 1532.334351 93.069458 588.249939 95.048439 23.777828 95.085602 22.663214 96.080086 204.760574 98.096405 3516.916016 98.105675 83.653618 98.149765 10.359592 107.971306 23.734102 108.080994 44.561234 115.054199 28.116228 122.096649 46.73737 124.112541 230.317078 126.092194 181.300293 128.061661 54.366562 128.074295 38.201832 129.067825 16.483469 140.106552 1594.765259 140.120758 21.233429 141.069885 363.279724 141.078156 49.022003 141.112564 41.16103 142.122696 3145.084961 142.132034 78.471336 151.055069 443.189911 152.061935 6337.697266 156.650986 28.757149 165.069611 4411.47998 165.080475 151.917847 167.077255 40.729073 167.085251 29348.962891 167.097092 89.783791 167.10112 57.981602 167.994476 14.573059 168.004639 11.048847 168.018158 16.751356 168.160324 10.641048 168.172729 21.769957 169.309052 27.880859 308.201202 12296.363281 308.220886 76.944138 309.185852 10.25738 309.215149 92.328796 310.546814 10.882648 END IONS BEGIN IONS TITLE=CCMSLIB00016264109 PEPMASS=399.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-2333 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)Nc1c2CCCc2nc2c(-c3c(Cl)cc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C22H27ClN4O/c1-5-14(6-2)24-21-17-8-7-9-19(17)25-22-20(13(3)26-27(21)22)16-11-10-15(28-4)12-18(16)23/h10-12,14,24H,5-9H2,1-4H3 INCHIAUX=LDIOUQIXNSSOGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264109 SCANS=166 41.038486 173.17485 43.053852 148.0159 71.084763 97.432777 80.04937 155.208374 92.048882 121.611099 107.061813 120.722885 109.074913 77.888557 120.043198 93.15892 121.070549 35.778397 134.061386 88.462639 185.07132 61.402039 210.100601 202.158386 237.088959 22.110216 238.09729 384.530548 250.118805 49.809776 251.098633 45.319664 252.112137 261.882874 257.070404 58.592068 273.067596 99.074455 278.117859 170.988571 279.123688 855.515137 280.134766 66.194191 288.090881 324.057312 293.141235 168.172272 294.148163 3393.005615 294.159546 108.89579 295.179901 57.327011 299.070465 89.72538 302.110657 47.725483 312.088989 167.971008 314.094025 613.602539 329.116791 19759.65625 329.138489 102.616394 330.224884 21.027205 364.218872 57.08445 399.194916 2769.92627 399.215637 85.506866 401.181396 15.032903 401.379242 12.914329 END IONS BEGIN IONS TITLE=CCMSLIB00016264110 PEPMASS=424.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pradefovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264110 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264110 SCANS=167 90.994102 342.838531 91.053467 91.244507 115.054337 13059.707031 116.062027 18095.966797 116.07045 289.088562 125.015671 290.235321 133.064987 155.795868 135.065567 163.584183 136.06189 319.357056 143.060287 613.074463 151.030945 19912.982422 151.043182 140.344589 153.027847 2911.64624 162.077042 1682.305176 192.087708 1099.785156 226.048981 478.430267 256.05954 4199.077148 274.070435 705.580261 425.098907 165.814896 END IONS BEGIN IONS TITLE=CCMSLIB00016264111 PEPMASS=346.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vonoprazan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCc1cn(S(=O)(=O)c2cnccc2)c(-c2ccccc2F)c1 INCHI=InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 INCHIAUX=BFDBKMOZYNOTPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264111 SCANS=168 50.015179 799.230286 51.023045 4452.280273 78.033775 36504.152344 78.044815 356.705719 82.02887 144.726135 82.481712 43.727051 96.036385 219.013718 120.035789 1252.3125 122.036713 149.781937 126.000542 1104.759033 126.045265 399.852386 133.045319 730.905762 141.995667 621.857605 144.036423 223.343399 146.052597 23278.490234 146.065201 313.439453 153.057724 210.685883 154.063843 515.321167 160.055527 1954.404053 172.055588 4854.216309 173.033875 73.708145 173.06311 49438.953125 173.079407 229.912476 173.087021 35.518452 173.949142 10.564806 174.0858 110.722786 188.049774 320.618134 223.074295 95.67643 236.077545 67.763954 251.09848 1033.98938 315.060181 1709.159912 END IONS BEGIN IONS TITLE=CCMSLIB00016264112 PEPMASS=433.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENCIPRAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1 INCHI=InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3 INCHIAUX=KSQCNASWXSCJTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264112 SCANS=169 27.381733 23.907051 42.034225 574.308899 44.049213 96.579063 56.049301 740.191956 58.065414 399.909363 59.049225 364.400269 65.037491 110.804245 67.053467 76.2528 70.065338 4313.779785 71.073677 233.574692 77.038681 150.997116 82.065422 352.454742 83.059952 61.136681 84.081276 232.876617 86.059952 188.900146 91.053497 406.740051 93.056931 92.009544 93.070488 101.656509 96.082253 149.310837 98.081177 223.301361 100.07589 1402.404907 103.055336 142.832733 106.06562 289.482544 107.04908 149.650848 108.045387 113.670982 108.081223 165.45047 114.09153 1290.564209 117.057899 79.69883 118.066666 619.29425 120.044594 1875.561646 120.669907 24.448128 121.065353 314.61441 122.060486 104.170044 125.059975 189.414124 132.067276 80.950653 132.081329 52.820187 133.052795 191.739563 134.060135 1643.292969 134.066055 42.224026 135.08075 281.012665 136.07579 2435.146729 138.066025 44.920284 145.073471 60.247498 146.083237 301.416016 147.066864 125.750229 148.075165 473.026794 149.058212 95.230698 150.091003 2713.284912 150.108032 44.541546 152.045914 143.138382 159.066498 219.016098 159.091721 149.036484 162.091751 1592.915527 164.107742 197.313873 165.054123 187.355377 169.048767 51.674076 175.087357 333.3992 177.052658 115.457115 177.102921 513.193298 178.062378 154.767868 182.057251 215.351578 184.074692 97.103477 189.102707 393.707214 189.996857 38.76968 190.10965 3726.071533 192.078857 105.929787 195.104477 100.501411 197.081314 524.523071 203.118057 88.729248 205.133148 4471.70166 205.143372 175.277878 208.069702 341.75116 216.124771 18.040352 223.095627 999.35022 231.148514 738.719971 233.162094 298.215363 235.1436 728.456299 241.104843 100.99057 249.16011 5035.501953 249.170654 141.196716 284.148041 415.070374 385.408356 38.290241 433.233887 5209.336914 433.260498 164.636414 END IONS BEGIN IONS TITLE=CCMSLIB00016264113 PEPMASS=453.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW654652C [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1cc(Nc2nccc(N(C)c3cc4n[nH]c(C)c4cc3)n2)c(OC)cc1 INCHI=InChI=1S/C22H24N6O3S/c1-5-32(29,30)16-7-9-20(31-4)19(13-16)24-22-23-11-10-21(25-22)28(3)15-6-8-17-14(2)26-27-18(17)12-15/h6-13H,5H2,1-4H3,(H,26,27)(H,23,24,25) INCHIAUX=VTXJRGSOKKDRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264113 SCANS=170 83.060318 291.123627 92.05368 72.588203 108.044952 35.171818 118.065292 32.816391 118.071419 52.989132 119.058289 153.392807 132.046097 83.363617 132.081558 99.812668 145.075378 188.705978 147.080399 98.797974 160.084442 425.959625 170.072464 201.825058 186.104828 98.295868 196.085098 62.603073 201.075424 69.644569 211.100021 87.990326 213.109314 44.582523 224.0923 94.881096 238.10878 117.147675 239.117798 287.674469 291.129578 44.364464 292.074036 81.294304 317.138885 262.374847 319.144043 80.51899 327.135956 181.320786 328.145386 551.053833 329.15097 3900.827881 330.144196 36.272758 344.146637 30.924749 344.168701 41.544304 345.148529 545.72876 359.164032 775.447693 360.169678 5966.539062 360.191223 33.401394 376.110687 5658.54248 393.11557 129.692154 393.1362 38.579319 407.130554 393.16156 409.11969 54.309364 421.144318 3198.549561 424.371735 27.651693 425.140289 741.965637 425.16983 129.196198 437.138 795.792664 452.898468 56.420208 453.170746 23039.103516 453.198029 223.004776 453.211426 22.637445 577.455139 52.179665 END IONS BEGIN IONS TITLE=CCMSLIB00016264114 PEPMASS=511.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Defactinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1 INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30) INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264114 SCANS=171 58.028637 325.747894 93.044487 432.05191 94.052208 1198.160034 95.037109 18.721786 95.0532 73.519478 108.056541 161.736298 110.072563 73.631401 117.027382 143.305832 119.061165 129.165634 120.055214 501.702911 122.071342 1277.425293 137.080704 122.856827 176.081406 26.950584 200.044769 58.720928 235.077805 51.070011 253.068634 314.254883 254.07663 504.530792 255.09668 46.98246 257.092224 118.699181 259.099854 52.427296 281.06839 71.905853 283.093048 52.690521 307.110504 27.448799 312.106995 5794.856934 312.122314 78.325417 323.104034 23.802649 324.107483 93.908936 334.141144 20.323673 353.1185 56.383884 356.098877 161.692032 362.125061 92.983215 363.168213 662.777771 364.13147 127.185692 369.073334 28.941887 372.146973 157.932938 373.12738 576.634583 391.141388 42.785168 392.149902 283.750549 401.120239 273.318817 411.141907 59.989868 413.157043 26.77985 415.137665 71.138077 415.161133 236.128998 417.14325 68.005989 432.145721 57.997478 432.163025 2271.69458 434.123749 48.830498 471.133209 82.709816 471.139771 108.449127 480.106323 2146.807861 491.143616 175.262833 511.14978 1139.692383 END IONS BEGIN IONS TITLE=CCMSLIB00016264115 PEPMASS=406.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL416411 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1 INCHI=InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3 INCHIAUX=OHLMRBMVXRKABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264115 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264115 SCANS=172 55.053864 160.962753 77.039619 155.950058 79.054642 219.37999 81.054207 35.267246 81.069267 145.374481 83.084534 65.732758 91.053444 99.165863 95.047928 41.331383 103.054398 2207.65625 111.000648 228.899612 116.063667 19.433105 118.065659 153.764496 125.015213 2201.769775 127.011589 293.737946 128.062592 530.85321 137.015182 149.091034 138.995285 371.475861 139.03183 1500.421753 139.051559 92.962418 140.991959 98.294136 141.027847 431.053772 143.085266 92.780693 144.094772 177.171371 149.014771 306.583099 151.030075 256.588623 153.047852 381.171387 153.070145 300.952393 155.041931 81.695175 157.088547 146.647232 163.030548 717.81311 168.09462 242.220566 175.031219 103.518623 177.045578 83.459999 183.064331 125.267242 198.071579 255.503098 199.052673 321.978943 199.065125 64.775513 201.058365 173.861374 203.062485 248.556534 214.066498 754.487549 216.081802 672.604797 225.057129 237.048279 228.080856 406.542877 230.097015 348.727905 233.077774 78.272758 236.063736 101.652412 238.065872 1676.656128 238.102539 148.043091 239.089188 130.684479 242.09523 386.802399 251.076248 188.278275 251.08876 56.138966 251.110199 179.502762 251.116364 101.588272 252.081909 4586.150879 253.067017 84.812759 264.115845 326.903229 266.097992 3629.27832 269.120361 424.744659 276.11676 121.0 277.103943 512.514465 279.103912 742.341492 280.088959 120.427925 281.121552 4717.09668 281.147583 42.074268 294.129089 3332.22168 295.112518 124.930687 302.096069 71.454483 314.097809 624.966492 322.080475 163.732758 328.113251 528.647339 329.122162 1683.890503 333.046173 126.572411 336.059448 172.412064 336.09668 371.022369 337.07019 37.181728 338.072754 260.057373 339.116791 75.0 347.061981 222.80629 348.059265 7422.375977 348.085419 48.502758 350.055695 1156.444214 356.143311 438.836029 360.0737 134.261734 362.073334 883.450623 363.082397 6852.385254 363.113159 177.85585 364.059479 146.71138 364.090454 11196.666992 365.078644 1227.591431 370.159149 262.903442 371.109039 169.470688 372.167816 212.825394 374.109833 495.263062 376.090729 1670.082153 388.128754 126.214134 389.111969 142.192413 390.105103 1572.593994 392.102783 298.935822 406.137024 10353.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016264116 PEPMASS=426.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161596 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C[S+]([O-])c2ncccc2C(=O)Nc2cc(C)ncc2C)c(OC)c1 INCHI=InChI=1S/C22H23N3O4S/c1-14-12-24-15(2)10-19(14)25-21(26)18-6-5-9-23-22(18)30(27)13-16-7-8-17(28-3)11-20(16)29-4/h5-12H,13H2,1-4H3,(H,24,25,26) INCHIAUX=MVODDUOXHPTYIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264116 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264116 SCANS=173 77.043701 126.514236 80.052223 104.354027 91.055992 933.553772 106.042786 110.249626 106.06514 85.108917 107.061897 174.621048 107.073067 716.008362 121.064484 6225.94043 121.076012 2405.286865 122.059311 90.322235 149.070557 408.485718 151.074677 8127.17334 151.08783 140.388824 152.986023 106.303329 226.098358 96.838882 258.06955 8788.904297 259.51767 40.41074 END IONS BEGIN IONS TITLE=CCMSLIB00016264117 PEPMASS=407.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate [CCS=210.669]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1 INCHI=InChI=1S/C22H38N4O3/c1-16(2)29-21(28)24-14-10-22(3,11-15-24)25-12-8-17(9-13-25)26-19-7-5-4-6-18(19)23-20(26)27/h16-19H,4-15H2,1-3H3,(H,23,27) INCHIAUX=ZXKUTOMRBVXFKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264117 SCANS=174 39.037807 177.121002 42.046722 1380.810913 43.066803 334.269043 44.061401 95.165924 55.062103 2638.77832 56.057034 9679.861328 67.058922 695.156616 69.074287 1951.084106 74.027351 6257.126465 81.072632 2288.576904 82.067734 1111.353516 84.083145 24763.349609 98.097504 18456.814453 100.040062 322.811493 141.101929 4000.459961 142.085861 25205.236328 142.901703 30.735418 167.117783 244.533508 179.11528 321.686035 193.133774 1024.78894 207.149261 661.703491 224.120453 113.192856 224.175552 30174.494141 224.196945 43.672623 225.051971 38.089725 226.110031 14.067263 236.175644 4197.691895 267.209259 82.636757 407.300659 5319.417969 407.665314 19.201786 408.323914 164.251053 END IONS BEGIN IONS TITLE=CCMSLIB00016264118 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sivifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H INCHIAUX=YOQPCWIXYUNEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264118 SCANS=175 37.022369 99.140137 38.029911 79.783669 39.037159 423.484375 65.03231 46.521095 65.043816 17739.744141 65.051575 134.749817 65.612808 16.923809 93.034912 6648.846191 93.046013 75.356468 94.041962 152.838837 111.043983 589.806824 120.044525 383.023163 121.026314 168.220383 121.039314 1449.659302 139.054184 371.152374 156.078262 140.058487 166.06456 338.817657 167.049759 76.201355 184.076385 347.89209 194.062424 77.923805 196.075058 353.443909 212.07048 32310.419922 212.088409 335.376923 212.871338 17.57007 END IONS BEGIN IONS TITLE=CCMSLIB00016264119 PEPMASS=446.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SULAMSEROD [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NCCN1CCC(CCC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1 INCHI=InChI=1S/C19H28ClN3O5S/c1-29(25,26)22-6-9-23-7-4-13(5-8-23)2-3-16(24)14-12-15(20)17(21)19-18(14)27-10-11-28-19/h12-13,22H,2-11,21H2,1H3 INCHIAUX=NBUGBCTWXCXBQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264119 SCANS=176 42.045498 79.241379 44.061131 1715.647217 56.056011 147.323074 58.072346 583.465759 67.059204 500.132111 70.069061 108.075859 73.079956 378.442963 77.041992 131.543228 79.05722 269.20636 80.052032 219.934753 81.072144 639.200562 82.06794 518.33844 84.083649 129.402115 91.056099 136.066849 93.056374 76.216972 93.072273 318.514587 94.067108 285.880096 95.086617 559.167114 96.081978 672.674377 97.06633 66.684349 105.069977 159.641907 106.065521 288.239777 108.080971 735.486755 109.064499 105.945358 119.085541 96.326263 120.080673 239.657303 122.027092 3936.891846 122.039619 50.194164 122.096458 1346.801636 123.09124 229.615906 124.111153 153.051453 133.04187 99.42334 135.104568 184.649338 138.091095 292.141113 138.114212 155.045624 139.052704 140.67215 140.106628 270.927338 142.004486 243.792038 144.002808 160.035019 151.053497 1369.392334 155.984344 252.477982 156.019897 200.837662 164.131363 104.663132 165.067978 1927.571045 166.124268 324.740509 177.068466 118.566048 177.078934 192.707169 185.032883 54.740585 186.029419 410.516602 189.077591 196.828644 198.031525 3091.47998 200.030273 358.240753 203.082535 645.490234 212.010727 650.803589 212.047226 1157.275879 214.009384 106.499207 214.040298 196.162338 217.10022 637.047913 224.049805 138.575058 228.099319 122.705566 229.100647 878.671082 229.110458 444.836365 243.116577 1683.705322 254.115906 219.687668 261.125671 1806.715332 264.076324 274.253571 266.0755 127.636269 269.129913 73.42334 290.093048 75.566048 290.10498 124.60849 294.088409 76.694962 307.123993 172.6745 308.105164 128.511414 310.107117 64.869499 337.132629 251.232361 349.154053 270.377716 351.146637 1183.33728 352.139313 58.717773 370.165741 79.793633 392.163635 1315.072876 400.107513 62.32626 402.128418 196.012207 418.118439 136.349075 428.140656 12327.703125 430.135651 3040.064453 430.320099 22.065252 446.150879 5320.301758 END IONS BEGIN IONS TITLE=CCMSLIB00016264120 PEPMASS=381.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=195055-03-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 INCHI=InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3 INCHIAUX=ANNRUWYFVIGKHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264120 SCANS=177 42.046909 133.189148 67.033508 29.958363 83.063622 91.568359 108.058052 41.634731 126.12854 27.532413 198.103378 43.016876 218.154251 12.475721 239.12706 68.793945 254.143906 31.408653 254.155457 31.481768 269.161255 30.567097 294.178497 41.491386 295.160095 22.804562 296.169067 37.146328 296.187317 32.39254 297.193237 67.070091 298.181396 38.411961 298.200989 289.413147 309.182526 189.421448 309.19162 23.134235 309.198212 68.848984 313.232208 43.032082 313.239929 45.853348 323.197052 127.039276 324.206268 137.050812 324.215088 49.333904 324.220276 17.368822 337.217529 70.978157 337.225861 86.645912 339.221924 97.285881 339.22821 892.375061 339.24176 94.330528 340.246246 104.283119 340.250427 682.424377 364.249756 131.145859 366.252045 177.338196 381.275635 1916.137085 381.300415 13.357136 END IONS BEGIN IONS TITLE=CCMSLIB00016264121 PEPMASS=558.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ceritinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1 INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264121 SCANS=178 42.046364 48.777531 55.06147 178.189011 56.05711 498.78891 67.058647 102.608543 83.07415 19.053467 84.082977 1030.038208 84.090218 35.749008 105.070114 34.662716 123.080261 29.301781 148.022675 24.041267 191.02533 64.111237 208.994904 38.751812 239.126755 16.093138 327.098633 32.076279 353.114136 23.758783 373.04895 61.345459 386.144775 24.831779 392.161499 11.624409 392.169098 33.141258 401.089752 16.895102 402.137634 101.168106 402.149719 48.966515 403.136902 25.24449 409.162354 54.050285 409.173584 40.694527 433.110229 1184.472412 433.138306 23.04476 435.106079 516.7948 438.121368 66.222771 443.130676 34.004559 444.186432 38.426392 456.125153 115.843681 458.132721 34.826778 459.123108 43.114601 475.139923 40.148964 475.157288 518.821411 476.154877 77.866257 477.152039 231.418839 479.152771 22.007502 516.182678 1805.40564 516.208435 46.048237 516.212891 16.647528 517.171692 45.456173 558.230957 856.656555 559.225708 23.174686 560.229797 267.109772 END IONS BEGIN IONS TITLE=CCMSLIB00016264122 PEPMASS=377.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Entinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264122 SCANS=179 92.049011 329.252747 104.049232 144.469604 105.056198 512.406921 110.059723 169.253998 149.047455 1203.864502 177.040314 757.710938 269.091095 787.642456 359.149811 171.03009 END IONS BEGIN IONS TITLE=CCMSLIB00016264123 PEPMASS=273.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=75611-78-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2)C1O INCHI=InChI=1S/C16H20N2O2/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3 INCHIAUX=UCEHSLHTSICLRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264123 SCANS=180 41.039581 180.179886 43.018124 3634.916992 43.028194 60.641651 53.001751 128.917191 55.054672 84.974731 59.049091 7068.048828 72.080757 20138.539062 72.091202 70.638824 72.752754 19.771969 72.807976 26.485596 72.861977 15.145905 77.038422 1127.163452 78.033264 129.476624 79.054527 578.25415 80.050179 113.702019 89.037926 373.449005 94.064774 89.639076 103.054298 277.931458 104.049232 1618.830933 105.069824 815.082825 115.054214 506.32782 115.063095 74.498558 116.04892 940.401794 117.032158 147.50206 117.060913 104.042671 130.06665 64.970192 131.0746 119.011932 132.044281 3974.243164 132.062607 88.833549 133.065201 97.36483 144.044632 2294.328125 144.060425 48.399204 156.044998 70.134186 157.043442 103.359497 160.056931 29.499268 160.075836 15016.444336 160.096588 68.178947 178.085007 60.341087 184.075073 240.094391 202.086456 121.93512 END IONS BEGIN IONS TITLE=CCMSLIB00016264124 PEPMASS=374.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=329016-45-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNCCOc1c(F)cc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1 INCHI=InChI=1S/C20H24FN3O3/c1-2-8-22-9-10-27-18-7-6-13(11-15(18)21)24-20(26)14-12-23-16-4-3-5-17(25)19(14)16/h6-7,11-12,22-23H,2-5,8-10H2,1H3,(H,24,26) INCHIAUX=YZHJISPIBWKWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264124 SCANS=181 39.023659 126.366592 41.03883 364.257111 43.054279 390.748444 44.049759 5065.549805 44.055386 97.483696 58.065144 987.137939 60.080902 146.142471 72.080948 2463.769531 77.039116 742.549561 78.033073 159.95192 79.041946 137.684097 79.05439 721.073975 79.059364 150.268524 80.046982 55.29937 86.096298 9511.120117 86.107224 182.460144 86.996803 29.018627 89.038445 94.829056 91.051918 93.429665 92.049965 198.028152 106.028564 1378.361694 106.065086 1788.677246 107.049469 362.911652 108.044724 111.038681 111.046669 103.92955 116.049339 81.753471 117.057365 119.355721 120.043839 440.603943 122.060089 132.733536 126.03479 356.296997 132.043472 70.997726 134.023117 77.194901 134.059677 2332.997803 134.188248 17.706539 154.066269 714.054871 154.083298 22.679195 162.04422 82.605179 162.055099 50215.882812 162.070877 334.877502 162.423386 13.805295 162.697586 13.886013 162.955978 17.216873 162.996292 40.584816 163.383438 31.137562 163.423447 14.403082 180.064606 2252.80542 193.132675 329.109589 213.139771 9344.068359 213.160995 41.986641 214.085663 66.265419 214.157349 37.863213 271.087555 4495.870605 272.08429 50.593155 END IONS BEGIN IONS TITLE=CCMSLIB00016264125 PEPMASS=356.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Moperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3 INCHIAUX=AGAHNABIDCTLHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264125 SCANS=182 51.02301 74.620377 56.049511 103.728195 69.032379 30.340664 74.014267 125.38662 75.02343 259.885773 82.065048 116.301437 95.028954 3475.437256 95.036598 35.721684 105.07032 153.891861 109.044281 312.031158 113.039536 902.09375 115.05571 121.548683 117.068665 345.75946 122.863861 36.320007 122.936615 56.582569 122.956955 19.626242 123.016876 58.608929 123.024086 56575.824219 123.036789 2042.668945 123.128731 37.812408 123.345741 71.209587 123.352776 29.511408 123.38401 10.786234 123.445671 13.949479 123.623764 18.594385 123.709274 25.704103 123.792 24.227648 123.819946 12.235923 123.865707 13.43321 123.882294 19.864063 123.895355 12.283258 124.005157 14.00043 124.116074 17.694708 124.23381 13.377373 124.2948 20.946529 124.361557 11.168662 124.39444 18.206161 125.027306 101.459305 127.053581 27.804516 131.085388 60.939034 135.059174 38.048286 145.101349 129.679077 146.053589 43.932377 147.060532 120.664444 163.053879 157.7733 165.007568 57.23637 165.052765 17.170429 165.070923 22632.927734 165.087006 48.055161 165.443756 21.769695 165.699402 13.978023 165.816803 18.687481 165.926941 24.713251 166.05687 43.226799 166.083664 73.404343 166.185562 16.998028 166.355515 12.537783 174.127716 303.100433 176.086899 54.29052 194.096466 168.567551 195.102371 65.834457 206.097687 784.968506 207.106476 69.678024 338.191223 2010.750244 338.203796 320.321747 339.185638 14.351757 356.202148 1440.669556 END IONS BEGIN IONS TITLE=CCMSLIB00016264126 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apabetalone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(c(OC)c1)c(=O)[nH]c(-c1cc(C)c(OCCO)c(C)c1)n2 INCHI=InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) INCHIAUX=NETXMUIMUZJUTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264126 SCANS=183 92.048218 42.845306 95.0103 53.894596 107.036354 152.034744 109.052895 60.124809 121.06649 80.419144 122.023399 260.930328 135.032501 90.40049 138.031433 505.522491 148.077271 270.23584 149.059433 134.521667 164.033218 40.930244 165.04213 1355.89917 180.066467 244.050217 279.112701 46.632107 282.098389 85.347176 283.107605 159.344009 283.114624 43.098927 297.112152 50.486908 297.123199 128.712021 298.129669 263.700836 311.102448 309.412323 312.109955 858.289673 325.118713 73.31646 326.126892 4137.515625 327.113312 29.565248 327.133698 4968.493164 357.138519 50.299911 371.159882 4254.304199 372.110809 27.7563 END IONS BEGIN IONS TITLE=CCMSLIB00016264127 PEPMASS=398.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Octaverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC INCHI=InChI=1S/C23H27NO5/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22/h9-14H,6-8H2,1-5H3 INCHIAUX=NGIFHAUKQGDVSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264127 SCANS=184 189.073395 42.050415 194.095459 14.362766 198.091995 22.692026 207.067245 17.60807 208.072632 32.022839 223.089783 21.576082 224.068695 123.003777 226.088028 64.678719 236.070831 27.939814 238.086105 73.703812 240.101593 44.876972 253.073334 244.152924 253.108597 44.84351 256.095764 27.698116 266.082428 72.140045 268.096924 88.588837 279.125641 161.887817 281.104187 202.563766 282.07547 104.980499 284.092896 78.037201 288.101044 21.960344 295.118805 21.026295 296.128967 38.848309 297.099304 829.74939 298.095551 29.747202 305.145111 35.071823 306.111633 36.750191 307.083221 20.319437 307.119293 80.420219 308.128143 220.689774 308.133453 15.140055 310.107544 742.523315 310.119415 29.277134 311.080627 26.980766 312.087036 139.519531 313.092407 475.776306 320.128998 34.833786 322.107727 98.813232 323.150635 32.067276 324.119171 402.914093 325.130585 1720.485596 326.101837 2027.013794 326.111053 166.670105 326.124542 86.046844 327.099762 57.051102 327.417328 14.993695 334.143402 116.171562 336.123596 1684.614624 337.120605 63.357273 337.132355 17.86869 339.107483 63.470837 339.143982 37.617065 340.117798 2098.889648 342.135193 131.573151 350.138947 381.924591 351.151062 272.13504 354.133698 9121.563477 354.153656 119.546715 354.17334 28.118612 368.149261 388.161987 369.159149 32.473839 370.164398 2017.992798 370.187775 24.9779 382.154694 41.909531 382.167725 169.728989 383.168518 236.494705 398.145996 24.118328 398.172363 45.240772 398.196533 8676.958984 398.218658 104.110756 398.237579 25.62413 END IONS BEGIN IONS TITLE=CCMSLIB00016264128 PEPMASS=319.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirtenidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCN=c1ccn(CCCCCCCC)cc1 INCHI=InChI=1S/C21H38N2/c1-3-5-7-9-11-13-17-22-21-15-19-23(20-16-21)18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18H2,1-2H3 INCHIAUX=RGTPDNXJDCPXAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264128 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264128 SCANS=185 39.023178 376.276154 41.038898 1097.665649 43.054531 573.837158 43.059845 111.232819 55.054184 265.081116 57.069885 989.455505 68.049324 255.754791 71.084839 277.042725 78.033211 630.34552 79.041603 1999.652832 93.057297 176.577713 94.052292 1032.964722 95.060432 19905.048828 106.065926 392.639618 107.060051 2352.62915 107.072884 148.07431 108.067947 2416.51709 108.081314 76.502792 109.076805 95.095978 121.075783 2480.047607 135.091537 787.204346 149.107666 129.642731 163.120697 177.335602 207.185562 16184.704102 220.195221 308.908264 233.202072 384.804932 247.217834 64.630341 319.311279 39001.75 319.332825 246.370132 319.363953 25.403715 319.477356 11.201858 320.560211 27.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264129 PEPMASS=441.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BI-44847 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3 INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264129 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264129 SCANS=186 39.022923 101.155907 43.055023 260.395325 57.044785 201.059341 61.02737 63.126427 68.051033 47.019115 69.033791 128.743225 73.028572 73.28228 83.060242 210.561707 85.028168 90.130417 111.055153 26391.228516 111.068481 130.671097 111.076996 10.624397 111.361359 30.268299 111.367989 14.476296 111.773239 11.40702 111.823997 21.741697 112.051659 137.02594 112.094307 34.13834 139.055115 740.599182 153.102356 9946.291016 153.117432 63.832813 154.097748 58.634357 237.10466 243.0681 279.150055 10465.696289 279.175385 11.770071 END IONS BEGIN IONS TITLE=CCMSLIB00016264130 PEPMASS=463.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BI-44847 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3 INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264130 SCANS=187 301.134155 485.266968 301.141785 41.015289 463.175659 39.267223 463.185425 450.106506 END IONS BEGIN IONS TITLE=CCMSLIB00016264131 PEPMASS=362.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bezafibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264131 SCANS=188 59.049397 206.326004 59.684437 12.849231 77.037964 273.484619 91.053795 354.719299 93.071068 270.48584 103.054543 453.831116 110.999573 213.475861 112.99662 55.656796 120.056206 99.741814 121.065002 2354.076172 129.01062 143.401215 138.994095 3029.705322 139.007126 243.823807 140.993561 393.53125 161.093857 197.979767 316.110321 63.569687 END IONS BEGIN IONS TITLE=CCMSLIB00016264133 PEPMASS=444.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fasidotril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1 INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26) INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264133 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264133 SCANS=191 29.255075 11.0 44.050472 223.0 45.616577 114.0 59.27623 37.0 65.038078 175.0 90.054092 338.0 91.053802 26153.0 91.069862 35.0 91.673386 26.0 91.685417 11.0 91.786209 29.0 91.942764 26.0 92.239685 15.0 93.719307 92.0 93.958176 26.0 98.059196 70.0 99.816696 32.0 103.054596 103.0 103.064163 86.0 103.118385 98.0 109.657471 11.0 117.066139 108.0 131.049026 486.0 135.043427 189.0 137.041321 138.0 149.060959 58.0 159.042389 151.0 161.060699 603.0 161.075089 89.0 161.15683 11.0 162.537506 48.0 165.072266 70.0 167.082962 190.0 173.060638 76.0 178.06749 119.0 179.083313 160.0 187.058182 118.0 189.054718 1254.0 195.080856 165.0 201.055298 620.0 206.071182 105.0 214.488449 11.0 223.042053 619.236816 226.092499 198.0 235.036728 106.0 235.045471 541.0 235.077667 185.0 237.092697 65.0 249.053574 83.0 249.093231 70.0 251.109573 180.0 279.102478 1382.0 281.047272 88.0 281.131531 12.0 295.072937 74.0 295.086426 97.0 313.090149 1317.373779 315.877441 27.0 370.148499 96.0 384.123352 116.0 385.130585 65.0 820.825623 11.0 1042.9823 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264134 PEPMASS=549.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Belfosdil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3 INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264134 SCANS=192 69.070076 3062.819824 133.041855 304.410736 149.036636 1633.478882 151.05188 17538.025391 169.064484 55.720882 194.998703 243.060471 213.007431 5843.769531 231.018341 24577.148438 231.240555 20.8962 232.134644 39.688602 233.928024 10.824683 263.178192 85.256645 287.080536 6458.873535 287.098297 203.077225 307.049103 874.864929 325.06131 2522.777832 343.142914 2162.598389 343.155457 207.405716 361.1521 70.762978 381.123138 1952.776978 399.206238 872.094604 437.185608 998.72229 455.269135 282.468323 494.249268 199.541473 END IONS BEGIN IONS TITLE=CCMSLIB00016264135 PEPMASS=571.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Belfosdil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3 INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264135 SCANS=193 24.869534 99.0 27.557653 11.0 45.042393 122.0 69.070229 129.0 81.031532 109.0 85.101578 244.0 89.059784 362.0 103.038651 93.0 109.102272 93.0 133.084869 209.0 135.649368 12.0 151.052216 82.0 175.04982 70.0 184.935501 15.0 208.973999 138.0 212.96843 143.0 215.080002 112.0 234.990982 153.0 238.417389 11.0 256.119965 32.0 257.128876 95.0 271.143799 151.0 295.369781 11.0 309.061707 85.0 329.03067 3738.379395 329.044922 109.0 329.056305 113.0 329.090515 52.0 330.039093 163.0 330.222595 12.0 330.659424 50.0 330.787964 11.0 332.698853 51.0 337.595428 110.0 342.649872 26.0 343.150116 93.0 347.045166 68.0 357.135651 71.0 385.093842 3611.588379 387.785889 21.0 403.104156 218.0 403.350647 14.0 406.238831 56.0 421.195221 97.0 423.189575 101.0 437.186798 28.0 441.157684 587.137451 450.231232 80.0 459.169769 920.0 460.796753 11.0 515.22937 3378.504883 515.257935 221.0 515.323364 103.0 516.475586 56.0 516.639771 31.0 516.743347 24.0 516.779053 21.0 517.068298 32.0 517.161133 25.0 517.218262 71.0 518.251099 30.0 518.483521 42.0 518.583618 27.0 571.121582 37.0 571.292419 8124.748047 571.334961 55.447369 571.444458 25.0 573.0224 20.0 573.082581 39.0 573.24353 44.172413 573.307251 141.0 573.819763 28.0 574.169678 11.0 574.267578 42.0 574.361633 50.0 574.862366 15.0 575.208862 49.0 575.412292 13.0 575.52533 36.0 585.044312 12.0 712.404175 11.0 880.033691 120.0 905.477234 68.0 962.654297 11.0 1043.418579 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264136 PEPMASS=324.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DIMEFLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CN(C)C)c2c(cc1)c(=O)c(C)c(-c1ccccc1)o2 INCHI=InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3 INCHIAUX=ZXFQRFXLFWWKLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264136 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264136 SCANS=194 51.022751 1288.222412 77.038422 12116.235352 77.047775 230.836609 79.054436 1525.527588 105.033302 54079.085938 105.04538 780.289368 107.048157 369.429138 109.028419 128.73819 120.019966 432.373016 133.009933 35.202755 133.017578 112.640747 133.028137 36282.585938 134.044754 105.650589 135.045105 219.089569 162.977295 15.271653 163.007675 49.320866 163.03894 65659.695312 163.663742 11.0 163.867035 11.0 164.084244 27.504921 164.214325 27.55315 178.078049 337.816925 181.049469 529.112183 193.101486 584.664368 203.085907 96.291336 220.082458 43.008858 221.096558 1414.035278 234.068237 221.583664 248.083969 2975.818604 251.107849 1081.946899 279.10199 19169.287109 281.079315 10.213583 END IONS BEGIN IONS TITLE=CCMSLIB00016264137 PEPMASS=484.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ecastolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)Nc1cc(-c2ccno2)c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31) INCHIAUX=CGUIWXDBHIFQJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264137 SCANS=195 43.054546 48.190254 44.049534 241.584274 57.033756 55.781452 70.065437 232.783676 77.038612 126.653763 79.054291 556.550842 79.060036 13.280905 86.059929 313.134491 88.074669 142.047424 90.045845 107.991707 94.501465 42.570175 103.053329 569.332703 105.069687 3145.645752 107.049103 329.251495 109.063225 115.023788 118.041794 318.470367 120.056641 454.435028 121.064392 510.455261 131.048386 108.014114 131.07312 51.706398 133.064514 1985.957764 135.043625 1216.064575 136.083267 23.342321 149.060272 180.965317 149.071213 16.639021 149.083191 31.175566 150.067307 6523.378418 150.074814 128.68692 150.802231 21.833027 151.075409 89.811256 152.082413 81.986855 153.090149 85.393967 160.064682 95.029099 162.090744 97.418541 165.090866 18651.607422 165.100815 96.206055 165.106842 36.415459 165.676849 10.656518 167.056854 16.896963 179.09761 45.128914 180.102997 165.695602 194.117081 404.860931 215.083481 34.443218 220.131561 38.208271 227.123535 14.779049 237.924683 69.929832 238.143433 175.240036 289.110474 64.886543 289.119812 387.139984 332.152832 91.799324 332.163208 408.243103 396.187561 60.175438 484.235413 19.276152 484.244781 1841.074585 484.269348 51.926189 END IONS BEGIN IONS TITLE=CCMSLIB00016264138 PEPMASS=558.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3207 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40) INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264138 SCANS=196 67.054169 180.16008 69.067871 19.502661 81.069649 65.12645 82.065674 28.126575 84.080544 206.633301 94.065147 56.424931 96.080597 424.838562 98.095512 22.783697 105.068459 34.966713 110.095825 223.438324 121.043015 35.582382 122.095955 60.90744 123.091759 336.43161 126.093132 23.301138 127.034004 26.227333 135.092072 52.809849 136.099594 171.356064 141.052307 25.761074 142.04483 39.029575 151.033997 26.764141 153.049927 50.21521 156.061462 148.762924 168.062347 128.470856 222.108032 364.595215 222.135956 16.762032 234.109589 159.615448 251.135437 6070.039551 251.149811 43.758755 251.159973 37.7649 251.279709 13.031304 252.130432 14.721707 252.28418 15.80518 256.951385 11.546588 263.111572 26.440077 263.11734 37.317654 263.135345 6172.530273 263.156342 15.151306 264.146729 24.753454 264.152985 40.635815 279.130463 331.732819 307.113831 30.33519 307.126221 1756.026123 375.179871 77.658676 447.166748 15.684861 530.235352 105.874619 END IONS BEGIN IONS TITLE=CCMSLIB00016264139 PEPMASS=416.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=p38 MAPK-IN-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3c(F)cc(Cl)cc3)n[nH]2)CC1 INCHI=InChI=1S/C20H19ClFN5O2/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26) INCHIAUX=IGGNAIYXGIUMQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264139 SCANS=197 70.029686 63.753574 70.064407 28.758558 79.05365 80.176613 84.079948 92.629631 109.066139 29.267473 109.104408 13.003285 115.055389 60.729179 120.056694 42.22839 157.059158 21.703543 186.058212 47.406643 186.099182 111.655312 186.105988 93.891991 225.953186 33.925861 285.056763 41.807003 286.06073 53.079365 287.068237 20.800291 287.072418 17.508005 289.048309 27.579813 297.064209 29.015305 301.066193 199.479568 305.068817 36.982643 312.058197 80.836769 314.086212 608.651917 316.082886 196.449112 321.087769 33.298767 322.094055 50.009098 323.082855 23.154688 324.069885 81.142746 326.064789 18.078779 327.081055 322.68692 328.066223 42.561638 329.088593 66.0961 329.097107 676.783569 331.112366 40.095413 339.080994 42.241459 339.125305 29.248367 341.096893 2019.833008 342.096069 91.004974 343.108429 21.984526 356.107819 98.590393 358.123932 546.949829 368.111206 52.388706 370.123901 90.90995 372.088013 45.644115 372.095062 127.709763 396.124329 85.993378 398.119873 408.416656 399.126434 35.22929 416.128632 1761.946289 416.147552 35.956562 END IONS BEGIN IONS TITLE=CCMSLIB00016264140 PEPMASS=319.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=phenolphthalein [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12 INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264140 SCANS=198 77.0382 318.651398 105.033691 315.598389 107.906235 10.512396 111.043312 31.622118 115.054962 314.925323 121.028526 83.558357 121.039062 45.357357 121.100456 26.661825 141.07016 715.702332 151.05278 33.021755 151.055756 36.075523 152.061539 183.417358 153.072769 60.222149 154.566345 12.691844 168.056107 28.711184 169.064713 130.351883 197.059738 480.128052 225.054703 2480.596191 226.077179 25.179495 257.226257 22.267307 284.079468 25.055756 END IONS BEGIN IONS TITLE=CCMSLIB00016264141 PEPMASS=392.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MOLI001571 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1 INCHI=InChI=1S/C23H18ClNO3/c1-28-18-8-5-14(6-9-18)11-15-3-2-4-16(12-15)21-22(26)19-10-7-17(24)13-20(19)25-23(21)27/h2-10,12-13H,11H2,1H3,(H2,25,26,27) INCHIAUX=ITPRBCDKYPSWNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264141 SCANS=199 77.03833 2088.767334 91.053925 1584.734131 93.070229 166.804474 95.051094 142.37384 103.054253 799.778381 121.064545 20497.035156 121.077507 54.960445 131.048843 557.578796 179.987366 76.535568 192.078613 79.770653 193.090714 404.678009 204.080353 197.223602 213.044281 96.858376 220.075363 390.515472 221.082748 509.526215 228.05896 232.70813 238.041275 531.309509 256.052307 831.456604 258.050598 166.900803 266.039551 278.158844 284.036499 151.235092 284.047424 11163.855469 284.066772 107.350075 392.105377 918.031006 END IONS BEGIN IONS TITLE=CCMSLIB00016264142 PEPMASS=374.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2 INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264142 SCANS=200 54.034962 324.658173 56.013103 859.366638 59.028652 171.257004 66.032913 66.152817 71.029114 167.245804 78.033287 594.634277 78.042274 35.474281 81.007759 99.920418 87.024025 69.594536 88.018433 451.168793 93.044815 59.180305 97.045296 165.020782 98.039314 634.855652 99.034729 118.726196 100.018776 354.284729 109.044449 7604.774414 109.051811 192.267365 114.035667 47.348602 116.049202 804.536194 122.039421 663.777588 122.048584 72.648232 135.048096 321.88324 136.055298 4693.842773 136.071594 160.534027 141.045395 2334.918701 142.075867 19.819546 165.065598 57.323685 166.07402 97.893341 175.053986 175.483185 183.059509 548.666199 194.052948 137.36908 195.05986 926.328186 203.066147 1454.546753 212.086929 259.838593 214.058395 557.475464 215.065994 2520.870605 221.088776 744.907227 232.092941 24350.248047 232.11319 79.27961 234.247269 14.397608 END IONS BEGIN IONS TITLE=CCMSLIB00016264143 PEPMASS=384.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bezafibrate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24) INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264143 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264143 SCANS=201 95.086136 60.614922 99.044113 59.230114 298.059784 206.211945 END IONS BEGIN IONS TITLE=CCMSLIB00016264144 PEPMASS=492.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2881835 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1 INCHI=InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36) INCHIAUX=FHRWHNJJQGSCQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264144 SCANS=202 56.049278 604.866211 78.046135 186.731293 91.05468 409.812073 93.068474 103.725189 103.053276 315.479584 104.061523 3082.54541 107.049278 32.940495 115.054291 195.130554 121.065018 989.481628 127.055145 59.936657 128.061859 204.311874 131.050644 109.574226 131.084717 1049.907104 133.065033 108.345757 141.070908 59.431759 143.086746 296.634827 145.066025 235.906265 155.084564 260.889252 157.064407 188.495193 167.088333 78.517021 175.071182 84.445496 184.113159 446.195435 187.074173 71.070656 195.082184 128.094589 196.087494 154.037354 203.069382 184.014893 205.095703 47.894371 207.118851 48.832798 225.0923 50.40601 234.105392 127.440331 246.103867 69.749016 247.112213 753.829285 261.128632 96.402184 265.12085 362.419373 267.099884 143.288208 279.139984 66.627281 288.173676 349.717255 307.130219 96.106239 308.134827 233.863281 492.236206 109.717644 492.255676 870.686768 END IONS BEGIN IONS TITLE=CCMSLIB00016264145 PEPMASS=489.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PREDNICARBATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3 INCHIAUX=FNPXMHRZILFCKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264145 SCANS=203 57.033443 7798.993652 77.037712 102.247147 81.070107 404.616272 91.053391 276.251038 93.070488 633.967102 95.08532 182.424149 97.064194 205.853363 105.069504 587.914368 107.085297 489.427673 115.038208 658.726379 117.070274 467.73645 119.085403 663.841553 121.064194 3225.485352 121.076332 70.836906 129.069931 116.092819 131.08461 188.126373 131.0914 99.042236 132.057831 168.083374 135.07962 682.556946 139.073669 205.653488 143.08403 218.94136 145.064789 381.327332 145.099533 281.992889 147.080017 3123.062256 151.074036 211.8927 157.100143 327.234222 159.078125 98.259766 160.084457 242.36853 165.090546 113.216721 171.080276 1679.981689 171.11792 105.379211 173.095901 1250.75354 183.091705 96.815453 186.101486 71.07 194.10881 55.471458 197.095779 293.275818 199.113251 145.232574 205.105316 96.041283 208.088516 87.398422 209.092316 107.647652 210.101212 134.906052 211.112701 132.702133 221.096359 85.936874 223.112488 1281.81311 226.13443 75.952309 231.078445 72.310349 236.116226 116.319649 237.128769 213.582504 247.112259 147.636215 247.149643 144.350159 248.119812 165.059326 251.143448 447.044189 259.111328 126.088364 260.118347 239.182404 263.146393 277.82077 265.157501 1160.366333 266.16629 1257.258545 274.13446 320.316437 276.152496 112.273994 279.134521 108.898361 279.177063 271.908875 289.157806 1444.067261 292.149048 122.898026 305.152496 94.361839 307.167206 848.131653 325.181915 325.132172 END IONS BEGIN IONS TITLE=CCMSLIB00016264146 PEPMASS=382.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AT7519 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1 INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24) INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264146 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264146 SCANS=204 42.033405 993.593811 45.451645 14.724864 52.017796 285.310699 53.037945 38.161026 55.05349 7860.415039 55.062382 32.00449 56.048714 6814.84082 57.068829 217.372406 65.036758 114.622391 67.053558 763.776978 70.063965 103.520393 80.012398 227.039749 82.064026 546.866516 84.080208 14776.509766 84.090225 179.952484 85.003464 16.813107 85.078308 66.539017 93.008331 149.378372 101.106155 645.993591 108.981636 99.664474 110.03524 433.999146 120.019203 176.904343 135.999832 55.254372 136.013672 12109.930664 136.025452 20.926037 136.031082 120.679817 136.970459 15.800945 137.008224 39.140995 139.061142 38.256042 144.959961 546.427246 146.957321 61.555492 154.023392 290.194336 162.970474 82.263718 171.970383 117.618507 172.955765 9539.912109 172.965881 385.586639 174.28096 11.784578 174.952789 1826.719727 174.965027 127.920502 176.012497 43.412346 183.970139 74.474754 193.106659 50.888935 256.027374 64.37648 265.986908 217.153305 267.98175 80.841133 273.054077 79.653831 280.998688 531.320251 281.982849 8877.000977 281.997498 102.138451 282.974945 20.996662 282.991577 70.699684 283.013245 144.530243 283.98053 2488.417969 299.012115 124.917984 309.032227 89.299019 347.047058 103.805229 364.072601 891.359192 366.068634 302.240845 382.082397 653.497803 384.083405 219.853928 END IONS BEGIN IONS TITLE=CCMSLIB00016264147 PEPMASS=284.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=levallorphan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCC23CCCCC2C1Cc1c3cc(O)cc1 INCHI=InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2 INCHIAUX=OZYUPQUCAUTOBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264147 SCANS=205 39.021969 349.417389 41.038059 1367.098877 44.049908 85.596733 45.05743 309.788025 53.040398 114.017235 53.739613 53.827705 55.017262 437.88266 55.053593 912.189087 56.048618 159.11145 65.03801 138.419815 67.053474 1157.593872 68.047684 119.400642 69.069336 679.506042 70.064262 3990.906738 77.037575 349.889099 79.053703 1328.810181 81.069054 1269.786865 91.053276 1322.96106 95.08477 761.18457 96.333389 15.137181 103.052414 271.984772 105.069191 3130.088623 106.062683 128.110626 107.048599 3995.394775 115.052902 619.992371 117.069557 1226.965576 119.084335 423.335205 121.064476 1151.004883 127.053947 1303.245728 128.081741 33.166992 129.069107 2850.434814 131.047562 1465.832153 131.084213 337.513489 133.05722 67.401161 133.064301 15660.81543 133.083084 80.535118 134.266312 15.248457 136.111633 946.390381 141.07019 585.38208 144.055786 890.350098 145.064606 8492.898438 146.05957 1013.536316 147.080719 909.456848 153.06813 199.599518 155.060135 368.77597 155.083054 80.048729 157.064377 28083.097656 157.078201 172.753128 157.091476 34.886047 159.080322 4234.165039 160.075165 260.321167 165.073792 118.084908 166.077942 264.823395 169.076157 93.752373 169.100403 74.713051 170.074554 104.177223 171.080826 521.073669 171.117615 1043.690918 172.075821 123.208725 173.095978 289.934143 175.098389 76.356262 182.072174 58.715984 185.096634 1249.221802 198.105591 288.840088 199.112732 19790.830078 199.128937 135.014297 199.137344 11.677064 199.855103 19.282619 200.106232 77.642723 200.153641 10.372342 201.112549 34.77631 201.128052 12107.488281 201.140411 100.816559 201.148621 22.681664 201.271194 12.540304 214.122223 115.472725 227.142853 687.291931 242.154144 2743.281494 284.200989 37650.734375 284.221985 272.710022 286.220947 19.230408 286.447205 13.816346 END IONS BEGIN IONS TITLE=CCMSLIB00016264148 PEPMASS=536.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-688521 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(c1ncc(C(=O)O)cc1)CC2c1ccc(C#N)cc1 INCHI=InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35) INCHIAUX=LILGMDXLRPEBNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264148 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264148 SCANS=206 54.033493 266.794159 56.048615 997.855225 68.04866 1325.394653 78.033646 623.449219 93.043053 45.89991 101.038109 161.451599 103.053398 1161.700684 105.044533 72.395988 106.026443 170.753113 107.060654 269.536194 111.056969 118.757523 116.049042 1464.526855 117.044044 403.795258 117.067184 41.318142 119.059761 422.973206 120.042114 99.461624 122.022881 1624.553711 124.038704 299.222412 128.048599 597.543823 129.056503 92.319237 130.064209 2699.555908 133.039429 687.813354 138.042175 90.428261 139.050339 898.775085 140.033157 773.307922 143.059937 332.497162 145.077057 54.616226 147.077301 93.988876 149.035324 263.791992 151.049408 14355.602539 151.062027 87.220238 155.065765 217.804184 159.971481 149.011124 162.04277 156.253601 163.04982 1134.16333 165.029846 140.208023 165.066345 883.691589 168.068924 297.318146 171.09166 393.484955 171.965958 94.263626 171.972885 176.320328 177.051758 278.426727 183.091171 247.140198 187.968903 117.592888 191.069275 315.909943 192.076889 4325.541016 192.090149 144.229172 220.068222 480.549927 237.070251 108.209114 248.083984 188.651291 266.091797 1684.205322 268.991669 95.285873 271.001617 518.159363 273.000977 171.075668 276.077942 131.713043 278.092438 621.404175 290.094543 324.889893 292.107452 169.880951 300.078796 44.230267 316.0755 149.473831 318.087708 973.531616 321.134857 402.691895 331.118774 320.934357 345.099396 458.642456 363.003662 90.121239 370.052399 357.783051 380.035095 7379.541504 380.055878 155.921066 382.032837 2575.561035 389.010834 91.0 402.028748 418.947662 404.018188 130.056702 407.030884 3404.092773 409.028015 1358.021973 411.025299 111.679443 461.058777 944.667786 463.054413 383.878662 477.036072 72.835365 494.096008 91.560623 507.081726 109.154602 518.080505 3298.993896 520.075378 1665.658081 536.068726 333.403351 536.089417 18367.589844 536.120178 159.416 538.087158 8413.224609 538.286316 38.407108 538.806519 11.813127 539.072266 147.43045 542.184143 25.981222 END IONS BEGIN IONS TITLE=CCMSLIB00016264149 PEPMASS=555.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9959714 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cccc(-c2nc(N3CCC(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)CC3)no2)c1 INCHI=InChI=1S/C27H24Cl2N4O5/c28-20-5-2-6-21(29)22(20)23-19(24(37-31-23)15-7-8-15)14-36-18-9-11-33(12-10-18)27-30-25(38-32-27)16-3-1-4-17(13-16)26(34)35/h1-6,13,15,18H,7-12,14H2,(H,34,35) INCHIAUX=POKKSEKKXKAASQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264149 SCANS=207 38.014645 140.012009 39.022434 990.532776 39.0261 121.084602 41.038246 2021.121704 41.048458 61.406448 42.80249 45.902359 53.040642 73.196655 55.017483 146.838058 55.053211 354.144806 65.036987 121.194267 67.052917 416.505402 69.032761 21905.291016 69.04258 172.070267 69.515862 18.745611 69.527 17.065517 69.56002 15.462605 69.572334 26.328669 69.965439 14.687381 70.431686 30.939388 77.038017 50.644028 95.048462 484.223633 95.084885 67.17981 141.058289 81.279999 149.022919 346.796722 167.071777 48.736191 168.081131 357.327606 171.973038 283.568939 173.969482 192.230896 177.033768 141.749146 178.024292 38.062782 190.023605 73.454559 195.069077 94.058205 197.986816 2930.408447 198.007523 58.068035 199.984421 1871.151123 202.042404 192.215652 202.663208 27.347746 203.047394 90.485939 203.05307 224.284409 204.037354 58.048294 205.04837 78.361908 211.968033 136.972931 212.003143 10802.763672 212.025024 13.144785 213.01712 89.534828 213.029129 24.618811 213.999893 8125.845703 214.010162 125.610725 214.898407 17.438118 224.003143 438.375458 226.00087 70.020943 230.036591 206.314453 231.04512 1664.701782 233.038666 375.229553 238.018555 855.413635 240.01532 476.920105 244.070297 39.77639 246.087631 70.018341 266.013245 5913.467773 266.024078 42.142498 268.011017 4392.766113 268.029419 61.876488 269.002411 47.426529 270.085266 52.431141 272.103424 11.179343 288.100128 69.759499 END IONS BEGIN IONS TITLE=CCMSLIB00016264151 PEPMASS=537.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KGA-2727 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1 INCHI=InChI=1S/C26H40N4O8/c1-14(2)21-18(25(30-29-21)38-26-24(35)23(34)22(33)19(13-31)37-26)12-16-5-6-17(11-15(16)3)36-10-4-8-28-9-7-20(27)32/h5-6,11,14,19,22-24,26,28,31,33-35H,4,7-10,12-13H2,1-3H3,(H2,27,32)(H,29,30) INCHIAUX=MDBARDSTXONTFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264151 SCANS=209 42.03249 122.662132 44.048954 8872.388672 44.74086 20.454145 55.016823 99.498901 57.033562 97.637558 58.06456 144.935059 60.043427 328.740234 70.064285 1927.621826 84.043503 646.357788 85.026634 171.731461 86.058647 275.483124 97.039131 191.874939 112.074234 498.433136 124.062019 760.576965 129.101608 2818.610596 139.085999 28621.898438 139.099609 138.671783 139.110962 18.476524 149.096222 98.944267 166.124283 247.212662 178.123077 6582.390137 181.097015 84.863533 190.122116 168.400177 220.135284 374.778412 229.117935 185.136459 237.159943 6110.679688 237.177048 112.796402 249.159012 185.780609 273.159241 5705.089355 316.201843 9720.839844 358.215179 123.41378 375.208618 66.727074 375.238983 17187.402344 375.258972 85.585274 375.320526 79.091705 461.249237 70.138657 END IONS BEGIN IONS TITLE=CCMSLIB00016264152 PEPMASS=443.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=170568-47-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(C(=O)c2cc3c(C(=O)OC(C)(C)C)ncn3c3c2cc(Cl)cc3)CC(C)N1 INCHI=InChI=1S/C23H27ClN4O3/c1-13-10-27(11-14(2)26-13)21(29)17-9-19-20(22(30)31-23(3,4)5)25-12-28(19)18-7-6-15(24)8-16(17)18/h6-9,12-14,26H,10-11H2,1-5H3 INCHIAUX=JOJRKTAQXYPHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264152 SCANS=210 57.069466 202.095825 58.064854 248.570999 70.0644 647.937988 72.079605 111.956497 83.059731 71.774124 84.080574 420.94281 97.075294 603.162537 110.082901 1421.951172 112.098694 1545.397095 174.010178 2462.377441 175.008026 119.449341 201.021378 1966.660522 201.033035 104.272087 203.019119 398.309265 228.012939 127.584709 229.016693 9434.232422 229.035843 116.698586 246.040695 32.026463 257.01181 2291.916992 273.006897 4171.037109 275.00174 551.582092 286.076569 84.371414 311.043549 63.877209 312.054047 137.756317 343.133575 1222.916626 369.11145 18354.664062 387.119843 752.214661 END IONS BEGIN IONS TITLE=CCMSLIB00016264153 PEPMASS=416.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LORZAFONE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1 INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24) INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264153 SCANS=211 21.686464 11.0 29.106674 11.0 29.341013 11.0 34.453362 12.0 57.448273 11.0 73.734016 11.0 84.041702 108.0 85.065643 97.0 90.088959 114.0 91.056053 93.0 105.06823 142.0 109.06472 208.0 109.100822 218.0 113.023041 82.0 113.096527 89.0 115.052467 93.0 121.098656 95.0 123.041039 201.0 123.918297 11.0 133.066055 75.0 137.635834 11.0 139.076813 98.0 150.057953 118.0 153.089874 99.0 168.900558 11.0 169.086365 106.0 228.507965 11.0 230.001373 11.0 231.103134 99.0 255.811874 11.0 256.928406 11.0 259.105591 39.0 275.926788 11.0 277.034058 91.0 280.990204 11.0 360.68634 11.0 363.142395 72.0 368.025269 11.0 372.958984 11.0 390.051239 11.0 400.034149 62.0 416.054352 850.0 416.225006 74.0 416.651276 12.0 418.047852 152.0 451.240173 73.0 494.899689 11.0 561.678955 11.0 568.578796 11.0 600.364563 11.0 610.272156 11.0 679.322205 11.0 688.423706 20.0 716.427795 11.0 767.01239 20.0 783.59613 11.0 890.544128 11.0 919.801941 11.0 920.659546 11.0 927.190308 11.0 944.390198 11.0 1230.750122 11.0 1257.272827 11.0 1258.074829 11.0 1270.920044 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264154 PEPMASS=394.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LORZAFONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1 INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24) INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264154 SCANS=212 59.059345 504.87619 77.039368 45.000015 87.054489 4364.34668 91.052399 110.596237 104.048058 159.980743 113.014061 151.769211 115.049026 586.615295 125.014778 2966.456299 127.011063 207.519165 133.051178 698.826721 133.059402 95.500008 138.993652 1614.268799 140.025131 710.907776 141.001724 47.557682 142.023209 242.788391 150.010056 933.826599 165.067413 99.07692 168.021057 2780.06958 170.012878 62.84848 192.081039 116.711517 213.031937 439.073822 226.042038 329.533936 227.049988 2398.810791 244.053268 1887.11499 262.01825 6659.414551 264.016205 2016.891113 264.028259 81.307678 280.02948 5722.869141 281.543335 29.269234 282.026672 2088.212158 END IONS BEGIN IONS TITLE=CCMSLIB00016264155 PEPMASS=280.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Contragestazol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccccc1-c1nc(-c2cc(OC)ccc2)n[nH]1 INCHI=InChI=1S/C17H17N3O/c1-3-12-7-4-5-10-15(12)17-18-16(19-20-17)13-8-6-9-14(11-13)21-2/h4-11H,3H2,1-2H3,(H,18,19,20) INCHIAUX=GXCZZAKPGMYPDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264155 SCANS=213 39.399967 75.158302 51.021881 590.838257 52.032238 486.521332 65.036873 492.997498 77.037827 4856.945801 78.031693 101.777809 79.052719 514.683472 90.045364 474.394806 91.040756 1812.630981 91.052994 922.054688 92.024864 656.86676 93.069359 120.0 103.040779 93.444374 103.053635 1820.643188 104.049026 1907.466064 105.04406 350.571533 105.068596 794.385437 106.051689 2588.041504 116.048668 295.95108 117.057373 1061.1073 117.068245 540.378296 118.05191 1482.438232 119.035133 393.09317 122.060135 229.046738 129.053299 119.476471 130.064392 1133.623169 131.05954 4552.806641 132.078613 550.727417 134.045822 672.896851 134.059937 2124.59375 145.077927 127.476158 146.083725 384.332489 149.070663 140.381744 160.086807 190.348709 165.06926 109.920532 209.095383 1015.101868 221.094177 191.476166 236.118362 518.729187 237.088989 1433.193604 237.125641 6522.273438 248.120407 82.444374 251.101318 91.794334 252.112701 4390.105469 264.111084 726.342468 265.121429 5333.695312 265.138916 100.634773 280.143677 17761.132812 280.164124 128.841064 END IONS BEGIN IONS TITLE=CCMSLIB00016264156 PEPMASS=515.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cilnidipine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3 INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264156 SCANS=214 42.104958 12.0 47.380787 11.0 55.130543 54.0 55.422474 55.0 57.033562 98.0 67.052277 85.0 78.101761 38.0 91.051949 277.0 95.049538 92.0 110.101746 24.0 115.033936 11.0 115.052467 244.0 117.069344 2938.203125 123.036942 44.0 124.086197 74.0 135.141296 14.0 153.858444 67.0 155.06868 91.0 161.133026 186.0 174.05455 192.0 179.105164 77.0 189.163727 95.0 196.161346 11.0 207.171738 96.0 211.133011 101.0 213.7771 11.0 226.069122 86.0 235.057068 63.0 240.10202 132.0 262.065796 214.0 276.082825 209.0 277.060028 338.0 307.223572 74.0 337.119873 626.0 339.130341 83.0 353.114288 120.0 381.101501 206.0 397.093018 117.0 469.249054 55.0 471.188293 108.0 472.172729 40.0 514.552612 111.0 515.233276 72.0 517.042358 11.0 795.28125 11.0 850.912659 11.0 939.762451 11.0 950.074768 12.0 1011.770935 11.0 1280.29895 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264157 PEPMASS=493.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cilnidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3 INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264157 SCANS=215 91.053589 2364.837891 115.053368 5066.605469 116.071266 54.209545 117.069252 50162.03125 117.08297 584.717163 117.383949 39.096001 117.613495 11.167484 117.754204 39.77084 117.867889 66.645416 117.947159 26.177292 118.125336 49.421162 134.06044 56.699356 152.070526 399.680023 188.034393 78.975479 210.089523 438.977539 210.109589 88.674843 228.104507 93.827614 286.144196 299.232574 317.064056 86.009804 317.076416 1078.867554 375.119019 819.206726 417.144196 638.228394 457.17514 102.05677 475.187775 464.689423 477.283844 73.622971 END IONS BEGIN IONS TITLE=CCMSLIB00016264158 PEPMASS=312.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=adiphenine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264158 SCANS=216 25.160952 65.0 39.554874 11.0 40.197552 12.0 44.049786 1428.0 45.035007 130.0 72.080849 1633.0 85.086327 128.0 99.881042 132.0 100.111916 2457.0 103.388084 14.0 118.122047 104.0 118.127167 140.0 124.573112 11.0 128.061066 83.0 141.070404 198.0 151.054214 388.0 152.06105 3856.158447 152.414139 45.0 153.065765 72.0 165.069687 2044.0 165.075836 270.0 165.128708 111.0 167.085266 15074.0 167.096252 22.0 167.102356 49.0 167.118591 63.0 167.533051 31.0 167.915436 29.0 167.929688 43.0 168.000931 24.0 168.096619 97.0 168.104767 26.0 169.561859 49.0 169.782822 31.0 203.661301 11.0 239.03862 11.0 239.106049 1675.0 240.112473 112.390511 296.569489 11.0 313.197815 108.0 315.414246 11.0 324.358063 129.0 490.233459 11.0 531.010986 11.0 615.144592 11.0 616.126648 11.0 667.70343 11.0 867.73468 11.0 983.013 11.0 1051.857178 11.0 1092.441406 11.0 1130.834351 11.0 1222.073608 11.0 1237.230225 11.0 1237.738525 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264159 PEPMASS=352.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pinolcaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCCC1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H29NO2/c1-23(2,20-16-10-11-17-24(20)3)26-22(25)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3 INCHIAUX=FKFABDZLGKRECY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264159 SCANS=217 36.605507 60.461037 41.039665 73.765976 43.054996 93.82975 44.049789 240.420471 55.054253 296.253448 56.048618 20.483774 58.06501 324.152924 67.054466 908.665771 68.050598 161.019623 69.069443 154.132721 70.06517 704.352112 79.053604 70.28595 81.070312 534.875977 82.064461 326.935089 83.084488 97.436989 84.080734 916.499817 85.0886 372.895203 96.080719 776.823914 109.100822 699.190918 110.096016 2139.040771 110.99511 18.15859 112.11203 866.554016 112.122993 28.94031 124.111725 1976.820801 125.119713 4067.770264 125.125664 59.744225 125.133362 95.398788 126.01873 49.769253 140.115891 26.899513 140.143372 16134.916016 140.150375 55.092236 140.156799 34.797855 140.999985 14.121783 141.047638 37.71376 141.335602 14.264223 152.060974 230.139908 158.156738 104.418236 165.069824 158.761169 167.085068 905.886169 167.092194 46.589611 END IONS BEGIN IONS TITLE=CCMSLIB00016264160 PEPMASS=330.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Meclonazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1N=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)NC1=O INCHI=InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21) INCHIAUX=LMUVYJCAFWGNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264160 SCANS=218 62.967022 17.3785 118.064674 103.818039 143.060226 55.420158 167.070847 19.368362 172.062012 42.761692 178.063965 49.968922 179.07402 64.10675 193.076157 57.327503 204.081863 117.994934 209.106583 45.164043 213.033859 45.700157 214.041687 320.084167 219.086258 48.252174 221.107285 43.664597 225.066162 57.142506 230.03804 37.295177 237.100052 70.962837 238.042862 134.773773 256.07724 50.079063 283.063721 89.836014 284.070923 2841.900635 284.085175 67.153542 284.093994 79.163406 285.042358 390.17334 286.065887 180.75882 299.059143 26.915543 302.067749 33.046566 312.054535 38.603798 330.063721 1735.865967 330.073669 137.821625 END IONS BEGIN IONS TITLE=CCMSLIB00016264161 PEPMASS=376.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tidembersat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1 INCHI=InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26) INCHIAUX=NWHCDESSIHFNIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264161 SCANS=219 43.018448 344.926453 59.049492 248.968628 107.04818 82.526459 141.015289 17.197042 149.060272 45.845371 158.043167 75.07502 161.059189 126.447289 177.090408 450.217987 177.097351 56.194431 201.091568 54.93523 219.101868 50.1413 227.024689 10.370291 END IONS BEGIN IONS TITLE=CCMSLIB00016264162 PEPMASS=519.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flomoxef [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21 INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27) INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264162 SCANS=220 47.704189 11.0 84.958885 75.0 96.922508 79.0 101.025444 91.0 112.98983 134.0 141.162659 11.0 163.020355 64.0 165.007629 87.0 176.054871 124.0 193.986389 98.0 206.005768 92.0 219.986176 99.0 221.054382 95.0 234.000092 114.0 243.020432 92.0 243.204102 11.0 261.029602 92.0 273.042816 91.0 301.038208 59.0 301.049103 75.0 309.039642 99.0 494.024231 11.0 580.343323 11.0 787.424377 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264163 PEPMASS=497.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flomoxef [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21 INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27) INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264163 SCANS=221 94.027962 42.492073 96.992104 98.648796 110.061157 166.25386 112.0392 351.910217 122.046646 1119.231812 137.071014 970.939514 155.081543 642.300964 167.04425 27.282225 182.044205 144.007004 199.070862 954.127686 END IONS BEGIN IONS TITLE=CCMSLIB00016264164 PEPMASS=390.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4OF60VUF7O [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1 INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26) INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264164 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264164 SCANS=222 44.04953 460.45697 53.03867 71.592972 56.049976 596.081665 70.028999 60.091805 70.065483 73.12326 74.059151 215.58905 79.054306 169.317825 81.069809 1538.126709 82.063995 196.571838 85.040031 493.893799 87.055191 7106.95752 87.066116 26.946802 91.05368 116.859833 96.08075 179.680206 99.055405 608.327759 110.097031 535.412354 112.075142 73.070435 112.111763 308.312988 113.070221 244.348602 125.070724 1469.763306 125.078484 66.721405 127.087341 280.221832 135.04538 97.620705 136.112488 79.133499 147.046112 103.155479 147.080338 125.369888 151.075897 72.611961 163.075272 50.374088 165.100601 151.28241 167.118103 3058.580811 167.132812 28.307037 177.092865 102.596954 184.144653 47.305977 189.089462 61.730007 190.094345 170.233398 196.14447 5721.46875 196.161789 30.744968 206.113998 34.73772 222.114761 293.700378 222.158936 224.14061 224.128464 629.559631 224.179733 65.085403 226.157791 73.574669 240.169388 392.580902 244.089828 50.905903 263.15094 62.344421 390.238007 1619.351074 END IONS BEGIN IONS TITLE=CCMSLIB00016264165 PEPMASS=412.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4OF60VUF7O [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1 INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26) INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264165 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264165 SCANS=223 107.021393 1445.952393 121.038857 169.904861 131.007736 129.271133 150.075821 89.483055 189.098755 595.672485 190.107285 2189.541016 206.125793 258.051849 218.126495 2219.081787 218.136932 118.934662 231.087708 74.803185 244.094879 1482.71106 244.142014 1876.249023 248.135727 578.645691 262.152954 810.435242 285.134277 78.723152 371.182007 536.94928 412.221954 1548.82666 END IONS BEGIN IONS TITLE=CCMSLIB00016264166 PEPMASS=514.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-FHV8MGN2OE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1 INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38) INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264166 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264166 SCANS=224 58.065071 6516.862793 106.062515 120.685722 130.065872 157.833969 132.080795 665.889099 144.080521 408.760345 147.090454 99.973724 161.106827 509.818878 167.085754 98.457031 178.077438 427.609558 179.08522 20823.320312 179.095184 134.186966 179.102997 46.244881 179.109589 34.113468 196.11203 330.422913 199.086243 52.390507 222.09137 1295.293091 229.135651 70.984131 253.13266 192.92601 279.150146 30.092039 310.15332 28.335552 310.192108 111.634285 353.16394 204.222824 353.171967 84.36869 355.180267 1551.396606 355.190125 157.647659 372.207245 2834.854492 384.207886 690.617188 398.186829 2569.426758 400.203247 106.739716 412.237061 536.005188 429.229492 2190.223145 439.215393 76.837921 440.210358 86.263863 440.23822 132.553421 455.244812 81.921661 457.218231 179.812164 457.258148 651.998474 483.230682 46.522114 514.278442 21.042921 END IONS BEGIN IONS TITLE=CCMSLIB00016264167 PEPMASS=412.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iomazenil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3I)-n2cn1 INCHI=InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=FRIZVHMAECRUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264167 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264167 SCANS=225 41.025795 112.681404 42.033836 840.282349 81.044792 54.635994 104.047699 45.44453 109.038902 54.636574 129.056793 1144.981323 142.051392 75.471771 154.053406 163.687134 155.058426 348.020996 156.067719 729.022888 170.048477 599.606506 183.078506 277.7742 184.063354 714.078918 198.043884 109.344933 211.072525 226.796478 296.952515 263.964569 308.950317 396.95816 310.968079 253.782288 322.932861 251.215485 324.932861 119.379997 324.947845 2339.345947 336.934296 130.591324 336.946899 2026.412598 337.977814 2476.494873 348.947723 110.197563 365.972778 8425.516602 383.984253 1885.060913 412.015533 224.043625 END IONS BEGIN IONS TITLE=CCMSLIB00016264168 PEPMASS=381.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-8998 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26) INCHIAUX=IQIKXZMPPBEWAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264168 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264168 SCANS=226 55.053692 259.021393 66.046288 943.70752 67.040901 97.61274 79.054939 242.533981 91.054329 3518.434814 92.049957 412.590088 93.057281 15140.814453 93.069893 459.624725 94.040894 1447.528931 103.052994 115.218506 104.048256 108.659325 105.069839 8432.295898 107.085625 110.756302 112.053085 40.269531 115.054413 190.443359 117.070152 849.838074 118.071136 84.811226 121.052055 29163.298828 121.064819 311.347931 122.07077 98.024559 131.085968 427.464752 133.101013 12393.959961 136.075912 2658.199219 137.058426 45.196484 184.057739 298.193939 203.817413 57.831249 204.063095 90612.820312 204.080582 1098.564087 204.478195 133.900528 204.486633 173.899185 205.030838 25.36587 205.16745 15.122168 205.383255 30.243702 221.089767 718.131531 381.178833 149.561081 END IONS BEGIN IONS TITLE=CCMSLIB00016264169 PEPMASS=426.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mci 176 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cc2nc3c(cc(OC(C)C)cc3)c(=O)n2CCN(C)C)c(OC)cc1 INCHI=InChI=1S/C24H31N3O4/c1-16(2)31-19-7-9-21-20(15-19)24(28)27(12-11-26(3)4)23(25-21)14-17-13-18(29-5)8-10-22(17)30-6/h7-10,13,15-16H,11-12,14H2,1-6H3 INCHIAUX=WMLHIIMHGSNIAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264169 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264169 SCANS=227 44.06665 62.668137 55.031174 81.741547 65.046844 139.833115 67.064056 32.76569 72.088211 1862.20813 77.04512 408.066498 82.034317 105.163574 91.058319 995.379028 106.045601 118.361549 119.052742 131.58551 121.066139 4543.436523 123.049187 17.632381 123.081726 1306.542114 133.052475 74.510948 134.047562 46.718334 136.040421 168.013626 139.076126 103.434738 147.04393 285.836182 149.071487 101.699158 151.075226 4727.243164 151.08963 104.21991 161.057388 45.255848 162.067993 89.059021 175.052902 111.396431 176.058823 194.612305 201.06662 297.062988 265.073334 132.863297 281.091553 100.762589 293.096436 58.081184 296.093567 64.094109 307.107574 495.399658 307.115204 71.472153 309.086456 2582.213135 324.110748 2638.689697 324.12619 42.88715 339.067474 11.781754 339.116608 90.716911 339.134644 23185.109375 339.153473 33.946056 339.159637 85.474182 339.194244 16.69968 339.93515 16.593946 340.162781 29.173025 340.322906 13.059599 349.156921 110.709236 351.133575 467.142151 351.166382 62.694199 366.157715 695.069702 381.159058 55.872074 381.181396 24881.986328 381.201324 169.529648 381.205566 26.845974 381.214966 24.343369 382.222626 21.849737 382.797546 38.741974 383.19574 35.322868 END IONS BEGIN IONS TITLE=CCMSLIB00016264170 PEPMASS=388.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1414943-88-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1 INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24) INCHIAUX=ACWKGTGIJRCOOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264170 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264170 SCANS=228 43.035275 19.715979 57.045124 11.04597 77.043312 62.047024 78.042519 19.093496 83.090553 21.409018 89.042923 58.797405 90.050362 1105.165771 91.058678 49.995308 104.05246 69.347198 105.058594 118.851021 107.074356 197.592529 109.068092 52.917313 117.058762 74.705452 118.067802 104.020012 122.040886 153.005371 123.080223 42.704704 124.056854 40.686218 125.040787 283.20224 131.060684 882.054321 132.068756 3156.23584 132.076279 110.012024 132.083252 38.723186 132.090469 27.42938 133.06398 18.403114 134.041092 58.419064 145.076782 135.653381 146.070267 50.442024 149.051163 34.229675 150.034058 88.110756 150.058899 159.466782 152.050644 636.682434 158.068314 31.021231 159.079025 386.468506 161.096313 56.986076 162.036163 21.348276 172.088516 47.98558 175.051727 56.700996 177.047318 50.797707 186.090256 37.941959 187.096497 60.832809 204.055283 31.150953 223.077118 40.162445 241.082779 36.184845 254.10994 28.43556 266.078827 51.422447 266.085846 22.702463 267.093689 20.889273 277.088837 33.73391 279.101471 83.839622 279.108185 129.945053 281.120483 111.69632 282.09848 43.231842 282.104034 53.161678 291.09436 17.978518 291.10202 41.605347 291.107452 73.485764 292.111664 489.640961 295.098511 51.197048 308.101685 13.14285 309.115234 955.61792 310.12204 5424.860352 310.136627 40.040932 310.144714 40.677902 311.031708 10.136488 311.954773 15.383628 324.124329 67.764572 324.130463 22.923359 END IONS BEGIN IONS TITLE=CCMSLIB00016264171 PEPMASS=536.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-FHV8MGN2OE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1 INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38) INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264171 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264171 SCANS=229 151.08432 232.620865 404.175446 78.157295 451.208069 57.306866 461.196106 679.75592 462.188324 41.609337 479.244354 723.879944 480.253418 46.856983 493.216187 23.05662 505.222839 663.048706 506.210571 21.038185 506.221039 159.016937 519.238281 89.25145 519.247253 40.445667 536.263489 10953.036133 536.285339 61.381008 536.293884 96.514648 537.473145 46.615108 538.344971 22.214323 END IONS BEGIN IONS TITLE=CCMSLIB00016264173 PEPMASS=371.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162895 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nc(NCCCOc2cccc3c2CCC3N2CCCCC2)nc1N INCHI=InChI=1S/C20H30N6O/c1-25-19(21)23-20(24-25)22-11-6-14-27-18-8-5-7-15-16(18)9-10-17(15)26-12-3-2-4-13-26/h5,7-8,17H,2-4,6,9-14H2,1H3,(H3,21,22,23,24) INCHIAUX=QJELOKHPUFMIBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264173 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264173 SCANS=231 42.031548 248.514557 57.042919 231.412125 59.045895 113.021454 72.053932 429.422394 79.053169 74.573051 83.046654 135.394211 84.054771 603.435181 86.095695 4625.269531 96.055046 57.041756 97.062935 99.10968 98.059639 113.937088 99.053764 94.259247 110.071457 614.096313 111.055771 153.512405 112.059151 100.133194 112.073944 417.369171 113.069077 2345.452881 115.053688 663.286377 117.069817 816.640381 125.081192 183.361771 126.076859 31257.634766 126.094795 111.43856 126.766106 23.068146 127.074623 461.658875 127.120949 12.978802 131.047791 137.251175 132.058167 126.967285 137.082855 93.611374 139.083939 264.547791 143.060623 82.390633 145.064682 1143.289551 154.080826 63.805645 154.108673 10842.464844 154.122604 45.71912 155.105209 185.002365 158.072525 150.528519 173.096268 969.391113 286.165985 6597.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016264174 PEPMASS=287.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LINOGLIRIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1 INCHI=InChI=1S/C16H22N4O/c1-19-9-5-8-15(19)18-16(20-10-12-21-13-11-20)17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3 INCHIAUX=OPPLDIXFHYTSSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264174 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264174 SCANS=232 39.019974 117.24807 44.048103 127.557266 50.013229 211.479446 51.021141 769.605652 55.040428 451.364929 58.063766 1020.946777 65.037109 326.328186 68.048286 1623.390503 69.043289 1033.794556 70.063065 655.682129 72.043556 111.577301 77.021164 50.996662 77.026405 91.154594 77.037605 30273.794922 77.047867 261.177979 77.298477 14.392655 77.822174 23.812017 78.046539 453.71048 81.056099 1861.040527 82.05162 201.27478 83.071274 112.147919 84.079872 333.908844 86.05909 2818.730957 91.053436 527.062378 92.047966 930.621948 95.04847 999.249329 97.075325 5168.728516 97.081993 151.748596 103.04155 388.243713 104.04879 14372.615234 104.058411 128.63739 104.065948 119.778633 105.044083 958.145874 106.06485 1046.061401 109.075874 145.704163 117.043663 1513.526489 117.054657 177.522858 118.065277 1015.961243 122.069336 106.382637 124.086479 5411.160645 128.048218 305.20697 131.060928 303.311493 143.061325 650.191345 144.083405 75.392654 145.065399 86.530563 145.07579 11628.207031 145.090088 116.534843 157.074966 359.401642 158.070831 786.770752 175.123016 463.814728 189.102615 18003.939453 189.116867 147.483612 190.122452 59.855415 200.078323 64.660759 200.087204 40.033382 200.118408 52783.011719 200.13385 226.122299 201.086197 67.84874 201.097107 31.389317 201.265961 49.020031 201.667679 33.0 201.755127 35.392654 287.187317 4632.470703 533.368103 16.006678 END IONS BEGIN IONS TITLE=CCMSLIB00016264175 PEPMASS=347.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RACLOPRIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21) INCHIAUX=WAOQONBSWFLFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264175 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264175 SCANS=233 42.031776 353.739075 44.04763 99.87558 46.063351 72.310295 55.052471 808.696594 56.047848 1273.258179 56.482208 12.034087 57.06818 108.60865 58.063652 4175.623535 58.069649 89.840256 58.073994 79.850121 67.052887 306.752533 69.053535 59.629841 69.067795 176.718048 70.063461 437.299011 82.064476 305.480255 84.07991 9967.927734 84.089447 86.303902 85.064026 48.383472 96.080666 145.900177 98.096085 5897.477051 98.108719 67.561852 98.901054 27.630049 98.998787 96.927643 99.379784 18.779421 100.994499 28.81352 110.095741 647.459778 112.08741 53.924038 112.111603 27232.996094 112.12471 167.023453 113.460182 13.691547 127.121796 19.22274 129.138535 3998.928223 132.960251 19.028862 162.951263 55.231289 175.941895 140.584 203.938095 1339.209473 205.928329 76.884903 218.960831 3099.346924 218.979523 18.354799 220.95723 812.563538 347.092468 2809.052002 END IONS BEGIN IONS TITLE=CCMSLIB00016264176 PEPMASS=547.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Farglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCOc2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc(-c2ccccc2)o1 INCHI=InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39) INCHIAUX=ZZCHHVUQYRMYLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264176 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264176 SCANS=234 43.01609 7809.870605 51.021946 79.264809 77.03804 569.470703 83.048271 2174.657227 83.058098 69.770164 91.052574 277.691925 95.048866 34.061436 104.048897 7012.400879 104.060799 60.561512 105.032753 4252.946289 105.063118 48.899193 107.049706 210.153687 119.04805 102.555862 120.043358 46.424099 121.065475 89.816078 123.081367 92.750992 132.043839 100.217239 132.089294 68.879456 143.074661 103.131386 144.081177 2066.869141 144.091705 49.033478 146.058304 370.930969 158.097443 70.404373 172.075867 210.908936 185.118607 19.757059 185.946518 16.142221 186.091354 26618.388672 186.107529 125.537918 186.123459 30.125862 187.251358 29.428972 194.096054 431.734497 196.077026 103.869209 208.077377 181.570358 222.090927 368.014313 262.119324 80.34446 280.134277 292.511658 292.133484 149.607819 298.122498 67.05703 306.148346 558.42511 308.127686 1227.603271 315.128296 363.023926 322.144165 15331.386719 322.162079 67.114128 323.165314 63.964024 350.138885 908.17865 384.160004 288.00061 397.193329 264.048218 483.204895 277.011444 501.217865 6078.033691 547.221008 1786.812744 END IONS BEGIN IONS TITLE=CCMSLIB00016264177 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=colchicine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264177 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264177 SCANS=235 43.015453 242.994492 60.043049 93.278664 75.043159 85.683556 91.053703 105.015717 93.032898 148.685989 100.039818 78.536163 106.042938 53.062035 119.048943 76.344391 121.064529 45.943764 123.045731 70.270721 125.05954 72.659225 130.040649 54.73027 133.051437 273.25589 137.057648 300.875397 138.050537 84.976082 139.03952 77.071068 145.06308 78.070892 147.066803 74.631775 147.079269 89.617607 152.069534 128.583618 160.076721 73.847336 165.074631 38.149143 169.06279 74.330849 173.058716 82.056084 176.071075 101.500954 177.054977 86.206741 181.087219 359.237335 183.080017 151.951157 188.084274 80.406944 189.055435 50.967617 190.087189 62.561531 194.097321 57.683598 203.092346 109.563507 204.064987 73.224678 206.083694 64.572372 206.093063 88.414452 218.095001 74.812317 220.098373 228.695053 223.071976 72.491585 225.092163 104.03125 234.068008 70.118011 234.112915 285.744934 235.075455 130.112 235.096436 53.765911 237.1138 89.214432 238.099579 105.223839 239.09819 48.147087 240.081284 112.164879 241.087692 127.080765 245.103714 136.617538 247.075806 85.827011 249.09166 176.40303 250.098801 251.505249 251.072723 141.340347 252.077774 151.071945 252.116501 76.214607 253.105331 46.767056 253.122498 88.658348 254.093369 75.454247 255.102676 199.443832 257.117462 62.628613 258.087128 80.794968 261.093201 75.22953 263.069214 100.731247 264.1008 89.921906 265.088867 103.698418 266.090668 261.453278 267.090424 57.710167 267.104126 577.028076 267.126434 37.685665 270.088837 138.84108 270.124695 116.573418 273.112946 128.685257 277.085022 145.039703 277.091003 93.350128 278.093536 302.540466 279.062683 158.04245 280.112244 108.389091 281.112122 68.630104 281.117676 538.923218 282.124847 2025.685791 283.095612 581.369568 283.120758 124.727058 285.112244 1229.189331 286.10965 190.183151 287.090759 153.092514 287.125092 86.655952 292.107056 133.465851 293.117981 54.937149 294.088013 305.13446 294.106506 247.56398 295.096039 921.417297 295.102753 74.685829 295.119812 481.313293 296.086212 91.134323 297.112335 157.139954 298.119751 826.736938 298.144531 593.014526 299.111755 84.444351 299.129211 126.043213 300.101746 97.681618 300.121338 281.340851 302.114807 189.584274 306.114136 75.792809 307.120392 169.895187 308.105835 106.492691 308.128815 351.451752 309.102325 79.623276 309.111847 826.155884 310.106934 424.964996 310.120422 2609.863281 311.09198 848.63031 311.106812 110.722733 311.115204 386.131927 313.108521 299.527283 313.143707 656.384644 314.103485 136.446747 314.139465 250.850632 315.115448 182.282913 315.126831 84.860077 316.156464 248.796509 322.145599 66.232918 323.127563 83.568848 324.124176 377.783691 325.103912 83.697891 326.115875 1291.757202 326.138794 1475.378174 326.148773 80.885994 328.117706 621.531616 329.129059 142.354477 329.140961 223.848602 330.166565 82.113487 331.139496 93.727997 336.123138 45.497635 338.134247 133.456772 339.14566 383.654205 340.15506 916.614441 341.138702 1619.254517 342.132996 158.057526 343.148041 85.464264 350.134338 64.378181 352.117371 188.560043 354.168304 170.751556 357.124817 46.154472 357.159302 237.847244 358.164703 2899.587402 367.14212 430.456482 382.165649 799.298645 383.156677 65.276207 400.175262 2734.862793 END IONS BEGIN IONS TITLE=CCMSLIB00016264179 PEPMASS=320.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160481 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccno3)cc2)C(=O)O1 INCHI=InChI=1S/C15H14FN3O4/c1-9(20)17-7-11-8-19(15(21)22-11)10-2-3-12(13(16)6-10)14-4-5-18-23-14/h2-6,11H,7-8H2,1H3,(H,17,20) INCHIAUX=IYJPTJXPJVTGRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264179 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264179 SCANS=237 43.256863 11.0 48.51503 11.0 56.048931 289.0 79.24942 11.0 81.071861 11.0 101.037811 70.0 163.042953 126.0 185.051514 11.0 190.078278 127.0 215.950073 11.0 225.12056 11.0 260.373718 11.0 324.862732 11.0 444.538788 11.0 480.925354 11.0 572.164246 11.0 606.707703 11.0 684.326294 11.0 713.372192 11.0 740.934021 11.0 835.701721 11.0 904.987427 11.0 943.567078 11.0 991.103577 11.0 1091.237427 11.0 1107.63147 11.0 1158.060303 11.0 1170.235718 11.0 1175.894775 11.0 1244.780396 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264180 PEPMASS=387.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telomerase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3 INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264180 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264180 SCANS=238 43.016491 15.104896 54.031898 304.491333 55.015869 744.236389 56.047199 156.5233 67.053749 151.224991 68.047577 107.354378 69.031479 104.05555 69.069656 150.469864 78.044998 447.173798 80.048088 288.867462 82.064285 360.366699 90.045631 142.45018 91.053123 1411.687622 92.024925 40.805084 95.027992 1432.170288 96.080017 478.773834 97.043304 134.722824 102.045975 81.961678 103.053764 776.529968 104.061562 1091.252319 106.065231 35.75098 107.049194 112.281181 109.044357 1405.009277 109.091522 61.454784 113.039894 291.606354 115.054657 430.604675 117.057777 168.683273 117.064392 82.748192 117.070618 230.247742 118.064041 380.623444 119.047623 293.814056 121.044632 150.30304 123.023651 19425.996094 123.035484 817.917847 123.042648 11.610811 123.059616 233.437134 127.053894 104.534248 128.062866 192.028229 129.05658 169.207504 130.064651 613.050842 132.080887 1606.531982 133.075302 107.129326 133.089233 21.54324 134.072449 528.320496 135.05957 1943.771606 141.069107 73.195953 142.06398 54.324734 143.069427 83.153084 143.08432 28.27289 144.081055 473.978485 146.059296 519.919312 147.06929 95.200386 149.03952 268.485962 149.045288 91.257561 149.075089 431.833893 156.078949 146.068802 157.087662 363.675568 160.075455 81.351852 161.076492 402.217773 162.049133 78.61055 163.055435 370.329437 163.090042 465.758575 165.070724 152.353561 173.05249 32.41917 173.075577 342.515076 176.064926 93.021538 177.070496 929.714905 177.081543 62.388882 180.064758 288.1651 181.088791 121.396179 185.061401 99.122055 186.119385 59.190189 186.128662 1858.441895 187.085968 396.423981 189.072235 199.911514 191.086365 2347.234131 191.104919 17.231647 192.083542 56.706795 202.128281 68.701881 203.079956 71.96022 203.106918 70.508347 206.096619 223.275497 208.116913 60.527252 218.10112 82.195435 219.102722 121.182091 220.113235 2496.820312 227.080963 560.14563 231.112473 56.743622 232.116531 71.393105 281.157654 92.398102 290.135498 134.452438 291.140167 419.101837 291.148865 74.85244 308.143799 1112.007446 309.152283 4026.230713 310.143219 15.074517 312.104614 182.629456 324.138184 101.695076 326.153961 66.498459 337.124115 175.07312 337.135864 1865.666138 338.14212 3122.103271 338.303833 17.920401 341.181366 41.943039 353.133301 175.992783 355.14502 30121.453125 355.168793 105.690491 355.194305 19.475014 356.176453 23.916584 356.448456 35.819485 369.158356 113.906296 385.159454 41.59874 387.172302 3116.485596 388.166382 171.90921 END IONS BEGIN IONS TITLE=CCMSLIB00016264181 PEPMASS=323.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bisaramil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CC2CN(C)CC(C1)C2OC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C17H23ClN2O2/c1-3-20-10-13-8-19(2)9-14(11-20)16(13)22-17(21)12-4-6-15(18)7-5-12/h4-7,13-14,16H,3,8-11H2,1-2H3 INCHIAUX=PMCPYLGCPSNSLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264181 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264181 SCANS=239 44.04718 272.049744 58.063694 407.448914 67.040169 89.054138 67.052673 110.797592 72.079819 1358.251587 80.048531 505.190704 93.055786 168.953171 94.065102 2525.736328 106.067986 68.487389 107.071404 274.390198 108.080246 5473.013672 108.09256 30.341145 110.998962 631.231567 112.074608 70.153885 122.096283 1758.010742 135.095413 116.277809 136.100418 285.655182 138.994186 19213.117188 139.006302 236.963821 139.01561 10.482944 139.119629 73.476013 140.992004 1163.161255 150.119736 24.018913 182.037048 386.369629 196.052429 341.188873 212.047241 2660.681885 226.062729 4610.594727 321.136658 444.063171 323.151703 15551.574219 323.172424 42.481426 324.178497 50.161114 324.188568 18.951176 325.16568 122.368172 END IONS BEGIN IONS TITLE=CCMSLIB00016264182 PEPMASS=389.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RSV604 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29) INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264182 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264182 SCANS=240 51.021278 56.663464 72.017426 13.029322 77.037041 735.113892 79.053787 22.217381 83.027718 113.549538 90.031891 160.048981 92.047424 141.77771 94.065628 23.005423 102.033768 65.401451 104.048645 1389.585327 110.038696 535.891846 112.055084 660.691895 112.060585 92.001114 117.046188 57.11536 129.044495 1838.893433 130.038254 45.288055 131.060364 68.22908 132.043839 3048.539062 138.034485 213.739685 153.069443 66.449097 155.059982 108.924065 157.038818 81.604164 165.071945 29.017508 180.08046 222.957886 190.061096 146.308182 206.08284 109.105881 207.051285 65.482422 207.062927 31.10779 207.091766 30429.119141 207.103943 40.950966 207.109482 184.975082 207.116257 22.223577 207.123947 27.19607 207.672363 11.767064 208.076096 103.09581 208.174088 15.242765 208.189957 26.553459 208.43364 12.62257 217.075546 148.905273 218.080994 36.051449 223.08667 323.172424 234.077866 40.413116 234.102798 3457.392578 234.112137 108.058968 235.086746 22427.621094 235.531494 14.566607 236.11438 71.687706 236.141861 16.93943 236.602051 12.838147 237.086334 47.446781 260.083344 610.748901 278.089661 187.095383 278.096863 84.137039 END IONS BEGIN IONS TITLE=CCMSLIB00016264183 PEPMASS=437.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TBA-354 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1 INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2 INCHIAUX=ZXSGSFMORAILEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264183 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264183 SCANS=241 41.024036 66.231018 44.009987 31.150623 53.011974 72.979164 54.032635 54.676498 69.991234 105.281334 71.023247 99.642136 85.002357 82.482849 116.049355 575.261292 128.062469 286.109192 133.04454 718.066772 139.053604 115.775429 156.057495 114.105225 159.060364 589.535522 165.069992 309.100128 166.064087 326.484467 167.074081 422.467041 170.054291 57.671059 181.088974 179.316833 182.06105 115.766449 183.068954 63.174889 191.066956 46.495747 191.073166 92.869148 192.079361 347.460022 212.086746 119.047569 225.051834 1133.731445 239.060455 51.450962 240.059921 55.186405 251.072464 70.991592 252.063095 23801.095703 252.082855 95.81852 253.350967 10.573737 266.079315 188.80661 268.05307 106.93161 268.059906 149.201279 278.06665 168.5728 278.078918 11574.732422 278.102295 63.794834 278.110382 45.609932 280.092285 305.728668 282.074005 57.070042 290.079346 108.203011 293.087708 147.006943 294.071381 252.052948 305.090302 91.878693 308.090668 42.65625 318.086273 57.037636 332.10144 644.531921 345.095673 60.355007 362.112915 53.822205 363.11554 44.709244 407.096283 1819.012939 437.107117 2535.540527 END IONS BEGIN IONS TITLE=CCMSLIB00016264184 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Resibufogenin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CC3OC312 INCHI=InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3 INCHIAUX=ATLJNLYIJOCWJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264184 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264184 SCANS=242 55.052402 373.71933 65.040115 78.35746 67.052979 1206.723633 71.01268 53.667824 77.037422 638.349609 79.052864 1297.467407 81.033234 148.944977 81.068748 1138.307251 82.543587 11.580579 87.006477 121.233246 91.053421 2278.656006 93.069038 1963.91333 95.0485 550.361511 95.084976 986.097961 97.026375 71.175781 104.058289 82.039154 105.069252 2097.288086 107.047768 329.81311 107.084839 1445.046387 109.027908 414.155212 109.06385 125.799904 109.100266 299.791382 115.053719 61.209415 116.06057 169.892303 117.070076 399.600372 119.058708 63.511002 119.085129 1007.873657 121.061562 93.814735 121.100761 470.12326 123.043625 543.835205 128.060287 129.366409 129.068649 347.3526 131.085388 766.27417 133.064026 228.435898 133.100433 725.584717 135.043747 47.51878 135.078964 61.198727 135.116455 324.136475 141.069382 174.097565 143.086639 579.344727 144.056015 122.944199 145.100952 777.140686 147.079559 134.621017 147.117233 511.322723 149.05809 66.34359 149.132645 391.960449 153.080551 16.014671 154.076492 30.763016 155.081833 67.344994 155.088028 110.908699 157.100632 257.06015 159.080948 433.167389 159.11824 475.178314 161.057907 82.757133 161.096558 81.586639 161.132874 531.85199 163.075043 125.423859 167.084763 209.173782 169.100052 94.515282 171.080368 183.154556 171.11615 212.933304 173.097198 110.153862 173.132629 261.782867 177.091904 180.138809 180.093964 104.882912 182.107056 68.116539 183.080276 54.320881 183.11618 223.009216 185.132523 134.589111 187.074219 197.065674 187.149765 85.071709 189.089233 76.261627 189.160599 64.117592 193.083389 65.559219 193.101669 64.753998 195.116959 157.461151 197.097031 40.27066 199.10701 37.515739 199.149612 114.040848 201.091644 236.5867 205.084366 207.130524 205.090164 140.219223 209.097412 44.099895 209.132584 113.038109 211.149185 125.836922 213.086868 59.416676 213.164108 52.196777 215.089172 32.598579 215.105728 213.994247 215.179626 234.772491 217.121826 51.75285 219.102509 98.698204 221.093185 73.484978 221.133865 55.664059 223.113876 26.614098 225.167694 47.564545 229.11972 93.33493 233.117874 46.641502 235.146881 44.359035 239.109146 117.78656 241.120667 207.776657 243.137955 72.687447 249.1259 31.089947 251.178223 50.685993 253.193542 201.998917 255.209793 303.596924 257.1138 52.63504 259.133606 156.86409 267.138641 124.71434 271.206848 182.605606 285.14325 62.151676 295.170959 44.097317 307.206726 138.941574 311.163757 42.969303 321.222717 113.692459 339.228424 94.584846 349.216461 193.052933 357.243561 38.127125 367.226074 576.26062 385.237061 436.039429 END IONS BEGIN IONS TITLE=CCMSLIB00016264185 PEPMASS=354.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quinfamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Oc1cc2c(cc1)N(C(=O)C(Cl)Cl)CCC2)c1ccco1 INCHI=InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2 INCHIAUX=SBJGFIXQRZOVTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264185 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264185 SCANS=243 39.021786 149.736115 51.021278 41.687435 67.016418 915.872253 95.011955 44772.847656 95.023575 296.636017 95.296188 16.414833 95.856293 26.776606 188.071533 371.642731 END IONS BEGIN IONS TITLE=CCMSLIB00016264186 PEPMASS=535.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aprepitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35) INCHIAUX=ATALOFNDEOCMKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264186 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264186 SCANS=244 44.04752 3298.479004 45.031849 286.04718 55.027363 1245.181519 56.04784 3241.781494 57.043407 110.332253 58.040272 98.855942 59.035763 615.236877 70.027916 1133.639282 72.043411 1067.77771 73.028618 95.147659 74.059654 165.532547 83.02877 96.436096 84.043358 319.781128 86.034393 310.611237 95.028145 176.388809 98.034096 13385.489258 100.050354 77.161865 103.052231 180.445343 109.044289 5314.713379 109.05014 299.650604 111.055389 257.263123 112.0494 380.453918 113.725037 86.92408 116.046318 608.026367 121.044838 1333.18689 122.039734 9409.253906 122.052094 1094.855591 123.023689 10177.504883 123.032799 251.895706 123.048111 950.622375 127.060822 258.046997 131.062759 94.75135 131.069931 87.226295 132.081299 155.117722 133.045517 196.025238 134.052429 772.893555 135.047806 400.193298 136.031906 670.333252 136.055511 1109.150024 136.067734 365.103485 137.044098 213.186249 137.070419 110.095299 138.027954 84.075737 139.055084 85.400246 139.060349 157.171448 141.077255 5354.933105 141.086838 121.665565 142.072678 120.023567 143.060776 286.389801 144.068161 173.441193 146.039902 703.581482 147.058838 109.769089 148.055222 1787.715454 150.034256 173.223846 150.047775 109.164864 150.056213 89.126068 150.071075 8139.26709 150.080963 88.156822 151.04335 222.565811 151.054977 1479.713379 151.087921 184.156647 152.048828 260.839569 159.087555 88.113007 160.05484 241.073578 161.050308 129.016281 161.063889 555.379272 162.071671 1345.047852 163.065506 1012.725647 164.050735 7934.814941 166.066635 456.995148 167.071976 134.341019 171.087708 462.016968 172.091476 83.907349 173.050873 129.750427 174.071335 157.048965 176.062531 99.239738 177.060349 84.556015 178.066284 4357.123047 178.076279 165.001511 178.932617 113.754066 179.060333 265.252319 179.07428 126521.6875 179.090912 1943.091919 179.462448 205.3228 179.470886 238.698318 179.833466 95.369415 181.072311 145.920303 181.085129 456.239044 182.093674 114.721428 186.06604 828.906128 188.06163 85.888313 189.044769 151.952026 189.082916 230.593475 190.066895 109.324821 190.077301 542.852966 192.081848 2423.367188 193.07962 166.856384 194.085373 394.660767 196.077576 1106.239868 201.032944 1195.935547 204.056442 301.530731 204.094574 142.993408 206.072769 6646.660156 206.087845 96.202888 210.09259 114.429703 216.055847 571.238647 218.072708 485.294556 219.076202 97.656425 221.038055 724.840271 222.092148 106.331879 232.075409 658.658508 233.083847 1329.965942 234.0681 612.732666 234.102829 317.300537 235.109482 113.445274 241.045593 2529.943359 245.081161 89.29055 245.088531 84.778954 247.099792 200.435883 249.081497 297.37973 259.097534 1182.476807 260.083557 748.662659 263.096008 83.576012 276.103302 204.486801 277.109894 53528.910156 277.130646 358.920227 295.120911 767.366821 END IONS BEGIN IONS TITLE=CCMSLIB00016264187 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lovastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3 INCHIAUX=PCZOHLXUXFIOCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264187 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264187 SCANS=245 24.562292 151.0 29.256247 120.0 32.136086 113.0 41.037117 124.0 42.75317 130.0 43.01601 391.0 45.03088 121.0 48.541286 130.0 53.036739 588.0 55.015606 459.0 55.052681 1311.0 65.037582 157.0 67.015732 119.0 67.052422 1631.0 69.032318 310.0 69.068848 933.0 71.011681 663.0 71.047997 347.0 71.08477 136.0 77.037537 1435.190674 79.046799 110.0 79.053352 7550.250488 80.659439 112.0 81.032265 133.0 81.069099 5685.0 81.075714 322.0 83.048439 2220.515625 83.561287 179.0 85.063118 850.610718 87.04406 117.0 89.023247 478.0 89.832634 126.0 91.053436 2864.0 93.069176 2634.380371 95.04644 114.0 95.084595 1172.0 97.063362 1396.0 103.053734 737.0 105.069084 7778.0 107.084595 3993.941162 107.093575 368.592102 109.063187 665.0 109.100632 467.0 111.077988 152.0 114.475471 132.0 115.053871 260.0 117.069382 2026.0 119.084846 2613.944092 119.097061 104.0 121.064255 120.0 121.101768 1817.0 123.080666 306.0 123.085892 116.0 125.058746 322.0 127.054893 337.0 127.074905 82.0 128.0616 1514.0 128.070099 115.0 129.069046 1709.0 131.085724 6895.0 133.100647 1428.0 135.073944 114.0 135.0849 162.0 135.117767 245.0 139.075165 144.0 141.06987 930.796326 142.078156 2207.777832 142.086319 114.0 143.068893 256.0 143.085114 13535.0 143.096329 174.0 144.064545 113.0 145.101074 8122.552246 146.106827 292.0 147.079422 131.0 147.120773 119.299507 149.097427 272.0 151.07608 611.0 154.077103 302.0 155.084869 1840.0 157.100632 4721.077148 158.116531 350.953491 159.082123 299.0 159.117188 6676.952637 161.0952 168.0 161.133209 423.0 163.075043 179.0 163.112289 262.0 165.070724 97.0 165.090912 286.0 167.085419 502.0 168.084747 215.06871 169.101227 4483.81543 169.111984 241.0 170.164276 113.0 171.116699 4629.227051 171.186096 79.0 173.095551 273.0 173.131653 12267.474609 179.082123 295.519592 179.087646 113.480408 181.100754 790.626648 183.116348 3324.304932 185.133789 825.0 187.111984 201.0 188.07843 101.0 189.092148 134.0 191.106598 1942.458984 193.09668 192.0 193.09906 251.555557 195.117859 354.0 197.133591 1691.0 199.1483 12719.84668 200.118301 130.0 200.160309 135.403961 201.163727 3356.269775 203.109497 255.0 205.110611 134.96106 205.119858 281.03894 207.117889 885.243591 209.129395 190.84906 211.109833 379.386047 211.116516 212.613968 211.147568 869.706726 213.1297 250.0 215.096954 122.0 215.179367 884.379883 219.120743 294.0 221.130844 580.0 223.147705 1802.0 224.159119 176.0 225.129105 305.0 225.148834 129.0 225.163422 8374.84668 229.123444 1013.0 234.139175 209.0 238.132874 157.0 239.180283 2208.147217 243.135269 148.0 243.17511 4291.0 243.18541 140.0 243.195206 102.0 247.147141 140.0 249.163773 2380.381836 256.146027 74.0 267.172028 788.853943 285.184143 1917.047852 286.20871 130.0 303.19577 86.0 998.052979 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264188 PEPMASS=506.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bardoxolone methyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2 INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3 INCHIAUX=WPTTVJLTNAWYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264188 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264188 SCANS=246 43.01767 135.421783 67.053314 280.127747 69.034142 109.144966 69.069092 273.574127 81.069092 761.431213 83.084511 176.8452 95.084953 1027.049072 105.070549 129.581497 107.08316 323.244019 109.065559 190.133484 109.100174 352.692017 119.085159 435.391449 121.063759 78.003281 121.100998 433.94342 147.118881 69.867332 158.096603 89.859131 158.105911 74.715805 161.131927 219.121185 162.09317 161.420959 163.148483 590.544922 177.163773 913.816162 186.091309 153.416855 187.1147 98.00164 197.132935 79.570847 224.141983 89.714172 229.14035 173.701874 240.138367 79.857491 267.207428 96.715805 308.164612 206.275177 309.225128 270.827148 322.218475 48.565102 350.211212 140.419312 428.293549 906.337952 446.304016 1752.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016264189 PEPMASS=414.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=noscapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3 INCHIAUX=AKNNEGZIBPJZJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264189 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264189 SCANS=247 44.049866 1478.5354 77.037598 122.528076 91.054352 252.159103 93.069733 72.933601 95.049911 102.565407 103.054588 92.422043 105.068298 106.137016 107.049942 71.246239 119.049988 122.079575 121.065048 437.000763 122.036316 118.770447 122.050476 29.455196 133.067993 121.987793 134.036438 111.985031 148.073166 142.98262 149.060089 115.215691 161.059723 114.710014 163.037567 74.111328 164.046783 74.791389 165.055008 231.245316 174.055923 51.825466 175.062286 44.261581 176.043503 47.283272 179.035095 92.210144 179.070099 1946.675171 188.046661 60.541672 189.057007 59.744984 189.068832 65.983421 190.088394 74.85244 191.068924 84.054878 191.084793 67.374062 193.05069 131.985153 195.064667 129.591095 205.073761 1834.236206 206.070694 52.336239 206.096085 68.838074 217.065567 45.012852 218.071136 164.746887 218.081375 266.728271 219.088104 598.186279 220.097198 18004.214844 220.115845 49.310261 220.123764 38.800419 220.15416 20.845253 220.256699 34.041683 220.73349 26.664967 220.758041 27.831778 220.809387 11.316523 221.196976 13.255085 221.453995 13.798584 221.489044 24.757069 223.07666 52.90461 235.077255 93.526199 237.056488 61.871979 247.072281 55.592793 248.081741 70.782089 248.092987 215.465118 250.064804 43.237255 251.067917 58.994926 262.061462 132.471786 264.076599 90.836945 276.077545 171.831573 279.056549 86.990433 280.074982 312.882721 280.109528 42.90847 288.077484 61.842182 290.056152 100.766388 292.069977 278.158966 295.060516 100.732079 295.098175 463.112549 304.067078 79.966164 305.079437 210.464767 306.05304 201.220932 307.057159 229.787247 307.096893 317.650543 308.066711 260.012543 311.093292 46.688622 312.099823 279.938141 320.065399 202.23671 322.082977 495.392578 323.056885 41.178295 323.091766 2334.821777 332.068542 172.469498 332.081879 59.507088 334.083588 745.104736 334.119965 60.576149 335.054352 225.988297 335.11554 112.297974 335.163208 78.25853 337.074036 89.797745 337.10611 196.581238 337.113739 111.259071 338.08078 428.166443 339.125366 67.561485 340.123901 50.107941 341.100922 112.637138 348.084717 56.34322 349.107147 88.309746 350.08075 1308.017334 350.110321 63.367565 351.078613 225.133286 351.110535 89.969421 352.012146 12.857387 352.104614 77.060989 353.102051 8486.399414 353.125885 51.84473 353.140137 48.136078 354.051178 28.840839 354.902832 29.670759 355.11795 266.257599 363.107178 48.386078 365.103363 1720.865112 365.123871 116.621849 368.1492 57.111027 371.109161 74.406555 372.115387 46.729721 378.125275 50.746227 378.134399 81.236389 379.134705 51.569576 381.122925 612.45636 383.11377 321.509979 396.143555 533.084595 414.155609 1382.890259 END IONS BEGIN IONS TITLE=CCMSLIB00016264190 PEPMASS=554.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Itacitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35) INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264190 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264190 SCANS=248 55.055084 73.950569 66.033875 500.920044 67.054337 265.745392 70.065277 308.926727 82.065498 83.971031 94.065468 314.548615 95.060394 684.197754 108.081955 198.758438 118.041641 147.919479 133.074814 110.685524 135.091644 2089.268555 144.055771 100.314781 149.108414 50.364746 159.063492 114.987747 159.067581 344.08374 161.107269 312.609406 183.069305 72.787186 186.077667 6252.369629 186.097855 56.644337 189.635468 23.828857 192.006195 4007.676025 221.037201 227.906021 235.050262 135.27887 251.103745 3898.366943 263.105164 73.128143 273.064514 336.826691 275.079803 4807.583496 276.075836 89.744293 280.1315 216.547256 314.093231 97.14109 320.162872 63.771511 369.133667 1061.409668 554.203674 17043.978516 554.228455 196.572739 554.299927 26.844017 END IONS BEGIN IONS TITLE=CCMSLIB00016264191 PEPMASS=292.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12436850 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC(Oc1cccc2c1OCO2)c1cccs1 INCHI=InChI=1S/C15H17NO3S/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12/h2-6,9,11,16H,7-8,10H2,1H3 INCHIAUX=CBFMZONOKPALRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264191 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264191 SCANS=249 42.033936 291.989349 44.049736 15313.97168 44.057102 131.85614 70.06591 64.654579 123.025162 154.587265 END IONS BEGIN IONS TITLE=CCMSLIB00016264192 PEPMASS=437.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tianeptine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O INCHI=InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26) INCHIAUX=JICJBGPOMZQUBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264192 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264192 SCANS=250 77.039726 124.577606 91.055099 314.559692 93.034187 283.766022 93.056099 49.582558 94.065048 1473.423462 95.049088 404.221039 105.057983 129.862549 106.064613 576.578369 108.005028 52.378731 109.010345 377.712158 109.025009 48.78812 111.005348 57.780132 117.058853 226.691101 120.044365 2808.251709 122.06015 3403.393555 125.015823 173.744339 130.971039 94.809662 132.045609 228.606232 134.004715 58.853962 134.064072 51.240513 138.013077 108.835457 142.971924 430.23111 144.989014 173.079437 150.007874 121.701149 165.069733 1907.843994 170.967102 638.568542 172.982086 363.522583 174.978317 58.672829 186.962051 116.827194 191.074234 225.244781 192.081848 553.979797 193.089233 2398.286133 193.10939 89.199326 199.031723 57.947227 199.044662 162.36908 200.038101 357.150452 208.079529 91.221596 211.044266 108.166946 213.034973 219.371124 214.042007 292.00769 215.025894 36.958744 226.043182 920.319824 228.037415 115.219429 228.057602 8621.366211 228.07518 131.08139 229.508636 21.371599 231.001419 134.988708 233.005249 90.762543 233.013153 46.069359 234.009293 48.611012 238.031631 217.662613 239.039658 710.068542 241.028336 75.890152 243.044479 675.375977 246.013916 930.433228 246.99823 119.569145 247.027161 100.961945 248.008377 184.315872 257.006042 287.801849 257.049103 167.344238 262.007568 43.686836 274.009125 450.441376 291.998932 94.398819 292.019165 38168.753906 292.040924 124.752357 292.515594 23.331854 292.526367 14.510707 293.278992 15.769939 293.515717 16.236696 294.053131 38.946743 294.063385 60.936474 294.249237 13.222243 END IONS BEGIN IONS TITLE=CCMSLIB00016264193 PEPMASS=499.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Conivaptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-2)[nH]1 INCHI=InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37) INCHIAUX=IKENVDNFQMCRTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264193 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264193 SCANS=251 92.049286 77.049446 93.034462 48.142284 120.044556 506.700287 121.028954 1863.555908 132.080582 54.53746 151.053238 38.817738 152.062332 132.134323 153.069687 2818.291016 153.086441 19.74165 157.074661 187.734497 159.0914 182.779816 167.060181 148.539505 180.081024 35.904163 181.044189 72.497208 181.052948 40.875114 181.064713 27367.511719 181.0728 79.841156 181.080002 213.90744 181.732452 20.432814 182.054932 10.624277 182.092041 12.665645 182.27565 39.511505 182.329483 15.644698 183.757416 16.044458 184.08522 127.870712 185.069748 111.160782 198.102829 147.965271 200.118301 956.551147 226.097961 542.910034 282.091339 134.578232 282.097961 45.938583 300.101868 18517.90625 300.122284 65.088257 300.134308 27.713327 301.01004 21.654587 301.250092 14.081949 302.117188 86.46225 481.203156 15.926274 482.192352 34.67923 482.206818 59.60326 499.212616 2962.753174 499.253021 17.230312 END IONS BEGIN IONS TITLE=CCMSLIB00016264194 PEPMASS=490.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-2110 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1 INCHI=InChI=1S/C29H35N3O4/c1-29(2)18-25(33)22-7-8-26(35-4)23(27(22)36-29)12-15-31-13-10-21(11-14-31)32-16-9-19-5-6-20(17-24(19)32)28(34)30-3/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,30,34) INCHIAUX=KRKZTSDKJPIHBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264194 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264194 SCANS=252 91.054718 144.011551 177.054474 3426.535156 190.087769 200.759918 233.116684 1145.547729 316.188995 261.479156 460.230896 59.687092 END IONS BEGIN IONS TITLE=CCMSLIB00016264196 PEPMASS=429.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-{[4-({[(3-Isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid [CCS=217.55]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21 INCHI=InChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29) INCHIAUX=PNURFGPXCDPKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264196 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264196 SCANS=254 41.039368 41.343605 43.018631 65.094437 44.050362 171.453308 67.054268 1828.884399 67.060829 45.098671 69.071106 77.742966 70.064857 188.773972 81.06884 23.655817 82.065109 164.207428 94.065208 276.849121 96.080521 132.339203 97.086159 65.443787 98.096031 404.430115 108.081192 159.570328 110.060616 971.934204 110.096695 825.794983 135.054886 79.701759 139.086227 53.925854 141.102264 227.228851 153.102005 37453.164062 153.116577 228.483093 153.127716 14.71871 153.23233 12.894225 153.583572 32.225357 154.098083 114.059776 154.254791 30.59716 154.317047 11.911035 177.10347 25.148659 210.147736 74.751419 225.122772 90.872551 235.143631 417.436798 253.142715 46.166225 253.154633 23726.669922 253.166229 64.582291 254.169113 24.42725 254.766235 41.260098 255.140381 15.729825 255.156235 92.179512 329.192841 114.048187 329.198944 22.735224 429.243073 52.584007 END IONS BEGIN IONS TITLE=CCMSLIB00016264197 PEPMASS=308.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RU-32514 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCC2 INCHI=InChI=1S/C18H17N3O2/c1-23-17-13-9-5-6-10-15(13)21-11-14(19-18(21)20-17)16(22)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3 INCHIAUX=AOPXWEKLKULIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264197 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264197 SCANS=255 51.022259 227.699142 53.038857 78.715302 67.029701 38.701683 67.054199 101.255447 77.038605 5311.973145 77.048248 161.60849 79.055275 108.973717 81.033371 201.14296 81.045952 60.024323 91.053444 94.903397 92.052277 133.851883 94.066032 134.710266 95.049088 364.676086 104.049904 44.420284 105.033318 4376.352539 105.044853 280.93457 106.062943 22.99246 108.081413 37.320332 118.065826 51.716213 122.060661 478.88208 133.039444 56.04892 133.076492 132.692459 145.075897 254.455368 146.070465 57.073402 147.055908 62.852814 159.080093 18.747629 161.070297 184.387711 174.099564 75.40625 174.105698 33.212097 187.078522 32.907299 202.059937 137.79834 202.095535 121.847832 202.102173 28.274553 230.091949 2651.486084 248.097076 11.873822 248.103699 220.109436 280.107819 272.941742 292.108826 55.787251 308.138977 7564.224609 308.148346 32.165916 308.157928 149.945129 308.163727 22.387239 310.139435 43.808178 END IONS BEGIN IONS TITLE=CCMSLIB00016264199 PEPMASS=362.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL11084330 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Cc3c(ccc(Cl)c3)C(=CC#N)c3ccccc23)CC1 INCHI=InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3 INCHIAUX=UJCYUJOQBXHJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264199 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264199 SCANS=257 42.034275 290.983063 42.042046 52.329872 44.049713 56.533432 56.050587 537.668396 58.065258 1662.82373 67.041275 48.452507 69.05719 45.697227 70.065575 1135.345581 72.080536 339.902435 82.064842 279.763031 83.060097 64.289421 84.080315 104.004341 97.076126 102.852516 99.092224 553.843201 111.092133 351.192993 202.079895 182.094772 215.074677 40.124779 225.050812 67.582336 227.073166 102.902481 229.08934 1045.963501 237.045578 52.793121 242.090866 151.203049 249.046265 50.95742 250.042114 372.376099 251.061401 33.500042 252.039108 59.47868 252.061127 94.205666 253.088852 105.67717 253.094528 80.698418 255.091187 121.438942 262.03891 63.507633 264.057892 3782.145996 264.071259 102.70562 268.097656 115.856575 269.107117 115.947311 276.061859 144.259506 278.072937 141.905426 288.058777 72.559258 290.059937 70.443489 303.068878 154.499252 305.084442 1128.202271 307.081665 187.818604 319.095184 85.424278 319.102051 68.079514 322.118988 59.264904 322.126801 15.50809 360.130981 40.995567 362.130829 34.557873 362.141968 1780.176392 END IONS BEGIN IONS TITLE=CCMSLIB00016264200 PEPMASS=463.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fedovapagon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34) INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264200 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264200 SCANS=258 70.064972 6750.001465 70.074257 192.435425 72.044174 650.293579 104.05938 102.586517 105.072617 104.663765 118.065514 224.085434 132.057281 89.539406 141.103638 152.03363 143.117676 728.218811 169.096878 374.177429 174.054977 144.939713 205.029999 45.567276 237.115738 96.390228 278.154694 689.938599 321.159973 1613.846924 END IONS BEGIN IONS TITLE=CCMSLIB00016264201 PEPMASS=419.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214212-39-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cn1c2ccccc2c2c(N3CCCC3)nc(N3CCCC3)nc21)N1CCCC1 INCHI=InChI=1S/C24H30N6O/c31-20(27-11-3-4-12-27)17-30-19-10-2-1-9-18(19)21-22(28-13-5-6-14-28)25-24(26-23(21)30)29-15-7-8-16-29/h1-2,9-10H,3-8,11-17H2 INCHIAUX=UZMWVMXNKZSFIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264201 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264201 SCANS=259 42.033974 88.351219 55.055012 137.009872 84.080536 265.029694 84.085533 92.029999 128.049408 43.164951 143.059433 92.68779 155.062149 140.112457 170.071625 42.468319 182.074005 73.49707 197.106308 568.025818 221.080185 39.91288 224.118149 175.530075 251.131226 67.981697 320.186523 15020.900391 320.20816 80.940483 348.182465 3246.933105 349.171173 100.991844 349.201111 99.726097 419.256073 5460.45459 END IONS BEGIN IONS TITLE=CCMSLIB00016264202 PEPMASS=383.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9769489 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)(C)CCCOc1cc2c(cc1)CCC(c1nccn1C)=C2 INCHI=InChI=1S/C23H30N2O3/c1-5-27-22(26)23(2,3)11-6-14-28-20-10-9-17-7-8-18(15-19(17)16-20)21-24-12-13-25(21)4/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3 INCHIAUX=VHIJFTXYGDWRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264202 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264202 SCANS=260 41.039368 69.811829 55.054401 1074.137207 55.060699 14.229795 56.050255 72.353333 57.070221 305.642181 59.04887 260.324677 69.070244 124.602005 71.048676 98.13015 73.065201 243.214905 81.044708 113.900627 83.06044 2769.493408 83.068733 91.92569 83.085426 981.027527 87.043762 137.202164 95.059853 168.146378 96.067993 951.958679 96.083176 67.421432 101.094971 56.800446 111.082016 14.379629 115.05777 11.954926 117.070091 339.708771 120.066673 119.700249 127.05468 137.575195 129.090973 524.520264 145.064041 732.093445 157.122253 296.667694 183.092239 135.358551 196.076065 55.27689 197.106384 740.485962 198.108551 28.979015 198.113754 765.394409 199.088928 55.999931 208.097153 15.325439 209.107742 49.264778 211.123215 157.592346 212.096161 91.684631 226.110016 545.420593 226.116287 72.46032 227.108673 71.655197 227.118011 3310.914795 237.140488 24.464666 238.144379 23.719019 239.118134 152.552368 255.150589 128.076965 309.197754 578.658203 309.210022 24.420097 355.201538 2925.814209 355.223389 87.026512 356.210236 54.650764 383.233246 21658.732422 384.084076 31.209425 384.209747 43.300674 END IONS BEGIN IONS TITLE=CCMSLIB00016264203 PEPMASS=412.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=130064-18-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc12 INCHI=InChI=1S/C28H29NO2/c1-3-9-22(10-4-1)26-21-24-11-5-6-12-27(24)31-28(26)23-13-15-25(16-14-23)30-20-19-29-17-7-2-8-18-29/h1,3-6,9-16,21,28H,2,7-8,17-20H2 INCHIAUX=DBHGMZQRJDUFGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264203 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264203 SCANS=261 43.112423 10.958516 84.080864 10790.203125 110.095642 350.509003 112.111938 24091.070312 412.227509 7603.534668 END IONS BEGIN IONS TITLE=CCMSLIB00016264204 PEPMASS=410.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04418948 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2 INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28) INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264204 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264204 SCANS=262 69.032753 157.475525 75.023689 301.902161 95.028748 3202.606934 112.112091 105.116379 113.038826 432.07251 123.023796 17241.601562 123.035652 1553.260254 159.078918 191.954453 165.070312 138.042145 170.068909 87.811127 174.067017 99.994934 182.072525 319.21756 209.09671 100.070831 225.091049 2770.424805 241.085144 689.626099 END IONS BEGIN IONS TITLE=CCMSLIB00016264205 PEPMASS=582.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rosaramicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C INCHI=InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3 INCHIAUX=IUPCWCLVECYZRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264205 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264205 SCANS=263 36.001293 14.165579 39.024944 30.444475 41.039551 136.935898 46.069138 24.115559 56.049847 14.027148 58.065601 50.053719 59.049793 272.487701 67.055206 21.576433 69.034752 11.731361 69.070213 38.657383 72.081032 808.987549 73.051826 42.478947 83.049103 71.137016 83.073509 16.077047 84.082069 140.019272 85.06424 21.87393 86.059517 23.043062 87.044098 1001.259888 88.075905 287.581177 97.065216 15.633604 98.060654 37.859051 98.096512 1271.043091 98.100464 79.880959 99.103546 234.700394 99.113678 11.736736 100.075485 236.042587 113.060013 406.896484 114.092117 163.092773 115.074883 16.398197 116.070717 1468.659424 116.077484 79.926941 116.085907 13.763493 116.106842 599.145508 123.081749 25.095596 128.10408 14.221003 128.107269 13.602671 137.059448 36.524887 140.105103 14.862917 140.108612 22.044489 158.117477 2286.685303 158.134689 15.642477 END IONS BEGIN IONS TITLE=CCMSLIB00016264206 PEPMASS=430.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sarpogrelate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1 INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27) INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264206 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264206 SCANS=264 41.041271 90.050194 42.034813 794.443359 42.68713 13.475685 43.019173 116.482933 44.050434 414.197601 46.065453 86.871483 53.040745 48.687614 54.704971 17.322687 55.018383 349.463806 55.054329 125.662811 56.05022 194.071396 58.065731 11838.426758 58.071369 68.142303 58.074612 119.78891 58.600376 17.460516 67.054657 126.852028 69.034897 199.604706 69.057693 58.656307 70.065575 447.031555 72.082237 262.68457 73.028664 1118.783691 77.039345 429.193665 79.054657 826.348083 81.034828 59.589821 84.067352 55.141052 84.081184 11882.399414 84.09359 67.836845 85.088722 374.681458 86.096718 1038.907837 86.104355 54.032475 91.05455 1703.825439 92.078033 11.571342 93.073692 56.203621 95.048958 132.180695 101.023811 992.763916 102.091324 960.87561 103.054207 672.864319 105.003983 22.724548 105.069901 3156.722412 105.084496 11.615632 107.049286 1366.218262 107.090164 53.248161 109.064507 57.92083 115.054588 290.000824 117.070457 272.700989 119.049782 536.314758 119.086273 109.203239 121.064468 1840.953735 121.071167 81.09906 123.080284 234.93457 127.055138 53.532379 128.062714 146.860977 131.049957 259.717133 131.085449 306.282715 133.064529 376.246368 135.044327 55.996326 135.080536 7243.649902 135.089142 171.774109 141.069412 235.178848 144.056992 386.92691 145.063812 1025.602905 147.080841 1516.808228 147.088928 72.181587 158.068451 84.574768 158.072784 214.266022 159.080521 3424.627197 160.080307 19.495607 160.096191 27.552254 161.095123 268.241333 165.068665 80.536179 167.085907 97.042213 169.075958 64.878899 171.079956 62.60601 173.095688 473.661438 179.084778 69.710548 184.08783 67.392197 186.062317 39.594082 191.084366 35.042747 202.104965 46.130756 202.109238 112.750389 208.089447 88.980461 211.075348 26.608463 213.089233 58.972446 213.126617 69.309517 223.110611 158.477829 225.091629 65.692406 226.098129 572.981995 239.108383 129.224915 239.142883 43.789227 241.122742 286.590027 241.131073 59.7281 267.138641 811.473511 312.197632 1530.062378 330.207489 1647.899536 430.205597 122.79335 430.2229 1887.335815 END IONS BEGIN IONS TITLE=CCMSLIB00016264207 PEPMASS=476.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ulipristal acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C INCHI=InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3 INCHIAUX=OOLLAFOLCSJHRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264207 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264207 SCANS=265 43.018974 424.965485 55.055225 64.600471 67.054756 60.962246 77.0392 68.592674 79.05497 91.460999 81.070656 177.684662 83.050751 177.630157 85.065781 42.875557 89.038902 46.823559 91.054337 298.104919 93.070839 190.132736 95.086105 133.712982 97.065819 75.416275 99.080376 79.357635 105.069962 191.370132 107.04969 218.69545 107.085548 192.596619 109.0644 160.291504 111.080582 55.733059 117.070122 95.335266 118.064331 69.335388 119.085007 108.307556 120.080345 399.665192 121.065132 270.030182 122.095581 775.729126 123.080894 154.813889 128.062439 34.822681 129.068878 206.64122 131.04921 45.232277 131.084763 263.282776 133.064102 126.977646 133.071533 36.33181 133.088135 210.01738 133.101273 124.475761 134.09639 6436.199707 134.10434 144.430023 134.112381 41.072868 135.080292 177.099747 135.08606 44.66338 141.069778 134.450211 143.083069 104.826775 145.065231 124.569641 145.1017 103.947159 146.095505 52.809082 147.080338 137.280228 148.076111 137.633835 148.112183 855.453064 149.095779 34.335445 150.091949 73.11882 155.084335 51.843033 157.065125 468.04184 157.101379 41.264744 159.079605 384.291687 159.10379 51.908398 159.119553 59.026676 160.090073 46.023521 160.113052 100.884819 164.107437 51.960812 165.07074 53.746792 167.08522 98.782204 171.081329 77.837074 171.10466 37.039337 173.096207 71.439438 174.124695 52.871944 175.113785 49.919418 178.076004 73.807793 182.107101 47.190083 184.11264 42.968975 186.125397 40.622864 193.099228 52.919487 195.116211 84.369171 197.094742 112.57695 199.136047 38.231007 205.101257 42.392056 207.116867 61.291912 209.096359 63.652718 211.112244 179.468613 211.136017 48.49577 211.148102 61.87421 212.143753 49.44025 219.118423 38.620209 222.12767 118.947952 223.111252 54.640759 225.130188 87.98912 225.151489 58.570301 225.163071 41.95686 226.16011 121.767487 228.177155 62.162003 230.12851 101.976479 233.133102 39.965302 234.106369 35.407387 234.137436 70.082008 235.116394 35.833591 237.125671 96.326393 238.158157 55.594521 249.151489 121.873627 251.138702 63.62595 251.144272 158.230972 252.151596 516.904663 252.174561 58.291134 253.157501 1410.70105 261.151367 33.744427 263.165619 151.945175 264.173645 375.536926 267.161926 43.267815 268.16629 117.094414 269.156525 150.188934 272.14151 36.301197 273.150238 47.81953 273.15744 34.374229 274.158112 83.244614 277.156006 230.883469 277.161255 49.319817 278.153778 96.164322 279.162506 287.457458 280.171387 103.466782 282.185486 72.774155 288.176453 267.498657 291.162476 113.774048 292.176331 36.036736 293.175293 91.663078 294.184601 142.881958 295.169708 382.711853 302.150085 39.604618 306.184784 401.522064 314.193451 40.925346 315.198364 740.571716 316.170349 53.803738 316.212036 38.032833 317.179688 59.042416 318.216095 36.391727 329.176758 35.564835 330.188416 44.983044 332.200745 117.755791 345.208923 43.199379 346.214874 102.92131 358.21759 766.974915 372.232666 108.315033 373.240906 721.103455 374.247314 199.677689 383.227386 97.754234 386.213226 37.641663 398.243378 39.529652 398.251831 62.894314 401.234863 281.895172 416.258667 681.141724 416.262878 122.962013 434.266785 119.575203 461.257019 71.481636 476.281555 64.995483 END IONS BEGIN IONS TITLE=CCMSLIB00016264208 PEPMASS=425.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WAY127093B racemate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1 INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29) INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264208 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264208 SCANS=266 43.03096 101.593948 45.045525 135.805496 46.065968 24.154783 55.054848 17.140261 56.014164 193.323502 67.054657 20.588293 69.069801 58.304142 73.040176 1192.204102 80.049904 180.800903 82.031334 43.299141 84.044022 23.779701 89.038628 144.666245 91.054184 247.253098 93.057632 3554.807373 93.973839 10.365058 99.05542 4690.097656 104.049744 145.993484 107.061615 79.556839 117.03231 191.026245 117.06955 72.409393 119.048775 414.095215 119.05584 58.029713 122.037209 32.927074 123.040657 19.771864 123.045174 51.244144 125.060104 65.279343 127.055534 44.13467 132.044449 1026.778931 135.031052 76.471985 135.041809 12.121922 135.055328 39709.007812 135.06514 44.651146 135.070221 154.319214 135.094742 10.802992 135.393692 23.384689 135.855576 22.176432 136.050049 69.826813 136.071808 51.093685 136.158051 32.05722 136.463058 11.44074 136.537857 29.73712 136.699249 12.928158 145.063721 81.061913 146.06041 218.616486 147.045303 115.101357 149.047775 232.966125 149.058548 341.672455 151.075439 913.875549 160.039536 1293.783081 161.037003 17.835447 162.067917 1435.547729 162.078506 95.283295 164.079285 34.590527 173.072891 187.748413 174.055206 607.610107 175.062988 156.664368 176.070602 281.711914 177.041824 301.949921 177.055481 689.68158 180.101028 122.431297 181.096405 788.771851 192.065308 1103.913452 203.108551 28.45586 203.11853 663.021423 205.097672 365.010101 206.082474 75.39267 219.139801 106.249626 223.107819 6743.386719 223.122467 39.422646 224.123672 41.636703 239.09021 20.278587 245.115387 41.309807 246.118515 46.111423 249.160507 240.357391 273.160889 49.953873 291.170349 12624.244141 291.188721 27.027264 291.19696 51.633148 292.918945 22.846592 314.150818 26.304934 357.157288 52.611889 END IONS BEGIN IONS TITLE=CCMSLIB00016264210 PEPMASS=355.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(S)-ROSCOVITINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24) INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264210 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264210 SCANS=268 41.039265 30.4639 55.054516 321.894226 56.050846 154.257492 65.038437 657.69397 72.081528 24.787848 82.040337 57.863991 90.735504 13.943238 90.88308 55.30246 90.89859 68.3815 90.997444 66.048836 91.054214 26203.556641 91.062325 87.246368 91.067719 169.510681 91.331314 23.501011 91.678246 17.062363 91.814629 27.47035 91.877197 15.764719 92.714607 10.725064 106.065094 371.200806 108.042648 140.605515 134.044739 473.533966 146.046341 97.153618 147.067978 32.724121 149.082352 58.036388 150.06456 2073.493408 151.06282 46.243164 162.077255 58.708569 163.072739 429.726471 172.086899 48.870327 174.077057 13.865422 175.072479 93.416588 176.096802 78.466911 177.088806 69.237701 177.098587 38.436108 189.086792 36.837341 191.104202 1334.099976 192.10054 73.722855 192.112503 1408.066406 193.081436 73.523727 203.106445 13.299278 204.110336 52.727627 205.113327 93.518059 205.119965 353.92215 205.129501 73.202614 217.1203 311.439575 219.135727 45.976444 224.091965 41.232952 231.136063 449.528046 231.144379 51.204453 233.150848 6104.79834 233.17012 25.131083 234.150497 612.98645 235.062805 22.591202 235.128967 297.123627 235.164932 71.18515 240.113724 114.220497 241.11969 3918.224609 241.130859 81.664902 241.140259 86.229332 246.153519 60.473751 247.164841 99.987228 248.149612 68.000793 249.14769 72.739014 263.163544 38.851944 264.16983 117.704781 277.177277 42.58033 282.159729 288.454315 283.166748 5537.339844 283.185913 84.694008 295.166473 494.85376 296.153046 40.91761 313.166687 11.403771 313.177399 1248.13855 314.172058 72.916931 314.185394 10.081346 337.213013 974.68689 337.224792 88.707085 338.197601 116.762978 338.225647 24.552444 355.203918 72.934738 355.22403 5321.875977 356.220551 34.451752 END IONS BEGIN IONS TITLE=CCMSLIB00016264211 PEPMASS=373.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Populin [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC1OC(Oc2ccccc2CO)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2 INCHIAUX=HHSKNLJWHGXWPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264211 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264211 SCANS=269 39.693977 11.0 43.019291 251.0 45.034611 113.0 53.038757 460.0 69.03421 208.0 71.048355 187.0 71.452194 11.0 77.038872 2053.570801 78.124924 46.0 78.573959 50.0 79.054749 2599.0 81.03405 398.0 85.028069 230.0 91.054184 324.0 95.050087 444.0 95.087036 38.0 99.190414 11.0 103.039024 95.0 105.033676 5952.0 105.04541 123.430717 105.049652 277.569275 105.057594 92.0 105.070473 124.0 105.99012 48.0 106.658966 13.0 107.032364 80.0 107.049217 11084.758789 107.055168 240.240952 107.064072 217.0 107.693077 46.0 107.727303 35.0 107.733826 38.0 107.947487 36.0 107.986656 13.0 108.043785 70.0 108.362358 25.0 114.781914 11.0 121.028259 85.0 121.064552 87.0 125.094643 115.0 129.065796 90.0 131.050369 127.0 135.04303 118.0 141.069748 112.0 143.085968 123.0 145.064163 238.0 152.240051 11.0 157.066208 94.0 159.082336 93.0 179.060577 95.0 187.077942 120.0 187.095123 11.0 189.057343 98.0 203.072739 79.0 207.06488 84.0 215.050583 11.0 231.07254 196.0 231.083511 11.0 233.071793 127.0 249.076492 191.0 267.091614 92.0 280.269104 11.0 318.518768 15.0 438.328247 11.0 447.09201 11.0 739.605347 11.0 1008.181702 11.0 1129.636108 48.0 1295.152344 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264212 PEPMASS=386.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acumapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-n2ncc(C(=O)c3cccc(C#N)c3)c2N)cc(C(=O)NC2CC2)cc1 INCHI=InChI=1S/C22H19N5O2/c1-13-5-6-16(22(29)26-17-7-8-17)10-19(13)27-21(24)18(12-25-27)20(28)15-4-2-3-14(9-15)11-23/h2-6,9-10,12,17H,7-8,24H2,1H3,(H,26,29) INCHIAUX=VGUSQKZDZHAAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264212 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264212 SCANS=270 41.039036 29.192141 51.023289 52.089481 63.022839 261.825439 68.012329 54.439213 75.022644 135.42421 77.038368 353.982239 79.053894 156.126724 79.061333 59.833858 89.038933 2337.384033 90.046539 58.117985 91.054985 92.112816 94.065208 80.681633 95.0242 176.471664 102.033913 1426.780029 104.049835 875.916809 116.049873 110.733025 116.063492 31.648277 118.04129 89.098663 118.065727 89.817101 120.044838 385.90976 122.060242 81.204567 129.044785 139.155563 129.054031 71.422379 130.029037 4715.84082 130.040283 1173.105591 131.060638 298.734894 133.077164 29.05917 143.060059 125.095482 146.083633 64.139366 155.060379 113.81646 157.07605 69.418236 159.055542 58.068687 170.072357 334.323456 171.070953 80.608322 171.079453 1114.491333 173.069992 26.92062 182.047775 97.881561 183.05426 125.30275 198.061234 26.385559 198.0681 193.457794 199.07312 546.679321 201.068634 61.195606 226.062836 107.158257 229.077682 148.166458 255.076965 26.012547 256.085602 108.702698 273.113251 73.819756 274.096832 197.380646 284.078369 135.80777 286.096893 131.774933 299.093964 128.116974 300.080444 72.383011 300.096985 236.181229 301.108063 2237.963379 302.092041 135.193756 312.077515 226.903442 329.103088 4594.42627 329.117096 56.441311 329.125427 39.119591 386.160614 72.32103 END IONS BEGIN IONS TITLE=CCMSLIB00016264213 PEPMASS=485.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fedovapagon [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34) INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264213 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264213 SCANS=271 165.099289 426.190308 343.143341 173.075516 485.252411 872.83252 485.281494 30.747513 END IONS BEGIN IONS TITLE=CCMSLIB00016264214 PEPMASS=415.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxabolone cipionate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2OC(=O)CCC1CCCC1 INCHI=InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3 INCHIAUX=KHKDIUPVDIEHAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264214 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264214 SCANS=272 43.054718 116.074211 53.039391 169.646744 55.05492 1976.100464 67.054779 481.587006 69.069511 304.445618 71.087166 341.589264 77.036758 100.957695 79.054268 2557.037842 79.060799 135.99295 81.061478 73.985901 81.069733 677.155457 83.04879 238.947296 91.053757 466.307251 93.070877 290.307587 95.047806 128.742111 95.085655 471.856384 97.101387 741.308289 99.04409 410.933563 107.085464 1833.736938 111.044479 200.774017 119.084839 170.674591 121.101189 158.046005 125.060684 368.972748 125.096626 270.420776 131.08522 98.643044 135.116043 150.261597 137.059204 148.268646 147.116333 106.724304 159.084396 167.801865 159.114639 134.215576 205.158676 76.113167 213.16008 73.784416 219.142456 136.685349 237.163406 99.505379 247.169449 153.717255 247.206482 113.766609 255.174622 290.130615 273.187592 283.82019 291.195984 3693.737305 321.232269 10.614842 END IONS BEGIN IONS TITLE=CCMSLIB00016264215 PEPMASS=356.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-tert-butyl isoquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCc1c(O)cc(Nc2c3ccc(Cl)cc3ncc2)cc1 INCHI=InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24) INCHIAUX=ZVMMVSSEAMUNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264215 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264215 SCANS=273 77.038506 827.536072 78.033775 953.490662 92.04924 111.988403 104.048401 147.486786 106.027855 207.498383 154.064102 275.838989 162.009262 274.539612 176.027496 94.495171 177.033844 2490.771729 179.031952 467.902069 189.022079 87.523514 190.041656 1049.305542 204.021729 912.686951 205.019165 213.146576 207.015488 89.506119 220.098846 180.976166 238.043503 123.036728 247.086319 110.960052 248.090881 484.128204 255.070328 336.607666 282.961212 55.018684 283.062927 20924.4375 284.090454 49.474552 END IONS BEGIN IONS TITLE=CCMSLIB00016264216 PEPMASS=317.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=racemic-Timolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264216 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264216 SCANS=274 39.023079 506.173309 41.038902 1106.336304 42.034103 98.551849 44.049889 304.192352 45.033268 471.694763 45.974648 171.286209 56.038418 32.87318 56.049431 13677.178711 56.057518 94.073044 57.03339 480.501434 57.048172 68.447441 57.069965 12387.207031 58.065407 639.133179 58.994976 75.87886 59.989925 756.208862 62.005974 135.78714 69.044662 930.617065 69.053192 97.774841 71.990532 475.096313 72.043877 42.584763 74.005836 3398.752441 74.059982 29940.353516 74.069855 202.809784 74.449471 18.66678 74.528442 34.55864 74.749207 50.371754 74.824203 23.604223 74.99968 49.658855 75.056816 167.510025 76.022034 157.441345 84.98613 85.283157 85.053307 158.92276 86.004951 41.167339 86.059708 1742.393921 88.021996 76.951035 92.034927 102.276375 95.026085 72.030441 98.004547 87.807854 99.000633 577.775513 100.07328 80.200134 101.016403 587.051697 104.015297 105.120598 112.06266 131.957611 113.070877 8390.657227 118.034462 137.428741 124.048538 64.542717 126.996178 924.305542 127.990646 391.246735 130.006088 352.697449 130.121506 174.48111 132.010788 124.738602 144.022583 9384.288086 144.043365 49.232285 144.764816 10.480078 145.042572 1435.181519 146.01915 78.28373 158.041214 173.711365 158.092499 402.678284 159.022339 514.099792 168.075378 19.979052 170.039322 191.846527 172.054199 929.719543 180.076767 151.186646 187.039642 97.725349 188.048981 16423.916016 188.065079 90.849915 188.880127 18.600376 190.044113 335.739563 200.049728 381.106049 214.065277 283.117493 232.076019 133.714417 243.089554 1108.77771 244.074829 13304.379883 244.878021 10.677981 245.086395 370.627899 245.099701 54.373287 245.193329 17.892868 245.320297 32.14703 261.101288 6437.992676 261.143402 28.255302 317.167908 356.680664 END IONS BEGIN IONS TITLE=CCMSLIB00016264217 PEPMASS=350.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pancopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(Cl)cc(C(=O)NC2CN3CCC2CC3)c(OCC2CC2)c1 INCHI=InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23) INCHIAUX=DBQMQBCSKXTCIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264217 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264217 SCANS=275 38.015102 129.635422 39.023628 572.548462 41.038101 78.907669 42.033466 216.65181 44.050041 267.376404 51.210747 23.509302 53.03867 1100.109253 53.045227 103.083611 54.033569 133.854111 55.054344 17344.132812 55.063293 50.72179 56.049885 1240.092407 56.141449 46.799469 58.064964 123.31604 67.041443 138.309479 67.054337 256.247345 68.049042 777.203247 69.057381 267.740631 77.039787 142.752426 79.054092 1157.31311 80.049622 604.300354 81.069992 3158.95459 82.065109 6591.307617 82.074257 179.150314 83.065056 293.846954 84.080887 1544.70459 85.076332 98.179512 91.053757 477.671265 93.057953 194.717865 93.069733 465.272522 94.066017 494.618744 96.080902 888.329529 97.039856 185.615875 98.096367 1065.142334 100.077011 56.223186 107.073021 256.288055 108.080833 1764.041016 110.096252 11201.371094 110.112114 90.753906 111.066154 45.732521 111.091911 340.38266 112.112183 446.277771 114.009903 585.798035 122.096832 668.728333 124.97805 67.048752 126.010376 60.514271 127.122879 21130.970703 127.13797 242.860107 127.809761 10.805836 128.012283 28.773531 128.02356 97.989876 128.106949 2748.869629 132.079468 118.87587 134.097916 36.066555 136.11232 640.973206 139.123077 434.491669 140.107071 201.644836 142.005859 338.039032 143.07283 49.42136 152.141281 53.173317 153.020584 74.244164 153.102264 12780.683594 153.115524 65.376945 154.411163 29.870007 154.437775 15.327473 156.021576 350.990356 160.075043 181.927887 164.143494 607.034851 168.020813 121.069054 169.016342 534.061768 170.000504 7626.577148 170.035797 66.345955 171.011826 153.530319 171.996765 1166.962891 177.13887 65.727905 180.024261 59.400917 181.015884 437.82428 181.169922 7701.288086 182.001358 1204.839355 182.038147 465.062836 182.153198 289.162811 182.973618 15.482378 183.032776 53.895817 183.995804 168.419922 187.027023 599.298462 187.087463 63.642452 188.07074 90.371597 190.087051 255.399857 196.052521 371.588898 198.051392 66.429398 210.06749 247.102859 211.026154 160.952988 217.097153 71.368225 223.062073 490.003204 224.047348 2886.01123 225.062378 159.91954 231.416306 11.4978 248.070526 65.143028 274.152802 293.420929 279.085876 100.21122 280.091766 70.208626 294.100372 351.82016 296.115753 9737.233398 296.176849 52.055309 296.194061 16.716049 307.159302 84.854492 308.10025 44.097675 308.115814 4197.338867 309.115021 343.998718 314.187073 327.223602 350.162933 10020.719727 350.181061 111.370201 END IONS BEGIN IONS TITLE=CCMSLIB00016264218 PEPMASS=423.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6307307 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(OCC)C(CNc1c(C)nc(C)cc1)c1cc(OC)c(O)c(C)c1 INCHI=InChI=1S/C21H31N2O5P/c1-7-27-29(25,28-8-2)20(13-22-18-10-9-15(4)23-16(18)5)17-11-14(3)21(24)19(12-17)26-6/h9-12,20,22,24H,7-8,13H2,1-6H3 INCHIAUX=JARRYTSQOHKAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264218 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264218 SCANS=276 45.034081 52.91309 55.017117 22.556822 64.979004 351.868103 77.038597 147.167496 78.033058 51.820625 79.053635 403.310577 80.048805 108.176758 80.973579 949.406555 82.832726 34.116734 82.988831 103.582588 90.994408 659.484375 91.053841 434.504303 93.010231 73.772354 93.055962 63.336876 93.070091 201.620682 94.065262 628.920959 96.079948 246.501923 98.984032 456.249603 103.054298 456.640289 104.051903 93.683838 105.06974 765.212097 106.064873 1124.612061 107.048523 119.483276 107.052979 32.948868 107.059875 55.461563 107.072876 3072.438477 107.087624 161.207031 108.069458 36.537941 109.004654 1374.858032 109.06488 261.807373 111.021362 51.612896 112.998459 55.860661 115.053246 119.833435 117.069351 196.815384 118.064789 139.766281 119.049561 24.875601 119.060722 65.035164 119.072937 705.969238 119.083839 60.356659 120.057388 131.024185 121.041054 52.680874 121.063972 466.179138 121.075745 5426.04541 121.086449 72.314758 122.07328 99.189682 123.078812 181.119629 123.091599 3432.879639 123.098946 64.114693 128.458282 41.526981 131.048691 365.584595 131.087219 152.956955 132.067093 153.693848 133.064545 958.783203 133.07608 817.10675 135.080795 649.740845 135.091766 8936.512695 135.105606 204.284042 136.05191 452.818329 136.093323 39.218563 145.066269 66.200142 146.08345 127.200592 147.080673 369.795685 147.091583 1592.365479 147.101212 55.380547 148.05069 188.887924 149.058319 213.386063 151.075485 5695.44873 151.083588 91.414566 159.079941 312.600098 161.095642 144.525833 163.061676 44.216927 163.075287 3433.183594 164.076752 29.392248 165.090469 2106.128418 167.024368 32.257217 167.037506 809.457336 179.02533 87.481911 179.10585 123.941849 181.041321 105.351372 185.034866 36.404308 185.047775 5726.327637 185.055893 30.609825 185.065887 44.124138 186.184998 21.244923 191.106125 290.487976 195.02121 658.35437 196.031921 26.634735 197.036667 563.840088 201.032715 175.644302 203.058075 96.106384 209.037277 237.424103 211.052505 1440.610352 211.065002 36.522976 212.026291 95.159073 212.045517 20.486713 213.031631 591.036377 213.080246 57.624943 215.046295 229.782883 223.054184 262.630524 225.059921 29.971359 225.067963 232.964706 227.047485 1465.9021 229.062637 4471.73291 229.07489 163.325974 230.039154 58.670681 232.051834 72.449211 233.057281 439.181763 240.057144 25.80191 241.063858 515.401367 245.057205 4705.840332 245.069977 138.872345 245.092712 22.323366 253.134872 128.849869 255.076843 309.459381 257.085114 74.971428 257.092865 1231.943237 257.105042 91.479111 258.065704 61.877209 260.077301 119.141747 261.087708 561.117432 269.091003 135.293655 270.137146 363.191681 271.107391 22.205999 273.088593 2433.028809 274.100494 64.460587 285.159485 3399.55127 285.177429 22.316017 286.170166 48.505768 288.110382 31.100346 289.118744 755.435486 301.119019 1556.028442 302.135101 74.51194 349.130707 2845.553467 349.149872 89.195976 367.141296 1116.250244 395.173615 3775.234619 395.195709 101.28051 395.200439 55.758366 423.204498 8297.050781 423.224274 133.845749 424.01358 22.84816 424.052887 19.498207 END IONS BEGIN IONS TITLE=CCMSLIB00016264219 PEPMASS=391.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZK-91296 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OCc4ccccc4)ccc3)c2c1COC INCHI=InChI=1S/C23H22N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h4-12,25H,3,13-14H2,1-2H3 INCHIAUX=WFPXOWCKXUEKCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264219 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264219 SCANS=277 91.053947 2626.53418 91.060394 96.448479 91.070541 29.122314 121.064911 38.393745 155.059891 210.787155 157.078964 25.068188 184.063278 1716.06604 195.054047 93.976357 196.062897 134.558517 212.057083 332.459167 223.048264 56.478519 239.044769 341.870911 240.05246 2379.434326 240.065842 14.272136 241.045975 15.669855 253.058868 115.129204 254.068268 223.557892 257.107819 123.485214 268.084045 267.929657 268.092133 40.210968 273.137421 265.998535 275.120117 40.713703 285.101532 1135.526855 286.117188 36.615185 286.162994 18.422506 303.114594 25.769705 313.096985 70.393021 317.126038 148.184128 331.098938 16.36832 331.106628 694.839966 345.120972 55.224449 345.12793 46.391865 END IONS BEGIN IONS TITLE=CCMSLIB00016264220 PEPMASS=413.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nitrofenac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCO[N+](=O)[O-] INCHI=InChI=1S/C18H18Cl2N2O5/c19-14-7-5-8-15(20)18(14)21-16-9-2-1-6-13(16)12-17(23)26-10-3-4-11-27-22(24)25/h1-2,5-9,21H,3-4,10-12H2 INCHIAUX=CQVHWLHWUZRTQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264220 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264220 SCANS=278 37.007404 95.0 38.963554 83.0 41.039478 125.0 43.081604 11.0 50.837082 107.0 55.054398 143.0 56.089394 73.0 61.169174 95.0 61.225693 71.0 71.047577 145.0 89.3116 102.0 91.052155 120.0 94.686028 85.0 95.1987 52.0 103.042084 87.0 104.049553 187.0 106.064056 260.0 116.05069 110.0 117.854492 11.0 163.249588 11.0 177.490219 119.0 178.064011 244.0 180.081894 673.0 190.106522 108.0 192.799057 52.0 198.933685 11.0 201.032562 94.0 201.097153 11.0 207.06398 194.0 207.099091 90.0 212.000778 76.0 214.041626 12952.764648 214.054703 49.0 214.075378 37.0 215.076172 63.0 215.502487 63.0 215.77002 26.0 215.836929 27.0 216.005402 28.0 216.039413 2051.667725 216.217819 16.0 216.227066 37.0 216.296356 23.0 216.476562 49.0 216.515839 42.0 216.920456 33.0 217.003738 12.0 217.031509 11.0 217.638138 12.0 217.779495 91.0 218.062363 94.0 221.115845 104.0 241.58107 91.0 241.756866 26.0 241.947388 18.0 241.970261 76.0 242.03598 15133.035156 242.055161 148.506851 242.299301 56.0 242.7836 11.0 242.876602 26.0 243.395782 12.0 243.75856 55.0 244.033264 2730.402832 244.256592 77.0 244.46283 31.0 244.632294 16.0 244.858353 12.0 245.650345 48.0 249.004578 83.0 249.994415 94.0 250.001877 63.0 250.018738 1616.163086 251.032364 241.516052 252.015152 811.0 260.046478 95.0 275.019196 51.0 276.717407 11.0 277.004639 6668.073242 277.019592 227.13208 277.028412 92.0 277.237579 11.0 277.99295 161.0 278.04361 76.0 278.785248 49.0 278.992462 110.0 279.001434 1675.864624 279.023956 51.0 279.412354 62.0 284.073242 25.0 284.086456 263.0 287.99118 27.0 291.823273 11.0 295.016632 1128.0 295.996765 96.0 297.015015 223.111115 308.022064 14.0 337.063873 1310.988525 338.054993 80.0 338.361145 29.0 339.060486 480.547302 339.115631 35.0 343.802704 126.0 355.091248 84.0 368.977753 11.0 369.065247 98.0 443.41333 11.0 490.547577 11.0 499.970612 23.0 535.981812 11.0 554.967468 11.0 620.196533 11.0 884.705139 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264221 PEPMASS=332.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flazalone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1 INCHI=InChI=1S/C19H19F2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3 INCHIAUX=PPQZABOURJVKNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264221 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264221 SCANS=279 42.034439 472.831482 43.01823 112.088112 43.679279 13.322101 44.049717 11989.369141 44.054214 84.515503 44.05793 98.622948 45.047356 62.733765 49.057713 17.417624 55.01786 15177.885742 55.027294 65.576775 55.235168 10.42609 56.054832 36.179729 68.996033 58.886185 74.059044 30.492506 75.022865 60.717995 77.038101 900.833801 77.596909 34.677814 95.028831 464.294769 97.044579 184.412476 101.037819 104.069473 103.054024 6064.008789 109.044533 2562.990479 109.064781 13.131249 113.039009 60.238411 121.044258 129.004837 121.102516 37.354122 123.023888 3351.042725 123.035667 286.363953 123.060066 2596.665771 123.06765 63.305969 123.075996 33.989658 127.051743 112.179855 127.63662 32.388458 131.048676 189.299332 133.044815 4826.307617 133.059128 130.097839 139.056244 266.613251 146.054565 52.018227 147.060379 161.436249 149.058609 54.032055 150.045654 56.208115 151.055161 16413.830078 151.069336 42.715878 151.825256 10.197349 152.188553 12.091231 159.054825 83.540436 175.055145 179.95816 182.097336 376.468231 233.074829 84.841545 241.08551 19.859665 253.083023 200.279755 271.092804 814.305664 END IONS BEGIN IONS TITLE=CCMSLIB00016264222 PEPMASS=428.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RANOLAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1 INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29) INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264222 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264222 SCANS=280 41.038692 58.064751 42.03437 653.67926 44.049641 415.52832 55.041584 75.354225 55.053947 102.892975 56.04969 1963.784302 58.06522 1991.17981 59.048634 53.231796 65.038918 36.83392 67.053276 56.173645 68.049629 392.074036 69.043007 58.662632 70.064934 8411.727539 70.075325 144.074112 71.047836 58.365017 71.061142 119.769981 72.044624 291.253204 72.080391 450.567322 74.06189 131.304657 77.039215 196.787125 79.054329 288.661285 80.049011 124.959053 81.044479 82.187775 82.052216 131.536835 82.065063 949.858948 83.060257 1054.416992 84.045776 97.448135 84.080086 586.386475 85.076118 770.381592 85.087326 82.697845 85.11982 19.60219 86.061089 153.00885 86.084068 255.991959 91.053978 257.068512 93.069939 48.636372 94.064636 179.415985 95.049271 316.222076 95.060829 54.265724 96.044205 162.720139 96.068268 158.69046 96.081528 656.886963 97.07592 5885.602051 97.089706 125.860283 98.059593 575.644409 98.072464 84.055519 98.083817 17252.388672 98.091187 157.46875 98.101974 127.885109 98.705956 13.184724 98.981674 27.993811 99.081352 258.410889 100.075516 1061.946289 100.100174 174.248428 101.107071 1323.411011 102.091728 84.991707 103.05484 152.646805 105.070236 566.192749 107.048859 254.02977 108.080376 85.358833 109.064087 180.158356 109.076851 93.14666 110.035637 82.525612 111.091507 4370.191895 111.101936 56.07925 112.075027 745.161255 112.092827 38.55471 113.107155 5881.678711 113.120018 93.804283 114.091736 322.554993 114.102638 169.515198 119.048538 287.549133 120.079674 146.604294 121.02887 143.9133 121.065239 295.954651 122.035789 1547.325684 122.094704 227.634323 124.098412 538.670715 127.122208 220.153641 133.065323 130.090286 134.096802 869.628845 135.082672 215.094635 137.060226 542.17749 137.107224 372.428955 139.086563 174.141495 139.12381 524.279785 140.093445 179.99733 147.043488 222.246735 149.059708 335.980255 151.039108 87.955139 151.074081 67.972031 155.117874 3624.283936 156.126785 96.503632 161.061172 274.273621 163.075394 445.317657 179.070267 1419.749268 186.094711 124.39286 188.106461 128.624268 191.120483 156.545837 203.116135 47.110188 204.121994 77.321945 205.134888 65.46431 217.135651 102.19545 222.112778 103.274948 224.128693 682.72821 236.128418 311.94754 245.152496 299.311462 247.14682 67.146439 248.152908 333.809814 260.1763 992.187988 261.160767 167.135391 261.176392 81.052544 263.13736 167.800217 264.145355 584.930786 264.153625 28.610731 265.144836 62.444527 277.153809 165.712143 279.169678 10920.001953 279.190704 144.748993 280.102722 17.688314 286.190857 359.975952 304.191071 163.843628 304.202454 962.704529 410.244446 183.987045 428.254272 8408.697266 428.278839 14.56424 429.289124 47.057224 END IONS BEGIN IONS TITLE=CCMSLIB00016264223 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9379721 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CC1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)C1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)20(27)13-15-9-10-25(14-15)11-12-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,15H,9-14H2,(H,24,29) INCHIAUX=CDSXVZDXGVYHLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264223 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264223 SCANS=281 90.033508 422.06134 123.025406 297.746765 123.03907 41.300995 144.04454 84.449654 145.037033 243.990005 145.040543 190.389038 146.023468 11803.820312 146.927628 12.239384 171.053848 36.192028 189.065994 15447.650391 189.080399 100.3228 189.100357 32.93412 189.953369 11.273745 190.265411 10.522849 191.104736 48.741062 192.112442 128.224869 195.088348 10.914072 208.113068 662.707947 210.790421 10.311386 379.159821 18.228374 396.172333 926.405151 396.206543 36.483727 397.17572 1055.203247 397.217407 54.141735 398.185822 112.299828 398.758301 11.700823 END IONS BEGIN IONS TITLE=CCMSLIB00016264225 PEPMASS=377.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL363815 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(Cl)cc1F INCHI=InChI=1S/C17H11Cl2FN4O/c1-2-16(25)23-9-3-4-14-10(5-9)17(22-8-21-14)24-15-7-12(19)11(18)6-13(15)20/h2-8H,1H2,(H,23,25)(H,21,22,24) INCHIAUX=BYJCHKAVUQQEQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264225 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264225 SCANS=283 43.018017 66.592461 55.017662 651.734619 92.048492 131.515854 93.034523 100.109917 107.060043 131.92041 108.045311 45.488319 109.065216 52.451828 116.048798 65.107147 117.045006 242.797226 117.05722 36.297501 119.060783 194.786469 123.997597 39.389957 133.063995 44.215099 134.048264 152.79744 134.068527 98.537514 134.956879 41.722092 144.054901 459.282898 145.00975 74.424126 145.040497 105.22718 189.963043 44.391186 198.066071 134.619461 241.353333 33.470898 254.071899 87.658813 260.039276 45.316303 268.050781 234.217499 268.065552 83.652435 269.034424 108.924187 272.034668 52.732605 286.041687 32.855846 287.0047 52.407768 287.050903 117.73275 289.042603 94.730469 295.004791 119.469543 302.01059 225.72673 302.018005 40.102257 304.003967 209.937637 306.000275 135.64006 307.096405 146.400177 307.102112 35.839558 321.011292 587.003357 322.063232 179.311035 322.33078 17.128544 323.008331 208.002182 323.024445 1611.263062 323.039459 124.235603 324.009552 2519.336426 325.022583 304.60022 326.007477 630.232239 329.035492 23.263363 335.027954 64.864105 341.062805 152.294769 349.003693 87.775635 349.039032 467.626373 349.049011 13.427313 357.031342 459.67569 377.008881 31.109907 377.022034 152.689697 377.036682 16689.083984 379.033203 4942.950684 379.060638 28.242685 END IONS BEGIN IONS TITLE=CCMSLIB00016264226 PEPMASS=416.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=186392-43-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON(C)C(=O)C(O)C(Cc1ccccc1)NC(=O)c1cc2c(ccc(Cl)c2)[nH]1 INCHI=InChI=1S/C21H22ClN3O4/c1-25(29-2)21(28)19(26)17(10-13-6-4-3-5-7-13)24-20(27)18-12-14-11-15(22)8-9-16(14)23-18/h3-9,11-12,17,19,23,26H,10H2,1-2H3,(H,24,27) INCHIAUX=WEQLRDLTRCEUHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264226 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264226 SCANS=284 62.059784 120.501358 65.040184 32.521969 91.054131 1163.745728 91.062042 92.71199 103.053337 147.348602 105.070015 173.981842 112.112434 23.819035 115.053719 447.73703 117.057396 549.902039 120.080376 1115.211426 122.999611 1607.69043 124.996529 261.645142 128.052185 48.387051 130.064163 145.385635 132.080582 2549.358398 132.095825 47.227249 132.101288 43.180843 133.063965 415.460815 143.048676 202.527985 144.081543 55.914585 150.0103 2505.426514 150.091812 1263.467163 152.008072 251.349777 152.025894 174.97995 152.032669 25.762163 154.02301 66.742226 158.060257 167.57254 168.019882 52.32272 173.080536 30.079369 177.993668 61.156094 178.0056 16838.992188 178.021255 135.71788 178.027481 21.459574 180.002716 2202.270996 239.140137 134.716034 283.097809 41.254936 309.075012 74.419312 327.088409 344.770264 329.086945 100.414642 END IONS BEGIN IONS TITLE=CCMSLIB00016264227 PEPMASS=354.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=158020-82-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(-c2nc3c(c(CC)nn3C3CCCC3)c(=O)[nH]2)ccnc1 INCHI=InChI=1S/C19H23N5O2/c1-3-14-16-18(24(23-14)12-7-5-6-8-12)21-17(22-19(16)25)13-9-10-20-11-15(13)26-4-2/h9-12H,3-8H2,1-2H3,(H,21,22,25) INCHIAUX=MFKZGAAAKCDLHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264227 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264227 SCANS=285 39.02338 83.077042 42.034298 371.512817 53.038361 99.327888 55.055981 74.665398 56.049408 45.249401 65.039139 100.176987 66.03373 393.635559 67.041527 314.01535 67.054298 71.066887 68.014885 140.204605 68.04921 361.709564 71.06044 233.606995 78.033798 2723.143555 80.049774 446.428589 82.051689 59.300781 82.065041 634.715637 93.045006 1265.647705 94.028854 2642.55127 94.034569 32.675182 94.040894 21.650242 95.023537 66.192734 95.0606 60.90662 96.04409 728.733398 96.050331 31.52026 105.044594 73.04332 108.044617 456.832001 110.034645 200.451019 110.071159 907.050903 121.017227 72.819969 121.039505 6521.783203 122.023361 13622.547852 122.034058 50.594341 122.039978 118.08448 122.060349 87.639175 123.021149 51.629688 123.034119 48.083817 123.042999 720.122986 123.055267 1329.828125 123.066231 44.44928 124.064087 67.488205 124.0877 64.338356 132.053726 90.415848 133.039764 67.844208 134.065643 31.24024 136.050735 382.863831 137.082184 3173.852539 137.525589 10.59674 137.862198 101.737015 137.875183 63.855957 138.037506 63.295799 138.06601 22894.214844 138.226379 11.112501 140.034088 802.570496 145.07489 43.33506 148.050552 59.241772 148.088089 126.784935 150.042984 97.77224 159.086334 36.803387 163.061264 148.058945 165.077377 182.497131 187.097549 150.81163 188.119797 36.400547 199.098694 80.747574 201.07869 89.252411 202.08725 73.842545 203.092773 139.333313 206.128342 38.028568 212.092255 149.019806 215.093536 258.705902 215.110718 29.060987 230.08786 23.524548 230.103546 721.136963 240.087845 61.072521 242.083481 12.606585 242.1017 49.497097 243.068802 20.548651 243.075668 133.564026 256.081238 193.863297 257.096802 71.997513 258.077484 73.962914 258.097961 25836.578125 258.109924 29.136026 259.087463 36.425873 259.112976 69.167068 259.13385 85.689339 259.164917 10.805407 259.248871 17.418177 260.089935 15.978643 260.636292 20.140598 270.096954 52.747494 286.129547 1167.930786 298.166931 119.373283 325.152008 256.324341 326.16037 14318.21875 326.174683 53.038757 326.19754 21.451923 327.151001 163.04187 327.18457 141.436523 327.605835 28.032181 328.034363 14.336133 354.17099 43.720432 354.192078 4631.623535 354.226227 72.722458 END IONS BEGIN IONS TITLE=CCMSLIB00016264228 PEPMASS=387.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PDE IV-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1 INCHI=InChI=1S/C20H23ClN4O2/c1-12-18-19(24-20(21)22-12)25(13(2)23-18)11-14-8-9-16(26-3)17(10-14)27-15-6-4-5-7-15/h8-10,15H,4-7,11H2,1-3H3 INCHIAUX=BVRVGGHTZPRZDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264228 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264228 SCANS=286 69.069321 233.931946 79.054939 239.264984 94.04071 1976.147705 105.033325 97.425087 109.06292 226.713623 122.036095 4627.322754 122.044579 122.874146 137.059601 28876.300781 137.07222 148.701202 187.092178 19.654964 205.12262 5604.405273 205.131149 115.804367 END IONS BEGIN IONS TITLE=CCMSLIB00016264229 PEPMASS=385.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Toborinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)cc1 INCHI=InChI=1S/C21H24N2O5/c1-26-19-7-3-14(9-20(19)27-2)11-22-12-16(24)13-28-17-5-6-18-15(10-17)4-8-21(25)23-18/h3-10,16,22,24H,11-13H2,1-2H3,(H,23,25) INCHIAUX=BYKYPZBCMBEEGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264229 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264229 SCANS=287 79.054985 974.483215 91.054031 4138.405273 93.068062 111.670326 106.041206 1393.243164 107.048889 10660.071289 109.451828 25.292919 151.075439 60263.839844 151.090179 222.287949 END IONS BEGIN IONS TITLE=CCMSLIB00016264230 PEPMASS=305.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Org-9935 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2sc(C3=NNC(=O)CC3C)cc2c1 INCHI=InChI=1S/C15H16N2O3S/c1-8-4-14(18)16-17-15(8)13-6-9-5-10(19-2)11(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,16,18) INCHIAUX=KIYDKXDCNSPKQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264230 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264230 SCANS=288 41.038383 23.28998 56.049854 24.140368 68.049629 48.498318 95.058441 29.594574 96.043816 51.55006 107.047836 45.773777 111.054565 233.897888 120.046021 33.756493 121.010254 113.026337 123.02504 26.254082 125.056221 35.18721 131.048416 33.806084 133.051758 29.952379 135.026474 49.839447 139.073883 42.152084 149.058762 43.994968 151.020737 100.803574 163.022278 80.375595 164.016495 115.966499 164.030823 31.084019 166.00618 42.690331 166.029617 58.276772 174.047256 45.737206 175.017868 59.973763 176.029312 18.106041 177.002457 25.205387 177.03801 70.696899 179.013168 57.789764 179.041138 134.45546 192.023804 27.706558 193.034195 56.454723 194.025375 64.351418 194.039886 81.818947 199.042648 29.992367 201.037842 61.269875 202.044174 77.182236 203.053635 102.523895 204.011017 151.761948 204.047165 34.253414 206.038223 25.995836 207.049026 107.387749 210.058685 156.059219 216.054016 44.684933 216.061188 68.64167 219.046219 45.322079 220.044205 100.49913 220.053314 42.863686 221.030075 66.008873 221.063568 152.861389 230.06311 38.760815 231.046677 43.238163 231.06868 75.539612 233.060883 74.384491 233.066559 37.441292 235.081009 85.80603 244.043823 36.762619 244.054886 57.279572 246.058136 125.593033 246.080948 23.343634 247.046066 40.905865 247.077362 65.238754 257.049164 105.204987 259.052277 116.407959 260.072723 138.544815 261.052948 14.887894 261.084839 53.783367 273.043945 59.175259 273.07196 63.996078 274.076294 297.483337 275.046234 107.563469 277.102325 69.851761 288.064331 15.824001 289.06424 241.553741 291.057373 30.387938 305.094757 1799.186157 305.107147 60.654629 END IONS BEGIN IONS TITLE=CCMSLIB00016264231 PEPMASS=321.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Camylofin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1 INCHI=InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3 INCHIAUX=RYOOHIUJEJZCFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264231 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264231 SCANS=289 30.265488 29.430361 37.007328 49.13435 39.023083 59.214611 41.038937 372.850372 42.034054 131.374344 43.054462 400.343628 43.494411 35.73048 44.049774 5182.30957 44.054352 91.735893 56.04929 16.929123 58.065968 91.1716 65.038544 72.120239 69.069901 1254.441528 70.06517 434.278412 71.085411 146.296051 72.044914 123.32811 72.080887 11855.101562 72.088997 29.690048 72.092247 52.103951 72.863617 21.782055 73.029022 137.754059 74.096619 625.090515 77.038155 100.829521 79.054314 1929.533081 79.061546 40.66312 85.089195 115.548157 86.095741 595.383911 91.054085 3624.043945 91.064888 68.293907 98.097343 140.375259 100.03981 109.525826 100.085594 83.396759 100.101685 39.847031 100.112061 31739.650391 100.124603 322.088531 100.538223 23.1007 100.888924 17.735477 101.096603 14.887289 101.109474 83.075455 101.121651 23.596951 105.033051 32.640991 105.070091 1333.975952 107.049339 1738.244629 107.056213 42.937298 117.056984 255.531433 131.086273 28.916807 132.080658 1734.321167 135.044098 1699.195557 135.053925 47.821312 145.101212 51.029041 160.075394 319.991669 178.08606 1219.42749 205.124161 48.632446 248.16423 1006.187683 304.224121 20.895557 321.250488 44.371311 END IONS BEGIN IONS TITLE=CCMSLIB00016264232 PEPMASS=400.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ansoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC(Oc1cc2c(cc1)oc(-c1ccccc1)cc2=O)c1ccccc1 INCHI=InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3 INCHIAUX=JDQWJVUVMKPZLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264232 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264232 SCANS=290 42.033669 443.495026 42.037045 41.399105 50.439537 32.575428 55.018047 31.920147 56.049747 170.130951 57.997131 63.767269 58.051926 29.409967 58.065189 40733.804688 58.074375 676.808044 58.286781 62.996864 58.291935 20.092493 58.540264 12.224321 58.605312 21.681036 58.645554 17.556038 58.719166 13.050176 59.063183 59.283558 59.074284 52.243904 65.039246 49.905617 91.053864 141.013123 93.033394 47.541039 105.032944 31.560137 115.05452 87.474991 116.057594 35.800701 117.069702 559.584473 129.03476 46.398293 137.021713 44.862453 239.069992 946.056152 251.067047 25.515997 264.077454 36.706165 355.129608 118.752022 END IONS BEGIN IONS TITLE=CCMSLIB00016264233 PEPMASS=535.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB236057 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3nnc(C)o3)cc2)cc1 INCHI=InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3 INCHIAUX=WXAKEEQOWUHGCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264233 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264233 SCANS=291 56.04929 65.941757 58.065731 200.326813 84.080421 217.722839 110.095284 390.008209 277.098022 162.974991 535.268066 1608.864624 END IONS BEGIN IONS TITLE=CCMSLIB00016264234 PEPMASS=439.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remimazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12 INCHI=InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3 INCHIAUX=CYHWMBVXXDIZNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264234 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264234 SCANS=292 78.034988 118.913902 80.049217 670.934021 119.060104 303.485962 147.05748 196.899902 155.056931 60.528263 207.089401 62.967663 218.080933 283.343506 261.001648 224.656219 275.013824 65.474205 282.104919 92.654404 283.104004 61.841473 285.003326 99.054169 296.993408 52.232834 297.002716 409.081085 298.999542 176.968185 324.012482 681.408325 326.006378 162.195663 328.006927 441.861267 330.005768 264.618347 335.014648 146.44519 343.005859 63.153332 349.020233 102.097244 360.034058 741.84668 362.028778 6111.591309 364.026764 2427.201416 379.05603 231.563416 380.041138 68.627884 389.039795 59.350559 390.023285 4889.456055 392.021759 1859.417969 392.047394 39.039204 407.05014 6607.514648 409.047363 3134.921631 422.049713 2899.087402 424.047699 1357.425659 439.076599 1827.484253 440.059906 40.479176 441.076965 727.42395 END IONS BEGIN IONS TITLE=CCMSLIB00016264236 PEPMASS=438.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levonantradol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2 INCHI=InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3 INCHIAUX=FFVXQGMUHIJQAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264236 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264236 SCANS=294 39.023006 208.926071 43.017998 750.845581 44.050014 184.131287 55.054276 908.530457 56.012516 34.143982 57.033195 205.500687 65.038918 325.33255 67.053459 484.46756 68.013138 110.096313 68.05043 331.482849 68.997955 848.478271 69.033241 226.020081 77.038429 584.404846 79.054291 3352.19751 81.069878 3665.641113 81.077545 111.999611 82.065872 1194.364746 83.085701 365.171204 84.04464 99.940865 84.081009 1135.918823 91.054184 17667.171875 93.033699 325.087097 95.085342 235.943497 96.08136 315.849701 99.080582 236.546448 105.069176 2161.596436 106.065132 965.441223 107.049622 2342.349854 107.086021 2294.742676 108.043137 136.306168 108.081017 1664.260498 109.051971 523.692688 109.066086 51.393593 109.875473 34.849087 110.017418 84.02739 110.038109 91.012085 110.051811 164.523666 110.060257 19433.101562 110.071251 133.187592 111.070641 60.55135 117.069687 117.695168 120.080742 55.704857 124.03997 52.704697 124.075607 3461.044434 125.096512 57.280491 126.055023 5090.276367 134.059998 1872.244873 135.044083 1004.984131 135.049576 127.793976 135.059586 82.764076 136.046432 142.106125 136.07605 226.401672 138.054764 14221.597656 138.064621 37.16785 138.069748 104.853966 147.117249 679.297607 148.075775 115.235611 148.112183 108.222343 148.121094 118.210411 149.095322 147.643723 150.05545 926.635803 151.057938 170.289047 151.946884 87.583321 152.010513 120.595146 152.071182 225248.703125 152.08577 7499.36084 152.253204 42.941967 152.27092 48.589367 152.429245 492.934906 152.436493 539.208252 152.57399 31.210064 152.647842 29.089226 152.852371 46.6516 152.900284 87.497971 153.06514 125.67926 153.143738 29.01436 153.409149 31.142046 153.436569 49.181732 154.049057 146.02359 159.06691 82.260574 162.054962 2171.986328 162.126251 100.312439 164.070206 2695.746094 166.085266 804.84198 168.065979 503.13504 176.070892 1441.610474 180.066589 481.263519 181.070251 169.173035 182.080948 548.555969 186.129379 97.229118 190.086243 2775.587158 194.081253 11733.30957 194.111938 80.984161 195.097229 32.863445 202.08606 103.018784 202.101547 80.410133 203.092026 268.033539 204.137283 283.475098 214.118347 162.24678 214.127747 95.580193 215.124451 147.807053 219.090714 42.059353 230.11972 177.766815 232.096451 184.183487 232.13295 14866.525391 249.134201 87.079903 250.143768 14588.05957 250.1633 86.85218 274.134796 122.862663 274.143768 1316.324707 284.163727 126.922188 292.155701 1127.114136 298.18042 6764.763184 314.171936 138.833786 329.19812 66.76152 336.197021 213.940033 340.189667 3781.423828 378.243744 723.080261 379.241699 186.108887 396.254364 2405.81543 398.21109 32.234409 420.253998 129.373184 421.260254 52.07835 438.264801 5133.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016264237 PEPMASS=359.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=143690-42-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1 INCHI=InChI=1S/C19H22N2O5/c20-13-3-1-4-14(7-13)22-6-2-5-21-10-15-11-23-18-8-16-17(25-12-24-16)9-19(18)26-15/h1,3-4,7-9,15,21H,2,5-6,10-12,20H2 INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264237 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264237 SCANS=295 39.022812 290.628967 41.037655 653.512207 42.033009 287.739746 43.053467 114.726677 44.04834 1581.35376 55.053062 108.97831 56.048279 3320.421875 56.05447 114.99791 58.064861 203.305984 65.037804 456.494904 68.995605 112.97831 69.056938 105.229942 70.064194 4070.775146 70.069618 142.111069 77.037956 237.03685 79.054291 81.310165 80.945923 44.533577 81.031532 138.735306 82.06488 88.590019 92.049545 842.785217 93.032692 322.646454 94.064079 1559.273193 98.095848 17385.857422 98.104401 92.21479 99.176476 23.950092 100.075424 233.815521 109.052551 900.147888 109.066856 90.516327 110.059799 2017.373169 119.049675 95.114975 122.059647 4257.556641 125.022758 137.874313 133.027222 696.739502 148.075226 73.40345 150.091019 2190.223877 153.018265 196.594452 192.042557 86.108437 207.149765 1923.774048 222.075363 383.80011 250.108047 4465.439453 359.161896 687.683472 END IONS BEGIN IONS TITLE=CCMSLIB00016264238 PEPMASS=343.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DPI-125 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CC(C)N(C(c2cscc2)c2cc(O)ccc2)CC1C INCHI=InChI=1S/C20H26N2OS/c1-4-9-21-12-16(3)22(13-15(21)2)20(18-8-10-24-14-18)17-6-5-7-19(23)11-17/h4-8,10-11,14-16,20,23H,1,9,12-13H2,2-3H3 INCHIAUX=FMBWMNKYNXVKPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264238 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264238 SCANS=296 27.532097 36.180016 44.978291 3976.357666 44.984364 91.70163 55.016983 1198.804443 58.99398 113.951622 70.065361 123.026413 97.008186 87.987221 97.075798 58.04192 103.052116 44.42345 111.091843 226.829132 111.100563 44.677814 115.053574 1158.087402 117.069305 3717.30249 117.086357 53.60144 120.142723 21.235361 121.012482 263.881195 127.053596 2073.86084 128.061325 3851.588623 128.593887 24.839626 131.048859 474.068726 135.026764 164.931671 138.115402 70.628815 144.0569 3041.526367 144.081192 10.57891 145.064362 13959.744141 145.0811 92.299431 145.377548 17.38286 147.02626 575.746399 153.139252 276.26178 155.048218 894.675903 155.060181 349.715027 156.056229 920.707275 157.066147 44.058327 158.17897 14.167584 159.026199 115.897644 160.036224 177.216415 161.042343 2430.112061 171.026047 5882.806152 171.04155 25.534443 173.020767 70.872765 174.014023 70.105263 187.022202 277.065216 188.029648 1075.038574 189.021912 32.402058 189.037445 49703.839844 189.053345 558.836365 189.154663 12.707693 189.435577 17.421749 189.602768 24.801128 190.162827 41.663876 190.468246 27.520067 190.543991 32.713112 191.031738 640.323486 191.305588 13.975533 199.033432 130.838821 END IONS BEGIN IONS TITLE=CCMSLIB00016264239 PEPMASS=324.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cyamemazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2 INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3 INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264239 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264239 SCANS=297 42.032242 604.91626 42.035133 55.847969 43.03997 87.93824 44.048504 284.996796 46.518475 17.603237 51.956486 40.922512 55.053139 276.600037 56.048695 339.853546 57.069458 92.488487 58.063976 29816.175781 58.073349 235.720764 58.29092 10.916079 59.060822 105.276939 70.063683 277.744324 71.072189 378.975006 84.079788 196.755585 85.087425 418.15036 100.111359 7222.95166 100.124855 58.597309 101.108788 46.656769 134.004196 68.510895 148.022659 41.556145 179.069077 66.637177 192.066345 47.082256 203.061737 46.247505 204.068954 426.317566 205.076614 2568.397217 205.086884 50.696594 218.083511 63.074619 223.035126 326.606445 237.04834 5132.317871 246.114883 292.116058 250.057755 43.418858 251.062363 145.97551 264.070831 38.341084 278.085938 39.296844 279.095032 681.81427 324.152374 432.896515 END IONS BEGIN IONS TITLE=CCMSLIB00016264240 PEPMASS=315.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valdecoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)no1 INCHI=InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) INCHIAUX=LNPDTQAFDNKSHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264240 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264240 SCANS=298 43.016514 243.553543 46.066303 25.579632 55.017754 44.810181 77.037926 300.290771 89.037682 74.987183 91.053535 86.724892 103.053864 473.391083 104.047653 136.056702 104.055008 79.638008 131.04924 1683.865601 132.056488 1953.442383 147.044556 30.51701 165.070709 344.986725 191.071442 124.601097 191.079544 41.534145 192.080978 375.608765 206.095276 111.571411 208.074097 119.248238 218.073944 22.523088 219.066406 77.041122 220.075912 1254.856567 234.09404 152.322906 235.092209 49.79356 END IONS BEGIN IONS TITLE=CCMSLIB00016264241 PEPMASS=427.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxiconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2 INCHIAUX=QRJJEGAJXVEBNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264241 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264241 SCANS=299 54.032112 147.127792 69.043999 1361.90271 81.044052 3218.675293 81.054207 52.31551 82.035004 42.832527 82.051765 10838.412109 82.058411 78.625511 109.06321 46.214325 122.998901 96.334045 123.083275 13.782257 130.039825 117.210388 138.011398 89.588013 140.004807 39.431179 158.964279 24.403193 158.976227 11790.042969 158.994629 76.011978 160.973038 2547.071533 161.905563 20.790934 166.003845 398.43399 170.975342 300.320496 227.014389 131.009064 229.009644 37.23317 234.043274 5533.643066 234.053879 131.462036 234.069504 59.596973 236.040298 709.309204 252.009949 114.532486 254.019791 52.209148 268.005341 352.694092 269.012817 869.612305 270.000854 42.2514 271.009735 215.59552 427.988617 866.902405 428.987183 45.718636 429.986725 390.322205 END IONS BEGIN IONS TITLE=CCMSLIB00016264242 PEPMASS=626.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apoptozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 INCHI=InChI=1S/C33H25F6N3O3/c1-44-26-11-7-20(8-12-26)28-29(21-9-13-27(45-2)14-10-21)42(18-19-3-5-22(6-4-19)30(40)43)31(41-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17H,18H2,1-2H3,(H2,40,43) INCHIAUX=ZIMMTPFXOMAJTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264242 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264242 SCANS=300 43.017136 113.245987 93.068871 118.704964 106.064629 1316.46228 181.083099 112.294914 492.127441 4852.32959 END IONS BEGIN IONS TITLE=CCMSLIB00016264243 PEPMASS=429.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL6666 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1 INCHI=InChI=1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26) INCHIAUX=WJHBDAIAIDOONY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264243 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264243 SCANS=301 39.022449 59.932407 41.037106 157.788788 42.033321 275.750366 43.028107 781.407837 43.040287 380.639832 58.063938 23941.228516 58.072559 157.347198 58.600121 45.054882 59.060783 123.793228 60.054516 1161.871704 65.03788 46.419548 68.022751 288.033875 72.043488 1428.500122 83.059395 2233.0979 84.868614 10.352809 85.049751 560.18811 89.038208 65.625999 90.045631 2430.797119 100.086349 10687.490234 100.09742 80.656433 101.235924 21.591352 104.048134 50.043839 106.063751 69.954941 108.055473 81.170418 111.067253 63.738564 115.01709 137.128799 118.040993 7418.361816 118.06337 109.613174 119.048767 8349.844727 119.056702 97.683662 120.203041 27.181324 122.071045 86.199982 125.081947 819.075378 129.069855 122.48082 142.00293 71.019615 143.013245 1121.350586 146.060074 91.064346 156.082275 276.896606 159.079376 101.545647 162.09108 3049.397949 163.098816 6634.911621 163.113983 46.311718 167.014053 100.058792 168.008347 321.423737 169.015884 665.812378 185.035049 773.227478 204.113159 38.255829 208.04071 165.006836 210.030472 1752.562866 212.026337 391.193359 214.087784 129.116257 224.071121 500.931305 249.055908 100.783928 249.06665 499.805664 250.061081 1508.095703 252.060669 114.114265 260.044861 369.177063 264.101288 239.02919 267.088409 2360.774414 269.128235 548.417297 284.055115 44.22279 285.04187 3429.93335 289.098328 33.917191 291.086945 455.166443 294.124115 826.526062 295.454803 20.334404 300.077515 527.906616 303.051147 354.884979 303.123444 170.910995 305.106384 407.330261 307.10202 36.541695 310.037109 459.378571 311.149445 256.424164 325.073364 2551.909668 327.065125 2078.56665 329.050598 50.225159 329.794159 42.797153 329.832031 48.564316 330.100464 11981.510742 330.120514 51.929989 331.078705 27.836971 331.120697 364.054901 332.109833 39.566387 336.149139 652.432495 345.134369 318.452148 347.129639 1347.497437 355.095001 599.014404 367.094879 578.017395 370.131348 4910.999512 372.122864 4980.152344 373.115204 80.157257 374.119812 667.066956 376.177185 323.773376 387.156281 94.863922 412.153839 2068.119873 429.180054 2194.624268 429.193634 83.89827 429.226166 43.935219 END IONS BEGIN IONS TITLE=CCMSLIB00016264244 PEPMASS=441.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162884 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1 INCHI=InChI=1S/C23H25FN4O4/c24-20-13-18(6-7-21(20)27-9-11-31-12-10-27)28-15-19(32-23(28)30)14-26-22(29)8-3-16-1-4-17(25)5-2-16/h1-8,13,19H,9-12,14-15,25H2,(H,26,29) INCHIAUX=WNBIMQAEDMFUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264244 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264244 SCANS=302 29.840376 42.813606 45.031788 38.804993 55.052055 39.997433 59.046947 73.035034 71.048843 21.750149 80.048607 18.993532 91.053802 569.272217 97.064262 41.382572 106.063866 38.13847 113.059227 20.895809 115.054207 56.147736 117.057022 423.04007 118.064697 3752.22876 120.08094 393.350983 121.073418 30.693316 123.059013 47.360504 124.054489 52.772747 130.06459 54.066708 135.048233 126.878036 137.065186 84.156448 138.059097 123.036842 144.067001 80.052673 144.078232 34.418255 145.075745 106.391281 146.048798 63.02129 146.060165 16028.852539 148.055115 522.402283 155.06076 23.852663 159.09024 84.197861 159.114655 47.175678 162.07373 170.625854 163.066177 104.459686 165.083267 48.374611 175.086273 41.852055 176.075821 48.049316 178.09343 93.490944 180.082886 56.331135 181.084564 28.233253 187.087021 171.315033 187.100983 12.937857 189.082962 110.2379 191.099579 99.203964 195.093979 207.481857 207.091843 19.957022 208.1026 98.768318 209.108856 184.503937 215.114609 48.121666 222.065964 20.873775 222.11412 71.069473 233.11087 23.804863 234.111343 48.109016 235.123947 248.183334 267.121185 12.157557 278.127838 52.926456 297.126923 176.548248 305.145966 13.99432 322.119659 45.796432 324.149139 96.730721 351.161469 43.658173 362.029572 53.802795 363.032623 22.34623 364.029175 83.086464 390.025543 77.321091 391.031372 14.232046 392.025787 76.376541 395.185638 151.105881 395.19458 22.170242 397.199036 13.354403 407.036926 10.519258 407.047882 21.356434 407.053986 46.922218 408.051483 32.477001 409.042908 17.659079 409.050018 85.672356 422.052155 27.026798 424.043732 27.310898 424.050293 55.592918 439.077118 21.128551 439.225159 16.492929 441.187714 53.235924 441.202301 104.476028 END IONS BEGIN IONS TITLE=CCMSLIB00016264245 PEPMASS=463.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162884 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1 INCHI=InChI=1S/C23H25FN4O4/c24-20-13-18(6-7-21(20)27-9-11-31-12-10-27)28-15-19(32-23(28)30)14-26-22(29)8-3-16-1-4-17(25)5-2-16/h1-8,13,19H,9-12,14-15,25H2,(H,26,29) INCHIAUX=WNBIMQAEDMFUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264245 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264245 SCANS=303 419.190399 12.329123 463.175446 336.406982 464.172089 33.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016264246 PEPMASS=322.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diclofensine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(c1cc(Cl)c(Cl)cc1)CN(C)C2 INCHI=InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3 INCHIAUX=ZJDCGVDEEHWEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264246 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264246 SCANS=304 38.017986 13.267472 42.032207 171.442978 44.0485 4838.806641 44.053802 106.397774 44.079529 16.116255 44.310505 16.6385 45.030148 13.093702 51.023903 42.954472 65.037857 81.013107 72.080498 104.212112 77.037308 560.706848 78.045456 223.960861 91.053246 2334.609863 91.060204 75.723892 95.047333 35.971027 100.112183 318.15564 101.038712 38.658871 102.046951 65.166946 105.069374 89.191513 106.040306 238.543182 115.054924 92.74099 117.06826 21.392334 119.049637 47.082039 121.064453 5799.918945 122.999535 152.179581 125.014053 100.470779 130.041 98.38752 132.078461 30.489464 134.072098 25.346375 135.080734 413.527496 138.023102 29.395142 144.078964 106.527382 145.063904 349.843781 148.074799 142.678726 149.016541 44.365192 151.014603 36.213608 158.975967 1097.488892 158.998077 13.895219 160.973145 86.358025 162.091171 221.261169 164.024918 110.585434 165.033829 813.543701 165.070755 114.635918 166.081085 36.225361 167.031219 83.444756 172.992081 99.488586 174.091537 115.767281 176.106323 181.966278 177.068192 45.907803 178.077866 301.247833 180.094513 18.495455 182.975937 393.853546 182.982605 22.894548 184.993774 79.125359 192.088562 44.6236 194.069901 53.637486 196.990814 171.448685 199.009399 37.547295 200.004288 228.270233 201.047409 34.056881 208.090622 251.056793 209.096039 465.244629 212.040314 119.492294 216.06813 31.094654 221.096725 347.843292 223.008682 45.72345 225.047089 42.13023 228.036407 44.547276 229.041199 87.63546 232.994247 56.78233 241.042557 143.384583 243.057785 135.406204 244.056549 19.233461 244.064606 770.523926 247.006973 101.541397 255.058441 66.288521 256.064911 1377.44519 257.074341 66.016273 258.060974 81.134552 258.082306 179.622437 259.010071 35.135933 260.014648 202.419724 276.0065 146.456665 276.015472 40.786057 279.034149 2197.186035 279.046814 88.29393 280.04303 47.128719 281.031952 433.693939 291.033203 1058.033325 292.043762 15.447516 293.050079 188.076065 322.065033 17.61042 322.076935 1631.370483 END IONS BEGIN IONS TITLE=CCMSLIB00016264247 PEPMASS=441.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=candesartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264247 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264247 SCANS=305 77.037315 400.077545 79.055199 121.052132 80.049324 275.709045 91.053345 115.022789 97.064423 14.955741 102.034393 32.957336 104.050804 42.195068 105.04483 178.25058 109.064285 15.925806 115.054031 160.092407 116.04847 111.379326 129.045227 134.294952 129.070328 57.827251 133.040558 59.106289 135.054871 40.639778 140.04982 296.308716 147.055344 82.007217 151.051697 26.552395 152.061417 760.103882 153.06958 1634.873779 154.066376 26.968025 161.034363 1491.809082 161.056931 14.925014 163.054581 299.655975 164.065567 106.733788 165.070282 1934.687012 165.086273 47.257225 166.066147 114.591446 167.085068 521.173523 168.065781 40.032696 171.05632 70.532562 173.034958 174.13179 177.05629 252.908432 177.068817 107.005295 177.961609 19.666166 178.065475 349.210754 178.07785 2202.177002 179.044403 48.888374 179.057175 20.377298 179.073288 129.197205 179.089828 21.709003 180.080948 3676.625488 180.099091 44.103649 181.07428 100.64325 181.339783 29.434788 189.066376 1296.234497 190.065369 2175.40332 190.074966 99.627579 191.044983 153.941574 191.058746 26.287205 191.091522 19.664389 191.166153 17.667593 192.067368 807.650208 192.080795 4779.839355 192.091843 31.979294 192.099442 22.570957 194.096649 2390.012207 194.113419 54.606335 196.075348 106.961021 205.075516 597.237549 205.952377 16.666985 206.083603 1794.252319 206.08873 30.865906 206.095795 243.525848 207.076553 176.479065 207.09198 8734.773438 207.10994 75.411499 207.120377 14.767899 208.112793 385.892944 208.123306 41.234329 210.092041 366.866364 217.089798 78.345985 218.097565 519.366333 219.092209 374.255493 220.100052 458.239563 220.120377 32.290165 223.125381 38.803169 231.090897 35.675438 233.071136 84.322029 233.107391 238.559311 234.11525 605.377441 234.119705 14.121425 234.910736 17.729664 235.061554 30.205536 235.098343 1291.55957 235.113098 16.459745 235.123306 2706.638428 236.097 46.751122 236.133041 40.825188 251.131912 70.674194 261.099579 40.939011 261.10614 42.493168 262.110199 70.693253 263.12912 956.788696 264.141815 40.949917 267.103027 14.846186 283.118805 61.774986 295.08728 40.068981 308.113464 52.836357 308.121124 46.555676 309.098602 188.217163 309.104553 142.914474 309.123322 101.456184 321.102875 47.138603 324.113342 109.856621 334.093445 20.124992 337.096466 229.968018 337.104187 27.958916 337.112701 35.941299 337.153046 46.21442 338.106903 809.349548 338.120636 52.02557 339.124695 87.718559 349.086487 96.65126 349.101715 97.045921 349.108826 556.180237 350.092621 1171.937012 350.106934 25.857826 351.090515 23.790064 351.124878 31.871653 352.108063 2733.007812 352.133209 32.871429 352.860443 14.355784 353.09848 25.540125 353.506866 13.42523 366.114594 83.422348 367.121704 344.549469 368.103455 28.365211 377.145569 74.353226 378.123779 32.192627 380.139771 383.72467 395.150543 731.830627 395.176392 30.855467 423.152954 37.009064 END IONS BEGIN IONS TITLE=CCMSLIB00016264248 PEPMASS=458.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=valsartan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264248 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264248 SCANS=306 43.016727 48.494545 140.047913 16.710899 140.068726 10.514048 167.072662 31.108921 178.077347 174.664444 179.085327 183.118591 192.070007 34.755379 206.08313 23.626928 207.081863 37.221947 207.089462 91.507782 207.092194 726.055786 207.100082 30.055454 229.075836 62.27998 246.100037 32.727913 271.132507 121.48056 285.135132 140.617493 285.138336 40.115555 285.158905 20.397165 300.146729 523.026855 301.153107 16.622997 306.170197 22.39805 317.139343 23.50976 328.147949 30.41017 328.155273 144.726898 330.16568 53.206444 346.14682 12.408911 401.195129 24.834246 430.207916 18.280653 END IONS BEGIN IONS TITLE=CCMSLIB00016264249 PEPMASS=436.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=valsartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28) INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264249 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264249 SCANS=307 53.037281 45.982418 55.053246 331.732941 57.068638 338.095245 67.041351 65.831444 77.037918 351.707642 79.053131 128.163879 80.048897 121.754837 84.079742 75.933205 85.064247 85.835396 91.052925 106.900002 104.047256 60.908394 115.053741 164.515671 129.044693 288.585266 140.050095 303.350311 141.070343 103.305939 151.053146 167.810486 152.061722 432.166504 153.069382 1487.174438 154.08194 66.523422 155.06427 57.777409 163.047592 23.186087 163.053589 271.887085 165.068268 313.968903 165.072601 17.760269 166.06633 170.599258 167.086334 105.719757 177.071289 88.371101 178.06131 82.680183 178.065475 143.112671 178.077682 1314.07605 179.071533 369.926819 180.080841 3559.458984 181.063995 153.719589 190.065292 2879.074463 191.076935 95.717903 192.067856 1030.696533 192.080414 1701.52832 194.096817 454.990021 195.079483 83.619499 205.075424 340.912415 206.083908 1688.255493 207.091782 11972.118164 207.111206 20.752045 207.51825 12.468058 208.075974 790.51178 208.10733 78.78286 209.070053 27.930397 210.112228 145.191269 235.086212 653.824219 235.0979 3773.729004 236.09552 22.123775 263.153564 40.960915 290.140076 18.591311 291.149689 3229.834473 306.171082 361.415802 362.231049 12.518402 END IONS BEGIN IONS TITLE=CCMSLIB00016264250 PEPMASS=286.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piperine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=CC=Cc1cc2c(cc1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 INCHIAUX=MXXWOMGUGJBKIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264250 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264250 SCANS=308 27.341732 38.072136 39.022427 238.535995 41.037579 523.799255 50.013863 33.114056 51.021633 94.620293 53.03894 10.21772 55.017239 102.053268 56.048191 45.058437 63.019207 10.897776 65.0373 159.763535 67.05394 12.064596 69.032883 28.194756 69.069427 1084.017578 70.063797 157.560257 77.037636 1271.728271 79.053162 586.509644 80.048546 100.761169 84.080925 475.054688 85.138817 18.360224 86.095566 237.964081 89.038017 204.425369 91.053703 342.988831 93.058884 19.956484 94.064392 33.399857 95.035675 13.282299 95.048531 33.797401 98.095657 32.552193 101.038002 43.929001 103.053543 625.666443 105.0326 505.556 107.048424 67.491051 112.075813 451.417755 115.030571 10.062037 115.053902 16293.234375 115.065964 160.806061 115.074799 10.130079 115.75634 13.203277 115.87278 22.562752 115.967377 14.963366 115.980858 17.606623 116.063568 21.833448 117.033081 100.989014 117.069397 282.794647 117.074089 26.134596 117.079681 44.860741 122.0951 165.358444 127.053337 193.847336 128.054108 46.515469 131.049469 163.235062 134.095917 47.884148 135.043686 5451.577637 135.053818 72.002045 135.059189 17.48719 135.070923 35.497906 136.077072 23.313126 143.048721 4533.703125 143.060867 59.125523 143.068832 21.269554 144.057587 58.793228 145.064148 221.36232 150.091904 70.6222 151.099182 475.121857 155.059586 68.815269 157.099609 27.588953 159.044296 729.936829 161.060654 13.403742 171.044083 2346.34082 171.05986 16.715509 173.060181 1000.310425 173.068054 24.547054 175.039871 16.831348 175.077286 23.728399 185.098389 42.685009 201.040115 25.996576 201.054749 8269.37793 201.070312 55.227703 202.074646 12.553142 215.10408 24.12241 218.115723 64.768028 258.146454 53.020744 286.144196 424.136261 286.150757 13.341008 286.168762 29.044357 END IONS BEGIN IONS TITLE=CCMSLIB00016264251 PEPMASS=336.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ontazolast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2 INCHI=InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24) INCHIAUX=RVXKHAITGKBBAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264251 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264251 SCANS=309 39.020992 192.917923 41.037231 121.652252 55.053162 3498.415771 65.037262 219.842163 67.053345 2590.047852 69.068581 335.016632 77.037086 561.672791 78.033043 1048.544067 79.053627 812.613831 80.04808 257.045166 81.06942 142.853699 83.083694 605.679321 91.053154 208.350479 92.049164 1256.140869 93.045021 94.626045 93.056519 20085.667969 93.064896 16.954388 93.069069 964.206299 93.951309 21.743248 94.073936 71.62838 95.060593 80.400932 95.084686 7258.276855 95.090698 103.648552 96.043877 55.214283 106.006218 12.51589 106.064651 21760.378906 106.077141 125.783295 107.048218 1653.107178 107.058426 221.613663 107.072334 1152.4198 117.056412 707.805908 118.064758 870.363831 119.085869 28.017944 120.080315 2311.449463 120.091232 73.657761 121.075043 143.64241 122.059616 131.483063 130.063782 426.504211 132.044922 56.822433 132.079666 831.674622 134.096008 434.056549 146.095032 375.989746 149.070557 6275.489258 149.081131 89.603775 158.094238 164.681961 160.108612 128.773666 160.112976 101.317505 188.143219 30994.085938 188.153763 86.469276 188.160965 206.89679 188.541702 29.793606 188.550323 26.407784 189.039856 28.670742 190.290741 18.176666 224.096558 72.740456 239.105011 66.03331 336.196655 98.153389 336.204681 630.034546 336.223267 51.343178 END IONS BEGIN IONS TITLE=CCMSLIB00016264252 PEPMASS=479.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=W54011 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3 INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264252 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264252 SCANS=310 46.680641 10.101472 134.096176 75042.625 134.109894 1283.893066 135.123093 26.376451 135.184799 33.666149 346.177734 656.695557 479.269257 2872.652588 END IONS BEGIN IONS TITLE=CCMSLIB00016264253 PEPMASS=335.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=strychnine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2 INCHIAUX=QMGVPVSNSZLJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264253 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264253 SCANS=311 41.039425 88.449875 42.03376 62.78809 43.018101 195.148331 44.013828 89.874695 44.050014 87.100731 53.039204 114.211441 55.017628 637.750244 56.049732 540.081909 57.033123 63.076984 65.037827 126.582596 67.041435 68.746758 67.055229 234.780548 68.049286 315.328247 69.034309 201.911041 71.048607 135.726974 77.038902 593.063293 79.054062 1149.168213 80.049271 360.908997 81.069901 856.687317 82.065239 154.881699 83.049606 173.037308 91.054169 859.791565 93.057533 767.303894 93.06987 487.277039 95.049492 501.336884 95.083374 78.149307 96.080437 154.373108 97.063248 127.449814 103.053452 73.595055 105.044716 61.603226 105.069809 231.077881 106.065399 800.241882 107.073845 66.692543 107.085999 217.927032 108.080894 1223.227905 109.064362 181.71463 115.053825 184.453674 116.04995 63.133396 116.060997 69.265343 117.05722 75.925819 117.070641 162.454834 118.065292 293.98468 120.043213 81.862358 120.078804 136.517654 121.065132 369.864471 121.071632 71.516113 122.059654 594.402588 124.075378 311.810974 129.070374 780.21228 130.065536 855.688416 130.074722 116.642998 131.085648 96.747871 132.088165 70.810936 134.097107 122.385109 135.081619 123.147324 136.075851 85.531265 138.091324 198.107635 142.06488 102.44178 143.072403 93.348564 144.044098 148.592484 144.071945 88.222359 144.080444 1043.925293 149.060318 126.56456 154.064835 243.533661 155.072098 119.629822 156.081207 2753.573486 160.075302 75.941231 162.091965 69.165649 166.063782 156.994949 167.072784 270.84671 168.081268 630.524353 168.089996 112.436104 169.089691 83.017982 170.095901 62.057972 171.091965 259.984528 176.106949 65.770042 180.081329 134.761246 181.087845 195.734268 182.097382 167.83223 183.067337 101.959839 184.075958 3908.93457 184.09494 99.798698 194.096863 515.894409 196.076218 281.775848 198.092468 285.843628 205.084061 78.72348 206.095291 147.577484 207.104492 66.092056 210.093719 173.636459 218.097565 81.301003 219.099594 68.897392 220.076065 238.7939 221.120712 70.807106 222.090652 578.249817 224.092346 92.026833 234.094162 145.00238 236.108261 102.736336 236.141129 76.742661 244.111511 83.488808 248.106995 177.190643 250.122131 79.672653 252.102783 68.291855 262.120422 222.109634 263.128845 64.318398 264.103088 1125.494141 274.123352 67.08596 289.137726 126.302521 290.117859 270.563019 292.133331 162.785706 306.149811 212.865005 307.145264 958.814636 335.112915 64.968513 335.17569 55224.414062 335.197144 784.299011 336.166779 273.655182 336.19162 91.193542 END IONS BEGIN IONS TITLE=CCMSLIB00016264254 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=93750-14-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12 INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26) INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264254 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264254 SCANS=312 37.007309 43.804642 38.016533 74.615883 39.023148 437.811188 39.026794 106.171379 41.038757 1594.678955 41.044018 105.388626 42.034298 1021.39502 43.018661 88.296814 43.05439 861.122864 44.049736 658.317993 51.022793 69.969994 53.038528 113.799232 55.017437 132.634399 55.05402 339.755707 56.049461 2341.306396 57.034157 44.355934 57.069588 179.146378 58.065231 3094.353027 59.050037 93.042938 65.038414 496.950836 67.054558 399.749573 68.049515 974.291443 69.069603 99.72554 70.065071 7179.770508 71.066109 102.401184 71.081612 49.999207 72.044289 216.758408 72.080582 931.382874 72.086937 59.589588 74.059875 1763.800537 74.065147 73.736992 77.038589 3374.44873 77.048706 72.764137 79.0541 972.932007 79.063362 108.960228 80.049103 77.118324 81.032227 59.0187 81.07032 267.098389 82.064835 325.322418 83.075188 185.419052 84.080681 4363.30957 86.060066 2159.925049 86.100899 177.874664 88.075111 71.225723 89.039047 45.142197 91.054512 297.506561 93.033424 3061.689697 93.07029 104.930183 94.043793 72.55143 94.065742 211.850143 95.048912 6088.355469 95.058929 58.738052 96.080429 413.531097 98.096382 11911.658203 98.10804 70.872047 100.075531 560.425842 100.084671 59.71661 102.091278 3002.07959 103.053818 254.789139 103.058136 77.309525 104.049255 79.815338 105.033745 257.259338 105.070328 1344.379639 107.04863 1130.614868 108.056572 241.649857 109.028809 1050.737671 109.035973 90.038902 109.065933 248.409653 112.074196 82.040443 114.091248 6802.752441 114.09848 56.005383 115.053802 152.559311 115.100533 123.553688 116.047836 209.592941 116.106918 4333.98291 117.035988 73.129898 117.070305 128.324585 118.08709 107.538101 119.048958 199.778992 121.027328 598.127319 121.063683 134.108841 122.071556 145.820633 123.044067 4659.462402 124.05191 5165.700195 125.059929 338.431519 128.04892 414.374451 128.058029 86.766228 129.069168 455.351135 130.065353 150.76593 130.086044 85.072556 131.048065 418.346588 133.028519 1776.446045 133.064636 371.956787 135.044235 73.362946 135.080338 864.586487 137.060165 638.974976 137.094559 64.25103 143.050262 83.949425 144.044418 550.803345 144.079971 56.607548 145.065247 128.813507 146.060226 936.228149 148.075867 147.871857 150.070862 103.447701 150.0905 306.460785 154.065811 350.47229 155.050278 43.798512 155.05954 77.575172 156.046707 165.269287 157.065155 153.359802 158.060104 426.452728 160.038864 411.369843 161.048706 316.405823 162.055145 3527.924805 163.075821 215.613281 164.083603 1923.554932 165.080826 46.009773 170.060089 76.75441 172.076263 1052.24353 173.05806 103.648903 173.07164 102.056549 174.055664 435.443359 176.107269 64.117851 180.102386 923.697632 182.06073 459.279388 183.041779 39.992119 184.076691 42.414814 185.049667 71.314911 187.060059 45.366779 188.070145 202.662567 194.118057 2222.218262 198.076645 48.043129 199.061493 141.802353 199.08934 59.926552 200.070786 3691.284424 204.06636 64.72287 208.135437 166.309021 217.094681 154.766861 218.07312 71.923096 218.08107 3180.932861 220.132828 307.639771 222.149323 3839.852783 224.126205 57.923317 228.097519 55.317249 235.10849 386.706879 236.127304 138.251968 238.144012 3583.753662 257.128693 84.905693 275.139282 1328.108887 399.192261 1274.081299 END IONS BEGIN IONS TITLE=CCMSLIB00016264255 PEPMASS=385.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arrhythmias-Targeting Compound 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2 INCHI=InChI=1S/C22H32N4O2/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3 INCHIAUX=KZOCHEDMAHPYCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264255 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264255 SCANS=313 41.039101 161.707367 42.033878 195.222382 43.018509 144.787323 44.049759 799.7948 55.054092 252.677292 56.048908 26.501297 57.056355 72.302597 57.070061 349.80719 58.064991 6130.49707 58.071453 129.323257 58.079136 15.513613 68.048599 182.234833 70.041443 76.370483 70.064796 231.300903 72.08062 3778.463379 74.060165 1572.799194 77.040924 39.561012 83.087196 81.112045 84.08049 661.597473 86.060051 630.254578 86.096054 288.090088 88.075432 268.833649 98.096115 166.012207 99.07946 222.424606 101.080551 66.08094 101.095268 54.832352 102.033165 61.98629 104.048637 292.688171 108.043915 27.486563 111.091736 69.668419 112.112144 58.01302 114.127235 617.280396 124.07576 62.728092 126.090469 12.687267 128.093582 60.034191 131.060211 10913.697266 131.070938 237.029526 140.10762 84.351807 141.103912 245.185181 142.093109 21.539822 142.122528 2996.726807 144.138153 2223.154053 145.07608 108.328148 151.074631 62.002552 155.118042 73.853165 159.090759 346.268158 165.054749 16.153233 168.1259 44.668312 168.13913 93.983704 169.134567 73.287109 170.153366 46.05957 183.149582 45.612484 227.176361 2202.193359 227.187103 46.896179 227.207611 36.504005 239.17662 120.809814 253.191605 128.74704 255.204315 271.968689 267.206512 2346.348145 385.225494 44.827305 385.237305 67.560982 385.260345 21686.113281 385.280823 91.296997 385.844177 16.997152 386.286774 65.231903 386.45285 11.284622 END IONS BEGIN IONS TITLE=CCMSLIB00016264256 PEPMASS=396.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=101387-97-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1 INCHI=InChI=1S/C22H25N3O2S/c1-12-17(23-8-7-18(12)27-6)11-28-20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25) INCHIAUX=RUTMNCYLHDVUCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264256 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264256 SCANS=314 39.024685 52.536392 42.0345 265.52005 65.038658 1780.498047 77.038177 452.825989 78.034401 229.119125 79.054581 2164.361328 80.048477 78.570084 81.031425 89.001526 92.048744 209.85466 94.065063 147.414536 104.049057 37.859192 106.065239 9693.490234 106.075027 104.444077 107.003326 30.990507 107.062057 90.567047 107.615067 16.958103 108.080711 1933.055908 109.096085 67.834106 118.453979 20.378771 121.052094 144.523972 122.060104 4105.555664 124.075439 643.71936 131.05954 40.944981 134.060822 410.472412 136.021469 174.403442 136.076111 6236.219238 136.084824 198.570526 137.030396 366.068024 137.094315 114.221161 137.101456 25.971884 152.0168 1202.331909 154.086395 130.096588 159.095352 120.889961 166.033356 596.097046 168.048203 31420.492188 168.064346 164.099609 168.576904 10.004524 168.823334 12.11924 168.978333 14.802655 169.192017 28.65867 170.044693 844.000549 170.060043 43.74115 170.920883 39.739704 185.109482 158.875702 199.086258 454.768921 213.104553 114.167397 214.110596 1667.370605 229.116272 65.660706 229.134216 11407.445312 229.148117 68.154747 230.148499 61.803299 245.081192 104.074829 260.095825 39.270775 261.102814 126.542175 348.171509 1267.816528 362.185913 718.785706 363.194489 3621.82666 363.238861 22.431885 396.17453 4923.014648 396.212097 59.869415 END IONS BEGIN IONS TITLE=CCMSLIB00016264257 PEPMASS=599.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rupintrivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41) INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264257 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264257 SCANS=315 43.055462 57.466579 55.054111 114.685928 69.071472 41.940632 71.048859 62.284267 77.03997 72.451744 85.066666 40.822643 93.07135 81.749512 95.086296 245.792191 96.04258 58.973152 97.065849 119.65596 103.054955 39.124043 107.049362 54.380939 109.04483 2516.90918 109.051506 50.28841 109.063431 77.016327 109.085228 25.354321 110.023476 551.579712 110.073608 86.563553 120.080276 519.829834 121.064468 776.111206 122.126328 16.31402 123.024002 218.980988 123.057922 86.844727 123.080231 250.496552 125.039925 65.678154 125.062508 77.115913 127.050255 1107.234619 128.034149 293.093933 134.059464 34.058247 135.060516 1067.289795 136.075958 706.206055 140.069229 52.591331 146.060699 74.010063 147.061096 406.299072 149.076599 147.733292 151.097717 29.538237 152.069885 76.524368 153.102371 1320.763184 154.086548 590.475281 159.059067 167.769974 161.075043 380.39743 163.055664 781.741943 163.086578 287.986603 164.070679 1988.618042 173.077011 117.263649 175.056946 123.170303 177.07132 906.280884 181.097412 2739.416016 181.111008 22.318027 182.081436 203.376526 185.066223 12.250271 201.107849 516.822937 205.095627 126.95565 209.129288 466.840912 210.112411 782.90564 210.11998 36.750607 218.132843 81.522285 219.117996 1727.142944 227.138519 556.272827 244.112442 31.777969 246.131042 45.951 247.111176 75.64624 313.104523 22.234295 317.165405 47.826797 327.147858 86.218048 345.161346 1326.358887 346.158203 100.199791 355.143982 160.766037 373.153473 85.40152 373.162872 69.351936 409.191406 45.847099 END IONS BEGIN IONS TITLE=CCMSLIB00016264258 PEPMASS=384.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=melinamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC=CCC=CCCCCCCCC(=O)NC(C)c1ccccc1 INCHI=InChI=1S/C26H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)27-24(2)25-21-18-17-19-22-25/h7-8,10-11,17-19,21-22,24H,3-6,9,12-16,20,23H2,1-2H3,(H,27,28) INCHIAUX=RWIUTHWKQHRQNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264258 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264258 SCANS=316 39.022476 177.325485 41.038948 210.485703 44.012657 95.096725 55.054195 1631.519897 57.069714 219.681519 67.054367 799.123413 69.069794 1538.092041 69.077545 56.96175 71.085144 74.625473 75.854668 43.309578 77.038635 1049.505493 79.054001 2773.668457 79.064545 39.697865 81.069809 1295.357178 83.049812 176.487305 83.084854 524.039124 83.091438 46.414307 86.05957 60.396667 91.05352 331.060944 93.069763 201.418594 95.085327 1394.480225 97.065872 239.406372 97.100754 113.718185 100.075928 160.861694 100.112022 59.150192 103.054138 1030.87915 105.043655 94.187988 105.069901 26992.849609 105.081207 407.711975 105.672897 11.507501 105.714775 15.111148 105.749649 48.19463 105.902184 28.178322 107.085693 197.067551 109.064255 130.226059 109.100906 394.240173 111.07917 78.340019 119.085144 196.26123 121.100121 186.653961 133.100677 163.146469 135.117004 89.26593 139.11142 80.920464 147.119049 95.74427 148.119629 50.06971 219.209564 41.48547 245.226547 120.644875 END IONS BEGIN IONS TITLE=CCMSLIB00016264259 PEPMASS=271.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dn-9693 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN2Cc3c(ccc(N4CCCCC4)c3)N=C2N1 INCHI=InChI=1S/C15H18N4O/c20-14-10-19-9-11-8-12(18-6-2-1-3-7-18)4-5-13(11)16-15(19)17-14/h4-5,8H,1-3,6-7,9-10H2,(H,16,17,20) INCHIAUX=MNVCNERGJZWWAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264259 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264259 SCANS=317 84.080559 159.52356 116.04895 98.646225 119.061195 2025.506958 131.060135 2219.421631 145.063782 103.009476 145.07756 231.891281 158.071854 1449.719971 170.069138 202.320602 173.082397 942.527222 186.068542 447.754944 187.096405 192.096329 199.100189 527.678589 201.078522 3010.864014 202.085083 4698.333008 214.134735 4907.154297 215.093811 3238.496094 227.092438 3150.688232 228.101242 6050.986328 271.156403 13212.258789 END IONS BEGIN IONS TITLE=CCMSLIB00016264260 PEPMASS=328.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Traxoprodil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3 INCHIAUX=QEMSVZNTSXPFJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264260 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264260 SCANS=318 38.015739 118.280113 41.026157 254.480026 42.034046 4636.251953 43.017941 1616.030029 44.049751 140.948364 51.023136 400.763336 55.018131 1176.049438 55.02639 24.286186 56.0495 5312.359863 57.033836 1897.813354 65.038704 131.557526 67.054008 128.259354 68.049667 1497.093384 69.064888 81.13871 70.065201 90.831001 77.038445 5023.631348 79.054337 3143.056396 80.049118 117.385063 81.070526 586.246338 82.063446 112.272926 84.080818 111.042336 91.054161 16518.144531 91.065941 107.970795 93.069954 1827.274536 94.042091 350.242798 103.054222 12516.719727 103.065491 45.115387 103.572044 30.210184 105.033432 4299.286621 105.044937 254.450775 105.069931 21836.341797 105.080452 99.415535 105.085236 77.058098 105.370483 13.63261 107.048874 14174.845703 107.058929 200.218338 109.065063 4894.14502 110.060516 101.974838 115.054001 2748.086426 115.064552 34.915733 118.040611 270.387756 118.073547 97.488121 119.049446 1291.000977 120.045097 155.73259 120.064743 72.592239 121.06498 6488.15332 122.0812 30.060455 127.055244 838.906677 128.092194 21.625916 129.070343 1516.869263 130.063797 87.560242 131.049271 1114.594238 131.070831 168.336044 131.085312 4861.058105 133.053329 335.105225 133.064728 13660.219727 133.077545 96.20842 133.1017 633.468384 134.095825 43.491119 134.178085 11.119417 135.068802 54.700218 135.080902 1468.680786 136.051895 206.377121 141.069031 104.463615 143.085129 912.402832 144.08139 376.105652 145.065292 2411.236084 145.077728 125.929955 146.060394 2032.944458 147.081284 577.394043 151.075653 8353.570312 155.061417 452.507812 156.078369 76.978073 157.065353 74.207054 158.095764 182.789597 159.066376 180.999481 159.080719 283.893524 160.076431 1816.590576 160.11235 8761.6875 160.420685 37.339046 162.091736 3718.780273 169.102798 125.598885 171.078827 172.835068 172.113632 79.613533 174.09137 5107.124023 174.107742 99.523163 176.108597 473.002075 185.12085 112.694061 186.089584 237.63945 187.131821 45.87133 188.107285 2217.153076 188.144089 117.924347 193.107376 93.430138 200.107742 121.921188 223.112808 214.811661 232.088928 31.874983 235.110672 50.327991 249.127686 275.104248 277.147736 208.510223 280.168732 124.079086 282.14798 267.270325 292.169739 4432.760254 295.157013 3457.636719 295.171265 28.426544 296.165436 153.918549 310.180206 25359.816406 310.202881 41.314644 328.190399 248.279495 END IONS BEGIN IONS TITLE=CCMSLIB00016264261 PEPMASS=310.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Traxoprodil [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3 INCHIAUX=QEMSVZNTSXPFJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264261 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264261 SCANS=319 44.457226 11.0 258.451508 11.0 267.950195 11.0 270.434296 11.0 344.642517 11.0 443.321228 11.0 454.060242 11.0 475.581238 11.0 485.621368 11.0 493.014526 11.0 533.426636 11.0 672.93512 11.0 686.183899 11.0 757.249268 11.0 765.865723 20.0 837.988708 11.0 1014.612976 11.0 1153.948975 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264262 PEPMASS=353.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9739754 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1CC(NCC)c2c(sc(S(N)(=O)=O)c2)S1(=O)=O INCHI=InChI=1S/C12H20N2O4S3/c1-3-5-8-6-10(14-4-2)9-7-11(21(13,17)18)19-12(9)20(8,15)16/h7-8,10,14H,3-6H2,1-2H3,(H2,13,17,18) INCHIAUX=BGHZCMPGDRVLBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264262 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264262 SCANS=320 39.023205 291.781433 41.038666 959.011963 43.017876 1255.541626 43.054352 370.358765 44.979343 824.121399 46.065384 5404.005859 46.996117 132.814697 53.038754 222.249481 54.034767 107.422806 55.017986 427.791107 55.054409 6711.304199 57.033718 652.67926 57.070374 1709.422974 58.994957 455.82666 59.99004 295.67215 63.985088 1606.876709 65.037872 265.755402 67.054367 1981.081421 68.979012 289.969086 69.0336 718.650879 70.99482 2549.459229 71.04879 440.736206 73.010475 654.40387 73.066612 145.434662 77.038704 857.857727 79.054199 999.803101 79.979874 686.999878 81.033203 171.641373 81.07061 141.798065 82.994553 998.506165 83.049194 3287.158447 84.002869 1401.404297 85.06469 1492.463379 86.9916 118.790977 91.0541 6257.680664 94.995079 152.363403 95.048187 219.712631 97.010582 1838.25708 98.006119 126.696007 98.990616 320.394318 99.014069 850.073853 102.046577 144.235184 102.967255 1168.840576 105.031837 122.076035 105.069847 704.812378 107.084915 148.313538 109.012085 617.249512 109.982277 1137.343994 110.006691 197.855148 111.026398 4181.92041 112.021324 693.049988 112.952232 424.299347 113.005318 243.680984 114.967186 1755.133667 115.054451 2626.783936 115.974632 6122.288574 116.062813 247.180405 116.992218 126.149612 117.070206 1932.075806 117.969704 155.660309 118.066216 106.171005 118.071594 105.43943 119.085457 2575.638916 121.010902 4462.724609 121.022209 215.522552 122.007553 90.593811 126.967316 1302.45105 127.053978 472.380035 127.986938 140.03801 128.062164 1854.534546 129.069962 4627.289062 130.961823 1008.725342 131.088272 121.931511 133.010086 364.513153 134.019089 4039.019043 134.029404 199.06691 135.026489 10274.748047 135.038681 138.643692 136.016129 115.790977 136.024582 316.673431 137.005432 1084.606689 138.037521 807.488831 138.967133 353.7164 138.986588 105.24704 139.020966 380.82666 139.974594 1616.64978 142.962997 405.507263 143.970184 1236.229858 143.993515 427.558014 144.97821 623.673035 145.064224 164.422806 147.026352 1738.819702 149.042206 4516.829102 151.0215 1836.209595 151.039307 287.064178 151.057648 1882.667969 152.030884 157.636597 152.983017 1881.468872 154.962555 1323.344849 154.997452 138.883636 155.059952 163.03093 155.970032 1986.402222 159.989212 266.847931 160.034073 232.042786 162.050232 283.89563 163.057541 9976.714844 163.069046 224.237503 165.054886 153.270752 165.990891 214.779129 167.000488 808.170166 168.977402 124.610435 170.955551 447.720184 175.984482 1666.525757 178.928696 516.045105 179.052887 5479.88623 180.08316 376.009399 181.013382 643.94458 181.068436 222.926422 182.020981 781.379028 182.993958 214.489304 184.972961 262.265991 190.998718 584.83197 192.005966 831.679138 195.95639 131.00708 200.991043 435.700653 201.999557 2399.894775 202.929489 472.969086 203.993469 149.990463 207.95549 863.523804 209.008499 123.325386 210.016403 525.870667 213.998932 705.137878 215.007294 2501.949219 218.923126 363.256958 218.948242 2864.497314 221.935211 622.65802 223.951065 4454.610352 224.959335 110.75296 225.003738 142.011856 227.019836 7828.220703 229.015076 196.068817 231.955658 922.297607 235.950745 5277.456543 243.039444 828.875427 244.046143 2825.751221 245.970703 348.249359 246.040085 135.812378 262.004303 121.619972 271.985291 183.532089 308.010376 167.085693 END IONS BEGIN IONS TITLE=CCMSLIB00016264263 PEPMASS=457.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=W54011 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3 INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264263 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264263 SCANS=321 91.054169 105.511543 120.080994 348.664093 134.096191 7883.491699 161.093781 57.483017 END IONS BEGIN IONS TITLE=CCMSLIB00016264264 PEPMASS=314.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ecopipam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21 INCHI=InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3 INCHIAUX=DMJWENQHWZZWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264264 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264264 SCANS=322 42.033493 183.322556 44.0499 2192.154297 44.454548 15.672694 58.064312 120.148277 77.038834 798.057007 79.054153 321.453705 91.054451 3813.325684 103.054634 1973.60791 105.033195 208.328171 105.07 2278.127197 113.015327 220.741974 115.054451 3066.384766 117.069977 13930.03125 117.08152 136.253342 119.048576 61.97121 120.057175 400.185181 127.054726 198.89299 129.069351 2134.912109 131.048721 1431.158081 132.056839 5178.666504 133.070435 79.255989 133.077042 83.164375 139.028458 156.175568 139.032043 200.627228 141.010117 3541.82251 141.018448 133.57579 141.069672 472.740479 141.996307 35.477856 143.083878 78.891151 144.057785 313.309967 146.073303 64.453087 153.070969 167.764099 155.025787 3217.565674 155.086731 448.412811 157.024414 264.260681 165.007797 130.665329 167.025986 7114.418945 167.035706 197.384537 169.022888 399.541351 169.063904 284.334747 176.119461 67.874268 179.024826 159.256149 182.03801 111.589203 196.052246 747.533875 203.087311 86.836067 205.039917 111.890289 216.087936 87.632645 217.101852 63.979687 218.07489 162.688629 219.079529 171.833069 219.115494 441.799194 229.102264 217.649094 232.088333 307.444244 233.09761 677.588379 247.111633 706.973572 248.120026 3788.238525 254.047318 95.139503 255.053619 245.440842 268.064575 520.65033 283.090393 1752.613159 314.130615 2360.54541 315.175018 31.212627 END IONS BEGIN IONS TITLE=CCMSLIB00016264265 PEPMASS=396.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sun-8399 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H25N5O3/c27-19-16-29-18-7-2-1-6-17(18)20(28)26(19)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h1-2,5-9H,3-4,10-16H2 INCHIAUX=ITTHDTFPCPHJOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264265 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264265 SCANS=323 41.026428 63.427975 41.038872 86.129234 42.034222 984.924377 53.03809 36.691074 54.033657 103.328827 55.054905 1182.800049 56.049511 1681.902466 68.049652 441.908875 69.04509 87.247681 69.069824 281.283813 70.065681 296.264648 78.033913 507.838867 79.029274 834.311096 79.03511 54.550766 79.054878 81.395554 80.049385 1632.445068 81.044563 546.195007 81.071266 74.542435 81.392593 10.454366 84.080727 939.661865 95.060181 2016.878296 95.070618 72.020203 96.05574 894.997986 96.080055 268.587006 97.038994 251.078369 98.060341 142.06958 98.08284 57.364155 98.096481 6619.855957 98.105263 128.941345 99.944702 56.994568 105.044464 82.676468 106.040787 327.384613 106.050377 69.064987 107.048653 718.437561 107.056732 235.483398 110.861984 29.427336 110.973961 32.777611 119.061501 86.482986 120.02108 45.831116 120.056168 327.937134 121.028191 4122.333008 121.0383 79.100365 121.074318 105.603989 121.785088 53.921329 122.071136 37575.691406 122.083984 252.800552 122.096504 31.024862 122.202263 30.776014 122.851585 20.944601 122.895439 14.10501 122.973442 10.72878 123.04451 309.978058 123.068108 433.117554 131.058792 27.044044 132.043533 95.857391 132.055359 58.292343 133.027924 110.233055 133.062393 413.154633 135.043365 499.387207 135.052109 34.378193 136.089172 146.499588 146.071411 34.076569 148.086777 6078.320801 148.096909 102.796486 149.082001 193.468658 149.116669 46.105068 150.055099 592.996216 150.102371 4629.89502 150.121521 30.075268 151.039352 722.59021 160.040314 295.577728 162.055222 1676.187622 162.090332 111.372604 163.040833 40.660206 165.110306 57.630329 177.113205 73.72802 178.050262 1769.515747 190.050125 1385.996094 205.104568 98.296379 219.159714 345.557465 219.170868 38.858471 232.097214 2018.949585 234.115616 32.347176 275.13913 3517.867676 275.174652 21.449362 301.153839 406.564117 302.161041 32.13118 353.160522 385.447876 353.172455 57.391792 367.1633 39.939083 394.187225 33.94471 395.185516 40.112255 396.203247 8517.368164 396.222534 87.768661 396.234558 17.317368 397.898743 12.979104 398.032959 28.577318 399.179138 13.49667 END IONS BEGIN IONS TITLE=CCMSLIB00016264266 PEPMASS=294.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pramocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1ccc(OCCCN2CCOCC2)cc1 INCHI=InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3 INCHIAUX=DQKXQSGTHWVTAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264266 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264266 SCANS=324 41.026794 78.28624 41.039356 321.99939 42.03371 235.167587 43.018932 180.529572 44.050282 153.229156 54.0345 50.379452 55.01857 141.052307 56.049641 3716.422607 56.058338 47.100563 57.071293 220.449051 58.065235 826.851807 65.038513 372.68103 67.054214 1109.578125 68.049515 70.243217 68.997009 140.243896 70.065224 4015.350586 72.044342 205.607452 72.080971 1707.715088 72.088837 109.535034 77.038849 326.105072 81.032928 185.332626 82.064857 160.667801 84.080368 494.07843 85.052299 277.528961 86.059822 2568.516113 88.074875 279.231049 93.033524 907.963745 93.068306 56.351597 95.04892 1186.80542 98.096352 390.965424 100.075737 35211.015625 100.082176 81.70713 100.090225 470.585266 100.479095 26.19421 100.760529 14.818935 101.118568 32.931595 102.091164 374.647003 105.070221 43.977062 109.02755 314.115356 111.042534 230.815155 121.040138 133.77713 123.04393 4139.192871 128.106628 3741.819824 133.06459 190.936142 151.075668 3103.714355 151.085129 71.055542 179.106506 792.733765 207.137527 180.239594 238.139435 93.903519 294.206238 3929.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016264267 PEPMASS=417.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zabicipril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCC(CC2)C1C(=O)O INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28) INCHIAUX=OMGPCTGQLHHVDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264267 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264267 SCANS=325 44.049702 678.525635 45.033932 564.855408 56.049553 1823.669678 65.038506 78.469597 73.064674 913.456726 74.023895 142.309464 82.065613 54.69487 84.045135 43.18396 91.053955 4761.647461 91.060555 87.921967 102.054596 1904.410278 105.069321 155.148529 110.096573 1116.272461 115.054558 260.127991 117.069725 6929.84082 117.082726 67.963989 119.085945 96.018288 130.086227 3135.848145 134.096161 1438.94873 138.092285 89.776733 144.082077 80.353882 156.101654 1481.334839 160.112381 2974.732178 206.118576 152.001358 234.148788 8921.166016 234.167404 68.430069 343.202148 1877.877686 344.19043 64.553162 417.238525 171.657166 END IONS BEGIN IONS TITLE=CCMSLIB00016264268 PEPMASS=365.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indacrinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O INCHI=InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22) INCHIAUX=PRKWVSHZYDOZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264268 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264268 SCANS=326 65.037621 32.848328 91.054543 510.493774 115.052948 38.517574 131.048843 60.479263 137.013641 88.284286 149.013626 52.300957 166.016495 94.625519 200.98616 133.736008 211.065903 31.922258 228.979156 231.364914 230.975708 41.110203 240.978851 58.440712 258.993256 148.730438 259.00119 33.055683 286.98587 25.968851 286.990417 440.469147 288.982056 111.895531 351.0112 28.556803 365.033234 58.786766 END IONS BEGIN IONS TITLE=CCMSLIB00016264269 PEPMASS=474.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GVM730CHWW [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1 INCHI=InChI=1S/C25H27N7O3/c1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31/h2-6,13-16,18H,7-12,17H2,1H3 INCHIAUX=CIUKPBWULKEZMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264269 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264269 SCANS=327 41.039009 111.031342 42.03447 1112.421021 42.038181 57.78302 43.055149 87.705994 44.049133 58.449924 45.033073 199.513992 55.055115 62.660629 56.049953 185.115463 57.05843 70.967934 58.065582 117.68235 68.049515 302.754242 70.065071 6517.517578 70.070709 163.421326 70.794846 20.596273 72.045372 153.717026 84.080772 3361.870117 85.051514 34.529003 86.060486 214.918365 86.096504 1012.207703 86.103096 20.406832 87.06752 114.905823 96.080811 76.147217 97.084595 33.897526 98.059326 68.360275 100.076126 904.692444 100.082779 72.610229 112.075661 956.683533 113.954666 15.752529 113.9916 79.484879 114.066048 46.18116 114.071045 28.88607 114.075798 102.337059 114.091362 105650.234375 114.103783 1732.010986 114.112473 22.285011 114.179047 17.249949 114.333252 18.872469 114.401665 160.82959 114.40834 104.250809 114.634941 12.509487 114.65992 24.371548 114.684113 32.496944 114.741806 10.068183 114.787285 15.539187 114.815338 13.277749 114.89917 27.129478 115.052284 13.862634 115.087448 199.51857 115.180283 26.361792 115.265121 22.552544 115.282738 34.838001 115.70797 11.572351 116.047501 43.647236 116.139183 11.393378 157.073853 118.759712 172.098007 81.074326 185.071152 157.349991 186.077606 45.360428 298.158325 142.569107 299.158325 52.493385 363.157898 38.44746 END IONS BEGIN IONS TITLE=CCMSLIB00016264270 PEPMASS=397.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CI-1018 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2 INCHI=InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29) INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264270 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264270 SCANS=328 78.033653 222.839111 91.055031 51.914013 92.055313 16.10981 106.027855 111.965492 115.055458 28.578287 144.081497 767.787231 172.075119 297.265564 247.122894 11041.879883 247.142471 119.293945 247.180069 37.576797 260.091278 45.815022 274.111176 42.352451 275.096954 54.462303 275.118103 7076.432617 275.136871 152.801697 277.131317 73.753128 380.159912 28.21166 END IONS BEGIN IONS TITLE=CCMSLIB00016264271 PEPMASS=529.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KC-12615 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21 INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36) INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264271 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264271 SCANS=329 257.089966 1500.358154 257.101349 114.729126 258.08847 36.26297 295.129089 63.352978 511.219574 29.742426 529.229553 1120.825684 530.227051 60.308464 END IONS BEGIN IONS TITLE=CCMSLIB00016264272 PEPMASS=507.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KC-12615 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21 INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36) INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264272 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264272 SCANS=330 56.0494 54.220505 67.054939 135.88176 79.054787 101.472809 81.070107 348.424896 81.075241 41.83091 91.054123 801.981995 93.071228 33.40506 95.085281 778.287354 105.068909 32.558765 117.063065 37.5994 117.069885 1643.061646 118.065315 766.908569 119.163223 10.857556 121.099564 53.567734 128.063385 40.699306 129.070496 61.141239 130.064987 343.757355 131.068588 88.818512 131.072586 378.480042 131.085098 276.201721 143.086197 179.560822 144.080124 662.851929 144.103943 15.147458 161.107895 31.605797 162.089813 61.601566 164.071564 408.886902 181.101044 48.532326 190.086716 3192.63623 199.150681 168.22287 209.132965 60.783478 217.094543 19.813562 217.099487 33.589619 218.079544 61.063213 227.14299 694.913757 235.108307 1349.515015 235.116699 45.393864 235.128998 17.229738 244.169571 30.580326 415.238861 121.85498 428.215942 42.227703 443.234131 155.363419 461.243011 215.362488 489.239532 47.013527 489.246704 43.464787 END IONS BEGIN IONS TITLE=CCMSLIB00016264273 PEPMASS=396.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=465528-01-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O INCHI=InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25) INCHIAUX=UOGBJRPKRSUJRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264273 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264273 SCANS=331 55.054668 208.364044 59.04805 45.502804 67.05426 259.717133 69.0681 47.073788 71.050011 114.755966 77.038635 142.412109 79.054047 566.356995 81.070282 1144.55957 93.069839 1525.223511 93.08007 59.274677 95.085228 174.4832 99.069351 182.166641 105.069244 261.568024 107.086388 188.214462 117.074722 66.115578 121.064331 41.029446 121.100975 1844.940186 123.116058 122.188957 125.015045 1525.542114 127.012352 353.766907 131.087921 90.655807 149.095627 1577.759766 151.028915 82.280571 153.044891 66.486038 153.126877 104.774948 166.120392 151.578506 167.107132 252.033798 170.073471 317.034637 181.121719 253.904953 194.115021 111.598564 194.119659 134.466705 318.161865 1451.059448 319.170258 48.63763 346.140594 47.615238 346.156982 2062.229492 346.17334 96.222107 347.151428 24.4814 348.149567 66.317596 350.192719 144.513901 END IONS BEGIN IONS TITLE=CCMSLIB00016264274 PEPMASS=418.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=465528-01-2 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O INCHI=InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25) INCHIAUX=UOGBJRPKRSUJRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264274 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264274 SCANS=332 43.15382 11.0 113.566666 11.0 135.620178 11.0 207.087173 46.0 323.055573 48.0 418.174255 88.0 532.141174 11.0 541.471252 11.0 611.768494 11.0 890.535339 11.0 999.093628 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264275 PEPMASS=276.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate [CCS=173.776]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)Oc1cc2c(cc1)N(C)C1N(C)CCC21C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) INCHIAUX=PIJVFDBKTWXHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264275 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264275 SCANS=333 31.535702 25.02096 42.034355 261.32254 42.892979 69.80262 44.050358 6052.975586 44.055622 37.522606 56.049995 441.21817 58.029514 82.743858 58.065582 1002.59375 77.03923 1322.777954 79.052834 103.45575 91.054207 749.911743 93.055428 37.954502 93.069908 1039.79126 94.065536 274.75708 95.069237 63.005657 100.99427 70.994942 103.054596 1369.709106 105.030235 12.058759 105.06929 545.581421 106.041878 20.67322 106.064995 26.478386 107.0495 567.569824 107.085518 39.463448 115.053894 551.54126 115.060577 94.072823 117.057968 25.018763 117.07032 225.985458 118.06572 688.662598 121.064354 2203.536377 127.056404 118.227425 129.065842 129.651154 129.070587 144.68364 131.047073 180.992691 132.043152 74.631348 132.058243 196.367035 132.079971 231.816208 133.052185 404.452332 133.064148 64.66111 134.096298 2350.854248 143.072983 196.665848 144.081268 861.863586 145.0522 73.556435 145.063538 484.044617 145.088867 696.430298 146.059692 8843.69043 146.077011 62.283073 146.082657 60.281731 147.030777 29.192444 147.067886 35864.800781 147.081558 637.142334 148.037186 10.464888 148.060593 33.48568 148.110489 189.599792 148.123657 76.582146 148.155457 28.75316 155.058105 112.959259 157.060349 53.297985 158.058884 89.72583 158.097153 57.023979 159.06546 142.383957 159.103729 133.676514 160.075455 5981.163086 160.090134 136.983749 160.112762 299.470764 161.083405 12600.370117 161.849564 29.09486 162.043686 75.702888 162.082916 351.210327 162.091537 59984.78125 162.106262 847.365051 162.113083 24.305571 162.121429 49.876808 162.460007 70.383125 162.467819 140.753235 162.951096 34.011925 162.958923 54.093266 163.199341 26.065872 163.225388 32.837395 163.460052 25.277889 163.582291 28.966251 163.771957 23.848688 163.832474 15.704563 164.011185 26.393965 164.091385 12.574943 172.076569 817.24054 173.083099 3102.704346 176.106628 15415.333984 176.12207 35.229107 176.130402 34.743767 177.29985 16.379227 188.107422 6179.822754 219.1138 728.512085 233.129257 183.207993 245.129395 238.825638 END IONS BEGIN IONS TITLE=CCMSLIB00016264276 PEPMASS=318.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cocaethylene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C INCHI=InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3 INCHIAUX=NMPOSNRHZIWLLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264276 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264276 SCANS=334 42.035141 178.11377 44.050297 136.79541 55.055088 360.685852 57.058292 162.114868 65.039177 849.11792 67.042221 1027.853638 67.05442 1081.832275 68.049606 692.248108 69.034225 32.874615 70.065559 424.630432 77.038948 3335.5 79.053787 396.929016 79.060287 34.195778 80.049805 214.591782 81.033653 107.013855 81.051811 36.925941 81.07058 686.809143 81.077599 34.658062 82.040733 32.020729 82.050301 48.435989 82.06546 23634.398438 82.074387 110.848244 82.078407 17.556313 83.049164 824.168213 83.062065 18.784363 83.072922 2935.666992 83.083893 26.036964 84.081818 112.554359 87.046753 77.575775 91.054123 4764.672852 91.064262 70.23941 93.03315 649.303589 93.069221 754.432312 94.065369 2273.532227 95.049675 92.769821 95.07283 667.604736 95.08551 40.813576 96.080597 2027.228516 96.092903 36.570194 105.03363 2830.485352 105.040161 169.463043 105.045876 112.844551 105.069267 47.875305 106.065277 203.212921 106.079079 17.942965 107.072632 682.304749 108.737427 14.162082 109.064598 147.453201 111.043846 306.860748 114.057167 48.55228 118.042915 69.433121 119.048904 1007.753601 120.081505 98.712364 122.05941 215.044418 122.096458 1054.507446 122.10244 106.282883 128.105957 106.435837 135.067841 89.604408 135.096863 45.643051 137.059784 427.680054 140.069931 1665.832886 150.091095 590.192749 165.090515 341.566406 168.101669 2684.103027 168.116272 36.233498 178.122559 77.798416 188.110153 16.533596 196.08606 14.498725 196.133621 12734.460938 196.145996 33.792774 197.215561 12.956813 197.871552 27.407469 198.144836 43.475735 318.173065 235.746414 END IONS BEGIN IONS TITLE=CCMSLIB00016264277 PEPMASS=288.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=537-21-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N=C(N)N=C(N)Nc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18) INCHIAUX=ISZNZKHCRKXXAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264277 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264277 SCANS=335 39.026604 30.899853 43.029755 3569.725342 43.03561 29.751499 60.056488 2309.903564 60.080685 79.604919 68.026192 119.694107 85.050217 165.162567 85.075508 79.933975 102.10247 2272.76709 108.984207 300.302094 125.003632 69.172287 127.018211 2864.525635 127.09993 83.448357 129.015457 121.282188 144.960403 765.016479 146.957458 241.05159 152.013504 575.090942 154.012115 68.056618 159.971603 805.269531 159.983002 64.067673 161.968399 73.853951 161.987213 1884.396729 162.970566 155.135269 163.984726 229.632462 172.967422 846.270874 174.964569 85.733841 186.982101 5347.488281 188.979736 862.172363 204.009277 9447.655273 204.02832 62.934536 205.00499 47.174679 205.889893 18.185223 206.006241 1395.453613 211.977432 414.080811 229.005234 586.888062 271.052399 152.894379 288.076172 65.295113 END IONS BEGIN IONS TITLE=CCMSLIB00016264278 PEPMASS=365.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1118861-60-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(NC(=O)C2CCCN(c3nccnc3)C2)nc2ccccc21 INCHI=InChI=1S/C20H24N6O/c1-2-11-26-17-8-4-3-7-16(17)23-20(26)24-19(27)15-6-5-12-25(14-15)18-13-21-9-10-22-18/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,23,24,27) INCHIAUX=VWWVDRUMIVMLNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264278 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264278 SCANS=336 41.039085 51.639381 42.035404 46.590832 53.03904 190.062851 55.055492 150.026093 65.038795 102.886429 67.054779 417.453583 68.050888 64.858391 79.029366 184.336334 81.045151 178.317245 82.064301 143.289917 94.065269 353.760498 94.072495 57.024158 95.047989 122.940308 97.039879 307.631897 106.040451 120.334435 107.059723 329.509369 108.055801 1866.636597 108.065842 62.426216 119.058968 69.117348 122.071976 490.988342 132.05455 32.280003 133.062515 100.80867 134.071686 2255.182861 134.086212 23.184069 145.074905 33.215431 146.071747 122.536613 160.050415 231.944153 162.102692 4933.554688 172.08699 115.006523 176.117676 1434.834839 188.118393 216.610657 190.097397 2735.717041 191.23735 10.659331 202.097778 202.848572 245.146729 36.971306 270.164398 56.918465 347.19989 47.594223 365.209137 100.684822 END IONS BEGIN IONS TITLE=CCMSLIB00016264279 PEPMASS=394.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-4191834 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1 INCHI=InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26) INCHIAUX=DVNQWYLVSNPCJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264279 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264279 SCANS=337 41.029823 18.449476 44.01289 24.674627 54.034763 18.831367 55.054535 105.904213 57.031685 36.595692 83.049149 608.506104 91.054535 123.605896 98.06089 114.285141 104.049072 50.251778 105.071205 35.245506 115.054916 159.34877 117.05793 157.41803 117.07058 190.210495 118.056168 31.154135 121.011726 119.041374 128.062668 276.152679 129.056778 68.727806 129.069809 1725.107178 129.084442 45.560516 130.065231 175.789276 130.078018 585.308777 131.049118 26.514946 131.059952 85.451347 131.071198 199.146866 135.026169 350.01358 141.071106 94.069832 142.078934 144.654083 143.07399 174.358444 144.067886 123.851685 144.097839 44.252563 145.065628 49.047722 145.075577 238.906647 147.026718 62.356789 148.021118 94.783066 149.04509 33.076466 155.059067 91.938316 156.066833 310.898621 157.078812 112.950607 158.083069 1218.848145 158.091461 15.312087 159.025513 33.809067 159.080917 130.391251 161.039337 125.646683 162.036957 263.833679 169.074463 46.713909 170.083588 885.808716 173.04213 162.403305 174.024597 168.0 175.031723 273.249054 189.048019 8848.643555 189.062332 51.409454 191.042206 48.490551 192.067017 68.792419 201.046844 80.41555 215.065445 41.990402 267.093292 70.770172 279.094238 262.718048 291.094696 1075.324951 293.095917 11.916992 303.094482 260.891846 305.111115 972.93335 306.109497 52.062763 307.129211 100.974731 318.114441 58.314095 319.12674 3697.656982 319.140106 86.02478 321.108124 80.623802 321.121246 21.418438 331.125916 500.539368 332.133514 43.62838 336.116882 44.982254 348.110809 80.006271 349.137329 3583.182129 349.158966 20.771538 350.132965 22.903183 351.133514 59.122601 362.12912 24.61038 376.143982 64.912552 376.153687 28.304718 377.135193 36.394421 394.159119 1268.645874 394.570496 10.083793 END IONS BEGIN IONS TITLE=CCMSLIB00016264280 PEPMASS=548.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-285 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)CC(=O)NCCn1ccc2c1c(Nc1cc(Cl)c(Oc3cccc(C(F)(F)F)c3)cc1)ncn2 INCHI=InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34) INCHIAUX=ZYQXEVJIFYIBHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264280 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264280 SCANS=338 42.034409 72.701004 43.018566 113.01059 43.991013 23.676054 44.05032 1631.311401 44.057446 20.530256 45.035057 58.367126 55.054962 1003.670776 59.049698 483.048248 60.059265 32.258175 82.065361 1150.075562 83.049423 871.426636 84.081078 34.84594 86.06028 7628.088867 86.066696 58.477654 93.045189 372.08313 97.064445 10.640806 107.060249 47.241447 108.055222 21.567751 108.081345 25.864109 109.075066 11.797682 118.039917 37.027458 119.06041 113.248177 126.078514 60.008259 126.091217 12083.552734 126.099388 74.454918 126.105782 74.297874 126.897232 13.427247 127.273506 10.423045 128.025314 23.613546 133.076553 14.417831 134.058914 21.281242 134.070663 116.402939 136.088303 82.513573 144.055466 53.642578 144.101852 1214.915039 144.118484 16.651651 147.067078 105.553406 161.082123 260.078644 162.066223 281.828278 208.074188 11.153129 209.082703 38.436623 243.043518 116.566673 244.05632 12.865041 245.040588 64.664635 245.055115 27.398727 261.139496 40.04472 269.056396 13.764725 352.073395 12.678364 369.128967 11.454825 387.07135 37.393444 405.033264 28.494169 405.072815 9980.950195 405.091705 79.632904 405.111572 14.362812 407.013092 23.070515 407.070679 3617.285156 408.000366 13.008961 409.083618 40.170197 421.100922 31.305202 431.08783 466.084473 431.092957 82.57196 432.082916 28.722857 433.082642 103.605492 448.114563 939.995728 448.118774 53.794636 448.180145 13.956059 449.106506 66.391953 449.123596 16.112902 450.109467 202.459961 474.094055 2951.522705 474.111969 46.175953 474.12085 37.576031 476.114716 14.153882 476.141357 22.279217 477.090698 126.882439 490.111237 115.35849 490.125641 940.409912 490.149902 21.095142 492.112579 20.400854 529.939392 16.828964 530.156677 3682.751953 530.183533 18.595079 530.193359 35.678898 530.829529 14.552558 531.142456 13.043983 531.194885 32.560898 532.153381 900.384277 532.177368 39.231289 532.185486 32.948627 532.347046 13.313848 533.143066 77.28215 533.178711 10.629298 548.167114 4008.556641 548.187866 20.811514 548.213806 24.567011 548.811951 23.409819 549.153198 12.532948 549.194214 37.993004 549.212036 29.844898 550.140259 22.843527 550.185791 50.303921 550.198914 42.552502 551.161133 233.305084 551.898865 10.780977 579.757263 16.057526 595.338379 25.44298 816.559937 11.538165 END IONS BEGIN IONS TITLE=CCMSLIB00016264281 PEPMASS=365.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pyridaben [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(CSc2c(Cl)c(=O)n(C(C)(C)C)nc2)cc1 INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264281 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264281 SCANS=339 55.054737 854.602844 79.056076 94.418068 91.054497 2158.745361 93.070015 588.680786 104.968025 105.430237 105.069946 9293.46875 107.085838 2707.442627 117.069862 5324.203613 119.085625 10165.03418 131.085022 397.502045 132.093185 16709.630859 145.101196 466.169037 147.117142 44938.894531 147.132172 312.964691 309.0849 767.784973 END IONS BEGIN IONS TITLE=CCMSLIB00016264283 PEPMASS=418.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BP 897 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1 INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30) INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264283 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264283 SCANS=341 27.59325 23.818155 44.014645 66.772652 44.049923 57.642292 55.054924 1353.373413 56.05035 641.148926 69.034225 72.053398 70.06601 415.149292 72.081482 200.910492 77.03862 94.382355 84.081329 1210.079956 91.054443 345.328613 93.034447 92.468452 94.065277 326.614105 96.081825 41.164436 98.059937 739.199585 98.096657 2837.983887 98.106842 128.557159 104.056496 51.514893 106.065025 73.792252 107.050163 104.725853 110.098793 139.358093 117.069252 86.977219 118.06498 1008.577942 119.073357 382.103424 120.044785 1890.729858 121.064598 233.775452 123.068748 76.294731 127.054131 6824.476562 127.064919 88.565407 129.069733 1036.632324 132.041794 74.891113 133.052521 113.798393 134.060699 281.978455 135.067749 407.504333 145.065125 2108.597412 147.103546 62.42355 148.076065 323.22113 150.091385 1995.966919 154.063751 81.113571 155.036713 67.171089 155.049072 40715.328125 155.061478 1490.475586 155.411316 53.08276 155.419144 11.116138 155.667542 31.355917 156.010483 34.269295 156.182144 17.998528 156.428528 17.077288 156.686554 14.228315 156.900101 17.98176 172.076675 218.542007 175.087677 116.2761 177.100464 14.806611 178.122437 79.277618 184.07196 56.830261 190.110199 818.040527 190.132233 43.486294 193.133072 1184.769287 210.127945 111.128273 226.122498 9061.036133 226.139465 61.331421 245.162674 245.801636 245.170715 47.690063 247.180878 5608.754883 255.150314 315.681 262.195862 37.639114 269.164307 480.870697 270.161774 41.779076 296.18811 39.8694 389.21283 209.398376 416.233734 103.475037 418.24939 10611.887695 418.274231 85.233162 418.292969 21.490782 420.157837 11.931064 420.239044 51.079201 420.249969 55.228004 END IONS BEGIN IONS TITLE=CCMSLIB00016264284 PEPMASS=478.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-346086 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33) INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264284 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264284 SCANS=342 55.029972 12.14456 70.041702 116.266685 82.040459 2832.779541 83.037735 30.84024 100.052864 106.751831 103.054001 37.582245 111.066521 5793.791992 120.079826 42.908352 127.054253 10.863415 130.06517 65.076401 131.071472 54.616711 142.066315 42.67791 144.080322 167.043121 152.058029 42.326881 160.077087 53.933949 161.083786 17.345659 180.058228 10.16621 189.084061 45.808582 201.050491 226.935135 211.054916 38.640961 221.057373 73.817886 229.048691 42.960125 231.057449 60.905502 231.062149 50.977592 249.0522 3645.380371 249.067719 47.371456 249.085831 12.616055 357.138611 132.149277 368.125336 106.292084 382.13797 106.868904 382.144958 67.041618 387.131287 48.66993 389.143951 74.261978 389.149719 116.129524 397.153839 53.596165 409.152802 15003.712891 409.169373 40.034466 409.177124 32.12006 409.187744 36.160973 409.872742 17.441359 410.184937 48.549133 410.193939 18.756021 411.005829 11.737807 411.934113 23.896084 412.672455 11.114223 478.178741 13.274354 478.186157 523.35022 END IONS BEGIN IONS TITLE=CCMSLIB00016264285 PEPMASS=377.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=402958-96-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27) INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264285 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264285 SCANS=343 41.041531 31.984903 55.054577 357.168304 67.054611 2058.932373 67.059296 147.012619 69.069504 280.311371 79.029472 1857.228638 79.055565 38.874069 80.06398 59.515854 81.044853 114.177208 86.096657 3093.86792 86.671097 12.721265 91.054222 116.739494 93.070107 494.684875 93.076187 54.28928 95.085571 12967.356445 95.096802 51.482048 95.777954 14.939369 97.039474 349.687714 106.039963 152.657135 107.024017 3208.134033 124.050735 5187.677246 124.063309 100.924591 125.034081 261.987457 132.103104 233.305908 136.049866 263.757263 218.129333 1950.133057 219.130417 29.605196 END IONS BEGIN IONS TITLE=CCMSLIB00016264286 PEPMASS=399.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=402958-96-7 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27) INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264286 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264286 SCANS=344 95.08551 47.387966 147.016586 98.643158 286.115814 973.373596 399.203766 153.125687 400.197418 22.946093 END IONS BEGIN IONS TITLE=CCMSLIB00016264287 PEPMASS=311.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=110545-79-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2c(CCCC2)n(-c2cc(Cl)ccc2)c2c1cccn2 INCHI=InChI=1S/C18H15ClN2O/c19-12-5-3-6-13(11-12)21-16-9-2-1-7-14(16)17(22)15-8-4-10-20-18(15)21/h3-6,8,10-11H,1-2,7,9H2 INCHIAUX=SLPWZBSWUHLVRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264287 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264287 SCANS=345 43.018402 76.839455 51.022343 20.239979 55.054874 23.866095 65.038849 58.458458 67.054672 59.954716 75.025261 67.045982 77.039383 101.562988 78.03521 81.686066 79.053978 151.482834 79.064781 19.916849 81.068779 30.413919 91.056 83.408127 104.048241 49.270065 105.03318 51.878807 105.04351 75.057442 106.029236 71.952042 110.999382 165.364487 118.06675 44.755501 125.01387 31.383829 127.053696 29.837652 129.065201 29.84939 130.06517 18.331039 131.071274 17.407776 144.065567 44.233555 144.079666 91.108009 156.082855 13.291276 171.055145 48.764439 171.092255 34.030392 184.063354 171.296768 196.060165 30.746557 197.072586 39.966759 199.08786 443.571136 201.103058 155.445343 205.076416 21.030437 219.091599 54.512035 240.042419 24.071558 247.088882 81.702461 255.068649 45.026443 283.061462 156.297043 295.065735 89.559464 309.077362 455.873871 309.083221 91.660675 311.09491 14482.010742 311.119629 55.961388 312.088165 58.816875 312.113159 154.894684 313.019043 16.146784 313.083923 42.703304 313.10379 71.565186 313.185852 12.375792 END IONS BEGIN IONS TITLE=CCMSLIB00016264289 PEPMASS=391.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=83910-44-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ncc2[nH]c3c(cc(OCc4ccccc4)cc3)c2c1COC INCHI=InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3 INCHIAUX=ALBKMJDFBZVHAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264289 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264289 SCANS=347 59.05238 21.596582 91.054375 1423.214355 154.066696 81.254585 155.057114 67.766151 156.069885 57.609825 168.067963 751.638489 169.065918 62.085072 170.083588 44.30806 170.090683 52.184353 181.07547 41.145737 182.083496 127.615837 196.063538 411.166962 198.078842 149.6203 212.057571 592.325745 226.073715 1064.35376 226.083099 101.230911 239.044662 638.159119 240.053558 2077.811768 241.049301 19.20059 254.068588 7854.859375 254.088211 34.381451 254.882309 17.476942 256.091553 18.862013 259.12146 83.336708 268.084412 153.589172 275.117767 107.318825 285.101044 590.118835 285.1091 28.633083 287.118561 513.580933 303.114868 145.743774 313.09787 38.0098 331.108154 2210.760254 331.122498 39.448177 345.123535 3833.053467 345.134857 160.393173 345.147949 42.338257 346.137268 31.556606 359.144257 113.545853 END IONS BEGIN IONS TITLE=CCMSLIB00016264290 PEPMASS=407.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=872313-42-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC=C(C(=O)OC)c1c(COc2ccc(OCCOC)cc2)cc(Cl)cc1 INCHI=InChI=1S/C21H23ClO6/c1-24-10-11-27-17-5-7-18(8-6-17)28-13-15-12-16(22)4-9-19(15)20(14-25-2)21(23)26-3/h4-9,12,14H,10-11,13H2,1-3H3 INCHIAUX=VQCJAJASUCFYAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264290 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264290 SCANS=348 59.049713 124.0 63.608383 11.0 80.404091 11.0 111.905983 11.0 123.040871 132.0 125.073578 121.0 137.060013 100.0 143.3134 11.0 146.36792 11.0 157.036728 11.0 161.947723 11.0 179.024918 138.0 201.09021 61.0 210.769791 11.0 217.110046 11.0 223.093613 79.0 231.370209 11.0 274.389618 11.0 286.019989 11.0 287.229828 94.0 291.158722 132.0 339.304077 11.0 453.87912 11.0 458.562195 11.0 476.067108 11.0 484.8526 11.0 513.568542 11.0 514.252136 11.0 560.821533 11.0 585.090942 11.0 653.317444 12.0 715.138855 11.0 766.11377 11.0 852.456177 11.0 857.452454 11.0 919.918091 11.0 937.01178 11.0 949.843323 11.0 1104.543213 12.0 1113.245605 11.0 1280.846313 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264291 PEPMASS=429.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=872313-42-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC=C(C(=O)OC)c1c(COc2ccc(OCCOC)cc2)cc(Cl)cc1 INCHI=InChI=1S/C21H23ClO6/c1-24-10-11-27-17-5-7-18(8-6-17)28-13-15-12-16(22)4-9-19(15)20(14-25-2)21(23)26-3/h4-9,12,14H,10-11,13H2,1-3H3 INCHIAUX=VQCJAJASUCFYAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264291 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264291 SCANS=349 30.455473 10.513064 177.088379 93.738701 190.06102 2095.287109 231.019455 175.491562 262.036407 534.119019 429.110718 368.145142 431.102966 131.553345 END IONS BEGIN IONS TITLE=CCMSLIB00016264292 PEPMASS=478.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lacidipine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3 INCHIAUX=GKQPCPXONLDCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264292 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264292 SCANS=350 230.096756 141.252289 268.133881 140.754044 274.082703 134.341339 289.087067 98.822601 290.114471 769.350708 291.102173 172.169235 304.126953 154.045197 332.126892 2841.747314 422.157074 7406.811035 423.179199 69.360161 END IONS BEGIN IONS TITLE=CCMSLIB00016264293 PEPMASS=391.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SDZ-GPI-562 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(=O)NC(CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O INCHI=InChI=1S/C20H30N4O4/c1-13(2)11-17(25)24-16(12-18(26)27)5-3-4-10-23-20(28)15-8-6-14(7-9-15)19(21)22/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,21,22)(H,23,28)(H,24,25)(H,26,27) INCHIAUX=OPSRUAAFZJIVQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264293 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264293 SCANS=351 41.037113 90.662872 57.068501 1108.897461 79.053932 229.546799 81.069061 450.176361 84.080269 528.144104 102.033707 474.688416 105.031212 98.886696 108.080292 280.606506 109.065544 445.356537 119.059654 2930.945557 126.092392 165.654251 130.02771 1789.795654 134.083664 273.685638 147.054855 7626.425781 147.090881 115.379616 164.08252 86.886696 165.064713 363.27771 213.102188 1372.09021 227.120346 156.362686 230.128418 1128.595459 237.104584 75.504303 246.159317 1254.505371 255.112762 176.49292 272.140717 492.682434 290.150635 2287.618896 291.16684 112.733681 307.17691 2593.171387 391.234314 383.73645 END IONS BEGIN IONS TITLE=CCMSLIB00016264294 PEPMASS=563.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tandutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264294 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264294 SCANS=352 55.052841 52.216496 98.09568 2792.873779 101.056206 41.581772 126.107498 69.410828 126.127327 16920.591797 126.137108 87.85376 126.141777 15.41408 126.227608 11.670233 127.137672 81.679359 349.159851 42.114491 386.253021 25.215467 563.334961 128.190094 END IONS BEGIN IONS TITLE=CCMSLIB00016264295 PEPMASS=399.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=93750-14-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12 INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26) INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264295 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264295 SCANS=353 39.021446 913.387512 41.037106 1951.666138 42.032036 1515.279907 43.052532 435.893707 44.048035 627.437256 55.016621 258.330505 55.052757 506.66861 56.047863 2424.233887 58.06395 3745.551758 65.037292 960.624146 67.053017 312.969666 68.027832 102.315216 68.047859 1300.235596 70.063789 7286.957031 70.073013 112.278328 72.079582 1251.346191 74.05838 1330.076416 77.037453 3411.840088 79.053017 1303.909424 81.068535 459.685028 82.064018 364.402313 84.079903 4541.330078 86.059212 2519.249023 89.03788 104.371758 93.032684 4063.191895 95.048035 5959.496094 96.080276 639.191711 98.095604 14130.010742 100.075317 1253.885498 102.090836 2324.603516 105.032608 512.480713 105.069191 1329.661499 107.047935 1712.490112 107.087578 214.074005 109.027351 1309.644287 109.038078 62.836933 109.062729 263.710999 111.043602 125.217422 112.077049 176.95874 114.090714 7686.002441 115.054222 10.526086 116.048462 432.993683 116.106201 4521.623535 117.069443 296.080566 121.026794 672.197998 121.064438 412.247986 123.043877 5740.45166 128.048737 488.78064 128.059891 82.313034 129.069427 588.020508 131.046768 346.166718 132.043808 746.111389 133.028046 1297.031006 133.065048 604.57196 134.059387 280.86969 135.081055 291.432343 137.059662 816.071838 144.044052 349.117432 146.058929 566.320435 149.059418 251.502304 150.091721 357.35672 154.063538 319.464447 157.06485 265.480469 159.04538 94.265228 160.039215 358.500122 162.054855 3336.332275 164.08342 1514.600342 170.062469 80.684784 172.075455 941.884888 174.055252 322.595734 180.102478 1288.204834 188.07077 287.180542 194.118896 1266.316406 198.054214 107.106529 200.070435 3429.446533 208.131409 300.710999 218.081467 3179.522705 220.131943 408.532623 222.149246 3546.898682 222.16481 85.528267 223.120972 37.213055 235.106812 278.234894 237.133011 88.0 238.143967 3742.719971 254.138184 237.656631 257.127808 210.49794 275.140259 1595.717529 399.19281 1460.879272 END IONS BEGIN IONS TITLE=CCMSLIB00016264296 PEPMASS=310.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Esprolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CCc1ccccc1OCC(O)CNC(C)C INCHI=InChI=1S/C17H27NO4/c1-4-21-17(20)10-9-14-7-5-6-8-16(14)22-12-15(19)11-18-13(2)3/h5-8,13,15,18-19H,4,9-12H2,1-3H3 INCHIAUX=DMLSVZSUDBKLED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264296 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264296 SCANS=354 39.02161 242.050842 41.036964 638.166809 43.016541 24.096697 43.052971 911.997009 45.031834 157.279587 49.425365 60.988808 55.015553 242.710403 56.047935 9697.210938 56.055908 78.357269 57.032158 513.938538 58.063656 938.721008 59.048176 94.991615 70.062958 188.473328 72.043152 207.698074 72.079582 3103.342041 73.062347 56.991955 74.058586 4618.126465 74.066933 134.379623 77.036797 267.418335 79.052803 314.200714 85.062843 158.354492 91.052666 1137.340454 93.069336 267.554657 95.048347 94.027863 98.095505 2953.494629 100.112343 414.17746 103.052391 428.468384 103.06852 36.147831 105.068611 750.472046 107.048386 2574.523193 108.059799 62.818676 114.091621 130.604431 115.053055 421.42511 116.106438 4665.029297 117.070518 174.988495 118.355469 13.355218 119.048424 756.860107 121.064041 771.42981 123.063789 18.901875 133.064346 2712.23877 135.079376 277.215302 145.06427 3112.317627 147.081299 444.217377 149.059204 1687.446167 149.063904 29.720272 159.080704 614.371948 161.059189 3169.515869 163.074051 617.07135 173.09848 71.318382 180.101273 92.645561 187.074539 434.343445 187.08223 38.352962 204.101227 368.837616 205.085205 482.668152 222.11084 80.225075 222.149185 83.490646 233.125885 17.923597 246.150711 78.158508 264.157349 429.123077 268.152374 119.056503 292.190948 305.167206 310.201538 1755.751099 END IONS BEGIN IONS TITLE=CCMSLIB00016264297 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIMU-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21 INCHI=InChI=1S/C19H26N4O2/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,12-15H,8-11H2,1-3H3,(H,20,24) INCHIAUX=AFOFVIBWSLOHFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264297 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264297 SCANS=355 39.022472 98.673622 41.037235 154.908463 42.032459 399.367035 44.047546 308.526123 49.005638 68.768181 55.052876 122.950211 57.056339 112.532295 58.027695 81.623863 58.063992 462.237152 60.110664 52.335537 67.05291 3174.973633 68.04847 214.832199 69.068718 117.204086 70.027481 131.910904 70.063423 779.05719 77.037285 2377.065918 77.047523 56.626778 79.054497 158.726212 80.047729 251.662781 81.068947 80.050751 82.027077 218.705276 82.064163 826.012817 84.043671 693.826965 85.038315 166.522232 90.940788 29.489134 91.052917 3909.129883 91.059906 64.58036 92.047478 97.508087 93.068947 8869.87793 93.07946 113.922913 93.642502 12.852978 94.064133 332.279877 95.086006 480.07901 96.079895 397.56189 98.095436 2679.425049 105.045174 69.878517 107.048073 85.495216 108.079758 456.838043 110.059929 468.000702 110.09581 452.115021 111.054359 495.318817 118.063705 132.052689 124.111282 2709.685303 125.070488 254.700912 135.055222 979.052979 136.075089 261.022339 139.123932 35.704556 167.046936 19.720369 167.069809 35.594357 167.105026 35.067825 167.117874 77526.53125 167.133484 955.542236 167.145004 14.035827 167.191711 18.351267 167.498367 41.489574 167.842422 11.995297 167.860443 15.005034 168.110397 235.696915 168.140686 42.82785 168.760513 30.398817 168.813431 25.453131 169.289368 23.762386 177.10141 293.331635 343.214172 442.136108 END IONS BEGIN IONS TITLE=CCMSLIB00016264298 PEPMASS=356.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prosulpride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C16H25N3O4S/c1-3-8-19-9-4-5-12(19)11-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-2/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)(H2,17,21,22) INCHIAUX=SZEAUPPGLDXGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264298 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264298 SCANS=356 39.020512 196.392151 41.036659 648.433167 42.032234 520.968384 43.052612 1145.659912 44.048004 1268.280273 51.020725 111.743477 55.052776 1902.542847 55.056881 172.86026 56.047955 6054.177734 56.053387 267.973907 57.068428 128.165451 65.032265 129.23288 65.037018 385.012482 67.052711 1555.598267 69.068512 240.882828 70.06366 5167.267578 70.072937 59.929344 70.68541 33.438663 72.079628 11861.671875 72.088959 58.273212 72.70993 114.122673 75.021576 2641.295654 76.028763 166.834549 77.036964 1336.076416 79.016922 108.371735 79.040321 828.286255 79.05323 76.897743 79.061607 101.291855 79.979523 111.122673 81.032181 110.908928 82.063339 669.453552 82.993759 155.087341 84.07959 28038.291016 84.087532 345.261078 84.35128 11.312267 84.701721 35.315994 86.005257 178.251297 90.032707 156.364288 92.04805 283.652405 94.063553 218.356827 95.048279 434.361053 97.086876 121.481453 98.095505 6460.305664 105.03331 241.005508 106.040077 526.319214 107.01162 288.526001 107.035767 623.66925 107.048615 226.607849 108.017593 249.345642 108.042976 1530.11438 109.027122 1083.730469 110.09594 304.942291 110.988472 82.782532 112.039543 93.269485 112.111404 15366.311523 112.909065 24.434937 120.042191 71.69519 120.054237 40.604118 124.111137 732.098511 124.123085 61.51305 126.127403 61810.609375 126.140717 320.611938 126.222328 19.972128 126.31118 11.656134 127.871643 19.157997 133.027832 1368.111328 134.035477 1923.172607 135.030853 303.620819 138.984161 1170.161865 141.139221 285.942291 144.139343 107.44239 156.009415 131.477722 170.999298 419.716522 184.017288 509.287445 199.008194 180.031601 214.016602 32880.679688 214.3284 10.656134 215.120102 18.561335 216.013077 410.795502 216.033127 95.64122 231.044876 372.109711 285.090881 726.853455 297.090851 883.624634 310.108643 105.912659 314.114563 203.375473 354.146973 365.836334 356.01651 63.908928 356.163849 25889.892578 358.109741 37.557606 END IONS BEGIN IONS TITLE=CCMSLIB00016264299 PEPMASS=503.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [CCS=223.425]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31) INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264299 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264299 SCANS=357 43.016926 16.01893 81.070465 27.16271 151.095383 34.038185 194.114807 37.446312 217.083557 48.490128 430.25061 13.06643 430.257812 72.609917 430.275665 14.760906 430.280487 63.090202 485.329102 39.090561 485.335815 222.218567 485.356079 25.579145 486.309021 21.84454 486.317932 83.933083 486.326355 12.917416 486.344604 74.278687 503.331299 21.430796 503.346008 2785.162354 503.367004 50.788692 END IONS BEGIN IONS TITLE=CCMSLIB00016264300 PEPMASS=481.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [CCS=225.406]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31) INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264300 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264300 SCANS=358 37.005482 45.237038 39.021286 129.07991 41.037025 372.529968 43.052509 179.232559 45.031792 1263.307129 55.016102 91.632805 55.052681 194.553909 57.068329 338.001923 58.064049 195.903198 67.053474 72.112549 68.047928 116.646355 69.032158 538.564697 69.068222 185.229324 70.063652 367.947662 71.048065 228.778381 73.063751 1715.676636 74.095108 1155.432373 75.042633 165.7659 79.053566 163.393112 81.032944 100.828583 81.068306 146.786102 83.084755 94.674896 86.058403 135.484039 91.053421 435.12915 93.069344 253.368744 94.040497 62.753197 95.085091 103.411568 96.079636 63.397724 97.028259 64.595573 97.09935 62.032684 98.058899 352.59021 100.074768 97.462914 101.058357 185.046722 105.069466 66.980141 107.048355 659.452454 107.08445 187.534866 109.028381 60.389984 109.06424 499.507263 110.094444 123.056229 112.075134 377.959503 112.110733 67.111496 114.090187 77.324837 114.12558 75.842575 115.053391 148.441391 116.070862 76.156281 117.069138 454.598389 119.049355 60.303646 119.085548 242.556625 121.064384 451.225311 121.101158 229.097717 122.034782 238.520493 123.080078 220.479065 124.075272 150.038254 124.114906 67.254646 126.090782 640.734497 129.070541 51.751106 131.085922 73.983047 133.066223 44.040565 135.043747 931.287537 135.080368 215.890182 137.059433 2739.23584 138.089188 135.828491 138.127579 141.954834 142.122864 606.236938 145.06514 220.80455 147.081329 167.817444 149.060822 208.940109 149.094467 214.232574 151.075241 1184.730225 152.106598 92.685806 152.142944 78.426491 156.135742 94.514076 159.081146 64.64016 160.051987 64.562256 163.075348 1214.908447 170.15303 31.817207 171.081177 109.805618 175.073502 213.315155 175.080536 72.080925 177.09108 1164.335815 179.106277 645.085693 180.137878 500.035553 185.097168 101.346504 187.075699 306.400818 189.09079 254.79483 193.121002 101.775085 194.154724 1095.75061 197.096085 84.577606 199.110809 94.80159 201.091934 78.5429 203.109146 122.994377 205.122208 172.590759 209.117447 5649.983887 213.126572 140.495193 215.10788 181.37854 217.12529 76.523476 225.127167 65.92627 227.108017 121.721802 227.142563 73.108002 229.122787 257.688873 231.137436 85.833771 233.152954 67.637543 241.121765 162.897125 243.100983 97.090019 243.137741 156.880173 244.145508 368.091797 245.116562 74.375732 253.160614 63.722103 254.166611 112.020523 257.116547 73.309464 257.121704 114.479759 257.152924 188.555649 259.132355 150.581268 261.145111 130.597885 261.150848 78.861282 267.139038 75.993263 270.164642 35.233372 271.131775 103.698051 277.177277 172.188828 281.152618 150.401672 285.147888 298.458588 285.185608 493.862274 289.177795 69.762985 299.165375 150.165451 300.196899 71.13855 301.178925 159.586349 303.158966 113.085518 313.181671 128.928604 317.175507 209.425232 317.210114 305.858063 317.214111 146.889114 318.205505 313.089111 322.239685 78.109619 323.200348 76.96508 330.205414 281.644531 334.237305 269.552612 336.216431 91.235863 340.227112 61.072933 341.210266 89.09227 345.240021 80.991135 355.225983 173.081635 358.237579 144.12291 359.221283 110.536232 373.236664 353.852478 390.263794 792.928101 391.248169 308.089752 408.273895 455.107819 445.339539 77.860397 463.350525 109.296875 481.364807 59.757824 END IONS BEGIN IONS TITLE=CCMSLIB00016264301 PEPMASS=352.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=meloxicam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264301 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264301 SCANS=359 42.032448 432.437988 44.048035 119.637527 44.97765 715.352661 49.759876 55.132244 56.048508 328.613739 58.027576 122.072762 59.987839 64.67907 61.009003 47.263401 69.043686 142.889648 70.027794 140.329361 73.009445 7345.196777 73.016098 136.064987 74.008041 55.989063 75.004898 51.309525 76.029381 74.768784 77.036865 369.986359 86.005219 113.532349 88.019844 1826.166504 89.326782 15.638303 92.026436 43.601139 97.009109 366.125092 104.023987 267.326233 104.028297 96.630211 109.009636 450.16217 111.005104 70.543587 113.016045 374.376495 113.999603 832.557312 115.022217 90.783119 115.031929 42112.207031 115.044128 278.981659 115.344177 31.812065 115.745628 34.724247 115.905548 31.763931 115.91436 15.75093 115.927383 13.769527 116.029495 59.068291 117.027924 675.137939 125.002937 98.76329 127.030762 311.90976 137.005966 233.415543 141.011383 13907.836914 141.021057 233.243408 141.029388 10.087386 142.286346 17.89963 142.416046 19.307587 143.007477 161.670288 146.058075 108.104263 153.000214 488.544678 164.016708 102.555611 165.001419 81.571892 166.03476 56.512146 168.997055 185.990616 184.05481 129.346161 194.025955 353.700531 210.021576 222.497849 265.01239 223.983856 END IONS BEGIN IONS TITLE=CCMSLIB00016264302 PEPMASS=356.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=134017-78-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(C)NC(=NC1c2c(ccc(C#N)c2)OC(C)(C)C1O)NC#N INCHI=InChI=1S/C19H25N5O2/c1-6-18(2,3)24-17(22-11-21)23-15-13-9-12(10-20)7-8-14(13)26-19(4,5)16(15)25/h7-9,15-16,25H,6H2,1-5H3,(H2,22,23,24) INCHIAUX=XOYZVGFXSLYSCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264302 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264302 SCANS=360 41.037018 342.93924 43.027264 1223.268677 43.053017 399.661774 59.048008 2518.468506 61.085274 29.023363 68.023094 2828.025635 71.084671 814.005188 77.037636 89.354561 85.049644 17667.367188 105.067276 111.732475 115.055908 96.866241 132.044907 1312.020386 144.043808 1507.285278 155.128922 130.839371 160.075699 8099.312988 184.076492 108.110397 286.131348 378.547882 END IONS BEGIN IONS TITLE=CCMSLIB00016264303 PEPMASS=516.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=glyburide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264303 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264303 SCANS=361 45.031254 125.0 62.501621 11.0 69.069176 99.0 95.047882 96.0 99.04422 109.0 113.208527 11.0 238.134735 88.0 271.116333 76.0 310.862732 11.0 341.082642 11.0 368.03125 95.0 377.147217 51.0 391.047363 3010.414551 391.100189 75.0 392.773041 15.0 393.015869 31.0 393.044128 899.956055 393.059448 70.0 395.111023 14.0 395.179688 32.0 417.031982 1197.562012 419.029938 327.0 419.32254 63.0 455.453369 11.0 515.26178 81.0 516.122253 90.385712 517.317383 72.0 628.835876 11.0 826.820251 12.0 842.904114 11.0 1046.476196 11.0 1155.095581 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264304 PEPMASS=494.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=glyburide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264304 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264304 SCANS=362 55.052753 657.116882 77.037476 1268.069336 80.048325 99.11554 83.084854 1041.791748 91.053848 550.461731 93.083336 21.768921 95.047882 96.346169 100.110634 908.677979 102.049614 97.115982 103.053452 3576.781738 105.069412 1486.752319 107.04847 1330.086426 110.998711 704.232605 112.99527 109.692787 113.015137 214.347961 115.008163 48.730854 119.048851 1697.160889 119.068443 96.019257 120.079468 166.095383 120.690102 77.308548 121.063126 630.177307 125.986183 915.446045 131.059845 2127.166016 134.035538 630.937378 134.095551 633.71875 138.021805 396.154938 139.004913 351.249878 141.011627 235.919754 155.014175 112.326912 166.032288 102.673531 167.015884 1814.373901 169.004761 48938.328125 169.029953 61.775787 170.052399 19.750113 170.434235 32.903717 171.002487 7332.979492 195.083008 92.711601 196.086365 90.192116 198.032013 1687.112549 200.028625 181.384186 209.094757 199.672638 210.103821 420.811462 245.036346 235.613953 245.072708 390.878693 245.999527 286.192108 258.088623 106.134796 259.052032 1861.9021 261.048859 633.711609 271.053436 84.288849 288.078857 4427.001465 304.073547 9693.037109 352.03894 1069.820923 354.035736 103.077026 369.066895 7284.058594 369.094971 104.653831 END IONS BEGIN IONS TITLE=CCMSLIB00016264305 PEPMASS=456.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cadisegliatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1 INCHI=InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27) INCHIAUX=HPGJSAAUJGAMLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264305 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264305 SCANS=363 39.021492 93.34874 41.03746 345.757324 43.052917 245.193298 53.037006 354.443237 55.05262 2668.010498 56.048122 155.561966 57.031818 281.512604 62.022331 419.355011 65.038017 165.362381 77.037384 359.140717 79.052971 3907.249023 81.04525 30.064075 81.068878 62672.933594 81.079773 728.411133 81.329826 57.626045 81.335144 37.836132 81.591278 26.099792 83.084145 4346.833008 98.09597 818.140747 99.079071 623.508423 100.111259 320.839264 109.099312 105.94014 114.954437 225.565109 124.075371 1216.464233 131.979843 741.681702 135.118088 99.256302 141.126236 440.446381 142.086197 2765.078369 144.989471 173.80188 157.96077 150.584045 158.153931 488.849762 170.967224 72.843491 180.173859 526.323547 184.134003 193.025223 190.994919 1320.901978 206.15657 296.992645 216.973557 1313.954346 224.164429 757.835571 240.231415 2730.053711 END IONS BEGIN IONS TITLE=CCMSLIB00016264306 PEPMASS=359.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=143690-42-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1 INCHI=InChI=1S/C19H22N2O5/c20-13-3-1-4-14(7-13)22-6-2-5-21-10-15-11-23-18-8-16-17(25-12-24-16)9-19(18)26-15/h1,3-4,7-9,15,21H,2,5-6,10-12,20H2 INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264306 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264306 SCANS=364 39.022984 540.023071 41.038845 742.236755 42.033592 251.633636 43.053738 177.059067 44.049404 2453.601562 56.04932 6156.445801 58.065567 304.890869 65.038971 478.958954 67.054573 185.263306 68.0495 531.406372 70.0653 7914.678711 70.072212 135.430725 77.038048 441.825378 79.055687 207.153122 80.050079 134.366364 80.704842 10.556557 81.054672 91.773773 81.07016 194.198151 82.065163 354.315247 92.049469 1257.762695 93.03376 582.899902 94.065163 2066.718262 96.080482 154.841858 98.096306 31005.804688 98.10881 162.100235 98.318115 36.24424 98.743729 26.407415 105.068306 156.248215 109.029556 83.0951 109.05278 1012.947754 110.059837 3014.763428 115.053017 144.628616 122.060196 6276.511719 122.070198 194.759735 133.028763 659.257812 135.045425 334.252197 137.022232 100.859863 147.044083 147.375366 148.076019 99.384377 150.091934 3928.683838 151.039795 284.915985 153.017349 524.612305 162.093597 140.628616 163.039413 173.525925 192.067093 126.198158 207.149277 3760.189209 222.075317 321.218903 222.079727 246.719421 250.107758 9097.317383 359.162109 1691.574829 END IONS BEGIN IONS TITLE=CCMSLIB00016264307 PEPMASS=307.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metioprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cc2cnc(N)nc2N)cc(OC)c1SC INCHI=InChI=1S/C14H18N4O2S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=HRZQMMXCASMDBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264307 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264307 SCANS=365 54.033787 162.964996 60.056175 106.273048 79.029739 84.3769 81.044914 4156.982422 97.06279 90.329056 106.039795 182.52742 110.059196 343.339294 115.054428 166.726959 123.066895 7967.331055 123.078766 154.865814 130.063416 101.731621 135.064407 173.453903 137.061096 69.952156 142.06369 106.043175 143.050323 70.207703 146.081161 106.627769 148.073349 282.373383 149.061295 119.891479 160.077499 164.593933 161.081284 937.663574 170.061646 129.199539 172.076553 64.476082 173.08165 281.574097 175.085495 113.346558 182.039688 255.926498 186.03743 130.83548 186.054657 179.883316 187.097748 372.878632 197.062973 929.606079 199.073257 145.252045 201.077423 372.204712 201.113007 195.099182 213.11232 128.498245 216.100357 671.934082 227.093552 125.08168 229.108246 627.324402 244.096909 815.378418 245.084427 233.11319 246.093475 1456.332886 257.103668 228.646362 259.119202 14989.057617 259.130096 127.541428 261.057678 34.389732 261.080444 360.492401 273.080383 282.208893 277.075867 3049.248291 291.090302 2327.84082 307.12262 5692.437012 309.118164 132.532089 END IONS BEGIN IONS TITLE=CCMSLIB00016264308 PEPMASS=455.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fuprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1 INCHI=InChI=1S/C28H30N4O2/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23/h1-13,21H,14-20,22H2 INCHIAUX=HMTJIKVWJRSKMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264308 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264308 SCANS=366 42.033379 114.4263 53.039261 133.718384 58.064537 123.675026 68.049782 66.128571 70.065392 937.801697 81.033409 1028.326294 82.065361 78.390144 84.069038 83.999535 91.054398 771.822144 94.066231 109.617134 95.01281 194.92778 97.075958 587.881897 99.092461 719.638794 111.090248 69.057381 115.054749 1066.127441 115.062752 72.979996 117.070045 15147.535156 117.07962 158.042862 123.044304 88.026344 124.09951 1567.336792 132.069962 53.479836 172.111374 101.363617 182.08577 116.814461 183.093063 490.614746 193.073334 95.977547 211.087143 1704.826294 211.09668 86.69735 215.154816 5006.774902 216.110519 60.739464 226.110611 80.758507 241.096405 131.580811 253.10141 69.558823 255.109924 92.569107 270.122803 106.640747 337.166962 323.447632 357.161407 282.0672 455.244904 136.344406 END IONS BEGIN IONS TITLE=CCMSLIB00016264309 PEPMASS=368.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTM-1086 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1 INCHI=InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25) INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264309 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264309 SCANS=367 42.033642 1989.093018 55.018185 547.841614 56.047806 54.858566 58.064491 216.700974 70.050507 86.149033 70.065346 62968.484375 70.075142 919.525269 70.308472 116.530304 70.31395 45.245964 70.566528 23.461346 70.637093 20.796352 70.682739 28.940598 70.725052 15.786193 70.7686 31.032661 70.83976 43.849499 70.95768 22.061377 70.986824 11.941522 71.062897 156.103714 80.050079 63.894943 82.064926 434.400085 85.076042 199.645691 91.05468 331.177887 97.076195 98.008797 98.083893 5774.837891 98.127907 19.655193 101.107544 413.859192 103.053856 252.932724 109.010742 87.985809 109.102592 71.801956 111.090797 258.504456 112.099594 114.568604 113.10746 39815.375 113.120102 250.178879 113.127022 30.350182 113.415413 13.06018 114.955719 13.850191 115.054001 441.666687 117.070175 1394.209473 131.047714 263.783966 136.023315 183.636887 152.016205 131.184341 162.039352 62.579834 183.087021 37.579918 195.088989 55.946262 196.090729 43.44894 212.049759 20.02141 214.069092 369.757782 268.081512 266.809143 368.17688 678.481628 368.211731 38.763145 369.352448 39.833988 END IONS BEGIN IONS TITLE=CCMSLIB00016264310 PEPMASS=293.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ELANTRINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC=C1c2ccccc2CN(C)c2ccccc12 INCHI=InChI=1S/C20H24N2/c1-21(2)14-8-12-18-17-10-5-4-9-16(17)15-22(3)20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3 INCHIAUX=YFFIQHDMUUCCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264310 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264310 SCANS=368 58.065216 167.800491 84.080421 321.990723 115.053764 109.430748 120.081757 116.646683 128.063766 51.382782 141.067642 81.969803 143.084946 69.246384 179.084549 53.023312 207.103699 173.781357 209.120621 60.884579 222.126373 426.410065 248.144089 234.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016264311 PEPMASS=449.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MBX-2982 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1 INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3 INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264311 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264311 SCANS=369 44.979488 195.479172 53.038673 230.167542 54.033394 77.397003 56.048851 119.10244 67.053955 275.091797 68.049446 1080.397095 70.995209 2297.924072 73.011978 524.319153 77.038605 378.711456 78.033356 100.36393 79.053841 286.441864 80.049393 1219.609497 80.062271 99.950905 82.065018 2052.138184 83.074554 154.64888 85.010803 406.500549 91.054459 133.072556 92.04953 272.631836 94.065086 728.925354 95.047867 80.085373 97.010979 1654.546997 98.006088 882.271973 98.017723 41.397007 100.021347 3979.573486 100.032364 54.914623 103.054588 93.134468 104.049782 146.875137 106.065369 2183.550781 107.060547 2493.17334 107.071388 286.956268 108.055008 582.559265 109.076668 302.168945 112.021744 2146.300537 114.03688 506.693634 118.06469 751.991516 120.062302 77.586975 120.080444 864.644653 122.071609 1507.639404 123.026871 212.032028 124.021812 438.29776 124.086838 2437.654053 125.071053 231.468521 126.037193 11938.664062 127.033447 164.061905 130.065567 959.71405 134.071518 2993.338623 134.082611 91.229454 135.079102 8519.72168 135.091644 484.154358 136.021484 348.815399 136.098679 243.218063 137.029221 1172.289429 137.082794 215.7108 138.037018 3181.289307 138.045212 353.492065 138.103531 107.547493 140.032867 103.416229 140.053253 3168.222168 141.041214 193.731064 147.079346 481.9328 147.091797 712.447205 148.086838 10885.623047 148.098175 172.147278 150.039169 476.936218 150.090988 33.905014 150.102173 1683.736328 152.05304 1736.256714 153.050079 102.22625 154.065399 137.581696 154.069931 184.874023 159.078018 167.09819 162.102264 4780.352539 162.114975 139.37674 163.045242 317.506958 163.386063 71.088577 164.041382 190.927444 164.052597 4552.154785 166.048782 221.842056 166.068665 2523.402832 171.053223 77.232658 171.090958 170.33725 174.103134 2234.166016 176.120361 615.803772 180.058853 248.049088 180.072174 186.078964 181.079376 434.836639 182.075027 1384.662842 186.103302 1740.341309 188.118134 4353.5 190.13353 216.075821 198.10228 320.221436 200.119339 488.336212 201.115387 157.701843 204.05867 999.603638 208.092285 704.908325 211.11409 95.816437 215.126297 288.27536 217.079147 59.813232 217.143585 481.80899 218.074768 5522.641602 231.080658 95.075768 232.052185 61.675556 232.092056 210.615814 233.084259 346.46048 241.144135 305.622223 242.071777 59.996796 243.095947 84.672356 244.089371 3667.48291 244.104355 155.294052 253.144516 1273.233032 260.108002 597.434143 270.103638 534.475281 272.110199 471.324097 285.115356 498.29834 287.111298 57.68837 287.132324 24863.744141 287.152222 87.045891 288.034637 10.636072 288.477295 39.586979 288.504822 35.124859 289.128448 408.320129 298.09845 294.80899 421.180542 3089.480713 421.213684 79.495193 END IONS BEGIN IONS TITLE=CCMSLIB00016264313 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bergenin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3 INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264313 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264313 SCANS=371 45.033218 269.271942 71.012474 94.251434 77.038094 489.203522 79.0541 298.463593 82.041451 407.135193 91.05442 242.863251 95.050362 138.53154 97.06337 109.642921 103.055626 166.642914 105.033371 125.963165 111.044189 180.887833 120.021126 176.828842 121.029404 358.540588 125.059998 291.8862 127.054703 107.971329 131.049347 544.308777 133.028503 287.213715 138.031937 142.5569 147.043961 255.616669 150.030731 412.594696 152.01062 371.280975 153.055771 221.054916 159.043106 117.165421 162.031586 539.095032 175.038666 146.633881 176.046249 167.751877 177.011108 144.321854 177.018021 535.992676 179.033478 543.397217 181.050095 1527.432373 187.037872 383.739807 189.055161 105.950821 190.023911 107.005737 191.03331 423.13858 191.07132 93.91156 193.04921 578.095337 195.025803 485.071472 197.044937 377.778107 202.022995 117.520073 205.050613 513.199158 207.030441 165.49382 207.064865 289.286713 209.043335 590.969788 216.038925 127.197395 219.069199 339.161011 220.035538 90.485664 221.043472 215.951691 223.022873 167.108948 229.045944 107.882881 232.03656 146.963165 233.045425 522.425903 237.040604 233.168732 245.045868 130.5569 247.059677 262.097473 252.059601 115.017204 263.055573 153.828842 275.054871 77.479927 END IONS BEGIN IONS TITLE=CCMSLIB00016264314 PEPMASS=393.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tedizolid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4CC(CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3 INCHIAUX=XFALPSLJIHVRKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264314 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264314 SCANS=372 81.593353 11.0 128.067581 133.0 168.311783 11.0 194.403549 11.0 210.216782 11.0 218.996246 11.0 328.94928 11.0 329.428009 11.0 331.964264 11.0 333.580139 11.0 401.219299 11.0 608.545532 11.0 681.348694 11.0 820.326294 11.0 901.972961 11.0 985.124451 11.0 1119.328857 11.0 1144.41626 11.0 1235.592285 11.0 1255.190186 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264315 PEPMASS=371.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tedizolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnc(-c2ncc(-c3c(F)cc(N4CC(CO)OC4=O)cc3)cc2)n1 INCHI=InChI=1S/C17H15FN6O3/c1-23-21-16(20-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3 INCHIAUX=XFALPSLJIHVRKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264315 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264315 SCANS=373 57.033207 146.097366 135.0457 65.06015 140.047958 70.508324 148.05542 224.262131 166.063324 58.81015 170.038773 68.076279 171.047928 235.954712 174.067062 75.815964 184.058228 196.196579 185.050827 37.581779 186.068695 236.146622 198.071289 120.32019 199.065826 702.159546 201.08783 67.19339 206.086899 77.843269 211.068298 109.136963 212.074341 238.845108 213.070984 448.298615 213.082321 1037.381714 214.078598 129.486984 215.097885 58.704365 225.080917 249.026886 226.076782 166.361374 226.088333 327.623169 240.094254 190.486542 241.085968 65.311874 242.095642 213.724289 243.104477 218.033096 255.105667 372.009521 269.119843 867.850159 287.083008 465.820526 288.090668 6485.095703 288.106415 118.405396 299.130524 135.511124 303.077789 106.005936 313.084167 115.407982 314.093567 1619.602173 315.114624 84.806595 316.107941 1371.77771 343.100861 82.882385 343.120544 7902.926758 343.137207 94.36364 344.139862 119.115555 END IONS BEGIN IONS TITLE=CCMSLIB00016264316 PEPMASS=431.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=benzthiazide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1 INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264316 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264316 SCANS=374 63.995457 51.269039 65.038902 230.995361 91.033722 84.351196 91.054367 16495.246094 91.063034 124.95237 92.147446 12.693306 END IONS BEGIN IONS TITLE=CCMSLIB00016264317 PEPMASS=435.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NGD-8243 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1ccc(Nc2c3ccc(-c4c(C(F)(F)F)cccn4)cc3ncn2)cc1 INCHI=InChI=1S/C21H12F6N4/c22-20(23,24)13-4-6-14(7-5-13)31-19-15-8-3-12(10-17(15)29-11-30-19)18-16(21(25,26)27)2-1-9-28-18/h1-11H,(H,29,30,31) INCHIAUX=VTANGSDRFFLTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264317 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264317 SCANS=375 93.056702 303.588745 123.034698 76.57946 142.045273 1393.538574 145.025406 849.505432 162.056183 129.872269 168.069656 102.282539 172.03511 153.94516 187.047775 135.731781 197.048111 144.71843 202.046906 125.607094 222.054047 119.19973 224.05864 127.734863 229.055191 224.745193 415.09491 114.16243 416.099701 108.074654 416.111725 43.562393 418.073608 51.017956 434.885101 39.830132 435.078339 210.913147 435.103943 30347.951172 435.128876 83.764969 436.126068 78.90419 436.567749 22.475361 436.580231 22.23217 END IONS BEGIN IONS TITLE=CCMSLIB00016264318 PEPMASS=362.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bradanicline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1C2CCN(CC2)C1Cc1cnccc1)c1cc2ccccc2o1 INCHI=InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26) INCHIAUX=OXKRFEWMSWPKKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264318 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264318 SCANS=376 41.043938 101.560516 42.040211 382.755707 44.055462 374.943787 55.058338 414.041138 56.053909 965.590942 56.058945 19.424347 63.026623 51.174892 65.042511 605.148193 67.045372 102.194191 67.057541 338.2341 68.052544 495.226685 69.072662 53.691631 70.067154 494.921051 77.040146 108.918884 78.034737 87.032875 79.056572 408.170319 79.132477 11.694544 80.051491 587.517273 81.071236 76.898529 82.06678 2993.519287 82.116219 14.076075 83.07502 582.67334 89.040398 2333.135498 89.050087 97.564835 91.055206 501.239868 92.050819 5992.385254 92.057861 94.061714 93.052872 83.976875 93.066376 48.082161 93.072311 71.741318 94.066612 3113.266602 95.073967 51.007584 96.082016 2478.74707 96.093651 23.643892 103.05526 126.019974 104.050926 72.049355 106.066231 1670.028198 108.081734 1400.491943 110.060394 75.490746 110.095695 46.54615 115.054367 57.467991 117.03299 52.859276 117.058403 1246.358398 119.050011 95.89959 119.057907 50.406475 119.074539 77.84687 120.08075 775.430664 121.076965 104.382431 122.096298 74.627678 128.058441 56.884293 129.070175 99.603516 130.055695 45.092808 130.065186 1236.994995 131.0495 92.970192 132.067657 40.799297 132.080673 858.780396 134.097183 66.25869 135.089005 75.546616 141.069733 37.869488 142.064606 306.820312 143.072876 514.630493 143.089066 45.382446 144.080978 632.700256 145.02832 9591.970703 145.039093 46.822964 145.07431 93.381767 145.100815 62.081715 146.055206 23.298521 146.096008 653.265747 147.043304 86.594551 154.063522 36.481815 154.068802 28.477522 155.073456 103.763771 155.087601 54.057014 156.079956 482.810486 157.073746 59.10754 158.096405 1767.238403 159.091431 547.914612 160.111847 657.138123 162.053589 287.799591 168.082138 128.878815 169.091293 118.538048 170.095093 147.206589 172.07811 52.593994 172.101501 101.217461 172.112274 3288.758545 172.127579 70.884567 172.19249 20.744524 173.106476 336.369324 182.09996 53.754158 183.102036 52.452839 184.112259 822.244995 185.107437 11.146327 198.0923 42.93924 199.122543 144.76326 201.122147 17.019302 201.139114 11082.84082 201.147705 50.303406 201.157272 50.517731 202.380646 15.287436 216.149033 34.485077 224.10701 59.455956 228.102203 162.671753 257.130707 263.657104 307.146759 23.094557 315.144775 44.157669 317.158813 30.938549 333.157867 37.748997 333.162598 644.906799 345.151886 59.60622 345.163208 128.579468 362.187042 5383.480469 362.212311 83.933228 362.225067 56.552998 END IONS BEGIN IONS TITLE=CCMSLIB00016264319 PEPMASS=396.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cloricromen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)COc1c(Cl)c2c(cc1)c(C)c(CCN(CC)CC)c(=O)o2 INCHI=InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3 INCHIAUX=GYNNRVJJLAVVTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264319 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264319 SCANS=377 39.032352 71.472 41.044498 113.29026 43.023724 489.867798 45.038742 198.779037 57.037258 69.944359 58.068409 79.567017 59.016682 1423.397217 59.053547 156.266891 86.098671 426.018402 87.047356 65.124733 104.061348 67.250893 115.054207 419.281616 117.069695 896.381348 120.057991 74.724655 125.015671 25.882494 127.054466 121.85862 128.062088 601.752747 129.070099 1131.427979 132.059525 21.420561 144.056366 175.389603 145.06366 1585.209229 145.067749 324.296173 151.03009 197.405685 152.03891 46.368244 153.045486 58.50161 155.048523 163.912292 157.064026 292.917633 158.071625 665.530762 163.030212 239.992462 164.035278 46.432739 165.008911 184.662643 165.047256 256.304077 167.042114 46.000374 171.046448 47.709789 173.059036 563.877686 174.067795 670.595886 175.031631 55.00491 179.026016 119.151894 180.032745 930.533142 181.005081 193.249344 185.059799 118.018379 186.064392 69.417305 191.025177 179.64653 192.033081 137.263565 193.003937 71.539146 193.041718 514.777344 194.013321 60.565857 207.019394 197.945236 208.02916 491.436035 209.036697 554.674133 211.034653 142.955551 221.036209 992.086426 232.073242 143.863708 235.017578 63.489662 236.0242 3789.54126 238.018723 650.442139 249.032227 630.116943 265.06369 119.284813 267.043457 127.925797 277.591217 94.120171 295.036713 10841.788086 295.046967 32.065727 295.056305 52.214252 295.075226 66.886497 295.084717 52.269672 309.112335 160.914139 322.922913 23.832451 323.03418 32.926067 323.068329 55882.570312 323.090088 424.330658 323.214783 15.332076 323.23999 11.127701 323.406616 27.979683 323.601532 43.30201 324.302582 39.818821 324.488007 23.161194 324.519958 27.883049 324.5755 45.581623 324.620728 19.541103 324.906586 33.873707 325.282745 18.848076 326.050934 16.691578 326.125061 24.394325 326.19342 16.943419 326.473541 10.208777 326.496735 30.268818 396.157379 1093.614746 END IONS BEGIN IONS TITLE=CCMSLIB00016264320 PEPMASS=299.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VORTIOXETINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1 INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264320 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264320 SCANS=378 41.044605 45.352501 42.040382 199.450546 44.055519 1313.174683 44.984932 510.092804 53.04303 49.429569 55.046577 41.123165 56.054047 455.33136 58.069336 466.002014 61.01329 31.639896 65.041771 1499.503418 65.051781 26.734941 68.052826 93.897049 68.981537 152.407104 70.067757 617.684082 77.041031 600.184387 77.048042 46.829018 79.056442 387.153076 80.051262 152.134506 83.061996 29.140896 84.070732 59.134018 89.040489 37.545994 90.04882 77.675621 91.055687 842.095581 92.064606 44.863087 93.058517 338.091461 93.070946 140.010376 103.05542 131.052185 104.050179 572.629272 104.061356 61.598042 105.071075 576.549133 106.065849 2568.843994 106.075409 68.397293 106.371628 17.402212 107.073853 153.394547 107.085999 199.272781 107.396286 30.260857 108.002937 75.382912 108.989296 72.220695 109.011375 18476.572266 109.024132 207.415985 110.017776 130.119492 110.621307 12.544363 111.008446 110.061386 115.05545 52.221401 116.050156 292.244568 116.061394 188.155991 117.057899 4822.705566 117.069054 17.820791 118.062668 22.04718 118.076019 68.128967 118.080139 59.418972 119.05899 43.637798 119.081238 28.178556 119.086113 320.027313 119.66732 13.010779 119.701683 15.454776 120.081322 5970.871094 120.094025 74.368607 121.011368 100.531845 121.077339 91.83651 123.02816 200.358932 124.021065 199.761703 129.070145 108.611252 130.06459 197.361465 131.05928 68.747902 131.086807 252.373337 132.067398 271.633057 132.081284 444.719025 133.087708 44.223564 133.101791 703.769653 135.013779 130.799026 136.003799 52.30098 136.021881 2628.226318 136.031403 122.153709 137.018829 67.177696 137.04361 196.652817 138.038437 131.032379 143.071396 79.524368 143.075546 32.850109 144.080612 174.488297 145.075912 86.644234 146.097427 74.382355 147.091583 483.60141 148.02121 1546.556641 148.033142 52.344654 148.068085 12.654357 149.04335 64.133965 150.037277 16410.734375 150.04718 44.218502 150.054352 29.01438 151.046448 217.587677 151.147552 15.96348 152.03273 204.65126 160.099655 126.917542 161.107254 433.858673 162.03479 31.389061 162.037903 23.456934 163.046967 27.427929 163.057922 25.817093 164.052399 311.111267 164.057053 32.200291 174.035767 28.775902 176.052872 424.101013 180.080139 289.11673 191.059631 89.797394 191.064453 217.508423 191.07341 34.273834 193.080307 299.710632 194.097031 62.585205 208.113434 29.033596 209.116409 15.623147 213.061127 727.60199 213.069992 41.396114 223.135941 41.761353 226.066879 16.180092 227.07843 48.570164 228.081421 32.418507 228.089554 29.931229 229.092285 80.334419 239.074997 58.284496 240.083939 264.852875 242.098434 333.241608 254.102173 57.00975 256.115234 2867.037109 256.128479 27.043745 256.137756 64.480331 258.110382 23.59656 270.119965 63.483837 282.130798 31.214231 297.135132 65.337257 297.142456 464.030853 299.157959 4428.104004 END IONS BEGIN IONS TITLE=CCMSLIB00016264321 PEPMASS=510.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Miproxifene phosphate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33) INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264321 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264321 SCANS=379 23.448589 21.492044 42.040379 190.059326 44.055504 1410.303223 56.053402 172.540359 57.062412 225.495529 70.068176 804.523987 72.002686 15.822534 72.08358 9698.286133 72.09304 81.015419 73.946861 13.621872 91.056572 104.193382 127.054512 147.93364 129.070023 482.140991 147.080124 97.653549 155.063263 51.609375 187.015686 96.634933 205.099014 36.566666 219.081375 19.086809 225.031021 171.442017 249.127365 92.025002 289.056946 59.7649 291.178925 48.423183 303.040009 19.192991 303.078613 453.140289 353.191345 15.834256 367.074036 30.822525 368.08075 39.5816 395.097931 42.932606 430.263336 95.425964 430.269287 127.60598 430.275635 195.166306 431.278107 228.607864 438.161407 83.842041 468.19635 31.525337 492.226013 147.309036 510.239868 2397.325439 END IONS BEGIN IONS TITLE=CCMSLIB00016264322 PEPMASS=399.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Camostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264322 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264322 SCANS=380 86.061714 529.545288 92.051598 307.554749 95.086052 43.376682 104.071518 2811.57959 118.053703 255.381454 120.045403 4673.075684 135.080948 450.120026 145.039383 977.5 162.066055 2866.447021 296.10498 2044.608276 END IONS BEGIN IONS TITLE=CCMSLIB00016264323 PEPMASS=558.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-771688 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1 INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38) INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264323 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264323 SCANS=381 91.055351 125.372131 99.019753 279.76947 117.056808 162.672089 118.064949 336.176056 127.052063 215.016296 130.070221 93.343033 131.072983 479.470642 139.088638 99.902618 144.084366 169.986023 146.096497 11726.451172 146.110443 199.183548 165.103134 137.670944 244.145538 1259.769775 246.160202 28795.513672 246.180695 274.282074 246.616486 10.76329 289.164886 1698.449829 END IONS BEGIN IONS TITLE=CCMSLIB00016264324 PEPMASS=374.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Volinanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3 INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264324 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264324 SCANS=382 103.055481 26969.277344 109.046028 734.528564 123.060829 52968.140625 136.051788 7641.660156 136.06398 45.152454 149.077011 75.717155 152.087067 9183.412109 357.205566 8112.42627 END IONS BEGIN IONS TITLE=CCMSLIB00016264325 PEPMASS=535.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CFI-400945 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)NC(=O)C21CC1c1cc2c(cc1)c(C=Cc1ccc(CN3CC(C)OC(C)C3)cc1)n[nH]2 INCHI=InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36) INCHIAUX=DADASRPKWOGKCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264325 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264325 SCANS=383 115.055473 55.644272 117.070015 24.173965 129.070023 35.855793 160.078262 70.451393 174.053207 38.146782 233.110382 45.328594 246.10968 28.389 247.123428 49.338184 377.151855 35.882156 391.166595 19.761398 392.175385 323.820465 393.184326 38.055 402.163116 106.852463 405.148376 148.128235 419.160095 31.862671 420.171204 2356.283691 420.197998 17.206591 END IONS BEGIN IONS TITLE=CCMSLIB00016264326 PEPMASS=456.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AT-1015 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc34)CC2)CC1 INCHI=InChI=1S/C29H33N3O2/c33-21-32-18-13-25(14-19-32)29(34)30-15-20-31-16-11-24(12-17-31)28-26-7-3-1-5-22(26)9-10-23-6-2-4-8-27(23)28/h1-10,21,25H,11-20H2,(H,30,34) INCHIAUX=BSPMYKLEFGUTSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264326 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264326 SCANS=384 41.045708 90.096977 42.039989 126.532806 44.055534 1149.510986 45.039101 742.886169 54.038818 80.515343 55.05788 133.318451 56.053516 1045.504517 58.033066 112.551933 60.048668 106.607269 62.062481 237.915939 67.045364 61.640636 67.057785 291.547882 68.052612 1180.229004 70.067406 152.020096 72.046745 229.494339 73.078072 57.382515 77.040871 110.07357 78.036263 63.618515 79.055977 98.569328 80.05159 90.487381 81.059204 201.957382 82.067146 1508.902954 83.050186 65.87281 84.082672 3498.391846 84.851868 21.693027 88.076881 36.181446 91.055779 128.358383 93.059433 98.569847 94.066528 5548.632324 94.07357 167.094406 96.081886 4828.147461 97.078117 61.946793 98.060844 73.825073 103.055473 106.984642 105.071487 79.666954 108.081795 65.775352 109.090721 119.149796 110.059479 97.757774 110.084618 536.995422 110.096924 219.511841 111.070099 46.276375 111.092461 1605.140869 112.076447 11413.78418 112.098854 41.17717 113.07325 29.363344 115.055397 61.905407 117.071587 54.900082 120.082336 179.754562 122.060257 968.134399 122.097359 83.767723 123.073807 28.421341 123.093491 58.330677 124.076767 85.329163 126.09166 168.251678 129.071533 234.884674 138.078781 191.031815 138.091309 2116.845459 138.103989 38.328293 139.086761 15917.058594 139.097015 176.477295 139.102478 64.059052 139.946625 26.086515 140.070694 52.685268 141.071304 109.241966 153.068985 32.969887 153.102417 128.021683 154.110107 144.055252 155.117874 2707.049072 155.134399 90.752808 157.095261 97.261909 165.102112 68.690735 166.085556 125.19577 168.089142 30.017282 179.086334 79.169632 181.097107 44.832409 182.091019 55.242374 182.095337 228.857162 182.102936 54.659882 183.079575 35.321144 183.112595 31656.425781 183.125748 99.540817 183.147003 22.436703 184.029861 24.140543 184.107162 60.120777 184.198349 34.472179 191.084717 689.344055 203.084122 59.441105 205.10141 245.174973 207.119324 60.480648 212.139816 643.180603 215.085449 50.722591 216.093994 100.642342 217.100494 153.247543 219.116272 19.588383 229.098267 136.477905 229.105759 38.480595 230.105255 126.260742 231.11673 162.535522 242.107529 91.098312 245.131409 287.802032 257.132141 80.863914 274.158875 9514.868164 274.172516 87.77356 275.180115 52.87991 275.744263 19.873281 300.173981 2070.817871 316.195679 41.676579 317.199585 40.641865 456.244324 161.425049 456.264557 12713.576172 456.287231 32.256664 456.306213 33.791203 457.834259 21.278002 458.717133 19.16881 END IONS BEGIN IONS TITLE=CCMSLIB00016264327 PEPMASS=323.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4986215 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCOc1ccc(NC(=O)C(C)(N)CO)cc1 INCHI=InChI=1S/C18H30N2O3/c1-3-4-5-6-7-8-13-23-16-11-9-15(10-12-16)20-17(22)18(2,19)14-21/h9-12,21H,3-8,13-14,19H2,1-2H3,(H,20,22) INCHIAUX=GSVWARIQXOMRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264327 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264327 SCANS=385 39.029507 88.350105 56.044567 17.479168 56.053795 7834.931641 56.059162 109.556847 57.037338 2395.76123 57.073841 145.945786 57.083889 50.295273 58.069176 164.228867 65.041534 140.264511 71.088013 45.411667 74.052711 37.788616 74.062653 19225.818359 74.070663 195.687561 75.059891 26.002899 80.052719 52.340122 93.034798 165.075729 108.045235 570.865356 110.060608 335.905121 110.067284 87.752693 133.05275 112.623222 136.041275 64.907326 138.05513 65.526199 148.076981 46.788647 158.06131 42.519783 164.07016 100.172272 222.18663 271.129883 250.181961 91.369064 END IONS BEGIN IONS TITLE=CCMSLIB00016264328 PEPMASS=409.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3573952 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c2c(ccc1)c(-c1nsc(CN3CCCC3)n1)cn2CC1CCCCC1 INCHI=InChI=1S/C24H32N4S/c1-2-19-11-8-12-20-21(16-28(23(19)20)15-18-9-4-3-5-10-18)24-25-22(29-26-24)17-27-13-6-7-14-27/h8,11-12,16,18H,2-7,9-10,13-15,17H2,1H3 INCHIAUX=YIDNWGOGVOGBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264328 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264328 SCANS=386 26.04055 10.490598 42.040554 121.282074 46.19252 26.189718 55.058201 190.333481 56.054237 373.997894 84.082611 22235.689453 84.091797 451.97348 143.063843 781.738403 END IONS BEGIN IONS TITLE=CCMSLIB00016264329 PEPMASS=431.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-517 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1 INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28) INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264329 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264329 SCANS=387 44.019054 594.304749 105.046356 432.270416 108.043785 90.469948 112.022995 482.718201 117.044365 175.039536 122.006355 3170.390381 122.025192 78.64904 125.006302 213.820038 134.005615 299.729065 136.022552 197.418884 140.017303 525.853516 149.01709 2857.159424 151.036789 449.731537 159.039261 142.97789 164.016464 97.485176 166.045883 264.092194 167.026398 1406.841675 171.041626 2518.516602 173.022003 86.089508 176.028091 4708.531738 177.794495 40.352024 186.051712 162.103394 196.032501 86.244034 196.041306 57.274704 198.054642 97.137482 213.061264 87.944725 214.047455 11013.194336 214.062439 198.632584 241.061264 152.814423 362.058624 340.303619 388.98056 34.19368 389.067902 48011.0 389.090057 398.318054 389.219269 33.317482 390.438873 38.831814 390.468994 19.808861 391.532562 12.59067 413.071869 346.767944 431.078827 2247.706543 END IONS BEGIN IONS TITLE=CCMSLIB00016264330 PEPMASS=426.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=181821-99-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C[S+]([O-])c2ncccc2C(=O)Nc2cc(C)nc(C)c2)c(OC)c1 INCHI=InChI=1S/C22H23N3O4S/c1-14-10-17(11-15(2)24-14)25-21(26)19-6-5-9-23-22(19)30(27)13-16-7-8-18(28-3)12-20(16)29-4/h5-12H,13H2,1-4H3,(H,24,25,26) INCHIAUX=PKZCOQYQGMAVLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264330 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264330 SCANS=388 42.033981 278.006348 65.038963 168.447922 66.033859 351.119812 77.03894 2866.324707 79.054878 171.476303 89.038322 84.335945 91.054436 6665.000488 91.127609 39.048901 93.070267 456.77063 94.065376 167.289474 95.072937 612.298462 97.010468 80.619072 106.041191 668.595581 106.06517 1533.843994 107.060234 939.499023 107.073051 3362.700928 110.004532 180.030792 119.048668 299.712952 121.029724 42.985817 121.049461 165.932999 121.064629 41879.117188 121.077942 324.450348 122.083488 1237.250977 122.090088 93.132866 130.065277 103.898285 133.075577 1806.749756 139.042953 169.191681 139.075226 1524.002441 148.022461 71.741318 149.070435 1840.767578 151.028061 106.757927 151.062408 98.091454 151.075531 58280.792969 151.08902 363.402435 151.43132 16.65379 151.439056 39.146698 151.785629 29.122248 151.835938 18.692423 151.939651 61.317841 152.015335 256.6539 152.093445 67.580437 152.107773 21.458193 152.199997 31.44401 152.26506 12.0 152.395355 33.311497 152.989563 131.545731 156.069733 278.258667 157.077103 306.104462 165.047867 80.15696 174.024643 206.220047 184.09996 128.30365 186.104401 191.220047 189.048248 1568.075806 197.094925 155.220047 198.100159 228.795609 215.052414 527.138855 225.086075 224.356476 226.09819 642.067688 227.739227 41.60881 258.069916 75495.828125 258.089722 968.08606 258.537262 27.332027 258.547119 31.678238 260.078308 183.922729 260.29303 28.751587 260.737335 30.136431 275.071564 2969.329102 275.088623 122.794144 END IONS BEGIN IONS TITLE=CCMSLIB00016264331 PEPMASS=360.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Poskine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1 INCHI=InChI=1S/C20H25NO5/c1-3-17(22)24-11-14(12-7-5-4-6-8-12)20(23)25-13-9-15-18-19(26-18)16(10-13)21(15)2/h4-8,13-16,18-19H,3,9-11H2,1-2H3 INCHIAUX=IDTQMAFSZYEUKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264331 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264331 SCANS=389 39.02393 121.301338 42.034252 716.882385 44.049671 378.518768 53.039776 234.318176 56.049606 109.533195 57.033604 10280.837891 57.043121 105.408646 58.027748 97.899895 65.039124 103.43412 67.053886 825.879333 68.049286 96.731346 69.057564 103.768143 70.065025 1620.882935 72.045044 389.454437 77.038971 1633.487183 77.044426 125.398354 79.053909 1257.117554 80.049774 325.303406 81.033737 1247.007935 81.069374 394.331604 82.064949 1897.158691 84.045731 361.487122 91.054199 199.759903 94.065208 1506.522583 96.044556 839.921265 96.080719 1050.619385 97.051788 2946.454346 97.063789 433.005554 102.047241 158.097015 103.039482 62.897839 103.053917 32628.953125 103.068039 63.130726 103.243065 27.968348 103.752342 34.601646 103.836136 25.565878 103.920624 46.693214 107.04866 376.955994 108.080093 399.823212 110.059837 1458.258057 110.09597 3019.882324 120.080627 949.322388 121.062454 191.95668 121.067047 88.16787 131.048874 1358.89624 136.07637 71.799797 138.09137 16407.884766 138.104324 162.631241 154.086121 198.497421 156.10202 497.239075 177.08931 320.829376 286.144104 2619.752686 360.181335 2324.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016264332 PEPMASS=338.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL82945 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(-n2c(N)nc3c2ccc(C(F)(F)F)c3)c(OC)cc1 INCHI=InChI=1S/C16H14F3N3O2/c1-23-10-4-6-14(24-2)13(8-10)22-12-5-3-9(16(17,18)19)7-11(12)21-15(22)20/h3-8H,1-2H3,(H2,20,21) INCHIAUX=RUTNWAGOFFGBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264332 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264332 SCANS=390 42.041637 28.715527 43.018105 37.164894 51.023506 120.737061 55.018066 507.634583 67.038864 60.476036 69.034622 124.725868 77.037529 28.738682 78.033989 945.503845 79.017799 533.903687 81.046661 70.785995 97.027847 108.642845 106.027992 60.76622 107.013939 162.56282 109.027519 25.990232 123.044174 59.925114 149.044952 47.645287 187.04863 93.911858 202.057938 129.338516 212.043701 27.927006 212.05748 36.179897 228.039047 85.829086 235.050735 50.369007 237.063858 91.182068 238.057236 76.985641 239.040543 129.32811 239.068222 41.607025 252.073532 150.136581 265.057831 66.124039 279.075439 51.981964 280.068726 405.940002 291.062408 79.004089 292.068573 55.63781 293.072845 24.429144 306.002777 38.076694 306.085083 6455.756348 306.098938 146.996567 306.108948 64.964241 307.006073 12.362469 307.068054 49.970711 307.350494 24.866869 308.037231 51.192669 308.064056 23981.242188 308.078979 36.658737 308.083282 11.710603 308.211792 16.29151 309.084015 49.407673 309.104218 13.17652 310.074188 18.352026 310.260651 25.753197 322.080933 117.25869 322.087006 44.363159 323.069702 73.937065 323.076233 37.198353 323.087433 9158.327148 323.109528 67.379814 338.015106 20.77771 338.096222 70.224075 338.110626 19508.878906 338.13385 133.344864 339.296661 17.58849 340.337189 26.889275 END IONS BEGIN IONS TITLE=CCMSLIB00016264333 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pivoxazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2c(ccc(Cl)c2)NC1=O INCHI=InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24) INCHIAUX=FTJLKTBLZOULCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264333 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264333 SCANS=391 96.392944 14.403211 125.055267 23.98667 138.009933 511.212067 163.005783 886.839478 166.00563 572.002258 241.052719 16941.558594 269.046814 3026.970215 269.055725 137.484131 END IONS BEGIN IONS TITLE=CCMSLIB00016264334 PEPMASS=371.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL441093 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3Cc4c(C3)nccc4)cc2)C(=O)O1 INCHI=InChI=1S/C19H19FN4O3/c1-12(25)22-8-15-10-24(19(26)27-15)14-4-5-18(16(20)7-14)23-9-13-3-2-6-21-17(13)11-23/h2-7,15H,8-11H2,1H3,(H,22,25) INCHIAUX=CODRSYHZEISSJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264334 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264334 SCANS=392 43.018616 153.709579 44.049736 167.456161 53.038517 282.416412 56.049782 2111.287354 60.044685 99.287872 65.038673 412.139526 67.054024 441.831787 77.038567 276.307983 78.033333 756.573547 78.040657 101.081665 80.049271 225.236664 92.050156 510.622345 93.057693 1047.641724 94.065353 7476.465332 94.080322 147.520569 95.062546 30.259899 98.06089 94.713539 103.055992 75.876213 105.057861 183.142426 111.046318 51.415737 116.048592 15.646144 117.04509 79.776634 119.059563 498.998596 125.050179 120.436668 128.04924 381.221649 129.044922 135.109467 130.065506 529.572693 135.045868 193.934921 136.053909 343.182068 148.055527 1688.483154 149.053284 99.840736 150.071487 198.908112 155.059647 130.765457 160.045013 158.934433 162.072296 114.523918 163.065018 177.739761 166.06543 218.925568 175.067307 588.200256 186.069977 178.116913 193.074753 111.684448 198.072159 37.21489 201.082047 226.164078 208.086304 170.396301 210.101822 607.99646 212.068771 79.970619 213.080978 1313.919189 214.089188 2119.245117 221.107391 162.55307 222.102768 196.690918 224.116714 103.530899 226.088989 161.246689 227.086319 32.087414 228.093124 2583.237061 228.102005 71.439522 231.090927 89.448395 231.113602 98.94458 233.094681 438.962616 234.125244 14.250869 236.120239 339.069702 239.097733 271.298706 240.106049 57.873547 241.114746 164.511276 242.108322 1609.230591 247.10791 91.428093 248.118317 2453.242188 248.870285 52.64682 249.113937 76.64872 250.090012 78.678383 252.101822 112.265335 252.114334 69.985802 254.108688 244.807877 255.078217 106.552116 256.123627 630.94281 265.146606 102.502357 266.108276 318.57785 268.123596 2447.373535 268.137573 94.639427 272.08313 121.035629 274.098419 2593.01709 307.15332 367.920135 309.136688 205.034973 312.118225 98.122681 325.144196 237.710556 327.155029 153.395508 327.162903 489.450562 328.132141 76.04718 329.140076 4784.135254 330.126526 107.188469 355.125214 87.005325 369.135376 332.603241 371.149902 1163.782349 371.165649 97.489708 END IONS BEGIN IONS TITLE=CCMSLIB00016264335 PEPMASS=310.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nip 502 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OC)ccc(CNc2c(Cl)c(=O)[nH]nc2)c1 INCHI=InChI=1S/C14H16ClN3O3/c1-3-21-12-6-9(4-5-11(12)20-2)7-16-10-8-17-18-14(19)13(10)15/h4-6,8H,3,7H2,1-2H3,(H2,16,18,19) INCHIAUX=MLZKFBZEYADEIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264335 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264335 SCANS=393 79.054214 302.406067 91.053391 367.084686 94.041473 2663.57251 94.047867 54.319183 105.033867 124.534576 107.049118 202.664291 109.064957 387.745056 122.035866 3159.569824 137.05957 7187.120117 165.090836 6906.588379 END IONS BEGIN IONS TITLE=CCMSLIB00016264336 PEPMASS=416.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Idelalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28) INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264336 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264336 SCANS=394 39.025616 87.2547 41.039532 224.291245 58.065212 426.306244 77.038193 205.61795 94.039467 208.298065 104.049393 307.688293 110.038971 178.524414 119.036575 436.371155 121.049522 460.956635 132.057175 190.997269 135.053741 201.650391 135.065964 304.592316 136.062424 783.613586 138.034927 1108.387817 142.06221 59.998634 144.079575 484.689758 148.060287 423.390656 149.081787 833.304504 159.06398 289.721039 176.093124 11691.650391 205.076782 85.869919 232.062561 83.565041 241.077164 2557.324219 252.068451 863.376892 261.10553 72.219528 281.1091 1406.373657 416.163147 1049.786865 END IONS BEGIN IONS TITLE=CCMSLIB00016264337 PEPMASS=442.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alpelisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2cc(C(C)(C)C(F)(F)F)ncc2)sc(NC(=O)N2CCCC2C(N)=O)n1 INCHI=InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29) INCHIAUX=STUWGJZDJHPWGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264337 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264337 SCANS=395 70.065369 2720.395508 70.076248 41.497929 85.969475 141.611237 113.070366 108.057693 115.086266 1509.540161 167.073166 57.974289 173.027206 152.730881 188.052124 145.017197 220.061462 22.150757 268.049591 103.416473 268.057648 302.655487 273.034302 62.306362 274.041321 71.655266 288.060944 3084.550293 302.093048 626.216553 303.090485 44.809738 308.065979 410.109161 328.072601 52124.570312 328.095276 544.800842 328.580139 52.648495 329.056763 72.260338 329.242249 45.08218 329.258423 20.62229 329.292145 17.76132 329.486755 27.298908 329.697449 23.136074 329.748444 24.499924 330.068695 959.273193 330.16571 16.094507 333.250244 12.371608 425.123566 572.733948 END IONS BEGIN IONS TITLE=CCMSLIB00016264338 PEPMASS=545.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-Cl-IB-Meca [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C1OC(n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)C(O)C1O INCHI=InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25) INCHIAUX=IPSYPUKKXMNCNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264338 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264338 SCANS=396 42.03384 56.26125 43.018288 76.500847 44.049618 32.21904 55.018478 87.964722 57.033646 491.561829 58.028973 1047.036499 60.043385 92.48819 61.028709 37.722775 71.01368 97.26284 73.030418 72.930923 83.012527 86.097542 84.993492 24.016741 85.028526 8165.380859 85.038628 60.998962 85.043213 21.497643 85.418777 12.249769 85.822388 16.685127 90.046303 330.141815 92.060394 15.467599 96.043312 29.196167 100.03981 49.288479 101.023338 96.24427 102.054672 163.645615 103.039803 147.305542 109.063293 25.994202 111.043747 19.924089 114.053963 61.739586 123.04232 28.165409 142.049454 80.630096 160.060638 1268.009766 182.022751 56.323627 216.950684 2925.770264 216.968094 40.318439 216.974335 21.888535 223.085129 70.731026 259.059845 66.603661 349.984192 65.872055 385.965851 10822.472656 385.981781 48.678017 385.990143 88.689903 385.99942 21.97584 386.919098 16.956127 386.949615 24.389801 387.004242 23.610556 387.187317 11.458013 387.963196 3216.977539 397.962341 27.063866 424.971741 33.505997 425.960144 44.069534 427.961029 34.675869 427.975861 260.355865 427.981262 149.469543 427.991058 33.10022 429.960846 11.528274 429.973572 140.420883 439.980774 41.366287 451.979675 49.034733 455.971313 46.652164 456.980682 24.799206 457.98584 120.71299 459.985779 48.610001 467.96991 23.700661 467.976105 142.128159 468.967407 22.741476 469.975159 30.765148 469.991333 75.122192 485.983032 366.424591 486.977905 37.792683 486.990295 21.894993 487.977753 261.383942 495.959717 24.864573 508.992828 42.60099 508.998779 39.481266 509.994598 21.152292 510.007996 34.046471 513.980042 15.791183 513.990051 35.553493 545.002808 14.729227 545.016541 849.953857 545.021057 65.667419 546.008484 61.590328 547.016541 266.299469 END IONS BEGIN IONS TITLE=CCMSLIB00016264339 PEPMASS=399.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15372527 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1 INCHI=InChI=1S/C22H30N4O3/c1-18-4-2-9-24(18)10-3-13-29-21-7-5-20(6-8-21)26-17-19(16-23-26)22(27)25-11-14-28-15-12-25/h5-8,16-18H,2-4,9-15H2,1H3 INCHIAUX=IABXVJILZYNSTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264339 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264339 SCANS=397 38.015705 134.910797 39.023773 485.907196 41.039146 1318.210571 41.087379 73.079407 42.034328 1175.038086 44.049824 3246.654785 55.054062 141.113907 56.049568 1585.262207 58.065109 434.72052 67.05442 977.085388 68.048576 113.302071 69.057312 227.746475 69.07019 4618.992188 69.077881 129.939804 70.027412 820.116516 70.034431 136.718445 70.065346 6880.51416 71.078293 39.807724 72.080811 1072.931396 80.05024 80.806763 81.070465 190.863144 82.064453 419.669495 84.08078 24354.802734 84.092133 212.34816 84.723557 19.020641 84.967529 17.085173 85.07811 106.852234 86.060097 234.230484 86.096298 815.788757 88.075882 322.609375 96.08094 134.252975 98.096397 35183.761719 98.107918 241.129395 98.665504 25.675653 104.049919 165.474808 107.048805 107.386147 109.077232 114.123573 110.095818 104.921555 112.11203 10288.650391 112.123886 83.23082 114.055038 703.762878 115.087059 344.590668 116.048904 124.886589 120.04541 67.98951 126.127609 7171.297363 132.04422 108.084831 137.068497 79.36879 138.054749 144.728668 143.073776 48.39341 144.04454 150.073029 146.057419 72.837074 158.047211 90.666191 158.059921 64.333267 160.03804 128.21463 160.053619 101.84037 160.074814 169.212875 161.044586 79.985054 170.048386 581.544922 172.039337 138.772003 172.074478 121.977562 176.095108 90.66626 186.038742 83.887749 187.0504 572.463074 199.050674 434.074371 200.070114 343.766418 200.079376 89.515945 213.065887 989.123352 215.082794 93.578133 227.081848 1804.451538 244.10965 561.909485 245.126358 133.924988 256.108429 662.309692 268.119141 64.785095 274.11792 338.29892 285.159515 439.687836 286.118744 1066.5354 300.134888 1310.439819 312.170502 1144.697998 314.150024 690.25238 331.177185 427.737823 343.178253 206.885284 397.224731 235.355133 399.239624 31921.666016 399.26413 214.588226 400.819183 29.578415 401.684357 14.871426 END IONS BEGIN IONS TITLE=CCMSLIB00016264340 PEPMASS=402.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=kf-24705 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCc1cc2c(cc1)OCc1ccccc1C2N1CCC(O)(c2ccccc2)CC1 INCHI=InChI=1S/C26H27NO3/c28-17-19-10-11-24-23(16-19)25(22-9-5-4-6-20(22)18-30-24)27-14-12-26(29,13-15-27)21-7-2-1-3-8-21/h1-11,16,25,28-29H,12-15,17-18H2 INCHIAUX=HTKMOYJGKQSOKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264340 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264340 SCANS=398 43.017635 133.161804 53.038868 184.735199 55.018116 1114.14563 55.022949 31.704149 55.054909 14.626238 59.692898 34.071293 68.997467 30.771454 69.034813 134.750015 73.028671 184.077026 81.033142 297.590515 83.013779 78.207054 91.054016 266.728516 91.064156 28.649208 95.012688 58.159256 97.028168 454.628662 103.053734 302.726318 105.03199 87.555161 109.028221 125.639839 110.034607 60.990192 115.054131 798.123352 116.062637 98.373764 119.050781 138.869583 128.062149 171.054108 129.070023 798.398987 131.050125 101.026512 132.058334 43.446472 141.069626 3855.121826 141.080399 63.989166 141.085693 20.134607 143.04953 82.937508 144.052612 98.711769 151.056107 57.438179 152.063034 364.889893 153.069489 1080.895874 155.049835 39.191055 155.085693 901.127747 155.093384 26.651716 156.052475 42.138908 157.065628 277.375763 165.069443 4176.92041 165.07692 140.831818 166.070251 175.986115 166.077393 5862.045898 166.091141 106.967995 166.140427 11.609129 166.308182 21.406134 167.095917 31.825056 169.101608 377.846619 170.072571 45.067066 177.070282 542.603821 178.077942 3990.907959 178.098679 16.313917 179.085571 14735.073242 179.097595 190.442673 179.103241 139.369598 179.799698 10.488464 180.100006 39.641808 181.064178 144.721649 181.100632 1441.358765 182.072479 125.389778 183.079971 813.66626 189.069595 185.239304 190.080597 82.958267 194.074127 62.345531 195.08046 523.81488 197.096161 665.284546 205.057343 20.189754 206.0737 112.684799 207.068405 60.765179 207.080475 6667.97168 207.098114 77.677017 208.095169 29.954336 208.226013 26.423454 225.063812 58.598022 225.070648 33.34148 225.090927 43622.800781 225.10965 300.424011 225.183655 37.500095 225.230652 13.763068 225.535507 14.778596 225.833054 22.640089 225.947296 12.549831 226.019135 34.161995 226.050919 13.250147 226.083984 24.501097 226.136688 21.972124 226.194992 11.073036 226.270584 14.932862 226.289566 12.618644 226.3992 10.65027 226.686584 11.184717 226.784882 10.408093 226.900208 22.182104 227.094315 71.388634 227.679749 15.847311 END IONS BEGIN IONS TITLE=CCMSLIB00016264341 PEPMASS=411.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KW-3635 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1C)n(CC=C1c3ccccc3COc3c1cc(C(=O)O)cc3)cn2 INCHI=InChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30) INCHIAUX=WZXFXUCKNJCHJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264341 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264341 SCANS=399 35.971233 11.0 91.055214 337.437866 92.411514 11.0 105.032692 92.0 115.055122 855.0 128.061676 618.0 135.044022 62.0 152.062912 80.0 156.622787 11.0 165.072174 272.0 177.09584 90.0 178.075974 459.0 178.085846 62.0 179.088593 258.0 191.085709 439.0 193.063904 110.0 193.101349 927.0 203.084747 470.200012 204.113831 12.0 219.076599 114.0 219.081757 207.0 220.752716 39.0 220.904419 78.0 221.097321 1709.728638 221.126236 35.0 221.579559 28.0 222.201874 11.0 237.090363 291.0 247.071869 350.0 247.093735 13.0 265.085327 1321.0 294.672882 20.0 593.437988 11.0 1109.815308 11.0 1127.613037 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264342 PEPMASS=335.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emopamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3 INCHIAUX=DWAWDSVKAUWFHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264342 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264342 SCANS=400 22.378477 29.126547 43.055618 82.111046 44.049995 2694.328613 44.055271 139.034317 51.023098 38.626709 58.065277 994.94574 67.054314 54.939934 70.065506 376.177795 77.038338 2873.756836 77.043358 112.611664 79.054146 4462.341797 79.062683 86.41272 84.079788 304.704803 86.096367 1759.589233 86.102455 60.484856 91.05423 2378.400146 91.06633 70.291611 95.048058 42.650475 95.085815 61.137989 98.095634 41.766159 103.054077 3457.699463 104.717445 43.087654 105.019424 78.245209 105.033913 49.769436 105.043724 120.504379 105.06974 31059.992188 105.08194 143.035385 105.087097 76.112648 105.36776 24.121265 105.779198 27.040621 105.805 14.923649 106.082466 20.252272 106.199272 15.690721 115.052643 117.008621 116.049789 782.744995 117.069702 738.29718 119.08416 77.44931 120.08107 333.523041 122.096809 81.519913 129.068787 58.318748 130.064713 689.325378 131.084915 632.659851 134.097183 674.019287 136.112244 335.336853 142.078568 52.269669 143.073486 97.657516 143.080154 74.887001 144.080688 56.882061 155.084946 26.20575 157.086197 100.033455 158.096664 511.210358 158.105957 29.494265 162.125336 58.160439 174.128693 113.702782 176.146118 61.413513 183.115463 92.71048 184.11232 168.482193 188.132278 101.028687 200.142883 527.989685 200.952423 16.393375 201.138687 4380.264648 201.148666 12.690211 201.17746 38.399673 202.488571 19.398653 204.1745 457.818909 229.17012 53.420795 231.183365 214.935242 231.193085 25.482609 243.185715 2069.154297 266.189301 231.530563 266.196564 108.196281 292.193634 244.865173 293.205353 46.394684 335.247833 9562.666016 335.263275 10.497716 335.26947 105.867683 336.265533 107.203644 337.712708 27.918983 END IONS BEGIN IONS TITLE=CCMSLIB00016264343 PEPMASS=429.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-JBJ4VCT98Y [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)cc1)CC2 INCHI=InChI=1S/C22H19F3N4O2/c1-14-10-15-7-9-29(19(15)11-18(14)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-13-17-4-2-3-8-26-17/h2-6,8,10-12H,7,9,13H2,1H3,(H,28,30) INCHIAUX=KLAHZRONIHBPPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264343 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264343 SCANS=401 65.039078 1107.865112 92.049469 7310.804199 92.056541 44.879253 92.06308 34.450321 92.701622 11.881992 93.056473 948.354614 110.059814 529.68512 131.087311 33.996639 155.061539 74.165421 200.068069 258.437439 200.08667 40.688438 210.054459 52.970181 210.065689 399.289764 228.063507 46.518425 228.076553 3659.84375 273.126373 47.423431 337.101776 88.319702 429.154266 205.249802 END IONS BEGIN IONS TITLE=CCMSLIB00016264345 PEPMASS=341.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tenilapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3cscc3C(=CC#N)c3cscc23)CC1 INCHI=InChI=1S/C17H16N4S2/c1-20-4-6-21(7-5-20)17-15-10-22-8-13(15)12(2-3-18)14-9-23-11-16(14)19-17/h2,8-11H,4-7H2,1H3 INCHIAUX=RVQVUMIXBGFJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264345 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264345 SCANS=403 42.032917 343.100952 44.04945 88.366074 58.064766 412.788513 69.059113 57.429047 84.080826 1123.02063 85.076111 72.365921 122.004974 79.667458 170.006668 138.034851 185.032944 60.935692 197.017654 185.910217 213.979126 152.799973 239.979797 127.409447 240.989273 1159.503784 241.980957 83.85717 243.006607 36.837299 267.000854 50.120277 269.018341 34.675056 284.030701 9681.946289 284.043701 90.402878 284.057159 40.360275 310.046631 1352.743042 310.057526 76.349144 341.090546 461.025116 END IONS BEGIN IONS TITLE=CCMSLIB00016264346 PEPMASS=396.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY-215840 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1cc2CC3C(CC(C(=O)NC4CCCC4O)CN3C)c3cccc1c23 INCHI=InChI=1S/C24H33N3O2/c1-14(2)27-13-15-11-21-18(17-6-4-8-20(27)23(15)17)10-16(12-26(21)3)24(29)25-19-7-5-9-22(19)28/h4,6,8,13-14,16,18-19,21-22,28H,5,7,9-12H2,1-3H3,(H,25,29) INCHIAUX=IMSDOBUYDTVEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264346 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264346 SCANS=404 39.021503 75.42263 41.037682 118.554947 42.034206 156.942307 44.049015 2134.013428 55.018604 214.173965 56.048988 217.717178 58.064796 296.568542 65.038345 140.242584 67.054192 2761.050781 68.050201 146.236557 70.065979 523.448181 72.044777 521.424927 72.081238 225.832886 82.065132 993.056763 82.073685 48.197948 84.081268 4553.740723 85.065269 238.397675 94.065285 84.782089 96.080849 1051.486328 100.079689 98.935898 102.091553 1872.220215 110.058372 89.016731 111.104317 97.202118 112.076553 94.522011 114.091141 964.845825 122.096931 99.252106 130.065277 384.563568 131.980911 28.704329 138.090195 438.835785 140.1091 153.453262 141.069595 372.505432 143.085052 122.06562 144.081406 323.622375 153.068939 184.078217 154.066254 788.79303 154.077148 97.186539 155.072647 187.198639 155.084381 268.607208 165.06958 721.386292 167.063843 132.425034 167.073181 1469.48999 167.086044 369.245819 168.080505 3246.775391 170.096329 445.141327 172.113647 183.419647 179.085617 104.00589 180.080627 324.896729 181.064148 86.593147 181.132751 45.224335 182.096191 1488.535156 184.111847 45.560509 186.125946 218.657303 192.080338 656.532776 194.096207 1674.915161 196.111664 1182.604004 197.105774 260.877777 206.098984 61.701221 208.075653 172.235046 209.082703 474.863464 209.090317 203.657349 209.118973 99.822624 210.091583 1323.095093 210.116104 71.132057 210.127869 3817.081299 210.14566 61.486034 211.143921 394.945404 211.188309 30.546885 222.129745 313.721069 224.108307 102.649483 224.13353 101.818542 224.143524 1689.928101 224.16127 51.345848 225.106369 25.583517 225.137573 372.402252 234.128784 128.498505 236.143219 2778.499268 237.150436 166.262466 238.159363 1176.629028 239.154358 268.007904 249.135284 156.239716 250.12352 540.992004 250.148849 247.169449 252.137772 6415.314453 253.170181 105.898773 264.139923 458.527527 265.172424 142.099747 266.157104 21.674772 267.149445 107.922562 267.184875 3383.603027 268.156586 147.272141 269.164185 1660.992065 270.147369 42.501106 278.172943 147.774719 280.158142 302.766266 283.178497 474.378052 293.16687 52.093372 295.180908 4490.756348 313.190582 242.614716 333.195923 62.287449 335.212433 1620.585205 335.226105 119.27636 353.212311 308.462189 353.222137 4327.347656 353.237976 35.345242 354.216278 55.882107 354.395172 39.600868 378.25528 413.559387 394.249847 399.938263 396.239899 198.123566 396.264313 25330.332031 396.287872 147.227203 397.585236 20.241877 399.117523 34.167274 402.190552 26.097595 705.6651 36.653439 END IONS BEGIN IONS TITLE=CCMSLIB00016264347 PEPMASS=319.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fluvoxamine CR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCC=C(NOCCN)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h4-8,20H,2-3,9-11,19H2,1H3 INCHIAUX=ULLDORSXPWEBFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264347 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264347 SCANS=405 37.007336 169.301163 39.022163 1271.017456 39.024071 244.464432 41.038132 2835.416992 41.044682 74.918121 43.017582 959.554077 43.054062 382.920654 44.049564 433.531097 45.033188 3325.81958 45.037083 85.099648 52.008419 63.036835 53.038143 338.018036 55.017097 42.409733 55.054459 1274.087402 56.025578 1614.927612 62.059937 113.375557 67.055138 116.977661 71.049019 11397.720703 87.080566 310.736694 115.054832 83.522507 127.032883 88.905411 130.064957 1603.554443 132.079376 117.134499 133.043274 199.012497 141.069656 127.206268 145.025772 1092.350342 159.041916 104.449326 160.054779 132.876587 171.04184 130.90303 172.036896 586.716492 173.05397 57.192467 180.061386 436.532898 183.041946 85.021736 185.045624 169.10817 185.057892 125.74707 192.070633 43.43634 198.050507 414.899261 200.067413 2579.89209 210.060226 85.614494 212.067749 182.154953 212.082901 53.842201 214.085464 99.185204 224.067627 171.006622 226.084259 511.333984 227.082809 39.439823 228.099899 479.567566 240.098373 138.478882 242.081863 88.168076 244.094101 429.207153 END IONS BEGIN IONS TITLE=CCMSLIB00016264348 PEPMASS=704.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BUDIODARONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)OC(=O)Cc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3 INCHIAUX=ZXOSVKYCXLTVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264348 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264348 SCANS=406 44.048702 2209.019287 58.003845 111.627716 58.06493 61348.65625 73.088783 9247.420898 100.112175 23637.810547 603.982849 15526.922852 629.963257 4597.728027 704.032288 30001.806641 704.061646 36.965881 982.999023 10.958635 END IONS BEGIN IONS TITLE=CCMSLIB00016264349 PEPMASS=401.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rosabulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nsc(NC(=O)C(=O)c2c3ccccn3c(Cc3ccc(C#N)cc3)c2)c1 INCHI=InChI=1S/C22H16N4O2S/c1-14-10-20(29-25-14)24-22(28)21(27)18-12-17(26-9-3-2-4-19(18)26)11-15-5-7-16(13-23)8-6-15/h2-10,12H,11H2,1H3,(H,24,28) INCHIAUX=IZZYUABKZYIINT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264349 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264349 SCANS=407 44.978649 131.84462 50.016266 78.811241 51.0228 148.967209 54.034668 42.67057 56.013218 1001.9953 62.015873 63.012051 63.023594 890.167114 69.069069 58.352116 70.029228 57.709087 71.989876 105.341148 74.006096 177.47522 78.033997 2309.899902 81.04464 61.370735 88.03611 64.180321 88.654221 37.580429 88.952782 35.534283 89.03878 26622.0625 89.0513 54.103443 89.313004 25.783638 89.319244 12.671883 89.748947 10.567208 91.229759 17.855005 96.044624 222.192093 99.985352 3327.688721 99.992531 57.269234 104.049164 170.698288 108.031868 252.280563 113.017242 107.19487 116.049034 68.556595 117.057259 803.642456 129.057388 720.886475 140.896835 52.9645 141.011948 34203.078125 141.02887 159.637863 141.249161 30.063005 141.923813 13.670602 141.940048 16.536051 142.202026 19.493099 143.008316 651.286926 179.058762 88.6912 203.075546 91.90789 204.079361 194.827393 229.073257 138.728699 231.091782 948.509521 233.10907 900.422119 258.950226 60.167336 258.996826 28.317675 259.048187 65.11528 259.08728 75736.054688 259.106781 748.571472 259.225006 49.941113 259.300232 23.939322 259.555237 29.749531 259.564606 36.637775 259.810242 12.003609 259.881439 15.63892 260.065521 11.270525 260.121246 10.141109 260.241882 13.107802 260.395874 35.839081 260.438477 22.465162 261.088715 182.125504 401.099854 70.172264 402.110962 138.951233 END IONS BEGIN IONS TITLE=CCMSLIB00016264350 PEPMASS=546.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RGB-286638 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1 INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38) INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264350 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264350 SCANS=408 28.640278 22.041388 38.021835 10.60207 56.050293 122.457214 86.059547 174.442123 101.072281 255.524445 107.081291 10.60207 143.118179 168.594528 145.132019 246.867432 274.097015 2830.284424 300.07663 718.932068 402.15564 229.673569 418.22348 596.421631 END IONS BEGIN IONS TITLE=CCMSLIB00016264351 PEPMASS=352.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL297685 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(-c2cc(F)ccc2)nc2c(N)nc(C#CC3(O)CCCC3)nc21 INCHI=InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23) INCHIAUX=LPAMCBPWGRTOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264351 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264351 SCANS=409 42.033623 107.918648 52.017792 160.086029 54.033978 352.260101 55.027821 91.594803 57.04472 217.867096 65.038284 198.981689 67.029335 484.996429 67.054337 513.243347 69.044197 127.139626 78.034889 99.650673 79.029045 561.030701 80.049812 133.73912 81.032234 276.643555 81.046722 73.056549 81.069733 76.461609 89.038727 74.123207 90.047783 37.892941 91.054344 2831.341553 91.060822 40.513817 93.044617 53.861145 93.069191 76.906281 94.038841 57.176888 95.029381 384.251984 95.047585 60.432442 95.060577 38.179668 96.055794 375.134979 97.043655 52.364155 103.028664 65.344315 103.05381 40.668617 104.049057 88.469406 105.045044 153.771515 106.040527 190.576889 106.065903 39.850452 107.029457 469.004944 109.045509 238.360275 116.049576 342.698547 117.065979 72.67704 118.041481 62.118809 118.065361 1588.102539 119.05986 46.994133 119.067047 49.533195 120.056244 73.536331 121.045517 304.365356 122.040054 1344.979248 123.03476 71.779251 130.064896 100.420662 132.053665 45.411018 132.080811 45.797829 134.040375 861.80011 136.055649 1597.188477 136.0634 45.585484 138.071594 53.16835 140.050705 90.466499 144.080414 50.18121 145.076569 228.604004 146.07045 50.443764 147.037079 38.620228 147.057724 38.361206 148.053162 37.897369 149.051163 73.969643 149.059998 37.208096 155.061844 166.648544 157.07634 50.493637 159.035156 2772.56958 160.034332 185.272964 160.091507 47.809937 161.05011 180.124252 169.075638 54.914509 171.079056 41.710545 171.091003 104.450348 173.051605 180.007721 175.067352 161.589233 181.058777 52.622715 182.073395 58.192619 185.039261 39.227558 186.045288 80.269203 186.102081 75.937943 188.060883 52.532944 190.077194 74.275757 192.086914 65.230049 196.088684 112.102852 200.062241 2450.467529 202.06395 500.438385 202.078461 71.913994 211.097336 36.224007 213.114273 69.80957 215.071548 222.645569 217.088654 1550.125 226.078674 56.247528 227.07309 1775.17749 227.087357 70.544464 229.07457 36.320854 229.088333 845.122437 242.080551 228.46373 242.085556 144.960419 242.092178 67.845245 249.082718 43.028301 251.076126 61.71664 253.07637 66.437881 253.089478 109.190567 256.099213 1193.439331 268.099792 1613.224731 268.118073 52.955418 278.108093 58.483532 280.099884 344.212067 281.094543 37.807114 281.109436 69.126106 290.085663 78.346748 290.110138 87.847794 291.087708 112.918533 292.117065 82.486496 292.124603 640.216431 293.13266 110.639969 295.123413 146.404556 302.094269 206.397522 304.098572 210.790359 305.104126 232.430038 305.115295 37.372875 306.128723 49.182396 307.137146 85.243698 316.108215 68.456955 317.120087 2222.237793 318.113281 483.943481 319.123199 1508.178101 319.136353 54.55323 332.129791 783.562744 332.136963 58.2845 333.155151 44.905804 334.146057 18933.341797 334.162231 48.002937 334.169525 60.785183 335.176849 39.160511 336.155823 56.543251 352.155884 515.571716 END IONS BEGIN IONS TITLE=CCMSLIB00016264352 PEPMASS=304.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bornaprolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)COc1ccccc1C1CC2CCC1C2 INCHI=InChI=1S/C19H29NO2/c1-13(2)20-11-16(21)12-22-19-6-4-3-5-17(19)18-10-14-7-8-15(18)9-14/h3-6,13-16,18,20-21H,7-12H2,1-2H3 INCHIAUX=NACJSVRGPPMZRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264352 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264352 SCANS=410 39.022381 91.682053 43.053654 171.45015 55.053574 347.24765 56.049362 966.830078 56.054817 36.931576 56.059475 60.599468 57.033371 115.912354 57.041817 37.126709 58.065479 178.859177 65.038414 148.335938 67.054039 1353.863281 72.080498 878.450867 74.06031 862.464355 74.066414 69.606163 77.038521 177.539001 91.054268 1469.352783 93.070602 309.70224 95.085655 2187.647461 98.096893 419.486725 100.112007 189.503601 105.07061 227.893387 107.049049 64.527771 109.06485 63.823879 116.107513 738.692566 117.070557 149.926605 119.061623 41.644352 119.086662 332.351868 121.064545 572.541687 133.06485 138.112411 147.080765 414.78006 153.075928 50.89402 168.099548 163.05632 168.102676 81.369995 192.140396 77.155228 201.127014 95.89061 210.145508 103.014236 227.143478 463.727142 262.178406 101.374901 286.217316 85.968788 304.227325 1849.109131 END IONS BEGIN IONS TITLE=CCMSLIB00016264353 PEPMASS=475.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RP-69758 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35) INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264353 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264353 SCANS=411 31.513437 10.284832 56.013588 113.617447 77.039337 73.943031 79.054596 68.191856 91.056892 43.831455 93.057465 258.953766 106.065079 14547.291016 106.078125 41.094173 106.821404 29.713053 107.570549 19.096218 108.081078 2221.825928 113.501099 23.12355 118.064034 144.294586 134.059067 63.695835 136.075119 11.125317 144.043549 116.92646 161.070786 824.995605 162.056534 179.601593 162.492081 34.965195 163.086487 611.937805 172.041214 95.65036 189.066574 389.78241 190.048767 261.12735 191.081436 476.260071 207.077026 4031.715088 207.425247 12.220922 235.071121 785.600342 241.13295 1073.037842 END IONS BEGIN IONS TITLE=CCMSLIB00016264354 PEPMASS=497.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RP-69758 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35) INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264354 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264354 SCANS=412 46.06485 37.761292 200.033127 57.506672 229.057922 47.04311 257.051147 39.282433 263.115387 24.514812 320.136719 1378.165039 321.147491 61.156075 346.115936 250.410904 346.13559 22.669088 497.181244 1097.021851 END IONS BEGIN IONS TITLE=CCMSLIB00016264355 PEPMASS=429.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0557 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28) INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264355 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264355 SCANS=413 38.962101 23.485453 109.063408 41.930824 139.075317 19.953232 323.115723 16.110392 429.119476 71.379845 429.132935 634.066711 430.140106 26.463619 END IONS BEGIN IONS TITLE=CCMSLIB00016264356 PEPMASS=407.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0557 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28) INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264356 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264356 SCANS=414 37.056118 38.850483 43.017277 18.106236 55.05447 42.168541 57.044422 349.266357 68.012611 44.870045 69.008522 89.425285 92.049736 1898.541992 104.047859 72.306641 106.025261 13.450843 106.063889 76.985413 109.045311 279.617096 113.037498 31.216417 117.057991 236.901825 122.041061 259.376434 124.055115 156.633728 128.061676 40.262974 130.064728 535.973389 132.081284 327.660431 134.040009 121.724884 136.036789 142.11232 136.056259 513.586487 139.05162 32.662834 143.072281 568.892029 144.081802 16.439875 146.060349 99.674965 151.066696 266.001068 155.073425 80.429947 156.080856 420.271637 157.03717 38.405586 157.065292 54.769444 158.096481 2412.237793 159.0952 128.596924 160.04039 117.999344 166.064972 2388.60083 167.080399 15.488389 168.080811 581.664124 178.077438 6791.934082 178.094925 56.679546 179.073471 33.829632 183.068817 235.692505 184.076157 6261.04834 188.060059 453.966125 190.077255 203.075043 194.057663 152.452347 200.068054 56.514359 202.086823 458.527649 204.055679 489.360535 205.109467 15.781317 212.071518 288.92453 214.077576 1617.036865 232.087112 346.922516 317.122955 126.394814 345.150635 1090.401123 353.117737 139.846344 363.160187 400.859772 371.129639 1143.80127 389.141693 906.335632 390.127014 79.044174 407.148712 213.353806 END IONS BEGIN IONS TITLE=CCMSLIB00016264357 PEPMASS=398.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2171396 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F INCHI=InChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27) INCHIAUX=RQQTYVIPHKLYFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264357 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264357 SCANS=415 51.022007 24.991432 67.028023 25.974482 70.028908 59.183556 77.038338 629.676758 77.044632 45.372581 78.033195 15.724591 81.070244 18.503109 91.037247 23.540098 91.054077 709.305542 91.064705 10.784139 93.069923 5025.236328 93.075829 43.439388 93.079956 50.480858 95.029343 35.14436 95.041176 40.265587 95.048393 13.589217 107.027641 18.687193 107.034691 37.535095 109.032417 596.856873 109.044708 72.010056 115.054611 70.134117 116.049934 50.95528 117.069466 277.266785 119.085869 217.504517 121.030663 114.350311 121.064743 5377.712402 121.076233 26.742489 122.272537 13.778255 125.06192 31.562872 133.034607 45.110924 134.040588 647.663513 134.046036 42.721577 134.058472 17.543684 136.028122 19.071209 136.05571 87.640099 143.058273 75.310844 145.065292 122.560913 147.035416 17.708109 147.044083 23.880875 148.042969 427.739746 150.035233 326.402313 152.049515 26.587862 160.041428 30.224249 161.049805 15.515601 163.066391 22.515789 163.075195 21.219193 163.078415 31.942984 164.051147 54.594372 175.029709 29.091318 176.037704 675.664612 189.724075 15.449286 219.056107 10492.770508 219.065033 51.952988 219.072586 87.373886 220.200806 13.62706 221.053391 24.693983 236.08342 401.998627 237.06691 1050.628418 END IONS BEGIN IONS TITLE=CCMSLIB00016264358 PEPMASS=431.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cholic acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) INCHIAUX=BHQCQFFYRZLCQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264358 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264358 SCANS=416 55.054123 22.072491 83.0849 21.411201 105.070061 27.375469 431.228729 30.250797 431.278015 547.200562 END IONS BEGIN IONS TITLE=CCMSLIB00016264359 PEPMASS=426.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cholic acid [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29) INCHIAUX=BHQCQFFYRZLCQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264359 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264359 SCANS=417 81.068954 124.889786 93.069801 121.179611 95.085884 101.0457 105.069473 131.280106 107.086166 88.391098 119.085808 120.31485 133.100876 112.183472 227.17952 198.134491 254.204102 72.16021 355.262299 583.53772 427.265381 43.702461 END IONS BEGIN IONS TITLE=CCMSLIB00016264360 PEPMASS=469.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL886788 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2ncc(SCC(=O)O)s2)cc1 INCHI=InChI=1S/C20H24N2O5S3/c1-30(26,27)15-8-6-14(7-9-15)16(10-13-4-2-3-5-13)19(25)22-20-21-11-18(29-20)28-12-17(23)24/h6-9,11,13,16H,2-5,10,12H2,1H3,(H,23,24)(H,21,22,25) INCHIAUX=CUTFUOKJCUZFJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264360 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264360 SCANS=418 44.980495 61.532135 55.054123 80.149734 65.038879 51.241028 67.05381 123.426987 69.069839 486.080048 72.997589 41.323238 78.985146 117.896736 79.05397 47.263523 80.061142 84.578949 81.06926 528.574158 81.078728 37.872681 89.958488 151.843155 91.054092 280.433777 93.070633 117.809685 95.086082 364.745453 101.017593 81.413589 103.055115 128.191757 104.062332 1295.680054 107.04921 2502.995361 107.061783 28.752232 108.057022 63.708809 114.954964 190.038559 115.053658 276.618622 116.062317 460.234161 119.049019 35.259628 121.064674 242.552261 128.06192 97.649734 129.069702 3164.673584 129.085159 37.442356 130.972977 1466.098633 131.980637 5268.779785 132.969452 119.323013 133.97731 299.816559 143.085556 1880.228516 143.09375 67.854271 144.987976 701.879944 144.995132 70.764679 146.983139 70.011131 148.971802 46.745758 157.101868 141.862717 169.031631 1104.239624 171.116364 1625.160522 172.124466 2610.619629 172.984009 296.340485 173.136307 23.138603 183.047745 1214.117188 190.994614 12095.297852 192.989853 402.413971 195.045364 203.130173 195.051666 149.794342 197.065491 50.829987 209.063309 14.913658 251.110672 2067.040771 251.125916 123.786964 253.103058 111.11367 469.087524 190.096466 END IONS BEGIN IONS TITLE=CCMSLIB00016264361 PEPMASS=547.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMD 69943 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H34N6O3S/c1-3-4-7-25-17-16-24(20-34(39(2,37)38)18-21-10-11-21)29(36)35(25)19-22-12-14-23(15-13-22)26-8-5-6-9-27(26)28-30-32-33-31-28/h5-6,8-9,12-17,21H,3-4,7,10-11,18-20H2,1-2H3,(H,30,31,32,33) INCHIAUX=BKGUAOVTWDGOAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264361 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264361 SCANS=419 42.033955 157.817703 67.040848 63.989708 68.049362 111.030464 77.039803 189.502335 79.055145 225.391739 80.048798 175.839325 81.052124 25.828039 84.081413 78.925537 91.053482 117.492363 94.064178 98.639565 104.047615 78.450249 108.044594 212.61113 108.080101 64.289665 115.05452 199.761795 117.069221 123.920723 122.060638 617.089172 124.086143 15.896386 129.044815 307.543121 129.069626 42.827816 134.095947 368.385132 135.055817 393.420441 140.051102 328.648376 141.071884 82.678337 144.081955 117.451431 147.068451 307.542572 153.069626 902.939819 153.081482 107.300819 162.081558 10.382792 162.090973 3913.394043 163.054947 203.536819 164.096207 57.973499 164.107208 4865.561035 164.11499 153.112183 165.070389 1037.665894 166.064163 157.447495 176.107071 105.227951 177.056259 134.730331 177.101868 781.198303 178.062729 205.592133 178.075974 999.443665 179.070786 84.575188 179.085846 426.539917 180.0802 2598.627686 190.066528 1705.266113 192.068298 298.141235 192.08078 47604.265625 192.097885 448.106201 192.194702 69.579613 192.491592 36.239357 193.068558 125.843872 194.095825 306.482239 205.077209 79.531624 206.071625 46.504185 206.084488 1077.577393 206.097031 52.858227 207.091599 12166.608398 208.101196 111.096062 209.10849 59.409477 217.098938 25.345755 221.103149 63.245285 229.100479 118.72715 235.097672 4840.851562 261.138031 136.665665 289.140961 121.699974 326.132233 87.235306 326.154175 86.790161 341.164917 17.730404 370.191895 1763.599487 370.209198 84.45488 END IONS BEGIN IONS TITLE=CCMSLIB00016264362 PEPMASS=564.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thiocolchicoside [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30) INCHIAUX=LEQAKWQJCITZNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264362 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264362 SCANS=420 57.033512 52.180252 60.144676 27.170465 69.034111 253.827118 71.047676 106.471344 73.011086 89.196487 76.020744 35.277237 81.03331 99.332382 85.028091 327.200531 116.017014 67.797195 130.069321 51.747864 148.077225 74.133026 153.039261 98.420578 167.070557 281.861023 173.059082 84.76899 181.057281 120.324226 193.08812 59.576004 220.095459 127.303421 221.058243 110.44294 225.055878 37.518402 231.088409 93.714531 235.075943 315.80722 259.099426 66.888573 262.109924 92.05069 264.083344 85.145012 268.109802 793.454407 281.080963 154.700333 282.114532 71.566933 283.075287 202.468567 284.125824 558.403259 287.072968 97.845886 294.109741 40.031746 295.093689 178.747665 296.105255 1105.134155 300.079224 269.789093 309.137573 278.420715 311.071045 271.923218 312.122986 1177.224365 315.107391 442.855988 328.072205 92.492744 343.099487 1643.777588 345.104431 374.646362 354.134979 1398.569214 354.159882 72.200188 357.132538 97.14286 359.115021 99.815971 360.127472 6377.78125 384.126648 858.355591 402.137115 9182.948242 402.169403 68.908585 522.181946 75.353706 END IONS BEGIN IONS TITLE=CCMSLIB00016264363 PEPMASS=499.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apitolisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN2CCN(C(=O)C(C)O)CC2)sc2c1nc(-c1cnc(N)nc1)nc2N1CCOCC1 INCHI=InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26) INCHIAUX=YOVVNQKCSKSHKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264363 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264363 SCANS=421 44.049633 173.972488 56.050377 666.686707 58.065044 277.48526 68.05101 114.108055 70.065811 964.536194 71.059128 52.108055 86.061501 128.722458 99.0914 2237.877441 116.069023 162.268982 121.051254 395.603851 127.085594 408.396332 142.084915 213.402573 150.037506 148.322021 171.113144 1129.701538 242.048523 93.156815 257.07431 139.402573 270.080017 687.171814 272.06189 229.464005 282.081604 568.371765 283.089325 2772.36084 284.083832 1437.563599 296.083557 502.491699 297.147125 333.377045 298.076294 3007.524414 308.137848 216.29451 311.108795 358.671722 312.080872 129.983032 313.085083 562.457764 329.118256 8690.712891 341.088837 136.781754 341.100098 143.557236 341.118103 44661.722656 341.138519 541.555298 343.034698 24.322021 343.145538 206.577988 344.114929 211.313629 427.204071 1156.034302 455.195862 3145.428223 499.223114 16009.321289 END IONS BEGIN IONS TITLE=CCMSLIB00016264364 PEPMASS=369.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=161522-25-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCN1CCC(=C2c3c(cc(F)cc3)OCc3c2nccc3)CC1 INCHI=InChI=1S/C21H21FN2O3/c22-16-3-4-17-18(12-16)27-13-15-2-1-8-23-21(15)20(17)14-5-9-24(10-6-14)11-7-19(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26) INCHIAUX=VNMVYPKXIOJAGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264364 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264364 SCANS=422 41.026279 142.313324 42.034512 4383.604492 42.041454 34.347645 55.017281 74.940331 60.044838 117.220184 80.049911 138.677795 84.04454 8177.975098 84.051453 98.975983 94.064468 437.576294 96.08046 61.603481 99.02639 80.104362 102.054718 3627.974121 117.057503 161.962845 130.065231 123.458282 142.065903 50.314251 152.07164 42.876976 153.069427 96.202446 154.066818 236.927444 154.085968 271.611359 156.080719 94.756966 169.089172 441.725494 192.078949 106.15332 193.08844 466.237488 204.078293 68.411499 206.095398 89.911209 210.070389 68.968452 215.066818 79.430244 216.083328 125.982674 217.088806 190.545898 220.113525 270.602142 222.072235 78.991882 224.085342 71.240944 227.07579 44.470917 230.096329 77.025528 232.112625 691.309448 237.092926 127.279938 239.072052 98.682068 240.118759 362.433716 245.084641 65.928444 248.106216 317.86084 250.102615 311.902588 251.074814 198.039124 251.088669 81.55938 251.109955 1375.746826 252.083817 385.753632 252.096222 33.608753 253.090408 2276.986816 260.106964 838.003113 262.102112 743.119019 263.109985 3005.449951 264.081848 679.433655 265.090027 3073.11499 266.103638 202.885437 267.940826 37.790024 268.113098 14024.405273 268.129822 126.629631 269.658356 13.501884 278.095306 263.100983 280.113525 9506.984375 292.113037 88.877312 309.138947 1542.583496 367.145905 189.381622 369.157928 226.920242 END IONS BEGIN IONS TITLE=CCMSLIB00016264365 PEPMASS=296.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dibenzepin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21 INCHI=InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3 INCHIAUX=QPGGEKPRGVJKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264365 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264365 SCANS=423 42.03466 53.179874 57.058311 88.683815 70.065651 131.367462 72.080849 1236.56311 75.022942 68.460899 77.038406 866.987061 91.054024 374.910065 92.050056 218.492538 103.042221 88.486336 104.049744 558.442261 105.033615 254.641983 105.057831 76.38398 116.049332 135.712494 117.056305 157.562637 118.065292 286.494202 120.080246 471.334412 120.091415 55.933434 129.044357 143.572495 130.038651 68.321159 130.065308 231.423157 131.060715 140.815933 134.059891 284.037018 139.0513 68.428658 153.059143 154.706161 166.065292 825.249146 167.062714 47.881065 167.072952 1042.892334 168.082916 32.942806 179.061584 264.41507 179.074615 91.434525 180.056168 62.697475 180.068207 2952.167969 180.082108 1249.910889 180.090836 74.84269 182.061066 93.363663 192.066788 335.566162 193.077209 111.206917 193.088974 63.033081 194.060364 876.741272 194.083267 32.652088 194.096329 331.389862 195.067734 1342.65979 195.087128 11.990006 195.091309 2333.516113 195.103043 284.804535 196.812531 13.17146 206.095047 57.206963 207.090637 539.984741 207.098175 94.429344 208.075714 1161.487915 208.100082 133.134491 209.083618 6955.544922 209.097229 12.587161 209.291748 19.367392 210.077835 134.930984 210.106812 26.825079 221.070053 531.917908 221.106644 69.082649 222.090729 27.775707 222.116455 162.525726 223.085953 246.322113 223.124786 439.929504 224.1082 25.635748 235.085144 594.719666 236.094238 5123.664551 236.102386 64.346733 236.110596 33.081112 237.091873 52.332073 249.096313 149.844925 250.716202 21.039223 251.11821 68997.75 251.13736 1258.544189 251.579056 78.441795 251.588715 96.993912 251.929565 16.260923 252.090256 24.035234 252.152664 21.07382 252.233948 10.246009 252.531494 18.397541 252.766953 15.913637 253.434143 16.552153 END IONS BEGIN IONS TITLE=CCMSLIB00016264366 PEPMASS=338.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NBD-556 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1 INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23) INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264366 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264366 SCANS=424 41.03899 566.824646 42.034016 271.249969 43.054394 376.917908 53.038258 127.014801 54.032146 65.598831 55.054672 549.645691 57.07048 1451.672607 58.053589 16.734665 58.065319 7957.908203 58.071915 194.646469 59.257309 36.072277 65.039078 219.73436 67.041931 417.899261 67.054352 1365.539795 68.049347 418.022675 69.070023 685.881592 69.075493 62.318104 75.023483 92.129021 79.054489 1207.619507 80.516235 69.426346 81.055443 58.892155 81.069923 7397.416992 81.080032 162.916779 82.065086 1157.351074 84.080887 14294.373047 84.087227 154.409042 84.093185 126.578728 92.049622 845.045715 95.085503 1366.008057 98.999977 221.399292 110.060646 2903.213623 110.999657 123.301964 111.824265 16.550375 121.102371 291.255432 123.116814 5407.361328 123.130455 42.97039 126.01049 4919.52002 126.031441 55.756645 127.007561 96.168251 128.008072 263.336365 128.027359 95.114822 139.00029 87.891304 140.141205 87.507233 154.005341 1795.213135 183.149216 114.362534 209.01387 160.081848 248.854172 27.323671 265.073669 4478.279785 338.164368 181.785461 END IONS BEGIN IONS TITLE=CCMSLIB00016264367 PEPMASS=384.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-HT1A modulator 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCc2cc3c(cc2)n(C)c(=O)s3)CC1 INCHI=InChI=1S/C21H25N3O2S/c1-22-18-8-7-16(15-20(18)27-21(22)25)9-10-23-11-13-24(14-12-23)17-5-3-4-6-19(17)26-2/h3-8,15H,9-14H2,1-2H3 INCHIAUX=RTHIBOYVHBRSHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264367 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264367 SCANS=425 44.978481 117.07338 58.995144 98.19548 70.065216 1268.445923 70.99485 25.076149 77.038269 583.54303 79.053123 220.093124 90.047218 89.523277 91.054314 2129.411865 92.050095 171.410858 93.032776 201.652863 93.056305 97.787003 94.065193 368.281647 95.047264 124.801109 103.053787 496.386627 104.052132 226.88118 104.062042 718.388916 105.044739 91.893196 105.070526 508.454071 106.065331 288.868439 107.04847 143.959915 109.012138 183.181335 115.054169 193.131454 117.057266 838.897339 118.065285 1565.072876 120.044159 3337.511963 120.081223 1336.89978 121.102531 14.388131 123.025719 1131.602783 125.035164 110.643585 130.065475 2334.062256 131.060455 78.164185 131.073151 4015.217285 131.094604 66.540123 132.080444 4020.949219 133.053833 50.92577 133.129929 16.131376 134.018219 176.454834 134.061157 620.571594 135.026016 2994.535645 136.020096 529.906067 147.026306 277.554779 148.020767 115.389046 148.07634 232.317276 149.029236 1344.378052 150.091125 4218.115723 151.020889 127.202896 159.068893 100.065445 162.039413 285.67157 162.091217 293.671417 164.052887 9419.170898 164.068634 59.298832 164.105331 137.821808 166.049438 175.088226 175.091888 57.407509 175.124039 95.353348 177.024719 672.830017 179.02092 90.981827 189.102112 51.697937 190.110535 1972.411621 190.996201 34.751907 191.886307 24.184385 191.985077 30.061058 192.047455 39470.6875 192.065079 260.77594 192.428116 31.985914 192.474014 13.506889 194.044296 755.316101 203.117508 219.800873 205.133774 1508.793213 206.068329 74.605476 218.063309 110.022064 235.090088 859.450806 247.089706 196.082138 382.16037 492.652832 384.1745 7266.258301 END IONS BEGIN IONS TITLE=CCMSLIB00016264368 PEPMASS=415.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flecainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC1CCCCN1)c1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1 INCHI=InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) INCHIAUX=DJBNUMBKLMJRSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264368 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264368 SCANS=426 41.038929 95.689499 41.049942 40.191467 42.033257 98.812935 44.049965 2026.803711 44.055386 77.478668 51.02409 121.468552 53.038906 804.908325 53.045509 48.204834 54.051685 28.597492 55.054543 785.310303 56.049664 1210.606079 65.037926 86.731026 65.044876 69.72261 66.046394 52.991264 68.050995 46.036633 69.070259 885.400208 70.065689 571.003296 70.077873 30.702639 77.038742 270.073639 79.018028 232.313873 79.054359 2981.875488 81.070053 9497.518555 81.078148 184.431137 82.065422 1757.90625 83.010078 131.049271 83.029312 125.646797 84.080887 2473.439209 86.095665 37.416721 91.053741 42.558037 92.025276 102.750946 96.080864 477.412842 97.097145 89.12442 98.086517 56.190006 98.096687 14135.208984 98.107857 79.288712 99.024109 93.189049 107.012764 874.15741 111.025375 149.594849 127.036888 98.431618 135.007889 1212.551514 135.015152 24.252289 135.021423 26.506632 141.069672 15.198824 152.0345 56.491577 153.016968 83.461159 181.030334 36.454556 188.109802 48.808044 189.052048 50.439434 190.023254 188.409515 209.023743 560.928345 209.034348 101.154099 216.103088 96.017937 218.019287 859.028931 219.025818 134.985519 225.033508 81.021156 232.09729 1110.754395 236.027786 127.005714 237.013 100.757271 237.020233 70.849289 246.037125 31.143314 248.050247 44.66671 249.123474 36.908421 253.024857 151.97934 281.025726 48.258396 287.050385 90.66629 298.101501 110.971649 301.01709 111.665039 301.029785 12651.6875 301.048859 62.924255 301.693451 27.699802 302.044739 20.075563 302.094604 19.94972 304.156281 13.698577 314.062195 157.674088 314.101013 30.946838 315.097961 12.220204 315.108032 842.908875 318.054993 547.824768 319.064941 32.272797 330.05835 44.878868 386.116089 97.763069 387.122223 51.068405 394.368256 39.683399 397.135559 64.574066 398.095398 60.657104 398.118958 24798.992188 398.143097 293.250244 398.165283 10.286942 399.167969 22.222483 399.308502 15.563111 399.434235 27.481411 399.507782 14.523539 399.58371 10.66254 399.610962 16.571253 399.861755 14.802793 400.336548 16.130434 400.516205 19.607506 401.452515 11.163106 415.145386 7935.972656 415.173492 54.69862 416.144745 28.040243 416.16748 26.235546 END IONS BEGIN IONS TITLE=CCMSLIB00016264369 PEPMASS=453.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGS-22652 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cnccc1 INCHI=InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27) INCHIAUX=ISMHAZMNDUAHLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264369 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264369 SCANS=427 55.017635 38.423824 55.054775 384.352722 65.038727 246.934982 67.055099 149.706314 69.069679 217.938416 70.065308 278.043671 75.02301 128.071518 79.039642 153.878616 79.054962 253.871826 80.050873 79.999237 81.069794 96.683304 92.049438 2826.202148 92.059418 44.869278 93.057617 3883.644287 93.063484 152.184036 93.07061 135.503632 94.064896 710.041809 95.085464 189.056046 105.997551 39.955345 106.064857 3733.919189 107.064606 133.49057 110.999275 1713.579834 112.996979 259.537811 117.056686 189.569595 118.065895 390.080078 119.074966 57.606453 120.067184 49.11264 120.081322 556.969177 129.011414 320.693451 130.064865 82.343346 132.07962 211.475128 134.09491 209.130157 139.005753 1213.702515 141.002991 194.346252 144.078659 66.97567 146.096985 253.157913 148.113312 326.244354 149.636642 12.844193 158.966339 166.71254 160.111877 123.961784 162.126022 166.860199 174.129944 98.239365 174.960724 1247.058472 176.143433 100.800789 176.958206 185.742889 188.144226 126.643608 191.987534 71.177063 202.158295 90.24025 203.987534 55.098743 206.11821 74.334 216.17392 159.180527 243.183182 290.916382 244.167801 177.285904 261.199677 32.873749 379.125488 244.941849 391.129333 95.761253 407.154785 1424.209595 407.16217 74.349594 408.152771 84.637924 409.146851 107.254578 417.134583 104.368065 435.150024 9531.745117 435.176147 70.324402 435.182373 24.133825 436.692017 14.6803 437.039154 19.625128 437.17627 44.975208 437.546509 31.486118 453.160797 6952.098145 453.204071 17.649364 455.195404 33.452843 END IONS BEGIN IONS TITLE=CCMSLIB00016264370 PEPMASS=326.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etafenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3 INCHIAUX=OEGDFSLNGABBKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264370 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264370 SCANS=428 42.034061 71.643135 44.049911 4897.436523 44.056065 100.039711 44.058777 12.360813 56.049568 70.329544 58.065586 100.226059 68.050468 53.657269 70.065239 307.898438 72.058693 24.027199 72.080994 9125.520508 72.08699 43.10136 72.091438 33.476822 72.606819 15.573918 72.905479 10.866681 77.039619 40.944206 85.088249 86.946396 91.054131 374.612427 97.084885 37.422905 100.112152 16255.469727 100.120033 85.225899 100.257355 11.866368 101.109505 79.236397 105.069153 66.991608 326.211548 44.224232 END IONS BEGIN IONS TITLE=CCMSLIB00016264371 PEPMASS=392.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TPA-023B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2nc1 INCHI=InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3 INCHIAUX=PCZLQMGFNUNVOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264371 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264371 SCANS=429 39.02356 41.499275 41.038891 94.109428 42.034191 107.687256 43.018299 392.493774 43.023106 13.269615 43.028511 18.907051 54.034882 121.451332 55.041714 174.199692 56.037094 73.123306 59.04961 872.106873 66.033356 66.058174 67.029564 142.247574 68.013443 48.090328 68.037125 162.326263 68.049744 516.527344 69.033981 127.046822 81.045479 140.725723 82.052864 3512.824219 83.050491 43.8591 95.024261 304.464874 95.06131 106.292976 96.055389 210.336655 97.075378 32.831833 98.059502 132.481461 108.055153 91.445518 110.047256 595.394592 135.047867 76.680107 135.067642 36.549225 201.048508 81.102196 208.055374 204.860336 215.056366 38.697392 216.061569 42.636642 226.045074 42.052082 227.050354 73.984207 228.060471 204.990204 233.05899 32.098808 235.064606 28.983833 238.042694 35.621666 239.053635 2953.862793 239.06955 99.879265 240.050964 41.187527 243.073669 276.480957 252.063904 25.785984 253.059479 17.58609 254.063095 81.625168 254.070053 66.364258 255.073715 959.46051 256.072388 56.218723 268.070923 75.293678 269.055298 31.154793 270.080139 21.980743 280.05896 21.81111 280.070496 211.088165 280.078583 43.192326 281.076141 4712.672363 282.107574 20.312469 283.099365 142.344116 294.068939 69.096321 294.07959 31.892937 295.082092 117.891891 295.091492 129.726303 295.105103 60.191704 296.063477 60.201309 296.086945 257.377838 298.068909 65.109535 298.079559 717.707764 298.093628 15.12611 306.085052 23.791517 307.073792 13.406342 307.078674 1509.706665 309.09436 137.59993 320.090576 21.334435 321.094543 341.407532 322.088745 27.576155 322.109192 17.611757 322.118225 84.168144 323.109924 888.871704 324.096191 70.039474 324.11908 26.574118 331.09613 21.609638 333.093903 175.465134 334.092255 347.439148 335.08844 32.308807 337.113129 82.639114 337.125977 1275.637695 337.135071 67.294296 337.13974 86.844574 347.109131 417.889893 347.118713 80.588402 348.096832 142.572601 348.106171 939.888489 349.093475 93.999779 349.112183 1780.775635 349.119965 26.486504 349.726746 22.401373 350.109497 70.552841 350.122162 1515.251831 351.097778 28.095694 351.108948 74.36496 360.081085 30.03174 362.082428 26.085135 365.04071 32.768135 365.120728 15456.337891 365.140106 94.825569 365.161682 14.454973 365.192444 16.577118 365.513672 10.774467 365.925171 17.460117 366.148285 33.343689 366.348907 22.201237 367.13382 30.332041 367.316284 14.347989 374.118774 88.536362 376.097076 28.854197 377.101166 22.904377 377.108368 1324.501465 377.121399 35.868385 377.142944 43.655369 392.132172 2282.782227 392.150665 25.732229 END IONS BEGIN IONS TITLE=CCMSLIB00016264372 PEPMASS=330.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cloperastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2 INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264372 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264372 SCANS=430 84.08065 106.561356 128.107117 195.212143 164.060165 29.616562 165.069809 13553.263672 165.085449 88.199745 165.097565 26.975409 165.758194 13.008811 166.049988 41.493725 166.077408 23806.433594 166.094498 108.604599 166.108795 38.868324 166.222916 11.382328 166.85733 14.735373 183.081924 82.735527 184.081833 30.531672 193.076706 157.267578 199.031113 308.00473 201.033844 84.599113 201.046661 25387.367188 201.060883 65.603622 201.457901 21.156452 202.199982 24.576468 203.057678 32.061722 203.548325 10.418249 203.784882 18.771305 END IONS BEGIN IONS TITLE=CCMSLIB00016264373 PEPMASS=420.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2171396 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F INCHI=InChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27) INCHIAUX=RQQTYVIPHKLYFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264373 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264373 SCANS=431 258.06311 377.722168 259.048218 30.260752 420.131592 32.921833 END IONS BEGIN IONS TITLE=CCMSLIB00016264374 PEPMASS=383.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=374886-51-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12 INCHI=InChI=1S/C22H18N6O/c1-14(2)21-24-25-22(28(21)19-10-6-9-18-20(19)27-29-26-18)16-11-12-17(23-13-16)15-7-4-3-5-8-15/h3-14H,1-2H3 INCHIAUX=FQGLDGKVKDPVLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264374 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264374 SCANS=432 43.054436 113.74054 52.016537 77.994911 54.034641 53.888973 64.018555 582.668274 65.039307 46.506088 68.049332 115.236244 70.065193 57.205387 76.018005 25.998957 77.026283 92.188866 77.039452 101.40654 77.98484 22.776628 77.997169 181.377136 78.033203 53.800911 82.029274 108.18856 83.060532 163.15329 91.028358 513.103638 91.041954 57.910927 91.053741 56.020576 93.04509 76.462784 103.054291 107.91317 104.037201 200.629257 104.049278 514.975037 105.044563 461.159241 107.022652 43.98764 115.053497 64.872025 116.036491 662.244446 116.049248 190.897491 116.058792 68.052582 118.04966 28.213425 119.024239 230.673828 127.043373 64.792877 127.055244 405.428864 128.047989 63.470768 130.040741 68.894272 130.048187 75.113792 131.047272 198.893143 131.061386 297.992554 141.056824 46.724041 141.071869 179.508652 143.059799 51.504826 144.055618 133.84111 145.075348 64.811684 146.034882 1597.984985 146.042892 74.591782 146.070526 57.95723 154.064575 503.497223 154.08284 48.240845 155.059891 45.480289 157.074875 117.208221 159.090012 138.39299 166.066284 117.184349 169.084534 181.55069 172.08725 52.948711 180.066971 32.492424 181.061401 111.786583 181.076035 1552.065063 188.081528 375.693176 193.074463 62.186096 195.078171 131.561935 205.076309 145.199158 221.107559 71.646088 222.109863 50.493763 232.090149 30.125277 236.106064 85.685364 243.080933 63.009388 249.113617 1801.929321 250.121277 2063.192871 258.103851 34.352932 262.121643 107.036613 263.129211 1545.454956 263.141144 106.393326 264.125977 23.488621 265.146729 17.583267 269.093567 85.261482 270.097961 116.431526 274.123535 40.262878 276.12558 76.668121 283.097473 422.576447 284.105133 549.55896 285.115051 133.886612 296.094513 41.532333 296.104401 10.283945 299.091034 224.566818 301.147919 140.82515 310.032532 25.699657 310.107971 184.431198 310.132416 182.772934 323.118713 256.444855 326.153534 66.524475 327.162018 52.694256 337.141144 107.540863 337.147125 47.234348 338.129303 46.676544 338.140564 2893.203857 339.132812 67.198906 339.15509 76.617599 340.15683 106.743134 341.115967 83.166054 351.135223 106.554962 352.144684 92.253372 352.155823 2722.40332 353.114624 191.035553 356.151398 126.692528 365.15036 205.882019 382.162933 30.988457 383.161713 19519.792969 383.185486 146.847366 384.020721 12.763436 384.213043 38.793129 384.597382 26.04217 384.869598 19.216995 385.599274 15.406269 630.238647 32.633595 646.56897 15.760547 END IONS BEGIN IONS TITLE=CCMSLIB00016264375 PEPMASS=350.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinmetacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)C=Cc1ccccc1)c(C)c2CC(=O)O INCHI=InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25) INCHIAUX=NKPPORKKCMYYTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264375 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264375 SCANS=433 34.938232 99.0 43.018921 183.0 75.02301 82.0 77.022308 122.0 77.038933 3011.0 77.787827 46.0 85.06353 104.0 96.23909 112.0 102.0466 129.0 102.90834 96.0 103.05442 24876.816406 103.063606 263.0 103.338974 43.0 103.524261 20.0 103.621765 54.0 103.730515 36.0 103.991417 32.0 104.044273 48.0 104.164459 41.0 104.328026 39.0 104.429123 25.0 104.50457 57.0 104.930481 11.0 105.565323 15.0 131.049133 12355.107422 131.059479 88.0 131.072098 532.364868 131.909531 48.0 131.978073 50.0 132.066513 13.0 132.648331 11.0 132.85463 11.0 143.072952 90.0 145.538849 36.0 146.060379 117.0 147.88063 65.0 159.067535 1035.0 171.994598 58.0 173.079742 114.0 174.090622 4529.131348 175.081497 46.0 175.27066 24.0 175.824203 63.0 177.690948 11.0 188.856674 11.0 220.096313 658.0 221.094742 75.0 247.403824 22.0 290.119812 43.0 557.99115 11.0 570.136475 11.0 653.761536 11.0 688.522705 20.0 1022.554565 11.0 1248.320068 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264376 PEPMASS=569.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMD 69943 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H34N6O3S/c1-3-4-7-25-17-16-24(20-34(39(2,37)38)18-21-10-11-21)29(36)35(25)19-22-12-14-23(15-13-22)26-8-5-6-9-27(26)28-30-32-33-31-28/h5-6,8-9,12-17,21H,3-4,7,10-11,18-20H2,1-2H3,(H,30,31,32,33) INCHIAUX=BKGUAOVTWDGOAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264376 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264376 SCANS=434 46.294022 11.0 105.870529 88.0 109.101021 125.0 125.059624 109.0 129.991837 87.0 137.095062 98.0 137.155762 31.0 153.020218 11.0 164.107574 124.0 171.036072 86.0 178.078476 114.0 186.087799 374.0 186.097626 152.0 191.577332 11.0 207.092072 1587.0 207.114731 12.0 209.09816 168.0 209.578979 25.0 229.071716 180.0 231.012009 78.0 293.088776 51.0 299.134552 36.0 335.137512 537.426697 339.657074 11.0 341.178406 92.0 351.163269 54.0 364.166687 89.0 381.187195 28.0 392.156891 22.0 392.177185 138.0 406.255585 28.0 421.202942 215.157898 433.193787 75.0 433.229736 85.0 434.220825 54.0 447.207977 74.0 450.598846 11.0 461.219238 49.0 461.249603 13.0 474.539551 11.0 487.178986 56.0 495.300171 84.0 501.545044 11.0 510.28476 96.0 511.207642 84.0 512.214355 521.75 512.237976 97.0 526.209412 917.450928 526.245422 24.0 530.179993 16.0 541.201599 25.0 541.223755 2484.451904 541.260071 56.0 541.599915 46.0 543.055664 36.0 546.953247 40.0 547.552124 57.0 569.247192 169.0 571.787781 46.0 606.227356 11.0 1177.869873 11.0 1289.969849 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264377 PEPMASS=532.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=177469-96-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1 INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40) INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264377 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264377 SCANS=435 41.039654 126.483429 67.054153 1035.680664 69.069885 1436.020752 77.03891 2503.57666 79.05452 7101.916992 81.070053 5042.307617 91.05407 6265.827148 91.062088 248.368301 91.071243 39.68388 93.070061 2305.34375 103.054337 26497.726562 103.067886 140.908234 103.205421 21.119503 105.0383 58.124916 105.049545 156.683884 105.064056 139.770233 105.070267 88052.375 105.08226 1712.450562 105.214897 40.172718 105.368156 186.171143 105.374695 161.965271 105.560478 25.047802 105.650299 18.55513 105.9524 44.124916 106.064972 171.066284 106.202118 57.588276 106.5401 39.420971 115.056473 321.321747 117.069939 1229.898682 119.085876 318.431793 120.080528 1340.820923 121.06485 18549.767578 128.06337 212.411728 129.06987 1755.390747 130.065826 167.597519 131.049042 7491.542969 131.058548 163.454117 131.086151 1163.858887 132.080948 66.659981 136.076126 973.764709 138.092331 304.619843 139.076019 103.516571 142.077301 187.07869 143.084869 1182.896973 146.058731 319.942963 148.075531 4935.973145 156.097046 166.293793 166.076508 107.349266 171.116974 9285.75 171.133102 191.374741 173.131927 3079.127686 193.100601 82.507332 195.090759 249.687714 196.099152 4079.451416 199.110931 2666.726074 207.116638 294.121765 209.107574 8144.482422 216.140671 1032.953369 223.112396 88.722435 250.124969 201.036972 287.155029 410.438202 288.158691 241.864258 299.154388 28734.339844 300.361816 24.84194 300.407196 24.84194 301.131744 10.325366 301.67981 28.928297 367.217529 34014.421875 367.240448 435.012177 367.458038 15.856595 369.827179 29.569786 394.225494 231.401016 395.213226 4737.312012 412.238586 16817.423828 414.372284 18.507328 414.569489 37.659977 514.286072 405.10318 516.273499 935.978455 532.296143 31947.091797 532.322205 413.975037 533.367188 19.722435 534.148499 25.516573 534.687805 14.928298 535.77356 36.808792 END IONS BEGIN IONS TITLE=CCMSLIB00016264378 PEPMASS=554.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=177469-96-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1 INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40) INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264378 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264378 SCANS=436 55.055733 112.0 70.206894 11.0 76.902435 11.0 109.017372 11.0 145.688568 11.0 171.112091 84.0 176.996552 11.0 199.110718 75.0 276.292114 11.0 300.162231 75.0 419.946442 11.0 455.627014 11.0 495.85611 11.0 552.351379 90.0 678.912964 20.0 831.527405 11.0 990.624512 11.0 1021.188965 11.0 1163.661011 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264379 PEPMASS=387.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1 INCHI=InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27) INCHIAUX=MDSVGJAUFNXYRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264379 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264379 SCANS=437 70.065125 1792.124023 93.071625 103.98317 95.085495 148.691422 98.060272 189.783264 105.069649 76.874916 112.113731 126.036026 119.073051 627.73822 131.049606 23.988768 134.096481 4682.355469 134.107925 86.291565 134.113541 33.958344 134.123306 26.634453 140.106827 78.300735 209.164917 867.029114 226.191391 1281.188721 END IONS BEGIN IONS TITLE=CCMSLIB00016264380 PEPMASS=467.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cephaeline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 INCHI=InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3 INCHIAUX=DTGZHCFJNDAHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264380 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264380 SCANS=438 55.01704 119.82843 55.054501 508.592438 67.055969 97.600494 81.07045 113.285538 82.067375 238.464508 84.080627 145.888504 95.085098 186.912979 103.05368 155.823502 105.069672 360.009857 110.104553 127.142151 120.081429 264.036804 131.047974 740.465515 135.079849 264.582184 137.059845 216.837067 145.06218 129.286774 145.073502 151.479126 148.049362 131.344376 148.077042 238.204132 150.068069 182.518402 151.075455 1433.105835 160.087646 237.802719 161.06041 101.029419 163.07399 779.367615 165.091141 1119.578369 165.108765 23.713228 176.084534 231.201721 179.108887 201.812012 180.101898 802.622437 189.091064 197.578476 190.087402 217.524582 191.108185 694.575012 192.102112 1017.87262 201.094833 205.199753 205.112579 299.589386 220.134491 346.515472 222.144302 104.344376 229.120224 77.512245 230.114075 215.687515 243.136246 130.023254 246.149002 5447.035645 260.165771 304.167694 272.16333 695.663025 274.179413 3177.218506 274.203186 130.111496 288.196442 399.14798 300.195374 330.284393 420.214905 111.062531 421.249023 100.599258 422.236633 299.234314 435.239288 127.602959 435.265015 91.112732 438.26181 113.718163 450.264709 2614.826904 465.275909 345.045258 467.290924 11356.263672 468.375336 32.513474 END IONS BEGIN IONS TITLE=CCMSLIB00016264381 PEPMASS=481.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMETINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3 INCHIAUX=AUVVAXYIELKVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264381 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264381 SCANS=439 55.05423 259.347351 67.054207 23.819761 84.082565 60.100365 93.071312 59.578468 105.068687 76.483597 110.096062 82.4403 146.057617 64.116669 150.068985 101.566719 161.088165 52.207672 161.095245 149.74649 162.064209 75.621887 164.08609 47.403259 165.091095 638.041138 176.070297 97.313118 177.091385 363.831177 179.094009 38.781635 179.105545 312.532532 185.121063 25.563807 189.078705 53.305618 189.091263 75.42543 191.106918 190.704987 192.099731 287.000122 194.116455 512.355469 201.092087 48.932693 205.11084 279.670654 214.123077 23.896317 218.11908 34.18327 220.130753 214.819321 244.132736 121.147011 246.148514 1607.718872 257.154724 59.982468 272.163635 156.044724 274.179352 775.691528 274.193665 32.901066 286.177673 109.468285 288.200378 96.971375 401.233459 25.223448 420.248108 59.271355 436.247864 29.395266 464.280151 904.326538 481.305725 3198.116455 481.322266 68.242371 482.336273 41.190895 END IONS BEGIN IONS TITLE=CCMSLIB00016264382 PEPMASS=403.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTS-79018 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCC(CNCC2COc3c(cc(Cl)cc3)O2)CC1 INCHI=InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3 INCHIAUX=QHLRKDSRGUZHSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264382 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264382 SCANS=440 55.054153 65.675583 69.058655 114.717896 69.070206 324.917969 79.054085 133.4711 79.064148 34.463127 94.064903 56.022797 96.080887 129.694733 105.056847 151.355621 107.048248 351.447754 108.044273 90.091843 108.080566 57.713272 120.043839 250.387787 121.06443 31.22925 133.052338 1077.874634 133.067581 20.45764 134.059937 1137.102783 134.072922 23.396051 136.075073 357.814789 138.128418 61.626858 146.059006 63.126472 148.077057 131.275146 149.086075 32.059784 150.090805 385.805939 160.075363 759.765259 162.091736 123.692055 174.090851 458.375702 175.099411 1464.081665 188.1064 149.808502 202.123993 78.759895 204.138138 14287.010742 204.150879 112.644249 204.166855 15.456776 204.258804 25.018572 205.445068 27.403713 280.10733 75.433563 END IONS BEGIN IONS TITLE=CCMSLIB00016264383 PEPMASS=457.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Delavirdine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264383 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264383 SCANS=441 43.055401 62.260983 70.064583 112.815102 109.063843 487.820374 120.056686 68.841858 121.075188 107.404381 130.051987 1133.958618 134.072205 336.012115 134.079987 72.336845 135.079239 805.941406 136.087067 1508.898682 148.082779 96.643074 152.118469 105.249474 158.046158 631.950989 160.086121 81.276604 162.067474 79.309563 162.103607 177.649796 164.118835 181.921753 176.081085 42.715656 176.119843 101.487503 178.133621 1773.283325 179.128021 125.940956 189.077194 83.461777 201.090027 29.883337 203.092117 132.76355 204.148376 114.746689 204.153824 40.955788 205.107574 131.099411 219.160385 68.904602 221.176086 6195.095215 221.190903 67.054413 222.513046 13.493215 237.032181 1069.396729 239.026047 40.776867 247.156235 621.529114 280.077148 38.9179 281.076874 81.679634 378.216827 143.328094 457.187256 44.146313 457.202667 344.027435 457.241821 34.327293 END IONS BEGIN IONS TITLE=CCMSLIB00016264384 PEPMASS=375.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CARMOXIROLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1 INCHI=InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28) INCHIAUX=AFSOIHMEOKEZJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264384 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264384 SCANS=442 28.964821 34.815971 44.049683 378.570404 56.04985 125.707092 70.065094 3198.813965 84.081245 235.070404 115.055565 84.545258 118.07074 57.363041 128.06279 62.671547 129.057129 167.736298 129.068115 143.379395 130.065445 1801.483398 143.072815 164.595657 143.085892 348.308899 144.043716 33.685455 144.08017 334.641266 154.066055 134.373108 155.061203 70.301964 155.073074 419.200165 155.084335 13.332411 157.09166 29.571907 158.05986 2949.42749 158.068329 11.388599 159.059631 102.799011 168.080612 292.297241 169.091171 23.320395 170.059921 48.296223 170.096313 1494.792114 172.075256 151.098816 172.111832 1265.816895 172.166061 26.567526 182.095306 41.372009 184.112534 87.18174 185.074631 136.097458 196.076385 201.199295 198.089813 97.33284 200.1082 87.075554 214.084518 405.446899 227.104401 37.470287 227.117706 10461.607422 227.134766 56.750366 227.350525 35.747078 228.100677 160.539444 228.202713 19.229939 245.127792 1071.81604 357.191559 82.235039 END IONS BEGIN IONS TITLE=CCMSLIB00016264385 PEPMASS=418.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinepazide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3 INCHIAUX=RCUDFXMNPQNBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264385 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264385 SCANS=443 44.048908 136.428711 56.049339 244.524078 70.065102 296.520599 77.038895 665.391357 79.054398 442.439514 91.054375 742.128784 97.07637 415.847565 99.09201 3699.489014 99.100502 147.890854 102.045952 975.04718 104.063148 233.889877 105.032463 213.509338 105.069908 527.379517 107.049232 824.649902 107.059258 88.884949 117.032455 372.911499 119.048943 1964.224854 121.06572 664.784668 129.033569 162.231064 130.041428 1477.916626 130.047241 233.690933 131.070618 71.70993 132.056549 1984.338623 133.029449 226.281219 135.044144 2671.984619 144.057007 495.20047 145.026672 375.237946 147.043976 5786.882812 149.059494 1497.522583 158.036407 380.018677 160.051987 1216.948853 162.067413 5481.563477 163.03862 5018.459961 167.067093 102.416916 168.075836 96.985252 174.031601 368.956726 175.038498 2360.074707 178.062714 3642.956299 180.151398 86.653885 181.085373 279.699097 188.047043 331.625366 190.062408 13248.116211 191.034149 2426.936523 191.079483 69.30777 191.279999 18.0236 193.086105 8728.024414 196.143631 97.680435 198.159286 2291.742432 205.046799 99.68338 206.056839 3869.515381 221.071716 132.997055 221.080826 44549.703125 221.099213 159.882004 221.512512 22.005899 221.999771 34.630283 222.030197 28.005899 222.71019 10.334316 264.12442 147.603729 319.166595 215.148468 END IONS BEGIN IONS TITLE=CCMSLIB00016264386 PEPMASS=377.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mirfentanil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccco1)N(c1nccnc1)C1CCN(CCc2ccccc2)CC1 INCHI=InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2 INCHIAUX=BJZZDOLVVLWFHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264386 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264386 SCANS=444 39.021866 99.380875 51.024765 117.040207 55.054134 1326.233765 55.058174 97.89595 55.063072 74.010292 56.049892 335.540802 67.018204 45.228325 67.054016 192.395569 69.070221 581.684998 70.064713 49.322208 77.038414 2375.962646 79.029099 308.228241 79.054344 3815.12915 79.067871 93.726532 84.081085 2437.105225 91.054016 709.522034 95.012947 6017.568359 96.0812 305.226105 103.054184 3097.17749 103.069099 48.204578 105.03495 51.493324 105.046883 274.739929 105.059799 83.471008 105.070183 102479.945312 105.08197 1760.397095 105.367683 199.723312 105.374718 109.765953 106.222878 17.012125 106.643349 22.734076 107.403282 15.814183 115.054749 157.18924 117.069756 931.923279 119.087837 91.113083 120.080177 807.518616 129.069489 153.19368 130.066833 88.090698 131.086395 54.972973 132.080643 157.453812 132.088608 86.027138 134.096298 1027.843384 144.079941 167.641449 146.09639 2019.914062 172.051636 446.798645 178.084457 99.905098 186.126953 780.463806 188.121033 57.127262 188.14325 46705.324219 188.15976 267.099121 188.541321 52.708977 188.550476 55.600697 188.821793 12.330944 188.85849 19.850042 189.07547 17.960659 189.122314 23.809288 189.225601 16.56476 190.060608 196.755508 190.459274 15.012361 190.554459 11.868206 256.108887 92.624275 377.19751 1163.989502 END IONS BEGIN IONS TITLE=CCMSLIB00016264387 PEPMASS=389.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ilomastat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25) INCHIAUX=NITYDPDXAAFEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264387 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264387 SCANS=445 55.018166 398.156158 55.054588 199.050766 57.071049 97.280846 58.028667 698.453491 68.049698 220.624802 69.033768 130.210312 69.070145 531.129272 70.028893 35.241226 83.08548 350.796967 84.043877 183.399277 87.054947 120.112488 102.055023 102.703537 102.092392 149.546295 111.055023 415.849396 111.080765 303.40976 115.053482 281.011139 117.057907 422.752655 117.070351 408.132812 117.076294 80.899971 127.054733 132.959793 130.065048 4342.53418 132.080719 3844.65332 132.091537 54.071064 142.064514 1703.044189 144.080902 8555.875977 144.091293 255.048004 146.061157 129.044632 157.076797 95.304199 159.091751 7770.749512 160.085938 85.81472 167.117584 437.307343 170.059647 1756.842529 170.119049 79.428513 172.096451 792.76593 173.107224 55.798771 183.091614 71.522835 185.068695 127.789803 187.090805 74.576027 201.102356 1975.59436 209.127686 524.600159 227.139938 2306.964844 279.149536 548.401489 297.160156 3554.052246 297.180115 123.622856 325.156555 63.654369 338.188751 92.108261 356.196564 113.879288 END IONS BEGIN IONS TITLE=CCMSLIB00016264388 PEPMASS=411.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ilomastat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25) INCHIAUX=NITYDPDXAAFEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264388 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264388 SCANS=446 79.117462 24.0 118.980728 116.0 240.110901 218.0 268.798279 11.0 308.137726 43.0 333.140533 96.0 374.847351 11.0 393.190094 266.0 411.198669 306.779083 623.415833 11.0 899.029541 11.0 948.556519 11.0 960.104004 11.0 972.250183 11.0 1088.087036 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264389 PEPMASS=310.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dioxadrol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1 INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2 INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264389 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264389 SCANS=447 41.038742 271.369904 42.034595 214.155121 43.017994 371.234863 43.05471 69.202148 44.049892 2717.460938 44.054989 47.321892 45.046818 81.564766 53.038784 176.696533 55.054489 1502.070557 56.049564 1769.876221 56.055527 53.699402 57.034012 711.560059 58.029354 192.416855 60.044415 91.047493 65.037956 126.285713 67.054337 444.677643 68.049866 181.922272 69.030457 85.341705 69.070229 768.558838 70.06575 255.875015 71.048492 141.256699 71.084976 87.367966 74.060539 197.740723 77.038383 183.017319 79.054253 2279.621582 80.048996 128.800674 81.062881 52.302937 81.069901 4210.836426 81.078987 120.378517 82.065338 1643.523682 83.085701 78.826599 84.080803 9253.5 84.088997 16.978741 84.097351 35.416023 84.938141 16.61092 85.078072 83.705826 85.093369 39.117687 86.061287 66.968628 86.096291 57.60083 91.054916 157.111542 93.070396 246.017273 95.047829 46.642391 95.073166 168.191589 97.065369 1049.052612 98.096283 512.512268 99.079895 282.057129 99.086952 77.484047 105.034241 265.233612 108.080826 112.088493 110.096771 3001.939941 111.134254 10.264772 128.06601 33.948994 128.107132 21423.052734 128.118927 119.660233 128.126328 75.548706 129.263138 46.079205 129.306046 20.371914 141.07074 55.82267 152.061966 562.719299 165.069641 521.062134 167.085464 2182.439453 167.098755 39.026047 END IONS BEGIN IONS TITLE=CCMSLIB00016264390 PEPMASS=408.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=94936-90-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(-c2cc(OC)c(OC)cc2)cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O INCHI=InChI=1S/C24H29N3O3/c1-8-27-19(18-9-10-20(29-6)21(13-18)30-7)14-22(26(5)24(27)28)25-23-16(3)11-15(2)12-17(23)4/h9-14H,8H2,1-7H3 INCHIAUX=OYGHXRNCHYRYRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264390 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264390 SCANS=448 91.054314 95.530609 118.075562 29.185341 119.084572 79.305405 120.044769 45.905792 132.044617 36.674213 133.100861 51.431381 134.097183 66.552925 145.088074 30.087183 146.096191 51.025478 158.094269 51.990845 160.074951 31.129189 163.073761 15.457127 164.071426 29.733381 173.069687 62.536732 175.122742 18.127647 201.0672 37.356926 234.112473 35.128502 335.160889 97.816422 336.16571 31.544279 336.170654 229.397614 337.174591 12.515718 348.205902 25.257502 350.188202 20.380035 363.193298 82.572289 363.210663 18.642824 364.165436 973.83313 364.199951 332.139099 366.163086 22.656258 378.184418 27.888535 380.196991 4849.321289 392.196136 1007.67926 408.140839 15.067471 408.228607 6930.973633 408.250641 73.182991 408.259003 26.703297 408.27829 16.413391 408.285706 18.166843 410.223999 43.889133 410.242371 10.96514 END IONS BEGIN IONS TITLE=CCMSLIB00016264391 PEPMASS=522.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CO 177843 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1 INCHI=InChI=1S/C32H43NO5/c1-30-14-15-32(35,20-37-3)18-22(30)6-8-24-25-9-10-27(31(25,2)13-12-26(24)30)29(34)19-38-23-7-11-28-21(17-23)5-4-16-33(28)36/h4-5,7,11,16-17,22,24-27,35H,6,8-10,12-15,18-20H2,1-3H3 INCHIAUX=URXMRSFPBTZPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264391 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264391 SCANS=449 41.039173 35.085876 43.017666 45.303165 45.034004 262.399811 55.057293 122.456604 57.070564 63.757092 67.054382 977.780945 69.070312 125.0504 77.038361 245.272217 79.054214 1267.840942 79.059265 102.950638 81.069588 1210.163574 83.087479 107.382965 85.063957 221.142761 91.054016 788.089417 93.069443 1171.244263 95.08535 3678.641846 105.069984 1117.037476 107.063568 12.058128 107.085526 1264.260254 109.101341 284.494568 116.047615 49.071064 117.070183 144.968689 119.084694 653.286743 120.112389 32.368401 121.100937 484.385742 123.081589 125.524155 123.117081 74.97287 129.069504 70.506737 130.064606 134.151413 131.085785 308.982544 133.051849 340.88913 133.100433 552.664307 135.079529 143.590851 135.117386 403.903473 137.098511 86.541359 143.084167 130.289307 144.043365 364.115082 145.052505 1055.984985 145.102173 214.728546 146.051193 98.855614 147.116562 536.034119 149.133072 260.435669 151.11116 53.873226 157.098495 189.866257 158.060364 584.203491 159.117157 450.589111 160.040192 53.132244 161.047073 170.730286 161.131592 243.269516 162.05481 5484.866699 162.068253 34.876667 163.050171 22.299133 163.149673 105.333076 169.101135 15.768154 171.115875 70.746246 173.133484 133.32634 174.054886 475.698425 175.148041 162.543488 176.069427 179.48262 185.132599 64.53846 187.146454 63.962463 187.152023 107.894394 189.165085 55.171894 200.153305 64.171669 202.048874 120.16848 214.086304 49.666065 230.080414 142.938324 270.226715 98.808098 281.137817 46.461151 294.22995 38.215454 296.122742 35.646412 298.144806 78.359619 311.146271 58.627987 324.155365 55.39579 343.130096 34.434322 350.174469 62.623966 352.192261 272.344635 364.193237 72.615715 366.209564 85.286179 376.193146 131.22464 378.206665 1332.316284 390.20636 93.271324 392.222656 254.946854 404.21756 179.040955 404.234283 58.874176 406.239258 24.932167 406.248169 56.809147 418.235443 49.196575 442.276184 19.836658 458.277924 41.755081 460.281982 29.105085 460.292358 87.521965 472.218536 35.224964 472.284729 6063.331543 472.306671 58.695709 472.312836 43.708828 473.315063 38.833759 474.247467 12.043131 474.276459 42.467854 474.286285 103.998405 475.305817 23.794287 486.303925 58.011993 487.300018 73.632675 504.281128 36.648396 504.310516 26516.753906 504.337402 159.830582 504.391418 11.792368 505.651886 11.663724 506.242737 11.819527 506.523407 17.905735 507.082062 21.85006 522.321289 3554.407715 522.363586 22.945723 END IONS BEGIN IONS TITLE=CCMSLIB00016264392 PEPMASS=362.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bradanicline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1C2CCN(CC2)C1Cc1cnccc1)c1cc2ccccc2o1 INCHI=InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26) INCHIAUX=OXKRFEWMSWPKKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264392 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264392 SCANS=450 42.035423 568.399109 44.05106 1157.923218 53.040516 300.597565 55.05542 522.674316 56.05085 1655.355103 62.914059 48.913528 63.024975 122.244453 65.039742 800.389709 67.055367 835.795166 68.050613 889.454529 70.065964 580.997253 77.039391 136.908539 78.034698 110.627213 79.042816 340.73587 79.055405 819.259155 80.050468 1676.151001 80.064621 123.261749 81.069916 343.469238 82.066025 5310.916504 84.081909 870.679138 89.039337 4889.296875 91.054474 985.945435 92.049988 12131.109375 92.061172 191.985031 93.057465 2553.155518 93.065269 91.103661 94.065659 5918.027344 96.081207 5369.698242 97.018501 23.70122 98.09671 121.190132 103.053444 207.659363 105.067734 101.837029 106.065323 4668.79248 107.060341 147.651886 108.081131 3404.520996 110.082993 103.244453 115.053902 214.212311 117.057518 1934.202026 117.071083 77.412415 118.064903 3162.912354 119.047577 404.481445 120.080681 2444.430908 121.076378 313.259857 122.097069 79.353104 128.062546 212.866684 129.070007 611.007751 130.065155 2824.611084 131.050323 234.696228 131.087585 37.651882 132.080627 1293.866699 134.095947 162.679047 142.063919 317.931519 143.072495 826.859192 143.084366 96.59507 144.080765 2330.800781 145.028488 20830.410156 145.076035 180.896347 146.096054 1418.439453 147.043777 161.014862 147.088516 142.980316 154.067093 212.106155 156.081451 1141.71228 158.096451 4999.006836 159.09201 923.576111 159.106125 423.163483 160.111908 2020.225098 162.054733 469.453247 167.086731 96.429604 168.081024 91.244453 169.087555 217.654373 170.094849 372.612793 172.112015 7946.845703 173.10788 567.459534 174.054382 102.138306 184.111618 2153.415771 186.114822 147.372787 189.137421 88.187637 199.123627 355.430695 201.138977 28661.654297 201.154129 191.464249 202.183044 22.972837 202.365128 29.53825 212.105591 221.192627 224.106476 284.775482 227.120743 69.970345 228.098267 339.0784 252.102448 53.318462 257.128876 965.907043 261.104034 78.377769 279.11441 544.305725 315.148987 94.269127 317.165314 233.461746 327.158386 86.945679 333.160126 1726.927246 345.158112 283.992035 362.18634 16244.353516 362.225891 62.483925 END IONS BEGIN IONS TITLE=CCMSLIB00016264393 PEPMASS=344.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ko-3290 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC(C)(C)NCC(O)COc1c(C#N)cc(NC(=O)C(C)C)cc1 INCHI=InChI=1S/C19H25N3O3/c1-6-19(4,5)21-11-16(23)12-25-17-8-7-15(9-14(17)10-20)22-18(24)13(2)3/h1,7-9,13,16,21,23H,11-12H2,2-5H3,(H,22,24) INCHIAUX=OPEGAEBRVGIBAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264393 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264393 SCANS=451 37.008575 209.588211 39.025101 1238.347168 41.040356 2576.436523 43.05595 2593.527588 56.050804 6877.921875 57.059612 219.0 58.066837 477.352325 65.040009 2066.775391 67.041878 122.996452 67.055374 5288.348145 71.05014 1244.256836 74.061005 1370.991821 80.050682 641.514343 80.062286 102.207802 82.066032 3531.180908 84.081467 96.119713 90.034554 131.105545 91.055275 157.073898 92.049767 567.760559 93.069839 136.144257 94.065384 713.073364 96.08226 405.253876 106.065453 238.257156 107.060661 463.482422 108.045738 633.01825 108.080879 536.233215 116.048737 92.802834 118.052521 1471.123169 122.097656 232.397598 124.111816 322.362976 126.092079 536.772339 128.048813 207.676025 133.039291 254.471771 133.07608 274.207794 135.054718 2267.006104 143.059906 712.403015 145.039658 318.12326 145.077454 150.344971 147.05574 1366.468262 148.074554 135.257156 161.070557 517.54541 191.080658 174.306519 200.082642 57.028091 204.099472 299.42215 205.097488 9839.521484 205.114365 65.922554 206.080917 1211.035767 217.097702 194.225525 219.117828 120.478867 229.098099 78.838013 231.112793 11070.260742 232.175781 22.443687 233.12973 237.221207 241.098129 88.922554 243.113998 432.555115 260.138733 967.746704 261.117828 84.443687 278.150391 4475.747559 344.196198 187.54213 END IONS BEGIN IONS TITLE=CCMSLIB00016264394 PEPMASS=367.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linaprazan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1 INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27) INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264394 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264394 SCANS=452 39.025162 323.829468 41.04076 796.019226 65.039833 316.109314 77.039658 2556.752441 77.045532 150.580368 79.055214 2895.162354 79.062515 62.644302 91.054794 26239.757812 91.065613 164.996735 91.069328 114.137482 91.797585 15.40662 91.90667 50.600349 93.070564 2603.702637 102.797867 61.556786 103.054817 4849.456543 104.661545 72.458267 115.054771 1325.129761 117.070099 7478.519043 117.081383 81.855217 118.952316 33.428989 119.030945 10.413084 119.042175 73.356377 119.060104 169.169098 119.071129 161.993362 119.086143 186945.484375 119.099213 5320.185059 119.402779 398.863831 119.409554 414.861694 119.761833 26.355644 119.79142 57.626369 119.841919 19.435844 119.860291 24.709379 119.903801 26.468555 119.938927 32.76738 119.966133 36.732536 120.056297 15.107626 120.075996 60.588097 120.159103 36.508736 120.202423 10.310684 120.234375 34.563255 120.269402 10.932951 120.299324 10.959197 120.386612 38.202328 120.411057 27.261509 120.503181 17.384027 121.064972 143.018494 122.070847 99.869499 131.060059 159.622772 133.076431 191.807236 146.071045 163.017593 160.08699 664.277771 161.095535 752.395203 162.10022 685.299377 163.108124 81.62693 174.10228 160.063736 188.081833 811.630005 188.125992 33.586464 190.095276 85.738548 191.106903 134.850113 204.099823 265.097687 206.093124 97.27803 218.091415 125.807793 243.126755 220.887985 247.119278 629.595947 248.12767 1214.442749 249.133743 1337.4375 261.134552 96.472549 280.182007 203.173035 306.160889 65.392906 END IONS BEGIN IONS TITLE=CCMSLIB00016264395 PEPMASS=266.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=albendazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2 INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264395 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264395 SCANS=453 44.981209 38.355068 59.014641 44.321228 69.008888 70.065071 92.037201 77.136238 96.003128 121.75338 103.041679 66.074844 104.036957 517.320557 109.992012 98.758682 111.012688 123.715233 115.029442 52.049107 119.047501 954.759094 120.997017 478.420868 123.014854 128.253662 130.039993 346.61145 131.048965 989.05658 136.008453 794.772461 146.069992 42.946884 147.042175 472.350433 148.009979 80.202286 159.042557 4468.140137 159.053223 202.619644 159.062347 19.06049 160.049347 433.273621 163.01918 1577.76355 163.036316 62.434364 179.055542 116.572945 190.008133 162.903107 191.014954 6798.116699 191.029694 95.323502 192.978378 19.372072 193.011353 40.795166 193.346649 36.895786 205.036011 79.908775 206.073792 136.542526 223.040802 84.826988 233.062378 33.291561 234.069916 16315.109375 234.086472 52.406162 234.093338 57.690727 236.064621 243.574768 266.097382 337.255371 END IONS BEGIN IONS TITLE=CCMSLIB00016264396 PEPMASS=376.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tiagabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1 INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23) INCHIAUX=PBJUNZJWGZTSKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264396 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264396 SCANS=454 44.050655 42.585075 44.981163 423.063232 56.053329 46.546532 58.996227 640.044128 65.039291 103.260719 67.055359 624.322693 70.065948 167.749222 70.996643 69.227501 77.039543 447.318512 79.055649 640.803101 80.05175 212.658478 81.0578 237.465622 81.071922 136.459915 84.081039 55.692501 85.01149 96.958206 91.054443 1097.035156 92.063263 111.811218 94.066345 155.404221 94.081009 27.330721 96.081131 333.102844 97.011375 1579.454346 99.044708 254.394638 103.05542 103.202003 105.070374 796.221558 109.066109 66.181381 111.016312 12.253995 111.026817 14779.541016 111.033516 176.294525 111.040771 159.383087 112.02668 14.350495 112.076393 119.510651 112.10807 38.358326 113.02195 218.555389 115.054825 3814.411865 115.06498 157.986572 116.074379 93.815079 117.071709 174.71434 120.081314 248.033401 121.010971 91.486183 122.09626 507.729736 123.02639 3820.914062 123.035439 28.943954 123.042328 36.930573 124.113571 132.962463 124.92952 55.688366 125.022995 14.259753 125.042191 4600.493652 125.053604 82.830154 128.072418 73.470512 129.069824 106.685585 134.0186 1938.725586 136.015106 36.294605 136.034744 132.557266 137.042465 1214.427734 140.069336 49.494083 141.069153 60.617363 142.077286 53.495838 142.086365 953.660339 142.098709 48.502369 147.027023 144.717026 149.042023 6919.73291 149.051636 166.953659 149.05835 68.333862 150.038544 54.111404 150.091034 166.80658 151.036682 109.024384 151.057434 649.151001 153.075958 31.245754 154.082962 45.360073 154.086411 61.436272 154.997803 64.945488 155.08493 78.678917 156.101471 45.855762 161.043594 29.080101 165.069809 162.726425 166.086395 751.953308 167.095398 39.156895 168.1017 1884.300781 169.074814 12.66534 172.036255 121.010132 179.084152 129.350281 179.0923 54.442131 180.095551 156.13945 180.102097 64.300919 184.033798 234.507248 185.042175 246.267258 186.051498 88.935272 187.057892 336.577209 198.049622 521.153442 199.056976 825.571716 201.073944 89.314705 205.016174 181.725403 207.028961 115.316666 213.073425 1303.691284 214.080368 1550.01062 217.012665 196.393295 219.02327 48.798321 219.031876 163.455826 223.043106 58.168671 231.030502 73.996017 232.037994 493.189941 232.116028 187.773651 245.045654 125.71479 247.060822 7886.42334 247.081039 60.936501 248.110916 33.818504 248.31839 24.094959 263.090881 67.221565 278.120331 4013.327393 278.134827 56.885334 279.118866 46.17733 358.131927 57.47282 376.140808 884.182068 END IONS BEGIN IONS TITLE=CCMSLIB00016264397 PEPMASS=338.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19) INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264397 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264397 SCANS=455 37.009281 153.720444 41.040798 60.680275 42.03537 177.880463 53.042271 232.574127 55.019447 2115.407959 55.055752 13511.641602 56.015171 596.056824 57.199844 51.213261 58.098866 20.426519 67.055466 326.227631 69.034348 581.614624 69.070808 2023.208984 70.066597 1360.804077 73.061539 41.892883 74.024582 1095.097656 76.040474 1364.071167 76.077003 196.174072 83.049957 1427.221924 84.081894 1309.418945 87.026611 93.06662 94.066238 130.146957 96.052872 89.133247 96.0802 139.279556 102.055801 666.255371 104.071075 6265.11377 104.079079 241.094055 105.064384 42.199543 112.075974 18218.650391 112.090057 72.252449 119.034927 906.763855 121.050781 444.77536 126.011749 383.12149 135.065247 58.599934 140.071213 560.160706 153.022964 5555.004883 158.081253 3075.808594 160.07457 72.547028 165.024078 338.903198 168.10022 190.080017 173.080887 324.880157 179.038467 74.293274 186.112793 17523.708984 186.127777 123.265839 187.105392 68.973221 187.40329 12.146636 207.070557 821.73645 235.06424 601.28833 END IONS BEGIN IONS TITLE=CCMSLIB00016264398 PEPMASS=360.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1 INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19) INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264398 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264398 SCANS=456 25.293068 11.0 43.018276 91.0 54.501308 11.0 55.962608 106.0 171.118317 103.0 360.111176 90.0 373.426514 11.0 639.390442 11.0 748.978271 11.0 1278.810181 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264399 PEPMASS=429.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=376640-41-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl INCHI=InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20) INCHIAUX=YDPRNGAPPNPYQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264399 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264399 SCANS=457 42.035652 1161.982544 44.052288 277.718292 56.050865 245.426071 58.066532 3154.883789 59.991344 130.778488 70.029549 115.060394 70.066376 3532.251221 70.077438 130.224823 70.996422 63.67778 82.066063 7766.211914 83.061806 164.939606 84.045479 121.144356 84.081673 552.615417 84.999062 439.540588 97.074295 124.721596 98.084412 2058.523926 101.017075 83.11747 101.107834 11548.303711 101.121552 98.760269 102.256424 40.939606 110.018738 114.04364 112.008698 409.476685 112.020363 116.150986 113.016998 1387.240601 113.031021 232.31192 114.024918 5394.717773 116.020866 222.094086 122.070282 85.060394 125.015182 2604.553955 125.026505 78.355736 125.070244 227.181183 127.011307 424.513702 127.087479 573.61792 128.039963 495.40097 128.999893 69.150986 138.027573 123.547043 139.018906 213.161118 140.004181 5572.541504 143.027786 158.62088 153.021286 587.151001 155.050278 240.419617 158.038361 910.690552 166.019424 108.550362 170.037567 227.412811 172.054398 92.775177 183.046387 3800.452148 185.036209 100.969803 188.977829 201.741486 197.061874 761.003113 208.054184 89.090591 237.021957 88.728226 239.096298 125.147667 240.104553 1099.524414 300.987457 734.677795 328.981995 4627.070312 330.978333 1051.422485 372.027679 116.138283 374.020355 118.201431 386.042145 290.751801 398.03894 97.476524 429.080933 3668.34375 431.077667 737.310852 END IONS BEGIN IONS TITLE=CCMSLIB00016264400 PEPMASS=362.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Semagacestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21 INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24) INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264400 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264400 SCANS=458 38.965378 42.638618 42.035984 322.219269 44.025002 27.029665 44.051304 4330.745605 55.055759 413.689026 73.065643 439.715912 91.05365 15.101406 116.105591 49.034077 117.069443 163.363541 130.065094 88.635147 131.073425 535.789246 141.072418 20.669458 144.080154 198.294357 144.101501 510.207611 146.077591 23.848791 146.085922 57.852009 146.096481 29781.111328 146.109985 296.708008 147.011902 14.104674 147.364777 19.549921 172.075104 161.226761 191.117538 1661.543457 214.083725 139.332153 227.118454 38.5853 245.129395 247.37265 262.157867 27.937366 263.157104 58.584911 END IONS BEGIN IONS TITLE=CCMSLIB00016264401 PEPMASS=384.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Semagacestat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21 INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24) INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264401 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264401 SCANS=459 146.096146 279.682068 194.081131 51.865208 212.09108 66.032555 213.100082 151.561371 284.137177 892.638489 302.148041 55.0942 384.189575 4830.313965 384.209229 73.722198 384.225952 56.163589 END IONS BEGIN IONS TITLE=CCMSLIB00016264403 PEPMASS=364.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(E)-2-(3-(Dimethylamino)propyl)-6-(4-methoxystyryl)phthalazin-1(2H)-one [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C=Cc2cc3c(cc2)c(=O)n(CCCN(C)C)nc3)cc1 INCHI=InChI=1S/C22H25N3O2/c1-24(2)13-4-14-25-22(26)21-12-9-18(15-19(21)16-23-25)6-5-17-7-10-20(27-3)11-8-17/h5-12,15-16H,4,13-14H2,1-3H3 INCHIAUX=HDFMVHGMQMBXPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264403 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264403 SCANS=461 58.066933 441.917511 86.09761 210.084015 121.063202 62.455177 165.067978 106.458656 177.062866 41.011673 179.081482 43.833931 191.0737 94.367599 192.083511 134.00824 194.065811 50.458797 202.065384 105.272461 203.073151 133.665588 207.080322 49.078732 208.088913 476.349457 220.078323 32.586868 221.082108 124.845467 221.803696 13.946871 222.102005 64.961563 232.074005 128.237762 234.090195 22.454451 236.083954 56.241959 248.070999 47.073986 249.080795 81.599731 262.0867 621.487 263.094604 2401.35791 264.111542 70.663063 276.092255 14.953024 278.104462 645.350708 278.117401 57.50729 291.095398 83.616081 291.113037 12809.416992 291.134125 25.225544 292.125336 124.189972 292.131317 22.554335 292.187897 15.709745 292.766327 40.536007 304.121124 750.000061 319.144318 21870.677734 319.166412 85.155991 319.844208 15.609025 320.996185 11.52382 321.499481 16.12504 364.204529 76.523773 365.207794 62.483852 END IONS BEGIN IONS TITLE=CCMSLIB00016264404 PEPMASS=442.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brivanib alaninate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3 INCHIAUX=LTEJRLHKIYCEOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264404 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264404 SCANS=462 59.050003 1717.54248 87.044472 4593.401367 148.054489 927.753357 END IONS BEGIN IONS TITLE=CCMSLIB00016264405 PEPMASS=357.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trans-Sulindac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1 INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23) INCHIAUX=MLKXDPUZXIRXEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264405 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264405 SCANS=463 135.028748 38.537769 159.061951 29.917856 161.077652 24.118143 173.074326 132.561996 233.075806 2163.114258 233.101639 22.455999 234.084534 669.574402 234.094543 21.384272 247.092743 484.385162 248.09996 1350.65332 264.035828 27.262222 265.050995 54.78001 280.070435 334.069366 280.079193 19.885649 281.077637 79.780876 282.045319 35.768421 282.051697 166.409775 283.067169 48.715351 293.095551 55.242165 295.09549 951.74823 296.105133 66.584633 297.075714 326.652344 298.07077 25.854414 314.10675 35.947903 340.082794 31.697327 340.092621 950.758484 342.072083 278.258118 357.096771 109.366051 END IONS BEGIN IONS TITLE=CCMSLIB00016264406 PEPMASS=326.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Motrazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCN1C(=O)CN=C(c2ccccc2)c2c1ccc([N+](=O)[O-])c2 INCHI=InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3 INCHIAUX=CWCAUFWLFIUQHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264406 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264406 SCANS=464 45.033802 1189.927612 89.038803 120.324356 91.054283 482.516968 116.051727 33.632759 117.058449 81.339188 118.066048 200.452148 143.059784 41.045311 153.07016 55.559116 164.064148 56.984066 165.069672 93.612732 180.080597 116.023422 192.080246 92.167435 193.088898 113.462547 203.073029 125.991501 208.090912 78.914772 208.101013 134.692245 209.080658 65.934189 218.086456 136.595184 219.087662 85.377327 220.098984 1107.521484 236.093109 373.707214 238.07457 135.590714 249.064545 205.537567 249.103485 164.457672 250.110779 2144.677979 265.087555 27.32192 266.091217 1605.001343 282.086914 2408.428467 283.079956 77.182556 283.093872 201.177078 296.102905 1558.155396 326.116821 165.244431 END IONS BEGIN IONS TITLE=CCMSLIB00016264407 PEPMASS=350.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cetiedil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCCN1CCCCCC1)C(c1cscc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2 INCHIAUX=MMNICIJVQJJHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264407 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264407 SCANS=465 39.022713 109.698074 41.038872 71.59227 44.049908 702.063232 44.979935 149.806274 45.033421 124.506523 53.038475 386.011261 55.054287 5094.06543 55.063095 43.995953 56.049385 331.401062 58.065243 873.634521 67.053886 152.959091 68.980339 79.91304 70.064163 47.277622 72.08078 1449.47168 73.028366 433.029144 74.059624 45.504421 79.021362 36.827721 79.054306 195.321274 81.069656 1039.661743 83.085297 1344.466064 91.054649 53.82391 93.069756 152.060989 95.085617 1260.797485 96.941772 15.914649 96.980377 91.893044 96.995415 19.418339 97.000618 61.238712 97.010658 57330.308594 97.022163 590.781921 97.167046 10.404577 97.297134 54.647335 97.303024 33.355438 97.585648 13.293803 97.615829 13.634595 97.763351 20.76782 97.854317 13.203814 97.898605 14.12843 97.914192 16.719379 98.288689 13.750145 98.779289 12.074862 99.00576 503.53833 99.027222 86.968613 99.146957 19.662447 100.112068 32.322548 110.988998 111.426727 111.025192 167.706772 117.070198 82.176254 123.997551 57.280464 125.00486 554.054321 126.127777 11070.732422 126.143173 24.188791 126.274376 19.396061 137.042801 52.893063 142.121658 259.557526 144.138321 1152.047363 145.10022 28.123484 155.016739 68.028526 168.024857 75.663521 169.032013 9194.101562 169.049637 25.987494 171.027191 132.682907 179.08905 5456.376953 179.099762 74.089928 181.084641 46.435932 251.095932 46.407684 251.109924 5774.150879 251.12587 15.791458 251.13269 71.18512 252.649796 11.507266 253.10318 96.109367 350.215149 4830.517578 350.229492 16.806993 351.204895 52.84042 351.223663 56.992393 END IONS BEGIN IONS TITLE=CCMSLIB00016264408 PEPMASS=465.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LM-1484 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc12 INCHI=InChI=1S/C28H24N4O3/c33-25-19-26(28-29-31-32-30-28)35-27-22(10-6-11-24(25)27)15-12-21-13-16-23(17-14-21)34-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-17,19H,4-5,9,18H2,(H,29,30,31,32) INCHIAUX=KBTDCXSSQDGWLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264408 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264408 SCANS=466 55.019493 133.784058 55.054245 194.864334 56.837009 46.740757 65.038551 259.83139 91.053871 14703.470703 105.069748 351.996552 121.029503 264.285706 127.052132 111.087753 129.071182 105.870087 148.0466 99.04158 152.05896 50.912819 155.049438 139.127029 178.074692 204.176666 181.062698 100.869514 183.044785 281.072906 193.099731 130.742477 202.077805 546.724365 206.071533 180.692856 209.06105 98.262695 221.094955 482.396637 231.08046 956.11731 237.05452 71.217667 248.08374 70.912247 249.09021 1139.067505 260.081787 173.828506 277.084778 307.420074 437.185944 588.437256 END IONS BEGIN IONS TITLE=CCMSLIB00016264410 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rimeporide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264410 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264410 SCANS=468 41.03941 76.551506 44.979176 239.821732 61.039001 333.125092 62.989422 1405.989868 65.038933 509.769989 66.046249 3133.353516 77.038109 524.088684 78.046112 1620.728271 85.010513 101.717781 89.03756 126.962608 91.053383 700.221252 93.032455 374.770477 94.041061 3184.574707 95.048531 3305.178223 95.871948 34.58984 96.062584 48.218014 103.054688 727.926636 104.061989 2958.492432 105.03196 269.467316 105.070923 110.654884 106.041031 1119.113159 107.04921 1378.318237 109.010384 1533.18457 109.016617 201.460953 117.057922 178.627228 120.053841 118.630661 120.057198 247.306564 121.011536 205.423096 121.029953 219.382065 122.035828 1194.942017 122.04554 78.513168 123.025185 83.718254 123.043648 5917.203125 123.053154 161.089127 132.056808 436.073822 134.035873 3625.780029 137.005188 393.486816 149.005798 954.55835 150.031357 84.115479 165.001846 130.474365 167.015961 173.498825 169.030518 126.396751 171.048401 77.102539 185.026855 370.142303 195.011124 88.256821 197.02562 160.885468 212.039673 89.974129 213.021652 15130.643555 214.052719 306.140411 247.008926 437.488434 275.003784 15148.109375 275.024323 177.819839 275.033966 35.76952 292.021606 116.357239 292.031128 1284.561401 END IONS BEGIN IONS TITLE=CCMSLIB00016264411 PEPMASS=377.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5T4CV1RG0H [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c1n(C)c1c2cc(O)cc1 INCHI=InChI=1S/C22H24N4O2/c1-13-15-7-8-23-20(22(28)24-9-10-25(2)3)17(15)12-18-16-11-14(27)5-6-19(16)26(4)21(13)18/h5-8,11-12,27H,9-10H2,1-4H3,(H,24,28) INCHIAUX=ZDUZYDDAHVZGCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264411 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264411 SCANS=469 42.034367 121.450218 44.050949 94.860947 45.033512 87.691383 56.048809 101.037888 58.065109 164.986908 70.065659 162.550278 72.080597 2711.456299 72.085487 56.173302 234.088379 40.865009 243.091064 28.940599 245.072174 148.420364 246.079712 890.119385 247.087204 39.667995 261.101868 7788.031738 261.113953 38.821056 264.122589 44.124931 273.091156 193.09433 276.126007 49.444721 279.111664 1070.495117 279.120209 69.958939 288.111908 1324.659424 289.096466 43.050007 303.112518 51.277115 317.114319 256.75116 331.129761 54.455921 332.119873 27.306641 332.127075 117.068459 332.138916 17748.744141 332.14978 65.29258 332.161804 102.311943 332.197662 36.336113 332.343231 11.247708 333.128448 96.768211 333.289978 16.406834 333.572845 18.888292 333.656342 15.429963 333.905151 18.352306 377.197205 117.396454 1060.91394 29.104748 END IONS BEGIN IONS TITLE=CCMSLIB00016264412 PEPMASS=266.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etilefrine pivalate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCC(O)c1cc(OC(=O)C(C)(C)C)ccc1 INCHI=InChI=1S/C15H23NO3/c1-5-16-10-13(17)11-7-6-8-12(9-11)19-14(18)15(2,3)4/h6-9,13,16-17H,5,10H2,1-4H3 INCHIAUX=DRMHNJGOEAYOIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264412 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264412 SCANS=470 37.008057 129.883179 39.023315 930.265503 41.038631 2436.528076 41.046429 105.071915 46.065514 137.57019 55.053841 155.916901 56.049847 406.170868 57.062725 39.317619 57.069752 23717.236328 57.078651 307.138306 58.064972 181.471436 65.038536 283.493683 77.038483 490.808868 79.053436 275.8797 81.069626 713.264771 91.054153 10025.488281 91.063606 96.876823 93.032921 91.175438 93.069809 254.691956 94.041306 182.14447 103.05439 489.195892 105.05883 53.135609 106.06459 399.597473 107.049522 833.742432 107.060318 12.377492 107.084656 73.242981 108.084076 73.032951 109.064583 2496.924561 117.057518 414.770691 118.038483 29.471552 118.049866 47.390759 118.064461 1065.711792 119.048531 1461.755981 119.057228 69.096527 121.064667 910.97937 122.075676 64.844505 134.059708 1768.245728 135.067337 3423.546387 135.081741 85.019051 136.066849 65.657272 147.079559 61.178707 164.107132 15740.94043 164.12175 153.218628 220.133789 58.86607 248.164627 10934.59668 248.177811 195.537735 END IONS BEGIN IONS TITLE=CCMSLIB00016264413 PEPMASS=541.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pilaralisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1 INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32) INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264413 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264413 SCANS=471 32.21283 11.517578 35.686058 25.650898 38.406067 12.857965 39.022701 49.074505 41.038895 71.85157 42.033726 111.673225 43.042095 198.572067 58.054771 42.108784 58.065033 13512.249023 58.07336 210.335846 58.533566 12.030418 59.063358 96.857887 92.04953 117.942947 133.065689 18.780912 133.07663 24.650379 137.135483 12.824548 144.055267 14.755234 161.070541 55.16906 176.094131 16.075436 208.036407 15.979432 221.083481 63.393578 222.087677 59.689438 234.086502 19.895035 234.090652 31.075733 236.100632 26.712168 249.078476 240.63028 250.075745 18.563936 250.086258 102.214653 263.093292 85.706459 264.100769 4136.306152 264.11264 30.917326 264.126007 20.144466 265.087646 21.808908 265.096893 168.376846 265.108398 10700.480469 265.116943 95.502106 265.122437 28.3829 265.128235 18.500902 265.134338 15.059522 265.138489 22.08614 265.466919 13.562086 265.576965 13.251344 265.99295 12.483533 266.118988 16.222601 267.107483 11.261876 267.120697 27.219852 299.06958 95.608185 300.06897 37.188271 300.077393 2180.50415 300.092133 22.315735 300.100861 14.284948 301.068268 36.369606 301.074402 16.305471 301.089325 30.267675 302.067993 70.554993 302.081604 16.623798 375.097046 10.411745 392.127686 100.440544 392.143036 17.311728 432.162323 25.711073 433.164368 13.373471 456.089325 3450.86792 456.107697 47.25317 458.022552 11.191668 458.06662 28.115435 458.095886 21.965899 460.077179 36.744774 484.085754 29.955378 486.080261 24.967976 496.120331 107.93 496.125732 12.465236 498.105347 24.545679 524.118713 52.036777 526.116333 18.237638 541.14386 216.802704 543.155823 19.02483 END IONS BEGIN IONS TITLE=CCMSLIB00016264414 PEPMASS=535.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Daglutril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1 INCHI=InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35) INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264414 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264414 SCANS=472 55.054298 165.47467 67.054367 776.107422 69.070526 334.691376 79.054169 852.780518 81.069817 3412.095459 83.086121 308.84848 91.054115 3854.009521 93.069435 487.891235 95.085388 6970.483887 105.070229 694.629456 115.054016 280.696716 117.069618 15628.389648 117.08223 187.056274 118.064888 513.879822 121.101517 892.955933 123.079483 950.757324 128.063477 92.72702 129.07016 1137.721191 130.058792 88.673546 131.072678 1247.375732 131.08493 2537.639893 131.097916 160.563797 135.080688 204.0 143.085983 1250.491211 144.080917 3234.494141 144.913437 24.744843 145.06456 540.472351 159.08223 227.576004 162.091064 396.893555 164.071518 204.932007 172.076843 151.142593 181.104675 122.266876 183.116943 61.0 190.086319 6592.362305 199.149673 1056.310791 209.129395 312.958405 217.096008 93.744843 227.142822 7216.676758 228.033112 17.691368 235.107727 1526.635254 255.13765 193.035645 273.183868 1169.520996 387.241821 85.810036 415.23584 735.371521 443.234314 509.4953 461.24411 881.33667 471.227234 325.379303 489.239349 491.363647 1129.620728 10.427299 END IONS BEGIN IONS TITLE=CCMSLIB00016264415 PEPMASS=557.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Daglutril [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1 INCHI=InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35) INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264415 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264415 SCANS=473 95.084961 208.638229 117.069313 186.500275 341.169678 163.521515 529.231445 237.97876 557.24292 156.712296 557.262451 10436.167969 559.922668 43.09584 END IONS BEGIN IONS TITLE=CCMSLIB00016264416 PEPMASS=541.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ciclesonide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3 INCHIAUX=LUKZNWIVRBCLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264416 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264416 SCANS=474 41.038834 468.269775 43.054562 1536.600952 45.033504 1026.051147 55.054047 233.737564 67.053581 127.087471 69.032944 60.445576 71.049263 793.351257 77.03746 190.226944 81.070786 81.801811 83.084312 551.109436 85.067253 56.847881 89.059448 1079.460449 89.066582 87.658264 91.054138 178.635025 93.06945 224.633713 95.085503 1298.631592 97.101891 53.728352 99.04483 62.485767 105.06942 302.820709 107.086357 98.762199 109.065453 135.909836 111.041954 81.498795 117.068535 152.293869 119.084526 234.428711 121.064957 1196.921631 133.085083 171.382233 135.080063 606.624207 137.061264 61.666115 143.083908 118.859398 145.066223 196.23111 147.080414 1932.44812 147.092987 161.5383 149.059494 147.838333 159.081299 301.015472 161.097015 206.478882 171.080475 599.779785 173.096359 952.731384 177.111618 38.65234 185.095444 143.262741 199.1138 106.197021 211.112259 326.729736 222.101898 93.807297 225.127167 1178.296997 237.12709 286.863098 239.143982 135.000107 248.121719 63.633598 251.144821 92.58252 261.12915 89.893524 263.145111 225.773697 265.158478 282.980042 272.121796 168.635849 277.153503 274.441406 277.160034 506.601715 279.141388 116.226204 281.154175 299.001709 287.143921 389.143158 290.130432 77.115669 295.169098 313.695496 305.154633 502.679321 323.165222 617.797119 323.173828 65.876442 523.306885 250.837006 END IONS BEGIN IONS TITLE=CCMSLIB00016264417 PEPMASS=540.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nintedanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2 INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3 INCHIAUX=CPMDPSXJELVGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264417 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264417 SCANS=475 70.06514 1348.559692 98.082436 107.82386 113.107613 587.399841 END IONS BEGIN IONS TITLE=CCMSLIB00016264418 PEPMASS=371.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-75440 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCc1c2[nH]c3ccccc3c2ccc1OCCCNCc1ccccc1 INCHI=InChI=1S/C25H26N2O/c1-2-9-22-24(28-17-8-16-26-18-19-10-4-3-5-11-19)15-14-21-20-12-6-7-13-23(20)27-25(21)22/h2-7,10-15,26-27H,1,8-9,16-18H2 INCHIAUX=UPGXTVJBIFAVHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264418 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264418 SCANS=476 26.982286 22.960197 39.018456 57.809982 39.023205 82.733047 43.041424 34.962826 56.049606 85.700249 57.056839 51.395947 58.065132 2531.394287 58.075603 26.015173 65.038803 1156.030273 70.065468 31.688557 79.05368 170.019073 90.278542 10.685006 90.983414 39.759789 91.018959 11.301028 91.032227 31.817806 91.054085 42559.507812 91.065475 297.009674 91.331017 13.030019 91.336967 19.028427 91.343361 15.20828 91.421097 13.602225 91.60614 10.367265 91.729362 12.368432 91.742538 10.363689 91.768745 10.361071 91.786682 13.082717 91.843742 18.331589 92.074455 79.564018 92.206268 15.502484 92.913506 14.290719 105.068848 18.438292 106.065308 752.112915 117.070251 33.361362 120.081383 370.751526 129.072113 24.517328 131.084488 119.037575 146.094818 73.265846 148.112213 1695.216309 148.130295 31.120108 154.065643 75.887321 167.072006 267.981415 168.086731 20.577814 180.0802 154.176819 182.058212 17.532736 183.067535 364.826721 194.096832 64.119682 195.067261 157.677811 195.072021 72.644814 195.102554 71.417564 196.075241 370.558685 197.08194 29.772976 204.076462 37.311188 206.096558 64.743225 208.075546 449.241486 208.106827 25.399292 210.093048 17.981308 220.073837 88.910568 221.081924 41.260929 222.091415 415.674103 222.105362 20.315659 223.099655 6624.867188 225.106888 11.258348 225.124176 15.067617 234.093323 16.605968 235.09903 113.416298 235.123718 46.131313 236.098984 29.751299 236.105728 375.116394 246.123474 27.792049 248.105759 31.647739 251.117279 52.353039 262.120148 173.365173 263.130188 1048.935181 263.140991 23.727297 264.129242 108.512032 273.110992 119.414558 273.115082 1213.095825 273.348419 22.623573 274.125214 41.647717 276.13559 41.391258 277.147339 28.865223 280.157928 183.680206 284.107239 30.267164 285.117371 96.60627 286.120392 50.909157 312.140442 57.59272 313.146667 1058.572876 316.170959 22.366011 326.151489 27.012186 327.161957 30.787897 330.16925 104.452034 330.176147 23.303995 354.190552 33.974033 371.211914 318.208771 END IONS BEGIN IONS TITLE=CCMSLIB00016264419 PEPMASS=403.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clocinizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(C(c2ccccc2)N2CCN(CC=Cc3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2 INCHIAUX=ZSQANMZWGKYDER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264419 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264419 SCANS=477 115.053795 607.615845 117.070091 2431.73584 165.069901 20759.486328 165.085327 78.496048 166.077423 47417.890625 166.092606 412.62619 166.100067 89.358932 166.110703 72.419487 166.151794 66.216705 166.711838 25.790257 166.751587 29.838978 167.276474 25.832016 183.080124 946.156311 193.07663 637.547058 199.032272 169.587479 200.735962 67.034798 201.046783 51282.496094 201.063736 357.24115 201.139832 62.670994 201.650696 26.237585 203.043594 8484.263672 204.808105 44.174942 END IONS BEGIN IONS TITLE=CCMSLIB00016264420 PEPMASS=516.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taranabant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1 INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35) INCHIAUX=QLYKJCMUNUWAGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264420 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264420 SCANS=478 39.023849 252.340195 41.038509 426.588196 58.065147 4789.977051 58.075684 59.793121 59.049221 88.958076 69.033432 2663.972168 69.496521 37.698971 86.060059 9563.883789 103.053947 673.446533 116.049095 862.787598 125.01532 27765.125 125.030029 240.916153 127.01284 4034.484131 130.064957 10191.803711 139.03096 1372.318481 141.030365 120.837807 146.022202 370.336731 157.082184 65.607574 164.031311 7077.478516 190.064926 177.005524 204.063339 1815.421143 210.068604 236.439865 226.041626 875.707031 232.057953 609.859924 268.087402 185.638474 270.085876 62.13884 325.147461 3620.287598 327.420532 32.219933 353.12915 121.750618 353.141541 8167.064941 END IONS BEGIN IONS TITLE=CCMSLIB00016264421 PEPMASS=574.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talotrexin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)nc2c(N)n1 INCHI=InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36) INCHIAUX=NYQPLPNEESYGNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264421 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264421 SCANS=479 70.065193 168.035355 92.04966 35.481342 116.071587 138.769913 120.044403 3500.177002 120.055786 53.112965 120.060287 26.617994 121.040459 52.37252 133.052811 45.080814 149.023422 65.703217 175.072876 3229.281494 175.087784 38.664093 176.068176 51.121899 294.109863 7346.538086 294.127625 30.252041 294.136444 41.626663 296.111053 24.099075 312.119934 315.488739 408.191437 91.716713 426.199341 171.94165 426.211243 72.429916 END IONS BEGIN IONS TITLE=CCMSLIB00016264422 PEPMASS=310.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bazinaprine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21) INCHIAUX=KRNDIPHOJLIHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264422 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264422 SCANS=480 41.038921 149.788788 42.034401 855.756226 44.050163 174.592575 45.034817 57.049694 50.015602 76.835602 51.022984 102.365273 56.049114 165.82962 58.064919 339.630066 64.01841 155.0504 66.034119 222.368256 68.050056 177.297684 69.034386 57.608788 70.065414 2879.160645 72.080772 43.070305 77.038673 3609.536377 78.031998 69.054054 79.028862 289.682068 84.080627 1275.564819 86.095894 368.200989 88.074257 79.708893 91.028976 2771.534424 91.042213 76.20903 91.054276 178.71579 93.04435 1914.797852 93.057236 137.286697 95.050217 279.740509 100.075783 242.640335 103.053673 191.777863 104.024399 194.264297 104.048485 614.755554 112.074554 77.650635 114.091354 6425.553223 114.104179 22.370697 115.054909 370.454102 116.049812 68.096359 118.065613 127.908447 119.061249 59.871784 120.055252 1226.165405 120.081879 138.781662 121.040222 105.457092 127.055405 112.218422 128.049606 168.43013 129.054962 187.694748 130.065979 96.096909 133.063644 50.304424 140.049576 776.22406 140.059402 78.043114 141.069733 136.161179 142.057175 58.018017 142.064529 446.879547 145.061401 49.176277 153.044266 158.332993 155.05957 416.759308 156.055984 83.498726 167.059509 365.978851 167.076355 137.12381 168.069504 115.221832 169.075699 434.421753 179.056625 147.200333 180.055954 261.825562 182.073471 84.022011 194.07132 328.529114 196.074783 63.23061 196.085449 1191.311523 197.094086 82.462738 198.101212 210.430252 208.07225 103.018616 223.097839 26313.744141 223.114868 76.341621 223.48645 37.593838 224.115036 51.204445 END IONS BEGIN IONS TITLE=CCMSLIB00016264423 PEPMASS=459.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-445167 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1 INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22) INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264423 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264423 SCANS=481 203.062561 70.721008 216.072281 292.031281 230.090469 357.818848 246.082596 205.842453 246.09024 74.116943 304.124756 596.018372 400.082794 77.847343 459.262909 31.927572 END IONS BEGIN IONS TITLE=CCMSLIB00016264424 PEPMASS=437.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-445167 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1 INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22) INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264424 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264424 SCANS=482 58.040623 39.569538 66.03347 377.799683 67.043159 78.259254 72.057175 141.818832 75.044022 69.066803 76.050301 1696.858398 77.071175 70.933548 80.049065 729.868042 82.065216 3867.371338 83.066444 39.242573 85.052299 492.370331 86.035133 120.048225 88.038673 113.889389 91.054237 2221.145264 91.066116 43.949245 92.049889 75.655556 93.0448 1531.779907 95.059525 31.578625 102.066032 177.722351 107.060265 9442.106445 107.06955 41.802391 107.07325 80.588921 108.043922 320.071198 108.055656 76.504021 108.082062 164.299225 109.052757 2283.45752 109.064903 174.581024 109.075935 299.140167 111.026131 351.048553 119.059746 330.608002 119.092575 1563.598633 123.055077 3231.769287 125.070145 620.232727 135.055008 549.75238 136.063065 10915.264648 136.075317 49.231674 136.182922 11.722975 137.059021 256.478119 137.078018 58.771278 139.020859 3151.829102 141.01593 70.76178 145.076218 83.751411 155.016144 547.51062 163.052261 225.632721 164.057739 9917.689453 164.082962 151.980576 165.075668 103.487396 189.091721 76.680046 199.122696 152.205658 206.091812 253.657043 207.099792 4436.961914 208.093399 55.976879 208.108063 9347.396484 209.119614 58.602219 223.095642 252.002518 263.085785 1852.506958 264.093994 213.455536 282.143402 465.783081 291.079987 2199.456787 292.087738 50.606266 319.06012 56.289436 319.074738 31599.019531 319.095184 239.582047 319.10144 41.255444 320.104645 57.32653 320.426208 35.640869 321.074341 603.07843 437.151093 104.838089 437.163239 93.969879 438.1633 30.067457 END IONS BEGIN IONS TITLE=CCMSLIB00016264425 PEPMASS=403.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6796789 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(C(=O)N=C(N)N)cc2c(C(F)(F)F)ccc(OS(=O)(=O)O)c21 INCHI=InChI=1S/C12H11F3N4O5S/c1-19-7(10(20)18-11(16)17)4-5-6(12(13,14)15)2-3-8(9(5)19)24-25(21,22)23/h2-4H,1H3,(H,21,22,23)(H4,16,17,18,20) INCHIAUX=WERFFOOSVPOZKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264425 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264425 SCANS=483 86.034142 318.974762 222.035583 386.507385 264.026031 79.473976 281.085114 376.496368 303.066711 468.466064 END IONS BEGIN IONS TITLE=CCMSLIB00016264426 PEPMASS=381.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6796789 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(C(=O)N=C(N)N)cc2c(C(F)(F)F)ccc(OS(=O)(=O)O)c21 INCHI=InChI=1S/C12H11F3N4O5S/c1-19-7(10(20)18-11(16)17)4-5-6(12(13,14)15)2-3-8(9(5)19)24-25(21,22)23/h2-4H,1H3,(H,21,22,23)(H4,16,17,18,20) INCHIAUX=WERFFOOSVPOZKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264426 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264426 SCANS=484 43.031345 91.315872 60.055897 673.072693 69.008438 592.70575 86.034882 5422.94043 87.227989 30.169237 117.057259 179.39212 145.050827 193.43515 147.067871 30.532557 166.046173 107.605835 173.020844 2545.706543 173.028732 45.394516 185.045502 1186.109619 186.058777 61.436924 187.47464 15.001563 213.031876 74.716606 213.041458 491.410858 214.046738 732.83905 216.062439 317.951324 241.034454 913.152588 242.042068 10928.005859 242.063202 91.692741 242.074387 29.397688 242.944855 13.034983 272.087799 19.381599 273.094147 62.068142 283.057281 366.537506 299.070404 40.731709 300.083466 536.044922 300.090729 28.384558 301.090088 768.764282 321.998688 2328.783936 END IONS BEGIN IONS TITLE=CCMSLIB00016264427 PEPMASS=375.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indopanolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1 INCHI=InChI=1S/C20H23ClN2O3/c1-14-20(21)19-17(23-14)8-5-9-18(19)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,15,22-24H,10-13H2,1H3 INCHIAUX=KTODVGFADXOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264427 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264427 SCANS=485 41.038601 126.498802 42.034096 182.650421 44.049717 454.080444 55.053925 209.864197 56.049488 3586.721924 57.057388 498.235474 65.039459 41.61602 68.049622 533.612122 70.065613 371.926147 72.080612 91.898048 74.060165 223.365997 77.032776 25.313721 77.038574 1111.984497 80.0485 102.988892 82.064903 795.917847 82.074142 47.574638 84.081055 723.031128 91.054115 1090.305176 93.07016 749.726868 95.048485 57.966042 100.075783 2339.290283 102.090813 38.940285 103.054558 417.973785 105.068947 237.497208 107.048607 96.942116 117.057312 51.065853 119.048401 53.140621 120.057083 205.035187 121.064461 1643.505249 121.072464 55.067764 129.069244 53.646667 130.065018 109.981102 131.072861 882.247192 133.065933 303.907928 144.080307 60.71418 146.059967 294.320374 150.091156 2577.018311 150.105331 24.63648 157.089111 530.057617 158.058075 33.750008 159.068344 54.655281 164.025024 211.260574 166.041565 140.167221 172.073578 87.805817 174.091003 77.527023 176.106628 1563.452271 178.041458 161.147705 178.124542 91.797913 180.021729 310.642426 181.028305 382.986115 184.071854 181.825989 184.076248 330.055756 185.078171 84.140289 185.084625 1037.288208 185.09877 33.153801 192.057785 139.402115 194.036499 1007.497192 194.117798 2764.974609 194.127258 123.734787 196.032532 52.67622 208.052078 38.659695 220.052414 1636.27356 222.047318 198.03624 222.065506 49.638222 281.105225 120.691299 357.168732 10.675264 375.147186 367.255066 377.139587 64.782867 END IONS BEGIN IONS TITLE=CCMSLIB00016264428 PEPMASS=421.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Moveltipril [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25) INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264428 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264428 SCANS=486 143.013977 65.615669 184.098251 69.098083 204.100189 163.764542 206.079712 303.983002 238.087997 53.668961 240.066193 1407.843384 324.123871 1632.841187 394.191772 50.251732 421.177246 2576.60376 421.204559 71.466972 END IONS BEGIN IONS TITLE=CCMSLIB00016264429 PEPMASS=399.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Moveltipril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25) INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264429 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264429 SCANS=487 44.049816 2140.486084 55.054607 461.47876 83.085503 4389.893555 111.081078 802.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016264430 PEPMASS=423.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL182852 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1 INCHI=InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31) INCHIAUX=KJEZELOIMUVVFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264430 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264430 SCANS=488 46.065128 1324.974609 86.060013 489.231293 101.070045 162.161926 103.055008 318.671844 103.086533 6162.938477 105.069946 897.381348 129.067337 770.661621 132.046478 701.166565 132.056992 974.204834 146.061386 170.01918 146.097778 431.592377 172.077057 39.318195 174.057129 536.136108 174.093826 271.657013 236.111115 128.376083 251.162689 70.281578 278.154053 3144.804932 295.180573 507.239166 321.160004 3473.344482 END IONS BEGIN IONS TITLE=CCMSLIB00016264431 PEPMASS=528.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doramapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264431 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264431 SCANS=489 57.070438 200.185455 100.07592 119.784149 114.091156 508.84433 120.081268 83.372635 145.074753 21.2659 147.092346 155.693466 174.101517 425.434418 174.109039 41.722382 186.091568 62.081875 188.111572 21.071842 200.080872 161.375839 230.165573 963.339783 256.144806 1560.875977 256.15741 56.466263 273.161163 78.095375 299.142426 78.570068 528.298218 140.763458 528.301331 60.183182 END IONS BEGIN IONS TITLE=CCMSLIB00016264432 PEPMASS=313.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=praziquantel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264432 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264432 SCANS=491 55.05455 980.962341 72.044655 143.601257 83.085167 611.183167 129.072144 49.934498 132.081116 187.636627 144.07872 67.033691 146.096191 53.125458 174.091751 258.662933 203.118973 526.382874 END IONS BEGIN IONS TITLE=CCMSLIB00016264433 PEPMASS=335.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=praziquantel [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264433 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264433 SCANS=492 54.013992 11.0 58.893635 20.0 63.653027 11.0 72.989388 11.0 88.052841 11.0 105.087982 11.0 109.848495 11.0 201.045395 100.0 387.579163 11.0 401.366394 11.0 589.33844 11.0 665.206787 11.0 1019.431091 11.0 1034.490234 11.0 1149.482666 11.0 1195.233643 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264434 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RMI 10874 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOc1cc2c(cc1)c(=O)c1c(cc(OCCN(C)C)cc1)o2 INCHI=InChI=1S/C21H26N2O4/c1-22(2)9-11-25-15-5-7-17-19(13-15)27-20-14-16(26-12-10-23(3)4)6-8-18(20)21(17)24/h5-8,13-14H,9-12H2,1-4H3 INCHIAUX=ZPLWAZDWGJOBJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264434 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264434 SCANS=493 42.034412 391.490265 44.049622 377.87616 56.050373 247.564941 70.065613 627.953552 72.081108 4464.445801 371.200256 43.47039 END IONS BEGIN IONS TITLE=CCMSLIB00016264435 PEPMASS=286.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mepyramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3 INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264435 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264435 SCANS=494 51.02372 744.053711 53.039967 160.890289 55.113503 19.690634 65.039337 574.071167 72.080643 816.562744 77.038872 11358.228516 77.049202 127.254684 78.032959 218.26442 91.046371 76.795158 91.054184 8942.697266 91.066528 90.696129 93.07 563.902344 95.049316 540.228455 95.054947 26.704048 103.054848 412.008453 104.056084 85.115318 105.032448 88.183899 105.044601 75.537918 106.041489 2415.364258 119.060875 291.51651 121.029549 100.858696 121.03743 132.716812 121.045609 110.968407 121.065033 112423.484375 121.078346 2265.402344 121.085976 23.188932 121.383911 111.372856 121.389946 78.63398 121.687027 16.748791 121.717552 33.416698 121.802589 46.486012 121.841324 14.939731 121.887489 13.336226 121.906021 20.78182 121.92775 38.226585 121.947151 37.114601 121.99041 18.322327 122.050537 53.75222 122.509041 14.861222 123.179169 10.558921 241.134064 1271.234863 END IONS BEGIN IONS TITLE=CCMSLIB00016264436 PEPMASS=388.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tegoprazan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1 INCHI=InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24) INCHIAUX=CLIQCDHNPDMGSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264436 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264436 SCANS=495 30.088322 10.383045 56.014114 191.285782 72.044594 3818.085205 119.059425 106.0 121.04554 183.064362 130.05278 93.956055 141.051468 306.155396 148.064056 348.981049 157.041122 199.731506 169.047379 196.766083 175.049973 547.453857 177.068481 126.593422 220.108276 8951.849609 323.078766 202.775467 323.088379 74.23391 369.146912 189.566956 END IONS BEGIN IONS TITLE=CCMSLIB00016264437 PEPMASS=442.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NIP-142 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(=O)Nc2c([N+](=O)[O-])cc3OC(C)(C)C(O)C(NC4CC4)c3c2)cc1 INCHI=InChI=1S/C23H27N3O6/c1-23(2)22(28)21(24-14-6-7-14)16-11-17(18(26(29)30)12-19(16)32-23)25-20(27)10-13-4-8-15(31-3)9-5-13/h4-5,8-9,11-12,14,21-22,24,28H,6-7,10H2,1-3H3,(H,25,27) INCHIAUX=HWADWMAQVCHLHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264437 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264437 SCANS=496 39.024971 103.666176 41.039223 155.865921 43.019054 384.255341 58.065388 2075.980957 58.075249 115.085098 59.049557 389.71463 67.018089 147.966232 69.033745 109.727921 77.038109 450.368073 78.047203 171.819931 92.048981 68.730606 94.065285 240.062576 104.050247 51.249897 106.04303 85.054115 108.056961 1586.682983 117.057587 55.528412 118.064995 307.981323 120.078796 74.555962 121.038979 40.058537 121.06485 22900.419922 121.078117 262.162079 131.050537 46.539845 133.049622 85.092117 134.05835 80.1772 147.031326 92.422295 147.066788 117.284065 159.05014 97.413979 161.046585 277.853973 161.070251 91.222809 174.02037 73.727798 176.034348 68.677719 177.06543 114.924896 185.084961 53.102737 188.031113 171.487045 188.070923 268.67157 188.079544 89.944557 191.094543 52.500473 195.075699 398.476532 199.063889 246.26207 201.068069 87.517845 202.049438 28.551264 202.084564 141.402527 214.086594 1494.830322 219.074829 899.941467 220.087082 80.236908 231.088959 286.413513 237.08667 794.152283 255.088348 342.543182 268.097473 69.939392 269.105194 1326.392822 271.090271 47.403591 285.093658 76.976204 294.110168 496.185059 294.119019 51.74548 296.084351 37.517822 296.091949 465.976318 296.128021 860.514832 304.134857 44.934109 306.113647 252.383057 307.121765 57.411407 308.127167 413.933044 310.143738 141.327072 321.136627 242.827911 322.12915 82.541138 322.143707 11010.358398 322.164795 30.348885 324.121338 205.643341 324.129028 152.119415 339.146729 2476.669678 340.156799 82.398499 END IONS BEGIN IONS TITLE=CCMSLIB00016264438 PEPMASS=323.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mequitazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2 INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264438 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264438 SCANS=497 38.012512 32.489944 39.024334 97.675919 41.038784 39.104568 43.042553 98.251266 53.039783 48.206959 54.046577 104.943115 55.05439 417.4104 56.0499 976.348267 56.059921 11.58933 58.064274 61.5527 67.042236 226.344467 67.054367 168.266891 68.049652 5949.324219 68.059807 227.500183 69.05793 568.203613 69.069283 69.149788 70.065269 3545.407959 77.038048 83.202545 79.054207 566.567871 80.0494 612.689331 81.069336 207.744995 81.634605 10.637148 82.065262 8216.992188 82.074066 77.690895 82.078117 55.60313 83.083405 118.546417 84.082008 313.447571 92.545403 13.411901 93.069885 35.085941 94.064888 144.424408 96.080719 4544.318848 96.093628 142.645905 98.089378 23.168037 98.096786 1786.807861 110.09655 2111.493896 112.112221 71.191467 124.11203 2613.230957 124.12545 54.903149 131.525635 11.853669 166.063065 52.072056 167.071625 120.775116 178.063522 131.940231 180.074997 38.107944 180.08075 2157.698975 185.04248 24.875973 196.074203 13.942519 198.034561 54.376205 199.044449 713.089661 204.085419 50.694489 212.052414 4099.130859 212.06044 137.481842 213.066269 20.871557 213.276367 11.146469 214.068665 43.355682 224.052032 103.363731 224.057144 52.705261 226.067932 94.5149 236.052872 65.106689 236.056747 119.648224 237.059647 947.61792 237.070068 48.638363 250.068466 145.385239 278.097534 132.744949 294.133759 118.376297 306.133087 218.208099 323.147003 81.179771 323.157684 8775.416016 323.168884 209.41362 323.183594 43.307133 323.201233 17.299002 323.307526 36.753483 324.148956 60.541843 END IONS BEGIN IONS TITLE=CCMSLIB00016264439 PEPMASS=368.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BF-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc2c(cc1)C(=C1CCN(C)CC1)c1c(OC)cccc1S2 INCHI=InChI=1S/C22H25NO2S/c1-4-25-16-8-9-17-20(14-16)26-19-7-5-6-18(24-3)22(19)21(17)15-10-12-23(2)13-11-15/h5-9,14H,4,10-13H2,1-3H3 INCHIAUX=ANZVBVKYXOGOQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264439 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264439 SCANS=498 42.034691 248.74881 44.050053 1103.668335 44.864162 12.138302 49.872459 13.47509 55.041882 79.564812 58.065907 33.64822 68.049507 117.43132 70.06543 766.183105 81.056572 178.501694 82.065468 1917.71106 82.070831 49.741207 88.075943 95.739037 91.053108 21.595181 94.065689 245.222595 95.904015 13.949764 96.080879 4709.395508 96.092102 24.983034 97.08313 54.227116 99.182915 20.890352 105.06897 62.01115 107.048912 108.19574 128.060974 48.854576 131.047623 30.538652 132.057022 72.491302 135.080261 71.098106 145.064575 51.691956 147.027374 57.228188 161.095566 38.491341 162.014969 27.733698 163.020111 99.998589 193.673508 13.381845 200.028625 42.761757 203.050568 40.483356 215.051361 18.086134 228.02388 624.942627 232.087524 34.577484 243.04776 2363.805664 243.065414 112.628387 256.056763 66.743858 264.116882 77.104172 266.076263 94.473869 267.046967 108.203323 269.06366 197.641403 271.078552 7299.169922 271.099304 68.575172 271.110962 11.5683 271.137421 10.549911 281.065613 39.953209 282.071106 58.828266 292.146332 69.951996 296.081635 44.007107 297.094086 42.229744 297.100647 59.273823 311.111145 36.841331 323.108917 22.496634 325.126099 453.497742 325.138123 21.303728 368.157104 52.956261 368.168457 1293.898071 368.194031 14.436615 369.163208 92.741333 369.167603 42.525806 370.15683 11.479401 END IONS BEGIN IONS TITLE=CCMSLIB00016264440 PEPMASS=415.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Schisandrin [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2c(c1)CC(C)C(C)(O)Cc1cc(OC)c(OC)c(OC)c1-2 INCHI=InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 INCHIAUX=YEFOAORQXAOVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264440 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264440 SCANS=499 43.018627 34.735558 69.069237 78.105713 129.054489 56.868225 187.07814 25.391346 217.083817 15.253819 243.097092 30.239052 301.108948 21.162872 313.105621 23.579 315.120636 124.863701 316.096405 119.994247 322.155518 48.923592 328.131165 211.475342 330.105225 48.961243 331.118042 298.548676 338.14859 168.438049 339.120789 31.398806 341.173492 142.052551 342.146393 252.937363 343.119019 35.266567 343.12442 56.912285 344.126953 195.045258 345.136505 82.473572 346.14212 538.418701 346.158417 53.72765 352.170532 40.538296 353.138336 103.107544 353.165955 48.837891 353.176849 285.173035 358.136414 60.933697 358.142456 131.318481 360.155945 67.099045 369.157257 32.469818 369.171295 765.82666 372.155579 33.147278 383.18512 52.70911 384.193512 807.00293 385.157837 56.00695 385.171722 43.713783 400.186401 56.932899 415.211731 128.092972 END IONS BEGIN IONS TITLE=CCMSLIB00016264441 PEPMASS=379.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Venritidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1 INCHI=InChI=1S/C18H26N4O3S/c1-19-16(9-22(23)24)20-4-5-26-10-13-3-2-12(25-13)8-21-18-11-6-14-15(7-11)17(14)18/h2-3,9,11,14-15,17-21H,4-8,10H2,1H3 INCHIAUX=NIEBFIZWKXFMDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264441 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264441 SCANS=500 43.016769 112.883774 44.049831 350.221375 55.041645 675.079834 61.010357 510.16983 68.049095 173.813568 71.060226 1232.400879 77.038673 1022.831909 80.050613 50.149139 81.033272 6518.817383 81.044556 28.823477 81.071014 110.120598 82.06517 87.82785 83.060112 635.311401 84.068199 1836.454346 86.006577 334.509766 88.020851 464.880127 91.054138 1397.237427 93.069832 1798.792358 94.041451 410.834259 95.049103 896.422668 95.058281 103.348679 97.01088 296.588715 97.075775 8718.220703 101.028473 454.315765 102.023857 646.744141 102.036957 17426.539062 102.36795 17.116224 103.044426 58.070202 104.322929 41.097584 106.040207 134.506561 106.06414 361.142456 107.049156 2663.827393 108.080826 123.972618 109.029106 291.305847 109.074326 224.990097 110.060677 589.993286 110.072159 127.460533 115.033043 455.053589 117.048523 708.953674 120.080917 609.792603 121.075348 1127.089966 123.090935 155.408966 124.075508 1622.619873 125.00531 16172.141602 126.05513 116.739006 127.000366 378.410004 127.020782 73.064667 129.047989 803.953674 130.055801 14774.999023 132.044724 847.772278 132.052444 337.701721 132.079361 211.882614 133.076782 221.599762 135.091278 1814.401733 135.097153 130.632675 136.076263 172.608505 138.042389 53.545002 144.076477 636.047302 145.041901 194.724731 145.054947 11.711622 147.020447 69.078941 147.06665 247.456161 148.075134 2105.832031 153.037048 543.553772 153.048233 232.101959 160.076096 254.813568 163.087051 694.204224 165.102234 1937.296509 167.062454 361.249939 170.061737 573.590515 174.12793 215.013107 176.049133 9417.482422 177.102417 1679.567871 178.029678 173.431992 178.04425 160.740173 181.079819 1065.331543 191.117981 3131.801514 192.048096 488.381805 193.055008 865.08197 202.122864 710.113892 223.091415 152.259827 224.097595 2163.366943 END IONS BEGIN IONS TITLE=CCMSLIB00016264442 PEPMASS=391.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Efletirizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H24F2N2O3/c22-18-5-1-16(2-6-18)21(17-3-7-19(23)8-4-17)25-11-9-24(10-12-25)13-14-28-15-20(26)27/h1-8,21H,9-15H2,(H,26,27) INCHIAUX=BAWMMJAUVBLLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264442 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264442 SCANS=501 70.065331 74.806534 84.068008 256.211975 84.142944 28.480541 99.090256 26.525333 170.052032 78.563034 177.048904 69.19635 183.060608 14390.588867 183.069565 117.270653 183.077377 90.808365 187.10614 233.578079 188.043518 277.641357 201.050781 2234.801758 202.050339 33.05637 202.996246 20.356092 203.067032 65581.71875 203.084595 726.396729 203.182144 50.035419 203.202545 23.431973 203.272064 26.158333 203.2966 18.701584 203.487305 23.762232 203.814545 41.033508 203.976715 16.528585 204.138565 33.641998 204.337631 19.911884 204.57312 12.06916 204.597382 14.814516 204.621582 15.181382 204.700912 13.052422 204.740341 26.952511 205.914154 12.639258 316.127289 49.732395 371.177338 33.562527 END IONS BEGIN IONS TITLE=CCMSLIB00016264443 PEPMASS=420.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=8SBZ5D77MS [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CC(CCN2CC=C(c3c[nH]c4c3ccc(Cl)c4)CC2)c2ccccc21 INCHI=InChI=1S/C25H26ClN3O/c1-17(30)29-16-19(21-4-2-3-5-25(21)29)10-13-28-11-8-18(9-12-28)23-15-27-24-14-20(26)6-7-22(23)24/h2-8,14-15,19,27H,9-13,16H2,1H3 INCHIAUX=YVIUVYJJSZFGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264443 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264443 SCANS=502 42.034313 67.046402 43.018784 148.466019 44.049747 3329.625732 44.054081 196.428284 100.080154 27.370937 117.05732 244.562912 118.075706 53.435577 131.073792 19.406029 132.080536 4267.679688 132.090759 82.761269 143.072723 181.290924 144.073318 37.772552 144.080872 6213.744141 144.087265 153.507812 158.096863 884.950867 174.091446 9359.469727 174.11348 34.643867 174.747162 13.527514 175.121078 44.696053 186.090622 421.515167 217.133591 1333.095459 217.15947 79.491013 218.133865 81.156197 END IONS BEGIN IONS TITLE=CCMSLIB00016264444 PEPMASS=416.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flesinoxan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCN1CCN(c2c3OCC(CO)Oc3ccc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H26FN3O4/c23-17-6-4-16(5-7-17)22(28)24-8-9-25-10-12-26(13-11-25)19-2-1-3-20-21(19)29-15-18(14-27)30-20/h1-7,18,27H,8-15H2,(H,24,28) INCHIAUX=NYSDRDDQELAVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264444 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264444 SCANS=503 25.076096 98.0 42.034573 90.0 43.054344 211.0 44.04953 198.0 49.572994 91.0 52.609367 102.0 55.018364 196.0 55.021858 113.0 55.041668 106.0 56.049625 650.0 57.033623 260.0 57.058159 125.0 58.065048 287.0 65.038231 244.0 70.065643 454.0 70.070023 100.0 74.014778 234.0 75.022598 1155.0 77.040848 184.0 77.454277 114.0 79.053658 463.0 81.033241 127.0 82.065521 592.0 84.080658 3635.0 84.801476 124.0 85.074867 133.0 88.455818 171.0 91.574516 170.0 93.033897 282.0 93.056381 115.0 95.029434 5973.0 105.035011 157.0 106.064804 765.0 107.05069 191.0 108.081299 97.0 109.031609 177.0 109.06321 114.0 110.037621 136.0 110.58239 104.0 113.039803 1265.0 113.930374 123.0 116.049919 316.0 117.049461 106.0 117.055801 283.0 117.066452 135.0 118.065086 209.0 119.648224 146.0 121.047287 101.0 122.059639 1404.0 122.838875 111.0 122.911995 152.0 122.997772 210.0 123.014549 400.0 123.024414 167707.0 123.036942 8882.0 123.345924 460.0 123.352737 512.0 124.036301 404.253021 132.044769 95.0 132.080872 219.0 133.086365 105.0 134.059235 642.0 135.030319 93.0 135.04451 174.0 136.039627 372.0 136.047409 153.0 146.06076 298.0 147.043472 370.425537 147.08139 130.0 148.03923 308.612671 148.056198 117.0 149.061356 98.0 150.054413 871.0 152.070206 1011.0 160.075516 661.558655 162.054138 161.0 162.091736 100.0 163.067017 122.0 163.087067 123.0 164.067963 244.0 165.066696 100.0 166.066269 111523.0 166.082458 1019.0 166.438431 98.0 167.318436 92.0 178.086975 215.0 189.065292 159.0 190.066101 214.0 190.089127 105.0 191.075668 95.0 191.570984 89.0 194.082565 202.0 206.079651 202.0 208.096664 3575.72583 209.113297 124.0 218.083267 95.0 220.098648 492.0 229.132492 104.0 235.128281 155.0 248.115204 824.240051 249.119781 456.81131 251.120804 106.0 251.138748 14276.055664 264.142914 106.0 266.037903 104.0 277.156403 1029.245483 292.169739 102.0 325.156891 128.0 370.524048 101.0 414.173035 101.0 416.196442 5892.192383 END IONS BEGIN IONS TITLE=CCMSLIB00016264445 PEPMASS=386.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(alpha)1 adrenoceptor-MO-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2cc(Cl)ccc2)CCN1CCCn1nc2ccccn2c1=O INCHI=InChI=1S/C20H24ClN5O/c1-16-15-24(18-7-4-6-17(21)14-18)13-12-23(16)9-5-11-26-20(27)25-10-3-2-8-19(25)22-26/h2-4,6-8,10,14,16H,5,9,11-13,15H2,1H3 INCHIAUX=ORJUEHXQOBCAKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264445 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264445 SCANS=504 26.648186 44.924206 39.023468 142.936584 51.023331 292.398773 51.028145 42.477631 58.065941 139.42572 66.033913 84.171875 70.028069 143.660828 78.033981 11452.710938 79.054108 81.515793 80.049255 786.008362 82.030197 73.858994 84.079559 311.855438 92.052795 110.925369 93.044487 1493.962524 96.044754 1035.659058 105.044495 1081.497925 105.053719 54.388145 106.051842 18.526968 107.060013 636.874756 116.049835 155.614487 118.066025 278.401764 119.059853 924.204163 119.072586 348.050873 120.030251 58.231918 120.055679 855.99585 121.039703 644.940613 121.076469 1559.445801 131.060974 220.223801 132.082275 162.0961 133.075256 2005.190308 135.042557 601.232544 136.050476 615.524902 145.087616 113.014221 148.050537 26320.152344 148.064789 237.282242 148.086899 4712.255371 148.842468 20.33654 148.85817 18.34408 149.047668 326.326355 149.139252 16.930477 152.02858 70.117943 154.041687 212.536301 154.055511 11.19964 156.081711 100.746506 166.042572 158.867371 175.685196 24.213247 176.019333 21.935543 176.082047 30017.191406 176.431656 13.733309 176.670837 22.828001 177.318604 31.670446 194.074265 40.076939 208.075073 185.938034 219.124664 232.824219 220.108994 132.219421 223.098068 105.176102 251.13446 292.505798 386.174316 4518.293945 386.192993 34.577778 END IONS BEGIN IONS TITLE=CCMSLIB00016264446 PEPMASS=303.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alniditan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1 INCHI=InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21) INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264446 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264446 SCANS=505 42.033493 81.0 44.038387 25.0 44.050125 510.0 46.677223 11.0 50.246426 50.0 56.050404 350.0 58.065048 639.0 67.04142 95.0 70.035736 97.0 70.052818 201.0 70.065392 2695.0 70.119881 47.0 75.89872 37.0 83.059738 359.0 84.082603 104.0 85.076363 99.0 88.113304 105.0 91.053886 1101.0 93.068344 75.0 94.404961 78.0 97.077377 107.0 98.07093 441.0 98.096825 514.359497 98.102951 84.0 99.032295 119.0 100.086304 1417.0 100.093262 113.0 101.544098 11.0 107.048477 694.0 108.055077 149.0 112.087105 4137.0 112.097008 91.0 112.101997 19.0 112.106987 65.0 113.267387 118.0 113.962135 27.0 116.504555 11.0 117.069832 489.0 119.009903 11.0 119.04895 452.0 119.086113 156.0 121.0662 117.0 123.091309 81.0 128.116455 83.0 131.046707 122.0 138.102615 130.0 139.707489 43.0 139.941483 68.0 140.052994 13.0 140.118179 11178.250977 140.1353 194.0 140.201721 11.0 140.385895 54.0 140.678207 14.0 140.933533 25.0 141.07341 11.0 141.945908 33.0 142.479706 11.0 142.757309 28.0 145.06456 356.0 145.071014 70.0 147.080917 619.0 162.756058 11.0 171.436569 11.0 174.966934 11.0 176.105179 149.0 176.113098 207.0 180.148621 237.0 184.346695 11.0 197.17485 454.969849 202.122406 199.0 204.139435 458.0 246.159805 161.0 286.191925 406.021667 287.500793 50.0 303.218994 2622.0 304.217194 210.694199 305.752014 29.0 579.239868 11.0 591.628296 11.0 782.989319 11.0 825.026001 11.0 833.746643 11.0 1149.695923 11.0 1254.779541 110.0 1269.594116 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264447 PEPMASS=411.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Buparlisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264447 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264447 SCANS=506 41.037849 119.178329 42.033493 56.821232 58.065708 73.803688 61.011185 27.711998 67.028992 159.939011 68.049103 193.86499 69.044853 412.06311 70.065231 325.684479 72.044365 225.231918 81.044418 62.080101 82.064217 48.417648 86.059822 81.792343 93.043907 374.114258 94.039696 183.581848 94.06147 33.110809 95.060204 668.104797 96.044868 84.308647 109.074821 53.565819 111.054459 110.536636 111.072029 65.542915 112.075966 319.200562 113.07032 413.50177 136.087967 135.503922 137.07106 1073.427979 138.064987 135.26796 157.072479 25.52108 165.04364 79.409279 167.041885 321.450287 174.045258 46.464924 185.095184 57.471863 186.096176 51.072926 188.061157 178.33107 189.05629 231.210541 197.033234 57.175167 199.048309 47.902847 208.065308 72.87928 212.04213 331.859772 214.058746 21.447052 215.060989 59.686317 215.074524 159.735657 216.076981 41.206421 236.089096 51.339035 239.051346 55.876831 239.055984 171.457916 240.059814 67.053711 263.10199 57.499828 283.092377 68.381645 307.128357 326.650055 323.123413 22.582827 323.132874 71.822441 324.110474 74.426247 327.13916 53.980488 347.143921 47.139843 367.148529 3540.932617 367.177856 44.302296 371.160706 170.352783 391.169373 807.303711 393.166443 118.495369 394.170959 141.063843 409.159088 174.54007 409.171478 63.002518 411.145752 185.990173 411.153564 40.720596 411.175903 54491.59375 411.200226 428.249908 411.248871 11.022179 411.383636 33.029709 411.458984 21.668438 411.498322 28.736572 411.661591 30.972315 411.765991 46.9491 413.219543 91.093193 413.347168 19.762232 414.876038 11.485492 END IONS BEGIN IONS TITLE=CCMSLIB00016264448 PEPMASS=343.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-298198 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)N(C)C2CCCCC2)sc2nc3c(cc(N)cc3)n12 INCHI=InChI=1S/C18H22N4OS/c1-11-16(17(23)21(2)13-6-4-3-5-7-13)24-18-20-14-9-8-12(19)10-15(14)22(11)18/h8-10,13H,3-7,19H2,1-2H3 INCHIAUX=KCBXOMYXOBVLED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264448 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264448 SCANS=507 55.054497 1023.297119 55.063782 67.87545 68.980438 48.935772 80.048386 22.421696 83.08577 584.534668 92.049911 39.108845 96.044556 97.538071 105.043304 137.536102 112.111977 34.841 114.12738 311.438995 119.060699 85.981476 132.054153 24.094625 133.062592 210.328659 137.017212 226.179169 149.017731 70.411713 158.064926 32.482914 158.070663 2411.74707 164.028015 355.86261 165.034378 958.705444 166.033722 68.311844 171.080231 130.169846 175.034393 40.818478 176.02742 63.188362 184.086624 59.341618 202.043091 3574.98999 204.053024 26.14539 204.05896 613.530884 230.038315 4631.203125 261.079498 2198.134521 261.098328 12.616368 263.072601 20.393515 301.20343 33.06892 343.158844 5444.834473 343.177338 28.723009 343.190918 37.495766 END IONS BEGIN IONS TITLE=CCMSLIB00016264449 PEPMASS=454.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRX-07034 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cl)cc(C(C)Nc2c(S(C)(=O)=O)ccc(N3CCNCC3)c2)c1OC INCHI=InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3 INCHIAUX=BSLXKMCHXRCBIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264449 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264449 SCANS=508 44.049572 224.547287 51.02433 54.838367 56.049755 32.948311 57.058502 61.585899 58.064957 62.383995 65.038422 56.153408 77.03743 72.718506 91.056236 108.059517 93.069862 44.833275 94.072006 33.866413 103.054077 498.111938 105.071167 78.657608 107.072449 47.118587 119.047951 141.630692 121.064148 219.903259 121.074669 223.198608 129.043945 38.299801 131.049744 699.008667 133.027878 53.660152 133.06691 144.166168 133.075378 236.161102 134.083862 1162.97229 134.092834 77.939743 135.091476 3557.57666 135.114716 50.342243 139.029968 185.268036 141.010712 204.528336 141.030502 46.699387 143.006561 42.170742 145.073349 28.321987 147.090714 77.662064 148.05188 53.482697 149.061096 223.621231 149.838791 10.963582 154.019196 192.47876 160.099335 176.264084 163.074158 154.479767 164.083054 940.757874 165.009033 41.750576 166.017471 45.260967 167.025543 204.281342 169.003845 667.136353 169.041031 59.841457 171.021194 89.324127 177.120697 32.214581 177.126282 964.072205 183.01976 93.44944 184.016983 131.85675 184.028549 15619.900391 184.039093 60.615925 184.059692 50.967293 185.01358 34.163677 186.02565 2008.078003 186.037384 92.645096 186.621643 11.279637 186.785706 13.188324 199.051834 14074.914062 199.06192 175.628448 199.072678 16.035173 201.049438 2306.826416 201.067947 24.923086 203.137924 36.598297 213.0681 107.742867 240.083267 18.652985 254.094513 48.128471 256.111267 3046.47168 256.130859 21.138878 258.108185 28.015642 282.125366 509.279388 317.181366 13.393477 319.121246 66.595268 320.124084 115.162834 333.137482 529.531677 335.136017 59.25536 344.15448 60.065742 360.140076 18.607248 360.147675 163.321793 375.168335 103.237854 377.169739 99.117096 454.156006 38.404179 END IONS BEGIN IONS TITLE=CCMSLIB00016264450 PEPMASS=452.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=209481-20-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(N2CCNCC2)cc(NS(=O)(=O)c2c(C)c3c(ccc(Cl)c3)s2)cc1 INCHI=InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3 INCHIAUX=LOCQRDBFWSXQQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264450 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264450 SCANS=509 42.033493 57.62067 43.054832 57.718353 44.049515 407.654053 45.592026 23.130348 56.049889 1154.785767 58.065342 803.172852 58.072914 15.799758 59.061993 99.31028 68.049171 190.900787 70.065018 386.31546 71.060944 383.195648 80.049377 375.498749 82.06498 45.498932 83.060684 315.52066 85.075874 651.726257 94.06398 147.802292 95.049782 38.360332 97.07618 313.600983 106.065041 94.750389 107.059845 43.281765 108.045143 358.322388 110.061195 175.209595 110.088387 16.56303 119.060059 90.624893 121.076057 440.554413 122.059921 306.145142 123.056168 176.052338 123.093048 88.217407 131.059677 146.577454 132.044708 262.491272 132.068329 362.892731 134.046448 65.944054 134.061859 256.121429 134.088806 40.687832 135.054596 551.982117 135.091934 77.699799 136.076263 505.306763 137.070999 1850.93811 145.076309 80.360603 146.045731 124.655685 147.055344 250.945084 147.078842 39.727757 147.09079 207.282166 148.062958 478.911804 148.076508 35.596672 148.100891 59.736336 149.070969 6133.307129 149.078934 192.42099 150.077805 1041.289307 150.090424 62.130959 160.099564 50.795856 161.070923 453.183929 163.086777 1559.628052 164.081604 65.065826 165.10228 2299.508545 174.101776 85.202721 175.087036 300.050171 175.111038 199.936737 177.102798 162.380524 180.988586 61.615978 184.02887 36.947727 190.109467 77.208549 192.112991 11319.430664 192.124435 74.14537 206.127991 1092.008545 207.061737 25.563055 207.136597 6313.819336 207.148819 44.229595 207.163284 40.961567 208.096481 13.028827 302.040985 50.713467 304.036377 35.788437 314.063843 69.068611 316.037537 62.137554 330.058105 34.47028 379.033936 67.118248 395.027344 176.581345 409.0448 2096.703125 411.061981 97.082169 452.085876 5511.713867 452.118652 108.235382 454.09967 33.35746 END IONS BEGIN IONS TITLE=CCMSLIB00016264451 PEPMASS=463.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mapracorat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2 INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3 INCHIAUX=VJGFOYBQOIPQFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264451 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264451 SCANS=510 123.060585 44.793739 131.072998 135.510269 143.073059 2415.183105 156.069733 63.984921 157.075027 162.069824 157.083054 115.588524 157.089615 248.449524 158.084106 2684.921387 158.095764 569.030945 171.091446 6135.25 171.099533 279.842224 172.063049 33.236019 172.087341 103.863075 172.098999 6975.465332 172.127686 44.478024 172.312668 22.012196 186.090805 148.153732 215.118561 78.066017 235.082703 14.113576 240.063492 106.587029 254.079437 415.980865 255.086365 635.251831 267.111206 117.834755 269.091461 44.461357 283.104736 480.327942 462.925842 18.948383 463.173828 39.962223 463.200684 32717.466797 463.226166 166.343552 463.430756 13.097664 464.222717 136.577835 464.256104 26.831106 464.556763 16.76733 464.763855 33.156124 464.893402 29.078369 465.061859 10.977139 465.472931 18.480026 465.550598 19.013165 END IONS BEGIN IONS TITLE=CCMSLIB00016264452 PEPMASS=565.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=121346-32-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1 INCHI=InChI=1S/C32H40N2O5S/c1-23(2)31-27-10-7-8-11-28(27)34(4)32(31)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3 INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264452 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264452 SCANS=511 42.034092 99.906128 57.033951 45.875114 58.065304 4157.075195 58.07114 171.69368 65.040161 63.826614 77.03804 197.940369 79.053635 540.792175 91.054024 210.484741 103.05442 686.30304 105.070045 2305.026855 105.078857 74.748589 106.080338 59.749355 107.049652 193.736511 107.087296 45.136353 109.065796 203.737015 117.073227 54.625244 118.041389 346.596802 119.052925 51.091274 120.057716 456.320068 120.065773 54.690701 121.063713 495.075836 124.052582 96.756287 131.048828 144.810043 133.064362 1298.06189 134.07254 1419.625732 135.043213 703.71698 137.059921 41.254566 137.096786 118.530846 149.059662 119.753181 150.06752 6466.81543 150.086349 98.155838 160.112 105.176392 165.090897 21163.097656 165.103668 338.986359 165.865753 10.805688 166.0 23.038534 178.119171 73.236221 194.119095 57.187599 413.189087 1154.185303 565.27179 2387.268555 565.307007 76.204239 567.266907 147.6297 567.295044 21.794817 END IONS BEGIN IONS TITLE=CCMSLIB00016264453 PEPMASS=604.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzonatate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 INCHI=InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3 INCHIAUX=MAFMQEKGGFWBAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264453 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264453 SCANS=512 92.049614 579.274902 106.064026 357.031219 120.044754 728.036499 148.107544 122.135208 176.106918 44020.890625 176.122757 394.254822 176.490967 21.7845 177.0457 34.594368 177.073303 10.432395 177.209183 22.107054 177.527115 40.053528 220.133484 1695.18396 END IONS BEGIN IONS TITLE=CCMSLIB00016264454 PEPMASS=380.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alteconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(C2(Cn3cncn3)OC2c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C17H12Cl3N3O/c18-12-3-1-11(2-4-12)17(8-23-10-21-9-22-23)16(24-17)14-6-5-13(19)7-15(14)20/h1-7,9-10,16H,8H2 INCHIAUX=HUSJLAKLJPOCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264454 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264454 SCANS=513 43.030102 13.0 70.039879 2989.0 70.736732 12.0 77.002815 103.0 77.03862 2273.0 78.569458 20.0 82.040024 107.0 84.992355 82.0 93.069862 146.0 99.02227 588.0 99.917343 13.0 108.982758 170.0 111.000542 105.0 113.016022 807.0 113.578506 38.0 114.734703 23.0 125.01342 259.0 127.094521 122.0 131.381332 14.0 134.999588 2587.0 135.008286 36.0 136.007172 10928.0 136.021179 126.0 136.241074 20.0 136.551071 13.0 136.664886 12.0 136.734665 17.0 136.991898 103.0 136.999252 91.0 137.322983 22.0 137.57341 25.0 137.713455 37.0 138.00473 1641.0 138.015884 25.0 138.775269 27.0 138.993683 120.0 139.473679 13.0 141.010376 2347.609131 142.22673 50.0 143.003235 90.0 143.960815 12.0 144.963196 93.0 146.954407 153.0 153.010208 205.0 153.848755 55.0 155.006134 34.0 163.006134 1933.946045 163.022644 202.0 165.001862 59.0 170.906418 76.0 170.976181 17105.0 171.002945 222.0 171.105652 26.0 171.745178 11.0 171.944885 30.0 171.994308 33.0 172.169434 12.0 172.433319 48.0 172.598358 29.0 172.713928 53.0 172.955429 1317.671509 172.973221 3403.532959 173.368851 41.0 173.743362 12.0 173.786835 49.0 174.763397 27.0 174.953766 398.0 177.071487 64.0 178.459839 45.0 282.983459 79.0 380.011536 191.0 398.012787 11.0 438.89328 11.0 747.417969 11.0 1223.482178 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264456 PEPMASS=273.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sotalol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264456 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264456 SCANS=515 39.023029 87.619835 41.039059 172.790787 43.054832 97.037857 67.042969 163.455246 77.03904 180.544678 79.05439 994.078918 80.050163 123.976913 81.066269 37.674698 89.039406 57.910599 91.054443 100.375412 94.064102 69.199677 105.058861 39.433456 106.065071 4433.77832 106.081688 40.629856 107.083038 82.409584 116.048805 666.748657 116.055267 90.801689 118.065109 452.687958 132.068558 488.429474 133.075806 7284.101074 133.085312 81.140823 133.427094 10.262988 144.056595 21.846771 176.130478 858.682495 196.043365 70.198547 213.069702 2528.935547 214.067276 70.441063 255.11644 324.106171 END IONS BEGIN IONS TITLE=CCMSLIB00016264457 PEPMASS=309.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=INDECAINIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21 INCHI=InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23) INCHIAUX=UCEWGESNIULAGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264457 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264457 SCANS=516 165.072418 262.154022 179.085098 955.562195 208.077301 77.14212 250.121948 326.189209 END IONS BEGIN IONS TITLE=CCMSLIB00016264458 PEPMASS=402.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=moxifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28) INCHIAUX=FABPRXSRWADJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264458 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264458 SCANS=517 44.051014 61.273094 55.054401 170.45076 56.049408 77.356529 67.053925 76.128166 68.049644 594.544189 69.070381 45.013371 70.06517 285.40094 77.038147 61.166241 81.069054 202.686386 82.065384 539.7099 83.072594 571.602295 91.053978 90.109428 94.065376 133.24437 96.080734 1044.902832 98.096886 354.613983 108.080978 201.841309 110.096581 2019.425293 110.105881 55.055096 110.113899 37.99799 124.098846 37.481281 150.057816 78.66584 161.06189 65.85376 163.042068 86.280647 163.065399 159.367813 177.056503 66.14975 179.040543 80.110825 184.081024 37.207676 185.066025 69.35331 189.044113 29.427862 190.085953 36.2393 191.03833 40.456726 191.059982 53.587906 191.074478 105.465584 192.034622 49.550915 192.046432 65.923897 193.04274 145.488449 195.058197 72.906143 199.04306 47.112267 199.063248 46.629463 201.085358 18.68388 202.066605 91.123047 203.063507 147.481247 203.078064 16.750971 204.046783 141.22168 205.041229 204.216721 205.082321 48.984837 206.046158 217.849854 211.086899 170.289856 213.081787 71.177963 214.059631 56.592094 215.06015 100.363274 216.071381 68.668518 217.042145 88.437378 217.077057 236.035065 219.055435 213.058289 219.06752 110.289757 220.06398 450.02356 228.080826 24.469097 231.055267 148.85643 231.059509 62.856869 231.092926 734.977905 232.077454 42.353413 233.074081 209.246017 234.080566 468.296234 235.079559 57.152359 238.072464 57.748096 242.084732 50.758938 243.092072 218.288437 243.10939 37.763073 244.075882 37.491798 245.071808 385.510162 247.05043 184.926971 247.07457 75.332428 248.095108 193.152115 254.094711 68.883133 255.111801 77.110573 258.079102 118.26667 260.09436 411.21225 261.10379 2236.422852 262.097198 72.743065 263.08255 41.121704 270.102814 21.946732 271.095154 57.626015 275.118774 111.004929 278.066986 48.183025 285.098419 33.756607 285.105927 75.270569 286.134155 102.152657 287.072205 74.816841 287.081299 402.333771 287.09198 53.052246 287.117432 34.82235 288.115295 54.849308 289.113281 47.344212 292.084808 32.913223 298.149719 48.990444 299.07962 25.788496 299.117615 82.060875 302.130432 343.598022 305.095215 762.812439 306.160431 62.490231 308.141479 44.851315 313.132904 73.538254 323.127686 27.816145 323.162079 383.595978 324.151886 30.206465 326.135956 30.931488 327.167175 70.564552 327.173798 261.566498 338.17746 41.9855 338.187042 330.574677 343.170929 660.861755 356.174957 23.399866 358.169495 13.467882 358.192993 2306.96875 358.215729 50.935406 365.169373 35.204807 384.170471 724.329529 402.182587 1195.817749 END IONS BEGIN IONS TITLE=CCMSLIB00016264459 PEPMASS=307.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=propentofylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C INCHI=InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3 INCHIAUX=RBQOQRRFDPXAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264459 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264459 SCANS=518 42.034195 449.51239 42.039986 82.115097 43.018265 3161.945557 43.024693 42.655739 43.055691 89.134766 69.045021 476.970184 70.064651 113.640305 95.059708 124.951744 96.056023 1129.61084 99.019867 75.94709 99.080673 1882.38855 111.09362 205.999634 122.035591 71.02076 123.066116 429.244629 124.050713 3870.57666 124.059845 94.119057 136.087357 125.387604 138.102737 394.042175 150.031372 140.287445 165.113174 58.916309 166.096771 1117.833984 167.056198 3450.863525 207.088715 105.851418 209.103363 3344.326904 265.124725 189.536438 265.130463 108.82637 307.1763 213.981461 END IONS BEGIN IONS TITLE=CCMSLIB00016264460 PEPMASS=408.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexecadotril [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264460 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264460 SCANS=519 91.054031 486.624176 332.123047 64.721581 332.133606 29.724037 408.124115 1994.264282 408.181122 60.264099 END IONS BEGIN IONS TITLE=CCMSLIB00016264461 PEPMASS=386.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexecadotril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264461 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264461 SCANS=520 43.017036 216.0 51.797924 11.0 63.059258 34.0 63.921509 123.0 65.038261 580.0 76.040573 213.0 76.370148 34.0 78.281548 100.0 79.145477 130.0 91.016098 107.0 91.031082 163.0 91.040077 11.0 91.054039 39207.0 91.063171 71.0 91.064934 76.0 91.110519 39.0 91.331032 33.0 91.337036 41.0 91.481194 35.0 91.622452 53.0 91.682503 60.0 91.696136 29.0 91.729225 45.0 91.754799 48.0 91.768341 27.0 91.789406 13.0 91.821007 32.0 91.83004 12.0 91.843422 63.0 91.915848 38.0 91.967049 22.0 92.113213 14.0 92.212723 13.0 92.582603 52.0 92.665848 57.0 92.771606 29.0 115.054329 261.0 117.069641 1467.51709 118.118904 34.0 129.069656 463.0 129.916443 11.0 137.043869 287.0 145.065048 1161.0 149.324005 13.0 157.066147 290.0 163.058746 123.0 179.051636 318.0 181.09848 90.0 183.116196 80.0 191.053452 78.0 192.09256 94.0 193.130112 94.0 207.114456 401.333344 220.079605 108.0 226.380066 11.0 235.068268 87.0 235.110168 1116.97876 235.128464 127.0 269.104797 83.0 296.688751 11.0 954.641907 11.0 1094.042969 114.0 1139.286987 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264462 PEPMASS=424.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexecadotril [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264462 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264462 SCANS=521 38.96357 1070.93335 38.965855 185.359833 40.961063 98.807152 406.897919 10.432821 END IONS BEGIN IONS TITLE=CCMSLIB00016264463 PEPMASS=446.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lomibuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30) INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264463 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264463 SCANS=522 41.038853 229.525024 53.038593 438.617126 55.054379 5746.566895 55.060253 188.293442 57.069935 175.37883 65.039322 162.976608 67.054588 334.278351 69.069519 1136.167603 73.010895 150.467072 77.038223 294.752686 79.054047 1852.975464 81.033112 238.029938 81.069756 4664.988281 81.077835 115.013611 91.055016 559.768677 94.06472 457.716339 95.048248 446.981628 97.010193 87.143654 97.064934 1099.464722 97.101151 5891.453613 105.069824 160.313995 106.063766 165.681488 107.048576 441.684174 109.011589 78.798874 117.070648 214.102951 119.085289 338.709106 122.060814 899.620728 123.025963 209.224609 124.021744 432.060913 125.0411 384.732086 130.065445 206.717239 130.077148 262.803253 131.084915 326.145874 136.026932 159.19548 145.086761 712.828125 151.058228 85.634872 152.053177 97.283958 158.073547 87.143654 160.0345 25.564325 160.074142 404.874115 161.019608 72.05835 162.037521 118.630371 163.045151 1220.59668 163.0616 33.770668 165.07338 555.475098 175.057251 162.901199 177.059967 111.088417 177.074142 242.485107 180.083298 474.411987 185.122391 119.67408 188.052139 89.27137 191.039658 168.586334 192.084976 117.05069 193.057968 54.251785 194.1017 74.0728 196.112885 115.482849 198.123032 57.634933 201.056595 41.907383 206.063248 4484.735352 206.075256 93.491226 208.057968 93.883842 208.078445 2963.942383 210.068665 75.929619 216.083328 390.634613 224.074478 322.306091 226.153763 95.292725 228.083694 58.447098 230.062866 231.137131 230.098602 157.896301 232.078598 458.088928 237.979004 35.871277 242.101471 328.32959 243.113434 128.76152 244.079163 766.749695 253.091324 286.128693 253.140335 84.82412 254.07814 82.426361 254.089478 194.385971 258.131622 3192.699463 268.115265 3651.182373 270.091522 138.988647 271.102722 1672.846069 271.11499 188.097748 276.144928 147.232773 286.125977 25569.552734 286.145966 169.665558 304.136871 9457.709961 END IONS BEGIN IONS TITLE=CCMSLIB00016264464 PEPMASS=394.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirenperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1 INCHI=InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3 INCHIAUX=HXCNRYXBZNHDNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264464 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264464 SCANS=523 44.055145 40.622078 51.028954 377.337799 65.042137 281.779388 67.058083 485.699585 78.00724 111.689957 78.036484 17961.849609 78.047462 181.993958 78.611603 13.997501 79.032845 227.640945 79.061447 14.177402 79.512596 54.44442 80.053879 177.481354 92.05072 183.625244 93.035309 32.308865 94.054146 248.898468 95.062523 123.425095 96.045677 2908.301025 105.047234 51.649658 117.058685 45.680523 118.052322 109.240746 118.979294 44.118893 119.029518 31.693647 119.038864 151.138824 119.060791 55972.273438 119.074409 591.455261 119.155533 13.402417 119.312408 21.179306 119.377609 136.749405 119.384476 120.228859 119.649788 28.826246 119.843994 33.449127 119.870689 40.765488 119.970268 17.873526 120.185478 14.789704 120.362068 28.734238 121.040543 2219.447998 121.049637 70.523705 121.076057 161.497589 121.943031 10.077944 123.023438 219.914169 131.058594 84.158707 144.066727 85.915855 145.076233 1259.452271 145.083694 80.73938 158.083054 95.036263 159.091675 3276.98291 159.105331 59.392178 160.105362 96.222977 169.075684 128.246826 177.070358 127.203835 187.086929 95459.773438 187.102798 1583.889038 187.110992 38.729019 187.207184 14.401773 187.292908 10.056636 187.350952 26.414307 187.399216 55.321835 187.482559 61.569832 187.490936 91.415466 187.777512 22.3316 187.897278 32.565521 188.002625 36.299591 188.030502 44.323364 188.07753 51.396297 188.221802 25.400463 188.411591 15.327234 188.429779 20.15904 188.50531 28.013317 188.523712 12.901887 188.561829 15.407437 188.670135 24.312117 188.693817 19.457125 188.860962 12.438676 188.877106 41.339848 188.897552 28.056471 189.086884 98.165306 189.492493 12.936475 189.873032 38.418709 190.906281 15.066218 191.084335 37.543446 191.241211 14.93421 208.11702 170.985092 234.128021 76.871124 394.192993 2759.336914 394.224091 34.902184 END IONS BEGIN IONS TITLE=CCMSLIB00016264465 PEPMASS=519.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lurtotecan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4cc5c(cc4c(CN4CCN(C)CC4)c3Cn1c2=O)OCCO5 INCHI=InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3 INCHIAUX=RVFGKBWWUQOIOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264465 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264465 SCANS=524 32.143856 10.53636 56.054367 108.954605 58.069473 1019.424866 70.067543 179.654037 99.093048 621.135742 101.108231 5588.794434 318.099884 113.582199 319.108154 237.508591 344.070709 128.245041 344.080627 276.144989 346.096222 260.056793 362.089111 140.881882 375.135498 1404.920166 390.086395 2122.907959 419.088257 52.182018 419.12442 23113.324219 420.932617 23.909212 420.979462 33.527103 421.141541 373.864563 519.2229 502.732452 END IONS BEGIN IONS TITLE=CCMSLIB00016264466 PEPMASS=272.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apoatropine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1 INCHI=InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3 INCHIAUX=WPUIZWXOSDVQJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264466 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264466 SCANS=525 37.01767 122.672935 39.031757 208.162903 41.046326 319.738159 42.040756 422.99408 44.056679 454.689911 51.028259 223.044388 53.044445 75.203003 55.059559 415.220612 56.054733 500.815277 65.042175 1113.901611 67.045601 98.21727 67.057861 8931.477539 68.053017 2735.858398 68.212379 11.111055 69.07296 117.538834 70.068451 1397.824097 76.848061 53.068016 76.962898 55.646141 77.041306 13736.426758 77.050735 91.467903 78.052048 111.012032 79.057213 338.422852 80.052551 243.830475 80.064316 38.208233 81.072014 90.347565 82.067596 1081.394043 83.087395 98.081291 91.056 11598.707031 91.065514 50.933559 91.069473 99.729752 92.063835 44.47744 93.059708 61.173634 93.071587 22873.791016 93.083092 183.728729 93.439346 16.105446 93.787262 13.547952 94.066315 432.008331 95.050728 572.499817 95.061615 58.772301 95.087128 1442.011963 98.097725 279.527924 98.106049 65.106331 103.055473 13071.723633 103.066978 97.317322 105.045906 657.667175 107.085747 98.552078 108.081085 569.074768 122.09726 154.152603 124.112656 24430.558594 124.123734 179.56044 142.122971 372.411652 272.1651 8958.633789 272.179382 54.473576 273.156097 74.827652 273.180969 76.71093 END IONS BEGIN IONS TITLE=CCMSLIB00016264467 PEPMASS=488.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zoliflodacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4 INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31) INCHIAUX=ZSWMIFNWDQEXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264467 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264467 SCANS=526 42.041618 16.252939 56.063042 27.588226 60.066975 16.535814 67.047592 16.761614 82.945648 16.628233 98.026726 35.075581 102.05574 33.217812 112.076111 56.597858 123.081528 33.111767 153.091797 27.751936 191.061523 27.763796 216.075806 15.540679 219.094254 34.573071 231.056152 11.598145 246.103867 20.949436 259.090363 44.554508 261.105194 38.698723 262.095856 37.230171 264.077576 39.951366 274.138611 29.49444 283.088806 32.987309 295.080627 22.466913 301.035461 16.737644 302.040253 35.082027 302.093964 162.335663 303.04895 102.768135 304.147644 105.325035 307.090302 43.400528 316.110657 120.494286 330.122742 18.760345 342.087433 40.504025 342.12442 53.342808 344.102478 13.370656 348.137268 245.707214 370.083466 37.915817 384.134094 24.076822 387.108368 60.992363 388.12558 26.027275 402.121857 24.56871 404.103302 33.741177 410.119781 25.11937 428.102142 35.374653 430.118103 93.935486 444.17157 22.432486 446.108215 34.52002 470.150116 126.892487 488.158905 475.368561 END IONS BEGIN IONS TITLE=CCMSLIB00016264468 PEPMASS=425.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2981776 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1nn2cc(-c3ccc(-c4cc(C(F)(F)F)ccc4)cc3)nc2s1 INCHI=InChI=1S/C17H11F3N4O2S2/c18-17(19,20)13-3-1-2-12(8-13)10-4-6-11(7-5-10)14-9-24-15(22-14)27-16(23-24)28(21,25)26/h1-9H,(H2,21,25,26) INCHIAUX=SPCAHBHWJIKAMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264468 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264468 SCANS=527 44.985878 200.817108 79.982307 974.764282 191.071136 119.832146 240.062073 152.608154 247.064316 141.369904 261.076111 8387.602539 261.090088 49.547451 262.084991 449.413666 265.028046 232.343384 287.078339 98.304077 291.03476 212.681122 292.040222 5253.730469 299.044037 464.523499 319.051758 5282.120605 320.072662 76.041321 344.047028 140.571945 345.05423 3306.760498 425.035309 6458.513184 425.055328 127.910118 END IONS BEGIN IONS TITLE=CCMSLIB00016264469 PEPMASS=344.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=6beta-Naltrexol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CC2)cc1 INCHI=InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2 INCHIAUX=JLVNEHKORQFVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264469 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264469 SCANS=528 55.059425 11810.428711 84.083015 226.934235 104.050034 105.569016 132.055664 122.916794 147.044449 231.216263 157.067001 206.397629 178.078262 87.813652 210.09201 147.828598 211.071335 75.833588 214.084122 117.009972 217.084427 67.085701 254.116669 2894.351318 267.127136 457.638794 270.113617 64.455902 308.16449 9440.348633 326.175293 35838.464844 327.19696 93.186348 327.967316 24.54908 344.187439 6613.532715 END IONS BEGIN IONS TITLE=CCMSLIB00016264470 PEPMASS=372.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-74667 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1)C2 INCHI=InChI=1S/C20H22FN3O3/c1-22-12-4-5-13(22)9-23(8-12)18-7-17-14(6-16(18)21)19(25)15(20(26)27)10-24(17)11-2-3-11/h6-7,10-13H,2-5,8-9H2,1H3,(H,26,27) INCHIAUX=ALRZZABRVIYCNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264470 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264470 SCANS=529 27.035791 32.849789 41.045803 48.925419 42.041054 227.077606 44.056488 294.741455 54.039658 71.300644 55.058956 169.90889 56.05434 242.855164 67.045845 18.934589 67.057228 192.705307 68.052757 238.182449 69.073364 115.024948 70.06852 574.697571 77.040817 327.615753 79.056679 598.038025 80.051804 216.30365 81.073868 180.471649 82.061234 31.859577 82.067604 1853.245483 82.072556 126.004166 84.083076 492.962708 93.072525 61.81905 94.067284 418.080688 96.082336 1848.633301 98.097954 783.364685 108.081726 222.471909 110.097252 2024.908447 122.040619 49.13839 129.070587 57.463665 134.040604 49.281082 147.048004 63.368565 154.068207 36.036396 155.059631 63.76226 163.042496 54.220276 168.070587 40.545532 173.063156 60.830811 176.050461 38.586262 177.081406 44.035465 178.054993 240.945114 186.072372 47.182682 187.042328 35.585293 188.08577 49.39854 189.050949 26.757584 190.054291 63.210392 196.060532 37.275223 197.071991 51.26136 199.075653 41.775646 201.05603 58.399208 201.083008 27.274662 202.064911 266.585785 203.059021 70.152054 206.080795 11.621634 211.086075 72.142868 215.061783 143.839996 217.075012 61.09697 219.093155 948.1427 219.112411 22.452251 225.099762 25.453217 226.095856 27.63563 229.074051 139.352463 229.079315 357.741608 229.114151 51.387306 231.093369 1352.761475 233.115601 23.357382 236.087799 10.716491 237.100601 68.455254 243.093384 98.958237 245.109161 269.855286 252.121506 34.617508 254.129883 199.878372 255.090195 210.488602 256.109314 30.206436 257.108612 897.565491 258.107391 35.862926 266.130219 37.525768 267.139343 66.506912 269.109161 1405.682007 269.140594 35.730408 270.106323 70.735672 271.128815 88.373535 274.133514 41.146542 277.13327 233.998566 285.140442 792.776733 293.148163 31.347807 295.125275 68.137299 297.14035 3046.718018 297.152008 86.996124 297.174713 18.326164 298.132935 182.831818 298.138977 681.611694 308.167206 37.57423 308.176636 695.812073 326.165619 158.824265 328.181946 9130.151367 328.204071 98.122681 372.172211 741.143982 372.185364 49.165344 372.200684 18.59902 END IONS BEGIN IONS TITLE=CCMSLIB00016264472 PEPMASS=378.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Famprofazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O INCHI=InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3 INCHIAUX=GNUXVOXXWGNPIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264472 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264472 SCANS=531 56.054474 114.993187 67.058395 198.271988 69.073761 324.730072 77.041473 604.938721 82.067848 516.188171 91.055847 6525.630859 92.051132 172.379013 94.066727 635.809143 95.07328 1283.25354 104.051689 476.473785 105.071281 170.779144 108.082283 965.368835 110.097397 359.412384 110.110374 22.535788 119.086136 1074.369507 158.091599 114.042946 162.128189 958.7771 172.112061 405.144531 187.086426 90.263794 201.135147 101.685753 214.110184 2008.28772 229.133972 2445.72583 260.175507 459.381073 END IONS BEGIN IONS TITLE=CCMSLIB00016264473 PEPMASS=400.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mericitabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25) INCHIAUX=MLESJYFEMSJZLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264473 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264473 SCANS=532 37.01561 38.596233 39.031284 209.306305 41.046101 727.155945 41.050564 54.218548 43.061489 2106.892334 43.068207 35.040394 55.059555 160.377594 65.041473 60.912167 71.052116 297.045776 83.05098 575.245544 85.046814 159.428925 95.050209 38.351456 111.04393 41.893532 112.05159 467.26947 112.061592 51.65197 113.040611 724.842285 173.098282 50.758881 219.104462 188.740295 289.143951 370.680969 312.131409 42.731388 END IONS BEGIN IONS TITLE=CCMSLIB00016264474 PEPMASS=294.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Add 196022 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C INCHI=InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3 INCHIAUX=XFETUZOSYZRHMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264474 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264474 SCANS=533 39.031075 411.192017 39.034283 150.952469 41.046623 169.007019 69.037086 2328.860107 98.998817 136.482971 111.000732 111.53569 123.082184 15.337309 126.010315 543.287292 129.056915 47.639977 129.069855 22.735233 138.010742 160.09256 150.009567 82.069839 154.004929 34.372383 156.080414 401.092285 159.063446 63.736843 162.010025 17.56468 164.025269 132.849457 170.096512 469.025238 171.105286 283.589966 178.041656 42.573467 190.040466 43.03199 191.048584 266.517242 192.019897 573.147644 192.031921 64.495132 194.018951 65.53614 194.036209 954.872681 199.098724 604.701904 206.073257 1787.868652 218.035004 297.41449 219.046127 131.821014 234.068207 5496.941406 234.081406 36.354588 236.077347 98.200684 262.061981 2178.475586 END IONS BEGIN IONS TITLE=CCMSLIB00016264475 PEPMASS=508.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olodanrigan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)C(C(=O)O)C2 INCHI=InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36) INCHIAUX=GHBCIXGRCZIPNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264475 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264475 SCANS=534 91.056015 16158.475586 92.065002 111.279243 121.065186 67.193771 123.04248 44.424129 144.042099 230.919449 146.061066 323.171814 152.062164 823.243164 162.06778 94.275742 166.075729 286.327087 167.085281 13393.057617 167.099335 92.35672 176.072815 633.230713 178.086365 3406.626953 222.077148 926.16217 224.094513 133.257172 239.107712 202.884216 251.102097 318.902039 257.132324 797.624268 268.133942 1832.026855 312.118713 71.305595 314.139221 2062.320312 507.295502 68.493057 507.333282 22.169056 508.331696 59.160706 END IONS BEGIN IONS TITLE=CCMSLIB00016264476 PEPMASS=651.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Resiniferatoxin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(C)C12CC(C)C34OC(Cc5ccccc5)(OC1C3C=C(COC(=O)Cc1cc(OC)c(O)cc1)CC1(O)C(=O)C(C)=CC14)O2 INCHI=InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3 INCHIAUX=DSDNAKHZNJAGHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264476 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264476 SCANS=535 137.058517 108.240845 333.14743 177.85379 469.198608 268.702667 515.206238 61.510551 651.257507 1628.296143 651.290039 64.532059 653.262878 358.241547 END IONS BEGIN IONS TITLE=CCMSLIB00016264477 PEPMASS=629.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Resiniferatoxin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(C)C12CC(C)C34OC(Cc5ccccc5)(OC1C3C=C(COC(=O)Cc1cc(OC)c(O)cc1)CC1(O)C(=O)C(C)=CC14)O2 INCHI=InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3 INCHIAUX=DSDNAKHZNJAGHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264477 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264477 SCANS=536 38.971325 92.30619 41.045635 106.818649 43.025841 156.353348 55.059223 203.795822 69.036957 803.617798 69.073914 53.820553 77.041061 79.307678 79.056908 295.080383 81.073029 125.424896 83.051163 43.125679 85.029808 99.561638 91.055687 2437.830566 93.070641 331.574646 95.051346 126.251076 95.08696 101.852211 105.070168 335.809387 107.049622 166.005188 107.085457 614.796997 109.065201 525.838318 109.101906 250.520737 111.079971 142.421967 116.062424 51.048016 117.069885 279.77182 119.050079 49.23238 119.087166 352.033966 121.101738 327.110748 123.041679 167.48114 123.079788 144.996033 129.068634 105.732964 131.085693 83.590195 133.063904 284.964661 133.102051 120.350716 135.044418 101.827698 135.080887 724.42627 137.060059 1121.950439 137.073944 26.10417 143.085907 378.961151 145.065292 252.816849 145.101181 284.217499 147.079315 774.050659 149.095215 282.239807 151.076752 82.899345 153.07222 172.632339 155.086288 93.296074 157.064423 75.937408 157.102325 233.276779 159.04425 38.474991 159.080139 459.701141 159.11647 261.329681 161.096237 305.98819 166.074615 88.468529 168.090164 128.261642 171.082611 198.450409 171.115417 351.940765 173.062607 81.379303 173.096329 797.873474 173.133255 185.972534 175.077332 81.830185 177.092072 74.325691 179.082626 141.010696 181.100723 358.34201 185.095215 651.842407 192.093246 158.846802 195.11673 422.810944 197.092361 125.289101 199.11264 167.898926 201.091965 244.354965 203.106934 166.641861 207.115967 358.386047 209.095032 175.29422 209.105621 15.518048 209.133148 196.309814 210.101776 334.030426 213.127335 249.880356 215.106537 89.613205 219.117203 76.377762 221.093674 33.787006 221.132843 61.113205 223.113358 487.953125 223.148178 169.174835 225.092133 92.948921 225.128113 414.268951 227.105774 280.457031 232.12915 101.001984 233.138184 52.686432 235.112396 158.28273 237.164337 417.073669 239.143845 82.670349 241.160599 69.27607 245.096283 50.593719 247.149124 419.639679 249.132385 84.737434 250.136948 179.313629 251.145416 226.132065 255.100601 56.780064 255.175125 510.31308 260.118103 164.045746 265.158386 2258.751953 266.156311 303.295776 267.13855 150.261139 275.142487 276.690704 278.132812 129.744064 283.171387 1391.641846 293.154327 1412.530273 311.164917 1717.435669 311.18515 34.023026 329.175476 118.789566 430.220764 39.828182 END IONS BEGIN IONS TITLE=CCMSLIB00016264478 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACH-806 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOc1c(C(F)(F)F)cc(NC(=S)NC(=O)c2cnccc2)cc1 INCHI=InChI=1S/C19H20F3N3O2S/c1-2-3-4-10-27-16-8-7-14(11-15(16)19(20,21)22)24-18(28)25-17(26)13-6-5-9-23-12-13/h5-9,11-12H,2-4,10H2,1H3,(H2,24,25,26,28) INCHIAUX=WJSGOXONRXFGRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264478 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264478 SCANS=537 78.036293 1469.499756 79.044205 22347.494141 79.053589 143.262299 82.212616 11.773404 106.029411 2155.874023 123.054878 1590.459229 140.016418 6610.48291 164.983963 29.531921 165.011734 36526.226562 165.027939 76.398941 165.759415 31.354284 166.862946 30.881905 167.00766 729.06781 END IONS BEGIN IONS TITLE=CCMSLIB00016264479 PEPMASS=326.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dapiprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1N1CCN(CCc2nnc3CCCCn32)CC1 INCHI=InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3 INCHIAUX=RFWZESUMWJKKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264479 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264479 SCANS=538 42.047352 3559.292725 54.042511 92.395805 56.057693 219.932373 70.07019 35316.5625 70.07975 162.931 70.151588 13.298371 71.067444 256.758484 72.085045 303.884338 83.06263 127.49324 91.05674 4184.172852 97.077965 739.278198 117.057251 1243.163452 118.065552 11964.665039 120.079422 196.80513 126.684402 69.028427 129.06987 117.872757 130.065674 3489.003662 131.060989 195.869446 131.072952 6255.727051 131.084442 44.610268 143.073242 93.73613 144.081543 893.209229 146.096497 25192.976562 146.108566 182.510269 150.102509 1345.790527 158.095886 319.203705 173.108063 317.080811 174.11528 7490.115234 188.129791 262.76593 189.13829 40554.542969 189.156357 122.347778 END IONS BEGIN IONS TITLE=CCMSLIB00016264480 PEPMASS=511.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VP-14637 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnnn1N=Cc1cc(C(c2ccc(O)cc2)c2c(O)ccc(C=Nn3nnnc3C)c2)c(O)cc1 INCHI=InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3 INCHIAUX=BLUJRJMLDHEMRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264480 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264480 SCANS=539 55.026333 125.751114 57.052784 148.427582 77.042389 67.307777 79.021606 148.389236 89.040741 96.257629 105.035721 83.610741 107.050285 256.702209 116.058357 20.199919 119.047333 33.504524 120.044571 294.917297 122.061432 75.461182 133.050537 110.752853 139.055801 150.465469 151.053528 27.050974 152.062454 165.043106 153.068787 419.804901 155.085876 52.002239 156.043365 35.388485 159.071915 32.904945 161.068863 51.587139 165.069336 504.777344 167.086533 25.737202 168.053818 53.621948 169.062912 107.980499 176.062958 39.324894 176.082642 71.626884 177.067474 49.333458 178.080338 33.215343 179.274094 11.322898 180.090027 25.976238 181.063187 143.569061 183.081238 204.065216 190.065018 52.103203 192.08075 13.710999 193.051025 57.260933 194.059799 119.867157 194.071579 103.35997 196.075439 46.179443 204.078934 37.34568 206.057571 75.491875 208.073181 80.042435 210.067108 162.083893 210.089844 69.798485 211.074692 418.898834 220.048645 54.57769 220.077118 83.80291 222.051834 90.066902 222.091995 55.961716 223.078354 79.965401 224.070633 574.976501 231.078796 45.181053 235.086151 63.991814 236.070679 219.170547 249.068039 134.158234 251.093567 164.796097 252.080185 13.294835 264.106354 45.707802 285.092072 31.334833 286.098785 51.018017 288.097107 91.296684 289.087708 57.396873 298.086182 80.776146 302.121857 97.987602 313.114227 12.756469 315.119293 20.193321 316.09787 47.201965 327.114502 87.221878 330.110687 61.238533 343.102814 122.576828 345.126923 54.617458 END IONS BEGIN IONS TITLE=CCMSLIB00016264481 PEPMASS=407.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nandrolone phenpropionate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccccc1 INCHI=InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3 INCHIAUX=UBWXUGDQUBIEIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264481 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264481 SCANS=540 67.060005 559.657898 77.042152 368.527161 79.058289 1388.354614 81.072876 555.305054 83.051987 816.243774 91.056671 3317.689209 93.072334 707.089539 95.052261 110.20417 95.089531 221.784485 103.056091 417.566528 105.071167 13952.751953 107.049873 271.558868 107.086288 359.29245 109.065498 678.580444 119.086098 101.102081 121.065201 116.681793 121.102669 248.180252 131.085678 257.759949 135.11525 167.306259 141.068085 102.749847 143.086487 295.066223 145.099716 123.83065 147.116516 240.512466 157.101028 100.522995 161.097534 209.69191 163.109589 283.27121 171.118256 138.362961 175.14859 87.352242 183.11557 281.463837 187.147827 229.63765 197.135254 166.726547 239.179718 475.125397 257.191376 340.011261 275.199188 80.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016264482 PEPMASS=437.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-633 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O INCHI=InChI=1S/C20H28N4O7/c1-11(2)17(20(29)30)24-19(28)14(10-16(26)27)23-15(25)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H,23,25)(H,24,28)(H,26,27)(H,29,30) INCHIAUX=JFCXCBBSUORTNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264482 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264482 SCANS=541 41.037392 255.0121 43.017033 427.885559 43.053802 861.981995 44.012444 1072.894775 55.053986 1116.025513 57.033298 111.47139 59.050884 107.409279 65.038559 81.026802 68.048828 233.292267 69.033508 640.200806 70.028755 1002.338928 70.066208 149.003815 71.012772 224.404388 72.080612 5195.293945 80.013405 189.40567 83.047752 128.600525 85.064774 574.984009 86.059967 33969.390625 86.071129 144.890472 86.569397 11.835567 86.606308 17.431187 86.734978 31.382475 87.043274 112.355667 87.058075 185.253143 88.039589 722.544617 92.04953 207.914688 93.034599 186.103622 95.049606 207.61882 98.024368 1954.519409 98.060387 192.483505 99.092834 196.763657 101.059525 295.791748 103.037277 54.702839 110.02372 2599.233643 110.059608 182.750259 112.039085 1753.822632 112.075737 13158.025391 112.0858 143.692902 114.054901 771.499634 116.035233 292.146118 118.085869 819.616211 120.044334 34997.695312 120.053284 111.666695 120.780762 27.129126 124.038589 115.47139 124.075462 235.785568 127.085106 156.412888 128.071274 163.543304 137.014145 42.959793 137.070892 101294.789062 137.085663 775.677917 137.238434 36.808762 137.411194 153.115723 137.418716 78.088921 138.001129 19.520103 138.046188 10.417784 138.055862 314.945099 138.144012 21.479897 138.472321 24.253351 138.858276 33.897678 141.101395 161.196136 142.050446 337.791748 142.084656 323.482208 152.070602 4436.492676 156.065186 5106.751953 168.699036 58.323967 170.08197 640.787537 173.092758 94.377579 184.060913 1647.734009 187.105865 200.4384 198.075714 1081.386719 202.071518 215.164429 205.096146 190.143723 223.107574 173.795364 237.121857 1111.586548 248.142258 201.417786 255.133759 2291.021729 283.127869 813.9021 283.358795 20.479897 301.139709 8960.456055 320.124176 724.125244 338.134796 464.777069 437.201172 1365.235474 END IONS BEGIN IONS TITLE=CCMSLIB00016264483 PEPMASS=308.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Buflomedil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3 INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264483 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264483 SCANS=542 41.037571 154.287476 55.053787 97.838417 69.033157 769.961426 70.06498 537.810181 71.0494 171.258926 72.081276 78.645363 77.038223 255.356262 80.049187 105.322189 86.059395 268.095398 91.05394 539.475098 92.024811 120.999672 93.071228 131.612595 94.040031 127.710251 98.060486 486.646332 103.052765 311.229065 105.070953 143.775146 106.042267 185.839066 109.028687 102.999672 119.048454 153.741074 121.064163 795.485413 122.037621 92.418884 123.080688 293.25827 133.0634 91.03212 135.079895 137.484421 136.051163 540.987671 137.02269 675.782593 139.0728 203.77449 140.106873 1012.368713 150.032425 141.129791 151.078247 214.064575 152.047943 509.337067 168.074081 128.419861 178.061523 207.70993 179.107498 99.968201 180.040817 433.189178 181.086639 679.936707 191.106445 90.806297 195.064819 2873.961426 195.10434 167.480759 209.116455 262.130127 237.113266 3787.346436 END IONS BEGIN IONS TITLE=CCMSLIB00016264484 PEPMASS=315.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorcinadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1 INCHI=InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2 INCHIAUX=NCPBMOFVRBEVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264484 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264484 SCANS=543 91.038612 58.278656 91.046104 103.578537 91.054253 5224.0 91.061783 283.78183 115.054253 9634.378906 115.062531 298.232147 117.069862 20525.449219 117.081917 308.416992 117.135262 21.637081 117.989471 14.596831 118.417152 11.780463 199.074081 70.995483 END IONS BEGIN IONS TITLE=CCMSLIB00016264485 PEPMASS=362.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prenoxdiazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1 INCHI=InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2 INCHIAUX=PXZDWASDNFWKSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264485 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264485 SCANS=544 44.048771 352.0 44.525414 11.0 45.677265 11.0 55.05262 186.0 69.070129 258.0 70.06562 708.0 70.704811 11.0 98.037651 45.0 98.096657 13658.0 98.109016 124.0 98.6716 11.0 99.215271 21.0 99.453209 25.0 99.748543 21.0 99.829468 11.0 100.068138 14.0 104.063339 12.0 287.221283 11.0 339.164581 11.0 354.348511 11.0 404.683441 11.0 412.097717 11.0 445.552002 20.0 574.562134 11.0 683.903687 11.0 706.162659 11.0 819.400879 12.0 824.2995 11.0 875.370605 11.0 949.552734 11.0 999.179871 11.0 1052.71875 11.0 1068.594727 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264486 PEPMASS=382.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cimicoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(F)cc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23) INCHIAUX=KYXDNECMRLFQMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264486 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264486 SCANS=545 63.984798 104.277328 75.022888 239.034775 77.039902 72.921631 89.037781 39.346313 104.051277 73.806824 108.043839 110.832962 109.029106 65.360695 113.014069 28.220329 122.039955 68.246513 124.006744 95.59668 137.041351 39.270538 138.987564 45.551243 139.054825 107.814354 140.013428 53.134628 140.026413 795.037231 141.010254 448.048523 142.024216 161.613892 143.005127 50.905464 165.058609 95.360313 173.014648 357.010956 175.01326 75.516441 183.020218 93.248596 203.987732 531.881714 205.983459 111.962669 272.050781 39.943695 289.055481 28.616339 301.053589 207.346008 302.055939 54.25906 302.063232 483.424377 302.075165 69.746025 304.055878 164.410904 304.062317 30.216293 307.054321 245.584946 319.05954 29.163788 332.051392 168.063766 339.025635 51.139668 347.079529 90.380707 367.017944 1136.719116 368.015381 40.028126 382.042297 4491.59082 382.074738 54.766228 382.271454 16.323336 END IONS BEGIN IONS TITLE=CCMSLIB00016264487 PEPMASS=300.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FRENTIZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2 INCHI=InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=JHBWYQRKOUBPCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264487 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264487 SCANS=546 58.959579 32.814796 65.03775 68.055634 67.054771 20.239185 77.038292 366.144714 92.049942 162.318466 94.064476 214.637421 94.070526 47.861347 95.049477 131.547729 96.00222 174.612747 108.046371 17.837217 110.059525 162.852051 111.014046 511.921295 111.026527 36.172161 120.046356 140.649979 121.063126 23.41082 122.060822 50.937931 123.996986 75.956696 133.039597 92.315987 138.024384 2146.951416 138.031738 25.025024 138.039886 12.33576 139.007294 22.976444 139.022034 207.156845 149.016586 44.064178 150.024307 348.194702 152.016174 12.998239 154.031113 108.135017 164.002975 101.114594 166.019547 4433.396973 166.03627 17.536055 167.039734 17.753157 167.14798 11.817372 168.015396 118.074448 178.01326 32.676075 179.027939 39.217354 181.043121 7192.15625 181.054153 34.176903 181.06105 111.645775 181.766708 11.491683 181.955551 10.724266 182.03952 58.630264 183.040497 192.852737 191.99762 67.014549 192.008423 35.048988 207.021896 590.207825 208.01915 19.65118 END IONS BEGIN IONS TITLE=CCMSLIB00016264488 PEPMASS=415.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9061654 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc2c(cc1)C(N1CCN(CC=Cc3ccccc3)CC1)c1ccccc1CO2 INCHI=InChI=1S/C27H27FN2O/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-13,19,27H,14-18,20H2 INCHIAUX=JMNBNUMMQJHTOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264488 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264488 SCANS=547 152.060226 88.684143 165.069748 6350.23877 165.085358 72.035614 166.096741 42.633877 170.05307 125.281631 183.060242 637.054382 183.080109 31.301344 185.076355 7076.855469 193.066299 243.402649 193.088165 44.932243 195.059479 515.09198 212.061432 65.59494 213.071426 15673.318359 213.086456 68.762642 213.093201 70.308983 214.092804 36.042862 END IONS BEGIN IONS TITLE=CCMSLIB00016264489 PEPMASS=357.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pibutidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O INCHI=InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2 INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264489 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264489 SCANS=548 40.018337 135.077744 41.038113 244.975586 42.032734 649.190186 43.016163 116.125725 43.054283 368.969788 44.048752 1007.711304 52.017532 92.574852 53.037613 327.460693 54.034 173.868073 55.02898 130.766754 55.053967 1957.616577 56.049072 760.280334 65.03833 6065.10791 66.033768 125.078178 67.01725 160.766327 67.029297 925.310547 67.041306 1611.87207 67.046028 178.739899 67.054543 295.698547 67.988922 38.018208 68.012939 9706.290039 68.049103 1831.272461 69.05677 702.147583 69.069672 921.052979 70.029266 133.790314 70.064949 17731.265625 70.075691 113.897835 71.601349 15.449133 78.033615 1845.812256 79.873032 29.239452 80.049568 3780.672363 81.045143 189.466476 81.060608 233.67659 82.028343 109.754768 82.065125 9902.904297 82.0737 152.544662 82.078789 86.928032 83.059525 154.239456 84.08091 6944.069824 85.0886 594.502441 85.100128 18.586849 85.571877 10.287428 92.049576 21983.677734 92.058296 185.197693 93.033493 409.689026 94.028915 244.562439 94.065178 2958.821045 95.060043 645.157654 96.044273 15537.984375 96.080498 124.485542 97.523369 31.377169 98.096512 35030.25 98.109016 144.305206 98.113617 86.053757 98.184334 10.287428 98.653992 39.814308 98.663795 38.97023 98.774376 35.802315 105.043892 162.245239 108.044258 1236.669067 108.05603 128.652603 108.068329 3836.092773 109.076111 12610.966797 109.087044 409.627319 110.060066 5951.541504 111.102577 136.281219 112.10463 106.299423 119.061493 1581.390991 120.044144 6029.000488 121.076256 1807.156128 122.098137 189.74234 123.019096 230.712143 132.081558 262.945801 133.089111 422.454071 136.063858 162.053757 136.111862 286.645966 137.071274 2757.280029 138.055069 282.413147 147.056824 337.7659 148.038483 1535.987671 148.073883 355.430511 150.042938 649.429626 161.084457 112.32341 163.12381 128.059967 165.066116 17347.720703 166.201859 23.538874 187.000458 29.832512 191.117081 104.401154 192.126984 195.496674 193.133316 34402.039062 194.399094 20.347399 357.191315 497.166199 END IONS BEGIN IONS TITLE=CCMSLIB00016264490 PEPMASS=363.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mexazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COC2(c3ccccc3Cl)c3c(ccc(Cl)c3)NC(=O)CN12 INCHI=InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23) INCHIAUX=ANUCDXCTICZJRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264490 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264490 SCANS=549 77.037743 88.504211 98.99865 52.154606 105.058556 105.736977 113.015541 103.735451 122.999725 40.488834 125.015457 217.799957 129.717438 12.860751 130.051575 29.719564 133.05072 95.280746 138.007919 23.785454 138.994263 81.872704 140.026352 1729.382568 142.0233 180.551636 150.010376 496.709717 158.045395 76.889366 165.021133 518.785583 166.006256 240.910706 168.021606 46.894714 178.004349 100.545624 206.085648 48.245613 214.039505 91.59845 227.04895 97.161659 241.053482 99.65979 242.061874 63.09705 269.047516 75.17762 276.02124 57.470783 276.030548 61.810211 277.028503 181.237656 277.037628 94.954758 278.014648 57.603962 279.030792 64.892227 305.024048 6679.419434 305.03656 99.577866 305.048309 34.690914 305.061188 43.603256 307.021301 1153.776123 END IONS BEGIN IONS TITLE=CCMSLIB00016264491 PEPMASS=413.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162162 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1 INCHI=InChI=1S/C18H18Cl2N2O5/c1-26-15-5-2-10(6-16(15)27-12-4-3-11(23)7-12)18(24)21-17-13(19)8-22(25)9-14(17)20/h2,5-6,8-9,11-12,23,25H,3-4,7H2,1H3 INCHIAUX=JXKGTOUCNDDMOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264491 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264491 SCANS=550 55.017796 195.587296 65.037704 173.457001 67.054153 478.793213 77.038307 583.339722 80.024498 78.362289 93.034523 217.499557 95.049995 331.52652 108.020363 615.93573 123.043892 2213.053467 141.055115 426.042542 151.038834 15637.201172 151.050049 1137.337158 204.956497 105.58992 217.085556 114.407463 235.096588 9525.300781 235.11647 47.702858 329.013641 136.47348 413.065765 184.36142 END IONS BEGIN IONS TITLE=CCMSLIB00016264492 PEPMASS=418.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=A-80556 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1 INCHI=InChI=1S/C21H18F3N3O3/c1-10-4-12(25)8-26(10)19-7-18-13(6-16(19)24)20(28)14(21(29)30)9-27(18)17-3-2-11(22)5-15(17)23/h2-3,5-7,9-10,12H,4,8,25H2,1H3,(H,29,30) INCHIAUX=CQSCBORSOIETFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264492 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264492 SCANS=551 55.054951 15.251068 65.038368 26.393068 67.041763 26.647537 67.05423 75.176559 107.028053 39.597076 134.038376 42.106613 140.039978 16.488268 146.039948 120.427086 173.052338 50.113338 181.048706 17.250401 201.044678 15.163204 219.057175 19.930096 227.051483 16.525799 252.071259 11.950047 258.053223 18.531216 261.064575 21.601538 263.096893 16.813517 273.065216 13.377236 274.041168 33.917274 274.047821 141.073654 274.05307 21.943369 275.063324 25.439716 287.076965 25.549368 289.0737 18.51144 290.066315 109.495956 291.064667 14.377188 296.075317 78.12384 296.08606 12.555529 299.079651 17.266922 301.05304 53.57766 301.059479 273.317749 303.073059 126.320381 304.080627 13.713588 310.101074 12.050527 312.094604 153.305603 315.06723 50.538628 315.074493 1023.363953 315.080292 21.6943 315.090027 18.875093 316.082672 92.211792 317.054688 22.423426 329.092133 15.13412 332.093353 19.610556 332.101379 152.597015 333.100922 33.460266 337.111145 15.624808 337.116058 57.90884 339.109619 14.589562 341.047577 14.755961 341.053802 292.629608 341.060455 20.915129 341.088501 28.327032 347.063202 29.088638 355.101837 11.863944 355.107544 21.696581 357.121582 2483.743164 357.149811 14.356536 357.163971 12.328147 358.073273 22.763018 358.078918 60.780819 358.087402 20.20886 358.121765 85.142265 358.139221 19.122931 359.066711 31.107313 376.089813 148.226761 376.100067 31.459621 383.103638 15.512444 400.128479 15.566261 401.10968 48.930584 END IONS BEGIN IONS TITLE=CCMSLIB00016264493 PEPMASS=357.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159770 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1 INCHI=InChI=1S/C21H28N2OS/c1-16(24)21-20(17-10-5-4-6-11-17)23(15-9-14-22(2)3)18-12-7-8-13-19(18)25-21/h4-8,10-13,16,20-21,24H,9,14-15H2,1-3H3 INCHIAUX=NLHSAORUHYEBFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264493 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264493 SCANS=552 42.033188 560.59259 44.980854 103.507912 56.049217 176.877457 57.056686 202.557419 58.043961 33.001945 58.052979 110.28466 58.064781 47746.734375 58.073982 527.573059 58.533474 21.696505 58.763283 24.494619 58.769436 24.038612 59.062531 216.844604 59.288326 16.858496 70.065002 131.146027 72.080963 1859.310913 86.096443 3176.98999 86.109169 117.416862 94.064995 724.483276 109.010643 90.888054 118.065392 85.300026 130.066727 220.133301 131.073593 185.8694 133.086258 21.860062 136.022034 317.039337 137.028885 637.856689 149.028702 386.187073 152.053406 840.548706 164.053024 272.48761 164.059738 36.575954 178.067749 134.244003 209.110626 142.829193 357.198975 116.744339 357.206818 17.801569 358.19693 41.895744 END IONS BEGIN IONS TITLE=CCMSLIB00016264494 PEPMASS=416.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thiocolchicine. [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2 INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264494 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264494 SCANS=553 43.017555 130.411316 60.043823 62.778984 61.011211 65.807915 91.0532 35.391766 93.057144 47.454746 95.069344 55.368587 115.055061 63.635571 121.065117 69.448341 131.048767 37.819523 147.043564 42.319233 153.038025 66.158371 158.059738 42.786629 159.043213 36.366833 160.073486 49.255348 165.07756 47.174862 168.048065 55.177952 176.07103 82.893318 179.070602 41.772118 181.085831 69.926598 192.052185 66.537903 193.084442 66.559326 195.046844 50.083149 195.083984 44.524204 200.081238 37.370632 203.094742 39.466553 205.086014 52.055805 207.080566 39.051407 207.100296 88.715027 208.086533 45.876045 209.056458 48.452908 220.088013 74.415489 234.113647 302.364563 235.075394 43.073383 236.082443 82.499718 236.106873 57.270782 238.058884 52.053135 242.08876 41.434071 245.10173 44.069599 248.082916 67.957596 250.09816 78.721176 251.072632 38.226212 251.094925 40.632309 251.104538 212.728683 251.112564 93.828644 252.081787 36.756199 255.103073 93.667282 256.100494 48.569916 263.072144 83.053322 263.094391 55.334591 267.101044 428.281708 267.125732 52.463871 268.05722 37.916771 268.096344 110.180122 269.119171 141.319809 271.133728 62.114285 277.086853 54.627796 277.11142 52.766777 278.098572 67.198837 279.06427 39.548851 279.100494 243.977325 279.107117 47.277184 280.109955 98.816849 281.059631 36.248417 281.079132 43.706978 281.116364 282.998901 282.123291 775.42334 283.073486 51.413666 283.081238 115.026016 283.095306 60.563362 283.119537 74.8685 284.129364 190.903275 286.06665 88.183937 286.146088 210.876572 293.103882 37.664989 294.085358 35.333176 294.112061 109.534058 295.075714 42.377644 295.097168 575.925781 295.118073 162.501358 295.125061 70.346619 296.091797 132.626999 296.110077 42.713493 296.128876 174.98735 297.113159 82.658646 298.101227 413.719696 298.139282 68.499207 298.145111 483.683289 299.07135 76.929543 299.112823 61.060085 299.118866 60.923149 299.12854 37.331619 301.087372 256.276031 308.126648 275.434418 308.13382 37.725002 309.113098 324.214996 309.123047 37.650124 310.092255 104.088097 310.119873 1119.872192 311.073853 137.946335 311.117188 101.752274 312.072479 61.384312 313.117004 86.990585 314.08844 57.969772 314.096771 347.17218 315.106842 47.841576 316.060852 35.28072 316.070374 55.041023 316.09549 51.494827 316.111908 89.062645 318.096405 107.228516 319.119934 56.619457 323.145233 52.81039 323.153046 38.455791 324.105713 45.861099 325.130829 51.708916 326.08902 262.313324 326.099731 587.317932 326.139435 531.227661 326.154205 42.891384 327.066406 116.076591 327.144257 596.462036 327.163574 39.346676 329.120911 433.235382 330.090515 72.868019 334.1073 43.686352 336.126495 83.081573 338.103882 52.506081 340.10083 194.386581 340.15094 51.43898 342.094025 276.142303 342.104279 57.898182 342.120544 39.296864 344.089264 117.275505 344.098511 136.682373 345.116089 50.944717 346.108124 55.978981 346.147858 67.154633 353.126068 34.079094 355.115448 36.710674 355.126526 41.060253 356.132416 400.295898 357.115784 691.100586 368.094757 58.233192 368.151184 155.457916 370.144012 85.907684 374.142151 2008.033813 375.136902 36.249405 398.143341 103.040924 416.146423 60.921627 416.155975 190.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016264495 PEPMASS=438.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thiocolchicine. [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2 INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264495 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264495 SCANS=554 362.134888 23.128345 380.090759 23.930531 410.143524 83.233276 422.103638 25.823011 438.132874 135.290115 END IONS BEGIN IONS TITLE=CCMSLIB00016264496 PEPMASS=345.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10558285 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC2C[S+]([O-])c3ccccc3C2=NN1c1ccc(Cl)cc1 INCHI=InChI=1S/C17H13ClN2O2S/c18-12-5-7-13(8-6-12)20-16(21)9-11-10-23(22)15-4-2-1-3-14(15)17(11)19-20/h1-8,11H,9-10H2 INCHIAUX=HLHWQIOXHCZLNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264496 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264496 SCANS=555 90.032463 60.312145 98.999352 235.095078 104.050522 41.031342 109.007965 48.654354 111.000938 182.059891 125.002106 118.469872 126.010597 555.928345 126.994179 24.5002 129.071091 57.230541 130.064774 337.88736 138.010361 38.811806 139.005203 124.488861 146.019135 51.210331 149.029785 111.247421 161.024963 65.163887 162.038986 92.59346 166.041 305.445892 174.036911 192.068832 178.043518 34.271599 187.020569 172.506165 202.030594 401.001465 217.043137 83.280548 250.052643 37.910534 268.010101 69.537552 299.041565 228.340103 312.023468 27.845156 327.034088 33.407829 327.040924 38.694 328.044128 432.946289 345.046082 216.710266 END IONS BEGIN IONS TITLE=CCMSLIB00016264497 PEPMASS=348.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=86283-81-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3 INCHIAUX=IVJOAORQVUYFDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264497 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264497 SCANS=556 39.022041 107.358665 41.037651 259.226318 42.033321 99.830063 53.037354 180.054703 55.017685 875.195007 55.053928 3469.753174 57.06987 1598.607666 58.028488 13826.382812 58.035744 272.299805 67.054001 1453.046143 69.069832 1044.010498 70.0644 309.259735 73.053131 42.491856 74.060638 173.978714 77.038544 2017.385986 79.054359 4803.744141 79.740334 11.207516 81.069794 4009.581543 82.082382 97.09478 83.085686 3058.12207 85.064629 503.069092 86.060486 905.104431 87.043976 315.052216 91.054115 5180.009277 93.069977 10659.391602 95.049446 237.165771 95.085579 3931.693604 97.064384 269.675598 97.101082 258.809601 98.096626 407.787201 100.074974 371.548218 103.055122 268.826721 105.030724 120.357834 105.036194 101.60376 105.044243 64.264717 105.069794 6311.54541 105.815125 71.227966 107.085419 5678.211426 107.093567 213.370407 109.063698 354.691864 109.101234 755.693542 111.080078 331.295624 112.110321 116.924011 114.091316 4729.982422 117.069824 626.150757 119.048279 119.39624 119.085693 5370.529297 119.096626 64.07682 121.064026 742.551208 121.10125 3239.07373 123.08075 590.195007 125.09684 292.924011 128.061142 253.357834 128.105896 259.168274 129.071182 326.526093 131.085449 1601.766968 133.101486 4265.270508 133.113434 73.640503 135.080078 370.752228 135.11705 2516.101562 140.106232 951.367004 141.069443 485.215485 143.085541 1074.763916 145.101196 2650.824463 147.116806 2652.557129 149.09584 1002.363647 149.133301 219.772034 151.112091 268.749908 154.122269 712.55072 155.084885 485.582458 157.101715 669.253296 159.079483 131.01712 159.117111 1101.233398 161.095566 637.160217 161.132782 1716.085815 163.111496 1714.881348 166.122635 307.789154 169.099304 538.25824 171.116959 612.073486 173.095978 155.884766 173.133255 473.146149 175.111099 479.464752 175.145905 215.734451 177.127151 435.465576 178.119888 124.340706 180.13913 827.368042 182.155228 250.038406 183.115936 999.626221 185.096817 104.226303 185.13443 174.14386 187.147827 76.49102 189.127594 255.826736 192.137985 846.417114 194.154541 873.584106 195.117096 163.054703 197.133362 707.639099 199.113083 80.339874 199.148819 230.812103 201.12886 348.279358 203.181335 81.188728 206.154251 349.579987 208.169327 476.309418 211.110107 144.360321 211.149216 274.976227 213.163452 873.095459 215.141998 99.226303 215.179337 2458.46875 216.137909 98.943634 223.14653 278.870972 225.125916 428.741486 225.163147 879.015869 227.141678 144.243423 229.124496 106.963257 229.159073 121.51049 229.191406 471.177979 232.169266 699.039307 239.179077 3956.868652 241.169128 227.619217 244.178711 91.263885 249.164383 1552.419312 256.166992 105.848854 257.189545 4526.395996 257.200684 201.120087 267.173889 2479.850586 267.185486 260.01413 270.224945 151.380783 285.184784 878.163696 288.231232 1938.320068 298.216492 1055.342651 316.227966 332.79071 348.252991 41749.300781 348.273346 374.945282 349.444794 16.358664 349.598663 12.0 349.774872 14.566179 350.128601 48.811275 END IONS BEGIN IONS TITLE=CCMSLIB00016264498 PEPMASS=421.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Desethyl kbt-3022 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1 INCHI=InChI=1S/C23H20N2O4S/c1-28-17-9-5-15(6-10-17)21-22(16-7-11-18(29-2)12-8-16)30-23(24-21)19-4-3-13-25(19)14-20(26)27/h3-13H,14H2,1-2H3,(H,26,27) INCHIAUX=KJSPVPWIMGZXOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264498 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264498 SCANS=557 78.035362 215.819733 80.049271 1099.766357 94.029869 47.366909 105.044487 865.433655 107.061081 279.495789 121.065758 191.575043 122.005501 337.832794 123.014 344.352112 140.0168 88.201744 151.02066 132.0923 151.050522 114.705948 162.014618 79.912048 177.033264 130.693176 185.042557 106.382004 195.07843 133.9095 208.033096 103.431351 211.076202 108.710304 212.029999 90.339043 223.077438 240.418579 225.037506 149.105087 227.047882 117.89492 238.098068 465.512634 240.058563 572.551208 241.02919 184.122208 242.069214 119.731789 255.048187 197.169525 256.05423 858.415833 270.070709 481.337067 271.078369 1166.016113 296.075836 143.364883 298.091553 601.665466 304.076355 109.399132 310.089996 156.802612 319.090027 239.268219 330.080231 66.332657 331.087799 462.03891 333.104126 735.948547 336.103668 290.684753 347.083801 268.437744 348.108002 181.37561 349.103912 97.530045 359.084198 83.590134 360.093109 1118.029175 362.108582 3310.847168 363.078613 113.349785 375.11615 17262.462891 375.137146 107.339043 375.161865 38.810749 377.098694 155.829575 377.132294 11035.978516 377.149353 137.846527 403.11203 423.553406 406.098083 1553.561523 421.121582 10478.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016264499 PEPMASS=512.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talmetacin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21 INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3 INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264499 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264499 SCANS=558 41.190334 11.0 48.588387 11.0 59.042744 11.0 109.519585 11.0 110.998894 114.0 112.996773 116.0 129.742859 11.0 133.318268 11.0 138.993988 2593.0 139.002945 154.0 139.025177 125.0 139.989807 109.0 140.991348 476.0 141.831802 24.0 151.620499 11.0 159.078278 135.0 173.021439 737.0 173.027832 112.0 312.073395 112.0 314.068726 67.0 450.138733 60.0 483.317871 11.0 497.466125 11.0 513.102051 54.0 627.091125 11.0 751.921936 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264500 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-9SM330O97X [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(N1Cc3c(C1=O)c1ccccc1cc3)C2 INCHI=InChI=1S/C20H22N2O/c1-21-15-8-9-16(21)11-17(10-15)22-12-14-7-6-13-4-2-3-5-18(13)19(14)20(22)23/h2-7,15-17H,8-12H2,1H3 INCHIAUX=RCJGTDKFZCRBAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264500 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264500 SCANS=559 41.047131 412.974915 42.042633 1239.864136 44.057652 564.539368 51.029118 253.342148 56.054966 464.642426 57.063137 3425.457031 65.042641 541.350525 67.058418 5201.863281 68.052902 632.22168 69.074104 720.844604 70.068909 696.795837 77.041656 10949.444336 77.053024 78.257065 79.056267 165.633362 82.06826 801.444031 91.056427 8576.435547 93.071983 9890.368164 94.066833 253.806717 95.050659 368.953003 95.0868 983.414368 96.082443 2166.779785 98.097961 8109.974121 98.10482 123.55735 105.046249 370.907776 108.08139 98.09536 109.088402 395.882111 115.054626 399.415588 124.113106 2358.746338 129.071869 149.711349 140.063644 129.860764 141.070053 10723.945312 142.354095 40.498714 153.057068 241.838303 155.049881 326.976593 166.064438 188.877594 167.05014 98.440079 182.059967 581.379944 184.075943 15366.614258 192.077011 122.070877 194.096039 183.356964 196.07576 3730.626221 196.102036 44.418167 207.104202 168.056061 210.090714 871.743286 220.075592 508.331879 222.091385 1338.539429 235.09993 375.217072 276.138214 16082.466797 276.155518 181.446747 307.179962 1738.151123 END IONS BEGIN IONS TITLE=CCMSLIB00016264501 PEPMASS=777.693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-thyroxine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) INCHIAUX=XUIIKFGFIJCVMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264501 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264501 SCANS=560 350.976898 74.57515 448.840973 33.403728 450.872253 58.146103 633.742554 105.58223 633.765564 304.404572 731.659119 66.569862 731.687866 3216.74292 777.69635 76.179153 END IONS BEGIN IONS TITLE=CCMSLIB00016264502 PEPMASS=430.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163328 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1 INCHI=InChI=1S/C21H24ClN5O3/c1-4-29-18(28)14-7-5-6-13(10-14)12-30-17-9-8-15(11-16(17)22)27-20(24)25-19(23)26-21(27,2)3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26) INCHIAUX=ULQOBYILCHQFDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264502 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264502 SCANS=561 42.043327 394.816528 43.038033 644.045227 56.055202 118.054482 58.038551 129.405975 58.070587 19957.453125 59.067898 133.094101 60.061134 984.2724 68.027847 175.876175 83.063278 1140.238281 85.053093 505.289551 89.040543 159.495132 90.048325 2014.33728 100.088577 5724.180664 100.10025 39.207859 108.048836 111.376259 114.004639 71.485222 115.019142 597.562439 118.042358 5893.962402 118.066048 99.66832 119.06913 62.128777 125.082985 924.327393 135.043793 1016.027222 142.006058 326.564636 146.060455 205.534744 160.057999 113.831764 163.076981 901.241394 168.009323 771.669495 169.015793 1022.968567 183.041275 221.881287 185.03595 1715.787598 193.003098 77.985138 198.088837 63.316822 208.039139 724.481934 210.03009 2308.705322 211.024826 230.353882 221.070572 44.227673 224.070175 121.113754 249.064026 264.089325 264.101318 96.683174 267.089569 2858.289062 270.111755 199.223999 285.041901 1828.277588 289.065887 189.33168 303.056244 190.020325 310.038879 312.351654 312.136108 89.5298 320.078552 111.014862 325.074738 474.297485 327.065308 6731.276855 330.089417 122.821861 343.092133 75.727753 346.120575 795.288391 348.110229 3312.721191 348.14566 142.920914 350.096924 116.584122 350.109222 698.743286 367.092773 121.391121 371.116058 3490.771973 373.10733 5253.44043 402.133972 159.925873 413.136749 663.351379 430.164459 5448.960449 430.191956 154.485229 END IONS BEGIN IONS TITLE=CCMSLIB00016264503 PEPMASS=338.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Propanidid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1 INCHI=InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3 INCHIAUX=KEJXLQUPYHWCNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264503 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264503 SCANS=562 23.48727 24.5697 39.034985 68.584694 41.047169 66.040962 43.026623 461.92514 43.062675 178.091721 44.021404 772.661072 44.057854 1848.575317 46.071957 48.400658 56.055191 70.47123 58.070606 8571.740234 58.080425 20.00095 65.042747 104.593765 67.058357 46.323662 72.047981 3711.509277 72.084549 2279.26416 72.122971 13.471251 72.655037 17.045336 74.100014 1418.467896 74.10453 87.240211 75.108513 24.805363 77.042061 680.796814 79.057648 568.275391 86.062492 1901.669312 86.068283 14.030533 86.098877 1260.681152 86.10453 102.729523 87.060127 14.82863 91.056061 934.56604 93.071396 204.139328 94.043449 99.555168 97.066925 28.219973 100.077225 3336.389648 100.083878 15.937622 100.089729 12.141876 103.054794 125.002853 105.034798 101.44455 105.046852 20.388355 106.042213 527.105103 111.081039 50.251934 114.092598 436.510925 115.100258 940.835876 117.033401 34.822742 119.048813 126.883911 121.065514 2459.095459 122.037025 418.155914 123.081406 76.397224 124.053116 92.144844 131.049408 33.376057 134.037033 59.647301 135.04451 745.032288 135.057358 27.381685 137.059937 5214.691895 139.074768 32.398853 147.045471 78.725029 149.059814 4491.39209 149.069351 24.206245 149.074173 139.574585 151.039307 46.525166 151.07518 140.864182 153.054565 78.589531 159.079193 25.451025 163.038101 83.753067 167.070129 2043.940063 177.054672 1690.787842 178.063431 26.178387 180.042236 195.365005 182.054474 147.752197 195.057159 18.169062 195.065262 759.029846 222.086884 254.955231 222.092697 78.280495 224.103714 705.566345 237.111969 470.338928 238.119507 36.107082 250.142487 105.864204 296.149353 219.71843 338.19635 13.417899 339.197937 16.994272 END IONS BEGIN IONS TITLE=CCMSLIB00016264504 PEPMASS=360.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Propanidid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1 INCHI=InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3 INCHIAUX=KEJXLQUPYHWCNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264504 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264504 SCANS=563 72.084068 326.524841 94.064781 677.707336 114.091202 55.814835 137.082199 267.978119 159.041901 294.473022 230.092239 381.215576 231.0625 412.858398 242.113098 48.887302 245.076309 67.077858 246.086258 999.349304 247.086151 54.465054 274.14679 59.858719 286.142242 17.911592 300.122559 66.011887 318.128998 337.30603 330.167725 33.946762 360.060516 11.500001 360.178101 3173.815186 END IONS BEGIN IONS TITLE=CCMSLIB00016264505 PEPMASS=371.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telenzepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(cs1)C(=O)Nc1ccccc1N2C(=O)CN1CCN(C)CC1 INCHI=InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25) INCHIAUX=VSWPGAIWKHPTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264505 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264505 SCANS=564 42.032795 3977.408203 44.047729 72.262909 56.048626 1192.400391 58.064072 1834.021484 58.069595 82.513275 68.048714 45.132099 69.990097 63.498692 70.02655 135.208694 70.045837 47.6413 70.05191 107.583397 70.064552 88809.695312 70.074226 2185.452148 70.189148 56.134289 70.267059 51.228355 70.307457 261.654724 70.311775 188.747345 70.454781 24.092054 70.465118 16.897955 70.552727 20.89509 70.647499 46.884701 70.686493 44.475353 71.023651 22.694607 71.06192 389.293915 71.184677 16.533926 72.080017 195.511734 82.063774 719.750671 84.080124 177.402237 92.049561 70.516571 96.06813 140.127731 97.075455 754.476135 98.058464 149.525711 98.083366 10690.479492 100.097687 102.797585 101.106491 90.640747 111.091019 500.926514 113.027283 42.226135 113.046684 42.302929 113.099815 83.693939 113.106842 36297.3125 113.118889 310.992676 113.416039 31.392824 113.422729 11.383728 113.801079 15.142862 113.877701 11.536207 114.609627 22.916729 115.043678 17.103432 124.098366 81.36628 133.039185 71.972687 139.085663 210.082825 143.060577 84.325989 184.021042 76.89521 186.035721 134.808365 200.050003 59.438084 201.044525 64.809692 227.060349 102.10627 229.043732 718.75354 231.059158 254.810074 239.120346 34.395226 243.057144 156.173508 253.04512 85.449272 271.052979 608.71405 314.095123 427.099823 371.153229 9337.630859 371.174347 55.453117 END IONS BEGIN IONS TITLE=CCMSLIB00016264506 PEPMASS=294.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GALDANSETRON [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20) INCHIAUX=ZRIRTEMBXFFOGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264506 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264506 SCANS=565 42.03273 1236.484619 53.037727 1267.69104 53.682888 22.088966 54.032516 4381.29834 55.017445 71.93998 67.053093 284.353088 68.048592 3552.716064 80.049019 6686.60791 80.058807 141.022781 81.045082 113.021851 81.056625 300.320465 83.059586 639.761169 91.052528 316.730103 94.064095 763.068665 95.011841 25.305792 95.059845 42424.980469 95.066429 65.427971 95.071426 256.377777 95.664261 18.448792 96.05674 243.948395 97.075653 681.721191 109.075127 195.340759 115.054871 258.660248 117.056175 133.02713 118.067131 101.069611 121.075333 6129.791992 121.088577 67.083313 127.052841 33.71767 128.04892 420.296326 128.056 65.88369 131.072296 418.990021 135.091187 272.894989 137.068512 246.299179 143.07225 535.936523 144.080322 7800.904297 145.075806 170.759399 146.096573 489.290741 146.125153 17.924726 149.07077 17590.714844 149.950516 52.104801 155.071777 227.766983 157.087646 324.475494 158.096863 625.610901 169.088974 194.858429 170.095383 2089.746338 172.0755 271.067688 180.07988 459.015808 182.096329 578.107178 183.068054 987.367188 184.11203 476.945557 194.0952 173.890472 198.090851 5285.741699 198.107651 94.479637 199.117218 11.265623 200.086197 44.333549 200.106796 7979.343262 212.10704 719.940796 235.120773 128.696091 236.107864 2242.290527 236.117691 176.940384 253.132324 185.098557 266.162445 224.772308 276.146484 494.462372 294.159698 24144.339844 294.178619 224.40155 END IONS BEGIN IONS TITLE=CCMSLIB00016264507 PEPMASS=443.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=V116517 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncc(C(F)(F)F)cc1)N1CC=C(c2c(Cl)cc(C(O)CO)cn2)CC1 INCHI=InChI=1S/C19H18ClF3N4O3/c20-14-7-12(15(29)10-28)8-25-17(14)11-3-5-27(6-4-11)18(30)26-16-2-1-13(9-24-16)19(21,22)23/h1-3,7-9,15,28-29H,4-6,10H2,(H,24,26,30) INCHIAUX=BMWVHVOIXZOJTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264507 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264507 SCANS=566 82.064499 103.423759 143.014236 83.462723 143.072876 107.497231 145.050949 84.828346 146.020096 373.987183 163.051041 93.145493 172.075485 61.242817 174.031647 69.627106 178.041962 109.03038 179.012512 82.823227 180.014343 62.469578 180.020935 401.908966 183.043198 54.766724 189.027466 2373.923096 189.042511 95.441711 195.043365 1190.400024 197.038727 117.121132 207.036194 139.791367 207.046478 743.000305 211.039062 66.842026 218.054428 185.87709 226.063293 8747.55957 226.077332 143.189987 226.096481 41.60614 228.060226 1867.775391 238.062561 2650.334717 240.057404 533.21405 255.089539 1314.656738 257.085785 191.19725 281.062195 211.518066 281.069244 835.331665 END IONS BEGIN IONS TITLE=CCMSLIB00016264508 PEPMASS=443.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alnespirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2 INCHI=InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3 INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264508 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264508 SCANS=567 43.017155 58.490166 55.016628 342.417816 55.053185 93.514229 57.031883 228.662216 59.012352 101.839561 65.037842 87.303963 67.053391 493.426727 70.063881 62.487743 72.0802 352.700165 77.03801 1186.834595 79.053314 2266.4646 81.03273 26.265802 81.069206 1217.276489 82.194778 44.948627 84.042969 50.169094 84.079552 68.970734 86.096413 103.092278 91.053612 995.077759 92.063118 69.163452 93.069702 278.611969 95.048759 265.176453 95.085251 1186.848022 95.09153 30.967257 98.059273 95.283737 100.11026 45.34407 102.044983 86.117653 103.05378 3569.218506 103.068626 47.98774 105.041222 42.211998 105.062027 38.213932 105.069359 12730.612305 105.082298 110.230164 105.808884 14.668696 106.053383 18.591751 107.048531 5110.731445 107.057266 61.788414 107.086136 243.319199 109.063843 1428.442993 109.1007 612.887939 111.043388 69.891029 112.112404 68.921188 114.127975 315.536682 115.054184 317.624207 115.0606 71.880806 117.069778 362.976013 118.039169 36.818283 119.048744 192.92453 120.056908 1379.561035 121.028633 77.528046 123.043625 738.768616 123.080437 545.026001 124.11219 102.299042 124.484138 19.133974 125.06115 40.114822 126.091537 116.615906 127.055084 60.132938 131.049194 514.534668 131.059845 18.943197 133.040176 22.287027 133.064453 1913.800781 134.095596 58.825493 134.958069 36.857426 135.04425 160.862228 135.079926 18949.056641 135.088089 67.812531 135.093018 216.608521 135.098419 24.727802 137.060074 516.796448 140.106766 630.148743 140.117554 10.615458 145.063965 167.947708 148.051437 791.42218 148.060181 48.505329 150.091705 39.499786 151.074203 197.765366 152.106415 1481.161865 152.115326 45.613804 161.059006 148.164566 163.060349 35.93235 163.066177 36.747543 163.075195 36893.488281 163.088272 152.277191 163.171188 12.582519 163.19548 12.166318 163.456207 13.956545 164.027374 21.764565 164.070358 17.184248 164.461044 31.26893 168.102005 928.256531 180.101791 982.488037 222.149078 3133.453369 279.19931 38.969849 279.207733 66.69828 281.222931 1366.370972 293.218903 90.191727 307.235565 90.986725 308.241302 29.325277 401.236908 49.459763 443.213959 40.060307 443.290497 14141.594727 443.31424 75.764877 443.320435 31.533358 443.730927 16.192364 444.073425 17.142473 444.319061 66.070595 444.898438 15.56111 445.292969 123.487915 446.423279 10.683788 END IONS BEGIN IONS TITLE=CCMSLIB00016264509 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzofurodil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(C)OC(=O)CCC(=O)O)oc2c1cc(C1=CC(=O)OC1)cc2 INCHI=InChI=1S/C19H18O7/c1-10-14-7-12(13-8-18(23)24-9-13)3-4-15(14)26-19(10)11(2)25-17(22)6-5-16(20)21/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,20,21) INCHIAUX=URIZBPYQIRFMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264509 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264509 SCANS=568 43.016617 215.523209 55.016582 237.869202 73.027557 497.356232 101.02298 288.757111 141.070175 322.916382 152.061874 260.457825 154.075806 102.271095 158.074188 112.645035 169.063721 188.812531 169.101517 129.569901 183.079712 119.579384 184.087738 120.794563 185.057465 100.803795 195.080475 292.766357 197.095551 698.092041 198.064865 92.92511 213.057312 246.941925 213.091492 500.748627 241.085983 2043.829468 242.095062 308.720306 303.087402 28.728907 END IONS BEGIN IONS TITLE=CCMSLIB00016264510 PEPMASS=335.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emopamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3 INCHIAUX=DWAWDSVKAUWFHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264510 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264510 SCANS=569 41.036922 70.377914 43.05431 32.284416 44.048187 2012.760986 51.021473 57.548531 58.063984 1001.350464 69.069077 72.578972 70.064926 295.628662 77.037903 2814.921387 77.04586 65.639175 79.053413 3880.78125 84.080017 241.532333 86.095932 1108.888428 91.05368 1978.033447 91.060715 56.408356 93.069519 23.974901 95.0476 94.439606 96.079956 81.631775 103.053719 2848.014893 103.064568 25.707857 104.049789 55.148914 105.035408 22.602268 105.044159 144.882477 105.069519 25614.066406 105.08223 182.907394 105.232742 23.064753 105.695335 10.208493 105.97802 22.835438 106.006386 14.114779 106.078697 20.659594 111.089882 44.989388 115.053062 45.035744 116.04847 757.16626 116.057579 78.119766 117.069466 753.029297 119.086906 42.873478 120.080605 213.086792 129.068039 199.071747 130.064011 540.820374 131.085571 693.907349 134.096008 708.449951 136.111633 94.305122 141.067383 73.813942 143.072983 285.973999 144.08638 50.179237 148.113617 101.501144 157.086273 31.954918 158.095825 751.494812 158.105042 64.207764 162.127975 65.343872 170.093948 87.712646 174.126801 117.2519 183.118027 28.996447 188.133133 87.256889 200.141937 230.724976 201.138702 2942.05249 204.174469 330.216003 231.18512 311.009247 243.185333 1545.069458 244.185287 68.970238 266.190765 310.71524 266.198944 59.139591 267.292114 17.583656 292.186096 30.90122 293.201019 176.753479 308.238556 44.731838 335.247955 7390.940918 335.266174 89.468292 336.271545 39.755604 END IONS BEGIN IONS TITLE=CCMSLIB00016264511 PEPMASS=400.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=11beta-HSD1-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(-c2c(Cl)cc(F)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F INCHI=InChI=1S/C18H14ClF4N3O/c1-18(2,27-15-13(22)7-10(21)8-14(15)23)17-25-24-16(26(17)3)11-5-4-9(20)6-12(11)19/h4-8H,1-3H3 INCHIAUX=RLMHTTIIAURQCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264511 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264511 SCANS=570 34.569778 10.793972 42.03297 192.899689 56.035473 221.367081 68.048592 1998.637817 70.063538 154.84436 97.075043 974.278992 170.016174 1706.440308 190.077744 16291.079102 190.941544 25.291498 191.07431 319.652679 218.108551 3005.675049 224.038025 9142.517578 224.059036 152.392273 225.046829 36140.65625 225.065186 174.281601 227.043869 5673.123047 238.054443 27648.861328 252.069916 19517.533203 252.082947 102.366615 253.037537 44.467388 253.078384 80459.085938 253.096802 1352.767578 254.066864 3044.524414 254.327301 52.623032 254.766327 36.613136 255.093231 137.748993 END IONS BEGIN IONS TITLE=CCMSLIB00016264512 PEPMASS=263.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adriforant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CCN(c2nc(N)nc(NCC3CC3)c2)C1 INCHI=InChI=1S/C13H22N6/c1-15-10-4-5-19(8-10)12-6-11(17-13(14)18-12)16-7-9-2-3-9/h6,9-10,15H,2-5,7-8H2,1H3,(H3,14,16,17,18) INCHIAUX=ISBHYKVAFKTATD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264512 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264512 SCANS=571 33.228111 11.0 33.890514 11.0 55.053261 208.0 67.027718 71.0 98.986679 11.0 119.059486 55.0 121.064384 97.0 121.074753 93.0 178.110062 109.0 192.125732 77.0 204.124115 95.0 207.135284 147.0 232.156387 258.52655 263.199493 85.0 308.949432 20.0 321.722412 11.0 387.622955 11.0 824.768494 11.0 869.639038 11.0 931.027771 11.0 940.560242 11.0 968.529663 11.0 1076.348999 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264513 PEPMASS=306.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=139191-80-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21) INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264513 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264513 SCANS=572 55.052593 248.930099 65.038231 174.633072 67.040581 213.518356 81.043816 1538.960571 82.064278 191.458862 104.048744 922.987305 104.058006 90.794128 109.075844 2405.161133 120.04335 1013.666565 124.084457 102.763229 198.090637 2160.549072 306.15564 380.173431 END IONS BEGIN IONS TITLE=CCMSLIB00016264514 PEPMASS=358.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BALSALAZIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCNC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1 INCHI=InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26) INCHIAUX=IPOKCKJONYRRHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264514 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264514 SCANS=573 75.022354 29.391663 76.030113 101.543831 90.042969 43.097721 91.017487 718.401733 103.016632 57.317963 104.025772 341.655518 113.03891 60.134731 119.011818 726.790649 119.023674 887.919861 137.021347 51.927353 139.054092 998.085815 140.049957 241.206299 141.044586 56.821033 146.020676 109.212143 146.035797 57.894218 147.019943 202.643524 166.054169 51.761425 167.049133 123.720947 167.060623 182.635498 167.067902 14.563865 169.039932 19.134789 195.051346 28.847353 195.058441 42.483097 197.036392 45.308708 223.050659 449.710388 251.044861 7164.332031 251.069901 74.579315 252.060165 39.245224 252.755112 32.257473 269.056091 744.438416 269.072693 19.962603 322.078857 27.695599 END IONS BEGIN IONS TITLE=CCMSLIB00016264515 PEPMASS=370.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8233841 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22) INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264515 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264515 SCANS=574 44.048107 85.84613 56.048355 1087.605835 57.03244 103.246346 82.064201 131.952881 83.072693 268.533264 84.043289 700.403564 84.052406 72.530899 109.042366 91.109772 113.03376 68.441925 120.010803 62.118282 121.045532 115.268364 123.079048 57.829102 127.047897 124.961258 147.06105 61.258469 163.018204 72.591736 178.104919 222.986053 180.118591 2126.426514 191.011459 407.168427 END IONS BEGIN IONS TITLE=CCMSLIB00016264516 PEPMASS=370.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=86283-81-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3 INCHIAUX=IVJOAORQVUYFDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264516 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264516 SCANS=575 31.983282 11.0 93.85453 11.0 114.906219 11.0 117.084923 11.0 158.295059 11.0 265.139557 11.0 329.407745 11.0 377.48584 11.0 512.494568 11.0 567.245605 11.0 586.80304 11.0 589.316772 11.0 596.721375 11.0 733.700989 11.0 925.132874 11.0 986.186646 11.0 1076.142822 11.0 1081.260132 11.0 1213.794067 11.0 1251.022827 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264517 PEPMASS=490.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talmetacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21 INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3 INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264517 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264517 SCANS=576 77.03791 230.519653 105.032646 1106.906372 111.000076 465.863525 133.028259 8180.661621 138.994247 5897.991211 140.991135 1055.827271 159.068253 233.690048 174.091187 3520.890137 276.101715 179.42482 306.112793 502.112061 312.07959 302.539764 489.295563 92.957596 489.319519 91.470322 END IONS BEGIN IONS TITLE=CCMSLIB00016264518 PEPMASS=507.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talmetacin [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21 INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3 INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264518 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264518 SCANS=577 23.984011 10.400449 43.021175 61.657875 59.046783 56.165455 69.067978 149.626465 77.038513 380.807617 105.032982 1090.169189 111.000122 379.985992 112.996384 228.306229 133.028442 9134.337891 138.994095 12390.192383 139.006516 214.704712 140.991211 1342.026978 174.091461 896.204712 276.100616 55.986542 306.114075 315.261353 312.078094 1356.900024 319.228485 61.395962 417.338562 129.14975 507.294342 133.588333 509.340881 54.648903 639.575378 10.599551 END IONS BEGIN IONS TITLE=CCMSLIB00016264519 PEPMASS=378.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Murocainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC INCHI=InChI=1S/C19H27N3O5/c1-20-19(23)21-14-15(24-2)13-7-11-26-16(13)18(25-3)17(14)27-12-10-22-8-5-4-6-9-22/h7,11H,4-6,8-10,12H2,1-3H3,(H2,20,21,23) INCHIAUX=ZXISMUFCWBYFTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264519 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264519 SCANS=578 37.008457 72.240143 38.002392 80.088959 38.015583 61.928116 39.023411 769.840332 41.02697 109.774643 41.039021 1363.136719 42.034439 443.818573 42.183186 29.802555 43.041264 172.194504 43.054657 96.213005 44.049885 2187.694336 55.054501 3525.205566 56.040215 60.342587 56.049686 4888.518066 58.065575 2472.461914 67.054825 528.713318 69.070145 8704.704102 69.079094 67.840462 70.065269 1862.908203 82.064392 294.821442 83.085213 632.935913 84.072525 113.215225 84.081062 19013.455078 84.087624 77.588211 84.091873 160.442276 84.095459 61.545841 85.077072 177.830475 85.098709 108.703476 86.098465 67.35453 87.14566 10.058182 95.011513 74.613098 96.081482 202.413818 97.089005 262.230408 98.096581 10842.412109 98.104393 133.007584 98.108727 82.627937 98.849365 20.040695 110.096397 842.408508 111.979546 39.260094 112.021362 119.595268 112.073845 92.949547 112.091858 63.689236 112.101425 130.871811 112.112419 107008.882812 112.125397 1586.174805 112.177063 16.06057 112.418579 145.235748 112.425171 89.839149 112.69886 45.431618 112.723938 19.547403 112.731613 23.03841 112.748665 60.940662 112.760201 42.009949 112.791656 36.421375 112.811256 20.063934 112.841705 11.578466 112.864265 13.470369 112.934349 38.774017 112.998962 39.722347 113.017006 21.006458 113.096451 21.451256 113.107765 408.595459 113.130959 66.498001 113.192337 31.307558 113.243515 17.840235 113.541489 12.241028 132.043671 131.589859 133.025909 58.832832 150.055008 64.307167 163.036209 103.296318 164.032944 55.188099 193.035431 73.742279 206.080505 173.306824 208.058182 63.732819 232.060806 305.320099 234.038773 434.251312 235.041458 198.478729 236.09375 77.322891 237.093552 71.371811 262.067078 155.969696 262.072113 154.953232 291.132751 66.387848 317.14917 87.420219 321.171967 62.69099 321.183167 861.798706 322.181305 220.660889 332.143768 59.45089 347.160034 6599.652832 347.179138 94.638962 END IONS BEGIN IONS TITLE=CCMSLIB00016264520 PEPMASS=299.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piribedil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1 INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264520 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264520 SCANS=579 50.015438 471.89566 51.023071 3302.981934 65.038628 115.091698 77.038689 34081.503906 77.049477 392.320862 77.702255 33.434982 77.949303 15.636462 78.099693 17.555435 79.018448 98.960571 79.054375 13834.825195 79.806427 31.676977 80.067909 49.071442 95.049431 1479.569214 105.033348 14759.93457 105.045494 670.590698 105.63665 22.020256 107.049187 987.96698 122.068993 154.615112 134.644028 68.070358 134.948547 67.606621 135.028305 344.259918 135.044617 163067.3125 135.058167 2477.44751 135.381714 171.634293 135.388992 160.21991 135.593369 12.191897 135.69986 29.081028 135.716675 32.454151 135.728745 29.979744 135.838379 39.531025 135.960876 39.909389 135.969284 12.424309 136.062668 91.727074 136.160202 43.706818 136.173386 44.373123 136.236496 36.262253 136.617294 46.686562 143.502258 10.404052 163.098541 579.189697 END IONS BEGIN IONS TITLE=CCMSLIB00016264521 PEPMASS=326.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piritrexim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)c(OC)cc1 INCHI=InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22) INCHIAUX=VJXSSYDSOJBUAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264521 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264521 SCANS=580 55.019295 49.437347 78.046295 32.188431 91.0541 298.272583 105.043083 55.98595 108.059845 45.74572 121.051498 34.135483 121.064842 428.442566 123.079971 86.306984 133.062393 191.780273 146.072495 47.223076 151.074295 204.676926 171.067566 43.150074 172.085907 28.337137 174.079391 72.385582 175.085785 513.063721 188.09285 222.313339 188.101395 49.040592 191.059967 36.631725 196.074219 60.573936 209.092636 64.116219 213.09906 123.936966 221.092209 50.237087 224.101639 38.415432 225.101044 50.369576 233.082703 53.320919 234.073715 32.913673 237.089203 22.863972 240.124298 38.564293 250.109482 33.253044 252.112549 183.202637 262.110718 29.805635 268.117737 198.576767 277.106995 272.285583 278.103119 127.551544 278.141083 17.359549 279.084198 110.569542 279.088928 40.450333 280.122803 144.134155 281.088806 79.473145 284.132996 43.476521 284.139404 113.620728 292.120728 108.123009 292.125702 83.543922 293.114166 70.167061 294.134796 9206.890625 294.157898 46.882 295.120697 95.616318 296.113953 7609.089355 296.126068 134.46019 296.134521 120.172218 309.13385 559.603882 310.15213 24.954897 311.136597 684.765442 311.155792 16.02179 326.161285 5579.733398 326.178619 83.431816 326.186646 22.863522 327.155212 110.681953 END IONS BEGIN IONS TITLE=CCMSLIB00016264522 PEPMASS=415.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=138779-29-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(O)(c2ccccc2OCC(N)=O)C(C)N(C)C)cc(C(C)(C)C)cc1 INCHI=InChI=1S/C24H34N2O4/c1-16(26(5)6)24(28,18-10-8-9-11-21(18)30-15-22(25)27)19-14-17(23(2,3)4)12-13-20(19)29-7/h8-14,16,28H,15H2,1-7H3,(H2,25,27) INCHIAUX=DLGGQRFVOGBFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264522 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264522 SCANS=581 39.948051 82.210419 41.038708 340.24173 41.043312 76.481102 42.034245 33.144932 43.018669 144.032455 46.06575 901.901611 55.054466 55.785149 56.049553 518.775208 57.070278 4669.063965 57.077854 31.719732 58.02916 728.76532 58.065025 93.514656 58.079388 47.17429 70.064995 2250.2146 72.080986 668.346802 77.038727 173.481171 79.054031 380.300812 85.088699 1141.45752 91.054169 2492.880127 93.069908 298.921051 96.070343 53.493172 97.051979 207.179657 103.054314 349.709564 105.06971 2705.072021 107.049644 1617.869263 107.056587 218.791 111.068062 211.231064 111.092186 204.161896 114.07872 284.591949 115.054832 640.694275 117.071609 51.494637 119.085426 279.17041 121.027672 125.078934 121.064842 1940.402954 129.069427 81.841438 131.048828 799.858887 132.093521 222.030518 133.065002 1897.66626 135.080902 1798.988647 145.063995 624.339783 145.089447 90.888046 145.101379 101.435684 147.043015 169.455933 147.069443 142.652084 147.115891 380.324188 149.059906 589.71405 159.078629 58.550369 160.075623 204.063507 160.08255 51.386326 160.113556 148.691116 161.059143 1665.341553 161.095306 81.438766 162.091522 1694.547363 163.074905 1205.745239 163.112976 242.773438 165.069611 244.80748 165.12233 29.233067 166.0802 95.429199 167.08696 140.921234 171.042908 100.534088 174.091049 207.894058 175.123383 104.118011 176.107452 237.957703 177.127258 1469.575073 178.086441 632.753174 180.403458 17.756155 188.069885 182.996231 189.116043 56.305161 190.126404 110.548622 191.107651 251.355484 191.141998 667.928223 193.06311 57.487053 195.079666 387.895111 206.080856 249.618774 209.094696 175.591583 209.106522 88.115044 211.110916 70.639259 218.152863 309.548523 219.07547 117.617218 220.122559 82.862251 222.066925 48.357224 223.073578 732.572021 227.10408 48.773464 233.094635 205.403793 233.127365 142.803802 237.09024 573.789185 237.128983 678.869934 239.106201 911.981506 251.106613 2314.359863 269.11676 1351.097168 269.151306 173.637253 279.137909 715.524475 282.149963 74.517387 293.151306 389.915985 295.168915 1486.524048 296.135864 109.012482 307.169922 1833.479126 308.199768 1870.206299 314.138458 337.742493 320.160828 111.726944 322.218658 382.251831 324.134125 10.452825 324.195587 757.938293 325.17868 521.722412 337.166718 155.877457 338.212067 448.062439 339.218597 1411.451416 341.18454 130.87178 342.191956 59.152359 352.187775 73.97728 380.226746 83.647636 397.248444 27414.277344 397.272125 246.869522 415.260315 179.637177 END IONS BEGIN IONS TITLE=CCMSLIB00016264523 PEPMASS=433.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159551 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1 INCHI=InChI=1S/C27H32N2O3/c1-20(12-13-21-14-16-24(17-15-21)27(28)32)29(18-25(30)22-8-4-2-5-9-22)19-26(31)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,30-31H,12-13,18-19H2,1H3,(H2,28,32) INCHIAUX=OPPQEWZOPDBGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264523 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264523 SCANS=582 38.783005 30.756905 44.015137 88.791054 77.038467 360.546143 79.054138 841.745544 79.061226 74.068024 91.054138 11618.666016 91.063057 140.211349 93.070419 318.270142 103.053925 1567.091431 104.063423 254.148621 105.069984 5721.557617 106.065262 9954.522461 106.076141 276.70166 115.053535 554.704102 117.070343 261.188293 118.065186 704.127258 120.080971 2465.87207 121.065971 92.745293 130.065201 18414.556641 130.073959 167.2202 130.082108 125.044441 131.002716 43.149727 131.048798 47.15163 133.102371 205.643982 134.044373 21.921284 134.060211 6014.589355 142.065842 150.711395 144.080887 784.995728 148.11322 447.516327 157.081924 42.243847 159.080811 428.427155 159.100876 59.208462 160.113144 37.154758 176.107239 408.620453 178.07785 72.508789 190.080917 67.009415 193.101135 273.694458 204.093292 275.995056 205.101318 1460.818604 220.112137 708.890808 222.127457 6152.472168 222.136581 69.381134 239.125137 77.820595 240.13649 695.016541 250.158005 144.950439 258.150116 61.372448 268.167725 406.92804 278.148773 27.41544 295.18103 1249.850708 305.169647 49.214626 306.172424 41.092735 397.227203 666.360291 415.238312 2007.783447 433.251068 175.34848 END IONS BEGIN IONS TITLE=CCMSLIB00016264524 PEPMASS=374.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prasugrel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1 INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264524 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264524 SCANS=583 39.023067 173.9832 41.039265 187.261414 53.0392 19.723698 69.033607 50.984238 109.044823 4433.92041 109.049667 25.532097 109.059563 47.432632 115.054726 40.446388 121.044388 51.371273 123.024734 50.209507 125.040443 99.008751 127.019943 16.392782 127.054573 14.915833 128.062714 42.01125 129.036774 22.227942 129.070892 555.360901 129.076706 76.891396 133.043243 81.639 134.052734 579.279053 135.055344 24.471458 135.060791 651.761475 136.031647 62.345932 139.02066 40.714096 147.061356 312.56073 149.040115 1258.122803 149.050262 44.239109 149.076309 5276.11377 149.086624 13.104232 150.093216 40.134403 154.032516 51.59903 159.060593 34.543606 162.047958 86.188675 176.086304 184.472702 177.070877 6143.348145 177.080704 53.518509 178.10231 28.782583 206.097687 3225.52832 207.106659 34.017101 332.110321 69.190826 END IONS BEGIN IONS TITLE=CCMSLIB00016264525 PEPMASS=419.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Futibatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25) INCHIAUX=KEIPNCCJPRMIAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264525 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264525 SCANS=584 70.065628 349.450592 124.077942 184.498199 296.11203 788.458191 END IONS BEGIN IONS TITLE=CCMSLIB00016264526 PEPMASS=517.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Siponimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1 INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36) INCHIAUX=KIHYPELVXPAIDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264526 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264526 SCANS=585 39.023476 79.382416 41.038696 57.712952 55.054508 473.836578 67.056007 174.086838 69.070389 1833.713257 79.05587 319.954437 81.07 3515.384033 83.086624 629.124573 91.054489 1436.407471 93.070412 270.60144 95.084938 337.959412 103.056618 102.662117 104.062538 89.904968 105.071091 359.681763 115.055603 108.089905 117.070641 749.151855 118.06662 541.391418 119.051384 357.068542 119.085838 2828.69873 130.077759 70.564087 131.084641 123.200447 132.044785 58.622871 132.080383 278.045807 132.087357 152.434769 133.045197 49.733425 133.06369 72.713844 133.069122 98.957626 133.100922 200.281616 134.072815 290.116974 135.060471 66.295448 139.036392 167.499893 142.065125 277.145233 143.084488 145.183578 144.080368 154.418625 144.093857 97.530823 146.060074 5737.663086 146.069839 99.238678 146.07782 14.875171 146.096237 58.843815 147.103775 149.51123 151.095001 73.977776 153.050125 608.756226 158.095276 256.228729 159.019852 61.361946 159.029343 27.911743 159.041367 47568.007812 159.056671 392.566254 159.407333 19.522818 159.924271 43.529526 160.075668 1430.79187 160.08374 54.634655 160.112122 8659.519531 160.136948 23.996964 161.056503 159.594589 162.127472 113.409248 163.070938 84.050301 173.056931 3275.057617 173.07222 24.747124 174.09108 343.804321 175.098511 1546.859375 178.122559 4544.36084 185.056396 613.610657 187.075317 34.546364 188.108139 89.199059 190.117752 84.13501 191.066483 88.328682 197.057831 167.6604 199.073105 334.22168 211.07164 503.093109 239.104492 4634.92041 239.121399 50.09129 239.131638 96.625511 241.119598 10094.083984 241.139343 33.823364 245.128494 80.568779 303.134247 380.004395 305.098816 65.613121 314.132507 110.462639 314.188477 108.483467 319.169037 75.138962 328.156464 90.5755 334.145416 215.985687 335.146851 100.690666 347.195251 10.300231 348.15741 4166.96875 357.183167 530.796265 359.201538 94.537895 362.170929 71.664543 371.197845 1542.976074 371.227814 116.935448 376.207001 181.354477 386.221832 3047.868408 416.219543 10150.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016264527 PEPMASS=380.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=O-304 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 INCHI=InChI=1S/C16H11Cl2N3O2S/c17-12-5-1-10(2-6-12)9-21-16(23)20-15(24-21)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22,23) INCHIAUX=WEDWLYRQKUTOAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264527 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264527 SCANS=586 89.039192 849.533447 98.999031 227.447144 125.015434 14889.185547 125.029213 51.13171 125.126457 29.177643 127.012207 1936.582642 END IONS BEGIN IONS TITLE=CCMSLIB00016264528 PEPMASS=383.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IGN-2098 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(=O)[nH]c(NCC=CCOc2cccc(CN3CCCCC3)c2)n1 INCHI=InChI=1S/C22H30N4O2/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27) INCHIAUX=INJSHTCBZFXDQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264528 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264528 SCANS=587 21.772322 109.0 27.850468 85.0 41.037556 106.0 43.05386 132.0 51.938248 98.0 53.038559 91.0 55.054466 96.0 56.049473 50.0 57.046276 124.0 65.038971 100.0 65.210075 109.0 67.054352 80.0 68.005554 42.0 68.049599 229.0 68.835701 51.0 70.051582 114.0 70.065437 1356.0 77.0383 443.623749 79.054077 293.0 80.048592 177.0 81.036011 130.0 81.043083 102.0 81.89933 45.0 82.065712 115.0 84.081001 745.149231 84.087753 236.850754 84.674187 58.0 86.096436 92.0 91.053894 2227.697998 91.060768 256.302094 91.066261 206.0 94.051376 44.0 95.048637 104.0 95.059357 176.0 95.513168 100.0 96.043854 552.0 96.068092 234.0 98.097359 361.0 103.054947 307.0 103.576981 51.0 105.035057 254.0 105.057587 103.0 105.068855 102.0 107.048851 3957.0 107.06118 281.0 107.908348 53.0 108.07972 101.0 109.038666 99.0 109.076035 290.0 110.071045 104.0 111.078865 264.0 115.055099 965.0 117.058014 123.0 117.166794 54.0 119.051178 93.0 121.066559 227.0 121.076714 239.0 123.054771 575.0 123.063583 99.0 123.081001 119.0 125.071884 91.0 128.062439 225.0 129.069992 1024.0 129.076569 121.0 130.050888 81.0 131.048676 664.102295 131.085709 720.0 132.080643 445.0 132.584961 42.0 133.065979 183.0 133.077316 135.0 134.097504 92.0 136.076263 112.0 139.07402 3304.0 139.088257 108.0 140.081772 4784.643555 140.094711 168.0 140.425095 61.0 141.069626 401.0 144.032547 41.0 144.055771 950.0 144.079681 119.0 146.073547 125.0 146.08493 64.0 147.092758 148.0 149.055527 117.0 150.067749 186.0 150.905853 54.0 152.073975 168.338058 152.081757 668.554626 155.057068 77.0 156.413376 90.0 157.062241 138.0 159.080658 3076.0 161.101288 129.0 164.081558 967.0 166.066833 64.0 166.096939 136.0 173.069168 72.0 175.084793 345.683746 177.0905 448.0 188.700974 136.0 190.097656 272.0 190.121109 189.0 192.113113 3857.640869 192.12587 330.362976 192.137024 810.239441 212.915909 93.0 216.113342 102.0 216.131821 43.0 224.401733 43.0 244.16333 301.327759 244.170578 747.672241 253.137817 51.0 263.119812 142.0 270.159607 90.0 281.126556 73.0 298.15451 6286.495605 299.022644 54.0 299.144867 124.0 299.370392 48.0 300.167145 119.0 303.088531 93.0 340.235077 281.0 381.237579 201.0 383.226868 130.557693 383.243073 3591.202637 1025.492676 108.0 1295.280396 145.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264529 PEPMASS=514.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefuzonam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1 INCHI=InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27) INCHIAUX=CXHKZHZLDMQGFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264529 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264529 SCANS=588 69.04538 260.854553 80.049347 48.404533 82.945488 29.585236 85.009758 699.032837 97.01149 320.968201 98.006355 328.756805 99.00206 201.150009 101.017006 123.481819 102.000832 115.155678 106.028709 238.913589 107.059998 90.398865 112.022079 1344.518799 112.028534 113.20179 113.017899 58.548874 124.009499 98.989769 124.050201 532.116943 125.004532 2262.661621 125.016449 86.807968 125.999825 171.202271 126.012283 4141.725098 126.025475 39.248859 128.009171 105.461357 128.027634 1148.145508 138.012085 368.652283 140.016373 248.496613 140.0401 90.704552 140.999985 318.59201 156.012115 309.446564 156.024017 594.515442 163.034485 96.66819 166.031982 301.077301 168.99704 93.906815 181.016068 141.819305 182.025803 2914.410645 183.033478 5757.621582 184.005386 330.647736 184.016312 76.202271 185.028305 238.114944 190.043152 77.388634 193.014893 97.151108 195.036789 100.263657 197.056412 120.518311 199.982544 101.803398 201.046295 232.871552 209.011185 225.072723 211.027374 277.215424 213.983612 89.47049 225.045029 395.54541 227.004532 612.316223 233.049881 162.703445 241.035706 171.212494 244.064789 98.844322 245.046921 80.186371 249.026932 173.23407 250.011459 89.694321 253.989563 180.638596 257.015564 170.631821 277.022461 132.839767 285.010864 183.983002 294.042755 151.310623 349.014008 141.477249 397.056519 58.398865 END IONS BEGIN IONS TITLE=CCMSLIB00016264530 PEPMASS=501.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rolapitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34) INCHIAUX=FIVSJYGQAIEMOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264530 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264530 SCANS=589 55.01783 174.089096 110.060219 399.566528 129.070831 153.153214 181.099808 119.303795 184.111984 128.453888 198.08963 376.090637 241.043793 376.367432 241.112183 10.432517 243.14447 286.293945 261.161774 68.785301 334.403137 10.567483 END IONS BEGIN IONS TITLE=CCMSLIB00016264531 PEPMASS=433.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Padsevonil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1 INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3 INCHIAUX=DCXFIOLWWRXEQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264531 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264531 SCANS=590 45.034149 1098.175781 68.049431 70.658836 85.044815 123.357285 93.055817 76.338608 102.994652 64.85141 103.034927 29.705935 104.992516 36.569157 112.054855 32.914204 117.01384 22.294361 124.994949 49.152454 148.032516 27.341032 167.006989 165.156998 168.038116 517.685364 170.038101 37.392509 196.033295 800.932068 198.030304 30.342361 198.048935 40.939522 232.035904 250.984406 246.014069 131.034882 250.025162 4074.52002 252.020004 125.891991 413.052948 14.173388 415.045746 33.121315 433.050598 534.627136 434.074615 38.086639 435.047302 87.470001 END IONS BEGIN IONS TITLE=CCMSLIB00016264532 PEPMASS=403.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Setipiprant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2 INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29) INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264532 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264532 SCANS=591 57.069656 113.640305 127.054497 551.901794 145.064346 365.651215 155.049377 1979.373535 156.062241 94.966698 159.060501 113.086807 171.137039 95.478752 173.062531 363.99292 186.070648 319.250092 220.07724 67.682625 232.076981 1489.230713 232.088867 91.272171 END IONS BEGIN IONS TITLE=CCMSLIB00016264533 PEPMASS=306.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prosidol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCN1CCC(OC(=O)CC)(c2ccccc2)CC1 INCHI=InChI=1S/C18H27NO3/c1-3-17(20)22-18(16-8-6-5-7-9-16)10-12-19(13-11-18)14-15-21-4-2/h5-9H,3-4,10-15H2,1-2H3 INCHIAUX=IOLPYQBYMPDUNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264533 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264533 SCANS=592 40.017982 58.810226 41.026043 175.939514 42.03381 277.276093 45.033085 3171.212891 56.04892 8777.838867 56.056461 113.270538 58.064571 23077.880859 58.073521 190.777405 58.202694 18.725767 58.468948 34.247829 58.587898 19.805779 70.065643 112.065804 73.064789 1545.877197 74.059761 358.823273 84.080208 319.350281 91.053879 1287.970337 102.090813 11209.442383 103.054161 610.230774 115.054863 145.261246 117.064331 131.178345 117.070938 156.070312 129.065781 28.875717 129.072403 67.97702 131.084808 231.809326 157.102539 83.640648 174.126968 92.421692 186.127075 1542.347656 188.143982 59.5191 232.169495 1374.300293 260.163025 245.514618 306.207489 724.015503 306.220581 19.047548 END IONS BEGIN IONS TITLE=CCMSLIB00016264534 PEPMASS=394.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BQW4X08BXE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2 INCHI=InChI=1S/C23H27N3O3/c1-28-19-7-8-21-17(13-19)14-20(29-21)15-25-11-9-23(10-12-25)22(27)24-16-26(23)18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,24,27) INCHIAUX=QSTYMRMEJNQSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264534 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264534 SCANS=593 44.012798 696.294312 44.049423 1344.946167 53.038219 278.414551 55.017639 198.313644 55.053661 2641.625244 69.033478 124.984482 70.065346 2324.854248 70.07074 75.399979 77.038811 129.574844 79.053253 344.725708 80.049217 177.336151 81.034721 219.252563 82.065224 124.97982 83.04892 62.927074 91.052177 76.160446 94.064178 293.869904 96.080833 427.497925 98.041824 54.94751 98.059677 61222.667969 98.071663 515.293335 98.093674 43.296749 98.145378 26.720837 98.186378 33.966595 98.209663 26.215418 98.243797 11.749138 98.347244 105.100052 98.353355 82.699463 98.588791 13.531871 98.668777 22.869808 98.676285 29.636648 98.810295 24.310604 98.864311 48.008255 98.921753 12.947426 99.057068 324.437286 99.188057 13.643775 103.053337 177.62825 105.068024 193.335281 106.064896 4882.256348 106.076813 140.704849 110.059296 856.93866 112.075668 2367.989258 112.084579 46.164768 118.064857 173.201096 124.075119 375.970276 124.094772 44.025665 126.091446 93.677963 127.085709 57.5214 131.049683 91.508247 131.070145 77.31282 137.059921 405.439178 139.085983 227.50769 141.10231 4621.144043 146.097107 141.675034 160.075073 14.54817 161.061142 83.629601 163.075363 972.181396 175.087143 96.093399 244.14389 74.817528 260.12851 1697.569336 261.128845 30.288855 272.130127 71.394768 289.156097 1441.579956 394.212372 1977.970825 END IONS BEGIN IONS TITLE=CCMSLIB00016264535 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxyphencyclimine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3 INCHIAUX=DUDKAZCAISNGQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264535 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264535 SCANS=594 42.033619 332.527649 44.048809 1323.253662 55.05341 209.738617 58.02858 128.266846 58.06477 624.792114 65.03746 85.868637 67.054276 137.984558 68.048813 676.081177 69.070358 81.385742 70.064301 110.625656 71.059219 350.081482 72.044067 3274.629395 72.080345 884.404236 72.944847 23.44492 79.053696 2119.447754 83.059875 1085.505615 83.065842 39.912853 83.085594 161.159058 88.658859 55.350677 91.053673 1357.52478 93.069572 179.117493 93.093826 42.442471 97.064873 19.225641 98.082611 66.052292 99.092117 297.977936 101.070335 234.387833 101.080795 41.171898 105.070602 130.750595 107.049004 2238.398193 108.02446 12.512293 111.09201 1004.221619 115.054024 93.308014 117.071182 121.804573 118.071587 74.835732 123.079651 11.957961 128.060425 69.413658 128.960526 74.200111 129.054291 18.947969 129.070114 664.650024 129.085724 95.136162 129.101913 85206.140625 129.115387 1132.276245 129.122589 23.021011 129.256332 38.022781 129.666534 24.497223 129.809143 12.33211 129.908829 28.822624 130.05513 12.815379 130.066925 15.062882 130.143967 23.024534 130.27774 15.856374 130.30722 26.679209 130.409271 12.687256 130.43132 16.389101 131.062424 24.635874 143.085587 238.452621 157.097046 13.843224 171.117416 347.878998 189.129593 583.440186 327.207672 339.209595 345.215637 671.591431 345.220612 1362.537598 345.228363 26.733879 END IONS BEGIN IONS TITLE=CCMSLIB00016264536 PEPMASS=340.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tofimilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc-21 INCHI=InChI=1S/C18H21N5S/c1-2-14-13-9-10-22-17(15-8-5-11-24-15)19-20-18(22)16(13)23(21-14)12-6-3-4-7-12/h5,8,11-12H,2-4,6-7,9-10H2,1H3 INCHIAUX=DHCOPPHTVOXDKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264536 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264536 SCANS=595 39.022736 51.520641 42.032845 83.63047 44.979111 112.216423 53.038273 257.395538 54.03344 266.773346 55.029842 86.446602 56.049332 178.274567 65.038406 116.980301 66.033424 51.083374 67.040756 351.229889 67.053551 120.443123 69.068245 67.163338 77.037872 989.088684 78.032295 124.608246 79.054237 123.787971 80.035866 137.286911 80.049141 1150.37561 80.058861 64.890907 81.044426 442.387085 81.068222 58.060699 82.065041 29.588377 82.994888 545.689026 91.053291 1427.166138 92.037491 198.334488 92.049088 542.298096 93.044945 203.839905 93.069176 952.071167 96.001656 130.204575 97.010239 638.550903 98.005379 1355.177246 105.043732 697.473572 107.059944 685.025879 108.08075 265.079895 108.998306 240.599533 109.008629 108.283897 110.005493 3221.404053 112.000526 74.948616 116.050568 112.678719 117.057175 206.702911 118.039757 53.380394 119.061218 379.430542 120.056175 714.265015 122.005455 148.03479 122.071388 116.352058 124.009026 182.515503 125.016975 6498.625977 132.055573 37.029648 133.052567 67.274757 133.075821 500.315948 134.057938 103.426422 135.067612 99.686028 135.091446 132.451248 136.086777 33.76247 146.071381 101.293129 148.075119 82.706612 148.087601 278.566071 152.026886 247.413757 162.036392 84.596695 163.098007 128.107239 164.026703 99.315216 164.102173 31.564566 165.036072 367.14856 172.01886 100.833969 178.041092 94.960854 179.036392 62.532013 183.076279 66.444504 189.035065 85.704292 191.035568 31.849867 202.044022 130.589447 215.048264 280.572479 215.053391 101.77494 216.065536 25.32015 227.064194 53.566639 228.060394 287.88797 242.048782 56.347187 244.065002 638.447815 244.091339 179.868149 256.068146 29.625868 257.07193 77.616089 258.081116 88.87516 272.096863 41068.695312 272.116455 308.845398 273.015533 16.011965 273.163177 13.581429 273.231354 13.948039 273.682587 16.390539 273.92038 20.272852 274.091461 372.407379 274.218109 12.413207 340.158478 11043.866211 340.171692 74.102097 340.182709 108.944359 END IONS BEGIN IONS TITLE=CCMSLIB00016264537 PEPMASS=448.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL78871 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1 INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28) INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264537 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264537 SCANS=596 70.065155 214.903854 97.0756 1398.369141 98.08371 2225.068115 111.091232 150.534576 124.098038 481.489685 145.076614 377.1716 170.104935 166.503128 185.128769 195.644485 211.145767 223.087097 299.15097 835.654175 342.156464 514.348999 345.153748 106.426384 373.186981 3400.36377 388.204926 71.541267 416.193329 1280.0354 END IONS BEGIN IONS TITLE=CCMSLIB00016264538 PEPMASS=352.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brl-20627 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1 INCHI=InChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23) INCHIAUX=IDNZRSXQOGDYGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264538 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264538 SCANS=597 55.053902 315.00238 56.048443 21.726276 63.023075 166.157516 67.053764 175.077072 81.070351 191.910583 82.064598 88.45739 84.080872 174.825119 84.085892 81.289047 90.033951 789.757385 92.049393 244.745972 93.05619 755.2099 96.083893 73.5168 97.086044 113.070915 98.096222 290.684662 98.999596 75.363342 110.09668 85.261047 110.999161 78.069481 113.002731 331.148499 120.044739 102.718193 124.112648 140.888901 126.010139 1286.902466 128.007126 225.44989 128.025787 497.847412 130.025879 92.877167 140.997559 2288.094971 142.993332 57.716198 144.021835 115.277473 152.142731 1758.218872 154.003769 406.940125 168.991638 580.867981 169.169785 515.51178 184.016235 26339.945312 184.039825 57.200836 185.159775 43.200039 186.013 1810.396118 352.178864 2117.544434 353.174011 115.492928 354.169647 150.723434 END IONS BEGIN IONS TITLE=CCMSLIB00016264539 PEPMASS=302.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=99454-21-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cc1)C(=O)c1ccccc1S2(=O)=O INCHI=InChI=1S/C15H11NO4S/c1-16-15(18)9-6-7-11-13(8-9)21(19,20)12-5-3-2-4-10(12)14(11)17/h2-8H,1H3,(H,16,18) INCHIAUX=MLPSDBJCWIYSEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264539 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264539 SCANS=598 58.028805 1068.271118 65.039742 82.720551 75.023003 80.061096 77.037758 129.125565 89.038017 27.850708 94.065933 35.229935 96.002571 78.793839 103.018341 162.556412 106.06385 91.484451 108.002426 51.787159 115.054115 1300.80957 120.044899 46.341141 121.009964 48.115963 126.045135 36.630981 127.055153 114.819862 137.004349 40.366127 139.054321 713.750183 151.054184 537.86969 151.992157 83.410255 159.028137 63.987068 162.054459 41.047531 167.048462 321.702881 171.026718 226.475266 179.051025 95.55555 179.056931 22.767496 181.063583 102.381569 187.021545 800.726685 189.018295 48.235851 195.044067 187.127579 198.010849 51.911037 215.015778 193.340042 215.022324 74.126411 245.024872 421.690399 271.005768 2171.39209 284.037109 174.523331 302.050232 677.006165 302.064789 79.087143 END IONS BEGIN IONS TITLE=CCMSLIB00016264540 PEPMASS=516.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD3965 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1 INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26) INCHIAUX=PRNXOFBDXNTIFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264540 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264540 SCANS=599 58.029968 111.891678 97.065117 35.406532 101.058914 30.783056 113.060349 54.260143 138.003769 21.367849 163.043182 62.884995 163.048737 96.752701 286.024078 31.313795 294.002197 26.192078 294.015686 198.076233 302.045593 121.708588 314.019775 92.260918 323.034088 37.97356 323.040497 44.492405 343.040161 40.324352 343.048828 274.860962 351.035583 229.407761 353.032013 37.286922 356.019379 304.560608 371.041626 8865.806641 371.092194 17.694525 371.262634 20.598169 373.064423 16.244581 389.058533 63.557938 413.089172 12324.758789 413.111938 120.762489 413.145782 20.514275 414.075439 91.463348 414.407043 25.548418 415.083771 169.91185 415.311737 12.036064 431.095856 82.361313 431.101654 79.534409 END IONS BEGIN IONS TITLE=CCMSLIB00016264541 PEPMASS=538.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD3965 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1 INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26) INCHIAUX=PRNXOFBDXNTIFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264541 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264541 SCANS=600 137.059677 45.789417 366.072723 29.686865 420.048096 121.790207 422.049255 40.5569 435.072906 38.273468 464.099915 291.566254 466.076965 254.566071 496.087921 33.258804 508.12027 38.826332 508.134705 66.054916 538.13446 177.12381 END IONS BEGIN IONS TITLE=CCMSLIB00016264542 PEPMASS=436.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosinoprilat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1CC(C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1 INCHI=InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29) INCHIAUX=WOIWWYDXDVSWAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264542 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264542 SCANS=601 43.018505 20.801006 44.049564 75.994598 55.054024 38.445656 56.049522 15.414326 67.054184 72.025352 70.06472 92.733154 79.053764 26.479773 81.07003 74.277573 83.085358 11.855079 91.053642 117.914246 93.069221 16.671206 94.064316 10.555061 95.085678 11.010003 109.101715 95.846802 117.068382 39.995918 119.02655 11.544431 123.11615 25.275873 131.084045 23.483656 135.116867 14.729107 152.143433 4470.495605 152.15274 56.538937 152.162109 15.897985 153.137939 14.137239 157.101318 25.567894 161.052612 15.708358 179.062454 19.690674 194.153915 48.685154 197.069366 48.909042 197.077682 14.155807 198.149109 88.138138 239.083725 50.899452 390.212982 13.769647 390.219482 251.374985 391.228821 11.80706 END IONS BEGIN IONS TITLE=CCMSLIB00016264543 PEPMASS=378.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amiselimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCOc1c(C(F)(F)F)cc(CCC(N)(CO)CO)cc1 INCHI=InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3 INCHIAUX=JVCPIJKPAKAIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264543 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264543 SCANS=602 39.022694 102.976204 41.03833 228.020309 41.042404 42.756775 43.054073 160.727844 51.005714 44.731693 55.018101 69.00106 55.054119 417.860504 57.06987 2442.20459 57.074253 104.921135 67.055267 48.899536 69.07003 131.415665 71.050781 67.485138 77.037819 28.595577 79.05423 77.503632 83.047523 84.349663 91.053894 313.90387 97.0998 102.851479 103.054062 159.115784 105.033989 35.658588 105.069191 119.322235 107.031425 22.326799 107.049995 101.565491 107.085121 37.929413 109.045181 226.204956 115.053886 403.235931 115.070343 26.212673 116.061516 44.319897 117.069786 357.266327 119.086403 102.567604 121.043938 74.039726 121.066353 48.195908 124.063309 55.580662 127.034607 1463.826416 127.055305 203.455795 129.069717 705.077637 129.075089 35.951847 131.048889 173.228409 131.087296 82.646576 132.042419 40.298893 133.027771 952.734314 133.045532 211.152451 133.063431 43.488804 133.07016 16.141617 137.040497 18.001953 141.049423 74.41024 141.069565 299.787476 144.056396 182.455124 146.052612 81.119431 147.041016 63.591259 147.061005 229.14743 147.079956 237.892426 149.042328 83.310944 149.077042 263.663574 151.017914 65.133301 151.034698 53.663879 151.040482 146.714417 153.051895 166.449371 155.018936 52.392941 155.03009 5195.604004 155.04776 66.212883 155.060989 54.892719 155.82785 11.754252 157.046295 135.675919 157.06488 241.231781 157.076019 37.037193 159.043716 168.258698 159.061234 74.099152 159.080872 666.064575 161.03772 88.549614 161.061798 52.843761 163.055786 94.72583 164.043839 352.94574 168.071426 26.696663 169.047272 152.724731 169.077316 36.23634 171.026154 41.139969 173.060837 351.772949 175.036636 4508.650391 175.05368 127.112915 175.075043 53.302589 176.08873 13.572239 177.05423 14.493232 177.071411 370.380157 179.030212 70.475639 179.06723 473.349426 179.08522 45.990238 181.043015 64.977982 181.046661 570.922485 185.059921 195.268082 187.056244 37.718052 189.05394 108.688354 189.068756 49.69136 192.082169 33.587414 194.100052 67.016037 195.061737 361.913116 197.078522 188.361206 199.036713 70.085266 201.053757 347.622864 202.08757 38.331421 203.070358 376.024963 203.076416 58.130486 205.066116 150.010666 207.062042 2110.233398 207.079849 99.698936 208.015381 13.781977 213.07225 39.21656 213.091064 40.416382 215.068222 267.959534 222.088715 14.814964 222.093262 210.820129 225.073135 1122.63562 225.090942 78.407112 227.068222 936.306213 243.081299 76.796692 303.178589 28.09807 321.180969 41.894333 END IONS BEGIN IONS TITLE=CCMSLIB00016264544 PEPMASS=583.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ivosidenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1 INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40) INCHIAUX=WIJZXSAJMHAVGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264544 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264544 SCANS=603 27.866827 10.19535 103.028275 161.631882 123.042778 49.615742 131.059921 154.09053 132.067307 101.294075 157.062622 333.215027 158.07106 40078.347656 158.087799 268.143494 158.877777 21.869532 159.006485 18.911869 159.350006 20.085352 163.030991 53.659767 166.042145 77.707504 172.051086 830.814514 186.050659 77.893318 186.066513 68896.695312 186.082809 725.441528 186.17923 29.768051 187.025879 44.427139 187.613831 36.76683 187.93544 26.651115 188.121872 24.986465 214.061172 5574.22168 230.053757 608.412537 235.043365 136.343857 235.052322 99.470154 236.045105 89.512306 370.092316 1723.485596 372.090027 529.970886 END IONS BEGIN IONS TITLE=CCMSLIB00016264545 PEPMASS=521.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Surinabant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(-c2ccc(Br)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 INCHI=InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31) INCHIAUX=HMXDWDSNPRNUKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264545 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264545 SCANS=604 79.054733 79.764854 150.102615 112.708023 151.147522 83.759102 291.231293 12.571838 349.27066 19.453207 407.314178 26.531605 420.950104 17096.384766 422.948059 21632.992188 440.95816 1501.586426 459.340149 83.832344 519.37262 18.571955 END IONS BEGIN IONS TITLE=CCMSLIB00016264546 PEPMASS=502.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azeloyl diethyl salicylate [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccccc1OC(=O)CCCCCCCC(=O)Oc1ccccc1C(=O)OCC INCHI=InChI=1S/C27H32O8/c1-3-32-26(30)20-14-10-12-16-22(20)34-24(28)18-8-6-5-7-9-19-25(29)35-23-17-13-11-15-21(23)27(31)33-4-2/h10-17H,3-9,18-19H2,1-2H3 INCHIAUX=LIBAUACOIKWWKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264546 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264546 SCANS=605 53.04071 149.0 55.017406 517.0 55.054367 457.0 55.060169 128.0 67.054489 780.0 69.032539 134.0 69.070389 323.0 77.037956 242.0 79.054688 799.0 81.070107 824.0 83.087601 96.0 91.053696 241.0 93.069984 302.0 97.101692 311.0 98.946465 11.0 107.048592 129.0 107.084648 738.0 109.066513 113.0 109.10096 118.0 109.107521 36.0 121.028511 3117.0 121.035248 200.0 121.708336 51.0 121.985725 23.0 125.095772 476.0 125.10704 85.0 133.888519 11.0 135.083344 93.0 139.038376 338.0 139.04393 127.0 153.089752 973.760315 154.116104 116.0 154.139511 45.0 167.072723 68.0 171.114471 24.0 175.038254 94.0 268.835175 11.0 273.113983 162.0 339.946808 11.0 373.809021 12.0 459.339874 69.0 580.243347 76.0 726.832947 89.0 761.733582 11.0 839.535217 11.0 1078.792236 11.0 1174.4198 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264547 PEPMASS=507.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azeloyl diethyl salicylate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccccc1OC(=O)CCCCCCCC(=O)Oc1ccccc1C(=O)OCC INCHI=InChI=1S/C27H32O8/c1-3-32-26(30)20-14-10-12-16-22(20)34-24(28)18-8-6-5-7-9-19-25(29)35-23-17-13-11-15-21(23)27(31)33-4-2/h10-17H,3-9,18-19H2,1-2H3 INCHIAUX=LIBAUACOIKWWKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264547 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264547 SCANS=606 23.238222 11.0 71.289978 11.0 121.028336 83.0 142.058487 112.0 189.052658 195.0 236.079224 83.0 237.832016 22.0 340.190125 56.0 341.136658 3070.071289 342.49408 11.0 342.799347 11.0 342.91568 11.0 353.433441 11.0 359.149719 242.0 386.869232 11.0 415.273926 92.0 448.308807 89.0 506.828827 90.0 507.199615 2445.287842 507.223938 106.0 509.257324 21.0 509.480652 30.0 510.005463 20.0 511.364807 11.0 525.446777 11.0 614.54718 20.0 622.170837 11.0 632.192932 11.0 642.93219 11.0 1215.835327 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264548 PEPMASS=425.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WAY127093B racemate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1 INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29) INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264548 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264548 SCANS=607 56.01289 185.64328 57.044968 84.826569 69.071419 109.413834 73.039604 425.048615 80.049789 95.234344 92.049103 150.548294 93.032219 88.706627 93.057747 1765.661743 99.05555 1906.401245 104.048523 116.972435 119.048859 256.720459 130.041122 91.306656 132.043915 388.473724 135.055435 15761.470703 135.065857 106.843269 135.136108 17.916943 136.049103 176.53447 145.050247 102.919678 147.044189 196.414612 149.047867 221.885788 151.075546 308.262634 160.038956 711.099548 162.067062 684.789246 164.071335 241.184433 174.055588 325.354034 177.052338 93.569527 181.098511 322.390564 192.064362 366.914337 192.072281 68.468407 205.09845 37.196999 223.107529 2953.727051 223.125519 132.663345 224.105759 41.762764 249.160095 224.135925 291.171021 5634.870117 291.184082 47.534859 END IONS BEGIN IONS TITLE=CCMSLIB00016264549 PEPMASS=388.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nemonapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1 INCHI=InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26) INCHIAUX=KRVOJOCLBAAKSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264549 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264549 SCANS=608 65.038284 219.81694 77.038544 1083.177856 82.065552 270.70224 84.081329 105.278412 91.0541 7656.819336 91.067032 48.108547 91.791542 11.806211 92.049866 268.889435 95.050034 70.68705 98.999474 43.956348 100.008041 105.16433 100.997635 105.411377 104.050423 993.644287 106.059532 11.923947 107.072723 669.760498 107.360718 14.18388 113.014771 584.829468 115.00959 44.494926 120.082108 93.335152 127.01812 1273.191162 127.086601 70.23893 128.030045 53.212391 129.015747 165.1418 134.06012 72.598663 140.025787 2220.393555 142.023514 297.937164 142.042099 290.953796 144.039734 97.888298 155.013306 3625.898682 157.010025 480.129822 158.035706 58.460098 160.03154 46.918159 168.021408 886.990723 170.016449 222.165054 170.035843 212.663742 172.112228 40.600609 174.127899 329.172668 183.00798 775.920776 183.018478 26.560408 197.856735 16.815483 197.91011 31.341042 198.017487 53.202675 198.031631 40212.078125 198.049942 142.147186 198.236893 13.209836 198.981445 37.362026 199.050812 39.514252 199.175064 44.000736 199.320511 11.737224 199.600861 23.045778 199.754913 30.887367 199.765411 17.072962 200.02887 5776.829102 200.044983 21.778656 200.317825 29.053541 200.604141 13.075347 201.042969 10.722166 215.059036 33.561516 281.104462 238.569733 388.180634 635.897461 390.171173 87.11628 END IONS BEGIN IONS TITLE=CCMSLIB00016264550 PEPMASS=358.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Triclabendazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1nc2cc(Oc3c(Cl)c(Cl)ccc3)c(Cl)cc2[nH]1 INCHI=InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) INCHIAUX=NQPDXQQQCQDHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264550 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264550 SCANS=609 35.316887 11.0 65.286079 46.0 107.844589 72.0 122.68045 11.0 127.004272 89.0 136.00473 29.0 139.991699 83.0 148.010345 116.0 149.393143 11.0 152.003677 71.0 153.018082 97.0 163.032715 99.0 163.054779 127.0 165.021103 936.0 166.999146 98.0 167.01944 132.0 170.979584 449.0 170.988602 72.0 182.976898 172.0 196.992462 413.0 198.01709 14.0 198.784744 21.0 198.972687 502.210541 200.020065 41.0 219.970139 83.0 242.022781 83.0 246.879913 110.0 249.984207 79.0 252.980469 68.0 252.992966 91.0 257.285339 11.0 273.997498 1255.111572 274.982605 105.0 275.99353 384.0 278.989716 94.0 291.008942 180.0 308.964874 225.0 321.862762 11.0 343.934235 5274.0 344.953827 78.0 345.1026 39.0 345.709747 56.0 345.969696 100.0 346.785248 24.0 347.47583 12.0 347.569519 29.0 352.609344 45.0 358.083557 13.0 358.211365 57.0 358.95813 3442.672363 359.976288 126.0 360.298187 35.0 360.462158 11.0 360.956085 1414.955322 508.724518 11.0 723.599609 11.0 998.914612 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264551 PEPMASS=419.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=K-832 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2-c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H19ClN2OS/c1-29-21-13-9-19(10-14-21)24-22(18-7-11-20(25)12-8-18)15-23(28)27(26-24)16-17-5-3-2-4-6-17/h2-15H,16H2,1H3 INCHIAUX=HEUAVAATAFEENP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264551 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264551 SCANS=610 65.038864 767.700317 91.054054 40101.445312 91.066284 319.205109 91.331139 38.510586 91.337021 10.457451 91.553986 40.053135 91.701576 26.468241 91.777351 47.361565 327.037018 57.372353 341.050873 150.903702 419.097046 415.505127 END IONS BEGIN IONS TITLE=CCMSLIB00016264552 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=79781-87-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(OC(=O)c2cnccc2)ccc(C2CCCCC2)c1 INCHI=InChI=1S/C22H27NO2/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)25-21(24)18-10-7-13-23-15-18/h7,10-16H,4-6,8-9H2,1-3H3 INCHIAUX=IKARRQFFZRTPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264552 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264552 SCANS=611 55.056553 90.175179 78.033707 844.915039 106.028641 251.944504 124.038895 503.385071 282.148895 477.883575 338.211761 1345.696411 END IONS BEGIN IONS TITLE=CCMSLIB00016264553 PEPMASS=343.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL14976005 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(Cc1cnc(N)cc1)c1cn(C2CCCCC2)cn1 INCHI=InChI=1S/C19H26N4O2/c1-2-25-19(24)16(10-14-8-9-18(20)21-11-14)17-12-23(13-22-17)15-6-4-3-5-7-15/h8-9,11-13,15-16H,2-7,10H2,1H3,(H2,20,21) INCHIAUX=UMNZFTZTLPYOTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264553 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264553 SCANS=612 23.388487 11.0 36.074135 166.0 50.61108 11.0 53.038437 85.0 55.053532 205.0 55.057842 98.0 80.049232 128.0 81.044388 139.0 83.035957 11.0 83.085999 470.0 83.093216 110.0 83.691299 26.0 85.085022 69.0 93.045609 85.0 95.059219 76.0 102.344933 73.0 107.06015 2077.0 107.067986 37.0 108.032242 102.0 108.810684 59.0 109.038246 304.0 109.563972 26.0 110.154961 32.0 116.050697 100.0 119.057907 85.0 122.744827 79.0 128.047165 115.0 131.059326 115.0 133.064545 67.0 133.073868 100.0 142.811768 67.0 143.059631 249.0 143.067139 100.0 146.070557 151.0 155.08049 104.0 160.086197 171.0 166.463745 11.0 170.071808 110.0 187.097809 4261.76416 187.245361 25.0 187.277603 51.0 188.688065 32.0 188.962158 76.0 191.115768 190.0 233.102661 106.0 236.150742 63.0 237.163101 126.0 249.673889 11.0 261.134827 184.0 263.193756 31.0 269.143494 26.0 269.175415 1885.507812 271.801392 43.0 342.64447 17.0 343.153442 88.0 343.210205 430.0 555.478088 11.0 657.838806 11.0 795.945496 21.0 821.744873 11.0 971.25116 11.0 1246.796509 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264554 PEPMASS=416.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]- [CCS=194.715]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3 INCHIAUX=DOUINBOCIFSYBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264554 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264554 SCANS=613 57.057014 670.113464 58.065048 4829.318359 70.065071 244.73497 84.079689 93.690094 86.05954 496.764618 88.076653 200.630829 100.075294 145.398819 108.044258 641.141418 115.053688 2781.114502 116.048416 883.804688 120.045341 105.06266 121.053528 77.103302 122.060829 256.844208 130.064972 5007.992188 130.076813 182.155792 140.049805 844.781555 142.065338 17191.595703 143.001968 55.497883 143.072845 23317.236328 143.087906 127.070282 146.060043 810.004639 156.083511 129.442841 157.074829 449.631653 158.061722 266.830658 160.076035 708.47937 164.072906 212.498734 168.081512 631.955139 171.091614 4014.305908 172.07486 707.547058 180.080765 122.486877 182.098602 125.084671 183.091461 639.87616 184.110733 145.73497 185.107391 6383.789062 185.11879 129.790009 187.031265 93.741745 195.112335 489.691772 197.106812 394.124969 211.122955 1491.030518 215.117859 433.410675 226.050919 408.606262 229.132095 684.955139 249.100952 102.195595 250.110245 583.986938 257.096436 67.690094 273.091034 104.646065 287.104095 844.566467 329.094208 162.955963 398.154236 645.971497 416.163116 9345.878906 417.571411 28.793396 END IONS BEGIN IONS TITLE=CCMSLIB00016264556 PEPMASS=376.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-3620 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC(C)Oc1cc(N)c(Cl)cc1C(=O)NC1CC2CCC(C1)N2C INCHI=InChI=1S/C20H26ClN3O2/c1-4-5-12(2)26-19-11-18(22)17(21)10-16(19)20(25)23-13-8-14-6-7-15(9-13)24(14)3/h10-15H,6-9,22H2,1-3H3,(H,23,25) INCHIAUX=RPFBSCLXMNVMRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264556 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264556 SCANS=615 41.039085 204.471375 42.034721 268.764984 44.050213 427.960602 55.053696 89.159683 56.049488 362.046387 57.057518 1184.899658 57.064224 49.56955 65.038857 208.200943 67.054405 1702.380981 68.049538 744.186157 70.065041 551.089172 77.038506 854.375854 79.054214 198.39415 80.04895 127.005157 81.07 113.946381 82.065208 3998.104004 82.072029 134.469406 83.064957 63.857475 84.034081 29.67205 84.080826 5384.852539 84.959671 66.433044 85.042038 62.875511 85.076233 369.730499 91.053947 1656.422363 93.057533 72.217552 93.069923 3027.572754 94.06517 1350.607788 94.077995 163.244247 95.085548 481.219238 96.080582 3169.550781 96.091866 108.008728 98.096428 2555.797363 98.103661 201.687897 98.10791 158.451019 99.094261 99.279594 108.081322 1404.748901 110.096458 709.249451 114.01049 314.466644 122.095268 779.144287 124.111794 2425.070068 136.076996 104.462738 139.122849 1057.856323 140.996246 95.476555 141.138214 287.843506 144.021164 239.134003 167.11763 6429.407715 168.550217 14.240033 168.993652 268.42276 170.000183 4213.764648 170.034409 23.041765 170.052231 65.479736 170.989182 284.995605 176.14064 89.174255 180.056839 56.599377 185.023087 84.984299 186.019852 513.127625 187.02684 1217.768311 189.022919 416.51709 227.05864 143.821075 235.061066 48.010452 236.047333 507.30246 252.065384 153.330811 254.06691 148.201324 279.089111 1197.575806 309.124359 1761.918823 309.136353 133.04303 345.134888 148.290405 END IONS BEGIN IONS TITLE=CCMSLIB00016264557 PEPMASS=316.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxfendazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1 INCHI=InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=BEZZFPOZAYTVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264557 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264557 SCANS=616 77.02581 299.084534 79.042198 52.396446 92.037247 88.609306 103.041237 369.574951 104.037094 1849.732666 104.049911 45.332756 105.046997 28.378714 116.036369 143.815384 118.049942 70.06739 119.048653 58.812923 119.058472 25.753712 120.05603 106.822021 125.005608 21.877048 130.040115 95.376099 131.048019 3363.088867 131.524033 10.30959 132.032059 47.593693 133.062958 17.645559 134.046967 70.338875 134.071472 52.091774 146.070847 109.511139 147.042206 276.887115 147.080109 150.83284 158.035721 47.207699 158.929428 13.927163 159.042633 22944.476562 159.058029 135.58371 159.065918 10.020034 160.038132 74.643074 160.712326 18.25515 161.017197 21.642494 174.032272 76.905457 175.037125 1207.775146 191.016693 108.105698 191.068909 6476.786621 198.036987 11.87548 207.009613 2633.8479 207.028488 40.444164 207.061844 111.193756 224.039627 29.04105 236.082733 44.390179 238.042923 54.151138 239.03569 965.906799 239.047089 50.437626 241.031784 44.890244 266.039551 81.234047 267.041473 39.547569 267.048187 101.192009 284.049011 1971.675171 299.072662 89.398308 316.072723 208.537643 END IONS BEGIN IONS TITLE=CCMSLIB00016264558 PEPMASS=427.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pratosartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc2c(C(=O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30) INCHIAUX=KCTFTBCZZUBAKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264558 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264558 SCANS=617 65.039642 57.358959 77.038361 760.347961 79.054436 485.344727 80.049477 490.815979 129.044754 322.074341 136.100998 42.57095 137.109619 18.546705 140.047668 140.128967 149.107849 56.359818 151.053284 290.348297 152.061615 525.791199 164.09523 391.573456 165.068314 431.72522 165.139618 90.677292 168.06691 157.062637 178.065002 519.372375 180.080948 2781.397461 190.064789 550.567261 192.068954 417.949097 192.080887 974.428955 193.123535 64.320045 193.133423 11532.103516 193.150253 64.947426 196.074783 65.229179 205.07489 666.242737 207.081787 56.836212 207.091873 20928.347656 207.103333 61.571033 235.099411 267.756378 384.207672 829.561462 398.208649 63.861744 399.219025 61.25005 END IONS BEGIN IONS TITLE=CCMSLIB00016264559 PEPMASS=483.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Seletalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1 INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32) INCHIAUX=LNLJHGXOFYUARS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264559 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264559 SCANS=618 103.029434 147.008133 121.038811 55.857735 130.037811 163.896729 132.055527 54.978062 147.066772 442.667236 251.037262 20.574217 253.036743 19.141794 266.046814 542.983826 269.02652 161.215759 271.024475 24.095631 277.038452 53.125469 282.037354 65.245468 283.06427 17.666748 284.023407 25.067863 300.027954 70.398651 310.023682 31.030254 317.020508 33.663006 317.027679 36.944149 319.023773 646.984436 319.03717 12.496305 320.033112 500.694061 321.02005 57.377731 321.027802 54.006634 335.018677 22.934631 337.035614 172.470932 348.033264 16.644888 350.041534 20.732866 360.111145 18.618553 368.071686 75.968178 380.05426 21.984222 387.101227 27.94455 394.068634 29.663275 395.080109 1083.466309 396.112366 13.426246 397.076935 151.994171 398.057983 30.808331 398.100677 10.655438 406.07254 421.823822 407.084076 94.295311 415.088684 84.992821 423.076416 181.748062 425.064728 12.024151 425.071442 235.661728 426.064087 14.247615 426.077057 21.788256 426.09256 16.156446 443.08255 1189.217285 465.080841 86.927971 465.08725 53.845596 483.095093 377.554962 484.083527 14.714616 485.091064 108.415161 END IONS BEGIN IONS TITLE=CCMSLIB00016264560 PEPMASS=491.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Edasalonexent [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36) INCHIAUX=JQLBBYLGWHUHRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264560 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264560 SCANS=619 79.054985 211.977539 91.054344 586.484314 93.069092 198.631638 117.069092 233.302124 121.02874 1356.798462 129.070068 129.074814 141.095444 29.998283 354.278595 1143.768066 END IONS BEGIN IONS TITLE=CCMSLIB00016264561 PEPMASS=311.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4-Bromophenyl 1,4-diazabicyclo[3.2.1]octane-4-carboxylate [CCS=178.761]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Oc1ccc(Br)cc1)N1CCN2CCC1C2 INCHI=InChI=1S/C13H15BrN2O2/c14-10-1-3-12(4-2-10)18-13(17)16-8-7-15-6-5-11(16)9-15/h1-4,11H,5-9H2 INCHIAUX=NPZZJJYBIXHESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264561 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264561 SCANS=620 42.042683 869.823181 56.055882 1677.37854 66.039688 100.22644 68.053833 99.335533 69.04847 194.203323 70.069321 257.028076 76.033936 259.803284 82.055824 335.439667 82.068039 173.090927 83.047501 32.332233 83.063248 58959.496094 83.074013 831.85907 83.328018 160.636383 83.333977 83.872742 83.343849 31.452887 83.637459 46.543812 83.655418 24.449583 83.680473 46.0 83.809975 46.32893 83.828506 40.557022 84.060486 351.016602 84.07888 163.302505 84.083206 93.102486 84.610268 42.661163 94.043892 149.353699 94.066307 108.003304 111.056725 2089.063477 111.093224 482.704193 139.088013 192.323975 154.949188 545.215698 154.956223 114.682709 156.946503 184.254517 182.957611 137.884308 241.980423 116.001648 283.008026 4686.197754 283.024994 180.887131 285.006226 763.440002 311.039764 5088.184082 313.036896 1390.69397 END IONS BEGIN IONS TITLE=CCMSLIB00016264562 PEPMASS=282.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Terodiline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C INCHI=InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3 INCHIAUX=UISARWKNNNHPGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264562 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264562 SCANS=621 38.024372 62.137714 39.033314 133.414658 41.047615 452.960785 51.029472 86.185486 57.075844 3581.242432 65.042931 566.255981 77.041786 857.901855 79.057556 1524.547852 84.361313 10.762831 89.040482 55.350529 91.056488 13468.347656 91.064415 280.593262 103.056168 1090.658447 105.050972 10.148186 105.071396 14061.541016 105.078644 122.554657 105.084099 67.026505 105.094536 36.501595 105.126434 26.842741 105.85656 13.112205 106.121552 37.258423 106.198898 17.960194 106.209763 10.662863 115.055443 67.827469 127.056412 69.478584 128.063934 77.493736 129.068924 74.395218 131.086426 1686.184204 141.072128 159.974213 151.05484 136.867188 152.062424 4608.858887 152.076126 56.64344 165.070435 3330.94873 166.821732 22.059244 167.085434 20135.224609 167.10112 183.150391 167.196442 50.32312 169.06543 27.375378 209.132629 63.915291 226.158539 368.870056 282.222168 54.142967 END IONS BEGIN IONS TITLE=CCMSLIB00016264563 PEPMASS=374.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Deferasirox [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264563 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264563 SCANS=622 46.072433 39.204529 53.045181 715.024414 63.027481 285.63266 65.043365 2400.129883 65.050644 149.779251 75.026817 58.981819 77.041977 509.148987 80.052734 2127.427734 81.035851 674.457458 81.047493 89.641563 90.035927 1007.348022 92.027435 98.582207 92.051979 1529.146729 93.037003 209.841721 94.030594 214.89772 97.027458 12.168623 102.034912 144.56636 106.041641 238.003403 107.056602 99.045776 108.045471 5367.619629 108.054649 42.01228 115.055367 273.266022 117.059715 104.701195 118.029854 683.503479 118.05204 183.485138 120.045265 2812.18457 121.05854 117.296547 122.031631 104.743843 127.054634 76.11908 128.063187 215.83316 129.070419 690.620056 130.182297 11.119145 133.039856 70.01577 136.039749 1325.973389 136.055191 149.801682 148.039474 174.72052 149.035873 79.562859 152.063004 258.36676 155.086578 164.748001 156.08078 260.466858 165.069641 183.740829 166.065369 562.753967 169.067154 98.538727 179.057541 74.75618 181.065292 245.515671 181.078033 269.992035 182.083359 327.997009 196.075638 103.078545 209.072113 224.979538 211.086685 444.137604 227.080292 145.381958 237.066376 250.487228 239.058441 322.417511 240.067352 324.119476 255.076096 173.883423 331.108215 248.528305 346.119171 655.598267 346.133698 67.862137 356.099701 153.634201 374.068481 102.255463 374.113647 41800.238281 374.138062 161.403641 375.132751 217.117676 375.294006 25.282997 376.199615 28.325924 377.031189 10.569254 END IONS BEGIN IONS TITLE=CCMSLIB00016264564 PEPMASS=343.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL157878 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(=O)cc(-c2cc(Br)ccc2)c2c1nc(C)cc2 INCHI=InChI=1S/C17H15BrN2O/c1-3-20-16(21)10-15(12-5-4-6-13(18)9-12)14-8-7-11(2)19-17(14)20/h4-10H,3H2,1-2H3 INCHIAUX=NKSWMXJXZNKDFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264564 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264564 SCANS=623 81.072945 115.609306 95.087387 88.113647 97.067238 158.821426 315.012817 11919.510742 344.042847 227.805573 END IONS BEGIN IONS TITLE=CCMSLIB00016264565 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CAPOBENIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC INCHI=InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19) INCHIAUX=MPTXLVRHYGBOQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264565 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264565 SCANS=624 39.032669 277.157288 41.047596 439.437042 43.026867 142.958069 45.04129 78.184448 51.028748 77.983215 53.04504 1151.833984 55.024197 94.330521 55.047371 65.08551 55.060337 403.649567 55.064285 124.776199 64.035912 88.344795 65.042778 903.072449 67.059029 261.156677 69.074219 1800.89209 73.068024 579.494019 76.033638 54.604145 77.042061 3885.189697 78.049332 285.788239 79.057648 1517.530029 81.036484 4079.994873 81.046867 54.950573 81.073067 523.485901 83.052582 121.677246 85.067543 88.281792 91.056816 120.40139 92.027695 336.712402 93.035728 780.573425 95.050941 895.195312 96.058861 2064.405518 96.067352 64.978889 96.082336 255.750687 99.047569 250.005081 105.034729 127.189606 105.04567 114.750351 106.042542 100.201004 107.014664 699.688904 107.050949 160.773132 108.058739 329.078186 109.029495 1005.076599 109.06617 1361.997803 111.044518 560.057373 111.081184 286.096436 113.061165 404.064484 113.068787 74.220665 121.028969 921.931152 121.040733 52.019535 122.036896 2428.711914 122.067299 114.001717 124.052818 2415.954102 127.038956 102.500153 133.050171 45.982922 134.037491 413.617889 137.023743 1972.973511 137.060806 115.097672 138.069321 497.0513 139.039474 1941.692383 139.076019 2622.823486 139.083771 48.621075 151.038818 796.41449 152.047119 4377.248535 152.062851 105.067574 154.062775 2877.016357 162.032364 100.302834 167.071213 2014.364868 169.085617 232.276276 195.054443 142.27298 195.065002 26064.837891 195.075638 111.302368 195.085159 109.017464 END IONS BEGIN IONS TITLE=CCMSLIB00016264566 PEPMASS=424.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YZE9GCM2BB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Cl)cc(CNc2c3cc(C#N)ccc3c(N3CCC(O)CC3)nn2)cc1 INCHI=InChI=1S/C22H22ClN5O2/c1-30-20-5-3-15(11-19(20)23)13-25-21-18-10-14(12-24)2-4-17(18)22(27-26-21)28-8-6-16(29)7-9-28/h2-5,10-11,16,29H,6-9,13H2,1H3,(H,25,26) INCHIAUX=VDXZLVXFVYDBNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264566 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264566 SCANS=625 51.029491 110.219421 77.041939 1389.612305 91.055344 31.55617 105.034698 1318.663574 105.048599 38.439449 155.026001 7763.558105 155.036728 219.270004 156.037888 16.486174 157.023285 941.370483 183.062561 12.534793 352.101074 56.100883 406.145325 21.052689 424.151306 43.074326 END IONS BEGIN IONS TITLE=CCMSLIB00016264568 PEPMASS=448.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2256294A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1 INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31) INCHIAUX=LQHDJQIMETZMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264568 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264568 SCANS=627 36.338879 13.332086 42.043873 53.474236 43.037342 94.909294 54.050205 26.642984 55.035221 84.175537 55.060322 452.188171 56.055386 44.608849 57.050716 1643.162842 59.066185 950.886047 60.450642 14.897051 73.080444 44.402172 79.057915 85.60437 81.072693 1873.471191 81.079369 58.302837 82.042931 1029.27002 82.05233 10.336116 83.088814 552.11731 84.057991 683.471069 84.065697 45.823509 98.073425 483.722992 98.082367 19.098328 99.067871 941.630798 99.079018 44.642834 109.066505 199.419647 123.065689 64.799225 123.081787 22.363134 126.091164 50.704048 134.04303 47.172066 140.093384 6075.71582 140.105988 200.810883 141.090668 206.840561 151.087112 55.805813 160.039978 76.065765 161.051819 92.053551 164.093643 48.67696 166.073227 212.596313 178.110123 33.309597 184.036987 2043.151733 184.05864 26.258392 207.124039 49.291759 220.155426 287.761749 227.041626 56.890003 248.150726 7559.147461 248.174713 21.176991 249.144485 28.449358 249.175476 10.82642 289.111481 35.198574 289.115021 28.385088 291.109222 37.332073 309.121765 1353.112549 430.196472 241.962204 448.19046 14.543603 448.207062 8005.624512 448.242096 52.601048 449.190735 68.391449 END IONS BEGIN IONS TITLE=CCMSLIB00016264569 PEPMASS=428.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=C6EK6NL6LL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O INCHI=InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26) INCHIAUX=SXWTYPIIBMLMNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264569 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264569 SCANS=628 178.075394 32.337631 207.091354 85.597908 428.116791 81.834572 428.124969 40.856869 END IONS BEGIN IONS TITLE=CCMSLIB00016264570 PEPMASS=526.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1378610 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(cc1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1noc(-c2ccc(Cl)s2)c1 INCHI=InChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)20-12-16(29-35-20)13-31-19-11-14(25(33)34)1-4-18(19)28-23(31)24(32)27-15-7-9-30(10-8-15)17-2-3-17/h1,4-6,11-12,15,17H,2-3,7-10,13H2,(H,27,32)(H,33,34) INCHIAUX=OQKCDMANESWBJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264570 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264570 SCANS=629 44.057949 69.960129 55.060547 659.644104 56.054844 182.090317 68.053314 48.370811 70.069115 393.27005 72.084244 30.114662 81.07341 145.065842 82.067459 147.200729 84.082993 179.452576 94.066544 32.215267 96.044319 48.787281 96.081841 365.127167 122.097084 107.958008 124.11248 2202.431641 125.071114 182.901093 125.084198 25.353983 129.043839 25.147083 135.014053 80.899307 139.085831 59.111103 142.972595 94.919098 144.953201 34.556274 145.04071 87.789207 163.049133 48.000778 167.11824 4398.129883 169.982513 91.395432 175.049423 116.775337 256.027893 20.758902 342.010132 74.316689 360.021606 1654.091675 361.28717 18.602108 362.013336 173.970657 403.027252 35.222469 455.060272 56.178482 526.129395 171.932404 END IONS BEGIN IONS TITLE=CCMSLIB00016264571 PEPMASS=463.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMCINAFAL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3 INCHIAUX=NSZFBGIRFCHKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264571 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264571 SCANS=630 35.424377 11.0 72.206429 11.0 87.084023 92.0 92.405151 11.0 95.087387 176.0 97.029861 149.0 121.06604 195.0 127.038704 109.0 137.075272 150.0 141.312866 11.0 171.082626 220.0 191.092941 39.0 195.113068 71.0 198.052841 11.0 225.094528 123.0 227.106644 98.0 237.124954 55.0 253.120224 160.0 253.153473 103.0 257.134827 81.0 259.115662 91.0 263.14679 182.0 265.162598 77.0 345.205566 93.0 388.58252 11.0 647.342834 11.0 672.371521 11.0 695.619751 11.0 769.755676 11.0 912.64386 11.0 946.739563 11.0 984.868469 11.0 1063.7948 11.0 1201.199707 20.0 1268.977783 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264572 PEPMASS=356.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azastene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2c1onc2 INCHI=InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3 INCHIAUX=AXLOCHLTNQDFFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264572 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264572 SCANS=631 41.047508 108.788628 42.042503 61.040604 43.02684 224.03772 44.058079 173.847473 54.040295 327.140991 55.060638 229.449356 56.055656 609.738586 67.058479 426.176849 68.053917 168.872086 69.073952 82.930771 70.032814 793.375549 70.06987 354.956146 77.04126 288.405212 79.057564 719.186401 80.052422 66.462059 81.07267 473.329346 82.03183 159.14975 82.068771 288.645081 83.051308 132.364914 83.08757 53.276672 84.0467 1007.71167 84.08345 74.675133 91.056488 1142.565796 93.07177 1465.026489 94.067558 126.449806 95.05024 102.004883 95.087181 744.322083 96.045876 251.376282 96.083046 181.6017 98.060783 115.732162 98.099449 110.085281 100.04052 87.377602 103.055122 139.706604 105.071739 1293.217773 106.066643 250.855591 107.049255 57.103642 107.087021 1530.479126 108.045174 177.347427 108.081131 357.740204 109.066307 171.737564 109.102676 370.090973 110.060844 138.24263 110.097893 68.538673 117.071671 357.844574 119.074425 76.86792 119.086716 1263.233154 121.066841 109.261719 121.101974 773.508606 122.061218 276.476349 123.0811 276.467743 125.096115 232.871429 128.061859 142.639771 129.070587 464.414459 131.085526 637.67804 132.081192 153.275879 132.095459 74.558403 133.101273 540.16272 133.109634 70.553406 134.059875 47.422321 134.097031 2083.775635 135.080612 72.686523 135.104446 260.618927 135.118195 184.283905 136.078079 96.483643 141.069077 144.090286 143.072571 120.658859 143.086075 566.158569 145.102005 678.660828 147.082397 63.234779 147.117111 281.113281 148.07579 100.775322 148.111984 471.9552 150.091003 359.197662 152.107452 110.53495 153.069031 68.879807 155.084961 171.414337 156.083084 78.601936 157.100754 485.428131 157.10994 79.480118 158.095139 250.522766 159.082642 55.048603 159.117294 562.354614 160.114792 150.592636 161.134628 219.451172 162.090317 64.83799 162.127441 79.564934 164.106964 109.29863 168.093521 94.462708 169.105286 97.454926 170.107376 192.961014 171.118301 330.199097 172.112839 87.076141 173.098434 74.389374 173.132675 285.77655 174.128571 188.249496 175.109055 94.916275 175.147903 123.273743 178.123016 82.811722 181.099594 114.911934 183.117432 317.255524 185.134781 424.253204 187.134583 69.84893 187.152023 54.257458 188.109421 53.431709 189.163361 54.70108 190.123581 92.545044 191.144012 53.114712 195.118057 140.247437 198.139053 50.570511 199.149841 148.079102 200.142731 122.389641 201.161606 85.091911 209.13266 74.436409 211.146027 134.287079 212.115997 53.565769 213.128479 114.162529 213.163879 104.193466 215.139648 90.09668 223.145096 146.822571 225.163498 80.615944 227.178284 133.195053 229.161011 60.228855 230.153534 57.269924 236.162201 74.171242 241.193619 142.204849 243.176483 72.714462 250.172485 43.525646 253.194702 107.790977 265.195831 54.087914 267.211578 226.034103 268.200684 44.449051 269.192657 84.376427 279.210907 120.913208 282.194794 67.332321 285.222504 63.006123 286.215546 327.04068 293.225952 87.513412 296.204346 83.376854 296.238617 218.172256 298.213928 129.142319 300.196838 37.715416 302.248596 59.870678 312.241943 47.014736 313.240906 148.143768 314.248657 1417.976929 315.266571 51.262302 321.222565 197.22937 328.263214 297.84845 338.247955 256.16452 356.258026 3934.185303 END IONS BEGIN IONS TITLE=CCMSLIB00016264573 PEPMASS=419.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FRG8701 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C[S+]([O-])Cc1ccco1)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25) INCHIAUX=IWLUMUDDKHJJPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264573 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264573 SCANS=632 39.024364 91.593353 55.054699 118.197784 56.014194 185.494736 56.049797 2092.919922 56.057049 212.37265 58.065369 2751.533447 58.071171 63.542011 67.054611 306.22049 68.050323 132.311539 70.065041 2035.725098 70.071678 168.226959 71.03421 79.787628 72.044556 865.141113 77.038979 507.857819 78.046867 1054.668579 81.034119 1193.701538 82.065598 207.729279 83.07283 824.510437 84.043892 665.187256 84.060028 87.340721 84.081169 28683.287109 84.091614 345.246185 85.077614 224.623093 85.088455 2190.562744 86.096512 4525.879395 87.068069 322.784119 90.045715 470.066498 91.054596 961.155701 95.048454 109.30397 97.088577 86.750877 98.09655 5640.076172 99.068146 6059.118164 100.075951 8587.436523 102.001274 161.652267 104.062996 133.564178 105.032608 201.967316 105.070435 1655.565796 107.048965 12298.191406 111.107292 82.56768 117.069199 981.698792 117.996872 154.681442 118.993111 100.802216 119.049225 6230.311523 119.067291 45.988918 119.085297 1293.083862 120.040497 39.011082 120.294197 22.604433 121.064667 511.820129 122.059883 243.845978 122.097099 208.63768 124.050781 133.0 131.049561 885.192078 133.064774 6588.919922 133.076385 148.080521 133.08786 640.942749 134.026932 164.718185 134.059525 279.577087 135.025742 110.274796 136.076141 368.000885 144.056824 159.784119 145.064056 2356.007812 146.027374 599.646301 146.072403 19128.332031 146.085678 247.006927 147.035004 1468.822388 147.08905 122.941086 148.051819 299.759888 148.087585 2362.649414 150.014236 79.406647 151.021957 503.147552 161.081253 87.197784 162.055359 291.590393 162.125336 96.289383 163.133118 306.916962 165.11438 598.477173 174.091324 72.26371 175.136581 1924.962891 179.049774 95.395569 187.098343 112.43232 190.084564 413.359375 190.122772 1160.043945 191.130295 27635.027344 191.144897 324.834808 192.081558 36.908401 193.055161 65.56768 194.041229 101.681442 202.160248 149.285873 203.169708 587.766602 204.102676 358.103241 204.138351 34491.347656 204.155273 349.440765 204.330719 38.43232 205.110275 1472.447632 205.280701 41.512836 205.33165 47.564175 217.169785 300.644684 218.154251 12366.71582 219.28038 26.0 221.129562 535.55658 235.068146 69.146446 235.143509 951.283264 235.154144 98.985413 246.172546 159.377472 247.144836 340.64563 247.182648 69.249123 248.185913 184.05835 249.196289 4989.634277 250.189774 176.420685 253.076965 513.282349 260.187439 651.533997 261.15976 185.703049 262.161194 75.666298 275.176117 1819.334473 289.191711 837.203369 290.197815 1342.501099 322.169556 85.908401 337.868134 54.725208 338.029449 21.31505 338.091125 44.879227 338.128662 69.315048 338.165985 76882.015625 338.187927 932.433411 338.708557 60.985413 339.460327 36.380978 339.585815 20.025669 339.606079 41.761959 339.749786 29.278301 339.763214 24.842474 340.085663 49.813297 340.515381 47.329639 END IONS BEGIN IONS TITLE=CCMSLIB00016264574 PEPMASS=403.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rafabegron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1c[nH]c2c1cccc2OCC(=O)O)NCC(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27) INCHIAUX=FHEYFIGWYQJVDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264574 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264574 SCANS=633 103.054573 975.407959 111.04557 64.155502 116.049202 109.239235 117.05764 569.794861 125.014503 511.098969 128.061157 444.543518 130.065613 901.378235 130.074951 130.423767 131.084213 384.780212 132.044952 1693.767334 139.030716 677.370605 141.070526 190.245682 142.064224 49.096184 143.072266 425.018127 145.088226 768.621155 146.060715 681.022644 156.079956 625.831848 158.060516 571.222473 158.072083 222.459869 158.097717 555.396667 171.06868 724.812195 173.083206 1335.716187 180.058029 4137.992676 181.055023 102.499054 182.053711 464.053314 184.076416 113.387619 186.091614 4380.79541 191.058044 466.990234 198.068604 440.594574 200.06424 117.950188 206.08252 162.312469 232.096848 11118.376953 END IONS BEGIN IONS TITLE=CCMSLIB00016264575 PEPMASS=398.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=drotaverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OCC)cc(C=C2NCCc3cc(OCC)c(OCC)cc23)cc1 INCHI=InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3 INCHIAUX=OMFNSKIUKYOYRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264575 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264575 SCANS=634 77.038109 99.157204 79.054039 79.7071 81.041924 12.770482 91.054665 188.694382 107.051559 87.704758 109.064224 104.225975 110.035805 72.928696 118.0672 43.518097 120.056541 63.673775 120.080727 151.88887 123.044579 383.798126 130.064224 30.308928 131.051392 24.770718 133.0522 55.984402 133.062256 96.975784 136.052719 81.58667 137.059937 265.021423 146.059982 120.179901 148.077057 299.593506 149.060699 149.351669 151.075974 121.903595 162.054062 71.921356 162.060059 59.243275 163.062668 379.075623 164.071838 50.383099 165.088181 58.569897 176.069672 160.844635 176.109039 31.098438 188.108109 27.954044 190.083359 80.885216 191.093155 93.753471 203.0923 109.775558 222.095276 28.993898 224.103806 39.870995 229.108597 36.797302 233.141083 89.955048 238.086105 106.791672 240.102081 84.158875 253.108261 76.907516 254.115036 217.55452 266.121246 67.703911 268.095337 64.429192 268.13324 46.231091 269.104675 792.924133 270.115082 32.912037 279.117157 52.200718 280.094177 17.212412 280.128632 60.776779 282.112793 930.345398 285.097321 34.562862 285.131866 30.588518 294.111847 48.001873 295.117065 19.471931 296.126862 311.508728 296.164856 24.033892 297.09906 90.370369 297.149536 42.296471 298.106995 662.13385 298.143158 220.589813 308.12793 111.172829 308.164642 32.843815 310.106079 154.184143 310.116486 77.167641 310.143005 140.310333 310.158173 37.142292 312.123596 292.94516 312.160065 199.52301 313.129395 620.020386 314.169556 72.027908 314.175507 537.943054 322.143097 74.162262 324.158325 509.731201 324.169098 91.657127 325.128876 14.61978 326.137543 3062.519775 326.152222 53.133736 326.172272 176.728577 326.179901 98.317528 327.130981 138.894333 338.172119 15.438971 339.182678 284.746521 340.153839 1311.375244 341.160278 1566.052734 342.169403 1727.124146 342.206146 178.505783 350.167847 25.447098 350.177551 109.543732 352.175812 32.459488 352.18988 696.867371 354.158447 76.050148 354.169586 8742.985352 354.183838 91.363052 355.900085 17.142406 368.185059 1496.632446 369.186584 68.126266 370.200958 9383.0625 370.234222 23.524046 370.245422 18.438591 370.275299 31.066872 398.23233 16188.717773 398.282898 13.418544 399.21347 27.441935 399.255493 44.88916 399.568695 43.252605 401.474182 13.871099 END IONS BEGIN IONS TITLE=CCMSLIB00016264576 PEPMASS=441.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PAF-AN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC INCHI=InChI=1S/C28H28N2O3/c1-31-25-16-20(17-26(32-2)27(25)33-3)9-8-19-10-12-21(13-11-19)24-18-22-6-4-5-7-23(22)28-29-14-15-30(24)28/h4-7,10-13,16-18H,8-9,14-15H2,1-3H3 INCHIAUX=FKRBSORUVOGNEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264576 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264576 SCANS=635 121.102737 33.461952 123.079498 14.952099 205.089417 81.404633 216.081589 39.851349 217.092499 56.893333 232.098022 55.73756 258.116943 101.296112 260.130676 16686.632812 260.1492 48.441708 367.18222 45.707573 379.179474 576.015198 379.187134 14.70183 380.174408 42.361904 383.174011 335.353577 395.166351 50.004551 395.179718 128.847107 396.174835 41.506149 397.188934 436.949829 398.180695 12.624115 407.176544 93.301315 409.190491 19.413961 411.169769 4158.657715 411.206757 65.974319 425.186279 1436.880615 425.216064 43.737869 440.901154 38.664444 441.217163 20023.923828 441.240356 200.58226 441.395538 36.782253 441.789307 70.374229 443.121063 13.109714 443.678864 22.851736 444.009338 18.562021 END IONS BEGIN IONS TITLE=CCMSLIB00016264577 PEPMASS=444.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selinexor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1nccnc1 INCHI=InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31) INCHIAUX=DEVSOMFAQLZNKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264577 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264577 SCANS=636 40.018681 523.419434 40.022614 70.802841 53.002502 1580.748779 67.029648 44.723885 68.013123 965.945251 81.04512 270.725983 94.040512 301.823242 95.025826 197.572479 95.049149 156.105942 110.057945 371.578827 111.066734 1337.658325 145.052505 70.126091 163.061859 121.376205 240.023026 58.707973 282.037933 36.842941 282.045654 691.91272 307.028748 333.626678 308.027008 47.168255 334.041443 2913.452637 406.081909 15.982221 426.092682 36.955498 END IONS BEGIN IONS TITLE=CCMSLIB00016264578 PEPMASS=396.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DIAMOCAINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1 INCHI=InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3 INCHIAUX=JSELIWGNAHBPAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264578 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264578 SCANS=637 44.050587 156.486542 56.049767 2303.470459 58.065243 335.802185 70.065689 460.643646 77.039719 393.96582 79.054085 194.813095 82.06559 120.388367 91.053864 471.31781 93.069427 95.420364 100.111618 147.706909 103.053802 787.540344 106.064827 1083.204102 118.065422 2004.005371 118.072601 121.227982 118.122498 763.896118 120.080925 10686.176758 120.089722 88.418182 131.085007 213.349823 132.07959 556.47345 134.097534 557.802185 143.081512 98.322906 149.107407 2702.064209 158.094711 88.935272 160.112091 1374.600708 161.107498 1399.803345 162.126617 94.867638 172.111481 154.743271 174.127335 227.223267 186.127899 1058.333862 279.185883 735.237732 358.958496 10.548364 END IONS BEGIN IONS TITLE=CCMSLIB00016264579 PEPMASS=406.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=C6EK6NL6LL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O INCHI=InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26) INCHIAUX=SXWTYPIIBMLMNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264579 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264579 SCANS=638 21.758701 16.980858 65.038872 2783.380859 121.028397 8609.34375 121.040192 113.831169 121.101814 15.354683 122.042786 67.535843 139.037796 83.358887 149.023254 34372.363281 149.03656 262.383301 149.776306 14.974232 149.81842 14.273211 149.976379 14.97758 150.244415 26.648249 150.333313 16.728231 188.259964 10.951234 256.110901 35.187851 278.081299 89.450783 289.096741 434.305969 360.136047 143.342468 388.130951 107.159439 END IONS BEGIN IONS TITLE=CCMSLIB00016264581 PEPMASS=370.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cilostazol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCc2c(ccc(OCCCCc3nnnn3C3CCCCC3)c2)N1 INCHI=InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26) INCHIAUX=RRGUKTPIGVIEKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264581 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264581 SCANS=640 34.284386 39.157505 39.023392 200.710999 41.038853 132.195251 43.055965 49.090195 44.048828 41.471565 53.03891 524.161926 54.033855 340.235474 55.001484 11.397765 55.018234 2243.991211 55.029339 2067.787598 55.054691 3286.685791 56.049622 337.647034 67.054512 734.656311 68.049431 252.283859 69.044472 570.299744 70.065132 227.075485 77.0382 206.468231 79.053825 123.484001 80.049545 873.423523 82.053268 247.328964 82.065361 1502.622192 83.086296 706.829346 83.101212 16.387257 91.054756 134.497726 94.064896 162.863556 97.076294 428.133698 98.083923 1425.361572 103.053886 99.983322 105.070366 130.042419 106.064728 343.90625 108.057053 31.257616 110.059692 93.865562 116.04921 177.181366 117.069893 86.764641 118.065269 940.221191 119.048363 139.024551 119.073799 94.734695 120.082535 315.258026 122.060188 1061.106934 122.072662 48.93401 125.082535 6666.690918 125.091972 62.483349 125.79937 21.685884 128.049576 84.290871 129.069656 45.249516 130.063919 133.050278 131.053085 94.323631 131.08429 59.694309 132.080643 235.329224 133.051941 50.183094 134.060379 983.805481 134.072845 47.864716 142.063354 119.33149 145.077423 38.526608 146.060181 1022.02478 146.097748 163.654465 148.075592 796.701904 156.080627 93.361656 158.059418 83.400948 160.076309 544.166016 162.055466 759.102966 164.07074 2050.43042 172.076187 28.952253 173.070404 209.230423 174.055679 100.229111 174.091965 1260.957764 176.070953 1897.276611 184.075272 151.043274 187.048309 96.708504 188.108215 96.974831 189.066849 420.162415 190.087708 47.432129 200.071518 166.471146 201.065414 915.677307 201.102264 166.839096 202.0867 1555.439453 203.1194 68.596542 214.084747 42.53278 215.081985 97.766281 216.101242 112.50898 218.118286 391.202362 226.086105 123.764839 228.088974 68.502411 228.101669 107.649231 242.127701 49.724106 243.11319 623.862122 245.129578 312.462494 260.138855 159.435562 288.142883 59.337608 288.148621 580.350342 END IONS BEGIN IONS TITLE=CCMSLIB00016264582 PEPMASS=524.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PENFLURIDOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2 INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264582 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264582 SCANS=641 41.027428 177.615067 42.034206 3187.73877 42.037441 248.990189 56.049873 2774.807373 56.057716 108.458572 57.014133 126.816093 59.028343 101.023026 60.044102 107.16938 70.064705 395.953796 71.070335 169.214798 72.081215 206.908417 77.038429 538.450134 83.029411 967.503113 84.043724 163.915726 84.080093 222.722824 91.055466 164.788513 97.045883 107.304146 103.053932 4698.936523 106.053391 47.167328 108.769394 71.22937 108.953941 59.582119 108.987709 41.733566 109.026108 255.768661 109.031982 23.915089 109.045258 140635.328125 109.05732 4411.492676 109.324097 11.111676 109.347816 324.213745 109.35424 310.770081 109.561989 23.860146 109.628777 35.615551 109.705063 31.455322 109.854477 21.55302 109.880775 41.978214 109.984222 27.295095 110.011604 34.622486 110.031021 58.353069 110.067955 73.884033 110.10659 35.427582 110.137459 36.285885 110.192215 18.572094 115.055206 331.786377 121.044312 1399.511353 123.060516 12444.829102 123.075111 186.568237 123.840355 34.31937 129.04541 172.472168 129.070007 1408.758423 133.045685 119.753021 134.053497 617.14801 135.060455 6962.528809 147.060532 2241.188477 149.076309 19817.994141 149.089096 298.841827 150.088699 177.044693 183.060547 2540.008545 188.044159 249.537292 196.067932 89.457329 197.058823 120.029472 197.076035 136.558762 201.028397 761.329712 202.051773 215.516327 203.067001 8940.716797 205.50975 15.566297 206.135925 113.205849 217.083496 122.391708 250.062363 88.760384 262.060089 1641.633423 264.055603 200.329437 274.060364 325.89856 279.053375 55.218262 292.07019 1232.042969 344.180664 72.522026 428.14093 261.1073 523.993591 22.611977 524.046082 30.8382 524.065491 90.377869 524.178894 117885.90625 524.205566 4838.946777 524.376221 24.610296 524.462524 73.596634 524.48053 18.224491 524.554626 16.156815 524.760376 24.505608 524.856445 216.309784 525.071289 77.567162 525.460022 28.772255 525.570984 31.160931 525.593262 28.639229 525.648743 44.797775 525.669373 22.572689 525.766113 58.755619 525.994446 26.596424 526.039124 27.240152 526.128357 61.490162 526.153442 390.278229 526.499878 64.60585 526.678589 70.487816 526.704285 34.595882 526.843445 67.689728 527.479553 20.182281 527.696045 34.060307 527.842468 20.371984 528.238831 35.079975 530.090759 11.028286 808.376099 45.952206 END IONS BEGIN IONS TITLE=CCMSLIB00016264583 PEPMASS=356.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZD-2486 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25) INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264583 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264583 SCANS=642 42.031872 26.34864 43.017246 53.228466 51.021194 49.405769 55.053398 173.523178 56.049469 56.038162 59.048313 143.688507 65.039505 52.114349 67.040596 54.891148 78.03289 115.51297 79.041893 210.649811 79.053886 53.120953 80.049667 1498.131104 83.048904 48.345154 84.053627 37.15218 91.056534 98.420433 93.057343 1588.826172 94.042252 60.4356 94.05262 296.532135 101.060112 89.752319 104.04995 86.377579 105.045601 34.349586 106.052551 332.737732 106.064842 276.955139 107.051025 130.006622 107.060715 6333.248047 107.069756 61.897148 107.07415 123.34111 108.046326 94.804672 108.056732 240.89595 116.049553 72.913361 117.057907 65.339561 118.066071 70.720497 119.062057 39.711147 120.044113 455.473145 120.068085 128.352997 121.039307 13.251619 121.051979 938.484924 121.076355 2896.409424 121.087395 52.182652 122.072647 32.996502 123.092628 113.130066 132.043991 42.114063 133.049911 33.815128 133.077728 409.684845 134.060043 808.410828 135.068436 975.194519 135.092636 530.210327 146.06131 86.907303 146.09697 55.374241 147.092941 72.70015 148.076569 713.181274 148.096573 36.291454 149.072525 69.695862 149.107254 378.804932 162.092072 92.382439 162.104218 57.648651 220.095093 82.126724 248.131088 41.270397 254.122055 82.696777 254.13092 69.399803 255.129654 124.911697 255.137375 1230.40564 338.186584 711.846375 356.06839 10.702945 356.197906 19266.611328 356.219421 215.911011 356.254944 35.63126 357.722565 22.531288 358.749603 16.450924 359.094025 11.561913 END IONS BEGIN IONS TITLE=CCMSLIB00016264584 PEPMASS=358.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chf 1255 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2 INCHI=InChI=1S/C21H27NO4/c1-13(20(24)14-4-8-17(23)9-5-14)22-16-7-10-18-15(12-16)6-11-19(25-2)21(18)26-3/h4-6,8-9,11,13,16,20,22-24H,7,10,12H2,1-3H3 INCHIAUX=JWRFCMVNMCTPJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264584 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264584 SCANS=643 43.015705 118.803703 55.053226 182.958344 56.048584 74.396011 57.032494 186.538681 75.044304 97.101883 77.0382 132.129227 77.047806 31.516285 79.05471 162.201004 91.054611 1104.091919 103.054581 205.589615 105.070084 1751.726196 107.04985 1023.009827 115.054352 559.628235 115.061249 110.186043 118.041595 60.087875 118.075531 102.383667 119.04985 271.343262 121.065033 1231.997314 128.062515 210.799088 129.070709 847.693359 130.082306 101.005325 131.051392 80.538132 131.087158 513.07196 133.06514 885.193665 134.035187 201.960663 134.044571 27.936165 135.080994 295.618805 137.060928 401.118988 144.057114 825.779053 145.065231 2807.359863 145.073395 53.281895 147.080597 851.024597 148.051346 115.097824 149.060074 425.311707 150.09079 749.15686 151.076355 438.726715 158.072845 313.982758 159.080704 1565.210815 160.076309 61.12162 160.088913 7589.219727 161.060043 1107.294189 161.097412 126.001305 174.070831 112.30941 175.101974 90.43718 176.083755 2135.032471 189.089157 85.291374 191.10704 14514.669922 191.115479 93.788963 191.125259 97.035347 191.917755 32.467434 191.968552 27.377516 192.038574 50.837994 192.116791 143.17775 192.89856 12.074167 193.245575 14.398063 206.110916 13.756059 206.118073 341.010437 340.191925 280.110748 340.198059 27.868944 358.203796 33.687679 END IONS BEGIN IONS TITLE=CCMSLIB00016264585 PEPMASS=380.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=crobenetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1 INCHI=InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3 INCHIAUX=VCCBCXVFGHTDQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264585 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264585 SCANS=644 41.036629 252.905319 42.032516 349.355377 43.01685 133.753296 43.05228 82.58802 44.047943 1086.222656 55.053181 109.32058 56.048515 239.859528 57.069016 328.078033 58.064514 1170.614868 59.049629 48.190311 63.021694 45.53064 65.038429 602.127075 65.802361 20.472282 67.054871 57.977695 69.068909 447.667999 70.064644 2247.803711 70.073463 40.320259 71.083649 34.634094 72.080284 1320.543579 72.086189 54.079102 82.0653 61.003117 83.085487 52.788456 84.080719 443.779388 86.060143 290.700684 86.077751 30.905661 86.09639 3108.560547 86.102081 99.476799 91.030991 25.426462 91.040985 69.775375 91.054268 28070.177734 91.065384 208.836655 91.069954 28.111902 91.606133 19.590483 91.872398 10.190662 91.887154 16.184641 91.984299 10.787006 93.069695 71.189926 96.080978 81.43792 98.097145 92.536217 100.07724 73.178917 102.091591 233.470978 105.070137 173.416275 107.04882 378.844971 109.101578 83.928917 112.112335 70.724236 117.069893 109.485931 117.073944 27.807653 121.065964 125.820412 129.069275 197.358978 131.049149 197.32489 131.085236 400.597778 131.094925 31.812683 133.064377 594.929749 141.071579 232.961136 143.085526 49.632999 144.056259 259.973236 144.093521 105.441086 145.064743 718.24939 145.072571 110.629776 145.101135 477.008362 147.080505 1108.122681 147.087387 35.741486 147.314438 14.524878 155.086533 61.407822 158.071838 500.232086 159.080856 3341.367676 159.116425 290.006775 160.079132 22.033234 161.096527 208.346817 166.123947 98.506187 169.07515 234.996811 169.101562 302.065613 172.088135 1538.127075 172.096237 77.717522 178.12442 353.781769 185.096588 108.459846 186.104248 97.495407 187.111847 3174.531494 187.12439 78.534851 187.130859 39.453568 189.127426 353.648956 192.137711 80.691803 198.105515 27.650305 199.11409 42.948711 201.128342 27.533567 215.140762 268.414978 215.147186 57.914349 216.139313 54.641895 244.169907 6593.259766 249.123703 47.44688 272.189667 104.567253 272.200714 8736.510742 272.211914 118.074478 272.219971 54.121586 273.219055 64.68557 273.692566 16.626062 288.19577 2715.210938 288.216766 50.12833 289.877594 26.467026 323.217316 14.666587 379.959351 19.058008 380.147888 29.863066 380.258514 19276.130859 380.282501 90.694717 380.505005 17.149265 381.29129 47.413906 381.42453 28.624498 381.588501 19.341433 382.795807 21.70488 383.588135 13.177935 END IONS BEGIN IONS TITLE=CCMSLIB00016264586 PEPMASS=499.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1235403-62-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1 INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25) INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264586 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264586 SCANS=645 72.997078 621.985962 100.009079 4291.321777 100.017105 172.584656 101.016937 361.511536 102.004913 92.489761 259.023407 177.947418 266.069458 40.376106 272.027649 107.705521 274.025696 115.301796 284.015594 38.862434 291.969788 62.257992 300.034027 763.051208 301.041534 6175.540039 301.058868 151.027573 302.031921 185.309784 308.00769 51.826385 335.002441 56.650856 336.010712 2771.195068 336.026825 177.323334 338.005768 987.507446 338.026672 689.593323 338.060638 41.917027 349.008698 55.310707 375.024567 99.125137 383.977112 69.253487 384.981567 141.72908 434.003662 86.785408 438.00943 38.03109 499.982025 681.837219 501.982666 369.662567 END IONS BEGIN IONS TITLE=CCMSLIB00016264587 PEPMASS=370.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MAO-B-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(F)(F)F)onc1-c1ccc(C(=O)N2CCC(C#N)CC2)s1 INCHI=InChI=1S/C16H14F3N3O2S/c1-9-13(21-24-14(9)16(17,18)19)11-2-3-12(25-11)15(23)22-6-4-10(8-20)5-7-22/h2-3,10H,4-7H2,1H3 INCHIAUX=ZVHVXPKTOZCJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264587 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264587 SCANS=646 29.839588 30.822771 39.022053 184.089981 41.037312 100.358986 42.031868 257.065979 53.037991 402.878784 56.011993 1369.656006 56.048904 113.713661 65.037811 155.9767 67.053986 2605.696289 68.978867 121.496422 77.03788 182.831009 81.986923 373.43576 82.994743 1176.71875 83.992828 56.766434 92.048538 126.312187 94.065674 1494.532593 95.048714 112.945885 95.061455 83.894943 95.991592 88.94458 107.989571 151.327927 108.001938 106.506073 109.07618 598.880249 110.040321 49.86795 110.060555 330.651062 120.045166 139.623154 134.006088 307.976624 135.983612 170.611877 137.071381 3349.669189 163.997849 126.880013 164.011459 36.293316 184.000107 176.409286 188.032745 1036.536377 210.001221 344.920502 230.997803 45.2332 232.004593 1049.58374 259.998535 13106.641602 260.015625 47.539703 261.992981 193.583954 370.083649 1927.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016264588 PEPMASS=340.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alogliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3 INCHIAUX=ZSBOMTDTBDDKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264588 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264588 SCANS=647 42.032436 179.815994 55.053299 432.138245 56.048901 516.934509 57.044025 60.385685 63.021408 141.496933 64.025909 75.822815 65.03759 112.975655 66.045204 72.211006 67.053955 550.791504 67.058868 124.963112 68.012878 320.93515 68.049141 334.245697 69.057182 482.057434 70.028732 76.562996 80.048874 163.610168 81.044708 180.55191 81.054878 65.817207 82.028526 489.986816 82.065491 1167.396484 83.080086 69.396706 84.080925 3213.862549 84.095123 56.720318 87.055611 57.117718 89.038567 5486.63916 90.034012 129.341431 94.050423 114.217087 95.057877 102.649414 96.067764 167.129227 97.039398 129.192108 97.088478 114.403778 98.047791 146.656021 99.055588 110.399414 106.063484 78.931976 107.072029 113.512833 108.081955 227.883743 109.039253 112.540611 109.075821 157.167862 110.059784 317.914795 112.063309 88.927986 115.055023 67.917755 116.039284 63.349594 116.049805 43108.265625 116.063347 373.90274 118.065041 56.042679 121.040199 285.325867 121.053123 63.82233 121.078056 146.42128 122.061584 65.631226 122.083786 63.530483 123.056969 300.715454 123.093811 79.280281 125.035812 260.655334 125.107628 70.615479 126.102867 82.980774 131.058197 86.730576 131.074432 78.937912 133.05307 156.662735 133.075943 277.824463 134.060959 360.447021 137.036453 83.246437 139.052063 99.421562 140.057632 315.143677 142.065247 196.533813 145.076691 148.913696 147.092102 104.446396 148.088333 67.750137 149.072754 269.853607 150.066559 57.425922 151.087189 1108.563721 152.04425 102.986885 152.081833 95.102333 154.062027 370.078918 154.075333 113.480873 156.076813 445.72113 158.062103 121.061127 163.082352 74.233971 164.057892 188.006088 165.054703 126.903999 165.065323 92.338326 167.070786 94.612579 168.073914 134.734467 168.083633 159.400787 169.08284 125.314774 170.070419 70.132912 177.067291 221.059128 178.06131 239.501572 178.09996 126.480301 179.083786 90.604759 180.076859 156.427597 181.085526 239.832703 182.093689 318.625275 183.054703 110.427834 192.078384 482.425751 194.092911 1413.612427 195.090317 84.497917 197.107376 204.417633 198.119354 58.111 199.083145 82.385475 199.123337 505.973633 206.092529 883.831848 207.100525 2187.039795 212.081131 123.007729 215.083923 61.80294 220.1082 182.939178 223.122513 302.094666 224.082489 366.321808 224.119263 69.515266 226.099167 76.723351 236.118805 64.865479 238.098068 78.934769 238.135208 126.111633 240.148209 91.567863 250.104813 57.255291 257.104492 77.132637 266.129333 2965.277588 267.126404 107.131012 269.103363 229.945709 283.155823 374.203461 295.123138 149.505478 323.150421 5005.779785 323.165497 87.627472 340.17746 1097.785767 END IONS BEGIN IONS TITLE=CCMSLIB00016264589 PEPMASS=388.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=urapidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1 INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3 INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264589 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264589 SCANS=648 31.549831 38.417683 39.020657 104.030258 41.035767 79.896523 42.032063 1743.344971 42.036514 83.284233 43.052856 39.036758 44.047607 251.137589 54.03297 1138.923584 54.040024 68.811531 55.017002 195.365997 55.053215 644.046265 56.011745 111.464996 56.048935 1261.908081 57.045105 60.538498 58.064152 538.044922 58.071728 53.386978 65.038361 168.317795 67.040955 107.18782 67.053818 100.243065 68.013489 194.930939 68.049446 245.403625 69.044373 1412.836914 69.049561 74.128464 70.040413 71.892097 70.064934 13665.90918 70.074272 137.599396 70.081223 65.449203 71.061279 138.169312 72.043678 70.106018 72.080887 549.388489 77.037361 288.702515 80.048462 162.073395 80.058044 122.042969 82.029015 1917.130371 82.064941 8903.391602 82.072586 110.161377 83.06028 129.994064 83.073708 340.912018 84.022659 42.632626 84.044426 1774.159912 84.05114 116.095596 84.080528 1886.023315 85.075256 76.016541 86.096962 53.274513 89.070671 94.452385 91.054466 684.30249 92.050148 104.406273 93.034737 317.415222 93.060646 37.256695 93.070282 133.908356 94.064514 280.679413 95.058891 75.325043 96.043907 148.195694 96.080681 322.253235 97.07637 2471.827881 97.088394 80.676094 98.072548 87.668884 98.096855 514.763306 105.071091 53.73624 106.065598 788.359497 107.049599 885.510132 108.045662 128.13504 108.080307 40.036392 110.061546 181.16861 110.068336 69.218353 111.055908 1494.925415 111.092735 92.698853 116.048912 143.72345 118.065887 980.516968 120.044807 3208.806152 120.056633 61.850292 121.065582 875.180847 122.060822 237.277924 125.107597 106.986298 130.066742 243.967239 131.060837 288.722107 132.043076 137.747574 132.082596 190.925888 133.052277 608.630127 133.076874 127.790428 134.060318 3529.227051 134.072205 122.042557 134.096436 213.113663 135.081573 295.898621 136.076004 267.511383 139.087265 3736.870605 139.095535 77.278954 141.066437 3784.468506 145.076385 233.928467 146.059601 246.435364 146.08432 782.795532 147.068649 406.713715 150.0923 2344.229492 151.087631 89.849365 158.059433 54.911983 159.092804 67.532082 160.075134 40.75909 160.099915 53.745029 161.083099 130.01709 161.109039 80.42131 162.092117 3778.886963 164.108749 114.5849 168.077896 2601.750732 169.073822 86.631271 174.076447 47.21957 174.091812 318.858673 174.115005 233.658005 175.086334 1049.852295 176.109055 143.680084 177.103241 695.855225 182.094116 271.949036 189.101913 446.431763 190.099167 66.559929 190.110672 11497.801758 193.134628 840.594421 193.153778 39.937332 196.068771 29.21916 196.108475 12599.844727 196.125504 109.543823 197.334076 29.54928 203.116959 479.643066 205.134491 12176.172852 205.149185 131.041077 205.987289 33.965679 217.133392 285.712433 219.149384 4710.312988 219.158951 280.673523 223.126556 45.459854 229.134781 47.263195 231.15033 351.344818 232.14447 102.845818 233.165466 10382.986328 234.338303 25.514996 234.681213 23.680191 235.166122 76.352936 236.140137 51.554237 239.14978 627.043945 240.158691 46.979599 247.168839 2352.786865 276.174347 86.838768 331.212921 51.354305 386.214874 113.02668 388.235168 5110.333008 389.264893 83.195419 390.303589 22.869892 END IONS BEGIN IONS TITLE=CCMSLIB00016264590 PEPMASS=316.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Penequinine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(COC1CN2CCC1CC2)(c1ccccc1)C1CCCC1 INCHI=InChI=1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2 INCHIAUX=GTKRIWMDLNOSLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264590 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264590 SCANS=649 37.005238 49.131107 39.022488 90.397942 41.038021 107.208412 42.031944 251.544006 44.048012 567.082336 53.037315 161.132645 55.053497 1029.910522 55.065556 32.43734 56.04895 1273.40625 57.031605 38.0919 58.063969 71.336304 60.043686 93.921906 65.038475 111.644333 67.041641 165.552155 67.054214 317.965027 68.049194 1259.601807 69.057022 1678.240967 69.069626 500.257538 70.029785 137.793259 70.059547 21.77035 71.050156 35.26503 72.045433 58.475613 77.038155 177.062332 79.054108 670.198853 80.049469 135.314346 81.060104 106.844543 81.069611 1612.040039 81.088081 74.259354 82.065216 3849.468018 82.073296 65.808723 83.048981 31.809256 83.072868 1035.943604 83.086433 65.118378 84.091026 26.31864 86.060921 84.308266 91.046745 65.301865 91.054245 1681.942749 93.070114 362.671204 95.073509 223.533966 96.080673 354.572479 97.065163 89.123642 98.069237 22.198416 98.096802 4098.115234 98.106865 54.482792 98.635849 16.117912 99.092941 38.566746 99.10482 101.726273 100.07502 128.423218 100.110268 33.744587 103.054207 312.876373 105.037453 34.997375 105.07061 90.2174 107.04921 37.715794 108.080925 67.272797 110.096703 3100.124756 110.102715 51.337681 111.07946 85.724312 112.075241 54.374649 112.082787 18.107412 117.069969 108.765297 118.076195 67.364319 121.066353 80.047493 126.092239 425.501678 127.09938 1429.573853 127.106483 67.918533 128.061279 97.212944 128.09639 39.437599 128.107483 5710.334473 128.114975 15.59691 128.127869 21.982075 129.070602 485.682831 141.071533 54.755852 143.085938 118.057076 158.118774 52.39719 171.114548 53.101631 171.119843 95.723022 188.144409 71.663086 316.132599 16.03256 316.154297 44.26556 316.199768 53.811943 316.21048 29.633844 316.227356 30233.078125 316.24176 30.28466 316.247894 282.470367 316.59848 15.928901 317.127106 13.788239 317.210236 28.219534 317.241943 35.096863 317.582947 17.863455 318.759583 13.095156 END IONS BEGIN IONS TITLE=CCMSLIB00016264591 PEPMASS=557.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=202463-68-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(I)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCOCC1 INCHI=InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29) INCHIAUX=AJFFBPZYXRNAIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264591 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264591 SCANS=650 41.024372 72.287025 54.032078 50.067734 56.048683 8255.722656 56.054512 143.372711 56.058014 56.699379 57.046085 58.776585 58.064175 58.615562 71.059715 62.39452 86.018669 13.116732 86.060059 8325.753906 86.066254 113.101166 86.072609 15.251892 86.870888 14.257316 101.070351 336.032684 102.046669 92.75618 103.042763 58.37244 115.055313 134.52771 128.049652 73.492172 129.057175 2697.726562 134.957153 125.831337 136.005447 54.930531 140.049103 611.473083 144.961517 60.018215 146.956558 83.759186 154.053909 82.763428 155.059998 50.445656 159.971619 524.066406 161.970871 93.678741 163.018204 69.087151 164.026855 20.054066 170.977737 80.187935 172.962387 16.273325 172.967911 244.41188 174.964188 67.476318 191.016068 68.121429 197.988144 44.928341 237.264008 33.374325 238.045517 48.978561 255.965515 306.320374 256.960083 48.712032 265.053589 251.900864 273.012207 36.335178 299.015442 124.752174 301.012146 45.08033 328.015961 145.769455 328.022461 66.128639 330.014252 143.941315 346.027618 12.754476 356.990662 51.366272 391.955658 116.187592 413.90506 38.912514 419.950745 11.841661 428.943726 209.560028 429.935883 33.721447 430.93573 31.299725 430.94281 91.001411 431.938019 29.196068 454.751068 11.84382 454.85144 47.200424 454.900085 152.676865 454.921448 24524.234375 454.946106 144.050476 455.887177 42.975746 455.966736 23.57946 456.45517 12.500257 456.734619 20.044607 456.815186 37.216187 456.918335 17981.339844 456.943451 164.570877 457.115356 18.525902 457.907471 11.079156 458.247681 16.226755 458.637329 14.015204 458.740845 11.973558 458.76239 24.037016 458.953186 10.48574 472.932007 2224.047607 472.973877 14.120357 474.928314 1558.155273 557.001221 471.545837 557.991638 22.262079 558.998047 338.213623 559.00531 41.43359 559.20752 30.838503 END IONS BEGIN IONS TITLE=CCMSLIB00016264592 PEPMASS=426.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carfenazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 INCHI=InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3 INCHIAUX=XZSMZRXAEFNJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264592 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264592 SCANS=651 42.044018 405.023224 43.063496 69.660904 44.058716 139.700272 45.041809 428.06546 56.056541 726.584534 57.040009 130.173889 58.071999 603.178833 70.069664 9136.999023 71.078178 178.109756 72.04834 205.240448 74.06398 305.775299 82.068527 219.289276 83.063148 128.560196 84.083763 869.447388 84.088425 70.354378 86.062531 308.091827 86.099838 445.830933 88.078979 233.051636 96.082397 41.160847 97.078743 542.790894 98.062271 87.241516 98.085442 4396.748535 98.097939 1062.09082 98.105438 99.431679 98.839691 36.144253 99.081848 73.608154 99.096497 180.351089 100.077026 8021.760742 100.113358 63.233727 101.082596 58.971302 106.066582 82.63015 112.10022 153.409668 113.108978 608.673279 115.087685 46.631744 117.069984 28.811424 125.107101 165.582748 128.094406 1051.441162 141.139297 386.272644 143.118073 10734.4375 143.131607 126.270294 144.116226 27.179962 171.149246 9190.920898 171.163528 49.44157 171.548492 21.287703 172.145981 83.297226 180.079193 70.69416 211.045578 76.575943 225.060471 51.658138 236.108047 158.993179 239.076141 677.767761 239.096634 19.445688 240.086014 390.088684 250.06546 66.338776 255.067902 101.060837 255.073776 49.766792 268.078796 2190.616699 296.111115 581.26416 339.155731 31.826143 426.221527 2747.183838 END IONS BEGIN IONS TITLE=CCMSLIB00016264593 PEPMASS=443.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=476159-98-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1 INCHI=InChI=1S/C23H27ClN4O3/c1-28-8-6-15(7-9-28)13-31-22-12-19-17(11-21(22)30-3)23(26-14-25-19)27-20-10-16(29-2)4-5-18(20)24/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,25,26,27) INCHIAUX=WPOXAFXHRJYEIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264593 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264593 SCANS=652 70.071877 164.568817 82.067429 78.403549 112.113289 8935.966797 112.127182 25.785398 END IONS BEGIN IONS TITLE=CCMSLIB00016264594 PEPMASS=404.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE [CCS=200.896]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1 INCHI=InChI=1S/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29) INCHIAUX=LTDOHCZUKCZDEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264594 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264594 SCANS=653 42.04332 52.622063 44.05901 263.532257 53.045731 117.680901 58.071838 167.692581 70.06955 119.079796 89.04126 80.524902 116.050629 166.850342 127.036156 101.883636 134.037262 46.836479 141.058563 34.889503 147.046219 60.333416 177.045227 29.773352 208.057968 95.129639 210.078308 58.946468 227.049728 12.919811 228.061325 82.458839 228.068512 61.268555 229.07959 13.682257 256.056702 289.33316 256.060944 86.665939 273.061829 47.033932 274.046753 644.407776 274.050903 59.949024 283.066223 95.391129 291.076538 273.745758 299.084167 45.579269 301.058136 503.270721 302.08194 136.485168 303.073181 3773.109863 304.071869 33.328339 314.077789 43.431507 315.107788 54.743763 316.094604 77.808472 317.055115 481.154327 317.084747 72.315529 323.099945 1166.532959 323.111359 45.040951 327.076569 197.420273 328.0784 240.265244 329.046356 54.38871 329.05365 1610.929077 341.090271 89.361267 343.068604 240.072067 343.104889 1655.761353 343.124146 44.06554 344.468781 14.518166 347.062195 664.915222 347.072021 39.681538 369.083344 40.755238 387.094635 51.153599 END IONS BEGIN IONS TITLE=CCMSLIB00016264595 PEPMASS=362.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=136310-66-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2 INCHI=InChI=1S/C18H19NO3S2/c1-19-12-6-7-13(19)11-14(10-12)22-17(20)18(21,15-4-2-8-23-15)16-5-3-9-24-16/h2-9,12-14,21H,10-11H2,1H3 INCHIAUX=WUOOUIFCFAXEKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264595 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264595 SCANS=654 20.313751 44.475128 22.171997 46.347324 39.034184 76.076393 41.036446 398.063049 41.043049 52.867054 41.049675 164.754898 42.043839 412.142242 43.028038 77.54908 44.05909 706.778748 54.041416 97.060593 55.061375 475.205048 56.056171 6831.318848 56.065331 63.236126 57.053398 64.51828 57.06353 998.021973 58.034771 235.785187 60.050785 136.007004 65.043472 532.323669 67.046379 90.619003 67.059311 436.35318 68.054436 289.441986 70.06955 253.871765 77.041916 1072.337891 77.047356 92.677567 79.057251 2830.655518 80.05246 514.917053 81.060577 477.177704 81.072998 3403.424316 82.180565 42.741165 82.997765 206.425003 83.089134 105.017723 86.991875 72.796783 91.056519 23069.025391 91.067787 192.676712 91.733917 11.432066 92.05233 35.698399 92.643433 12.434451 93.071991 1479.683716 94.067093 2246.0271 95.087746 391.361572 95.103317 45.031998 96.082581 476.962677 97.014038 105.5355 97.0924 152.071594 103.057404 39.761089 105.071526 517.448792 106.066818 559.858704 106.078011 58.710251 107.074265 4532.946777 109.010941 26.932901 109.066185 1442.995728 110.991013 11427.245117 111.000992 46.683376 112.988541 120.684326 119.047134 46.300751 120.081505 739.275208 122.086334 85.50592 122.097183 21978.111328 122.108292 198.299942 122.268608 54.3932 122.782928 16.677773 123.028427 72.967743 134.0177 145.486176 140.107254 9905.641602 140.115768 77.739128 166.99765 547.223511 176.983078 89.299751 177.988632 241.884842 178.998383 534.533569 179.984116 28.430504 194.992813 3837.335938 196.984833 11.857768 204.005081 135.16861 205.981888 58.679947 222.988266 3999.913818 224.984238 96.437401 243.028503 36.23814 285.039215 86.196579 362.088013 6821.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016264596 PEPMASS=456.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163453 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O INCHI=InChI=1S/C24H26ClN3O4/c25-18-7-4-6-17(14-18)23-26-21-9-8-19(15-20(21)24(31)28(23)16-22(29)30)32-13-5-12-27-10-2-1-3-11-27/h4,6-9,14-15H,1-3,5,10-13,16H2,(H,29,30) INCHIAUX=PKOWPNSZLDHRMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264596 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264596 SCANS=655 41.049217 85.677483 44.058617 558.628296 55.061401 1017.896484 56.056438 480.704559 69.073563 360.902374 70.069824 2386.468262 72.084366 417.229736 83.076622 210.401321 84.083794 7028.480469 86.099121 364.49942 96.083145 413.129333 98.098289 35316.734375 98.103912 133.522858 98.109489 271.20636 98.785873 29.079725 99.2677 15.756516 99.284233 10.111479 105.069824 143.736145 111.000168 35.392864 120.04599 133.826019 124.11235 316.369568 126.128349 6153.225586 138.995804 220.561249 168.020676 93.299149 214.037125 101.259636 270.067261 1243.835693 272.06543 265.116791 275.081512 97.989082 290.104553 3064.152344 299.056274 371.926788 325.072815 398.354584 327.089447 699.46759 343.048645 673.830688 345.044952 71.805794 353.07019 257.16571 371.078735 1311.737305 373.084106 75.891129 398.16217 576.856079 410.163666 102.531631 412.159637 59.765278 412.180176 1798.064087 439.163452 39.06942 454.152435 115.498734 456.168243 19007.832031 456.19455 98.158386 457.217499 24.521414 458.188507 51.441063 END IONS BEGIN IONS TITLE=CCMSLIB00016264597 PEPMASS=397.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pacrinolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1 INCHI=InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3 INCHIAUX=BMAJJBHGPUHERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264597 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264597 SCANS=656 44.059025 507.787323 55.026371 32.922226 57.040119 245.00177 77.042076 1572.786011 79.057755 4439.70752 86.062798 76.323555 90.048866 294.120087 91.056328 1853.740845 92.031509 17.920708 92.064262 238.946259 94.04277 315.344421 96.059853 68.972473 103.05574 3957.073486 105.071198 8838.392578 105.080215 206.056534 107.050629 2709.993164 107.064087 44.015442 109.065262 383.535309 115.055145 341.844513 117.072159 61.087902 118.041496 2147.907959 120.057587 2220.153076 120.065491 11.67432 121.065239 4163.881348 121.072205 178.929382 121.081375 62.758801 122.036392 171.855652 131.049072 723.17865 133.064865 4786.405273 134.07283 6147.079102 134.084473 93.382416 135.044266 4276.385254 135.070984 137.222702 136.066864 36.719669 137.096252 332.423889 138.067581 267.280975 149.060699 732.947754 150.067673 17544.873047 150.082718 282.243347 150.864975 16.489571 164.083069 40.791 165.068893 73.522667 165.090866 42916.316406 165.106522 137.279633 166.217133 13.178385 166.363312 26.654989 167.222534 18.097013 194.119675 88.375504 245.126358 361.085266 397.210144 101.329292 398.208984 40.661667 END IONS BEGIN IONS TITLE=CCMSLIB00016264598 PEPMASS=429.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Larotrectinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1 INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31) INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264598 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264598 SCANS=657 41.049156 91.272064 43.027843 198.543549 58.035625 304.47821 68.053886 134.501038 69.037384 73.201385 70.069809 5230.324219 70.075859 143.256653 71.053009 179.289307 81.042526 22.379446 84.047264 45.356876 86.026512 643.938171 88.078163 2978.119629 88.083725 85.020363 93.072197 23.316116 97.067047 44.600716 107.051559 52.858772 113.061035 26.691351 114.055862 891.175598 115.076607 11.927457 121.049889 82.068672 121.066132 92.375679 121.101662 40.555885 127.036018 1434.572632 127.055588 40.545044 133.051834 407.691101 139.035202 57.809628 147.059692 223.336121 152.044327 47.185108 160.061295 126.898407 160.072922 90.517685 167.066742 1346.861816 173.081863 96.497452 176.05661 56.275219 188.057083 349.212891 228.086777 280.350861 261.10907 38.8195 280.109497 27.63274 287.109161 218.377136 314.12088 829.444031 314.133911 28.752623 317.144226 65.059349 341.101288 78.608315 341.110321 51.560947 342.116455 8547.638672 342.141754 55.928242 343.129608 109.54274 412.185333 24.775579 429.184204 1974.623291 END IONS BEGIN IONS TITLE=CCMSLIB00016264599 PEPMASS=340.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levopropoxyphene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C INCHI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3 INCHIAUX=XLMALTXPSGQGBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264599 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264599 SCANS=658 42.043858 948.297791 43.05154 414.890686 43.318153 39.932957 49.649765 25.990513 55.893936 78.802689 56.056099 278.290985 57.062508 118.057732 57.966896 41.204643 58.040207 27.116081 58.048668 46.523266 58.056877 48.945473 58.064404 89.380379 58.07156 65840.546875 58.080772 1044.415894 58.137348 33.522758 58.292843 141.905426 58.297432 100.421829 58.478832 19.722433 58.535976 17.779791 58.54755 21.356188 58.570381 10.709017 58.587128 26.433249 58.615211 13.218759 58.713196 14.956006 58.733723 11.042575 58.768532 30.765007 58.826859 10.398133 58.83839 15.357636 59.00832 11.166925 59.044815 35.058334 59.068825 114.977997 59.151127 10.133668 59.299812 14.580789 65.044098 92.837746 71.077682 75.532204 79.057007 25.620857 80.799866 26.933838 84.083153 37.154751 91.056564 3377.606934 92.055634 48.338856 103.054398 265.593079 104.057816 71.091446 105.070602 502.612 115.054428 218.969711 116.057823 49.978397 117.070312 100.6782 127.054527 105.561203 128.06218 1452.741455 142.072708 38.425171 143.086563 1083.760498 181.10199 166.309448 182.105774 24.800837 END IONS BEGIN IONS TITLE=CCMSLIB00016264600 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL113139 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1 INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3 INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264600 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264600 SCANS=659 77.040154 184.530716 79.055946 419.843933 105.070259 5661.152344 119.073395 745.759949 156.079956 296.478699 172.07756 104.617027 184.075302 467.229675 186.090759 93.436172 197.070847 125.748215 199.086761 204.712753 202.086685 1344.268433 212.091904 183.185562 217.097794 265.151276 230.104935 118.580383 256.136108 252.455078 286.12439 191.186737 303.149353 4164.378418 321.160339 4321.15332 393.216492 2977.0979 END IONS BEGIN IONS TITLE=CCMSLIB00016264601 PEPMASS=310.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abeorphine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC INCHI=InChI=1S/C20H23NO2/c1-3-6-15-13-7-5-8-14-18-12(9-10-17(22)20(18)23)11-16(19(13)14)21(15)4-2/h5,7-10,15-16,22-23H,3-4,6,11H2,1-2H3 INCHIAUX=IJBNWYRAKMOUIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264601 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264601 SCANS=660 36.660378 12.249183 152.061295 203.790665 165.070816 68.672882 191.077728 29.077654 205.066086 143.281204 219.116089 219.746933 223.066666 70.492485 223.0755 747.456604 247.112198 442.959412 249.125763 87.074326 311.19104 23.12686 END IONS BEGIN IONS TITLE=CCMSLIB00016264602 PEPMASS=389.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fipexide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264602 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264602 SCANS=661 48.023464 27.821459 51.025578 360.480713 76.999939 12.342379 77.039978 4301.575195 79.055412 3753.813965 79.06958 14.830042 83.062157 75.162704 84.333221 17.971184 95.050163 321.013184 105.034111 2535.506348 107.050285 202.708038 108.053123 65.560913 123.079498 34.202419 134.953415 14.318035 135.030045 34.959747 135.044357 71121.382812 135.058105 850.809265 135.219284 15.528703 135.290985 22.561747 135.38858 11.784161 135.518326 19.307615 135.663986 18.479807 135.845245 31.429478 135.913544 13.539744 136.293457 36.128277 136.32399 13.873917 136.458908 35.993206 136.68605 12.592137 136.894333 18.613518 136.935364 15.556421 137.181198 13.554385 137.343704 11.683582 END IONS BEGIN IONS TITLE=CCMSLIB00016264603 PEPMASS=396.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefdinir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1 INCHI=InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23) INCHIAUX=RTXOFQZKPXMALH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264603 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264603 SCANS=662 44.983021 603.637207 53.041519 182.086533 54.036152 62.950352 55.03167 255.285355 58.998646 128.804901 65.041351 72.792488 68.038391 83.965691 69.046722 293.227417 71.991554 461.185181 78.034904 296.580292 80.050888 1217.6604 83.991631 157.791565 86.006271 112.341957 86.990303 53.792812 92.051262 118.403831 94.040115 74.613693 96.056328 163.789261 97.011292 215.449249 97.994286 96.075394 98.006973 103.353996 99.002708 541.488647 99.986595 232.948853 102.001266 261.639862 106.028702 80.400124 106.053482 275.81485 110.004684 76.398476 113.017784 70.549767 117.046371 109.570724 119.060364 249.162964 120.0448 80.027885 120.068306 295.72818 123.015167 78.854836 124.011139 43.227718 124.020668 159.65921 124.049759 356.395599 125.004341 1142.006348 125.011826 113.27739 126.01255 5689.838379 126.028069 96.61837 126.037354 118.029938 126.054626 73.19371 127.019745 247.431213 128.009201 136.376617 135.056747 267.718628 136.02182 179.50528 138.010056 102.080063 138.037979 185.349655 142.007492 1208.947998 147.055664 224.500427 152.016678 2082.02832 152.028992 107.565155 153.046768 54.270554 156.020203 129.516022 164.017181 190.691986 166.030792 446.968811 167.029907 66.301498 167.979858 62.143532 170.026917 400.725891 179.027359 119.74778 180.021271 371.889099 182.026001 271.012604 191.042145 74.245003 199.027771 174.613449 201.975937 55.230995 209.012054 489.058105 211.028458 541.604492 211.991074 56.020168 213.00174 513.499451 225.998367 106.726013 227.022064 409.789978 242.99855 224.195435 252.985229 125.00975 END IONS BEGIN IONS TITLE=CCMSLIB00016264604 PEPMASS=381.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amosulalol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1 INCHI=InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23) INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264604 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264604 SCANS=663 41.041779 76.461655 44.053234 236.704605 51.025707 101.269173 56.051868 447.824829 62.450867 42.404751 65.040062 747.216736 65.045792 260.564575 67.057846 145.32608 68.051552 673.169189 77.040207 2792.605469 79.056007 592.50415 91.055069 5718.517578 93.0345 1225.707031 93.070404 700.395874 95.050087 2153.923096 103.054527 2521.865479 104.062897 2522.134521 105.035683 154.010895 105.047112 117.544785 107.050659 138.017319 108.056427 276.385437 111.047554 101.352303 115.054665 2668.052002 116.068993 358.716614 117.057922 1039.735718 117.070129 4063.602295 118.082275 134.574539 119.049797 690.008911 119.086014 563.956299 121.028023 692.669006 121.065056 849.634644 122.036461 760.674988 123.081329 172.063339 128.056671 111.321808 128.062607 700.411499 129.069733 1839.234009 130.065765 2081.275391 130.077835 3199.002686 131.085938 3692.57666 132.101913 163.97377 134.09639 156.177139 135.024078 154.260269 136.052078 675.282532 137.039734 131.538345 139.021255 1300.786255 141.069458 802.656128 143.072968 8841.53125 143.085129 600.545715 145.076202 112.352303 146.092987 85.678375 146.097748 271.065338 148.076126 169.352295 151.019791 167.120239 151.075912 1133.625122 152.062729 129.29985 156.081787 723.849792 157.088181 2627.860352 158.096786 10555.72168 158.111221 69.984665 159.077713 114.772392 165.069733 160.255814 167.017349 150.398315 174.092163 213.744736 176.052444 150.547241 178.077408 151.652145 179.087357 1193.790894 180.103287 82.584358 181.035248 77.787727 184.042053 208.275604 186.101181 398.902008 188.052841 215.39386 190.077332 339.914886 194.029831 41.855518 194.058273 88.80307 198.058487 205.297379 203.083481 107.483429 205.101944 877.6521 206.094391 146.527466 207.080399 1298.665039 211.053268 540.580688 213.071045 194.597229 218.071564 512.009644 221.096024 338.813965 222.124603 109.273621 224.084015 549.192505 225.070435 398.126007 232.087296 89.492332 233.095703 885.76825 235.07431 182.312729 238.098145 60.601685 239.085327 9198.642578 239.103653 294.769012 241.080399 250.293472 248.104614 69.63681 250.099091 662.310242 250.123169 563.054565 252.102203 826.209229 253.120529 103.687279 265.109924 93.844635 265.119995 279.063812 267.125824 938.986572 280.135223 243.116287 282.147339 804.881775 346.111053 442.264252 363.13736 4450.685547 363.157288 76.907967 364.405029 22.647699 END IONS BEGIN IONS TITLE=CCMSLIB00016264605 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pseudococaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3 INCHIAUX=ZPUCINDJVBIVPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264605 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264605 SCANS=664 38.016312 72.572754 41.042885 172.100494 42.037834 1097.537354 44.052956 705.71875 44.206406 102.402489 53.041492 923.751282 56.05196 373.633484 57.059559 1003.128052 58.031002 223.310181 59.0145 974.243347 59.023945 73.245338 65.040558 5203.09668 65.047592 171.931717 67.044037 1146.576172 67.056259 1272.275269 68.051308 4512.170898 68.061485 86.076653 69.071487 227.338867 70.067139 1260.002686 77.039986 25487.728516 77.050865 323.41275 79.055397 3275.739746 79.067535 108.095894 80.049713 223.126999 81.071335 1533.988037 82.041817 250.144226 82.06636 32406.367188 83.620728 37.929657 84.045021 435.888489 84.055092 36.892109 85.028908 145.793411 85.065346 283.373322 91.055214 12347.805664 91.064262 167.452133 92.050606 79.821625 93.034554 5033.942383 93.070938 1635.963135 94.065857 5325.554199 95.050316 1519.619141 95.073006 480.060669 95.085884 100.682213 96.045006 131.671555 96.081451 2503.231445 97.065727 2149.561279 103.057419 107.917877 105.034134 32742.496094 105.045891 910.488159 105.06974 190.097305 105.802086 18.120604 107.048035 413.432465 107.073326 955.508911 108.081642 4927.547852 111.043327 94.084785 114.092484 227.680099 117.059113 419.270599 118.041458 1556.254883 119.049194 6668.989746 120.042313 42.495453 120.08152 173.293503 122.060677 387.153687 122.096672 3897.2146 125.060196 861.097168 132.080002 632.608337 133.064728 263.05954 135.068741 691.223816 150.091309 6019.418945 151.075226 666.674133 151.098602 160.435791 154.086105 1262.979614 167.092834 74.466339 180.099564 98.454704 182.117249 28375.042969 182.125397 92.183266 182.132416 104.076851 182.509232 19.410816 182.517715 19.674459 183.311203 26.708824 272.12793 427.100922 304.154572 2565.884277 305.151062 86.649963 END IONS BEGIN IONS TITLE=CCMSLIB00016264606 PEPMASS=427.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Paliperidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCC(O)c2n1 INCHI=InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3 INCHIAUX=PMXMIIMHBWHSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264606 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264606 SCANS=665 39.027264 175.187393 41.042934 396.752563 42.036831 657.052673 44.052567 55.276081 65.04084 195.70517 67.055412 290.577118 68.051285 1318.365112 69.035042 9753.139648 69.046471 147.588669 69.088745 20.162178 70.066574 427.660126 80.050797 194.675125 82.066307 3661.152832 82.076683 129.946365 83.147736 14.127678 83.719749 33.687302 84.044167 58.000553 96.082359 69.592407 97.075996 419.556335 98.060394 2149.499512 98.096687 217.540314 110.047829 55.545902 110.060196 26721.513672 110.07402 394.456177 111.044296 638.378784 111.057014 242.841614 129.05838 39.678799 137.070053 187.741638 150.079208 50.194992 165.06546 829.267456 165.077438 96.027115 165.103683 203.785828 179.082474 915.961365 179.116745 111.684975 189.104477 285.697906 206.638138 59.987843 206.82373 41.847023 207.032089 50.526024 207.112778 66115.773438 207.130432 541.320679 207.419189 26.273197 207.518173 13.033859 207.531357 72.867172 207.601715 16.412256 208.153152 28.894674 208.194778 15.407647 208.387955 21.680927 208.457321 22.831278 208.525299 27.022617 208.53717 25.479345 208.623672 24.709732 209.747757 12.533971 221.108246 48.852043 427.214264 4048.213867 427.259521 55.839695 END IONS BEGIN IONS TITLE=CCMSLIB00016264607 PEPMASS=401.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-(2-(4-Carbamoylpiperidin-1-yl)pyridin-3-yl)-2-morpholinooxazole-4-carboxamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCN(c2c(NC(=O)c3coc(N4CCOCC4)n3)cccn2)CC1 INCHI=InChI=1S/C19H24N6O4/c20-16(26)13-3-6-24(7-4-13)17-14(2-1-5-21-17)22-18(27)15-12-29-19(23-15)25-8-10-28-11-9-25/h1-2,5,12-13H,3-4,6-11H2,(H2,20,26)(H,22,27) INCHIAUX=YAINOXAKUDEPBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264607 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264607 SCANS=666 41.041878 53.142494 42.037807 55.201492 43.057014 59.438354 45.036877 458.430511 54.036541 1655.640747 55.057308 86.28537 56.052654 108.230568 58.068607 100.181717 65.04084 72.423721 67.055954 323.283508 68.052032 60.254021 69.035728 123.052773 70.030388 912.194763 81.046494 467.62616 83.061646 22.734476 86.061028 913.221741 88.077263 64.641937 88.084312 71.02655 91.029449 39.555637 93.045479 99.789085 95.05088 300.23407 95.060043 42.584995 98.060791 221.747498 110.060448 712.192444 110.072693 120.314072 111.055649 207.264343 112.076492 457.315063 114.055122 956.440552 119.060532 44.647301 120.055946 552.188171 122.071037 133.254669 125.071007 4946.371582 125.086937 37.288536 126.067963 78.875351 127.08831 116.792686 132.057098 101.068398 133.042053 65.983871 133.06424 127.984238 136.050934 320.309418 139.086655 338.653809 146.035126 39.323841 147.092117 105.638191 148.05069 1320.723755 148.085449 58.833698 153.06601 757.697632 155.082092 1011.794006 167.080826 393.448029 172.053772 66.232582 172.087402 125.663574 174.065369 20.563972 174.102921 584.414795 181.06073 4549.878906 181.06926 66.572372 181.076263 27.787504 183.077103 415.090607 185.046631 72.205223 185.095825 32.44849 186.066025 32.778793 186.10466 46.250801 187.059967 216.860046 189.038773 57.953663 189.075378 51.773438 197.086456 33.688648 198.099945 47.007362 198.106583 48.534286 199.071259 794.159851 201.113602 129.779816 202.0979 251.61412 203.130234 702.258118 205.069763 53.089512 212.081909 68.744987 214.097504 63.780148 215.057053 937.374878 217.106918 133.666626 219.124069 446.183105 224.10318 83.135834 229.106506 172.054031 230.092377 574.977661 230.100327 94.252144 231.126022 145.707947 241.109512 82.755356 243.122772 122.043999 247.115219 139.183777 247.121185 130.264008 250.083633 109.287361 251.078781 87.486839 253.110184 59.278526 254.09317 153.665283 265.117096 147.923798 268.095551 60.538143 269.095764 50.750965 269.103516 644.303894 270.100708 78.33429 272.114014 639.271973 273.099579 161.244949 279.078552 18.06122 279.086945 150.150894 284.11496 62.275887 290.123566 151.077209 296.112579 208.669998 297.088593 93.214615 297.097717 702.768311 302.124969 1862.719604 302.136841 129.183914 314.124847 286.911377 314.135132 61.78167 329.133087 30.854378 337.154388 83.898705 355.16272 21.352476 356.17157 2035.672852 366.152924 39.338364 366.160217 220.106522 383.172729 29.105183 383.185333 256.356934 384.167053 6077.024414 385.179932 58.686321 401.132172 27.272753 401.193512 2197.090088 401.222107 108.869736 402.975647 26.536091 END IONS BEGIN IONS TITLE=CCMSLIB00016264608 PEPMASS=423.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-(2-(4-Carbamoylpiperidin-1-yl)pyridin-3-yl)-2-morpholinooxazole-4-carboxamide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCN(c2c(NC(=O)c3coc(N4CCOCC4)n3)cccn2)CC1 INCHI=InChI=1S/C19H24N6O4/c20-16(26)13-3-6-24(7-4-13)17-14(2-1-5-21-17)22-18(27)15-12-29-19(23-15)25-8-10-28-11-9-25/h1-2,5,12-13H,3-4,6-11H2,(H2,20,26)(H,22,27) INCHIAUX=YAINOXAKUDEPBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264608 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264608 SCANS=667 43.021309 66.104767 269.102814 94.118942 423.174255 1284.39856 END IONS BEGIN IONS TITLE=CCMSLIB00016264609 PEPMASS=396.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TT-301 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)c(-c3ccncc3)c2)cc1 INCHI=InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2 INCHIAUX=ZPJGUEPHFXPAQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264609 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264609 SCANS=668 43.030716 19.844809 44.077423 40.717724 51.024925 37.74358 53.041199 111.449463 68.051529 96.180008 69.047745 39.853394 77.040245 1186.126343 78.03476 257.429413 79.030098 446.555176 79.055946 51.690876 80.05085 884.231628 81.04557 165.632553 85.523918 29.572924 91.055206 102.578972 93.045547 87.799118 95.061485 587.30426 95.066811 20.949593 96.056725 304.454651 97.040512 169.239929 103.027954 31.24707 103.055374 39.083103 104.050278 276.315277 105.044815 81.662979 106.04007 109.206078 106.06414 67.410538 108.056488 183.4319 117.045578 30.125349 117.05674 30.41646 117.059326 45.256592 118.052589 67.973648 118.065056 75.105484 119.060249 165.571106 120.055725 155.459793 120.081703 77.74707 121.076561 59.093956 122.07148 4373.562012 122.081718 31.464155 123.020386 13.640028 128.049362 75.80088 129.044067 95.061974 130.06633 51.200668 131.060364 148.368454 131.070511 34.499729 133.062378 141.971985 134.072861 316.540741 141.043945 11.85677 142.054092 19.956636 142.066071 41.103958 143.061157 417.731354 144.055344 51.206696 145.077606 150.697418 146.071777 864.8396 148.087143 1087.940552 149.064606 15.536368 154.042023 28.780481 155.06076 78.359192 156.082153 70.944572 157.057999 59.301998 157.063797 109.239349 157.075516 19.408703 158.070419 131.997589 161.081848 228.011688 168.07016 32.066532 172.086273 556.910706 172.095123 57.286541 180.078629 14.560049 182.081909 40.656235 192.066833 24.964575 192.07962 53.302147 195.090027 11.363542 196.087448 328.846313 197.083008 80.538429 198.107513 23.226149 204.095261 15.725947 205.077133 138.930206 208.093857 35.482693 222.101364 293.01889 232.085114 204.229584 234.102585 140.13472 234.128189 29.587509 246.101486 74.415413 248.116257 131.609055 258.100983 31.294195 259.111908 40.119381 262.116425 33.940102 273.107391 67.897362 274.135132 20.95369 275.128876 11978.337891 275.147461 31.388626 275.151733 107.634369 275.164948 38.596756 276.276459 15.351951 301.143402 336.144226 317.151276 1687.103149 318.168701 35.192451 328.139008 22.299593 353.14859 52.6646 366.171722 36.60136 396.192871 2885.81665 396.212921 30.186676 END IONS BEGIN IONS TITLE=CCMSLIB00016264610 PEPMASS=417.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MMP INHIBITOR V [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCOCC(CC(C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1 INCHI=InChI=1S/C22H28N2O6/c1-3-28-15-29-14-18(13-16(2)21(25)24-27)23-22(26)17-9-11-20(12-10-17)30-19-7-5-4-6-8-19/h4-12,16,18,27H,3,13-15H2,1-2H3,(H,23,26)(H,24,25) INCHIAUX=HDWWQELUBWGQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264610 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264610 SCANS=669 59.052834 17.027185 67.056519 60.062531 77.041756 38.146519 115.05513 88.093925 121.02964 16.696791 130.085754 37.32053 141.070023 709.800232 141.07515 16.31852 157.096085 29.822344 169.064743 22.340385 183.078079 21.759296 196.075516 12.693794 197.05954 2068.997803 197.088425 14.401852 238.08522 23.571367 308.124237 39.37038 308.130432 166.211029 323.138214 11.330581 326.136566 34.207283 END IONS BEGIN IONS TITLE=CCMSLIB00016264611 PEPMASS=373.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prorenoate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26) INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264611 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264611 SCANS=670 41.043331 57.854477 43.02232 37.249363 55.020538 248.28096 55.056892 264.406219 67.056152 441.991638 67.663017 18.5431 69.034775 30.795137 71.051842 72.063965 77.041618 78.436371 79.05584 343.233185 79.062233 69.708717 81.071136 373.333038 83.051849 482.414062 91.055351 891.665161 93.071053 518.694519 95.04953 41.645428 95.086151 192.886398 97.065445 2138.415039 97.073029 38.273968 105.070465 1358.72876 107.085922 446.114441 109.066444 44.291607 109.101547 104.093842 111.044189 135.254593 116.061882 70.122261 117.070328 186.918854 119.085587 625.338501 121.100433 24.286016 123.080048 507.465881 131.086136 551.327576 133.101471 231.483353 135.080719 139.200592 137.096664 90.385231 141.070053 109.014694 143.084015 172.398239 145.10199 494.501282 147.11644 84.999252 149.095001 324.308167 159.117065 271.933838 161.096252 249.375183 163.10968 61.112877 167.086746 49.696384 169.102417 131.768555 171.11618 125.53804 173.096344 64.466385 173.133041 62.571217 177.091309 77.802628 179.105667 35.203033 185.132324 332.41748 187.111832 89.067314 193.122147 81.228203 194.10675 30.685287 195.11647 45.989388 197.127396 41.513462 197.132889 56.07695 200.117188 101.056168 211.146271 36.180828 225.161926 42.917233 237.162628 86.654549 239.179489 97.964035 244.141846 47.428284 245.155914 114.449944 255.173264 71.048218 274.190155 71.21685 277.19577 54.733719 291.174561 68.698601 301.194092 62.729721 309.215393 75.000687 338.219696 142.592804 END IONS BEGIN IONS TITLE=CCMSLIB00016264612 PEPMASS=384.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sacubitrilat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264612 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264612 SCANS=671 39.027164 72.632874 41.042377 84.302399 43.02108 49.437782 44.016659 82.385818 45.036301 104.874969 55.020332 280.975433 55.056404 35.731972 56.051147 18.937029 57.036083 44.200008 67.056137 64.188736 69.035278 156.599304 69.071281 630.764038 70.066811 54.310211 72.046074 189.605133 73.029274 433.151581 82.029999 71.869225 83.086433 31.664251 84.081917 46.150417 86.062019 79.473358 91.054695 47.312241 95.046555 31.866331 98.060547 592.219055 100.040421 589.60498 101.024246 625.443665 112.07634 56.362381 115.05468 205.917297 127.077621 22.144375 135.07988 19.856541 141.068192 10.691072 152.062546 64.46965 152.069839 18.971518 155.084183 51.924381 165.069717 1538.470093 166.08493 32.088795 167.085617 2436.777832 177.069153 34.618866 178.077515 1763.463867 178.088135 62.026367 178.093216 23.873852 179.078491 145.751907 179.094284 25.277699 181.102753 36.153542 191.085098 56.396927 193.091858 16.338505 193.100922 4543.373047 205.099747 79.852676 207.114777 43.524372 221.132065 745.711365 231.112335 26.360868 231.117035 182.453751 248.145462 81.984474 249.128326 121.211617 260.107574 16.666403 265.9487 17.292885 266.094513 29.923899 266.154266 5921.262695 266.172455 76.357529 267.140564 36.166756 267.151825 22.464954 267.541656 14.85858 278.116119 176.947632 278.151428 26.598978 320.162292 156.930389 325.203644 10.274957 END IONS BEGIN IONS TITLE=CCMSLIB00016264614 PEPMASS=401.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=deprodone propionate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3 INCHIAUX=DRSFVGQMPYTGJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264614 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264614 SCANS=673 43.021511 1969.037476 53.041164 99.618813 57.03516 453.54187 57.072254 58.525753 59.050541 50.603188 67.056702 158.278748 69.035614 68.405884 69.047363 28.059084 77.040092 249.26947 79.055313 695.930237 79.065605 62.162853 81.070824 468.978027 91.055191 1092.221313 93.070557 745.984436 95.049622 177.177277 95.087151 245.587082 97.064842 50.843021 99.080917 148.933182 99.089897 85.328522 103.054024 66.924133 105.070587 1078.315796 107.086548 1176.829834 109.067184 93.800194 109.102043 81.536789 115.054535 161.614166 117.071106 575.312866 119.085251 928.757202 121.065155 3613.617432 121.101349 248.682983 123.080147 187.852127 127.055573 44.781593 128.061157 216.408768 130.079224 87.232536 131.085602 512.76239 133.065277 198.479904 133.100143 173.324051 135.080994 953.860229 137.095978 61.540775 141.069855 119.240738 142.07695 261.898132 143.085571 486.959534 145.065002 209.306686 145.100143 261.953461 147.080826 2335.033691 147.094467 55.707809 147.118362 103.56562 149.096298 353.700806 155.087158 167.985428 157.061966 39.607613 157.101517 65.161682 158.072174 349.682678 159.079712 526.436707 159.117615 488.462128 161.097656 266.513519 163.073914 329.510284 163.110626 93.261658 165.127319 71.639481 167.083939 63.64106 168.094864 208.661057 171.080521 3689.136963 172.079971 124.08181 173.09668 1366.620239 179.082748 103.624649 181.100433 25.061865 183.080948 53.098545 185.094666 137.743759 187.11116 74.108086 193.101318 33.867542 195.081924 214.488647 197.09639 369.657227 199.112991 67.017761 201.128998 48.828098 208.087158 75.516991 209.095718 369.953033 212.11879 69.313782 215.106018 68.202766 219.114197 32.386055 220.087311 78.907745 221.096573 110.989838 223.111206 870.835938 227.107239 53.533394 235.110916 164.799622 237.128891 93.313362 239.143188 70.747124 249.128082 210.923706 249.164139 148.500305 251.13504 29.559786 251.143677 1135.356079 255.138214 35.455132 261.125244 66.601578 263.144318 84.372574 265.158386 897.184082 265.165894 72.814201 266.16626 1841.516113 276.150452 88.52092 281.188202 96.713135 285.18399 188.183319 291.174438 466.709137 309.185303 144.532654 END IONS BEGIN IONS TITLE=CCMSLIB00016264615 PEPMASS=300.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=niraxostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)COc1c(C#N)cc(-n2cc(C(=O)O)cn2)cc1 INCHI=InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21) INCHIAUX=AETHRPHBGJAIBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264615 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264615 SCANS=674 63.02459 280.37915 69.047363 46.954063 78.03447 142.760849 90.034843 1631.282715 102.042511 132.762299 104.050064 1292.928589 106.03054 97.857452 108.044991 90.285454 114.03421 416.137085 118.0289 712.948975 129.045959 889.929626 130.028946 182.998901 131.060989 660.619019 132.04364 919.411987 141.045456 348.520966 145.03952 1672.972656 145.048676 74.903755 146.022552 85.428726 146.030151 75.620125 156.055649 274.376221 157.039536 585.891235 158.071747 106.000366 159.054413 545.856018 168.057312 90.760849 169.039551 184.14035 184.049561 422.952606 185.036346 550.335022 186.065994 3031.861572 212.045685 1537.47522 230.056198 4089.328857 300.133392 75.810059 END IONS BEGIN IONS TITLE=CCMSLIB00016264616 PEPMASS=450.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Asoprisnil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C INCHI=InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3 INCHIAUX=GJMNAFGEUJBOCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264616 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264616 SCANS=675 39.026394 168.337265 45.036655 825.898071 53.041069 252.944931 55.020306 309.281708 55.05648 579.084106 59.050968 200.184509 67.05497 161.32338 71.050758 576.054443 75.045311 530.588318 77.040062 697.484009 79.055252 1219.433594 81.071129 748.005432 83.050491 363.672943 85.06572 283.331543 90.04718 459.263245 91.055206 2531.22998 93.070526 2523.761963 95.086205 503.464539 103.053596 198.172592 105.070122 2635.208984 106.06559 371.27829 107.049065 1455.557983 107.086601 776.598083 109.065018 450.779785 109.101723 130.597565 111.08223 278.586761 115.053825 246.129745 116.049805 673.706299 116.062073 298.371185 117.070084 1582.352661 119.072929 163.479797 119.085342 593.447815 121.064468 336.242279 123.080261 805.321106 125.096542 982.929626 127.055817 94.980606 129.070511 787.705933 130.064194 149.896378 131.04837 156.11824 131.085312 678.505737 132.081223 156.235046 133.064468 1351.910156 134.060089 5383.85498 135.080444 8582.806641 135.09346 189.124161 137.094833 798.603394 141.07048 241.912811 142.066055 257.887512 145.063995 224.989807 145.101654 414.233826 147.081421 471.577118 148.075272 296.960999 149.096207 228.318375 155.085312 429.752686 156.081863 84.911041 157.064026 339.860565 159.079041 639.490967 160.07579 417.462189 161.095291 179.500504 163.114044 132.824371 164.070831 193.188629 166.064941 167.276642 167.071762 127.611618 167.086258 274.187347 171.081055 115.923019 173.095795 596.289734 175.11261 127.582527 179.085876 530.982605 181.101959 209.757263 183.08049 203.245682 184.075256 1040.882935 184.082916 135.248856 192.092682 160.795227 193.088181 140.861862 193.101303 221.38652 197.094788 296.143738 200.106873 277.357727 201.126144 436.611511 208.110687 152.802368 208.121979 127.863358 209.094955 161.55043 212.118927 126.097649 213.126907 200.836594 216.093277 113.020088 218.09639 204.748688 220.110764 255.118683 220.117142 195.759323 221.119751 556.974121 223.111084 203.095779 225.12677 223.778137 226.135666 252.257401 229.089294 83.641869 232.126053 156.492554 233.11731 85.541168 234.106903 56.443478 235.137817 165.30278 236.108139 218.489105 236.11911 209.006958 238.121979 935.353271 239.143555 497.168823 243.102188 211.999557 243.114563 134.223557 244.110947 296.930115 246.094849 83.633888 247.13591 329.701141 250.125275 161.941483 251.143707 185.058929 252.137405 1062.635132 252.150803 580.605164 253.157562 139.060486 256.110565 458.834351 256.130493 120.370422 258.127319 665.499634 259.136261 1086.814819 261.115356 276.590607 263.130951 835.996704 265.158966 510.062988 266.119415 148.839005 266.152313 178.724503 270.151337 119.226196 271.168762 213.632294 274.12207 497.183289 276.100525 127.201347 276.13681 1114.505005 278.116699 685.190918 278.154297 193.093109 280.13382 1295.21814 286.121185 141.606934 286.158142 89.866821 290.154205 181.370529 292.132843 284.76355 296.162872 187.268723 299.169189 190.903397 311.169006 125.976761 313.144348 117.596413 316.170135 263.604523 318.15094 324.721954 326.153992 124.46228 327.161346 141.212906 328.168579 170.06601 330.147858 355.47287 332.165375 388.885803 346.179016 99.271027 348.196228 248.729156 356.201172 580.86853 368.2034 254.160004 374.223938 264.084076 386.213531 1469.435181 418.238464 1299.747681 450.264923 181.768677 END IONS BEGIN IONS TITLE=CCMSLIB00016264617 PEPMASS=542.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Saracatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1 INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264617 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264617 SCANS=676 42.034702 212.066193 56.04916 257.626587 58.065399 105.823265 70.065125 4537.723145 84.06353 38.588833 84.080719 5547.065918 84.087921 134.955017 84.098961 61.455551 98.083504 1115.068359 112.099861 414.235321 127.122787 26861.078125 127.132553 429.333008 127.923813 22.699606 127.949242 19.16716 128.119247 317.434265 128.133957 66.868484 128.235321 20.234631 128.755173 35.407516 END IONS BEGIN IONS TITLE=CCMSLIB00016264618 PEPMASS=557.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2472196 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC12CN(S(=O)(=O)c3cc4c(cc3)cc(Cl)cc4)CC(=O)N1CC1(CCN(c3ccncc3)CC1)O2 INCHI=InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3 INCHIAUX=OCCGRNQFQCNISA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264618 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264618 SCANS=677 78.036903 37.308109 79.04187 287.689789 82.064758 39.62352 83.073181 48.437481 84.045952 36.697674 86.05986 57.669216 93.057655 119.270432 94.052681 90.41198 94.065536 132.885056 95.059898 458.127838 96.080406 150.379379 97.076241 30.660498 99.056 29.693735 105.045273 46.322556 106.065285 211.448135 107.060249 2700.884033 107.073418 221.877975 108.067505 606.917786 111.056953 79.606285 113.07093 123.913582 115.086327 43.894203 120.068398 115.086235 120.077744 31.434391 120.083878 32.90086 121.075188 614.958069 121.095551 41.783302 123.059029 27.029882 126.078445 60.87215 127.087563 161.617477 128.093033 107.945572 133.076111 362.372101 134.08371 590.989441 134.093475 29.291142 135.092331 108.628517 146.083115 66.986633 146.09671 72.09864 147.090469 146.399429 149.107574 172.232193 153.101639 45.314137 155.081558 80.623154 156.086502 105.755913 159.093903 28.604221 160.099487 37.991936 161.016022 139.233505 161.107025 750.895447 162.077988 47.458904 162.091309 26.784485 163.085739 110.644051 171.091553 86.881149 172.098801 206.063644 173.106827 468.054016 175.085892 37.065914 175.122787 7801.774902 175.133865 49.33083 175.141815 48.354649 176.119934 43.873604 177.102356 10486.742188 177.119049 97.029579 178.098022 36.35582 179.117004 71.805809 189.021744 56.425404 190.110077 40.903793 190.134842 88.987595 191.018112 48.613914 191.118195 249.764862 200.119339 92.845345 202.135468 96.71524 207.111954 35.578171 216.114349 261.556244 216.148758 194.023682 218.12886 165.15303 221.124542 34.435532 221.129639 40.732971 224.114639 32.903149 224.976135 34.207298 224.981628 75.086952 230.12767 32.264545 232.143982 101.923058 234.123245 52.746723 243.158783 35.862194 258.129211 31.763395 259.154968 786.394958 259.165131 79.010139 260.151398 61.29805 262.154724 736.858459 272.141632 36.052334 274.152069 41.045391 275.155701 49.378269 287.149933 1129.330322 287.191498 42.560436 288.15094 45.616299 290.14679 39.603569 301.166229 987.068237 302.175232 26.436064 304.162567 73.476685 313.16568 42.270733 317.160614 596.47052 331.176605 801.8172 332.172638 44.61652 332.196014 76.226006 340.038513 128.337555 406.204468 28.192675 471.125061 37.020023 513.124695 51.606651 527.141418 25.688585 539.154785 82.304443 541.149963 56.621223 557.056885 48.650196 557.085083 36.691704 557.127258 64.993591 557.140198 103.692245 557.162781 32432.740234 557.190796 387.824066 558.128845 53.071739 558.145752 56.09322 558.943115 28.816824 559.113037 44.018444 559.135559 64.853897 559.185791 188.800568 560.126892 31.711081 560.213989 44.230022 561.158875 681.399231 END IONS BEGIN IONS TITLE=CCMSLIB00016264619 PEPMASS=440.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR194738 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC=CC#CC(C)(C)C)Cc1cc(OCC(C)(C)OCc2cscc2)ccc1 INCHI=InChI=1S/C27H37NO2S/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3 INCHIAUX=FQZFIVOMFHKBCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264619 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264619 SCANS=678 39.023441 965.0 41.039131 1565.0 43.018574 479.0 43.055027 1815.470337 44.04982 228.0 44.979435 386.0 51.022991 1334.0 53.038452 463.0 55.017693 227.0 55.054298 7512.0 57.033676 244.403839 57.070087 547.0 58.065376 1907.0 58.995163 390.0 65.037964 913.0 67.054138 707.0 69.069313 860.0 77.038643 67486.757812 77.049263 1013.0 77.293793 196.0 77.299316 197.0 79.05423 38171.0 79.064804 343.0 80.062202 752.516235 81.069427 2628.157227 81.07605 245.842728 83.047371 189.0 83.085556 839.0 85.012215 314.906097 91.054253 65255.0 91.066292 865.806702 93.059174 287.0 93.06987 78231.351562 93.081245 1211.0 95.049301 4228.0 95.085716 744.0 97.01046 32791.0 97.022255 248.0 99.006134 417.0 103.054054 7507.690918 103.066803 396.379639 104.061714 231.0 105.033836 257.0 105.044312 1855.276611 105.069962 31262.0 105.081451 207.0 107.048584 6022.287109 107.058937 177.345642 107.084938 1966.669067 108.080345 208.0 109.064529 421.0 111.025803 1407.0 113.003975 331.0 115.054161 705.0 117.068932 988.965759 119.04818 455.0 119.085442 6999.40625 121.063972 1180.779175 121.087181 304.0 121.101471 4276.565918 122.059448 930.0 122.097511 184.0 123.024834 270.0 123.044617 172.0 123.08036 266.0 127.021263 915.0 128.061508 945.0 130.078583 297.480499 131.048737 748.0 131.088043 273.0 132.081543 187.0 132.088501 174.0 133.065063 1120.009644 133.076584 237.0 133.101776 769.954773 134.097092 433.29483 135.02504 585.020386 135.041626 244.543472 135.078522 179.0 135.117218 374.0 136.111938 208.0 141.070206 799.0 143.085541 562.0 144.055267 476.0 145.063751 777.0 145.101624 541.0 147.026077 593.0 149.059647 177.0 149.095062 185.0 149.120392 174.0 150.090057 4114.351074 150.127075 212.0 153.066559 376.0 154.076782 316.0 156.09198 171.0 157.065567 1188.0 159.079468 927.719299 160.074966 179.0 161.043045 365.930542 161.095673 3972.488037 162.065491 326.0 162.090958 211.0 163.05545 258.0 163.110825 647.800598 164.106552 169.0 164.143097 389.0 165.084641 173.0 167.085938 210.0 169.063202 970.203125 169.100372 440.0 171.022003 174.0 171.080704 828.0 173.041458 532.565247 173.095169 403.0 175.056061 628.0 176.14119 205.0 177.090576 3337.0 182.074936 197.0 183.081329 417.0 185.040619 350.408539 185.097336 607.0 187.020248 173.0 188.029297 174.0 189.037643 903.295349 189.112869 263.0 190.118332 335.0 196.084091 196.0 197.09465 240.0 198.102249 399.0 201.037842 1228.0 203.053085 2130.125 204.138901 1924.276123 206.157135 240.0 209.098969 201.0 211.111588 771.040527 215.052979 265.131775 217.104599 1003.498535 223.109467 251.0 225.126114 512.0 239.052277 179.0 241.119354 215.0 255.084702 184.0 257.099274 792.841125 266.075256 308.0 270.187378 240.0 298.188995 176.0 300.139496 191.0 318.151001 4154.411133 318.163727 252.588806 440.259766 1337.547485 END IONS BEGIN IONS TITLE=CCMSLIB00016264620 PEPMASS=582.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avacopan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(F)(F)F)cc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1 INCHI=InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41) INCHIAUX=PUKBOVABABRILL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264620 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264620 SCANS=679 41.038795 76.169144 55.054028 127.84581 56.043926 63.468533 57.014912 43.411346 67.053833 142.91069 68.791397 46.495216 69.07045 736.156494 83.029892 257.408508 89.060791 42.071049 93.054436 38.303104 94.06498 179.788589 106.065346 13928.120117 106.079178 99.435745 108.079872 119.091698 109.044601 4199.046875 109.060585 58.817551 110.060875 48.958885 119.073608 124.472961 120.043907 1085.594849 120.079933 61.845909 124.0532 38.597462 130.065857 461.917084 131.072784 76.780197 132.046509 96.716339 132.080963 845.551453 134.096741 51.424358 136.877686 45.63369 136.896164 48.580845 136.976822 34.095451 136.994263 167.84494 137.003204 47.419773 137.019165 167.729401 137.039978 163964.328125 137.053925 6580.374512 137.139786 113.250366 137.17543 53.576996 137.218277 32.043228 137.37059 43.176903 137.379028 350.798859 137.3862 392.426056 137.814713 35.91777 138.067932 34.062065 138.268982 47.569656 144.08075 237.558868 145.089798 50.76022 149.078201 59.458012 150.07016 80.695755 154.065842 54.776134 156.062027 268.500946 158.060135 529.933655 158.079727 56.881844 158.096756 1113.150513 160.075806 298.34848 160.112503 656.953247 161.078583 107.266838 161.115692 218.691803 162.127701 46.827824 173.067627 49.918636 174.050308 111.574493 174.127655 972.896545 176.086716 157.940765 178.066742 339.959625 182.041428 1220.225708 185.10759 816.721008 186.091019 386.680054 186.115158 92.869881 188.111893 51.543724 192.082779 465.105499 203.117126 42.822414 206.095337 164.0401 210.072128 48.796745 214.085297 223.055084 215.086365 119.799355 216.138321 50.57943 220.113083 2312.80249 226.163391 72.965096 228.137543 191.960602 228.172302 31.909584 236.085861 59.344723 246.09285 114.60881 248.086472 137.242905 253.170288 350.647736 254.073273 40.625675 257.109711 516.516052 258.112366 33.951317 259.102234 34.86385 268.094696 141.418015 279.111511 243.173752 280.113281 205.523895 289.132568 80.182777 311.155426 104.85025 313.170685 76.942024 319.145996 262.620087 321.138947 495.116455 338.16571 303.332031 339.138031 47.770885 339.150726 3649.206055 339.169403 132.724075 341.1427 490.959442 341.164917 42.007408 342.151581 179.077179 361.153137 1072.15979 401.145691 260.023895 407.209869 98.630119 421.153992 343.972229 422.159271 45.342873 426.199432 44.161156 454.194275 214.12059 474.198669 3082.987061 474.217102 100.569176 494.204285 439.22641 END IONS BEGIN IONS TITLE=CCMSLIB00016264621 PEPMASS=585.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sampatrilat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O INCHI=InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36) INCHIAUX=LPUDGHQMOAHMMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264621 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264621 SCANS=680 56.049606 404.422699 67.054459 470.486664 69.033058 62.328594 70.065056 144.221054 71.059837 64.632423 79.05442 1627.124756 82.065292 581.14093 84.080864 25601.160156 84.091072 154.930267 85.065056 628.117188 91.054405 180.018173 93.069931 62.125301 95.047691 95.652245 95.086121 79.137268 99.091545 59.84309 100.039551 269.929932 100.07534 94.27224 100.097816 73.787918 100.106537 50.264099 105.070747 126.38694 107.048531 177.024124 107.085548 1860.679321 107.091942 80.959854 108.013115 92.308105 109.100876 316.691223 110.060059 244.501328 111.091469 780.74408 112.074844 134.764755 117.069824 712.064148 119.049309 293.922333 121.064896 132.346298 123.043205 692.277344 123.048264 82.504814 123.0802 998.402771 124.111778 621.69165 127.086441 498.259491 129.102142 405.910004 134.096466 87.393188 135.080185 2597.084717 135.089966 78.515068 136.075577 1501.818604 136.111984 60.019257 139.088318 265.866669 141.090942 182.697815 145.121841 57.562172 147.043289 425.368256 148.113281 63.731274 150.092239 250.986572 152.107025 1776.806274 152.121719 75.469086 153.091568 226.330444 162.058075 5377.17334 162.089844 81.599915 163.057877 113.443138 164.052811 228.786484 164.106552 102.609398 165.054245 424.564636 165.111603 58.65905 168.102295 85.0942 170.116379 531.528381 179.084717 3449.294922 180.068741 79.421677 180.101471 1087.189453 181.07637 114.134521 181.095367 75.945885 182.080688 510.954376 189.069595 696.428406 190.052597 67.722435 191.083755 112.902283 197.129166 115.039497 198.112259 4864.029297 198.123154 106.104149 205.065781 54.687557 206.095947 63.203964 206.150955 62.036327 207.07962 3247.372314 209.074524 96.991905 218.15155 93.227455 224.106979 864.037231 225.092377 95.121986 225.096542 120.179703 234.143784 55.339886 235.18129 50.235474 245.163681 51.542297 246.148682 47.917557 248.148468 67.359978 261.159363 102.050201 263.174927 152.648087 279.164368 58.225536 279.171326 344.412842 279.181152 77.477829 286.144257 182.446991 290.181244 117.42852 290.188232 295.861633 292.155151 75.85051 297.119843 71.533897 297.126068 228.700958 297.130829 70.003532 298.14389 2107.519043 307.165375 317.905518 307.186157 56.785912 308.166962 69.565002 308.174225 404.381531 308.194031 109.760765 313.156067 152.883423 315.172974 58.082985 316.154449 168.917328 325.121826 280.791107 325.200348 160.235443 326.139252 597.133911 327.137573 48.119087 329.151825 727.752625 330.182922 226.615891 332.147827 143.749924 340.169678 255.524887 341.152466 465.539246 342.143005 130.395386 343.141235 58.740341 344.149384 242.6978 358.179138 5952.347168 358.194366 94.311447 358.213257 60.496906 359.168274 289.193542 362.158417 255.635086 368.162781 54.173409 376.189484 2184.887451 377.187622 50.160759 379.188538 478.68631 380.187103 75.738785 386.173248 2311.790039 387.158752 341.20285 387.164612 75.116669 403.20224 626.311951 404.184937 9585.724609 405.20517 134.680832 406.182251 376.968689 422.197418 115.325417 423.194916 72.78627 493.261261 51.806599 521.237488 236.427063 521.243164 427.944733 522.228149 1056.60498 539.253235 2092.450439 539.271912 61.451324 541.267944 104.032219 549.238953 278.588379 567.247437 713.625122 569.230957 72.408707 585.258972 2848.024658 586.23584 77.05648 END IONS BEGIN IONS TITLE=CCMSLIB00016264622 PEPMASS=607.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sampatrilat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O INCHI=InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36) INCHIAUX=LPUDGHQMOAHMMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264622 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264622 SCANS=681 42.908588 11.0 55.475857 20.0 70.175072 11.0 92.224724 11.0 106.064163 123.0 117.992363 174.0 133.982559 94.0 201.065262 104.0 248.087891 97.0 262.882721 11.0 298.069702 11.0 306.193939 11.0 331.16214 55.0 347.188416 123.0 384.144836 91.0 396.165833 11.0 420.161194 128.0 425.185486 56.0 426.167206 1064.483276 430.294983 20.0 443.802612 13.0 444.178955 636.0 444.216309 127.0 445.173492 104.0 446.805359 12.0 455.438507 11.0 489.309021 11.0 607.238831 1661.321167 608.26355 73.746124 620.133118 11.0 780.450195 11.0 977.226135 76.0 987.776123 11.0 1255.473389 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264623 PEPMASS=338.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160084 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C20H23N3O2/c1-21-20(24)15-6-8-19(22-12-15)25-18-7-5-16-13-23(17-3-2-4-17)10-9-14(16)11-18/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,21,24) INCHIAUX=CVRWJHSXRROENR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264623 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264623 SCANS=682 42.034058 1035.335205 53.038681 775.223022 55.05439 18395.064453 56.049767 4796.706543 58.029099 1669.06311 65.039322 194.04657 67.054092 680.745117 77.038063 473.661804 77.046356 47.885937 78.034065 1123.656616 80.049393 333.487335 84.044907 429.884064 84.080994 12647.070312 84.08992 267.295197 91.054909 311.347717 94.028099 312.380371 95.012802 424.737396 102.046547 89.376259 103.053429 1153.619873 107.060783 300.931671 115.053734 708.02887 117.069077 391.703186 126.054092 140.331223 128.061417 332.65567 130.062653 195.619751 132.079132 364.873688 135.055817 230.32164 136.040237 582.731934 137.069473 112.814507 141.070511 338.910645 144.080734 451.517731 153.069504 376.182434 155.071014 145.334229 160.074585 254.078384 167.073532 185.744934 168.080841 395.950287 180.078979 280.585724 182.095779 114.999718 183.068375 417.167877 196.073654 1121.18689 196.080811 17.854357 210.090378 156.529617 212.106659 984.53125 224.070892 1375.694336 236.068649 143.837585 237.100571 139.245331 238.085922 1060.487671 240.091293 236.373962 250.08374 23.382551 251.117172 155.543732 253.097488 3630.080566 255.112869 15433.166016 265.09668 227.364243 267.111969 461.615601 269.128815 4459.327148 270.12851 413.99588 282.120636 531.205811 284.138397 2393.696533 284.159607 28.771875 296.14035 510.439209 307.138977 246.301926 309.160675 692.794983 321.1633 67.392815 338.186951 2787.834229 END IONS BEGIN IONS TITLE=CCMSLIB00016264624 PEPMASS=296.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=104422-04-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1 INCHI=InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2 INCHIAUX=QBUVZVXIRYFENV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264624 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264624 SCANS=683 37.006695 58.678696 37.006943 90.331635 38.002911 25.846727 38.016132 164.131805 39.023346 929.91095 39.027054 70.464836 41.038998 2179.920898 42.034344 458.265991 43.017879 102.9151 43.054436 48.67461 53.038452 71.639763 55.017685 129.63974 55.041542 30.693378 55.055046 68.504784 65.038864 956.416687 67.053474 82.373047 68.049179 505.20163 68.055199 63.137402 70.039993 11.701991 70.065186 5775.407227 71.082092 10.078821 77.038361 724.182556 79.054375 730.607178 80.04892 66.90625 81.069702 352.855438 82.065163 120.374176 82.09446 10.671975 84.080566 729.657776 89.040863 62.075985 91.047462 65.831314 91.054176 17430.669922 91.06588 109.312584 91.704117 12.565346 95.049561 184.963562 96.080162 56.961239 102.045746 334.531555 103.054092 952.650024 104.049713 226.83844 105.032158 157.358414 105.042755 60.10796 105.06308 148.168304 105.07 3027.467529 105.08744 60.836536 107.049759 153.116669 109.064659 203.805984 115.05407 1529.437866 116.049187 107.968582 116.062012 212.273056 117.057709 403.62854 118.065102 1564.463135 119.048965 3557.481934 119.074104 75.359901 120.07724 37.099846 120.081627 105.571838 122.036041 87.98011 123.044365 1307.324707 123.052322 70.346909 127.054291 163.878891 128.061386 459.264526 129.069107 717.002319 130.04068 295.059418 130.077347 41.477539 131.068008 51.94091 131.085648 650.323303 132.057022 36.845123 133.063141 90.475632 135.043808 62.230236 136.051483 99.895103 136.073288 39.209511 137.059601 8949.949219 137.070572 75.920593 137.075821 70.867409 141.069061 408.192535 143.049637 626.313477 143.084839 259.637665 145.050491 126.382484 145.065094 44.666595 145.097641 59.021595 146.060028 989.225769 146.072647 33.176437 147.042709 405.58316 148.076569 34.433998 149.060425 338.533508 150.054718 210.085617 151.06218 594.072815 153.07637 51.309807 155.061462 74.482559 155.086502 87.300781 159.079102 168.170364 160.112228 5075.47168 161.060211 770.394287 162.054855 1557.291016 163.057236 58.843048 164.070114 2382.639893 166.068756 102.359695 166.982681 12.166918 167.084854 1121.388672 176.070328 288.608978 177.089676 400.295624 178.077271 856.075867 178.083817 124.31308 181.062836 114.31945 181.100037 204.524185 184.083969 41.323219 190.076401 30.601257 190.085892 52.03907 191.086182 286.213776 191.093781 35.69313 192.102188 309.211914 193.066391 99.234161 193.100677 382.651978 194.073212 387.810394 201.087143 24.356953 202.078918 55.587112 203.087112 96.143829 204.101639 275.470459 205.068802 48.319958 206.071655 89.701126 207.08284 228.96991 209.096237 224.998611 210.067337 83.478416 211.075623 360.829071 212.082626 449.930939 212.089951 43.210648 213.091522 963.117615 219.079559 243.95195 221.096054 402.412018 224.082367 268.938782 225.091156 326.028015 226.103012 79.650024 227.10788 316.223816 236.105225 36.146557 237.091476 367.572296 238.099808 104.383629 239.089676 26.343597 239.108139 674.353821 240.10051 64.956482 241.128082 43.055618 252.095779 86.7901 254.117447 3172.987305 296.164032 4584.927246 END IONS BEGIN IONS TITLE=CCMSLIB00016264625 PEPMASS=381.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eprazinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3 INCHIAUX=BSHWLCACYCVCJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264625 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264625 SCANS=684 42.03466 354.979645 54.033516 258.02063 56.049778 2630.162598 57.059357 98.026314 58.0653 513.112366 65.038849 62.744465 68.04953 482.300751 69.04454 210.188843 70.06488 4667.260742 70.075821 100.269844 72.080231 165.824356 77.038734 3104.550049 77.045975 182.473389 77.054214 106.757835 79.05394 1203.365601 80.049355 327.682617 81.044579 119.013794 82.052635 1188.24231 82.065269 1529.03772 82.076111 87.820358 84.068138 220.679688 84.081085 474.6427 91.054382 2105.177246 93.070274 121.984726 95.051285 74.822433 95.060509 186.460571 96.067947 407.597351 97.075882 26663.416016 97.086952 300.457916 97.094765 44.143024 97.482422 10.436302 97.682564 12.782373 97.710938 28.260078 98.047417 29.612631 98.097412 118.349648 99.090874 909.401978 101.107239 416.0896 103.054214 2192.611572 104.048714 30.067852 105.014854 41.980003 105.033195 8433.770508 105.069954 5892.20166 105.07798 161.157227 105.08625 92.356491 105.770515 31.946482 105.994362 25.793938 106.064171 155.251953 107.049202 579.59082 109.074478 131.404373 110.083115 441.149139 111.09153 856.766663 113.107231 1025.542603 115.053375 290.695374 117.056778 111.470367 117.069992 1116.986694 118.064644 316.217255 121.064751 1907.58374 129.070206 211.179871 130.064667 607.447632 131.085098 597.367615 134.06134 77.94471 135.063904 69.876244 135.080429 544.842712 139.12175 235.492218 144.079605 537.139771 146.068237 51.719696 146.096069 232.63443 147.079086 74.556412 149.09671 312.513428 156.079819 150.494843 158.096909 595.586975 160.072495 76.203751 160.111923 984.6474 161.080414 68.003632 170.097015 88.689255 172.109039 111.284119 173.107269 206.051315 174.092438 67.295052 174.125931 79.602036 186.113724 218.719681 188.12999 143.667221 190.121307 231.111252 201.138519 12352.344727 201.153397 49.070732 204.136002 56.078892 218.139679 105.308731 219.149292 794.926941 229.170242 328.69931 230.141479 154.722107 247.166031 64.022202 247.180679 7791.562988 249.166824 22.25115 335.212036 292.178314 END IONS BEGIN IONS TITLE=CCMSLIB00016264626 PEPMASS=326.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=150493-34-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C15H11ClF3N3/c16-11-4-1-9(2-5-11)8-22-13-6-3-10(15(17,18)19)7-12(13)21-14(22)20/h1-7H,8H2,(H2,20,21) INCHIAUX=GXQCVUZORDAARJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264626 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264626 SCANS=685 64.026695 59.098995 65.038849 245.553543 89.038521 4505.457031 89.044487 75.826782 90.046021 1333.107422 98.999237 2031.528687 100.996231 265.869873 125.015167 63152.402344 125.029266 655.820435 125.079361 11.722093 125.73172 34.610344 125.76889 35.918617 126.195412 26.38183 126.601135 21.89632 126.979218 29.979624 127.012344 6060.233398 326.064972 141.587021 END IONS BEGIN IONS TITLE=CCMSLIB00016264627 PEPMASS=318.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nateglinide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1 INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=OELFLUMRDSZNSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264627 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264627 SCANS=686 38.016468 87.044373 39.023201 475.793976 41.039078 761.640076 55.054337 2339.360596 57.070156 725.952942 67.055153 71.395599 69.069626 8386.78418 69.078362 35.023968 77.0382 138.540375 79.054214 144.821228 83.085472 2449.94043 93.070732 137.476517 103.054504 735.764771 107.049881 87.94249 120.080887 4534.333496 125.133369 589.19281 166.086243 125.827728 END IONS BEGIN IONS TITLE=CCMSLIB00016264628 PEPMASS=461.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ronipamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCC(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C32H48N2/c1-3-4-5-6-7-8-9-10-11-18-25-32(29-33,31-22-16-13-17-23-31)26-19-27-34(2)28-24-30-20-14-12-15-21-30/h12-17,20-23H,3-11,18-19,24-28H2,1-2H3 INCHIAUX=KLBJRPVUPJXXCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264628 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264628 SCANS=687 41.039173 191.591721 42.035686 79.690094 43.055038 257.765411 44.049957 2046.476562 51.023228 162.291077 55.054226 352.391754 57.070023 457.218445 58.065357 1854.878662 66.043037 101.498062 67.054688 127.276955 69.069733 381.7435 70.065399 1849.861938 71.085419 147.569351 72.082054 157.608932 73.086311 60.309395 77.038605 4227.27832 78.918381 57.036808 79.054329 7648.493164 79.063728 166.38707 81.070503 253.571121 82.065567 113.56662 83.08519 255.07872 84.080368 275.060394 86.096451 5429.021484 86.103264 105.632347 86.111458 68.456085 91.054169 7218.098145 91.062538 84.492203 91.067261 81.504005 93.070671 439.575928 94.06459 119.613792 95.048409 132.22583 95.084915 381.705719 96.080246 159.923553 97.100975 157.411942 103.05423 5474.92334 103.064568 138.168274 104.061714 143.428421 105.001915 27.057186 105.011848 56.105972 105.044426 111.500992 105.054749 87.278717 105.069992 88459.1875 105.082527 1145.509521 105.225365 25.617655 105.36805 138.928619 105.374252 94.162651 105.479706 33.902649 105.659882 28.5089 105.749954 35.80323 105.77597 49.409206 105.792595 45.04731 105.838493 33.245304 105.854164 28.136866 105.911476 20.288807 106.031815 21.925394 106.28138 44.260811 106.404617 27.573177 106.899834 20.262899 106.923187 25.590223 107.085869 114.350624 109.100914 64.92823 111.117493 65.352135 115.053925 287.73291 116.048576 471.192932 116.060364 190.913925 117.069702 3820.051514 117.084 56.01133 118.066154 120.898994 119.085976 167.220428 120.081062 789.794434 129.070084 126.789108 130.064789 631.918457 131.085709 2343.828857 132.081573 96.96772 134.095993 3452.807373 135.120621 64.102402 136.111801 622.600525 143.070953 45.979977 143.086609 184.780762 144.081223 305.198944 145.101746 388.425262 146.103912 60.200146 148.111282 393.141724 157.089752 339.050995 158.096146 902.730591 159.117386 134.355179 162.128372 397.971832 170.095352 42.054539 172.110504 207.248779 174.128296 902.241699 176.142212 198.511398 198.128769 52.99165 201.137833 894.477417 214.158798 51.160744 243.193573 52.217293 252.270233 59.412132 256.207153 142.883926 270.223877 128.347244 288.269501 52.695297 326.283417 930.268127 330.316986 1525.239624 330.3349 33.28381 355.307587 117.033501 357.328094 1233.358887 369.326355 5752.851074 369.35437 77.566719 370.412537 23.630314 392.332275 924.654236 434.372681 132.888947 434.380829 215.075577 461.389587 47920.65625 461.414032 272.218292 461.702911 24.167458 462.416412 81.447701 462.695618 24.132053 462.771332 20.700991 462.953796 25.631203 462.987946 27.673248 464.254333 23.649942 464.39679 50.458118 870.652161 27.920004 END IONS BEGIN IONS TITLE=CCMSLIB00016264629 PEPMASS=333.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxymetholone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O INCHI=InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3 INCHIAUX=ICMWWNHDUZJFDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264629 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264629 SCANS=688 43.018482 167.907013 55.055508 60.097797 79.054619 105.74942 81.072166 186.880814 91.05397 72.321007 93.069305 95.465576 95.087181 174.762161 99.044258 86.623138 107.087257 48.44231 109.099777 60.084583 111.078972 54.538212 133.098648 45.2131 145.101013 53.39156 199.146774 26.202608 279.201874 12.926638 333.226044 29.092556 333.243195 884.560791 333.266174 40.870773 END IONS BEGIN IONS TITLE=CCMSLIB00016264630 PEPMASS=452.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-Y028L93QC7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(c1nc(-c2cc(Cl)c(Cl)cc2)c(-c2ccccc2)[nH]1)C(F)(F)C(F)F INCHI=InChI=1S/C17H10Cl2F4N2O2S/c18-11-7-6-10(8-12(11)19)14-13(9-4-2-1-3-5-9)24-16(25-14)28(26,27)17(22,23)15(20)21/h1-8,15H,(H,24,25) INCHIAUX=NPLCWYRFONYLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264630 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264630 SCANS=689 77.038223 276.706116 104.048485 540.531616 176.062378 95.10659 245.999817 13443.749023 246.017273 37.919949 247.996353 5529.22168 252.045654 86.306503 271.009308 102.079834 288.021057 25081.550781 288.040619 254.83989 290.017914 10802.760742 290.966888 62.933437 304.015381 358.479004 334.980133 1927.407349 336.976288 1100.218506 336.9953 79.013268 337.007507 67.133347 452.985687 4401.789551 454.981873 1932.702759 457.183075 33.199913 END IONS BEGIN IONS TITLE=CCMSLIB00016264631 PEPMASS=450.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Crizotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1c(N)ncc(-c2cn(C3CCNCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27) INCHIAUX=KTEIFNKAUNYNJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264631 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264631 SCANS=690 68.055634 363.224365 82.068443 408.765991 82.077568 10.682745 84.083176 283.638092 104.051178 101.289413 132.056381 135.007446 150.067337 122.385887 177.077057 2749.349609 260.150391 5109.739746 END IONS BEGIN IONS TITLE=CCMSLIB00016264632 PEPMASS=327.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(N2CCN(Cc3cnc4[nH]cccc-43)CC2)cc1 INCHI=InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21) INCHIAUX=OGJGQVFWEPNYSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264632 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264632 SCANS=691 42.044643 103.02993 44.059212 479.246796 56.057468 87.526871 70.069557 195.620865 77.042152 887.897583 78.038284 577.678467 104.051056 5660.279785 104.060661 141.357834 117.058342 289.623657 118.065483 842.01593 119.074066 3240.188477 120.858185 21.075266 126.010529 86.701736 127.029831 91.444603 131.050079 93.224403 131.06105 69649.578125 131.074554 673.541382 131.329773 45.144932 131.392975 27.1094 131.688141 25.0014 131.842346 42.036934 131.891174 31.813932 132.277313 22.038334 132.513107 18.741467 132.658142 34.886398 138.011459 155.555405 140.027191 296.095398 144.080933 118.146332 154.041565 2819.338379 180.058212 125.218803 197.083847 8567.057617 END IONS BEGIN IONS TITLE=CCMSLIB00016264633 PEPMASS=492.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY 353433 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21 INCHI=InChI=1S/C29H41N5O2/c1-19(2)34-25-6-4-3-5-24(25)26(32-34)27(35)30-9-12-33-10-7-23(8-11-33)31-28(36)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-23H,7-18H2,1-2H3,(H,30,35)(H,31,36) INCHIAUX=QEZYDSSGVBTNBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264633 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264633 SCANS=692 55.062069 38.575939 56.056293 83.021439 67.058807 155.100098 79.05751 253.863693 79.064606 91.630157 84.083633 147.37294 93.071693 380.725189 107.086922 444.071655 110.096855 181.35759 127.124123 321.914124 132.079636 60.470287 135.106216 51.537815 135.116974 7482.350586 135.131805 82.463112 144.055969 2450.829834 144.067535 54.95195 145.03215 49.325066 145.039795 3035.864258 163.048477 31.933414 186.102142 1414.606689 186.11763 31.118553 187.086929 1452.518433 188.081802 2743.395264 188.089142 89.003578 230.129028 27721.994141 230.1409 99.775993 230.149567 130.281479 230.159927 31.46484 230.892578 10.460103 231.144714 56.005512 231.685593 21.642157 232.052994 13.886257 232.281998 25.356722 246.185043 321.028473 246.187485 80.524933 259.152161 33.833 263.21106 720.15271 264.220612 15.923495 287.18988 33.406384 289.228516 956.377869 289.240387 133.542267 311.186371 211.267059 312.2211 26.482206 313.20282 922.667786 313.216064 45.192524 464.337921 178.274811 474.32431 18.236006 492.333527 22996.597656 492.518524 11.285346 492.741638 19.217236 493.363708 66.972153 494.945099 14.232049 495.427399 10.096807 495.957794 20.939795 496.009094 40.873379 END IONS BEGIN IONS TITLE=CCMSLIB00016264634 PEPMASS=320.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=anisodine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3 INCHIAUX=JEJREKXHLFEVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264634 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264634 SCANS=693 20.106432 23.040899 25.972239 11.317716 39.024113 36.63422 42.034637 541.014343 43.019234 147.545135 44.049793 412.924896 53.03952 133.962067 55.018215 101.500534 55.054459 161.228668 56.051075 148.090668 57.033466 192.926163 58.029049 60.819683 58.065628 105.113388 59.036411 62.784077 60.043762 12.123482 65.038696 435.298828 65.042885 33.536514 66.06031 15.05251 67.041977 84.643547 67.054352 508.743896 68.049606 429.428101 69.035873 44.68227 69.069481 42.656471 70.065193 817.559937 71.050583 56.385578 72.045174 40.268581 73.027443 19.053745 73.05294 48.135571 73.896767 10.634098 74.060081 371.909821 77.038658 300.804413 79.020111 26.631638 79.054657 1030.502441 80.050743 167.265472 80.063538 56.626446 81.033577 761.913452 81.046913 38.810646 81.070412 520.357117 82.06514 1570.463257 83.049248 1338.566406 83.054817 54.476749 84.044807 128.418274 84.080788 672.433289 84.09314 43.254158 86.060081 201.758652 91.054222 15567.948242 91.066208 109.261627 94.065201 735.639526 95.049828 157.404602 95.063469 15.671308 96.044991 517.749451 96.055496 12.573762 97.041023 34.571098 97.047707 25.763315 97.052612 1993.033691 97.059593 74.045158 97.06514 227.381836 97.08873 68.927734 98.06002 4954.77002 98.06897 47.251701 98.651825 14.500734 99.066696 56.977432 107.049309 358.938629 108.08049 321.210632 109.063805 25.446413 110.060043 434.340698 110.096436 3108.830078 110.753853 10.632904 114.09153 48.679386 119.049011 4891.77002 119.060593 23.563187 120.081528 358.97699 124.069626 41.414093 136.074417 56.668789 137.060135 567.948364 138.091248 8529.978516 138.107605 74.821884 139.09935 89.363319 139.736099 12.911817 156.1017 9452.360352 156.11084 92.869415 156.116119 14.001281 157.097229 33.928322 320.13269 15.412038 320.148651 1981.528809 320.157471 43.697693 321.142426 23.291685 321.173279 34.950214 END IONS BEGIN IONS TITLE=CCMSLIB00016264635 PEPMASS=364.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carocainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC INCHI=InChI=1S/C18H25N3O5/c1-19-18(22)20-13-14(23-2)12-6-10-25-15(12)17(24-3)16(13)26-11-9-21-7-4-5-8-21/h6,10H,4-5,7-9,11H2,1-3H3,(H2,19,20,22) INCHIAUX=BWMMRMDCODVQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264635 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264635 SCANS=694 23.175707 90.142448 34.271633 19.932671 36.873352 47.814194 39.02393 303.917847 39.027935 73.566994 41.027023 114.186356 41.039238 422.999084 42.034019 945.445984 42.043163 133.759094 43.042 1455.008179 43.055218 50.455513 53.038536 306.435944 54.035229 51.965626 55.054726 6707.859863 56.04987 21514.710938 56.469547 21.135759 57.046112 142.44072 57.07291 99.303505 58.066189 938.85144 58.072556 20.971701 67.053978 138.653091 68.049858 91.520622 69.070328 4146.283203 69.084312 68.391541 70.065262 22793.224609 70.074738 280.369415 70.136101 23.126032 70.171234 56.04974 71.084671 42.401775 71.66391 22.22014 79.021767 69.112053 81.070518 261.064636 82.064667 90.425476 84.000565 59.590794 84.0811 21791.117188 84.090668 186.158783 84.937798 37.221024 85.077766 115.45031 89.474693 64.434921 91.054039 77.19342 93.546959 31.862543 94.040184 102.196594 96.080757 2827.398926 98.007843 56.111668 98.021675 78.694946 98.037804 50.972607 98.060715 97.092438 98.068253 53.08321 98.079529 18.572304 98.096992 137430.6875 98.108322 3388.863281 98.184959 21.268856 98.384216 359.711548 98.390289 376.542023 98.639137 26.525723 98.782806 19.997721 98.79174 45.330952 98.845291 65.181427 98.893059 39.199947 98.950363 41.02 98.989182 41.529686 99.035645 32.179363 99.093147 209.662796 99.212563 32.119488 99.296585 19.77692 99.31002 23.986532 99.430466 18.318836 99.50634 30.271347 100.221893 24.329079 107.049568 69.36367 113.058929 37.518486 131.050293 56.234699 132.044846 146.793869 135.04451 200.326614 137.046967 50.636326 148.03833 70.555367 150.053253 102.974457 163.04187 87.571297 164.030991 120.192696 164.039398 33.777439 178.049652 49.3083 188.035446 43.834717 190.049622 203.79184 191.021362 214.352982 191.058334 61.275642 193.03389 135.545364 204.065445 87.552933 206.046585 318.486176 206.080963 46.96685 207.085007 100.322578 208.058319 105.765869 208.068558 44.190624 209.067078 176.415192 221.066299 193.039062 231.051666 66.821396 232.059326 261.278015 233.062759 115.764648 234.039886 1064.982666 236.092072 211.642426 247.04686 97.967369 262.071594 330.743713 276.145386 54.521805 277.116486 244.775665 292.143036 87.275146 303.094543 344.237 307.16394 1686.005371 318.121582 620.121826 333.144073 9626.270508 362.23941 269.838715 363.243134 187.617249 END IONS BEGIN IONS TITLE=CCMSLIB00016264636 PEPMASS=459.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rpr128515 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1cc(C(=N)N)ccc1)C(C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1 INCHI=InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32) INCHIAUX=XFKVLKLCLYJKNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264636 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264636 SCANS=695 106.064438 262.953247 116.049149 286.366333 134.083206 288.576935 156.080429 104.961372 165.069824 974.513977 167.073441 102.307785 175.123016 229.395004 182.101486 91.01931 194.071594 450.436096 210.091293 6887.427734 227.116364 183.145782 350.11734 143.163864 425.18399 850.186218 442.210358 343.808716 END IONS BEGIN IONS TITLE=CCMSLIB00016264637 PEPMASS=352.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bisnorcymserine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc(NC(=O)Oc2cc3c(cc2)NC2NCCC32C)cc1 INCHI=InChI=1S/C21H25N3O2/c1-13(2)14-4-6-15(7-5-14)23-20(25)26-16-8-9-18-17(12-16)21(3)10-11-22-19(21)24-18/h4-9,12-13,19,22,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=ZIGIADNCAWZUAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264637 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264637 SCANS=696 55.054626 1001.918274 67.05471 93.745468 77.039101 93.148071 84.081032 345.903595 269.128082 825.431824 283.146027 145.72467 298.156219 166.503952 625.55188 14.701302 869.238159 10.47013 END IONS BEGIN IONS TITLE=CCMSLIB00016264638 PEPMASS=350.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mitomycin A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21 INCHI=InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22) INCHIAUX=HYFMSAFINFJTFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264638 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264638 SCANS=697 43.018608 50.021809 54.034073 33.985893 71.048637 24.165421 79.054466 65.676216 83.012276 119.158089 86.061066 42.305523 91.054115 49.140244 116.049362 108.676689 118.065804 122.120461 127.054192 24.120922 128.059128 91.600311 130.051132 46.81266 130.065842 240.913849 131.059875 98.179657 131.072098 255.162689 134.063217 42.713196 142.066818 83.43396 143.058136 44.389137 147.068329 87.639282 154.066437 42.369663 156.067276 291.806152 156.08197 48.186104 157.076569 710.397522 159.055908 180.190598 159.066437 83.357681 161.049805 69.274384 168.06871 61.009048 169.074127 113.495674 171.06897 48.68911 171.092834 167.857605 175.063736 72.837814 182.086411 77.336838 183.067856 72.50087 184.062592 119.817451 185.08165 62.153927 186.079803 213.893448 188.067749 68.181549 189.077652 173.960281 197.070145 124.990784 199.086823 810.072144 199.10524 46.130562 200.073685 109.200844 201.103455 133.809235 202.088211 71.44989 211.083893 88.070244 213.065048 219.852997 214.07399 781.742554 214.083496 32.893059 218.079834 70.403854 226.073334 92.468948 227.080887 932.512817 228.066956 50.942112 228.088715 2438.693359 230.078415 132.707382 230.094254 57.853851 239.080002 324.675354 242.069412 892.749634 244.085037 533.589294 246.078354 185.16922 249.144699 67.959641 255.076706 2462.944092 257.091644 1464.59436 289.117706 116.632935 293.13858 40.27821 END IONS BEGIN IONS TITLE=CCMSLIB00016264639 PEPMASS=455.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2042352 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)c1cc(-c2ccc(Nc3nc4c(cc(F)cc4)s3)cc2)no1)C(=O)O INCHI=InChI=1S/C22H19FN4O4S/c1-11(2)19(21(29)30)26-20(28)17-10-16(27-31-17)12-3-6-14(7-4-12)24-22-25-15-8-5-13(23)9-18(15)32-22/h3-11,19H,1-2H3,(H,24,25)(H,26,28)(H,29,30) INCHIAUX=CUPFPPXALAWTAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264639 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264639 SCANS=698 55.054676 1078.724365 57.070129 466.423401 58.029266 305.240967 59.049622 693.72168 70.066017 225.59256 72.080376 777.400146 73.065025 147.244995 77.039482 218.802933 80.059555 115.049271 82.064842 137.31427 83.028458 206.905487 85.084061 105.589874 86.023773 1845.433838 89.037605 188.40744 91.054756 97.952072 92.050339 257.916107 96.008568 1786.299683 98.040321 1396.262329 98.051315 77.540611 103.042458 86.524635 104.049484 1266.83313 110.039925 208.492691 114.035423 469.910736 116.04911 943.064636 117.044563 495.363525 119.059807 372.571228 120.044792 90.214394 123.035088 756.148987 127.001305 1148.058472 128.070618 106.146461 129.043762 264.920135 130.066437 95.249023 131.059799 498.050598 131.068207 82.950729 132.044571 96.950729 133.050888 148.577927 140.070541 469.826813 141.003967 161.133179 141.10318 100.556587 142.012146 3765.217529 144.043274 168.544632 146.071793 139.143784 154.014145 149.741714 158.056747 172.428787 159.053741 509.35965 160.065506 240.191711 167.006851 1584.186523 167.018417 207.744385 173.07132 137.446106 179.002655 86.88549 187.048767 55.655121 197.062363 80.952072 210.062531 94.739029 215.0186 160.507309 223.065491 185.343536 243.037689 1053.711792 244.046341 3250.227051 246.248444 19.589878 255.037872 3363.668945 257.053467 1077.021729 269.056183 371.425812 270.04892 6443.57666 271.033508 3983.891357 282.049286 36347.609375 282.07019 528.460571 284.065491 400.877441 286.043091 247.027924 300.060547 2882.624512 310.043945 26253.994141 310.065674 205.633774 311.278198 12.950731 328.055054 777.782043 328.072693 185.704788 338.037903 1850.419922 338.051727 24.115854 353.051666 97.179756 353.123779 260.665741 354.055908 749.35321 355.066437 6228.601562 355.145111 100.146461 356.049469 2435.22583 369.056061 965.00647 370.050812 188.800247 382.116455 143.816391 409.113739 5899.98877 409.13916 98.263657 410.276825 48.62183 411.094482 166.472687 411.12912 4633.564453 413.119171 181.816223 455.024323 158.587189 455.118256 24120.980469 455.144318 308.183746 456.165314 48.114513 END IONS BEGIN IONS TITLE=CCMSLIB00016264640 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=celecoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) INCHIAUX=RZEKVGVHFLEQIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264640 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264640 SCANS=699 75.022858 100.279739 77.038017 156.271927 91.054207 163.856827 95.086609 52.399422 115.052475 148.323257 118.064766 110.965843 131.07402 109.320656 160.056885 31.122375 208.110626 100.565758 282.09552 207.878784 301.090942 199.097687 342.071167 54.529873 362.075012 836.913818 364.072479 82.703369 382.083588 1688.623779 END IONS BEGIN IONS TITLE=CCMSLIB00016264641 PEPMASS=465.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sorafenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31) INCHIAUX=MLDQJTXFUGDVEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264641 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264641 SCANS=700 76.355492 38.217896 77.025314 72.364067 93.057159 1579.34375 108.044586 1138.737061 115.055588 141.04007 117.058189 215.095078 119.037697 131.255768 127.054573 144.547089 130.06517 952.451538 131.060135 82.460823 131.076004 73.81385 134.024155 105.090691 140.048141 566.921692 142.05249 115.234169 142.065475 173.674179 144.081467 138.901627 150.99498 102.488441 153.093948 34.317825 155.06012 551.603577 156.043655 974.351379 157.039108 173.216537 157.075897 821.30249 157.0858 45.236191 159.060486 78.639244 161.045746 477.32843 165.127853 48.736866 168.044418 171.557144 170.052597 87.241013 172.075394 167.370453 176.007095 1461.174927 183.054977 392.00882 185.070251 1071.893921 193.01564 897.07666 195.005646 662.095154 198.057343 95.262314 201.986328 3909.424805 201.996414 287.064514 203.07959 171.489288 203.98436 553.44342 204.06781 189.320923 211.050125 3761.272217 225.064484 234.87587 226.097427 2145.391602 226.114197 24.919683 229.061249 1382.619873 230.06926 87.514565 237.049362 85.96785 237.055618 50.397755 239.043808 439.347839 239.057007 87.172043 244.107712 1104.209595 252.028564 89.886368 252.076691 9723.972656 252.097443 66.898834 253.056229 19.900215 253.248779 40.017376 257.054565 215.732635 270.075317 110.894104 270.087463 10000.607422 271.095123 116.16597 274.030701 72.004303 371.085083 269.449768 378.062103 278.831512 385.344513 65.899223 386.050995 1866.009277 386.072449 66.030014 386.090973 29.815317 406.056244 8427.96582 406.077209 115.969429 409.110657 20.527853 425.08371 1157.623047 427.078552 291.356903 427.545898 13.883859 445.086853 70.448967 447.082275 6628.714844 465.093781 3051.989014 END IONS BEGIN IONS TITLE=CCMSLIB00016264642 PEPMASS=358.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=551936-17-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23) INCHIAUX=CNDMSQXUUIBFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264642 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264642 SCANS=701 39.023594 36.474384 41.039253 197.275879 44.05014 1879.577881 53.038322 47.803432 55.018692 37.692451 55.054653 3763.94751 55.059925 62.891239 55.741001 10.758168 56.049599 333.008118 67.05455 738.845825 76.039497 698.953125 76.635719 35.845066 83.086014 6138.466309 83.096565 33.120216 84.044624 6083.981445 84.491646 13.452993 85.028793 84.354301 97.101112 127.140656 102.055054 1283.512451 102.902328 17.190992 109.101402 938.401367 112.040047 66.992241 126.116829 21.776798 126.127846 13351.076172 126.135071 201.525604 126.143242 18.867725 126.984802 11.0304 127.101997 14.528472 130.049347 60.404415 141.064819 40.285892 159.075211 121.943321 169.062164 51.171879 187.071442 2174.355225 205.082153 57.101082 210.147949 65.067818 255.170517 493.27533 END IONS BEGIN IONS TITLE=CCMSLIB00016264643 PEPMASS=424.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL353985 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1 INCHI=InChI=1S/C20H29N3O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12,21H2,1-4H3 INCHIAUX=ZOQHJQODUHVVEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264643 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264643 SCANS=702 42.034519 580.337585 44.05006 4435.257324 44.057514 52.986042 45.03344 199.03743 55.017529 96.77623 56.04982 104.341156 56.055729 97.988998 58.065548 1088.008057 59.049686 109.611885 70.065399 980.802002 77.038589 1078.021362 78.05471 103.929565 79.054321 2400.440186 81.069878 366.867188 90.046135 175.433594 91.054222 1841.419312 92.062302 279.135773 93.070107 539.129883 94.041199 202.809219 95.036407 439.366119 95.059685 133.317688 103.05468 2663.283447 104.063263 543.018311 105.045517 141.950089 105.069939 9608.430664 105.081085 95.621407 107.049294 1952.821289 107.08548 199.638321 108.043488 97.68232 109.052254 117.77475 109.065247 1635.634888 117.072159 216.881134 118.041588 1504.778564 120.056412 1541.887939 121.064713 2466.584473 122.047462 306.608917 122.059998 287.547363 123.055412 1114.691895 131.048187 210.882614 132.05777 313.535553 133.052795 62.871616 133.06488 4744.066895 133.074585 138.084396 135.043808 3290.894287 135.055878 420.259735 135.092651 81.846657 136.062958 1069.015381 137.059708 4554.494629 137.071442 921.837036 147.080414 83.599411 149.060349 1497.364258 149.071152 803.901245 150.067566 21433.210938 150.079636 1196.425537 151.152664 36.705795 152.071838 197.572159 152.083145 21664.707031 152.098373 200.839188 152.247513 19.893614 152.852737 15.117386 162.07605 67.342636 164.083511 3359.106201 164.945267 44.624363 165.09111 69562.453125 165.106003 365.246674 165.116043 13.0 165.449936 25.32868 165.641174 15.117386 166.191437 24.046955 166.400101 33.187817 166.464249 10.341159 178.09758 136.694794 179.10791 283.311127 192.111328 251.199829 194.120132 378.865356 194.130386 853.570435 196.133682 306.779175 201.033203 1666.435181 208.132843 2425.204834 215.04834 4541.064453 216.062408 107.743233 222.148788 4087.649902 227.047501 98.435066 229.063721 2738.809814 231.059036 251.991959 241.064087 446.569458 272.106384 4574.87207 424.189514 3583.255127 1184.943481 10.341159 END IONS BEGIN IONS TITLE=CCMSLIB00016264645 PEPMASS=329.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUMETHIAZIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC=NS2(=O)=O INCHI=InChI=1S/C8H6F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-3H,(H,13,14)(H2,12,15,16) INCHIAUX=RGUQWGXAYZNLMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264645 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264645 SCANS=704 77.026695 115.650253 88.018997 192.04924 89.014755 182.356003 103.029701 84.875214 123.079659 94.302193 131.024475 477.40979 132.985199 238.138947 159.028763 117.407761 178.991516 239.462387 185.032806 795.945129 198.99794 399.2742 206.012177 97.966614 221.996506 350.587189 234.006302 34.76796 239.010071 336.45343 289.970093 836.137878 312.954987 374.7388 END IONS BEGIN IONS TITLE=CCMSLIB00016264646 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nadifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264646 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264646 SCANS=705 43.018303 17.366816 55.054783 206.708969 57.073002 44.00349 81.071327 44.390697 87.044083 33.841972 91.055664 27.99033 97.10038 25.447847 111.043961 12.118301 129.070786 27.396393 134.042633 42.762634 148.973816 11.325863 161.051666 176.655869 162.069717 56.494766 173.051178 58.512508 175.067505 152.003067 186.061417 31.845388 189.082184 85.956947 201.080048 21.053316 202.087585 22.4907 214.090729 35.755871 215.096603 30.177399 217.041245 46.356258 242.050171 49.575695 257.072876 299.392395 271.087708 38.422195 283.088013 407.896179 284.096191 46.436226 299.117676 117.982277 301.097321 323.680878 325.125946 23.059742 325.133667 171.740509 343.125549 33.975285 343.14505 18983.251953 343.158112 52.401234 343.16452 93.097389 343.169678 23.678629 343.316101 11.263166 344.152832 50.065479 344.167786 61.677959 344.262207 11.777464 344.29834 14.271213 344.589844 13.696777 345.144012 31.927187 361.154266 939.203186 361.159576 93.39473 362.239166 17.399931 END IONS BEGIN IONS TITLE=CCMSLIB00016264647 PEPMASS=294.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Binedaline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21 INCHI=InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3 INCHIAUX=SXYFFMXPDDGOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264647 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264647 SCANS=706 42.034836 116.414124 44.050575 93.6987 56.050541 74.352058 58.065369 6268.764648 58.072739 178.114395 58.479465 32.458332 59.073368 901.550964 60.079334 99.910576 72.058945 24.671066 72.081039 366.645966 101.107971 149.877533 128.048965 128.08989 152.060883 87.446045 165.069305 991.086182 190.065353 103.032532 192.080261 2465.927002 192.100647 32.89642 206.094498 33.562695 222.114243 52.741524 249.139954 123.078087 END IONS BEGIN IONS TITLE=CCMSLIB00016264648 PEPMASS=502.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Asapiprant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3cc(OCC(=O)O)c(-c4ncco4)cc3)CC2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) INCHIAUX=ZMZNWNTZRWXTJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264648 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264648 SCANS=707 42.034897 80.005852 56.04985 3487.09375 56.058659 47.281796 58.065376 241.246994 65.039299 160.057877 71.06028 199.346146 75.439362 57.630108 82.030205 81.523888 93.033554 908.712463 108.080536 57.527973 109.028641 925.559937 111.044441 160.857635 117.053741 55.161037 121.040009 844.834229 132.044769 208.62561 145.052521 73.212456 146.060959 319.541626 156.996048 1397.328979 158.060165 120.273918 159.053055 51.964218 160.038116 17.519545 160.075638 318.542755 172.067581 89.127602 173.047012 261.569183 173.071213 406.376526 186.077866 104.06675 187.04895 93.196678 187.061523 334.499939 187.08786 397.187347 188.0728 106.852425 189.064606 805.539856 189.100052 168.143326 190.086807 77.527382 199.043396 167.014679 201.065079 1231.204956 201.09935 90.257164 202.10585 88.424438 203.081512 2115.969971 203.111588 105.465492 203.118103 82.215149 204.090607 162.729889 215.081467 2026.810303 217.096939 8090.989746 218.553635 34.32774 228.08844 60.094578 228.113113 218.28363 229.098007 194.719803 230.12854 1202.571289 232.062302 495.478271 232.122787 382.650421 242.068588 162.237473 243.096725 51.527695 244.108276 6862.335449 244.127457 59.948673 245.398422 23.563602 247.07077 774.608154 248.079178 879.364563 256.082184 47.361069 256.109467 498.797882 258.124573 645.882629 258.135529 90.810562 259.131531 11244.945312 259.147308 114.72831 259.181274 21.308645 260.077454 78.25753 261.08667 16730.255859 261.106262 299.380646 261.896393 29.639845 262.582214 14.150169 273.088989 220.609894 286.117737 107.663132 302.111328 1653.391357 303.121765 6732.839355 303.921753 37.985676 305.121887 60.812462 414.111389 1186.099976 442.10611 62.232601 444.151672 30.993843 456.07605 72.467117 456.159515 3631.037354 460.11792 2365.111572 484.157379 200.379501 502.165009 18980.917969 502.193909 54.346058 503.206482 49.816349 503.646973 20.245462 504.131195 16.556744 504.246338 16.691263 505.068878 19.063046 END IONS BEGIN IONS TITLE=CCMSLIB00016264649 PEPMASS=322.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL25709709 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cocc2)c1 INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-8-20-15-9-13(3-4-14(15)17)18-16(21)12-6-7-19-10-12/h3-7,9-10H,8H2,1-2H3,(H,18,21) INCHIAUX=HVFFXNZVPZNDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264649 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264649 SCANS=708 36.000217 151.531357 39.022991 340.280579 41.039284 948.073975 43.019157 109.606834 52.037064 101.844276 66.033699 231.128677 67.05471 129.264481 69.070328 2460.897705 73.010696 128.691833 82.995865 468.491455 91.017998 217.405945 94.028763 2811.267334 95.084915 90.565529 98.999741 1586.929321 100.997177 263.44635 101.006096 360.912628 110.989639 13276.888672 111.000725 161.666412 112.984871 132.613968 122.988907 125.092125 125.007706 110.153343 126.994713 645.0 151.008743 151.756912 158.966141 199.512329 160.980469 243.231201 185.978897 1069.734619 190.034256 127.35186 220.015503 1022.453796 254.003418 1266.562134 1076.619873 10.521843 END IONS BEGIN IONS TITLE=CCMSLIB00016264650 PEPMASS=339.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABX-464 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1 INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22) INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264650 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264650 SCANS=709 51.027237 154.559509 75.0233 207.438461 80.049721 674.317566 83.029289 91.23381 89.038582 1860.146484 95.030006 201.119019 100.017693 325.018829 100.028297 106.906067 108.044113 5323.344727 108.055244 99.79332 111.00209 97.327736 116.049446 4639.594238 117.068443 90.125298 125.014168 93.732788 126.033806 4029.335693 127.041718 7284.195312 135.000717 134.962357 142.051147 1577.794556 144.041214 225.58197 149.019043 126.933197 150.010468 411.183807 154.040482 2621.770996 162.010422 35077.835938 162.023407 365.700256 163.005554 389.048157 163.712921 44.906071 164.00737 2209.792236 176.032303 293.484406 177.020844 190.939468 177.040283 1102.201294 180.020615 1291.170898 206.082458 251.298584 217.075974 411.014771 218.083969 1249.35791 226.042511 226.01947 235.083359 161.602783 242.061829 944.167358 253.05278 3630.182617 253.062866 263.665985 270.055908 1499.516479 303.072693 1895.092407 339.007324 88.872673 339.050079 142460.140625 339.07251 7492.491699 339.595978 345.467804 340.583527 46.507584 340.667755 64.279755 340.708435 47.340286 341.067535 294.233093 341.250366 22.167006 END IONS BEGIN IONS TITLE=CCMSLIB00016264651 PEPMASS=381.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arpromidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1 INCHI=InChI=1S/C21H25FN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27) INCHIAUX=KZZIVOLMJPSDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264651 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264651 SCANS=710 54.034763 131.777847 55.055069 238.786072 81.044823 2492.981445 82.065498 261.473877 89.037758 61.653229 91.054848 189.684418 92.049835 318.576782 109.044136 1377.922852 109.075874 18755.597656 117.057434 439.709778 118.065071 1608.562378 121.04361 106.240196 126.102982 1509.950562 151.097549 269.443207 185.062988 1250.666016 186.071304 4076.21582 198.072083 48.389931 213.094482 72.172157 213.932144 43.065456 214.089828 171.184082 214.102493 35023.207031 214.118256 66.974571 214.283752 17.007261 214.757629 10.855531 214.848557 31.188896 214.918777 47.201885 214.983261 21.200546 215.32074 18.908848 215.628525 10.852186 231.132629 177.021286 381.220551 888.033386 381.24292 88.211906 END IONS BEGIN IONS TITLE=CCMSLIB00016264652 PEPMASS=233.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=aminoglutethimide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(c2ccc(N)cc2)CCC(=O)NC1=O INCHI=InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) INCHIAUX=ROBVIMPUHSLWNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264652 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264652 SCANS=711 44.014629 127.26162 69.070305 105.502022 70.064568 121.080711 77.037712 177.361496 79.05381 157.977219 90.046112 59.239388 91.053993 402.005951 93.056358 421.288574 103.054573 187.624176 104.04879 173.087097 106.064575 916.756104 112.07663 146.501877 115.054657 607.038208 117.0578 365.044373 120.080017 52.476612 128.061615 265.712189 130.064896 711.147095 131.072784 823.178284 132.068115 81.328987 133.08934 257.398956 145.087433 64.406288 146.05983 207.481064 146.096176 1420.353638 159.066849 119.057442 160.112473 533.035645 188.106735 357.902954 203.079697 412.454834 END IONS BEGIN IONS TITLE=CCMSLIB00016264653 PEPMASS=370.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fleroxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 INCHI=InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26) INCHIAUX=XBJBPGROQZJDOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264653 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264653 SCANS=712 58.065083 385.138519 162.034241 69.795929 194.063278 332.359985 212.068344 35.927006 222.058136 384.643463 222.064789 139.458221 269.089233 2983.047607 279.115326 156.589371 324.13678 228.578964 326.146149 1565.002075 END IONS BEGIN IONS TITLE=CCMSLIB00016264654 PEPMASS=405.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Retelliptine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(OC)c1)[nH]3 INCHI=InChI=1S/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27) INCHIAUX=PAVKBQLPQCDVNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264654 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264654 SCANS=713 289.157715 174.591461 317.151062 85.277306 332.17627 1689.567261 END IONS BEGIN IONS TITLE=CCMSLIB00016264655 PEPMASS=357.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1265229-25-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2)[nH]1 INCHI=InChI=1S/C20H16N6O/c1-11-23-16-7-6-13(9-17(16)24-11)26-20(21)14(10-22-26)19(27)18-8-12-4-2-3-5-15(12)25-18/h2-10,25H,21H2,1H3,(H,23,24) INCHIAUX=BEMNJULZEQTDJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264655 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264655 SCANS=714 67.028595 164.297714 68.012932 121.174088 77.038597 114.888992 79.028893 99.27771 79.04126 239.077667 89.038681 526.481323 90.033562 184.750412 92.052696 98.836327 95.025139 132.500015 104.049133 668.545837 105.061188 102.78125 106.064972 123.445595 107.060295 572.684875 116.049042 1586.390381 117.045708 208.197281 118.065262 271.540588 119.060547 432.592682 129.045197 291.153564 130.066727 59.965759 131.060287 3489.776855 131.072556 39.9258 132.055054 861.324524 132.068207 5046.737793 133.04039 471.506592 143.036011 65.893433 143.058533 444.357269 144.044037 1453.934204 144.066589 102.697739 145.040558 139.103546 145.075912 671.235107 146.071487 1676.90918 146.080872 155.422958 147.054398 125.321297 147.079147 6226.466309 147.090469 53.559139 149.071503 107.470436 155.061447 163.883362 156.055527 43.529804 157.06456 167.485138 157.076065 131.301453 158.044342 76.983116 158.058502 46.660656 158.07106 3159.243408 158.084229 42.5019 159.054306 64.200638 159.06665 531.855652 160.085983 39.335392 161.082565 218.571289 168.054123 365.563416 169.04985 47.078274 169.075043 47.015003 170.071075 925.846069 171.066605 425.397797 172.051086 470.332672 172.063873 112.897408 172.086761 154.537292 173.08197 1835.842285 173.098816 12.01851 173.90358 23.102583 174.065369 1553.076538 184.08696 821.453552 185.072662 174.029053 185.082794 1025.88916 195.065872 1292.413696 196.049332 35.864265 197.081711 1227.498657 197.093262 22.147905 198.066544 484.456146 198.075027 125.610886 212.082565 120.501175 212.092087 1155.184448 213.074905 45.820717 213.081146 24.107267 214.10881 1072.493896 215.091492 108.254623 215.108047 49.063473 222.074005 130.269562 223.061646 698.092163 239.08168 18.699341 240.087814 24852.316406 240.104416 192.378189 240.22374 25.254948 240.239807 44.002319 240.873001 12.738117 240.914276 19.138279 241.081345 109.627434 241.413208 44.081875 242.087296 76.850716 263.120239 49.234821 273.086884 38.856277 273.112457 429.248077 284.116577 240.488495 295.098602 69.213249 299.094543 304.529388 312.107666 70.639549 312.125275 67.822029 325.088226 92.1045 328.131012 36.273514 339.135773 111.162476 340.11795 731.342224 340.126648 114.205711 357.14563 17297.419922 357.167175 125.35511 358.784821 13.968964 END IONS BEGIN IONS TITLE=CCMSLIB00016264656 PEPMASS=410.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Balovaptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1 INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3 INCHIAUX=GMPZPHGHNDMRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264656 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264656 SCANS=715 44.049774 511.496094 67.053696 101.315445 78.033302 523.702942 79.053818 545.98291 81.069901 852.497253 91.054588 102.673531 96.044502 2710.658203 108.079987 84.20977 120.066513 72.888763 125.337585 39.336189 131.072128 100.731514 138.010162 265.178955 139.032822 80.50666 150.009033 63.173698 157.064606 114.017509 165.020996 3254.590576 167.018326 231.598236 176.025772 67.949806 180.040909 65.180206 191.039352 99.525948 192.031769 136.921051 193.051086 126.985481 204.031265 253.469589 206.029053 65.310638 208.06366 194.68132 210.058685 43.679321 216.029724 91.455536 218.047592 240.840515 234.068268 93.646637 261.089996 1527.876343 270.079865 342.821167 272.076874 90.378189 272.096619 760.801331 274.088806 158.508194 284.09491 141.664948 288.125793 59.588104 315.13681 24521.597656 315.15506 65.494286 316.153809 49.962864 316.268311 13.66208 END IONS BEGIN IONS TITLE=CCMSLIB00016264657 PEPMASS=346.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bevantolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264657 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264657 SCANS=716 44.049721 589.883179 45.033695 260.097229 46.243767 24.324539 56.051121 85.468864 57.033733 227.079895 59.012997 109.302475 65.039268 158.653473 67.053688 57.230858 69.03376 102.108147 70.065742 53.00436 75.04332 54.362244 77.006081 23.166237 77.038498 2855.746582 77.046776 76.978027 78.046753 409.854858 79.054184 4978.663086 80.041199 60.502388 82.041779 37.499313 86.060089 405.04129 89.040627 45.397057 90.046715 393.477173 91.054199 3169.727539 91.063919 16.196594 92.025208 61.614944 92.06147 547.972839 92.068947 53.470348 92.079918 20.673988 93.031273 61.820526 93.069618 600.281128 94.041145 372.753387 102.046196 109.336716 103.054321 5143.919922 103.069794 62.838669 105.033569 322.751801 105.04557 41.043385 105.069916 8908.904297 105.081223 139.485825 105.088821 66.666512 105.310211 23.219732 107.049484 4142.117188 107.067856 74.685516 107.086067 73.496513 109.065224 311.580597 115.053345 163.029831 116.061905 44.348072 117.071167 106.001389 118.041428 2199.67334 118.049767 40.60841 119.049179 2839.982178 119.06131 55.07206 119.086426 512.834351 120.767822 10.980047 121.064926 5126.738281 121.071434 61.047573 121.082291 52.911491 122.036133 149.826736 122.062469 27.37051 123.043015 87.783035 124.052208 173.780609 131.048752 1052.757446 133.029617 125.883553 133.065018 4543.350098 133.074905 252.762527 134.072662 7668.433594 134.084564 45.732502 135.044037 6154.009766 135.05986 118.109505 135.097931 31.427042 136.060303 56.818497 137.096329 202.571121 138.066879 63.651279 147.069077 20.939318 147.079971 398.175507 149.059143 814.353027 149.068008 115.454247 150.067535 17332.839844 150.082062 212.867172 150.934631 14.196377 151.745209 15.079935 153.089661 109.484566 163.098633 92.555672 165.091003 42347.816406 165.107208 274.261749 165.115356 43.092064 165.464005 50.753639 165.922302 15.828103 165.99884 34.191673 166.192093 24.409286 166.714813 26.176846 166.91069 24.699886 166.930496 12.280343 177.091217 183.40213 179.093918 46.946102 180.104141 47.181355 194.118607 338.98642 220.130615 29.523273 238.143494 141.622253 346.203705 190.307343 END IONS BEGIN IONS TITLE=CCMSLIB00016264658 PEPMASS=362.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06650833 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24) INCHIAUX=JKDGKIBAOAFRPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264658 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264658 SCANS=717 39.023453 51.574696 41.038746 100.04689 44.013241 96.683212 44.049908 40.556278 48.024624 109.000732 53.038555 519.235413 55.054543 169.212601 56.049465 106.544975 59.029152 189.963226 67.041115 26.711115 67.053871 166.206268 68.049538 453.384979 69.069603 773.671875 70.064568 114.013817 73.044769 593.361328 74.039619 212.281891 77.037697 199.388977 79.054451 1353.988892 79.062706 50.676563 81.033615 93.713608 81.056862 215.326233 81.069733 1497.261963 81.078613 37.84687 87.059952 44.602489 91.054932 73.1548 94.064911 370.768066 95.04924 95.917557 96.080193 868.9823 101.04023 200.732315 101.075249 178.607834 102.034683 165.321381 116.047691 128.574493 116.086662 700.037964 117.031609 113.375824 118.065552 180.564423 119.048668 62.431084 121.063141 105.615952 124.075851 75.770264 128.04953 762.696045 128.05513 66.332893 129.043747 22.051668 131.036865 20.766975 132.043732 200.607315 144.044159 714.421692 144.081863 311.185608 146.059235 529.181946 148.074738 49.905777 158.059525 1255.979248 158.07579 44.514412 159.029587 46.727318 161.033981 17.362301 161.046906 2721.945312 161.059189 29.314514 169.03891 126.378082 172.062088 54.359547 174.05455 430.609894 176.069931 1851.17041 187.023453 224.999588 201.065704 441.679016 202.049576 3444.255615 219.023209 32.061443 219.076172 13938.515625 219.092865 91.102036 220.072815 15.144458 220.085693 189.4711 220.09259 18.714598 345.121063 277.394073 362.153168 38.857876 END IONS BEGIN IONS TITLE=CCMSLIB00016264660 PEPMASS=276.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OCTRIPTYLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC=C1c2ccccc2C2CC2c2ccccc12 INCHI=InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3 INCHIAUX=MILRTYCRJIRPKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264660 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264660 SCANS=719 65.039085 259.927216 70.065163 904.42749 77.038246 133.377335 91.054436 3063.407227 115.05442 2823.124023 117.070175 2145.150391 127.052162 208.686401 128.061691 1292.369019 128.070587 350.807159 129.070129 1808.374756 141.070633 1137.727051 152.06366 314.208344 167.086105 211.656799 178.075882 108.294273 179.079529 203.995468 191.08609 382.199127 202.077682 1762.301514 203.08577 4100.629395 215.085663 3152.948975 215.105835 18.390215 216.093445 736.486084 217.101929 2043.125366 219.117599 186.155838 229.100433 373.811035 230.110794 463.764923 END IONS BEGIN IONS TITLE=CCMSLIB00016264661 PEPMASS=411.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8187635 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C INCHI=InChI=1S/C23H26N2O3S/c1-4-8-20(26)18-15-24-23-17(10-7-12-21(23)28-13-14-29(3)27)22(18)25-19-11-6-5-9-16(19)2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25) INCHIAUX=XNTVAQRDRZKWDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264661 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264661 SCANS=720 41.039074 74.048019 43.055286 118.61248 44.980114 257.835724 62.98885 109.254051 71.049736 41.445869 73.010582 464.887909 91.020798 1047.928711 103.054535 28.078993 106.065208 47.049393 129.058136 38.577446 131.061935 49.733681 144.079422 11.261462 160.064133 40.872013 186.087997 33.014927 187.049149 262.945984 216.100632 45.420979 233.109558 49.597332 234.111481 53.968624 235.084854 49.242161 240.099426 10.093884 249.101898 1323.222778 261.101227 51.420067 263.120667 121.669701 273.103516 165.225708 277.095703 1477.639526 286.108307 57.340538 287.117554 356.763367 291.112091 561.856506 292.120941 24.282475 292.157288 41.048859 293.121155 82.647629 299.116547 114.814903 303.150269 282.234344 304.121948 149.70163 304.129333 77.791382 304.158478 74.958145 305.115875 33.672596 305.128387 9752.763672 305.144409 66.891273 306.498016 11.752106 306.741364 10.852661 307.140686 33.599323 318.171387 242.996933 319.144806 1436.848999 319.171417 31.771908 320.134583 42.11198 320.15155 10362.797852 321.684662 22.766619 323.123047 130.743744 329.163391 201.551819 333.157928 768.541992 335.082336 58.540405 345.156525 62.188366 347.175598 9898.854492 347.195709 33.548405 348.18866 58.991074 348.20163 38.03125 348.535065 48.66946 349.13736 67.565445 376.15686 38.145199 393.163177 1709.733032 396.149658 355.259369 411.172974 220.028824 END IONS BEGIN IONS TITLE=CCMSLIB00016264662 PEPMASS=433.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8187635 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C INCHI=InChI=1S/C23H26N2O3S/c1-4-8-20(26)18-15-24-23-17(10-7-12-21(23)28-13-14-29(3)27)22(18)25-19-11-6-5-9-16(19)2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25) INCHIAUX=XNTVAQRDRZKWDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264662 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264662 SCANS=721 41.796528 11.0 62.836136 11.0 94.470467 11.0 157.083649 74.0 304.262299 11.0 327.104767 72.0 342.135468 78.0 446.061859 11.0 450.944672 11.0 466.756378 11.0 888.445679 11.0 942.789124 11.0 1259.395142 11.0 1290.237183 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264663 PEPMASS=460.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mivebresib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3 INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264663 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264663 SCANS=722 237.090622 47.739731 254.092178 1791.904663 367.112396 3103.05127 460.114014 180.82753 END IONS BEGIN IONS TITLE=CCMSLIB00016264664 PEPMASS=406.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UCL 1608 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C(#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc21)CN1CCCCCC1 INCHI=InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2 INCHIAUX=ZKLIBSYZMKSRJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264664 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264664 SCANS=723 42.034042 187.174408 44.050365 458.55127 54.034668 53.438248 55.054806 416.061432 56.049984 1220.485107 56.055946 43.995983 57.057411 4250.153809 57.073112 35.047546 57.869289 19.890722 58.052925 39.360443 58.066437 168.995987 67.054359 68.28064 68.049873 79.716843 69.072578 167.906769 69.994911 56.425705 70.06517 12888.84375 71.062187 92.152328 71.072762 148.821472 79.053688 140.48436 81.069366 104.647842 82.064117 26.732143 83.084808 42.321846 84.081085 1164.276123 84.087921 122.568123 91.053902 3533.476318 91.063225 106.544823 96.080444 96.799828 98.096603 7514.355469 98.104866 79.799294 99.10424 10119.797852 99.115875 41.906601 100.077431 10.820223 100.099548 54.262405 100.111572 1505.297852 100.125053 34.117386 101.108177 44.179367 105.070526 273.273163 108.080002 176.335022 112.111809 2049.421387 115.053131 31.06609 117.068726 50.909401 122.095367 93.81987 124.11171 31.178638 127.054756 117.317154 128.06134 453.098114 129.069946 886.899841 136.113129 76.742065 141.070755 45.902836 150.126953 150.541351 151.13559 1207.272339 165.069824 628.778503 166.071243 36.426682 167.085556 180.60257 177.071716 198.471878 189.068024 26.916492 190.080414 75.047279 191.085846 902.25415 192.096695 47.153465 203.083099 83.178055 215.085297 5105.106445 216.105484 54.849716 217.108154 35.92902 228.092651 60.949764 229.101074 870.79248 239.084579 241.602478 240.093643 380.09137 252.093643 92.615578 253.101059 137.807846 254.103043 26.572598 255.116684 5224.905273 255.152069 28.029984 265.101501 199.937943 278.112 212.71199 291.11734 310.29541 292.124146 498.591309 300.174927 49.367451 307.147888 207.668518 314.190063 75.791855 315.198334 5222.790039 315.217163 55.592606 315.22821 33.783066 406.25293 11085.898438 406.274872 110.625008 406.300812 29.756952 END IONS BEGIN IONS TITLE=CCMSLIB00016264665 PEPMASS=367.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Drospirenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1 INCHI=InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3 INCHIAUX=METQSPRSQINEEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264665 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264665 SCANS=724 39.022892 51.308796 41.039085 124.9291 43.018364 185.680328 54.042862 74.627945 55.018513 607.579285 60.069157 37.985016 67.054657 882.35498 69.032547 133.206009 69.070236 232.337784 77.038742 743.35022 79.054352 1360.099121 79.063553 86.855545 81.07 364.556366 83.04995 1165.690918 85.02858 304.261017 91.054466 2043.623291 93.07019 1043.692383 93.079597 47.069111 95.050598 119.386551 95.08577 433.677155 97.065071 3040.690186 105.070404 1235.168701 107.04866 130.275497 107.085823 886.271301 109.064873 313.148346 111.044601 446.288513 115.05336 233.216446 117.07003 486.746094 119.085091 762.860413 121.064484 324.054504 121.100975 121.116982 123.080086 492.541565 125.059441 98.06192 128.062592 331.317657 129.069839 437.507172 131.085297 982.156921 133.101151 244.407196 136.090302 140.059464 141.070709 121.275078 143.085358 754.038025 145.10141 346.827667 147.08165 246.821075 147.117279 57.660782 149.096085 262.375671 155.0858 214.251389 155.092819 54.790379 157.098724 349.280426 159.080261 267.725433 159.116806 228.261307 165.068924 40.372364 165.092743 297.328857 169.101532 146.171036 171.116196 384.175049 173.098557 186.739639 173.132828 86.412331 177.09137 131.302017 183.117004 159.669739 185.100739 51.02523 185.13504 212.025452 189.125549 121.155457 193.099136 123.421852 195.116394 250.843765 199.148605 56.420918 207.119049 144.373718 209.128876 84.673286 211.110199 57.191444 211.146744 45.713558 213.128876 39.038208 215.141418 28.847553 217.121765 152.957062 221.134262 98.092094 223.109604 27.91967 224.151199 69.003494 225.12674 49.772385 235.143738 106.012207 237.161575 80.332428 239.144501 77.091606 243.136276 33.356125 253.157547 73.546288 257.150238 74.22406 265.194855 40.542061 289.198303 157.592026 307.204712 169.489151 349.217957 157.52977 367.226868 289.867828 END IONS BEGIN IONS TITLE=CCMSLIB00016264666 PEPMASS=474.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL18231355 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)ncn1C1OC(COP(=O)(O)O)C(O)C1O INCHI=InChI=1S/C16H20N5O10P/c17-14-11(15(24)18-5-8-1-3-9(4-2-8)21(25)26)19-7-20(14)16-13(23)12(22)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,22-23H,5-6,17H2,(H,18,24)(H2,27,28,29) INCHIAUX=OUEBBIUZRQCBPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264666 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264666 SCANS=725 41.03643 73.407944 69.033119 104.951805 82.041008 280.126465 84.055565 268.932587 94.039261 96.627945 96.05529 170.038864 97.028465 3519.720215 97.040825 71.985855 98.984543 100.17485 107.060036 26.508083 110.026588 10.50432 110.034927 13347.262695 110.04615 88.470901 111.0326 168.825226 122.034035 150.000076 124.050018 166.369644 126.05265 87.502563 128.045059 325.631927 136.055908 56.529915 136.062195 77.437027 152.044983 175.602066 162.065796 34.90049 164.047302 128.71344 188.046448 53.514065 206.055496 111.485283 224.066864 165.831863 262.091583 749.173096 304.035095 63.956093 END IONS BEGIN IONS TITLE=CCMSLIB00016264667 PEPMASS=398.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2L5SGH4CVS [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCCNc2c(C(=O)N(C)C)cccn2)CC1 INCHI=InChI=1S/C22H31N5O2/c1-25(2)22(28)18-8-6-11-23-21(18)24-12-7-13-26-14-16-27(17-15-26)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,23,24) INCHIAUX=MNIPVWNHCWNYRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264667 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264667 SCANS=726 56.048786 274.707703 58.064491 1996.143677 78.033745 1802.731812 122.023148 250.268585 124.039551 635.443176 132.043182 74.960335 133.039352 19094.486328 133.076294 3224.870605 161.070953 74320.5 161.085907 640.796692 161.981705 55.69519 163.087616 1236.111694 177.103027 123.719551 189.103882 270.811371 190.110565 2090.578125 205.132782 2193.209229 206.128555 46323.875 233.165604 2250.573486 398.257263 1500.804199 END IONS BEGIN IONS TITLE=CCMSLIB00016264668 PEPMASS=443.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Hydrocortisone phosphate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28) INCHIAUX=BGSOJVFOEQLVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264668 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264668 SCANS=727 43.016834 152.536804 67.052734 176.240692 79.054337 311.696472 81.068962 213.138962 91.055229 279.269653 93.06852 96.938797 97.063805 363.586121 98.984451 203.846985 105.070793 140.30603 119.087906 50.467327 121.064735 304.746887 123.081711 277.320953 131.082886 116.248962 133.098419 69.467331 143.085587 197.622849 149.097092 111.022324 155.087372 90.004143 159.080765 195.005737 159.116562 151.30603 241.162582 165.538437 291.17276 319.124908 327.194916 89.034744 END IONS BEGIN IONS TITLE=CCMSLIB00016264669 PEPMASS=376.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=haloperidol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=LNEPOXFFQSENCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264669 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264669 SCANS=728 42.032814 117.716423 56.048603 66.826538 75.022598 422.292084 95.029045 3806.477051 109.045082 776.867126 113.039688 620.089233 122.974213 26.958122 122.984116 79.983406 122.990471 45.487453 123.002083 23.286144 123.014229 63.285671 123.024063 72224.601562 123.036461 2421.402832 123.097099 13.153633 123.346085 78.673965 123.353027 38.119278 123.689919 34.086449 123.732544 28.114355 123.824814 36.200718 124.119637 24.736174 124.856346 40.420181 125.013985 83.277412 135.059296 199.505402 137.016022 46.740833 147.060516 90.153015 148.065033 46.302025 151.055908 31.056717 165.071014 31145.203125 165.086929 186.852798 165.44426 28.926767 165.452347 19.178545 165.799393 12.815941 165.848038 21.634523 167.049332 20.121311 194.073349 260.218658 194.095032 173.963287 206.097046 922.268127 206.119125 54.197594 358.13562 2246.01123 359.153503 43.244617 376.147583 1386.241211 END IONS BEGIN IONS TITLE=CCMSLIB00016264670 PEPMASS=433.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brl 36378 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCCC1Cc2ccccc2O1)NC(C)C(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C23H32N2O6/c1-3-30-23(29)18(10-6-9-17-14-16-8-4-5-12-20(16)31-17)24-15(2)21(26)25-13-7-11-19(25)22(27)28/h4-5,8,12,15,17-19,24H,3,6-7,9-11,13-14H2,1-2H3,(H,27,28) INCHIAUX=HTBXOXWJOIKINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264670 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264670 SCANS=729 27.946949 15.067504 42.032852 87.687622 44.04879 48.926212 45.032646 314.086914 56.048801 348.726593 58.064926 752.081543 65.037888 18.107697 67.041161 25.103582 67.054268 221.484497 68.049095 20.675547 70.064865 1294.48584 72.081131 64.190582 73.065117 289.520538 77.039085 35.484116 79.053284 52.228683 80.049316 21.410114 81.070496 21.553038 82.065216 336.516541 84.045464 13.800873 84.080879 1645.228638 84.088432 84.807716 91.054169 1183.970215 91.05999 27.933111 91.064682 12.632071 93.069328 40.690254 94.064949 26.44276 95.071716 19.163101 95.084198 14.149095 96.080933 346.16922 98.059601 53.479916 98.096619 368.802124 100.038445 11.951363 102.054596 200.180817 105.032097 21.431978 105.069771 32.197201 107.039879 17.238384 107.049255 1400.156128 107.064377 14.199818 109.088264 70.271858 110.096703 224.061722 114.05394 12.376334 115.054794 35.65535 116.070892 98.386139 116.077934 10.200572 117.069725 152.261536 117.083107 26.473425 119.049759 285.885376 119.085701 29.020304 121.065369 33.471363 122.096954 76.004684 127.055344 10.811929 128.061554 44.608089 128.070496 34.030861 129.069977 78.771812 130.086288 300.742035 131.049011 815.560181 133.064362 79.103844 138.091553 11.593589 142.086136 168.717407 145.064194 553.29834 145.06897 28.860424 145.101013 593.925537 145.112854 23.559074 147.079285 113.973106 147.085281 21.678202 153.070206 24.295546 155.085342 61.054169 156.103088 15.9231 157.063858 26.835493 158.071838 12.978698 160.07608 13.09576 161.095718 55.091122 170.117554 257.684723 171.080261 216.143768 173.095993 531.608643 173.101486 17.412523 174.089676 17.13316 190.122574 454.907166 199.073181 13.636981 199.11293 11.192841 201.090942 38.762005 216.138184 3581.240479 216.152679 21.389593 217.148315 12.913445 217.15979 14.413536 244.133148 33.234295 262.144165 286.921143 262.146393 19.614449 262.15564 19.75452 262.178528 28.435932 290.17514 5880.714844 290.188721 26.839279 290.19986 10.950852 290.247284 12.409245 291.169189 14.026287 291.184418 56.252033 359.196869 484.77887 359.202148 11.174916 360.203918 53.606037 433.231995 28.390549 END IONS BEGIN IONS TITLE=CCMSLIB00016264671 PEPMASS=411.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Solabegron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1 INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29) INCHIAUX=LLDXOPKUNJTIRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264671 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264671 SCANS=730 42.03297 447.048615 44.048595 160.98526 54.032955 62.032242 68.048538 105.658417 77.038635 247.151047 89.03968 92.575539 91.05423 570.836304 91.065033 18.884975 102.045685 193.643356 103.054054 2165.291992 103.063789 33.283539 104.06192 64.046143 115.054245 873.27124 116.047691 144.658325 117.057014 718.515259 117.069359 966.174927 118.074554 91.848724 119.073463 1314.095459 125.015205 3327.605469 125.713356 17.935209 127.011292 203.686172 127.053566 130.788696 128.060913 491.569214 128.070221 56.517723 130.065353 1459.553101 133.090088 44.197086 137.013779 119.608749 138.023453 84.762215 139.030777 881.358032 141.071198 82.499023 144.080597 675.318054 145.065048 59.669113 145.088486 1140.08606 146.098969 37.804909 146.240219 17.935209 151.018539 440.178741 151.031265 932.997314 151.045639 47.259914 151.053772 68.788239 152.029022 50.272923 152.062424 399.922241 154.041489 1111.726318 154.076782 364.964813 155.060287 74.203484 156.039963 238.571777 163.030411 86.949921 165.030075 190.171616 166.021652 57.834801 167.075043 51.835159 167.085815 224.131622 168.0578 48.679367 172.050964 47.259914 177.067612 38.237431 177.072632 129.03801 178.040771 44.171299 178.064484 122.711769 178.077652 346.03476 180.05722 6387.422852 180.079895 591.839172 181.253693 12.719496 192.081818 113.869408 194.0625 92.526291 194.096603 1251.704224 196.082977 31.53397 196.110672 1422.775024 198.06781 677.868225 204.078583 117.930664 213.074478 45.706089 220.076019 408.505371 222.090393 425.291809 224.072617 51.356907 225.080276 59.096478 226.087952 122.714333 238.08606 312.024323 240.101761 14746.771484 240.114868 112.988037 240.121552 124.385269 241.724167 24.313456 242.938583 12.495706 254.10321 112.575356 350.092773 96.651451 393.137146 75.737206 END IONS BEGIN IONS TITLE=CCMSLIB00016264672 PEPMASS=402.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=154015-73-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1c2CCCc3c(ccc(-c4ccccc4F)c3)-c2nc2c1cc(F)cc2 INCHI=InChI=1S/C25H17F2NO2/c26-16-9-11-22-20(13-16)23(25(29)30)19-6-3-4-14-12-15(8-10-18(14)24(19)28-22)17-5-1-2-7-21(17)27/h1-2,5,7-13H,3-4,6H2,(H,29,30) INCHIAUX=LYVZEIIGDIHNFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264672 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264672 SCANS=731 55.015652 99.209343 83.084717 20.686127 109.044899 409.94577 136.054962 179.15654 147.046921 46.191631 148.057037 199.953522 149.039139 81.508209 165.067978 101.844505 185.061417 48.873615 185.074844 286.764984 234.07283 49.575714 356.119629 90.568031 359.143036 121.807915 386.099579 138.680878 402.129974 40677.476562 402.153229 340.69104 402.714996 37.494999 404.027222 19.096989 END IONS BEGIN IONS TITLE=CCMSLIB00016264673 PEPMASS=495.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HPP-854 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)COc1nn2cc(C(=O)Nc3nc4c(cc(-c5cc(F)cc(Cl)c5)cc4)[nH]3)nc2cc1 INCHI=InChI=1S/C24H20ClFN6O3/c1-2-17(33)12-35-22-6-5-21-27-20(11-32(21)31-22)23(34)30-24-28-18-4-3-13(9-19(18)29-24)14-7-15(25)10-16(26)8-14/h3-11,17,33H,2,12H2,1H3,(H2,28,29,30,34) INCHIAUX=OIBJVDRUPGFWGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264673 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264673 SCANS=732 51.021427 165.374207 78.033676 643.77771 79.017426 628.080261 80.012535 101.344238 109.051819 110.739624 134.035553 391.148285 136.050674 8293.511719 136.060669 226.327209 136.066605 123.915276 161.04599 160.585159 162.002472 31.66902 162.029831 22113.947266 162.964783 11.33804 163.807297 22.0 180.03981 3251.688232 208.109955 194.316864 234.087738 2391.43042 252.097229 605.068054 262.051727 119.260376 288.036377 266.477509 405.067108 827.293335 423.076965 5327.723633 495.135315 1139.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016264674 PEPMASS=481.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162110 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)SCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H32N4O6S/c23-22(24)33-12-8-3-1-2-7-11-18(27)25-16(14-19(28)29)20(30)26-17(21(31)32)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H3,23,24)(H,25,27)(H,26,30)(H,28,29)(H,31,32) INCHIAUX=RGWPXFSVDDQSJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264674 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264674 SCANS=733 39.022186 143.854889 41.03804 109.992905 43.016682 680.115723 43.027519 120.754456 44.048435 617.88916 46.028439 148.86998 53.038765 89.515396 55.017227 1321.122314 55.024826 94.555954 55.053749 9729.516602 55.063843 77.30069 57.070221 131.034973 59.99012 1401.442261 67.054047 961.988159 69.069771 1616.34375 69.073883 87.893188 70.028603 13083.311523 70.038055 57.86665 70.064941 63.707363 72.04483 125.592278 74.022987 408.613007 77.016617 11320.884766 77.038277 77.207848 77.843658 55.253841 78.013901 147.532593 79.054176 1426.900513 81.070045 1275.03479 83.049065 219.46344 83.085899 1291.002563 84.080917 105.865883 85.063911 80.634972 86.060333 143.680969 87.026276 314.41925 88.039413 17912.029297 88.048569 92.448105 89.035805 232.389847 91.053825 1957.217773 95.072006 121.50811 95.08606 164.967438 97.066124 55.597321 97.101044 7707.02832 97.112747 127.661568 97.121872 54.95668 98.024254 249.304749 100.022797 59.412205 103.05468 1534.904907 105.071114 242.813248 107.048416 655.425232 107.086014 1761.134644 109.100449 165.164627 113.04113 130.604523 115.041428 82.363556 116.034073 742.323547 118.064102 100.047424 119.085503 96.343857 120.080742 29166.185547 120.093346 239.768906 123.104164 244.876953 124.111862 967.69751 125.09642 1030.148071 126.129372 120.014183 129.072052 831.829712 129.076996 66.890144 130.065552 994.949707 131.049088 1009.868347 131.091187 63.952194 134.044601 2201.776855 141.073242 574.917114 142.121384 150.826904 144.080383 271.21286 146.096756 166.420746 147.091522 246.8992 149.059921 917.56604 152.143173 65.690788 156.083511 1054.276001 157.065552 140.035461 158.099014 69.483696 159.083237 2168.342285 159.09726 83.141411 166.066437 69.569008 166.086517 9097.835938 168.140533 106.13369 172.076324 742.619446 175.086823 1837.065186 182.059937 348.708527 184.079208 3921.436279 185.110168 670.223328 186.054977 73.96302 186.133087 69.873993 189.102097 224.839996 190.085709 314.853241 194.115906 61.252602 200.070679 2402.315674 200.081833 76.387756 200.121994 830.317139 201.105759 3337.178955 202.089264 287.984039 203.081146 84.123878 211.127945 95.549767 212.128052 418.923553 217.097824 767.236023 218.083694 116.1427 218.131653 512.318115 219.114807 1026.981934 221.091858 1293.393188 228.064835 100.722717 228.106827 238.026703 235.107742 2698.641846 240.122986 414.880371 244.14827 569.519409 245.093872 166.315414 246.076202 1423.453003 246.115173 159.854721 253.100418 4285.438477 258.135468 88.654617 261.129395 114.702316 263.103058 863.273499 264.087311 85.42926 271.110718 1733.457642 272.141418 59.231239 274.11087 949.256042 281.113434 2404.341553 281.136658 67.72419 292.117126 226.930359 298.115234 72.605431 299.105347 2975.610107 300.102234 110.536606 316.131622 5037.714355 317.11554 385.226868 334.143127 6197.475586 334.164764 75.29464 336.130981 94.612328 336.139069 119.449661 400.17038 457.974884 435.205078 309.404114 446.177673 92.623299 463.201508 157.9673 481.211853 3749.520996 481.246429 99.412682 END IONS BEGIN IONS TITLE=CCMSLIB00016264675 PEPMASS=322.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=gabexate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264675 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264675 SCANS=734 37.007122 49.448666 37.997608 51.533669 38.013874 177.05072 38.131874 101.886276 39.021526 900.882935 41.037399 2195.493408 41.044891 101.500778 42.032635 254.667114 43.02787 1915.527588 43.052864 268.116302 44.048462 243.142548 54.032955 243.692322 55.017151 974.866882 55.028236 256.688843 55.053642 1838.249512 56.047741 93.166634 60.055012 1086.370728 65.038567 213.289169 67.053604 749.173035 68.013115 538.810852 68.049385 385.395996 69.069786 8561.958008 73.06353 360.470123 75.023361 66.637703 77.038498 2617.101807 79.054085 3505.861816 79.063744 37.778114 80.050049 76.515266 83.061501 50.992722 84.080757 400.842468 85.039665 1855.577026 86.071373 576.508911 86.095665 319.763794 91.053871 67.661789 93.033699 510.889069 94.065918 459.856171 95.048737 4074.737061 96.080696 7406.289551 97.065826 574.479919 103.017609 423.385803 105.043861 88.775047 110.06044 99.685059 111.04306 173.268311 111.091644 312.602203 112.075623 323.535034 114.091461 4714.649902 114.1073 20.180107 121.028244 7193.737305 121.03968 272.349884 122.060371 195.470444 123.082634 174.442947 135.081512 136.504623 139.039291 1829.881836 139.086578 803.27948 156.113052 582.395203 167.069611 1026.217041 259.107208 335.923187 263.125397 102.91481 280.15509 201.153976 294.145569 2628.890137 322.175812 4996.631836 END IONS BEGIN IONS TITLE=CCMSLIB00016264676 PEPMASS=519.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EPELSIBAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1 INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35) INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264676 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264676 SCANS=735 44.048244 150.157257 69.068687 200.533768 70.029373 134.903564 77.03862 36.403286 79.053635 35.734871 84.043442 141.616669 86.05954 303.533356 86.095863 73.937614 91.054565 315.469635 93.069519 114.659004 96.079796 94.50563 97.064415 290.735809 106.065125 143.113098 108.080872 162.170502 110.058296 28.370888 114.05484 228.412354 117.057755 103.516273 117.067238 57.678974 118.065285 4557.936035 118.081093 66.9412 120.080627 3220.552979 120.0923 57.073338 121.079369 111.722679 121.088791 3748.186768 121.099113 109.243431 129.069092 176.352539 133.074524 269.298981 134.06073 106.69413 134.096848 289.618805 135.091278 1495.453613 136.077652 210.619675 136.830399 14.231519 142.063828 98.146683 144.080673 278.405426 146.059692 3324.056152 146.075577 37.359814 146.083603 193.964798 146.096466 457.656586 146.840607 11.1087 147.090271 542.941833 148.07579 3396.622803 149.107086 119.490486 156.07785 27.755674 158.09671 65.745041 159.091187 194.657043 160.061996 218.477646 160.0755 83.186287 160.112778 234.703049 162.089386 77.451714 162.126587 59.137966 163.088272 495.523804 174.092804 100.850212 175.121841 82.045303 185.108032 42.484272 186.127625 90.802032 187.085587 54.77454 189.1026 195.289505 203.118057 41.274834 203.1548 4079.070557 203.165939 56.800179 203.902725 25.149572 204.126495 144.04689 205.098923 33.186806 205.120575 157.122986 205.133728 9834.807617 205.145889 189.489273 211.146973 133.139191 215.119843 173.125549 215.153534 114.999458 218.104355 74.099236 218.110367 42.901756 231.102692 30.403111 231.145996 184.811874 233.115875 257.15329 233.128952 9968.969727 233.148621 24.293579 241.137039 46.333771 243.149658 87.077217 259.141174 162.939407 260.175049 129.936691 263.155029 731.747192 272.176239 223.313141 275.156494 91.818115 289.181244 29.584339 292.179688 73.695351 348.171234 80.123573 360.240936 47.292671 371.199738 12.588721 376.238434 4200.279785 376.25351 19.483715 377.2565 57.596939 377.833984 16.707207 388.239716 2451.888428 404.232147 1149.9646 404.236664 422.444244 432.219757 23.921989 432.228607 1436.99353 519.277588 26.788927 519.296997 2238.805176 519.322144 73.241096 520.283936 48.884224 END IONS BEGIN IONS TITLE=CCMSLIB00016264678 PEPMASS=335.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=49830-89-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(CC(F)(F)F)c(=O)nc2-c1ccccc1 INCHI=InChI=1S/C17H13F3N2O2/c1-24-12-7-8-14-13(9-12)15(11-5-3-2-4-6-11)21-16(23)22(14)10-17(18,19)20/h2-9H,10H2,1H3 INCHIAUX=MZGQIBQVSJDWHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264678 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264678 SCANS=737 51.021645 31.900782 56.46888 32.975132 77.037964 635.598938 77.042755 35.540928 79.05468 46.908428 101.948936 124.190948 104.049347 191.009964 105.032555 232.895248 114.02829 38.19857 139.05481 55.875145 152.06459 81.114105 153.068268 92.188515 154.06366 69.961403 159.018906 152.64975 159.057327 226.334488 165.056992 75.801895 166.064667 250.023071 167.07312 412.946259 167.084656 85.257271 169.052719 37.242184 174.043274 503.49585 179.964905 86.01194 181.064468 300.428101 181.075989 106.166977 184.056396 61.349648 193.050842 68.750832 194.058594 117.982414 195.061081 28.886566 195.068878 81.682854 196.094894 41.498039 205.029221 41.617325 208.064957 167.019394 208.074646 112.283241 209.074554 329.366638 210.093369 167.157455 220.064468 43.980877 221.070297 420.439728 223.088913 47.744671 223.098389 244.456039 229.058182 123.199448 235.08873 190.506851 236.058746 144.004379 237.06575 212.807495 251.081528 1590.505371 257.051727 127.700798 266.10437 38.690292 272.07785 61.178173 273.059113 24.994184 277.068542 68.390633 277.075928 126.955307 292.081482 1881.562622 292.096283 179.043777 303.073151 935.986023 315.093262 1118.354004 316.092133 127.493416 319.070404 524.167236 334.973755 18.229418 335.079468 88.196693 335.100067 27846.330078 335.121735 101.270424 336.259033 34.31665 336.777374 19.952944 337.104431 42.866055 337.112488 79.645866 337.859985 11.022542 END IONS BEGIN IONS TITLE=CCMSLIB00016264679 PEPMASS=462.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4830119 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1 INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29) INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264679 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264679 SCANS=738 25.310175 11.0 30.499197 20.0 62.980335 123.0 66.214249 11.0 75.889091 11.0 97.062073 80.0 101.038452 88.0 121.023201 114.0 121.045341 516.0 127.077026 110.0 147.039581 110.0 151.073929 81.0 162.115784 20.0 166.050873 110.0 166.146011 85.0 171.042206 875.0 172.3862 51.0 172.503754 13.0 173.096298 77.0 176.04921 13.0 217.431839 99.0 228.336609 131.0 236.723495 11.0 247.132095 61.0 265.315857 12.0 281.332458 112.0 285.114838 58.0 286.455688 11.0 288.490173 11.0 296.097137 40.0 313.757599 58.0 314.02475 34.0 314.049805 57.0 314.116302 18642.505859 314.136078 61.0 314.358826 47.0 314.454102 40.0 314.98288 36.0 314.991241 11.0 315.019135 31.0 315.033081 24.0 315.158539 47.0 315.197571 92.0 315.253326 41.0 315.266815 51.0 315.281219 43.0 315.34259 11.0 315.368011 58.0 315.431824 29.0 315.45694 25.0 315.593628 40.0 315.615967 29.0 315.663391 54.0 315.688507 37.0 315.749908 24.0 315.945312 37.0 316.151917 12.0 316.383759 30.0 316.506683 27.0 316.665985 16.0 316.864441 27.0 316.87561 50.0 317.538574 11.0 357.573151 11.0 377.190094 101.0 381.408203 94.0 461.796844 60.0 461.98587 88.0 462.002747 109.0 462.124298 96.0 462.168671 14383.0 462.194977 165.0 462.75589 11.0 463.229004 62.0 463.485931 15.0 463.52652 45.0 463.631348 28.0 463.891785 11.0 463.96283 102.0 464.250427 34.0 464.426422 34.0 464.930878 25.0 465.320404 11.0 466.578186 36.0 467.362183 12.0 497.354767 11.0 643.240479 11.0 768.144287 70.0 811.277405 63.0 856.254639 11.0 1161.189575 11.0 1164.145386 11.0 1274.019653 11.0 1287.778076 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264680 PEPMASS=440.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4830119 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1 INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29) INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264680 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264680 SCANS=739 56.058105 102.750298 79.053879 1934.504883 81.069893 8354.328125 81.081711 196.446899 83.048927 308.493591 109.066536 15.263887 121.045242 187785.71875 121.058075 6080.635254 122.102867 73.354378 123.024506 4365.95752 129.044647 1755.550903 147.044662 1427.349854 148.055801 33352.230469 149.059677 61561.214844 149.834351 99.902794 150.373886 10.709185 155.086746 444.451355 159.080505 129.252594 176.050308 43980.398438 194.060654 2791.545654 256.128204 10.68085 END IONS BEGIN IONS TITLE=CCMSLIB00016264681 PEPMASS=421.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LG-101506 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O INCHI=InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29) INCHIAUX=BHIBZAZKKARFIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264681 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264681 SCANS=740 57.070004 355.903656 97.063622 68.411194 171.139679 170.918198 END IONS BEGIN IONS TITLE=CCMSLIB00016264682 PEPMASS=384.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nafronyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3 INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264682 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264682 SCANS=741 39.0224 73.085251 41.038147 62.293839 43.0173 230.461426 43.053455 80.573883 43.056892 72.761642 44.049416 1362.123779 45.033173 167.915756 55.017952 154.197876 55.053967 301.591888 57.034142 23.315882 57.069794 210.887711 58.992302 14.160124 64.091721 41.829273 65.038559 73.771843 67.05426 1177.183472 67.058769 38.341274 68.708229 17.790636 69.033501 496.897797 69.069862 199.111786 70.065689 70.911644 71.049072 1589.230591 72.080643 4821.009277 72.086571 137.816711 73.028206 114.16082 78.058731 43.708157 79.05455 54.649216 81.069664 269.579773 83.050201 52.101898 85.064568 2018.445923 87.044189 98.973267 91.054237 58.841251 93.069771 54.738922 95.048943 32.232334 97.0644 736.523926 98.095818 69.344429 99.043205 56.829544 100.048889 18.542225 100.105247 33.432289 100.111923 15852.005859 100.123909 128.406906 100.173424 29.021444 101.059814 56.032066 101.108345 69.53598 115.054001 187.987274 118.123253 171.20694 125.058838 76.316833 126.067688 80.099495 139.077194 19.967848 141.019302 44.703011 141.069702 6838.546875 141.081467 45.095245 141.088181 15.700659 141.171249 18.807358 153.069595 812.627502 155.085251 162.378555 165.070801 1052.65332 167.086273 735.494202 169.086639 28.211018 170.094208 284.462708 177.070389 108.897675 179.086166 1804.461548 181.065384 1888.649414 181.073288 43.504417 181.082092 47.932915 182.074997 49.160805 183.080307 234.745468 183.102615 144.913635 189.064972 13.77002 191.087296 133.489655 193.065735 530.818176 193.079895 37.934582 193.102432 426.33371 194.108521 133.441681 195.080551 718.993408 195.089462 28.467415 202.079422 50.612053 203.086105 133.522827 205.10202 257.666565 206.112198 36.212574 207.078918 235.349884 207.109283 61.655376 207.117462 97.412857 209.134125 70.803986 216.092361 177.037186 219.116379 111.903389 221.098648 98.561989 221.133179 719.036621 225.128708 35.943203 227.103333 64.166908 231.108749 35.939095 231.117554 884.842285 237.0952 28.803162 237.128616 359.901337 249.127487 2840.538818 250.211853 14.164617 267.13739 1258.143188 311.161499 257.490143 311.17746 11.194833 384.253906 340.6633 384.259644 22.510891 END IONS BEGIN IONS TITLE=CCMSLIB00016264683 PEPMASS=374.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=103253-15-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(F)cc2 INCHI=InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26) INCHIAUX=JLPYLHLUHJOPNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264683 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264683 SCANS=742 89.038452 2104.813232 98.999687 692.328003 125.014931 42226.109375 125.029366 222.947601 125.338936 34.630459 125.34597 10.590761 127.011826 7217.536133 127.023781 348.038971 161.061035 169.610977 162.071533 4944.796387 202.102737 540.940796 204.121323 117.636955 230.097672 407.860687 230.109589 63.759296 248.108612 341.88562 286.080292 1694.123047 END IONS BEGIN IONS TITLE=CCMSLIB00016264684 PEPMASS=446.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cerdulatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1 INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25) INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264684 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264684 SCANS=743 56.049744 288.15274 68.013062 90.881073 71.060051 50.938759 82.065392 83.284683 95.02314 109.578613 106.062233 66.228951 109.073692 70.484741 118.065422 54.670757 120.08062 149.512543 130.063522 78.293633 132.082535 131.182053 134.095703 12.057879 145.076889 146.368652 147.065308 46.102287 147.091415 98.147133 160.0858 75.416557 161.108551 202.625671 174.101669 41.630653 175.109756 95.706139 176.117523 149.299713 201.115341 31.251644 211.096558 122.986496 223.095428 72.687439 225.079178 58.304832 226.116638 91.817528 238.119095 45.021515 239.093796 880.4552 239.102249 72.452477 251.094528 58.055164 252.12439 192.130737 254.109146 26.658039 264.125366 53.051117 266.103027 95.212051 266.139008 617.890137 268.11261 156.489731 279.110321 57.073868 280.117462 223.141495 281.126648 2092.952637 292.118103 125.121452 293.149597 86.262138 294.135162 8406.860352 295.097321 19.265068 295.125244 47.349648 297.145477 343.405182 307.168365 92.481194 308.136292 123.156433 308.174255 1673.191162 311.162201 2179.403564 321.136963 59.963074 321.146881 381.128448 325.175659 57.208427 325.182892 49.530773 335.151123 74.973358 335.163605 125.795647 336.169495 10623.361328 336.18924 98.125908 338.484802 22.897701 353.195984 2029.927979 353.208344 70.130051 353.229889 20.586164 361.145081 281.588898 365.208008 46.083786 374.129364 707.967834 386.152069 118.380074 389.139526 222.485214 401.139801 286.67215 401.176392 2250.053711 414.150116 102.259399 429.170807 9235.458008 429.193298 45.626411 446.196991 7841.229492 446.224884 51.951412 448.739258 18.556877 751.274963 25.829552 END IONS BEGIN IONS TITLE=CCMSLIB00016264685 PEPMASS=324.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GE-68 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNCC(O)c1c(CCc2ccccc2)c2ccccc2o1 INCHI=InChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3 INCHIAUX=XPEXCFSBFPOSQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264685 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264685 SCANS=744 39.023785 59.861404 41.038261 851.81604 42.033398 63.378258 43.017448 146.005859 43.054356 844.235718 43.058449 53.896229 44.049587 115.31115 51.022671 79.376099 60.043217 180.847687 65.038681 45.606544 70.064377 106.644386 72.080566 1188.294922 72.089966 20.337255 77.037773 1863.430908 79.053947 1664.906982 79.058617 85.990105 80.048843 132.364441 86.096733 167.764404 91.053642 11051.972656 91.064453 90.613182 95.071724 87.70153 102.090584 123.936203 103.053734 1856.103882 105.03299 3716.29126 105.045181 193.220078 105.069229 5061.408691 105.083313 37.79504 107.050125 201.968704 112.077057 68.176918 115.054085 12353.838867 115.068275 127.741661 115.132088 14.734737 117.069817 556.605896 119.049675 644.170166 120.084145 51.384747 122.096085 159.835175 127.053009 236.580261 128.061798 1555.614258 128.070541 40.570305 129.069534 757.300903 131.048386 1277.286621 131.055084 140.171722 131.086105 172.873428 132.080872 140.044449 141.067657 184.684708 143.049362 487.610382 144.080795 618.709717 145.063934 1211.616943 146.060394 42.787003 153.070572 157.902405 154.064835 85.693054 155.049728 151.704132 155.084518 163.038712 157.064926 142.259811 159.069168 325.030426 159.080582 260.528442 165.06987 549.182007 168.057556 26.886131 169.064804 486.352234 170.095932 51.546471 172.07637 4137.202637 172.105545 35.68475 177.07019 41.266376 178.077896 3384.409912 178.096893 88.947006 179.079208 169.257248 181.063889 81.959869 186.090851 204.341171 186.126572 49.366875 191.086731 127.636482 193.101517 9061.149414 193.120209 43.172161 193.762329 20.33515 194.100479 61.149361 197.096848 50.727673 199.099823 31.095823 201.115234 1643.999268 202.076752 813.917847 203.085709 3117.371826 206.07106 209.453461 214.123611 1201.493164 214.13327 84.758461 215.082245 84.956749 215.138123 81.734314 219.080688 256.490387 219.11554 244.491577 220.91655 70.600601 221.08609 197.345642 221.096344 14574.612305 221.113922 14.987721 221.130096 12.877254 221.146637 54.392323 222.541931 22.970354 222.555466 31.011705 222.593475 30.539743 228.092728 94.925575 229.101105 295.734375 231.078964 213.523102 232.088379 511.830597 235.111252 421.922882 247.111191 1051.807983 249.128723 175.617447 278.191376 167.809158 306.18515 2379.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016264686 PEPMASS=363.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Revaprazan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1 INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26) INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264686 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264686 SCANS=745 42.033638 201.339615 53.026035 67.338341 54.036327 84.004761 56.049133 82.821098 68.049194 1663.982544 68.055908 82.760605 70.065735 160.597565 80.048813 263.434814 81.044624 549.626831 82.0644 469.361053 83.029251 78.150963 91.053719 8522.24707 93.04335 79.324188 95.059738 470.42218 96.080666 24.210709 97.075874 536.061829 103.053543 442.754364 105.069458 580.049866 107.06131 49.52034 109.066147 132.306076 109.075974 6097.469238 109.083237 84.055946 109.089828 35.088818 109.633003 18.002203 109.863205 10.629702 110.039833 350.890839 111.015381 11.914778 111.090675 147.026489 115.054314 964.276062 116.061798 2054.355225 117.070557 212.847137 118.063438 134.172211 119.072716 54.496311 119.084122 284.825134 122.039536 271.105743 122.072945 211.500961 128.060654 169.415848 129.069077 1866.96521 129.077835 62.475967 131.085205 4810.981445 131.097137 224.66893 132.08075 296.244843 134.070557 44.587204 137.050446 367.174683 137.083359 76.244133 147.034943 287.483307 148.055801 238.225388 151.068375 147.686768 156.082382 51.669128 168.077942 77.780632 175.066711 665.278442 180.081345 53.835457 181.088165 40.072613 184.10997 46.115707 186.126114 59.740868 195.104889 43.644363 200.061951 79.143219 201.070099 253.484238 215.083679 94.212349 216.092026 1395.20752 216.110733 44.996971 217.100754 409.174011 227.159103 104.833992 231.103897 57.092415 232.110809 224.987717 233.119873 2119.895752 234.12944 78.697784 243.106293 123.308899 245.119827 10662.003906 246.111298 47.919353 246.130203 172.723801 257.114838 45.579628 257.123016 77.357269 307.144989 67.382233 333.140594 35.789062 334.157196 142.939056 335.162598 17.367273 336.189056 221.549545 346.165955 91.13855 347.166962 109.545227 348.174377 178.663956 362.196289 33.191814 363.124237 51.670158 363.198639 35941.375 363.2211 417.090424 363.706848 15.031279 363.990387 13.790915 364.582001 15.846839 364.680298 19.371868 365.215942 65.978745 365.635803 20.146984 365.688385 12.163478 END IONS BEGIN IONS TITLE=CCMSLIB00016264687 PEPMASS=433.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydrocortisone butyrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3 INCHIAUX=BMCQMVFGOVHVNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264687 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264687 SCANS=746 41.03915 42.790535 43.017307 362.899109 43.054176 224.210739 67.053467 89.860764 69.033646 117.413361 71.04879 147.143814 77.03743 107.300941 79.053894 401.929749 81.069366 293.062195 83.048538 241.476486 89.058975 119.00032 91.053818 633.746033 93.06945 456.31781 95.049004 93.111832 95.084488 232.19429 95.093361 80.912231 97.064804 584.552002 99.04361 54.544945 105.069855 726.454041 107.086967 102.560143 109.064949 544.348877 115.053329 123.6427 117.068382 254.271759 119.085464 628.611023 121.064438 3958.990479 121.104301 122.359596 123.080627 593.076355 128.064026 59.6908 129.070358 209.397095 131.08519 525.700867 133.064041 107.265976 133.101807 125.928474 135.079956 470.650696 135.115494 132.354919 141.069885 326.305298 141.075317 125.622757 143.085815 564.654358 145.101547 632.569153 146.09903 43.307579 147.080185 299.824982 147.117386 583.0 149.097214 112.978279 155.087006 273.022888 157.101303 295.787354 159.116943 187.542755 161.097198 128.895721 161.131622 56.568115 163.112595 195.66748 165.069733 77.080589 168.096054 59.260223 169.102219 155.653564 171.116623 220.980835 173.096649 417.558929 173.133148 216.036423 175.112549 180.212051 177.126785 81.114571 180.114227 43.581573 183.117462 34.817291 184.122864 102.384895 185.095779 268.854553 189.126495 45.904884 195.117218 55.258373 197.098145 67.055077 197.131104 22.480701 207.117554 42.63718 209.133133 204.825928 221.12767 109.741135 223.1129 26.364199 225.128647 210.188431 225.167831 136.743973 227.142456 110.884079 233.131561 136.486511 239.143875 147.310791 241.160065 72.654945 249.165146 164.641022 251.143524 98.630493 253.158676 283.50235 263.181763 55.647045 265.159027 87.051109 267.174133 427.787842 280.178345 46.704109 281.19101 117.364029 285.184052 47.731693 294.159607 49.711308 297.185272 150.260193 309.186584 275.154236 327.19458 209.469803 END IONS BEGIN IONS TITLE=CCMSLIB00016264688 PEPMASS=463.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spiroglumide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 INCHI=InChI=1S/C21H26Cl2N2O4/c22-15-11-14(12-16(23)13-15)19(28)24-17(3-4-18(26)27)20(29)25-9-7-21(8-10-25)5-1-2-6-21/h11-13,17H,1-10H2,(H,24,28)(H,26,27) INCHIAUX=FJCZHMXAGBYXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264688 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264688 SCANS=747 140.147156 162.661346 245.162247 150.696167 323.980713 293.063538 325.978851 130.22345 463.114166 426.652191 END IONS BEGIN IONS TITLE=CCMSLIB00016264689 PEPMASS=441.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spiroglumide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 INCHI=InChI=1S/C21H26Cl2N2O4/c22-15-11-14(12-16(23)13-15)19(28)24-17(3-4-18(26)27)20(29)25-9-7-21(8-10-25)5-1-2-6-21/h11-13,17H,1-10H2,(H,24,28)(H,26,27) INCHIAUX=FJCZHMXAGBYXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264689 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264689 SCANS=748 56.048943 286.132599 67.055359 131.067322 81.069756 307.526764 84.044144 554.713989 95.084587 225.320755 140.143112 10285.647461 140.155411 102.356445 140.335831 32.473236 144.960922 873.013062 146.957687 143.88118 166.124054 236.693024 172.956131 7489.030273 172.966995 286.586609 174.95282 1648.26123 205.17067 2912.216797 206.15686 306.61792 223.183151 224.004059 224.165482 278.803741 224.173019 129.9189 227.99411 104.71492 251.175369 422.738861 252.159363 2328.653809 255.993317 476.24939 395.128967 2865.627686 397.126526 892.237732 END IONS BEGIN IONS TITLE=CCMSLIB00016264690 PEPMASS=314.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arimoclomol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2 INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264690 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264690 SCANS=749 42.034573 590.468384 44.049801 1578.864258 55.054325 920.974854 56.050179 1923.317993 56.054314 138.722855 66.034081 153.775131 69.070007 645.819702 70.065186 4178.69873 72.045891 77.760536 80.049767 126.566048 84.067909 49.159641 84.080742 51406.984375 84.091949 882.24231 84.564018 29.548622 84.656219 22.600893 85.097679 226.641403 92.047409 77.371559 94.065056 246.147888 96.081047 899.786011 98.096344 14693.007812 98.108498 268.27594 104.036575 149.510941 107.071556 129.541321 110.097061 128.660461 121.039742 1713.883301 124.112167 1127.447021 126.128105 121.256889 127.099449 194.409241 128.105881 865.450256 140.106918 197.346832 142.122681 7318.981445 146.04689 96.301865 146.073654 312.183228 156.003952 96.381683 156.102051 80.354134 158.118088 674.811157 163.051605 178.666122 173.011429 241.104538 213.125961 413.43396 229.036652 889.672974 229.04985 87.777962 297.117523 58.583469 297.126373 91.655998 314.127441 2602.449707 END IONS BEGIN IONS TITLE=CCMSLIB00016264691 PEPMASS=295.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=troxipide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC INCHI=InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) INCHIAUX=YSIITVVESCNIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264691 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264691 SCANS=750 39.024109 71.627663 41.038887 280.475006 42.033798 216.379059 43.01852 179.219101 45.034111 302.9935 51.023365 335.224945 53.003529 71.119392 53.038757 3662.736084 53.045364 87.984428 55.016762 244.730652 55.054287 1023.810913 56.049961 3444.067871 56.059795 193.434189 59.012856 196.917358 65.038612 1179.313721 65.046265 45.73418 66.052544 98.010284 67.054024 1075.629272 67.274826 31.470718 68.026474 311.924042 69.03418 313.60083 69.038208 100.956085 69.059349 46.57016 71.048943 506.053986 75.043152 241.110245 77.010918 35.881344 77.038498 9854.991211 77.046982 151.168564 79.054359 4442.759277 79.06646 157.037155 81.03318 10839.807617 81.044151 83.9366 81.06971 1946.447266 82.065964 104.419533 83.048584 208.206314 84.080788 10548.863281 84.091736 250.743835 85.064911 163.002121 91.054405 331.82608 92.026222 1652.772827 92.800232 21.935616 94.004486 145.101257 94.041351 1567.461182 96.056656 4846.224121 99.043808 264.10199 104.02523 230.570068 105.033073 544.505798 105.044304 517.398804 106.041451 873.371155 107.012436 1365.279663 108.056946 1624.011597 109.028084 2601.232178 109.064911 2647.304688 111.042801 130.260178 111.080223 952.745178 113.059799 986.886047 121.027855 2317.600098 122.03595 4533.129883 122.047798 15.717375 124.051537 6200.47168 127.039047 99.489258 133.029175 162.888824 134.035904 1042.754761 137.022797 4923.934082 137.034729 92.791168 137.059311 215.943695 137.792099 39.723145 138.067703 260.669586 139.0383 104.903358 139.074936 6073.556641 149.059021 78.473427 150.032532 141.453796 151.038818 2583.480225 152.046707 10165.108398 152.055603 35.973907 152.061203 59.138176 153.041443 33.101997 154.062378 250.947433 155.065338 100.047646 165.052444 164.430115 167.070221 4973.345703 167.085739 42.455986 169.086411 263.327911 181.047363 87.330704 194.754532 63.178181 195.012238 35.575054 195.050598 113.214897 195.065582 67236.539062 195.082397 826.813232 195.470139 29.561409 195.478729 51.367062 195.669907 19.464005 195.994888 19.981249 196.305191 34.244709 196.412872 11.450932 196.432602 24.553854 197.047318 12.137981 217.111389 50.739937 278.139191 772.932739 295.165161 434.801208 END IONS BEGIN IONS TITLE=CCMSLIB00016264692 PEPMASS=452.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cenisertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)c1 INCHI=InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30) INCHIAUX=KSOVGRCOLZZTPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264692 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264692 SCANS=751 58.065201 524.866272 70.028496 175.433716 70.064751 1693.894531 72.081238 252.397202 97.075653 251.690659 98.086639 62.440605 99.092537 131.988464 131.074341 78.902206 133.086685 296.005798 145.0755 162.536819 284.096191 360.865295 312.125641 166.902237 326.137299 69.76329 354.156677 174.42392 369.183533 9303.429688 386.209961 2032.152466 END IONS BEGIN IONS TITLE=CCMSLIB00016264693 PEPMASS=360.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8520103 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN=C(N)Nc1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1 INCHI=InChI=1S/C18H22ClN5O/c1-12(2)11-21-17(20)22-15-4-3-5-16(10-15)24-18(25)23-14-8-6-13(19)7-9-14/h3-10,12H,11H2,1-2H3,(H3,20,21,22)(H2,23,24,25) INCHIAUX=CYYRMFOTFFNLCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264693 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264693 SCANS=752 21.009758 15.679913 39.022945 144.371658 41.038525 198.671387 43.029659 1222.82666 43.037415 18.159203 57.069916 4344.449219 65.038864 550.564331 74.096565 1141.089355 80.049065 285.023773 82.065353 81.950272 90.033493 887.92865 92.0494 4734.668945 92.057449 90.300888 93.046494 79.466278 93.074089 28.851892 99.091293 214.469269 105.045052 116.566498 107.060509 549.046814 109.075844 4665.95166 110.059692 105.913185 110.073288 196.594131 117.045174 1220.593018 118.028763 397.338623 126.011566 83.933914 128.026001 3812.814941 130.022385 313.970764 132.054398 361.494293 133.040344 213.21521 134.071091 2605.321777 134.084167 36.408207 135.047287 57.495564 135.055344 5669.646973 135.062759 110.406578 146.03511 214.658401 151.097687 209.014084 160.05014 6849.285156 160.064255 76.962898 177.076996 2529.00415 190.135727 44.086872 207.160599 1074.354614 207.167847 137.658295 216.112656 268.694855 233.107727 25.149708 233.139481 18323.099609 233.157776 117.038254 233.785309 30.575697 234.421234 15.169868 235.185043 14.722817 262.074249 339.252747 287.052826 45.882042 287.069122 2589.101074 304.097961 189.536804 343.144775 53.913715 360.159058 1858.485107 END IONS BEGIN IONS TITLE=CCMSLIB00016264694 PEPMASS=390.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9316528 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(CNCC(C)C)COc1c(C(=O)CCc2ccccc2)scc1C INCHI=InChI=1S/C22H31NO3S/c1-16(2)12-23-13-19(25-4)14-26-21-17(3)15-27-22(21)20(24)11-10-18-8-6-5-7-9-18/h5-9,15-16,19,23H,10-14H2,1-4H3 INCHIAUX=GDXHUQOLWNEHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264694 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264694 SCANS=753 37.320679 32.372784 39.023602 134.842041 41.039497 529.504517 42.03447 88.786774 43.054661 46.002487 44.050392 211.03299 45.033222 189.924591 55.054855 336.022766 56.049629 7922.341309 56.05978 53.892826 57.07 7428.585449 57.07637 113.077614 58.065689 116.469536 65.03949 75.149979 67.053841 67.676941 70.065071 1116.003906 71.048111 54.627304 72.044922 141.792007 72.080872 239.560776 77.0382 185.953751 79.054138 439.596222 84.080872 51.681728 86.060341 178.473038 86.096558 7374.883301 86.109184 43.905174 86.682426 19.668617 88.075768 902.119141 91.054337 7871.463379 91.062248 81.27803 91.068283 168.401672 95.08712 37.867851 98.096786 37.507122 99.026131 69.767532 100.113068 53.620975 103.054283 315.524231 105.069855 11921.013672 105.083076 140.522995 112.074966 11.359954 112.111916 4857.532227 114.127708 644.510498 115.054604 104.619293 117.069778 86.012207 125.041588 327.545837 127.019585 97.298317 128.108093 192.943237 129.071182 130.957428 140.109222 97.896561 140.997818 60.449608 142.123627 145.790588 144.078491 43.26823 144.138046 13603.550781 144.150162 151.860352 145.156738 20.372595 151.01947 68.045425 153.036041 338.448059 169.032623 36.37043 181.034546 126.387566 220.132996 198.131882 226.125153 62.821468 229.068405 51.240341 258.152313 1289.447754 259.163452 21.579575 276.195465 1753.407227 285.09436 2037.488525 286.100861 53.766243 286.108948 35.540154 287.0867 20.151117 358.18396 206.461609 390.210449 1912.504639 END IONS BEGIN IONS TITLE=CCMSLIB00016264695 PEPMASS=607.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TMC647055 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14 INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264695 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264695 SCANS=754 55.055012 112.023796 56.049938 26.726656 58.065289 602.027466 70.065331 141.05899 72.080917 74.940376 80.948021 45.936337 83.084717 122.17923 86.059258 104.957581 99.067886 39.332928 100.0756 5762.358398 100.087463 37.185692 106.06559 32.920071 110.058182 53.704662 112.07589 124.860649 112.098999 63.244106 130.109695 204.398911 130.120636 12.787907 248.10318 44.404705 248.112183 81.427521 253.123749 39.929527 259.086517 28.797243 259.100555 101.047951 260.107178 258.097961 262.085327 177.547592 288.100159 422.268921 301.132019 37.292053 302.115997 63.837322 315.147064 37.23843 316.096558 661.243591 316.168488 120.457199 327.111633 44.034737 341.121735 63.725342 342.182892 147.168335 342.188446 165.921661 344.162781 235.287369 345.159637 802.459473 345.173492 68.139282 346.156738 99.948395 346.171722 39.599621 370.178772 1090.458862 371.143341 75.095299 373.154663 2297.928711 387.171844 70.160141 395.172882 35.945255 398.175873 1875.430664 401.218536 48.726913 413.186371 48.489613 413.202148 46.504917 414.187714 120.758293 415.164154 39.930538 417.205994 163.245377 418.206238 93.309372 427.238281 4117.798828 427.256073 71.529785 428.261688 26.641607 429.265411 14.604898 444.179443 44.931271 444.191711 195.159454 445.18457 56.539242 446.207794 4759.215332 447.576904 11.321449 448.201355 54.330894 452.233948 3190.309326 453.218842 71.522476 454.226501 42.257729 455.23288 10954.791992 455.259796 85.706848 455.280243 22.950798 456.259338 31.256321 456.271851 27.143265 456.417023 14.599168 457.193573 29.436535 457.255798 40.259193 457.270447 44.174461 469.209747 93.752197 469.248932 172.073486 470.245392 772.413147 471.227478 761.313965 497.242767 102.578522 498.279388 18.56254 499.279755 59.006981 500.290924 259.658905 510.272186 188.973648 526.270996 188.579239 527.300842 466.007904 528.178162 22.440924 528.285583 21633.628906 528.3125 244.152695 529.232605 17.49053 529.722778 11.084334 529.879944 16.297102 530.143555 13.730325 531.566589 16.693548 532.185608 46.549416 577.87323 30.370258 607.259338 434.937134 END IONS BEGIN IONS TITLE=CCMSLIB00016264696 PEPMASS=423.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-488043 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1 INCHI=InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3 INCHIAUX=DBPMWRYLTBNCCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264696 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264696 SCANS=756 51.023869 43.978008 77.038681 3011.497314 77.047844 105.000519 80.050331 141.924698 94.030205 74.321342 94.066086 123.228271 95.049316 90.169846 105.020561 93.947792 105.033699 15052.796875 105.046234 319.062714 105.053818 45.576164 117.044548 128.466919 118.028221 126.732376 119.023338 31.10416 119.060394 220.684372 120.044739 143.849197 121.076111 74.580772 129.045853 117.158386 131.06076 94.128494 134.047241 1248.268677 143.02153 63.635567 144.032578 59.439487 145.039001 505.558624 147.053604 358.875763 148.001312 134.281967 148.038864 109.016899 149.073471 36.33873 150.056259 48.574574 159.013977 54.445824 162.042435 1318.327515 173.035446 578.829285 174.091217 72.567406 175.013077 1965.840454 175.050278 404.077576 177.065399 502.658752 180.053223 112.087738 190.037231 7358.445801 190.054672 119.673668 190.065109 97.274803 191.035141 118.365562 191.118057 60.908867 191.21286 21.98801 191.261383 21.46381 192.049911 119.550926 193.025208 129.035782 205.06105 42625.222656 205.078354 271.954681 206.262375 36.83271 206.667984 10.998596 207.061676 91.386024 208.04689 438.066803 217.096115 134.328278 END IONS BEGIN IONS TITLE=CCMSLIB00016264698 PEPMASS=458.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bentamapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264698 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264698 SCANS=758 42.034344 48.574104 56.049198 114.593948 58.06654 40.2845 69.056435 27.985115 70.064835 50.696949 71.036865 46.731152 71.073318 221.455765 78.046394 169.669601 86.059883 50.843567 91.054352 820.5979 93.071823 13.217052 98.060982 569.671753 103.054642 325.201416 104.062073 1955.609253 104.068108 66.902939 104.074959 52.491501 105.069786 1140.494507 107.084839 17.969542 115.054977 31.015362 117.057381 82.671196 117.070412 382.168274 117.077423 44.195545 118.06517 209.996887 119.073616 81.148682 119.08577 298.730652 127.056877 27.094009 129.069244 87.158737 131.072784 95.458992 131.086075 107.155258 132.081635 357.228851 143.073608 45.516659 143.084213 34.299335 144.081741 351.127228 145.100266 15.148796 146.096527 186.85379 148.077057 53.282001 158.097443 27.331949 160.110977 125.059555 162.088898 52.98156 188.09903 13.515462 190.123016 2161.870117 198.075119 21.261505 226.043121 32.535751 243.095947 22.434311 252.024307 54.044792 252.046509 76.037376 267.031982 56.882164 269.046783 28.302639 269.053894 24.178085 277.081726 54.790268 371.096924 1265.59729 372.082336 23.265289 END IONS BEGIN IONS TITLE=CCMSLIB00016264699 PEPMASS=373.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB1317 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC=CCCOc2cccc(c2)-c2nc(ncc2)Nc2cccc(c2)C1 INCHI=InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26) INCHIAUX=VXBAJLGYBMTJCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264699 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264699 SCANS=759 39.023369 85.160919 41.039345 31.08157 44.049896 446.097656 65.038666 130.623917 67.054367 483.267822 68.049911 436.956909 69.070137 61.876312 70.064949 257.781555 70.072296 48.378521 77.038536 75.397804 79.053833 472.587524 80.050018 230.486023 81.05687 385.367676 91.054008 587.639404 94.064644 395.652588 96.080986 1899.263306 103.055038 206.075912 106.066101 231.922302 115.053635 383.852875 116.048538 97.008644 117.059669 66.646187 117.069191 53.554661 118.065308 314.264709 118.071243 86.928314 119.048759 169.294769 119.059143 67.342735 128.051758 182.678528 129.045349 100.309921 129.069839 278.021179 130.065613 813.787415 131.050217 205.808167 131.060822 276.828522 131.083984 70.600189 132.081177 126.555801 133.075516 79.398384 142.051727 28.23341 142.065811 177.545609 143.05722 46.191799 144.078857 75.703735 145.075821 309.597595 146.059906 356.102295 155.059052 107.474487 155.083054 83.946587 157.062958 199.900101 157.077408 77.032875 157.097733 41.866592 159.078964 120.474487 159.091248 176.044601 168.077377 57.263241 169.063217 33.437866 170.072037 127.133919 170.082855 30.258284 171.05629 105.591949 173.07048 26.559057 181.075989 12.416684 182.070496 44.192951 184.074539 171.937759 184.087982 79.187675 185.09613 57.917988 188.081894 82.775749 195.080658 68.667747 197.099594 130.399002 199.087082 74.130508 200.087631 46.473999 201.101517 78.872841 209.077103 40.428886 210.076813 115.688759 210.088837 80.077972 212.108826 121.90921 235.086639 49.813999 247.110168 52.981342 260.11792 134.930389 262.098541 32.742233 262.134064 250.38356 264.104462 33.266525 264.117401 84.139595 271.112091 40.093586 272.120758 43.68325 274.099609 19.660378 275.103516 273.102783 276.113159 3112.866211 278.128693 5984.523438 280.160156 47.985386 286.133453 79.274437 288.111847 221.246964 288.117828 86.361984 290.128357 1356.513794 290.140961 49.523766 292.149353 76.271187 298.131622 41.376167 299.118378 59.631405 300.112976 246.831375 301.112579 145.805267 301.121613 315.731354 301.136536 67.173653 304.142181 63.796028 305.135681 186.302979 305.145233 50.099895 313.120178 428.451294 313.134552 57.10461 313.157257 67.236687 314.12854 1691.217896 315.145691 142.313538 316.143646 865.442139 316.18634 40.649303 319.14917 83.037048 325.140778 61.990704 326.129395 67.678375 327.139404 31.389341 327.158173 16.220697 330.160309 996.174744 340.147766 56.659519 341.152557 123.833588 342.144745 99.070984 342.16037 15855.949219 342.181824 163.938095 343.30954 20.590729 343.657684 32.849682 343.875946 33.324623 344.152863 41.981995 344.161346 78.942238 344.201843 41.66003 346.189423 156.594604 356.176086 98.917892 373.202026 3084.746582 373.228455 42.289509 END IONS BEGIN IONS TITLE=CCMSLIB00016264700 PEPMASS=422.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-51204 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2 INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28) INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264700 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264700 SCANS=760 146.037323 121.610931 343.070282 59.811317 363.080933 33.608562 376.087006 278.714752 END IONS BEGIN IONS TITLE=CCMSLIB00016264701 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-51204 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2 INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28) INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264701 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264701 SCANS=761 38.015369 49.236126 39.023224 192.050797 41.039051 557.907227 55.017628 340.062195 59.036865 43.713093 59.049076 5054.812012 175.068222 58.457355 177.045609 128.472534 205.07666 258.067688 219.094543 45.135201 231.047745 20.886595 231.055817 1492.40686 231.063141 86.792412 232.979263 16.642698 233.111649 41.150303 259.086548 317.492249 261.066315 939.307373 289.09787 5904.118652 289.110107 105.795372 290.090179 14.899545 END IONS BEGIN IONS TITLE=CCMSLIB00016264702 PEPMASS=398.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162468 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)C(O)C1 INCHI=InChI=1S/C19H28ClN3O4/c1-26-7-2-5-23-6-3-12(16(24)11-23)10-22-19(25)14-9-15(20)17(21)13-4-8-27-18(13)14/h9,12,16,24H,2-8,10-11,21H2,1H3,(H,22,25) INCHIAUX=IILJHWIWBVFCOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264702 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264702 SCANS=762 44.055855 829.497742 45.039917 588.292358 45.374714 10.742879 55.058331 112.828339 67.057434 2081.40625 68.052498 258.2901 73.067215 483.748138 77.04081 588.232361 79.056313 208.970016 80.05262 76.771362 82.06752 453.973022 94.06636 525.173401 95.074402 753.84259 98.097733 266.203156 104.050232 1337.93335 108.081497 850.437805 110.096893 8996.529297 110.110077 115.7976 110.11554 168.261627 113.016365 873.306824 114.092438 256.775879 122.999535 441.291626 125.107498 100.943031 127.121933 143.911545 132.044464 1505.578979 133.052429 4122.943848 136.111511 613.75415 140.026047 1322.465576 153.101959 183.117691 154.008163 97.769112 168.020599 713.988037 168.138214 8601.033203 185.165161 1841.319336 186.14859 5915.106934 195.98082 119.173164 196.00058 160.288605 196.015884 110415.3125 196.033051 1524.81189 196.118561 72.800598 196.208267 43.429535 196.769653 46.257122 196.818054 40.571213 196.947723 31.99925 197.203964 47.657421 197.980972 37.000751 198.012802 14812.779297 198.339142 27.056971 203.175598 294.598206 279.089478 914.4953 291.087128 129.255615 322.131561 1138.515747 324.129456 229.149185 366.156708 221.003754 380.173126 7341.873535 398.184021 7702.503906 400.889069 18.914543 END IONS BEGIN IONS TITLE=CCMSLIB00016264703 PEPMASS=396.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=72135-20-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1c(N)cc(OC)c(C(=O)NCC2CCCN2CC2CC2)c1 INCHI=InChI=1S/C19H29N3O4S/c1-3-27(24,25)18-9-15(17(26-2)10-16(18)20)19(23)21-11-14-5-4-8-22(14)12-13-6-7-13/h9-10,13-14H,3-8,11-12,20H2,1-2H3,(H,21,23) INCHIAUX=LHGHUKINGVHMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264703 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264703 SCANS=763 53.043377 245.909943 55.058804 5830.62207 56.053963 1656.677124 57.077572 122.727486 61.622623 108.71209 63.556438 10.712086 67.057381 356.548828 68.052696 90.729805 70.068848 251.171692 81.058983 131.650497 82.070259 100.013077 84.082932 11815.200195 84.096115 105.778473 96.082191 376.551147 106.066994 229.056946 108.044685 287.46109 110.006142 247.188568 110.097214 1885.606201 119.99147 165.013077 122.03627 472.130768 124.112068 525.197021 127.087502 590.045349 132.012177 88.454971 136.111435 150.876816 138.127884 12571.229492 138.141418 277.353302 138.671356 13.560431 147.033249 1608.93689 149.046738 6687.202637 149.055145 222.200165 149.063843 156.026154 150.001816 134.542709 153.139938 132.398026 155.153976 1143.92041 163.027008 107.303314 163.064529 72.789078 168.011246 1774.86731 177.995468 459.803619 178.003693 76.53196 181.134018 310.226501 196.006561 11290.797852 196.020325 254.812912 214.016556 2943.597168 242.048889 67817.125 242.067307 592.631897 242.5 62.013077 242.509781 122.889893 242.794998 21.804472 242.822952 36.408775 242.951645 43.802151 242.985916 21.804472 243.038651 89.191101 243.172012 22.287914 243.691528 44.650494 244.043518 1387.794434 259.075073 589.383484 296.096588 433.173553 324.135162 260.256805 325.123627 660.340637 342.149109 3141.461426 343.133484 83.969208 344.144043 108.290237 350.150208 92.984604 396.19577 9647.905273 END IONS BEGIN IONS TITLE=CCMSLIB00016264704 PEPMASS=408.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIDISOMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C INCHI=InChI=1S/C22H34ClN3O2/c1-17(2)26(18(3)27)16-12-22(21(24)28,19-9-5-6-10-20(19)23)11-15-25-13-7-4-8-14-25/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,24,28) INCHIAUX=GTEPPJFJSNSNIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264704 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264704 SCANS=764 43.023594 193.922852 43.060078 105.006027 60.04821 52.38166 67.058083 203.893127 70.068054 116.003792 72.083092 1593.229248 72.090279 97.064438 86.061752 8145.825195 86.072647 339.120636 86.098549 439.868561 98.097771 1590.485962 102.091614 160.610962 114.090714 262.326935 116.062164 284.050842 125.015884 1360.629761 128.063568 260.369568 128.107147 7492.314453 128.192398 12.983 129.069885 1398.878174 129.702271 31.757797 130.066483 257.615723 137.015594 437.50766 139.01207 96.693855 139.031631 521.013367 142.077103 379.25705 143.074295 101.344269 143.085846 2059.790527 144.093445 3520.602051 151.031479 2067.314453 153.028412 159.170105 159.082565 30.866159 165.045944 28.320755 165.050461 331.526825 166.042603 228.714462 167.074707 77.179016 169.08754 62.600643 178.043732 163.934387 179.061722 4595.420898 179.075668 100.450027 181.058655 569.911865 181.837875 51.541008 194.071625 208.767426 195.045563 104.814873 196.07074 69.534477 222.067749 5745.385254 224.065247 1411.283203 246.10379 249.587006 263.131409 107.721901 264.078918 268.543121 264.115021 11925.398438 264.137115 75.565933 266.124298 155.30835 281.103729 116.561005 281.139893 1595.942139 282.151825 116.394135 283.138397 357.760529 307.153931 241.058975 323.152252 22096.652344 323.17392 255.573074 324.355408 45.069916 325.126556 15.689668 349.205505 402.164032 349.217957 58.488335 391.214386 236.502014 408.241058 2850.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016264705 PEPMASS=455.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Siramesine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1 INCHI=InChI=1S/C30H31FN2O/c31-25-12-14-26(15-13-25)33-21-23(27-9-2-4-11-29(27)33)7-5-6-18-32-19-16-30(17-20-32)28-10-3-1-8-24(28)22-34-30/h1-4,8-15,21H,5-7,16-20,22H2 INCHIAUX=XWAONOGAGZNUSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264705 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264705 SCANS=765 54.038288 70.53933 81.059891 69.141479 84.085091 87.93412 91.055962 659.556152 95.074226 184.569092 96.08197 4297.569824 96.090149 105.16552 97.065559 114.686157 455.245575 103.845871 END IONS BEGIN IONS TITLE=CCMSLIB00016264706 PEPMASS=623.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL26788413 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1 INCHI=InChI=1S/C31H31ClN4O6S/c1-33-19-20-6-13-28(41-3)25(17-20)31(35-15-4-5-27(35)29-34-14-16-42-29)24-18-21(32)7-12-26(24)36(30(31)37)43(38,39)23-10-8-22(40-2)9-11-23/h6-14,16-18,27,33H,4-5,15,19H2,1-3H3 INCHIAUX=CCDGXHHJZYGCCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264706 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264706 SCANS=766 42.040638 343.036438 42.04525 46.644619 44.05645 370.893158 55.022446 37.58699 77.040894 4359.436035 77.047836 71.414101 79.056725 793.213623 91.056328 76.823425 92.027145 1218.704346 93.03688 46.896793 95.050629 400.878662 105.045631 134.640045 106.04232 305.09726 107.049942 8246.675781 107.061951 69.570442 121.065048 285.646606 123.044502 7751.896973 123.051216 51.803181 123.058258 75.777969 124.042908 42.341503 125.048775 65.807098 125.060173 1563.491333 125.071198 75.674751 134.036652 162.810043 135.055527 7250.22998 135.067154 128.203415 135.071259 42.439678 136.075806 100.616295 137.070724 63.856956 148.0746 48.761494 151.019012 97.645889 155.016739 248.118149 159.044296 61.220188 166.003647 37.254253 171.011078 13475.230469 171.020859 79.859077 171.031525 47.802864 173.007431 566.306824 179.014389 125.11377 191.073364 39.061134 192.0802 41.9744 220.07663 53.550385 221.073868 43.039211 221.084991 287.273132 226.040604 97.476761 227.052383 149.101227 240.057938 36.016296 241.063736 49.460464 242.036377 139.823502 243.049988 58.295536 244.053116 38.276367 245.060516 179.911667 247.057541 54.319492 250.085373 58.126984 251.093063 48.512741 251.115463 59.161663 254.035568 429.793762 255.044464 936.528076 256.034821 180.577652 256.052185 3364.32251 257.042908 120.206383 258.04953 1014.80658 258.060883 108.185905 266.036774 126.796638 268.015686 149.205444 268.032654 72.999825 268.045502 50.317162 268.054413 115.571777 270.03183 154.438858 270.046234 57.173538 282.034088 76.793472 283.03949 8325.539062 283.051025 45.170727 284.025055 42.861191 284.059845 56.605103 284.071106 42.110817 285.036621 2729.595215 285.077728 330.606506 285.087189 37.351887 286.053955 138.244202 286.060211 669.01123 286.07074 43.342583 286.086517 839.564636 287.051117 1127.422485 287.059875 63.176121 287.074646 196.756866 288.084595 220.626144 297.078522 977.575745 297.085205 64.448006 299.077515 374.033844 313.074493 288.879669 314.064362 51.921638 314.082031 698.419861 315.070221 57.797634 315.088531 82.283493 316.079163 134.537292 334.100342 56.071545 338.079285 38.00087 352.063568 36.140881 362.092712 45.970528 362.098785 84.639885 362.109619 47.050529 364.103851 39.085896 374.079742 53.127441 377.101898 58.76078 379.087708 119.848221 379.099365 43.423645 388.080536 81.447746 390.088928 219.84729 390.097443 102.177597 391.084045 47.374344 392.090912 95.148994 392.118896 49.89526 393.089081 93.255692 393.123047 85.443367 394.103912 104.696075 404.090668 55.42474 404.115692 71.910484 405.106201 37.114536 406.093964 38.558949 414.052612 123.914238 420.109589 79.178131 420.120728 44.906956 421.112823 96.855766 421.120667 124.568886 423.114105 39.016022 423.119873 113.788002 424.038208 51.740391 426.057587 172.646805 442.046173 61.238842 453.069519 40.390923 454.051147 7640.535645 454.066132 36.308323 454.075256 60.670132 456.048462 3078.835205 456.066101 4022.193115 457.062317 195.159515 457.100616 44.594749 458.041626 58.802563 458.064178 1824.108643 485.088928 124.954269 485.095917 200.01033 485.100861 54.479935 487.091156 58.024113 564.132263 37.907417 564.138855 161.431839 592.113281 48.103783 592.129272 141.840988 592.13446 163.406036 594.130188 154.445526 END IONS BEGIN IONS TITLE=CCMSLIB00016264707 PEPMASS=372.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DARODIPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12 INCHI=InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3 INCHIAUX=QERUYFVNIOLCHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264707 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264707 SCANS=767 43.023758 478.996216 77.041794 540.577881 79.056831 605.227417 95.050354 93.170647 108.044746 122.866043 116.048431 165.091736 122.060852 90.423851 134.061523 402.075134 136.039993 254.653168 140.049347 506.447571 141.04213 61.405502 147.017853 185.390793 152.063202 300.379425 153.072815 74.755966 154.065277 972.996826 155.074402 121.950493 165.057159 219.970581 167.059769 419.910736 167.071655 353.983765 169.058121 108.055038 171.054337 688.447937 176.030914 96.198166 178.087341 332.998108 179.060883 363.727234 180.104919 143.055038 181.075516 833.115417 183.066895 903.572388 183.092209 156.933899 191.059967 428.950287 193.062027 487.411438 193.077301 505.17804 196.059616 281.917358 196.100143 304.213165 197.034317 80.133957 205.073807 70.875221 206.06604 278.132385 207.055023 186.210983 208.076691 116.634567 208.086456 1832.613037 209.047272 709.247131 210.066147 224.423843 221.071106 358.36145 222.078934 2531.33252 225.064819 72.244034 225.100937 206.302704 227.088165 59.713745 235.072357 737.937622 237.066238 255.269302 239.045059 288.080658 241.090836 70.54863 250.07309 6545.662109 250.200851 11.188993 254.095215 722.702515 263.069061 1015.445862 268.120728 576.93927 270.085388 83.801834 280.072266 6558.144043 295.099365 214.665985 295.107971 532.073242 326.113525 2537.51123 END IONS BEGIN IONS TITLE=CCMSLIB00016264708 PEPMASS=461.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TECARFARIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3 INCHIAUX=QFLNTQDOVCLQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264708 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264708 SCANS=768 51.028454 173.848221 55.021973 88.53466 77.021736 149.656784 77.041145 2231.554199 79.056633 4963.34082 91.055801 503.422546 95.050751 374.511658 95.087273 97.663353 103.055565 796.514771 105.034058 372.171661 105.044716 66.603973 107.049767 14985.19043 118.042007 210.412537 120.02227 205.722809 121.028801 5503.491211 121.040131 277.57431 131.048798 219.72702 135.043915 385.650208 145.009003 119.947189 147.044296 390.458771 175.038528 31375.597656 175.053665 56.51815 175.885925 34.178219 176.215363 46.036301 179.084518 113.712875 205.064575 102.785477 223.07399 500.656921 251.069351 399.214844 267.042297 62.227741 279.065155 8104.983887 279.085114 78.894386 288.04953 96.339928 299.050323 402.829803 461.082062 4862.433105 END IONS BEGIN IONS TITLE=CCMSLIB00016264709 PEPMASS=437.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-05241328 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(-c2cc(Cl)c(OCC(C)C)nc2)c2c1cc(C(=O)NS(C)(=O)=O)cc2 INCHI=InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-16(20)8-14(9-21-19)24-17-6-5-13(7-15(17)12(3)22-24)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25) INCHIAUX=RVTSXVZXEGFIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264709 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264709 SCANS=769 36.004566 31.763678 41.046497 268.227905 41.055416 36.760704 57.074162 835.002014 60.987648 108.839645 77.039093 67.584732 78.987274 461.636932 87.996689 3102.089355 88.816193 19.496653 89.992615 493.92569 99.995613 115.806709 104.050629 65.743652 115.990097 1177.858032 116.049789 148.447067 117.988274 69.00901 127.990257 116.345085 130.005554 141.624222 130.06488 100.627197 133.077484 114.675339 144.067917 105.903961 145.075409 401.702423 154.049835 71.720512 156.068253 167.259323 158.070251 87.399788 159.055328 138.370483 170.070633 603.132385 170.078583 46.499668 181.061935 107.335464 184.063324 129.002792 188.082367 377.860809 189.066299 687.203796 194.071518 124.407043 201.021271 74.339966 204.054047 112.152969 208.061417 69.019112 219.030518 163.46669 221.082153 382.35498 224.082413 52.914108 239.092209 267.567719 240.078033 222.183594 241.016098 55.349545 241.037186 43.015965 242.033081 66.839111 242.047745 126.73642 242.062164 63.564003 243.134262 11.192199 245.011566 408.039398 245.02713 55.178947 249.076096 230.00058 256.026764 39.602264 258.042999 493.095337 259.02829 74.935936 259.050201 904.215088 261.040466 62.436901 261.046844 197.71637 266.062317 778.969727 267.086853 239.690872 268.022919 165.229065 268.03125 70.612366 268.070587 402.522614 269.010101 177.456345 270.026855 64.583725 276.059235 60.825249 284.044708 165.321915 285.054077 4437.699219 285.065399 172.095383 285.079498 39.616039 286.037476 1875.454712 287.037231 166.788788 303.064423 7099.949707 303.089172 77.268768 304.048615 5576.425781 304.401184 14.753094 306.045197 719.779175 317.070923 393.399384 318.057465 55.789219 326.037445 71.518478 336.021637 185.184937 338.036621 142.96077 341.115082 112.467041 342.09906 82.795998 345.063324 111.784973 352.015717 154.085541 353.05014 59.670746 359.12851 114.359825 360.107788 179.020828 364.015686 224.508331 381.041901 10430.816406 382.486664 29.660385 385.443207 23.185728 437.105621 224.983627 END IONS BEGIN IONS TITLE=CCMSLIB00016264710 PEPMASS=294.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gyki-52466 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3 INCHI=InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3 INCHIAUX=LFBZZHVSGAHQPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264710 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264710 SCANS=770 42.040585 187.688385 51.028133 234.459824 63.025974 22.378401 65.042343 276.216736 75.025406 400.914307 76.020905 48.700111 77.040955 2904.209961 77.049423 86.392723 79.056473 97.106476 80.051376 288.340637 80.058594 82.889587 89.039307 126.141373 91.056023 273.845886 92.050804 562.540405 93.058861 1129.369019 93.064049 35.654449 95.051949 91.533211 102.034996 1619.969604 102.043228 31.324301 102.050179 32.04084 103.055603 308.408813 104.012474 34.886066 104.050644 1867.751099 105.033653 88.015717 105.046295 86.60392 105.058296 185.705856 105.06694 40.441784 107.061401 651.809509 108.076569 58.581856 115.055511 119.117523 116.050407 227.919693 117.046753 53.661335 118.028481 115.310089 118.065865 1131.514893 118.073669 41.235413 119.04834 23.36857 119.060921 932.066895 119.075264 104.862617 128.049683 482.477509 129.789093 63.147949 130.029266 1291.603638 130.039047 179.845581 130.06514 113.747513 132.046066 105.701218 134.037354 82.598915 140.047852 23.620491 141.069717 164.75824 143.060577 343.657257 143.073151 50.153496 144.044601 75.267052 144.074997 76.863464 146.060455 694.959351 151.053528 156.246689 155.060028 67.521866 155.074905 54.953911 156.04393 153.428497 159.033508 53.549847 160.039169 10629.902344 160.048248 58.271301 160.052719 67.658028 160.058685 41.314533 161.058472 43.038624 167.07222 188.541855 168.079895 244.28035 171.055984 348.220856 173.061203 47.726055 174.05455 177.78537 174.078262 46.239811 176.048141 34.647808 176.065582 69.926666 176.07077 282.182404 178.066681 163.282394 180.080276 173.046371 181.062897 59.820518 181.075195 61.223061 182.067154 42.031513 182.082733 47.959965 184.038834 36.558887 186.051285 24.283253 188.070816 28.529345 189.069382 40.44994 192.069 25.259098 192.080566 139.813919 194.083527 106.61731 194.096313 159.476822 195.091599 796.315369 196.076172 44.292198 197.10791 142.830658 200.071411 50.208523 201.066177 291.126984 202.066635 106.988251 206.097763 39.725273 207.074097 24.379026 207.104553 50.407303 209.059052 103.054024 209.105011 40.90517 218.083054 42.606331 219.092422 575.96051 220.089615 78.640526 222.090637 128.984558 222.109238 71.4394 224.068298 55.874996 225.077133 39.603123 226.087646 21.185976 234.081345 56.31525 234.089371 56.38559 235.079636 42.889576 235.100555 109.063477 236.068665 193.211792 236.118698 1318.477661 237.078827 422.41687 237.098312 26.323484 237.116684 22.29895 238.137344 124.889954 247.086777 377.549683 247.111313 49.869091 248.094727 171.947784 248.118362 31.698378 249.101288 283.830627 250.087555 237.813522 252.088974 439.743591 252.099976 22.87237 252.108276 55.568966 253.097214 6260.358887 253.11293 88.950081 260.073669 37.753952 261.076111 43.945267 262.071625 217.358368 262.085083 444.270935 264.100769 86.746269 264.112885 391.649597 265.110199 738.342773 265.124695 63.265667 266.128937 89.503494 276.088593 61.940395 276.108093 46.667229 277.097229 3130.16333 278.089081 167.896835 278.094604 563.516235 279.09967 1041.672852 292.110352 111.704712 294.021301 50.208523 294.123749 15252.257812 294.139587 105.457733 294.149353 56.002647 END IONS BEGIN IONS TITLE=CCMSLIB00016264711 PEPMASS=404.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5312779 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)CN INCHI=InChI=1S/C19H22FN5O4/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28) INCHIAUX=FBFAUZJZQKXEGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264711 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264711 SCANS=771 44.056118 121.770569 55.060165 42.711994 82.06852 39.690063 147.047318 188.761581 173.048813 45.510662 175.067978 172.971649 186.060455 35.315605 187.05394 22.633183 190.052963 30.157656 201.070831 23.174885 202.051468 64.229126 202.075226 97.255554 204.056915 72.001297 216.021408 35.448265 216.059006 37.130146 216.093063 20.612961 217.101532 85.676971 218.037674 38.006783 223.109238 58.756599 228.07251 62.757172 232.087082 103.590607 243.031784 59.889011 245.059219 103.371803 245.088318 65.048828 245.096191 275.257294 256.075409 155.702652 258.069336 45.503002 258.095215 39.316544 273.089142 92.785355 276.081726 51.696407 279.125885 13.32757 284.070435 343.365631 291.102783 64.829926 297.120728 37.969589 298.121094 128.154205 300.115051 37.190941 302.081665 46.386116 306.109375 136.503494 323.115692 31.268724 325.110168 193.291672 327.140106 70.47995 327.149078 2292.62207 327.177887 10.412375 339.119049 35.31419 339.128754 28.59527 343.121826 80.049339 386.161957 3558.043701 386.179047 85.179466 404.16568 136.716507 404.176117 136.248184 END IONS BEGIN IONS TITLE=CCMSLIB00016264712 PEPMASS=598.82 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IPODATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I INCHI=InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19) INCHIAUX=YQNFBOJPTAXAKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264712 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264712 SCANS=772 44.055325 358.764648 46.070999 3743.461426 162.06813 283.322906 173.106873 3951.862305 176.071121 306.19223 218.101593 465.655762 272.988281 370.909485 285.993713 175.01416 301.019684 724.959167 345.008606 7254.666992 426.917145 4155.191406 429.871552 145.904877 471.909729 632.579102 598.818909 23542.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016264713 PEPMASS=479.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD7545 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27) INCHIAUX=DTDZLJHKVNTQGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264713 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264713 SCANS=773 42.041935 70.545837 43.024719 71.060654 56.014923 29.728668 72.04744 1300.334473 76.033104 41.177597 79.057045 48.702923 91.056381 16.466637 94.024017 64.735756 98.998848 72.757286 103.019859 115.009201 104.026672 289.876221 113.020561 188.066544 119.04834 17.062244 120.081894 294.297577 121.028763 512.256897 121.038612 66.407196 121.06517 32.634594 126.010231 202.907974 126.997032 23.040482 127.018188 387.226257 129.014557 22.653648 137.083191 55.388683 142.005234 367.112762 144.000977 60.303165 147.981812 15.71126 148.077957 122.256577 154.00235 87.030609 166.08403 40.312958 171.195312 10.83594 173.977768 1992.813965 173.986877 32.200291 175.974426 182.837952 176.041855 16.800787 201.973236 54.035049 232.05574 34.662342 266.013916 120.936691 293.132355 21.969429 293.993378 21.469744 294.000519 118.988068 294.019958 24.539684 295.997314 65.556107 303.990906 26.577589 313.986176 198.96199 313.993134 68.138153 321.994537 148.254318 339.056091 1172.921875 340.043884 15.711766 340.049957 38.686138 349.034607 16.425253 349.041656 24.465271 351.038483 34.59528 367.055298 144.849243 434.007904 2563.193604 435.123383 11.169089 435.800293 11.420941 436.000122 167.999374 436.007202 79.228035 452.018921 140.022812 479.065948 2837.20459 479.100098 23.221903 481.472015 16.248957 END IONS BEGIN IONS TITLE=CCMSLIB00016264714 PEPMASS=528.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atopaxar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OCC)c(F)c2C(=N)N(CC(=O)c3cc(C(C)(C)C)c(OC)c(N4CCOCC4)c3)Cc2c1 INCHI=InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3 INCHIAUX=QWKAUGRRIXBIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264714 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264714 SCANS=774 77.999374 87.691925 86.060982 130.368958 105.070206 114.998627 108.045105 100.555984 134.060562 253.212692 138.035339 734.233276 145.066223 99.394043 145.086334 129.996597 146.060562 226.943802 146.096176 134.021652 147.055405 176.420502 147.067123 224.080338 148.07489 195.691528 159.05191 157.890671 160.074692 243.104294 160.113922 167.752579 161.095215 167.521255 162.054382 152.458008 162.091522 275.518524 165.043747 108.528137 166.030212 55274.910156 166.045013 1670.139893 166.411423 87.458832 168.045303 125.167625 171.10318 84.472412 172.114151 178.184387 173.081879 87.831192 174.092133 351.707703 174.128983 112.706802 175.059174 215.241684 175.083115 111.020424 175.098129 630.168274 176.072052 147.116821 177.078186 100.183632 177.094833 105.306877 179.06012 183.74176 181.040695 1435.321411 183.058182 473.146454 186.092499 189.560822 187.084839 99.426682 188.070816 264.622284 188.094238 76.639526 188.106384 473.008331 189.088242 113.929337 189.114227 599.286926 190.087112 238.909912 190.122208 371.446381 191.097122 170.135315 192.098709 236.819702 193.040924 156.020752 194.061005 16716.757812 194.077133 410.476959 195.058609 818.575623 202.085983 2756.188721 202.106049 159.313675 202.122253 329.848053 203.107071 261.18988 203.129623 394.06012 204.101105 605.127747 204.136887 451.337067 207.057846 293.590179 209.072266 1215.351685 211.086868 658.843689 214.121857 77.816032 215.128586 174.624557 216.101669 227.133209 216.137573 320.859741 217.097153 135.341644 217.109848 478.034851 217.147034 484.176056 218.118378 873.855652 220.168716 193.276169 221.072449 221.112762 222.092148 2740.874023 223.08786 605.265076 229.145828 84.797569 230.118134 496.612457 231.113144 132.392731 232.094376 174.237061 232.133209 1025.045898 234.112686 203.899704 237.10347 1268.597046 239.118423 1342.145752 244.132385 780.477539 245.143677 466.720215 247.155716 252.236908 249.17038 157.868118 250.175568 193.773819 251.118698 950.336365 251.135513 135.816772 252.114288 82.800598 259.1586 91.639832 262.183746 103.387993 275.149811 346.678406 276.158875 2384.733398 276.168304 232.479965 279.112122 301.555481 291.1828 227.023071 305.187378 218.849503 400.175201 667.045593 412.171234 237.875214 413.208893 155.90477 414.190521 521.099731 424.220856 155.413544 426.21814 179.607956 427.204315 510.850525 428.1987 341.015808 441.214844 487.413391 452.233246 174.563965 453.215027 368.040039 454.213928 3057.968262 455.256287 685.090332 456.244598 234.546143 466.245148 453.124176 468.230896 2124.382812 470.244415 1405.772705 481.226562 178.214676 482.245361 768.843384 483.253174 2424.240234 484.227661 583.859009 485.26886 98.744316 494.245667 300.187042 495.253326 806.793091 496.259369 943.003052 500.2547 2224.283936 510.269745 94.704926 512.251404 154.453812 513.261841 188.292191 528.265259 247.05455 528.287903 55354.699219 528.316895 1074.37146 END IONS BEGIN IONS TITLE=CCMSLIB00016264715 PEPMASS=348.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC1CNS(=O)(=O)c1c(OC)cc(N)c(Cl)c1 INCHI=InChI=1S/C14H22ClN3O3S/c1-3-18-6-4-5-10(18)9-17-22(19,20)14-7-11(15)12(16)8-13(14)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3 INCHIAUX=YSWVLPFCGJOQQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264715 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264715 SCANS=775 39.022785 173.778671 41.038528 234.610168 42.033749 1228.595825 42.039337 97.18795 43.054031 114.779541 44.0495 329.292786 53.038765 125.188766 55.054115 3891.637207 56.049278 5919.627441 57.069355 244.064804 58.06488 3708.261963 58.072525 63.659157 63.023014 281.669769 65.038597 151.357727 67.053993 1428.921021 68.050369 478.242767 69.070068 820.754395 70.065025 3309.788818 71.07251 98.142273 72.080147 166.79274 78.033791 168.746902 80.049561 398.788818 81.068367 44.751408 82.064743 2154.487061 82.076675 27.068842 83.083733 71.698059 83.965645 44.170113 84.06839 10.931596 84.080742 40003.910156 84.09079 296.389526 84.346283 53.060974 84.352058 42.424301 84.356415 76.286102 84.665298 22.111292 85.07769 115.957962 90.033524 3049.909912 92.051285 228.598145 93.057098 2354.357666 93.068283 79.010925 96.081337 434.575775 98.084335 67.177696 98.096481 33090.589844 98.108017 186.307068 98.868301 30.036142 99.000046 369.252838 99.189919 12.979348 108.043076 456.249908 108.081284 126.693443 109.05217 4228.101074 110.096901 2237.418213 110.112167 39.743565 112.002815 37.15052 112.074776 26.743839 112.101418 127.681854 112.112015 63350.148438 112.124901 376.070862 112.641518 14.453969 113.002556 809.782654 113.043602 36.951485 113.063629 53.643173 113.10833 289.172943 113.263832 25.542727 113.324799 24.358 113.568253 21.074389 116.025948 115.546715 120.044456 300.547424 125.108429 78.709145 126.0103 4251.33252 126.028542 40.693546 127.122711 323.558289 128.006714 464.734924 128.02681 504.007874 128.996964 383.32077 129.136871 104.165054 137.045334 58.743786 140.997452 1241.955688 144.02095 3884.617432 146.017227 428.129852 154.004791 78.04863 156.020187 442.709778 157.030334 124.464104 163.052429 359.956543 172.015961 4672.88623 172.032883 47.266106 174.012527 425.919495 191.084396 15314.032227 191.098953 57.951637 192.773514 17.836802 193.080185 344.881042 219.982452 1344.428955 221.977921 57.685791 348.114807 4190.316406 349.127289 220.654724 350.101105 78.045433 END IONS BEGIN IONS TITLE=CCMSLIB00016264716 PEPMASS=349.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=951155-18-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1 INCHI=InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26) INCHIAUX=UXIPFQUBOVWAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264716 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264716 SCANS=776 44.049248 193.847702 67.054146 481.968933 69.069801 86.32621 70.065041 335.465393 77.038498 3304.777344 84.080154 205.548218 91.053902 1238.031128 93.070892 87.32621 95.085297 172.048096 98.096329 1062.75708 102.046715 311.005341 103.054092 36766.765625 103.067543 385.775513 103.210114 51.983971 103.822136 16.679134 115.053024 215.644409 117.070351 226.52417 124.113953 119.927864 126.126884 149.919846 130.064957 485.160797 131.048889 44120.332031 132.010483 54.291477 132.044388 606.093872 132.080734 112.32888 132.65065 11.331553 134.099579 133.403687 146.097015 208.5215 156.079041 95.681808 158.095688 115.446442 186.126144 195.703186 188.142609 1002.249573 209.117645 57.2701 214.144958 65.061447 219.186401 2062.827637 220.111176 431.158264 225.153397 93.633713 331.217651 982.637451 349.227631 7757.366699 350.249817 74.248726 END IONS BEGIN IONS TITLE=CCMSLIB00016264717 PEPMASS=430.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mifepristone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C INCHI=InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3 INCHIAUX=VKHAHZOOUSRJNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264717 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264717 SCANS=777 55.018284 173.177795 55.054573 118.809959 67.017517 83.700813 67.054092 206.817871 77.038734 417.062531 79.05368 534.230286 81.070145 292.336853 83.045441 91.818459 83.049728 205.180893 91.054123 1168.652832 93.07 436.010101 95.04985 110.738716 95.086189 153.988083 97.065117 379.34845 103.053581 102.256783 105.069901 915.876099 107.048828 605.850159 107.072487 363.46936 107.08532 324.056274 109.064621 369.965637 115.053886 86.896271 117.070091 620.172302 118.06559 165.96936 119.085182 758.913452 120.080482 404.411163 121.088623 940.158569 123.079842 200.402588 128.062317 423.110352 129.069885 960.946106 131.049637 103.773804 131.073227 125.345222 131.085052 332.360535 133.063843 583.589417 133.088196 152.981827 133.102158 172.586563 134.096283 5250.087402 134.106705 168.350845 135.081238 971.167542 135.093597 149.911057 141.069733 337.377533 143.08519 424.42041 144.079926 113.516579 145.063766 132.031357 145.102325 302.793915 146.073181 135.18924 146.096558 434.077301 148.110001 510.185211 148.116562 112.877403 149.095352 243.046432 151.075729 76.985283 154.07637 122.409172 157.065002 249.763077 157.101334 235.110962 158.095901 392.341492 159.080933 518.951477 160.111176 455.159058 161.095154 375.341125 161.120178 91.407722 162.127838 243.711105 165.071518 33.852261 167.086243 189.623291 169.102097 329.855804 170.095718 70.836555 171.079376 145.889084 172.112274 1088.227173 173.096085 333.14032 174.10376 125.841362 174.128067 122.880028 178.077881 100.290649 182.097214 63.538548 183.081039 78.442253 183.116486 163.438049 184.112747 187.371719 185.096268 120.759628 186.128967 106.626083 188.14389 162.98085 195.114487 83.856384 197.095963 164.194031 197.121216 105.970108 197.132202 84.094299 199.113647 95.39267 199.133118 123.630089 201.127075 117.046852 204.093002 71.015793 207.116714 78.586151 209.097183 209.237686 209.119614 91.42659 209.132858 128.729828 211.113068 135.467392 212.141754 92.817459 213.125519 232.220673 213.154343 99.682747 221.134872 112.55011 222.127975 165.34021 223.110641 72.052277 224.142899 190.369522 225.128067 170.193848 227.143204 127.526672 232.120605 37.353741 235.111374 87.858307 235.13652 116.487709 236.143982 380.079041 237.127609 139.436462 238.161179 254.895462 240.137573 55.705208 240.175354 200.937897 242.155884 170.454971 243.136902 79.3321 245.133041 35.412937 247.147079 28.558523 249.150894 121.575996 250.135391 90.851318 250.15715 172.0952 251.141434 138.769104 254.151077 67.845688 256.171295 83.398926 260.145691 48.062916 262.159393 219.03595 264.174408 209.505844 265.159668 122.613533 266.192993 75.548271 267.163757 184.123566 269.154297 437.287415 274.156067 106.84507 274.162262 81.536751 278.154785 88.092796 280.170227 481.489777 282.185486 74.177261 288.175568 616.798523 294.18811 82.612427 296.203705 85.05555 302.187317 84.8881 306.188599 184.435181 308.198914 133.352158 309.186523 178.787918 314.191254 73.571541 321.205658 29.059031 332.192291 113.973969 332.200317 86.880508 332.208374 193.64032 333.204407 208.930054 346.219727 200.82399 348.234802 197.031036 358.211609 103.185013 360.230408 142.351181 372.233521 1463.806519 382.213196 56.978748 412.262512 128.500153 415.250641 859.343262 430.275238 732.46283 END IONS BEGIN IONS TITLE=CCMSLIB00016264718 PEPMASS=441.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163056 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(COc2ccc(CCNc3cc4c(cc3)cnn4CCN3CCCC3)cc2)cc1 INCHI=InChI=1S/C28H32N4O/c1-2-6-24(7-3-1)22-33-27-12-8-23(9-13-27)14-15-29-26-11-10-25-21-30-32(28(25)20-26)19-18-31-16-4-5-17-31/h1-3,6-13,20-21,29H,4-5,14-19,22H2 INCHIAUX=KUPLMFBXYPUAQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264718 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264718 SCANS=778 39.022743 61.788773 41.024879 29.58086 41.038231 17.470461 42.033978 152.692566 44.049664 225.61113 55.054405 1438.120605 56.049377 3025.05835 57.202606 40.693958 66.956711 45.103138 67.054123 93.248779 68.049377 71.680473 69.069572 1038.289551 69.076996 10.833882 70.065002 310.975708 73.987335 28.060835 79.054581 47.344189 81.06958 85.922989 84.080711 14809.992188 84.091995 101.868599 84.703804 15.372321 91.045815 22.817947 91.054291 2738.791748 96.080452 1501.011597 98.086372 127.113022 98.096436 27238.298828 98.106354 241.844177 98.631065 10.940495 98.651756 26.05201 98.711266 13.411338 98.772072 16.356264 98.881721 19.955473 99.04641 10.943914 99.093315 39.085258 105.033363 68.269196 121.063316 86.65274 143.060883 80.101433 144.068619 74.360413 145.062195 102.357079 145.070923 25.31583 145.07486 87.972328 146.071335 2519.3125 146.078857 131.64473 158.072479 105.001656 161.097778 73.053513 172.086334 714.496094 173.095276 153.339386 211.109329 81.500435 244.168411 112.285713 253.113632 13.056483 253.12027 1297.425171 253.134933 64.17717 279.132843 22.424816 370.192444 637.38324 370.215881 27.60099 439.25 111.797966 441.264679 7942.117676 441.284302 90.579697 441.309509 48.879883 443.287659 17.929783 445.422913 27.088343 END IONS BEGIN IONS TITLE=CCMSLIB00016264719 PEPMASS=345.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adenosine kinase inhibitor GP515 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCC1OC(n2nc(Br)c3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13BrN6O3/c11-7-4-8(13)14-2-15-9(4)17(16-7)10-6(19)5(18)3(1-12)20-10/h2-3,5-6,10,18-19H,1,12H2,(H2,13,14,15) INCHIAUX=LTTBFVDMHCIDPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264719 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264719 SCANS=779 31.535269 11.0 44.181034 11.0 45.548603 11.0 57.034142 96.0 60.044094 128.0 84.588791 11.0 87.00074 55.0 88.693604 11.0 108.042099 183.0 114.056145 123.0 120.043686 113.0 124.668175 11.0 131.943726 177.0 132.06282 170.0 134.95549 97.0 135.054031 127.0 158.954285 250.0 167.007401 117.0 185.971161 140.0 196.94632 266.153839 213.972137 5502.836426 214.089035 49.0 214.705353 13.0 214.84346 40.0 214.912521 51.0 214.967789 74.0 214.981598 129.0 215.108276 39.0 215.700699 29.0 215.970184 1344.215454 279.980347 61.0 345.027588 84.0 466.079254 11.0 520.400391 82.0 788.933655 11.0 821.015808 11.0 1091.144287 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264720 PEPMASS=357.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL926206 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)N=C(N)N)cc2CCCCC(COS(=O)(=O)O)c2n1 INCHI=InChI=1S/C14H20N4O5S/c1-8-11(13(19)18-14(15)16)6-9-4-2-3-5-10(12(9)17-8)7-23-24(20,21)22/h6,10H,2-5,7H2,1H3,(H,20,21,22)(H4,15,16,18,19) INCHIAUX=RHXRMOPPAISNSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264720 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264720 SCANS=780 43.016983 98.169731 55.054146 97.956978 67.053947 79.277458 80.049255 147.574188 81.069099 90.167816 91.053833 173.167007 93.070618 113.292999 105.069595 424.671875 106.065323 746.669739 115.054657 57.464275 117.069298 355.133759 118.064445 68.329514 119.07357 133.817856 129.067963 245.57135 130.075455 174.653336 131.087021 181.187973 132.080719 560.100586 143.085632 145.897568 144.079865 278.34729 145.088699 292.842621 145.100464 88.221352 155.084122 232.819397 157.088089 510.62738 158.061172 247.315262 160.075424 145.899033 160.110977 1916.549683 172.112274 480.586365 188.106644 7514.204102 200.105881 794.412476 218.117416 12130.842773 218.134171 49.670685 219.132111 55.244419 242.128662 739.512268 260.139862 2440.453613 260.148224 63.28133 277.166656 1490.639282 298.074677 391.561432 340.09613 526.616516 END IONS BEGIN IONS TITLE=CCMSLIB00016264721 PEPMASS=515.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-196085 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1 INCHI=InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3 INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264721 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264721 SCANS=781 160.035889 29.717709 217.042374 20.885723 269.137421 38.706959 397.153625 153.71965 END IONS BEGIN IONS TITLE=CCMSLIB00016264722 PEPMASS=493.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-196085 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1 INCHI=InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3 INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264722 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264722 SCANS=782 65.037888 98.732445 77.03862 245.825577 90.957146 19.561451 91.053856 25899.326172 91.065292 193.268356 91.669037 24.419651 91.728714 12.332231 91.815002 18.079884 91.843857 18.458462 91.930779 11.256381 101.03952 23.277176 103.054306 3064.357666 103.062752 155.832367 104.048973 63.788136 105.033638 122.54995 105.057953 658.328979 108.043198 136.021667 108.989853 31.427193 109.033676 67.335419 109.044624 10758.758789 109.056152 154.069 115.052979 76.010292 119.048637 1101.151489 121.044266 971.309875 121.075569 188.712738 122.059471 204.553986 123.067764 1679.915527 127.035698 51.586212 132.044083 208.658127 133.042892 78.151993 133.052216 315.816925 133.075638 114.613403 141.070007 58.559952 148.064484 50.470036 149.039169 434.867615 149.049805 53.891285 149.070465 493.881622 150.078613 4287.814453 150.085983 59.1129 153.069397 44.040573 159.060593 48.145035 165.069748 162.886017 168.095245 59.474777 169.046036 838.824646 177.063339 48.341198 177.070526 144.092163 178.077606 2958.84375 178.100388 139.424088 179.085449 6776.454102 180.444992 13.07586 181.062836 81.005119 181.101425 240.984787 182.071503 42.945667 183.059708 117.27652 184.06778 408.758728 184.076797 81.414749 186.022568 63.571274 197.074966 88.392235 197.087143 127.248581 197.096527 761.931213 199.0914 771.92627 207.081253 1052.347656 207.092346 260.404205 212.035645 45.854958 227.08667 822.05719 227.097717 18.567755 229.06395 3930.700195 229.077377 24.539194 247.075729 70.713768 247.092773 19021.277344 247.103287 32.014965 247.111771 78.62793 247.12645 18.409733 248.115601 24.853083 277.090454 42.817471 475.151428 51.988979 END IONS BEGIN IONS TITLE=CCMSLIB00016264723 PEPMASS=518.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Proxalutamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C(=O)N(c2c(F)c(C(F)(F)F)c(C#N)cc2)C(=S)N1c1cnc(CCCc2ncco2)cc1 INCHI=InChI=1S/C24H19F4N5O2S/c1-23(2)21(34)32(17-9-6-14(12-29)19(20(17)25)24(26,27)28)22(36)33(23)16-8-7-15(31-13-16)4-3-5-18-30-10-11-35-18/h6-11,13H,3-5H2,1-2H3 INCHIAUX=KCBJGVDOSBKVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264723 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264723 SCANS=783 39.023201 491.837402 41.038536 1169.532349 55.017529 181.443741 56.049072 734.548401 68.049217 3972.007812 68.057365 142.467056 69.034294 169.011093 70.028877 462.851196 81.069763 63.630882 82.064445 262.247864 84.0439 13414.581055 92.049561 814.351929 93.05722 3318.377686 95.051567 103.264252 96.005394 199.279129 96.018654 203.56337 96.044632 172105.484375 96.055862 6527.35791 96.327644 571.183105 96.334808 558.348633 96.552765 15.883121 96.665245 29.625208 96.677818 47.11797 97.040634 413.375702 105.057312 2812.335938 108.079849 1215.223022 108.087814 21.124023 118.058174 133.317337 118.064369 783.403992 124.021042 1146.088013 126.037521 9261.470703 131.073792 113.551674 132.079758 706.055786 137.028809 1057.083374 137.09671 14.712654 138.037033 65998.835938 144.080017 127.588547 146.084167 926.390808 149.106964 2366.395508 151.032425 1820.411011 161.107178 10442.969727 163.031876 7644.40918 164.052246 152.40033 164.234268 19.021761 166.068497 182.514252 175.127945 314.423309 177.046982 236.478027 178.069656 113.229744 187.086166 717.026794 188.094788 1376.743042 219.059937 629.514893 221.073807 4108.677246 244.144135 3405.132568 246.07019 979.927979 246.99472 428.114868 270.066345 366.332642 350.033722 57.326618 423.089294 15767.810547 424.39679 47.387714 433.072815 321.230652 434.984253 156.2099 435.089447 55389.179688 435.11615 935.492737 435.695038 18.935619 436.304718 33.461208 436.393616 29.326553 437.934296 26.859726 449.108429 664.280212 450.108704 178.852814 470.120117 321.639679 471.131653 162.480972 517.957703 143.110916 518.127258 68215.8125 518.154358 1078.91748 518.31012 42.036942 519.185913 33.565941 520.62616 28.802931 END IONS BEGIN IONS TITLE=CCMSLIB00016264724 PEPMASS=415.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=gestonorone caproate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C INCHI=InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3 INCHIAUX=XURCMZMFZXXQDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264724 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264724 SCANS=784 24.986963 13.0 27.001299 11.0 27.627594 92.0 36.785828 11.0 39.02314 94.0 41.040245 110.0 41.962997 11.0 43.018383 423.0 43.054085 605.0 43.059723 129.0 43.192776 60.0 55.016903 92.0 55.054188 276.0 65.330383 11.0 67.05513 155.0 69.070236 83.0 71.048676 249.0 71.085175 209.0 71.091049 128.0 79.053429 399.0 79.789421 30.0 81.069977 383.0 81.812485 11.0 83.049309 384.0 83.974548 12.0 85.063248 148.0 91.053307 401.0 93.069328 477.458344 95.048546 97.0 95.057732 103.0 95.085297 55.0 99.079239 134.0 105.069916 867.0 106.075768 111.0 107.049515 326.636353 107.085609 232.0 107.875641 57.0 109.065353 1383.0 110.151726 13.0 110.742638 11.0 117.071548 88.0 118.257301 14.0 119.087112 266.0 121.064568 107.0 123.73349 12.0 128.061447 99.0 130.081314 158.0 131.080978 56.0 131.087158 187.0 135.081406 32.0 135.114273 76.0 136.083588 103.0 142.07518 83.0 145.06546 139.0 145.09935 414.638336 147.079453 83.0 147.116806 737.0 147.13089 38.0 149.096283 287.0 149.131073 228.0 153.053162 106.0 155.084503 102.0 159.116058 163.0 160.483994 32.0 161.097305 721.0 163.110458 269.0 163.239456 67.0 164.129623 11.0 167.088593 115.0 169.102478 66.0 171.117828 292.0 174.630737 11.0 175.112595 63.0 175.147919 87.0 177.126038 102.0 183.118546 125.0 185.09404 86.0 185.100449 118.0 187.112366 151.0 187.143845 225.0 189.122192 92.0 197.133896 239.0 197.145325 91.0 199.147018 376.479156 201.125839 103.0 213.167923 213.0 223.145264 88.0 225.127472 73.0 227.179977 77.0 230.191605 138.0 231.083679 79.0 237.164749 147.0 239.177856 169.0 240.445038 12.0 241.160492 398.0 255.176086 166.0 257.190063 812.0 259.406525 11.0 266.171265 99.0 281.187195 477.0 289.745667 11.0 299.200043 217.0 422.189728 11.0 690.848083 11.0 773.971069 11.0 1128.838867 12.0 1281.763306 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264725 PEPMASS=399.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OMARIGLIPTIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)n1cc2CN(C3COC(c4c(F)ccc(F)c4)C(N)C3)Cc2n1 INCHI=InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3 INCHIAUX=MKMPWKUAHLTIBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264725 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264725 SCANS=785 41.038765 276.319061 53.038246 103.708977 54.033871 268.981415 55.018028 134.208389 57.033875 173.725204 58.064808 297.862762 68.049164 396.231689 70.065521 180.892853 78.984299 166.315521 79.05468 35.895218 80.049339 196.649643 83.059509 363.928162 86.060501 90.855667 92.048706 92.561096 94.05275 158.26889 95.035927 70.314346 95.060364 20077.818359 95.072632 174.22934 96.057281 158.899948 97.076401 76.461044 99.054741 85.124557 107.059685 628.838257 108.054916 671.06958 109.038887 108.686836 109.076225 543.348328 110.069977 231.340027 111.056679 125.956902 115.033783 233.24762 120.055557 894.651794 121.044258 175.419128 121.07589 99.583237 122.070274 781.696472 127.035103 10258.375977 127.047546 173.584412 132.054581 243.518005 133.044266 5727.973145 134.070923 370.750885 136.086487 530.77655 141.015182 379.384674 141.051682 296.069946 142.046219 994.575378 147.059769 153.335297 148.087845 364.973145 150.06662 1428.236328 150.101501 185.430634 151.035812 1682.81958 151.044189 115.289841 152.08226 519.321411 152.117767 742.484375 153.036987 381.23407 153.050705 21732.773438 153.065399 303.959259 162.102509 301.649658 165.049881 125.146698 165.088745 188.189789 167.066879 330.73938 170.040985 732.475647 172.086533 121.104782 173.037735 4479.915039 178.046707 75.937134 179.056061 252.571259 182.07785 209.332947 186.034714 91.87426 188.048553 260.08255 192.062027 472.285126 193.045685 157.393448 194.077591 815.624268 195.060593 80.617157 195.071335 695.809937 202.061203 77.958084 207.071762 237.206024 210.072845 526.889282 212.088654 1467.471069 213.054413 52.958088 214.063736 449.629517 219.07193 110.583237 226.062119 200.273621 226.091171 1519.503418 228.043823 955.008423 230.058578 1429.30957 230.067703 52.747341 230.095383 560.589172 241.117599 69.041916 244.075165 194.811386 246.0858 127.085007 246.107086 79.040733 248.099991 95.146698 273.107056 139.146698 274.120819 124.001183 285.106812 982.308655 286.102753 78.875443 304.125427 1967.196289 321.156738 112.293388 352.094177 320.274811 382.10141 2078.830322 399.128632 961.764526 END IONS BEGIN IONS TITLE=CCMSLIB00016264726 PEPMASS=384.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SR-58042 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCCN(Cc2cc(OCCCNC(=O)c3c[n+]([O-])ccc3)ccc2)C1 INCHI=InChI=1S/C22H29N3O3/c1-18-6-3-11-24(15-18)16-19-7-2-9-21(14-19)28-13-5-10-23-22(26)20-8-4-12-25(27)17-20/h2,4,7-9,12,14,17-18H,3,5-6,10-11,13,15-16H2,1H3,(H,23,26) INCHIAUX=HJZUEASXFDHGDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264726 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264726 SCANS=786 39.024666 85.618423 41.038792 299.366272 43.017513 124.147202 50.015942 105.683975 51.023212 637.37439 53.039154 94.763939 55.053238 150.841629 56.013073 318.925934 56.04929 414.1922 58.064796 312.257904 65.038658 750.095337 66.033012 89.369507 67.055191 219.288193 69.068802 90.932854 70.064743 575.466736 77.038651 1822.241455 78.021606 119.605515 78.03373 19580.888672 78.04364 98.948326 79.041519 1474.780151 79.053856 738.89563 80.050087 339.835022 80.060829 73.13578 81.070168 539.543274 82.063622 150.722504 84.079651 64.270378 91.054367 635.330261 91.063019 76.589417 92.048866 100.461517 93.033775 786.567078 93.056114 103.408226 93.069969 120.162712 94.027321 103.301491 95.012833 205.944855 95.049049 986.330933 96.080605 558.169495 98.09613 6501.181152 98.108955 83.044647 105.044998 587.391541 105.070488 302.018677 105.998131 95.207603 106.028648 93796.28125 106.040878 1278.346924 106.327408 199.233978 106.334152 138.044693 107.023315 142.979965 107.049232 13032.079102 107.060432 333.546448 107.073204 89.785172 108.04493 756.397827 110.037468 96.411285 110.058907 99.510384 111.043976 252.373611 112.112358 422.142792 114.09198 155.878983 115.054077 142.018799 117.070251 425.714233 119.048782 66.738518 119.085304 948.257446 120.08065 147.331558 121.028191 1818.320312 121.038055 203.743256 121.065681 103.350197 122.023628 2313.234619 123.044113 1529.581177 123.055328 151.356384 127.053291 104.589432 129.067001 75.544373 130.065399 218.683777 133.039459 291.151337 133.06633 255.692474 134.047607 559.297546 135.055008 5742.448242 136.053864 166.401443 139.050156 300.602264 143.072098 186.435135 144.082504 252.949051 145.065277 168.330521 146.07196 142.207321 147.080551 1708.192139 148.077515 103.691963 151.050369 6592.767578 151.074875 180.370621 152.046341 267.623779 159.080719 101.8582 161.070633 207.239044 162.055008 79.375015 162.077545 120.462036 163.054245 65.460449 163.086609 14246.458008 163.100174 107.680489 164.081879 95.016731 170.062103 238.866714 172.076492 125.452774 179.081696 3096.291504 183.067963 147.339325 184.076263 278.774994 198.055389 182.880554 200.070694 70.110886 204.140274 335.881805 205.144958 128.06781 206.15361 496.11438 210.051376 90.809013 211.064194 259.49472 212.068771 219.400482 218.156494 75.870605 222.092194 91.284935 228.067749 117.858948 255.114883 64.166519 267.111664 199.965195 269.128571 3837.58252 269.137634 179.393219 285.105255 216.442566 285.12384 59125.171875 285.135559 73.106598 285.144745 564.145447 298.158905 89.676422 309.157959 83.893402 324.17099 209.173203 366.217865 1208.957153 382.213043 1276.688843 384.199799 64.320091 384.228485 21281.191406 384.256561 103.216049 END IONS BEGIN IONS TITLE=CCMSLIB00016264727 PEPMASS=355.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=I3NE36R0XJ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)c1cc(Cl)c(Cl)cc1)C1CCCCC1N1CCCC1 INCHI=InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3 INCHIAUX=JUBNVWGVNWIXMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264727 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264727 SCANS=787 42.033752 136.291016 44.04882 144.297089 55.054474 345.521576 68.049347 85.419083 70.06469 725.817261 72.080841 1468.625366 74.016167 81.930092 79.054512 1009.011475 81.069878 2621.037109 83.073341 106.048309 84.080688 1549.844482 84.984314 80.732422 104.503471 34.957901 108.08075 51.199867 108.983849 356.609436 110.09671 1363.49585 112.111694 1173.637817 122.096832 108.241562 124.109978 96.350693 126.994499 220.120987 144.960266 3487.63208 144.97023 85.710625 146.957108 579.771851 150.128006 581.078186 152.143051 10682.087891 152.1577 164.392105 158.975143 61.822327 162.97197 315.752686 164.967529 280.359833 172.868912 12.565956 172.955276 32921.53125 172.966599 2248.694336 172.988708 39.240807 173.972 119.863853 174.952362 6736.655273 174.964523 640.70166 181.167816 144.771896 185.984833 173.461884 185.988831 238.357208 203.996246 531.488403 205.992874 124.951241 284.060638 5274.186035 284.082916 101.878395 286.057983 1102.913086 355.120483 262.422943 355.134033 5690.046875 355.146545 112.999336 355.161133 59.447414 357.130951 1413.606567 END IONS BEGIN IONS TITLE=CCMSLIB00016264728 PEPMASS=358.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=106650-06-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC2CCCC(C1)C2OC(=O)C(O)(c1ccccc1)C1CCCC1 INCHI=InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3 INCHIAUX=ROZOEEGFKDFEFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264728 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264728 SCANS=788 43.017979 238.259567 43.04224 79.009544 44.049652 3641.39917 44.057693 126.34285 55.017109 45.104862 55.054935 55.667576 56.049477 112.552261 57.057533 92.68821 58.064915 319.346741 67.053192 164.038467 69.06958 215.466278 70.065216 236.998154 78.043701 94.024429 79.054726 513.641968 81.069832 454.754364 82.063911 35.290379 91.053505 640.474487 93.072128 66.617371 95.086365 131.159943 96.082199 492.550201 97.101006 147.719315 107.049339 390.147369 107.085701 585.33075 109.066887 72.740875 110.095917 226.72998 113.095703 61.57082 115.05407 82.583626 123.104202 46.395187 124.111458 272.107727 125.095802 90.302048 138.126877 327.19986 139.134521 429.136444 156.001877 71.056198 156.095795 38.516678 156.113449 78.050545 156.12645 116.26268 156.138138 60656.3125 156.153793 564.57428 156.501587 15.267806 156.808746 19.101046 156.96637 24.675707 156.986282 11.293701 157.002182 31.332735 157.016388 20.058575 157.101227 144.833542 157.159622 24.992014 157.177963 29.419319 157.189621 17.45455 157.236893 11.844778 157.749359 10.658323 157.793549 20.72706 157.842239 10.105549 175.11264 79.808281 289.167084 112.178413 358.133118 16.257864 358.237549 24892.058594 358.257874 74.735619 358.301758 34.60305 359.265564 31.989946 359.45401 28.670111 359.99408 26.302361 360.088562 11.336538 360.862244 16.760357 END IONS BEGIN IONS TITLE=CCMSLIB00016264729 PEPMASS=454.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PDE5-IN-42 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1nc(CC)c2c1c(Nc1nccc(C)c1)nc(N1CCC(C(=O)O)CC1)n2 INCHI=InChI=1S/C23H31N7O3/c1-4-17-19-20(30(28-17)12-13-33-5-2)21(25-18-14-15(3)6-9-24-18)27-23(26-19)29-10-7-16(8-11-29)22(31)32/h6,9,14,16H,4-5,7-8,10-13H2,1-3H3,(H,31,32)(H,24,25,26,27) INCHIAUX=IQZQWPRZFLHJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264729 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264729 SCANS=789 82.065598 2211.360107 119.05896 357.948334 128.070724 1920.118408 138.066772 96.971123 165.077759 89.57531 308.163025 447.982727 321.192596 841.351013 362.204712 90.781425 382.195648 70.080406 391.189331 79.180038 408.212128 861.531677 408.251038 464.526031 426.227142 153.682068 436.245117 333.751678 454.255432 8540.211914 END IONS BEGIN IONS TITLE=CCMSLIB00016264730 PEPMASS=604.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DRL-17822 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nn(C)nn3)cc2ccc1 INCHI=InChI=1S/C30H31F6N7/c1-18-4-3-5-22-12-23(27(37-26(18)22)42(14-19-6-7-19)15-20-8-9-20)17-43(28-38-40-41(2)39-28)16-21-10-24(29(31,32)33)13-25(11-21)30(34,35)36/h3-5,10-13,19-20H,6-9,14-17H2,1-2H3 INCHIAUX=OCNBSSLDAIWTKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264730 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264730 SCANS=790 53.038582 1831.561279 55.054169 41701.660156 55.063244 549.371887 65.038528 428.557953 67.054008 15701.842773 80.049477 998.909424 80.057312 114.86142 82.064354 999.64209 93.069984 3722.540771 94.064796 321.908569 95.085403 15347.785156 95.095261 182.349808 107.085411 321.775665 110.096588 2468.069336 116.050308 536.191345 124.109734 153.589172 129.069351 4168.952148 130.062988 119.400986 131.071869 641.901611 141.056198 282.032379 156.05954 77.188194 156.080521 35010.796875 156.095444 758.476013 158.096375 2521.852783 167.074249 449.411255 168.07988 4005.616943 170.095947 4645.749023 171.090775 1384.706909 171.103912 12364.952148 174.090652 4523.059082 183.091797 5896.518555 185.106979 29810.535156 185.123596 321.413696 195.091415 4961.690918 195.103516 1422.24939 196.087799 1274.295044 196.111542 4194.772949 197.106644 9212.666016 208.111832 3488.596436 209.093658 448.652771 210.102249 4985.956055 210.127747 2674.98584 211.801178 44.329235 222.102692 1952.874512 223.123123 6399.541992 224.980789 24.534645 225.077072 22.331694 225.115494 353.061188 225.138962 142871.015625 225.156815 3834.474365 225.3647 190.723022 225.902832 64.123825 226.485809 62.596558 227.029114 9292.918945 236.118805 734.179871 236.13089 437.673645 237.138596 24597.691406 239.138046 187.441269 249.128235 201.07959 250.131866 837.991943 250.147842 847.57843 251.154556 2036.356812 252.149414 12079.427734 254.041138 850.865662 254.16539 608.87854 263.154968 638.418945 264.149628 25744.316406 265.17038 952.359009 266.147858 111.591637 276.148376 124.670769 279.186005 83191.414062 279.206512 2278.745117 282.180878 192.304642 289.172546 90.071747 290.16687 391.569855 291.188232 127.267326 293.179688 454.495026 294.171326 600.996704 305.187744 468.334564 306.196533 21727.160156 307.178619 1679.843262 311.0802 85.995079 322.176117 649.567444 335.222412 914.899109 336.179535 99.801971 336.191864 407.205841 338.083862 15114.449219 341.092865 10.200492 379.118866 132.524811 380.110413 122.61998 380.129669 19116.949219 423.11499 106.324318 424.124298 5145.508301 424.144806 135.388382 436.125671 3623.749512 449.13916 176.594101 450.136871 127.789665 464.15802 799.87207 478.171478 33431.480469 481.164917 241.705627 490.170654 311.12439 491.179474 11892.574219 505.195435 337.541962 507.194397 62.262402 518.204285 1431.791382 522.209839 1647.671509 534.210999 1160.634399 562.215088 19433.949219 562.273315 25.863878 576.255554 4298.040527 604.262146 16957.113281 604.295898 108.552757 604.31427 21.154634 605.316772 79.269783 END IONS BEGIN IONS TITLE=CCMSLIB00016264731 PEPMASS=379.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fluprednisolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3 INCHIAUX=MYYIMZRZXIQBGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264731 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264731 SCANS=791 43.01786 146.6091 55.018669 42.428761 55.055557 164.205582 67.053978 123.235603 69.032257 21.903017 77.039116 240.689743 79.054047 204.62825 81.070282 140.89859 83.0494 38.220367 91.05426 610.663391 91.064156 34.062824 93.069656 563.561096 95.08493 99.187317 96.053078 63.002861 103.052925 83.049667 105.070122 658.487061 107.050652 106.125656 107.085304 230.622742 109.064713 86.431618 109.100716 207.798218 115.053993 98.384148 117.070961 152.496857 119.084671 429.94989 121.06485 1962.03125 123.079674 72.353966 127.052475 38.576576 128.062714 192.225449 128.070145 12.986284 130.080475 85.157394 131.049011 64.934464 131.085587 167.555237 133.058533 66.908203 133.063965 34.012375 133.1017 100.649994 135.080139 173.867661 137.074097 52.28434 139.054962 197.490906 141.073166 47.565857 143.088211 177.543732 145.064621 816.865051 147.080063 601.087097 157.099258 72.782928 158.072586 114.090179 161.096725 46.291679 163.075165 111.478783 165.070679 162.430435 169.064545 48.428513 171.079971 1690.680542 173.095825 212.140335 175.074509 44.485462 179.084259 81.713188 181.0634 68.498741 181.100723 136.867599 183.079529 125.080315 185.096939 189.091736 189.091232 85.220062 193.100037 72.205139 195.0784 143.088577 197.096039 179.399887 199.11203 122.171074 206.070969 36.465767 207.116638 131.530746 208.089706 126.355072 211.112595 322.714783 215.104141 74.272522 217.100967 72.120537 219.118713 66.440071 220.088745 60.206844 221.095413 285.379822 223.111877 405.516266 225.127029 149.606155 233.093658 78.914558 233.133362 44.612198 235.112213 299.895477 237.126968 600.586243 238.135818 75.642693 239.142319 194.518875 245.093964 66.346359 245.131042 69.996193 247.112793 86.002487 247.145889 125.949745 248.122223 88.345566 249.129288 181.567932 253.12236 54.054604 257.098419 34.059864 259.106903 27.900288 259.149292 54.884815 261.128174 155.637192 263.106567 26.651133 263.14328 443.869659 265.158661 559.86853 267.138702 63.816757 272.12384 64.177475 275.140869 28.470003 275.145966 58.083298 277.135681 36.173622 277.157257 185.28096 283.149384 52.562706 283.166687 72.387032 287.140656 135.215744 290.130188 42.628922 293.157104 101.088623 295.173615 42.667534 305.153259 89.234764 323.163696 107.02771 END IONS BEGIN IONS TITLE=CCMSLIB00016264732 PEPMASS=488.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UK51656 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27) INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264732 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264732 SCANS=792 101.06945 52.777447 141.062943 196.880951 376.143982 122.907593 416.128815 87.131378 442.113007 53.104614 460.124786 137.186996 488.126434 40.126312 488.155121 4357.654297 489.194946 32.829029 END IONS BEGIN IONS TITLE=CCMSLIB00016264733 PEPMASS=466.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UK51656 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl INCHI=InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27) INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264733 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264733 SCANS=793 44.049503 411.065979 56.049507 3995.949219 72.044456 6575.918945 72.056358 77.458092 74.060524 120.97599 84.044563 672.236206 94.063118 59.037079 96.04393 224.635162 100.038376 141.096481 101.070862 4763.854492 101.079857 168.480698 122.060257 34.94099 124.040596 162.743164 125.014641 75.436218 129.065552 141.793793 138.994995 33.98801 141.069138 40.491112 148.038818 180.572708 163.029602 71.846512 165.009918 163.523163 170.06073 18.994661 175.028793 27.614441 176.034256 500.690094 181.086792 103.158249 183.019806 95.201729 183.075455 79.141434 191.077499 79.48645 208.060059 889.2005 208.07785 119.948982 215.044754 29.284559 216.058197 75.720123 222.048798 43.064327 224.10347 73.155861 225.077072 71.794441 230.037338 47.062107 231.075562 82.385117 232.05069 127.157707 239.091827 56.61478 240.100861 209.177078 242.0345 47.329525 244.046341 69.183533 244.053574 325.159882 245.090073 98.734055 246.052155 41.546158 254.103714 16.488222 260.047211 583.53772 261.056366 59.187725 263.102783 262.361908 270.033783 239.427292 275.071106 167.012177 278.057587 13.680417 285.079285 59.724865 286.063385 76.986031 288.043304 1030.31897 288.051117 139.497025 289.039307 84.926758 290.038361 26.134317 291.099487 70.043419 302.060455 380.204773 306.052429 199.659409 306.090363 129.612854 308.088074 152.926208 314.076355 47.814915 315.08963 233.777222 316.073608 734.505798 318.091492 81.456749 320.06958 164.086105 325.071869 35.19273 332.065582 54.897091 334.084198 4284.741211 334.106476 32.430733 335.078064 43.401779 335.09433 64.046272 336.080994 780.272461 336.099945 104.770103 343.084259 1550.443237 345.081696 157.877792 347.116394 148.340363 351.110962 193.925262 353.151276 52.24585 357.098328 136.587128 360.104248 252.602737 361.133118 46.468636 362.106476 73.124588 371.080353 256.175507 375.110962 1489.441895 375.137329 22.512953 377.108276 191.683502 388.107178 173.83754 389.124786 656.873352 391.122284 163.83873 403.09787 120.833717 434.148224 1729.764648 434.185944 49.890678 435.145203 76.280632 436.141968 243.407074 466.174774 46.076176 END IONS BEGIN IONS TITLE=CCMSLIB00016264734 PEPMASS=392.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1179636 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1 INCHI=InChI=1S/C18H25N5O3S/c1-4-14-11-20-23(12-14)18(19-5-2)21-27(25,26)16-6-7-17-15(10-16)8-9-22(17)13(3)24/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3,(H,19,21) INCHIAUX=OOZDUCWFFHOFDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264734 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264734 SCANS=794 41.038685 72.803818 43.030499 99.686066 43.05479 162.56749 55.029552 592.835083 55.037048 13.605185 55.054684 54.845047 56.050282 305.628845 57.043991 69.269699 67.043602 33.879368 68.05127 53.052502 69.045052 328.250092 70.065353 1233.039185 70.866821 10.087568 72.081055 666.10083 82.064232 35.76548 83.060455 87.122719 91.053932 399.486115 97.076843 139.726181 99.091553 12112.143555 99.102608 124.91848 99.555176 19.352379 100.089279 165.776337 105.069809 44.649445 116.050095 33.146465 117.056358 121.701149 118.054688 62.172047 118.065132 8146.285156 118.075722 15.270205 118.078636 32.486481 124.086525 748.428467 132.081238 116.625084 136.075089 142.301575 152.117996 1116.303589 152.122543 51.357555 160.075577 6384.595703 160.086502 37.122879 178.086029 448.559692 182.026596 69.063858 188.083237 38.726089 208.042358 47.673458 224.037582 1230.208984 226.032593 37.055954 242.048645 56.826668 294.09024 360.019836 305.099884 58.443333 392.168671 18.787149 392.175476 260.809998 END IONS BEGIN IONS TITLE=CCMSLIB00016264735 PEPMASS=465.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SQ-31765 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C24H27F3N2O4/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3/h5-11,18,22H,12-14H2,1-4H3 INCHIAUX=GZJHZWDNNABIOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264735 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264735 SCANS=795 43.018089 2234.81665 43.0228 149.937531 43.02562 55.186306 44.050411 34.046387 51.023598 62.271095 57.05677 30.089748 70.064774 174.985779 72.080894 4547.29834 72.087677 78.266716 73.027641 96.767906 77.038795 327.16922 79.053787 129.309082 87.044113 1236.152222 87.050026 105.408562 91.053986 389.913208 93.070129 78.30809 94.041412 117.489151 103.055534 75.428246 104.056282 54.291325 105.071053 139.680817 106.038368 36.899834 109.064781 734.304932 118.039459 48.968121 121.012115 26.281767 121.064255 11151.964844 121.072266 23.941935 121.076828 96.874329 130.041183 29.23708 133.064621 919.384094 135.043961 1267.05896 135.05867 17.882452 135.080536 385.308777 137.059601 1443.082642 137.067566 109.575378 143.071686 182.946426 145.063828 134.511093 145.07164 61.010975 147.080688 183.185272 149.059525 509.498505 154.065765 230.280624 154.069687 19.221603 155.072708 807.671753 155.079697 24.289732 158.089584 24.07266 165.053818 30.234945 166.047516 141.978745 167.049347 42.173584 178.04303 73.795265 180.061401 152.981995 184.052582 73.445557 186.052582 251.875397 192.06279 107.359482 194.078918 20.170099 198.05278 1287.362915 200.068588 248.422043 204.060272 330.868347 212.068329 706.016663 214.044525 38.600204 214.084457 248.559647 222.072739 161.769943 224.050903 58.779305 224.068283 6281.043457 224.084686 79.688805 225.060577 40.692467 226.047379 116.346069 228.053879 33.113228 228.063431 109.538445 230.077454 35.827217 240.063416 231.933487 240.070618 39.67168 242.078796 1549.639526 244.059601 78.297241 252.06398 16.553143 270.073517 1762.717896 284.084076 70.678711 284.089386 283.123535 298.080261 31.606148 301.068542 71.840233 303.087799 33.595455 304.09259 52.15905 305.093353 67.526443 305.102417 622.049805 312.084595 2455.948242 312.094757 24.837296 315.084503 115.098709 316.095825 581.224548 320.121338 31.687353 329.103516 36.997883 330.109772 256.744781 332.087585 88.857254 332.126282 446.173187 333.096283 83.396217 336.119995 24.482635 342.100861 24.955944 342.107941 32.725937 346.104889 336.043854 346.112885 115.587112 347.104187 118.811447 347.112885 1139.17334 348.121094 21.801781 348.12619 59.47237 349.130402 115.477486 349.133514 27.060944 350.140259 278.772095 358.126709 134.485672 359.129303 53.270901 360.120819 6296.700195 360.140289 20.233778 361.15332 40.476311 378.131348 5670.317871 378.165161 47.89967 379.456818 17.699539 380.045837 20.097799 390.123962 55.113892 390.131287 15.245384 391.139221 90.262222 392.139862 47.97139 420.119812 122.466347 420.141479 39978.332031 420.166809 222.514053 420.750031 18.000515 421.060608 16.397161 421.12085 100.41819 421.454407 18.24206 422.441864 14.329502 423.188599 663.560059 423.250488 20.146296 465.198425 1521.133667 END IONS BEGIN IONS TITLE=CCMSLIB00016264736 PEPMASS=431.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CDC801 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1 INCHI=InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26) INCHIAUX=DDYUBCCTNHWSQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264736 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264736 SCANS=796 91.053986 143.096924 119.049103 258.125977 136.049957 39.404701 151.075638 190.256241 152.07135 221.765686 170.020432 229.016068 219.139862 33.97084 220.130432 30.265902 220.134995 391.661621 262.146484 47.824356 284.123505 280.102814 284.137573 38.562634 302.135406 29.338884 431.157776 66.443542 431.167999 31.267443 END IONS BEGIN IONS TITLE=CCMSLIB00016264737 PEPMASS=409.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CDC801 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1 INCHI=InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26) INCHIAUX=DDYUBCCTNHWSQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264737 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264737 SCANS=797 65.038986 225.540421 77.038895 91.517746 89.038322 396.794098 91.054222 6151.15625 93.032951 1088.810181 95.04673 138.65448 105.034004 55.253876 107.047745 61.977978 110.03566 560.941467 117.03315 456.764984 119.048965 7116.334473 119.056129 251.79924 119.917259 28.132141 120.046219 93.16378 121.06395 64.594345 125.059944 1406.413452 130.028976 189.3255 134.03418 191.059143 136.051437 2094.744385 137.047546 536.017334 145.028854 183.299347 148.039658 141.616455 149.059143 1804.670776 149.069412 54.828098 151.038452 224.793091 151.075027 5983.887207 151.091064 15.137325 152.016922 32.106796 152.070709 7899.928711 152.087662 98.647903 153.08075 116.540092 162.031174 574.599487 172.037079 50.294262 174.054916 403.353546 177.054382 5391.196777 194.079651 69.930916 200.034668 190.749176 219.137665 661.230042 220.133286 8455.820312 262.145538 314.138123 282.079773 181.10939 295.083984 22.785473 END IONS BEGIN IONS TITLE=CCMSLIB00016264738 PEPMASS=300.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=136722-45-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1 INCHI=InChI=1S/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3 INCHIAUX=BCOZTAXOTDBLEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264738 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264738 SCANS=798 38.021854 71.870705 41.044464 140.694504 41.093723 45.409973 43.023502 48.917313 44.055328 120.698235 46.070454 45.532185 51.027592 126.296249 53.042995 128.226868 55.022091 314.901703 55.04636 113.32914 55.058571 2467.402832 58.068871 674.654663 65.042252 625.216125 67.057335 620.720398 69.036049 181.448257 70.06707 119.427277 72.047379 122.875801 77.040916 3828.793213 79.055939 127.911743 81.071808 26.389269 82.063766 63.204128 82.076256 36.717979 83.0504 360.204163 91.055435 1234.790039 95.050079 305.683594 95.086754 31.907272 96.082481 95.835587 103.055962 110.800499 105.034431 4875.541016 105.041985 188.200821 105.046021 198.702271 105.071762 134.549133 107.050179 79.524361 110.098213 61.395378 111.046158 54.380028 115.055191 646.875488 117.070709 467.357697 127.055489 115.369499 128.06311 606.196899 135.108139 10.002337 137.059326 36.643398 138.092941 204.840515 141.070511 496.431213 143.0867 283.507233 152.06366 169.736618 155.08609 100.315567 165.070389 234.936508 166.076736 240.370987 178.079208 150.981842 181.10022 122.699722 183.077942 62.289661 191.084686 46.253693 210.098724 67.562752 222.101059 36.114204 227.130325 102.624115 228.139832 227.586533 254.152649 80.386917 282.182098 70.239723 END IONS BEGIN IONS TITLE=CCMSLIB00016264739 PEPMASS=290.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BENCYCLANE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCOC1(Cc2ccccc2)CCCCCC1 INCHI=InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3 INCHIAUX=FYJJXENSONZJRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264739 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264739 SCANS=799 39.029945 31.553066 46.071095 248.279434 55.058666 393.211151 58.069084 918.91626 58.074318 93.995255 59.05307 137.908813 65.044266 52.600285 67.058929 72.176628 71.074951 191.109497 79.055534 22.796362 81.073425 32.834759 83.087517 237.129532 84.082573 23.406601 86.097946 815.74469 86.104836 28.891972 91.055504 4401.855957 91.068192 32.736389 95.087082 183.339111 103.055443 57.872849 104.108223 2265.152344 105.070633 1040.883423 109.101578 110.842468 117.071129 46.420464 119.085571 89.884148 165.089783 13.5543 195.039337 13.733498 END IONS BEGIN IONS TITLE=CCMSLIB00016264740 PEPMASS=365.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8576056 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NN1CC(C)(C)C(=O)c2c1cc(S(=O)(=O)C(F)(F)F)cc2 INCHI=InChI=1S/C14H15F3N2O4S/c1-8(20)18-19-7-13(2,3)12(21)10-5-4-9(6-11(10)19)24(22,23)14(15,16)17/h4-6H,7H2,1-3H3,(H,18,20) INCHIAUX=YXNXPCYFPFDZDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264740 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264740 SCANS=800 43.023426 202.865234 59.052521 83.29483 60.047421 139.244324 131.072006 272.806976 145.087769 119.102776 155.074646 68.12516 173.083557 136.037384 173.089523 58.754608 END IONS BEGIN IONS TITLE=CCMSLIB00016264741 PEPMASS=411.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cerm 11956 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)OCC(CN(Cc1ccccc1)c1cc2c(cc1)OCO2)N1CCCC1 INCHI=InChI=1S/C25H34N2O3/c1-3-20(2)28-18-23(26-13-7-8-14-26)17-27(16-21-9-5-4-6-10-21)22-11-12-24-25(15-22)30-19-29-24/h4-6,9-12,15,20,23H,3,7-8,13-14,16-19H2,1-2H3 INCHIAUX=ZOLZLONOVWCZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264741 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264741 SCANS=801 42.040512 55.058567 55.058773 148.921509 56.053501 69.632011 57.038879 62.388287 57.074505 189.34462 80.949036 56.5303 84.082535 4757.053223 91.055687 1057.34021 91.063255 57.482113 98.098946 22.395252 110.096931 129.849579 132.044205 160.689545 148.039551 51.486938 150.054611 95.312241 162.054321 230.027176 180.063171 132.624527 184.169312 184.819046 236.127838 155.385391 239.186142 32.78709 240.100891 202.009048 375.211243 58.9249 END IONS BEGIN IONS TITLE=CCMSLIB00016264742 PEPMASS=482.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Web-2347 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C1Cc2c(C1)c1c(s2)-n2c(C)nnc2CN=C1c1ccccc1Cl INCHI=InChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3 INCHIAUX=SCSIRWUYQVAIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264742 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264742 SCANS=802 43.060661 111.894417 353.063751 252.095901 381.053802 31.625078 428.156647 114.952599 END IONS BEGIN IONS TITLE=CCMSLIB00016264743 PEPMASS=486.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-317180 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO INCHI=InChI=1S/C21H33N7O5/c1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29/h3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30) INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264743 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264743 SCANS=804 28.53809 11.0 46.015423 11.0 112.087944 105.0 139.073792 11.0 149.067352 106.0 187.215668 11.0 191.121185 92.0 223.159424 11.0 224.101669 262.0 225.115753 25.0 239.126862 93.0 241.139633 99.0 257.125061 339.0 285.13092 73.0 314.147339 131.0 315.582611 11.0 428.223419 102.0 486.063934 95.0 486.24527 231.0 644.230408 11.0 803.213623 11.0 820.865356 11.0 827.321899 21.0 1185.365967 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264744 PEPMASS=464.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-317180 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO INCHI=InChI=1S/C21H33N7O5/c1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29/h3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30) INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264744 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264744 SCANS=805 42.040443 95.993401 45.0392 500.839569 55.058472 1681.74353 58.06889 5872.183594 58.075768 117.96891 60.22242 48.555202 73.066971 858.596436 82.067726 99.324203 88.040909 15632.125977 88.05262 254.076859 88.726295 26.093815 89.159805 29.650297 90.978828 21.207588 91.055412 11429.882812 91.063004 141.201889 91.744942 14.010742 91.808784 33.551918 91.923317 13.613848 92.327682 36.751877 98.060928 269.986816 99.094246 69.476944 100.039635 163.721085 100.076775 218.407562 142.085663 560.70874 148.111679 628.408508 150.091705 463.762787 160.096619 10956.311523 160.107727 160.345047 190.122253 284.571198 205.107697 137.040802 217.133301 54.51202 250.144135 120.745827 264.144196 62.995422 320.170837 104.38298 349.197021 89.986816 END IONS BEGIN IONS TITLE=CCMSLIB00016264745 PEPMASS=379.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=doxapram [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3 INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264745 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264745 SCANS=806 43.020119 73.59436 44.058479 63.724396 56.053539 674.492004 58.069355 461.135681 65.041336 255.838776 68.052513 341.563721 77.041031 144.438766 79.057213 164.772888 82.067146 6347.067383 82.07753 39.036346 88.077934 168.625153 91.055573 9905.186523 91.066673 83.0756 96.081924 1870.214355 96.08947 155.164658 97.089859 8106.211914 100.076988 744.854004 103.054382 106.386848 105.07148 1066.850586 115.05468 529.82489 117.070503 1520.459961 117.082047 27.029026 127.053902 83.343819 127.782288 30.223772 128.061859 1651.942871 129.070038 7277.53125 129.078949 280.184113 131.086304 126.97348 143.085678 5128.89502 145.062622 62.269257 152.063507 117.459076 157.064896 235.233231 167.085754 4012.583496 172.111542 36.299545 173.115646 72.583832 178.079971 74.58329 186.12793 242.338623 195.079254 277.890869 200.103409 105.285248 207.117706 413.49707 214.125137 127.21859 217.096649 66.625771 247.111801 42.445774 264.175262 4547.383789 265.168243 112.766861 265.186829 75.741577 292.169495 8159.181152 379.238434 3887.500732 END IONS BEGIN IONS TITLE=CCMSLIB00016264746 PEPMASS=417.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dmp-811 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C23H24N6O2/c1-3-7-20-24-19(4-2)21(23(30)31)29(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-25-27-28-26-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,30,31)(H,25,26,27,28) INCHIAUX=OFYWYKMCRWMPPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264746 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264746 SCANS=807 55.032402 70.13768 68.052513 85.788895 77.040642 72.599747 79.055534 95.243271 80.051605 303.671478 115.053978 231.073715 140.049911 419.472656 141.071701 72.243301 152.062622 88.226227 153.070175 2072.573486 163.053421 224.679367 165.068497 61.79174 165.102219 2002.634155 167.073029 393.22171 178.06514 336.10672 178.077377 2124.486572 180.080917 4034.805664 180.096313 99.033127 183.111115 460.698608 190.064529 2200.986816 195.111923 139.523636 205.07608 689.577942 207.091751 15922.074219 207.110306 11.149229 207.118347 22.185375 235.098099 1531.756226 371.188293 139.577759 END IONS BEGIN IONS TITLE=CCMSLIB00016264747 PEPMASS=392.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=memogain [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C24H25NO4/c1-25-13-12-24-11-10-18(28-23(26)16-6-4-3-5-7-16)14-20(24)29-22-19(27-2)9-8-17(15-25)21(22)24/h3-11,18,20H,12-15H2,1-2H3 INCHIAUX=JKVNJTYHRABHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264747 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264747 SCANS=808 44.055614 180.333206 56.054893 90.111877 58.068993 352.967865 77.040741 1390.81311 77.045906 110.718086 91.055191 228.779739 93.0718 106.658142 105.034042 2907.09668 105.043709 182.652557 115.053749 53.474602 132.081665 59.829166 137.061325 46.919212 152.061188 73.319221 165.071564 161.041809 169.064743 163.626495 175.073715 71.368256 181.061462 85.028641 181.067078 151.74292 181.099792 311.841583 182.072678 445.282928 182.110291 93.151558 183.043594 287.878387 185.096344 81.320641 189.091934 118.399635 191.088211 233.602966 197.056335 101.069359 197.061676 52.647499 197.094131 71.81311 198.067169 1554.681274 208.090164 51.404583 209.097198 799.743652 211.073288 63.481361 213.091293 3362.543457 214.086166 33.069786 227.106461 99.371101 239.107239 168.281097 241.121765 84.513405 253.12468 62.359795 255.125153 72.055298 270.148987 561.811523 392.188202 50.098278 END IONS BEGIN IONS TITLE=CCMSLIB00016264748 PEPMASS=397.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1807642 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(Cn3c(SCCCC(=O)O)nc4ccccc43)csc2ccc1 INCHI=InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25) INCHIAUX=YSOMBHFITHOMPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264748 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264748 SCANS=809 91.055542 231.234711 115.055214 466.701202 117.070465 571.33313 127.056221 89.260445 128.062454 1430.04834 159.02684 814.15033 160.959091 23.719517 161.041855 64289.785156 161.057602 242.177994 161.420731 14.899828 161.869385 23.020035 161.914993 20.899828 162.027908 17.839724 162.241852 11.469948 162.965866 28.550087 163.036743 1370.553833 END IONS BEGIN IONS TITLE=CCMSLIB00016264749 PEPMASS=356.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vidofludimus [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1 INCHI=InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XPRDUGXOWVXZLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264749 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264749 SCANS=810 43.024281 88.573868 55.058903 460.944672 65.04203 1426.863647 67.057259 2941.569824 67.066597 71.609962 67.823883 20.174959 69.036751 164.155441 83.050941 1117.423462 93.034843 810.829773 111.04496 844.562012 121.030075 91.917694 139.039124 4418.127441 140.046494 136.800003 155.073227 265.239685 166.06514 57.872864 171.07991 115.205833 175.076248 75.939156 183.068283 194.073868 185.063568 110.280708 198.092087 299.274323 203.075897 209.593399 216.081894 482.020782 218.097702 3530.966309 238.108276 61.521862 267.110107 80.729851 282.130249 75.313683 295.098755 105.115189 310.124847 1288.533325 338.118317 897.81366 338.136353 23.882908 END IONS BEGIN IONS TITLE=CCMSLIB00016264750 PEPMASS=455.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=halcinonide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1 INCHI=InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3 INCHIAUX=MUQNGPZZQDCDFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264750 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264750 SCANS=811 43.023739 288.169739 59.052502 320.293732 67.057129 108.09259 76.98024 432.559631 79.056931 114.538445 81.071907 225.449173 83.05072 280.890045 91.05661 336.047394 93.070938 172.795532 95.086655 248.779572 97.066162 432.47229 101.041 272.505371 105.070496 779.965271 107.050148 149.142914 107.086357 211.200897 117.069481 145.087357 119.086319 239.72554 121.065285 1056.293945 123.079887 199.846237 131.086212 592.848145 133.065811 108.085693 133.100784 228.188766 135.081253 281.702942 142.078476 35.909069 143.086334 56.071648 144.089737 102.466797 145.064285 182.608429 145.100937 385.601288 147.080048 175.837418 156.09285 49.604855 159.080429 310.339203 161.09552 381.537354 162.107574 59.771008 163.112747 377.115448 167.082718 87.949295 169.104416 95.898598 173.098007 237.657471 181.103165 212.707916 183.117752 240.806 185.131393 203.868835 189.094177 343.035004 193.09964 95.431801 197.034515 158.91954 197.097885 73.045464 197.130035 80.31469 207.119293 161.141632 209.132996 227.795532 211.107513 60.344444 223.14769 141.384674 225.125381 270.918762 227.148148 229.102402 235.050583 65.066414 240.150452 115.812897 245.154495 172.313019 246.139267 81.807663 249.165588 106.477264 254.161514 75.674843 255.137299 180.569855 259.151031 66.319923 264.149689 156.840042 269.15332 132.354919 277.060272 78.202812 295.168915 117.557724 305.153168 64.400383 317.128387 200.690552 319.121979 121.071648 323.163086 99.020943 331.144958 95.832184 341.132385 441.529236 359.142761 354.24588 375.173584 144.223755 377.151611 608.989502 379.149597 208.769348 437.193787 152.160919 455.199615 1366.349731 457.200043 483.027527 END IONS BEGIN IONS TITLE=CCMSLIB00016264751 PEPMASS=545.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etalocib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O INCHI=InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37) INCHIAUX=YFIZRWPXUYFCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264751 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264751 SCANS=812 109.046684 232.283234 121.06411 70.937653 175.088638 79.101982 177.070587 124.64872 184.068359 88.167137 213.055222 301.172729 213.065979 86.0 217.068375 393.963165 225.054916 259.968781 227.084915 196.501404 230.072525 68.844177 244.091232 341.053741 245.096924 2067.717773 253.085327 874.946045 255.101456 3731.488037 265.120239 92.229485 267.100555 275.736481 273.128632 1414.507446 295.133453 1606.592896 334.287109 54.668537 527.220886 471.97168 END IONS BEGIN IONS TITLE=CCMSLIB00016264752 PEPMASS=406.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL416411 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1 INCHI=InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3 INCHIAUX=OHLMRBMVXRKABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264752 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264752 SCANS=813 39.029945 117.364204 41.045498 237.805862 67.05748 171.960739 77.040939 233.691193 79.057587 251.172668 81.07164 34.854012 83.087814 149.11409 89.039284 179.564636 102.047638 104.161171 103.055397 2821.251465 115.05629 178.131882 125.015427 3598.734619 127.013138 455.199341 127.054161 599.986328 128.062317 919.476013 130.077713 275.355316 131.070206 175.05336 137.015442 409.363129 138.995285 739.795532 139.009857 88.934059 139.03125 3994.227539 141.028778 277.062256 142.077682 143.11409 144.094193 120.967026 145.065781 71.821037 149.041183 174.501297 151.031693 155.722122 151.05452 131.975922 153.045654 428.052277 153.070892 484.453613 155.05928 347.37204 163.031738 1304.523926 165.046036 205.387207 167.085281 190.79068 169.096024 142.713226 175.031296 164.519089 179.063309 154.662476 181.060654 244.14859 183.059769 169.237076 198.07634 115.949242 199.055313 587.150146 201.058563 703.899719 202.075378 94.304558 213.073395 32.465725 213.092941 103.567245 214.066132 2018.112915 216.082291 1279.118042 218.09079 67.465729 224.087143 318.694366 226.064575 139.596527 227.075302 288.482758 230.096466 266.223419 237.073242 126.829933 238.066559 2105.314453 238.107254 90.406075 239.050949 52.026684 241.090546 398.133423 243.103912 346.652557 250.102783 173.635788 251.085815 169.382004 251.112503 265.145996 252.082397 8032.999023 256.113159 589.858154 264.079926 87.534271 264.118378 573.200989 265.103058 106.229721 266.07312 92.271584 266.096893 3995.430176 277.101562 383.986481 279.104797 1047.965942 281.121124 7541.080078 283.109039 114.856613 294.128571 4768.099609 295.113007 209.205643 297.110931 52.626896 314.097321 1492.306885 322.078094 214.443817 324.062897 84.593925 325.069458 79.313446 326.105957 134.09523 328.112915 1237.52417 329.120605 2649.80249 335.051727 491.784485 336.099243 165.415436 338.077271 414.115814 340.114685 123.883301 341.120789 229.14859 347.062744 317.129639 348.059204 11831.726562 348.077271 177.143982 348.449158 27.695446 350.056091 1977.743408 350.074341 3797.405273 350.092163 270.728058 356.145081 1212.470459 362.075195 1172.829712 363.082336 10375.876953 364.069427 167.960739 364.089355 16840.369141 370.158661 370.957062 371.166992 558.569763 374.087555 318.805847 374.111206 481.703918 376.089844 2922.437012 376.159821 65.65358 378.140076 296.11676 389.112854 386.828857 390.105316 2093.965332 391.11261 2575.745117 393.109222 516.376099 404.127045 74.692841 406.136627 17206.398438 406.442688 10.26269 408.157715 82.781784 END IONS BEGIN IONS TITLE=CCMSLIB00016264753 PEPMASS=403.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulforidazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCCC1CCN1c2ccccc2Sc2c1cc(S(C)(=O)=O)cc2 INCHI=InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=FLGCRGJDQJIJAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264753 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264753 SCANS=814 29.463438 21.869181 41.038975 16.653215 42.034119 233.810547 44.04982 598.187073 55.054546 808.699402 56.049362 88.455704 58.065147 4244.273438 58.899864 16.281906 67.055145 210.744919 69.071228 66.356743 70.065079 4955.318848 70.073479 122.577187 71.035927 22.476753 71.072708 45.518925 72.081238 76.617767 77.038582 40.338051 82.06572 192.700104 83.073586 247.193649 83.085114 316.230377 84.080322 1708.879028 84.087227 32.935284 95.084892 321.480743 97.095535 28.470598 98.096352 45439.601562 98.106796 469.503143 98.660362 18.071407 98.668091 33.160011 98.748085 30.609055 98.821495 30.382923 98.849556 19.090771 98.887604 11.199361 98.898918 10.842881 98.991707 10.637299 99.038933 15.445415 99.092865 121.176903 99.32531 10.156895 99.45295 12.678256 123.08255 14.088653 126.127602 14859.462891 126.140175 150.82666 126.147583 46.704475 127.139519 96.579178 167.072968 199.333374 179.073685 124.845329 210.047287 15.209697 211.045059 692.015747 226.070679 42.022411 227.069077 24.352989 237.058609 61.330708 258.058868 180.02832 277.021271 85.849396 290.030487 2539.422852 290.048065 44.954662 291.0242 88.061882 292.02475 152.511154 302.028839 69.34948 316.045898 84.858284 324.164124 25.307011 403.15036 5114.58252 404.150085 79.157776 404.171234 31.300713 404.552734 33.99728 405.146332 423.452789 END IONS BEGIN IONS TITLE=CCMSLIB00016264754 PEPMASS=507.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SAR-150640 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccc(C2CCC(NCC(O)COc3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1 INCHI=InChI=1S/C25H34N2O7S/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3 INCHIAUX=WCPJDRQPTLGHOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264754 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264754 SCANS=815 44.050892 91.548431 56.049435 2469.786621 58.065033 235.937775 68.058434 118.635422 74.06002 2908.045654 77.038727 83.831444 79.054283 944.094727 81.07016 2332.80957 91.053909 4668.981445 91.059486 25.539026 107.049278 1409.248413 109.051552 99.956497 115.05304 64.314728 117.069618 2474.365723 117.076782 94.070221 118.040344 123.848457 119.084869 5307.108887 123.042564 85.079834 124.038116 434.845276 125.046989 3744.246094 126.056206 456.984436 126.136909 42.931553 129.069 1155.371216 131.047684 220.818756 131.08812 148.955902 135.043442 4058.510742 135.05368 97.000587 135.063293 181.046936 135.079895 326.096741 137.04599 1003.477966 142.075684 63.890118 146.034348 266.207275 149.059662 239.5009 151.062576 1880.74231 157.101639 164.851608 159.116455 113.673714 162.055893 437.837555 163.062561 3254.184326 163.075378 5318.925781 176.083939 125.519089 179.08168 76.633133 180.089218 1813.909546 181.073502 675.82074 185.096405 463.330627 198.099731 2183.711426 203.106628 1706.951294 204.032608 257.852203 231.140808 672.398743 242.048401 1123.674683 246.148376 1541.871338 260.164001 975.981506 277.084595 3420.22583 288.195862 281.981384 304.191742 631.351929 507.215393 918.578186 509.196564 54.726139 END IONS BEGIN IONS TITLE=CCMSLIB00016264755 PEPMASS=338.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160291 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc2c(cc1)c(N1CCN(CC3Cc4ccccc43)CC1)no2 INCHI=InChI=1S/C20H20FN3O/c21-16-5-6-18-19(12-16)25-22-20(18)24-9-7-23(8-10-24)13-15-11-14-3-1-2-4-17(14)15/h1-6,12,15H,7-11,13H2 INCHIAUX=PNDQKXNDZMRPAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264755 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264755 SCANS=816 38.015995 29.535412 39.023373 63.980751 44.049686 66.427139 56.050488 121.108803 65.040306 198.289154 70.064445 114.843231 77.038948 100.73954 81.044502 68.284782 82.065346 47.127064 83.028839 199.22493 83.059547 310.213043 84.068382 516.665283 89.03849 118.882896 91.054123 17933.125 91.0625 90.437492 91.066872 127.77108 91.562462 13.583866 91.741814 15.940089 98.083733 31.119576 105.070389 221.143036 110.040459 22.84671 111.089882 50.475204 115.054161 31313.667969 115.06601 306.213715 115.075775 22.611229 115.364708 15.371562 115.742889 10.478504 115.755157 17.009916 115.765251 12.197786 115.786209 24.465292 116.396675 27.592638 116.800507 15.023335 116.845062 26.952425 116.91172 16.315254 117.008926 21.674236 117.036331 38.833675 117.057449 119.335953 117.069702 45717.734375 117.080132 15.800442 117.082283 138.995407 117.500923 19.660467 117.573738 15.671437 117.726921 17.287441 117.863831 32.781788 118.085678 18.806887 119.085907 64.792938 124.053261 31.640003 131.072189 123.357506 135.048798 42.247864 137.02565 99.510674 138.035019 239.936188 144.08284 66.268524 146.095993 104.818748 150.033829 23.5065 152.049728 147.599045 158.095383 48.563889 160.111572 92.260086 170.096542 44.327175 178.054443 46.639847 179.061401 544.981384 205.082031 54.120529 219.0793 72.671761 220.089371 70.83902 222.104416 391.656128 234.104904 102.602203 295.124847 65.883804 338.163605 265.859131 END IONS BEGIN IONS TITLE=CCMSLIB00016264756 PEPMASS=312.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talsupram [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21 INCHI=InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3 INCHIAUX=FKHYYOUFMJBLAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264756 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264756 SCANS=817 39.023167 29.709944 41.039181 53.823235 44.979507 28.831915 46.994881 119.433769 53.038509 37.82798 55.054489 49.169533 61.010696 3238.35791 61.019073 10.253105 64.190834 31.360397 65.038826 314.776367 69.069893 44.413441 73.009613 72.985916 77.039078 497.970306 79.053764 606.666199 85.010368 39.62965 87.026138 363.758453 89.041702 24.27326 91.027779 61.208294 91.040016 39.176895 91.054047 13352.149414 91.061974 203.454941 91.069023 120.020081 91.77166 11.413146 93.07119 41.768356 103.054184 648.820435 105.069687 5259.868652 105.07769 40.628395 109.099815 53.961189 115.054169 896.483704 117.069443 2572.704102 117.080467 72.639717 119.085045 487.801147 127.054535 486.315552 128.06189 2243.883301 128.074524 60.523289 129.069275 2598.364502 129.094406 11.372379 130.077774 166.620346 131.085495 1736.878784 137.040573 83.996948 141.069458 1635.24939 142.080414 115.156761 143.085449 4639.424805 145.063339 91.015038 152.063751 47.11742 153.069138 181.348984 154.077789 909.575256 154.08754 82.857323 154.094635 35.335667 155.059891 31.558735 155.076859 27.965185 156.094955 117.805443 157.111099 55.101734 163.057999 548.554749 165.069214 243.241302 167.085922 229.090546 169.100662 2571.186279 169.112701 14.255648 175.05864 173.542603 178.077576 543.784363 181.102188 108.499672 189.07045 132.919388 190.077927 260.457489 191.084793 922.91156 202.075104 53.45808 203.080414 35.217991 203.087708 745.351562 205.101471 4150.066895 205.118164 66.109604 206.101807 61.495213 206.120804 82.801514 215.08757 71.345856 217.10144 618.1203 218.1017 12.506953 219.11618 2138.616455 219.252487 10.699837 221.132858 2111.177979 221.146774 25.298704 224.06723 65.981216 232.125443 1547.305664 232.138596 107.942322 247.143784 23.418653 247.149139 2189.247559 247.166702 52.847855 266.112366 1199.652222 267.108215 60.354942 281.135834 6169.286133 281.154602 66.244881 281.377411 10.623897 282.144409 162.702087 END IONS BEGIN IONS TITLE=CCMSLIB00016264757 PEPMASS=524.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Idoxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 INCHI=InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3 INCHIAUX=JJKOTMDDZAJTGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264757 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264757 SCANS=818 37.007427 156.503403 39.023193 257.660217 41.026417 258.018341 41.039001 818.03833 42.034321 1583.191895 43.042183 1766.605835 43.055244 122.398521 49.89397 72.029884 52.275879 132.74881 54.033684 116.678551 55.054462 8868.741211 55.061207 177.548523 55.634136 73.585205 56.037762 93.467751 56.049488 27944.515625 57.045685 90.351334 58.064522 550.277344 66.072693 93.262726 67.05439 139.463013 68.04937 355.41214 69.070053 5452.419922 70.029297 125.16938 70.064911 41907.042969 70.075081 741.515991 71.066277 164.579376 71.083992 328.719879 72.080902 3714.343262 81.069443 379.399567 84.080833 12868.222656 91.054321 2592.952881 96.080566 3195.424805 98.034683 71.671745 98.096687 137809.90625 98.108032 2556.185059 98.384575 150.006805 98.390862 92.52903 98.648071 63.035652 99.092857 231.338821 99.105751 154.730026 99.117577 70.963921 103.053215 118.836388 104.061775 172.368637 105.069817 758.593628 107.048622 844.960632 115.053741 290.457245 116.063377 64.513908 117.069069 248.896149 119.081047 134.427368 128.061569 577.471436 128.075531 79.12899 129.069138 782.770569 130.040924 83.695862 131.050232 126.883583 143.086639 140.12323 147.083115 307.458588 155.088364 90.467751 165.069336 241.094376 166.076874 352.777679 170.075119 101.836388 171.079285 260.997925 178.07843 109.081802 179.085876 138.093338 184.771744 65.415825 191.085464 1664.581299 203.086395 189.092316 204.092834 187.595718 205.10112 868.053833 206.109482 5180.722168 207.078354 305.346588 208.09024 203.368637 209.09848 409.910004 216.951538 598.526672 220.084045 159.643936 221.091431 283.773926 222.105087 267.801788 230.966904 421.005768 233.096436 225.496597 234.102493 225.925003 235.111801 239.35643 236.115845 154.33876 241.101471 152.767166 244.122849 199.515976 248.120773 162.098083 249.12706 570.593994 255.117966 244.668045 269.096924 242.046387 269.133301 378.264771 270.104218 138.450439 270.139099 154.133728 283.109619 237.884827 283.148956 85.608284 292.978363 238.979553 292.986908 162.061874 297.126373 531.202942 297.139648 68.549553 298.134613 807.829285 308.978027 90.690086 311.141968 410.908478 312.147919 110.04142 325.158112 94.011536 326.165558 582.830933 332.976074 82.304138 334.993896 427.748535 370.022156 82.61982 383.027466 79.929733 396.000824 206.147339 424.032257 538.232483 425.038025 479.091522 426.045135 292.050842 435.059753 202.860504 438.04364 79.859467 453.070221 1574.187622 524.144104 39833.464844 524.172913 331.060364 END IONS BEGIN IONS TITLE=CCMSLIB00016264758 PEPMASS=373.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ecenofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CC(N)C1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n1)C2 INCHI=InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27) INCHIAUX=WNVIWAUAXKEKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264758 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264758 SCANS=819 77.038528 1911.745239 79.054291 571.597229 81.070274 714.72821 81.078484 31.433834 91.054146 1091.739014 93.069901 736.598999 94.064629 184.153793 105.045647 31.433834 109.089195 102.253342 129.047165 90.849098 136.04068 52.767822 151.054321 196.467529 152.037445 65.158394 163.027222 44.122868 164.038361 145.980133 164.061203 69.647964 178.053955 81.416412 179.048218 335.102753 180.056885 738.742065 190.07785 104.507233 192.060043 224.942551 195.055511 47.492981 203.060944 203.604675 204.053375 132.923477 205.077988 89.198647 216.055267 52.557041 220.087814 1728.670166 231.068466 40.788593 232.087311 429.688812 243.082367 58.822777 244.088058 211.457184 258.069397 208.598801 270.105255 204.872742 272.078369 21.11248 272.118622 61.352013 284.119965 276.374237 292.145569 138.257187 312.150208 1079.475952 312.163513 38.078762 329.179443 24.914728 338.128143 62.919632 355.155701 978.19635 356.138306 270.985107 373.164795 48.557022 END IONS BEGIN IONS TITLE=CCMSLIB00016264759 PEPMASS=425.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MCHr1 antagonist 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1 INCHI=InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28) INCHIAUX=HHCYCBKPWYJVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264759 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264759 SCANS=820 51.02351 385.185547 77.038712 5833.628418 79.054092 4315.932617 79.459839 15.559768 103.474564 59.096737 105.033188 3001.024658 105.045525 115.61853 107.050056 265.361877 108.053963 92.43261 135.043915 92619.023438 135.057434 1014.186829 135.20726 31.350485 135.381744 102.542831 135.389786 59.481834 135.587387 31.253124 135.607712 11.980803 135.719696 16.947359 135.877625 36.416458 135.922455 28.96928 135.933884 36.451645 135.942383 48.77412 135.957062 10.852011 135.980881 14.864218 136.112152 88.678932 136.184738 40.659115 136.253708 18.714188 END IONS BEGIN IONS TITLE=CCMSLIB00016264760 PEPMASS=437.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7376048 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)O)cc2 INCHI=InChI=1S/C27H24N4O2/c1-4-24-30-25-16(2)13-17(3)28-26(25)31(24)15-18-9-11-22-19(14-18)10-12-23(29-22)20-7-5-6-8-21(20)27(32)33/h5-14H,4,15H2,1-3H3,(H,32,33) INCHIAUX=DNGCOPYVPFRMSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264760 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264760 SCANS=821 140.04718 158.605576 161.094177 96.630249 176.117279 1174.263184 192.082001 84.795929 203.076859 58.859413 216.084305 51.772633 218.09639 4199.838379 262.085876 3037.217529 419.185333 746.157898 END IONS BEGIN IONS TITLE=CCMSLIB00016264761 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cediranib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCCC2)cc2ncnc(Oc3c(F)c4c(cc3)[nH]c(C)c4)c2c1 INCHI=InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3 INCHIAUX=XXJWYDDUDKYVKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264761 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264761 SCANS=822 42.033413 134.439453 55.05442 157.546875 56.049919 90.30423 70.064842 365.911804 84.043686 64.978401 84.080841 15883.479492 84.091805 137.766281 85.089203 62.320179 112.102669 69.307137 112.111847 31236.113281 112.123688 272.509613 112.201988 16.986181 112.381966 17.637289 112.780403 24.51186 112.796928 50.845634 113.109138 65.282341 113.233437 23.756323 162.070221 49.069477 340.109924 85.615059 END IONS BEGIN IONS TITLE=CCMSLIB00016264762 PEPMASS=323.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O INCHI=InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20) INCHIAUX=MYNMGQGXYYHMEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264762 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264762 SCANS=823 57.069645 415.703491 160.075363 75.550247 232.170197 101.323776 238.020828 108.490517 267.062378 705.37085 323.123718 1306.077759 324.120056 94.919586 END IONS BEGIN IONS TITLE=CCMSLIB00016264763 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KUL 7211 racemate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H23NO5/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23) INCHIAUX=KKXPBQQLKHBRDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264763 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264763 SCANS=824 77.038933 831.278442 77.045776 37.754158 79.05439 600.458862 91.054359 703.770325 93.069664 630.376953 95.049782 154.262405 103.053566 3050.131836 105.069862 3385.536133 107.049011 268.212952 109.06488 141.999847 119.047173 74.098351 121.064323 5678.376953 131.059799 503.390106 133.064911 2969.836182 135.081207 149.639481 179.070053 5647.331543 179.089722 86.196701 328.154114 882.168335 END IONS BEGIN IONS TITLE=CCMSLIB00016264764 PEPMASS=308.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8989364 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(Cn2cncn2)CC2c3c4c(c[nH]c4ccc3)CC21 INCHI=InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3 INCHIAUX=AIBHLZVVPXCTKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264764 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264764 SCANS=825 39.02367 153.441986 41.039047 120.863724 44.04995 1260.992676 67.054291 153.261505 70.039619 431.209961 70.065193 829.186035 72.080948 1544.900635 77.039421 98.281769 84.080551 1031.066284 91.054848 160.29834 94.064713 89.85083 96.081108 921.959534 110.071815 193.792877 110.09687 85.852669 127.053154 357.333344 129.069244 592.826904 130.065109 2422.646729 141.069061 485.763763 143.072632 183.018417 153.071106 404.369781 154.064697 6953.772461 155.061035 95.4291 155.084503 101.85083 155.937057 10.714549 165.071472 1056.769897 165.111008 185.891342 166.067551 106.005524 167.07309 4466.332031 167.083389 317.075531 170.09642 906.030029 179.086609 783.965088 180.081696 1999.419678 182.096359 273.741821 192.080429 1409.872192 193.088821 2393.77002 196.112091 3206.418213 197.107208 868.480713 206.097305 223.335175 208.112106 11704.998047 208.126266 75.143646 224.128891 170.423569 224.14743 32.988949 238.1409 89.141808 239.154068 3213.696289 306.172577 153.607742 308.187012 7185.816406 308.208832 110.580109 END IONS BEGIN IONS TITLE=CCMSLIB00016264765 PEPMASS=355.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neraminol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NCCNCC(O)COc2c3cn[nH]c3ccc2)c(C)ccc1 INCHI=InChI=1S/C20H26N4O2/c1-14-5-3-6-15(2)20(14)22-10-9-21-11-16(25)13-26-19-8-4-7-18-17(19)12-23-24-18/h3-8,12,16,21-22,25H,9-11,13H2,1-2H3,(H,23,24) INCHIAUX=QKSHPHAGYABOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264765 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264765 SCANS=826 41.026394 123.528847 41.038639 149.390625 42.033985 691.636597 43.043427 95.12912 43.055687 85.579369 44.049297 416.460541 55.054653 361.059998 56.049469 12229.682617 57.05732 517.410767 65.039299 211.454666 67.041206 121.090744 70.065514 431.892151 71.048607 186.477936 72.08062 278.253296 74.059853 434.190613 77.039055 548.092529 79.054482 674.9021 80.04953 454.210602 82.065384 923.96283 84.080711 2811.045166 86.061188 143.009247 90.032883 153.845139 91.053925 773.979797 92.049644 425.098969 93.069626 80.130989 100.057281 86.829468 100.075638 19098.259766 100.091133 41.725647 103.054352 357.851196 104.048836 129.702286 105.044022 306.95932 105.069672 3506.188232 105.079445 209.150803 106.06488 58.166286 106.070213 116.246696 107.05941 482.326141 107.085785 92.591156 108.044029 45.110085 116.061119 132.542572 117.044785 417.799835 117.057449 119.055374 118.064819 1768.174316 119.086586 243.292252 120.080223 2596.895264 121.101135 56.137775 128.048813 402.720276 131.073532 152.536316 132.080276 673.728699 133.040665 247.495407 133.073853 76.172478 133.087677 1585.776855 135.055145 1719.497192 135.061401 190.06337 145.050644 45.072918 145.076004 2069.224854 146.059067 290.959778 147.055267 1173.066772 148.111771 8151.903809 148.128372 19.942087 155.060562 170.414886 159.067947 49.109486 161.069977 586.088867 172.06398 71.86499 173.071136 3938.926514 191.080063 242.845749 208.108826 278.12854 216.111862 181.852814 234.123642 12551.709961 234.13475 315.371094 234.148254 31.773493 235.148849 63.280621 235.376266 26.608776 END IONS BEGIN IONS TITLE=CCMSLIB00016264766 PEPMASS=383.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eletriptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2 INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3 INCHIAUX=PWVXXGRKLHYWKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264766 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264766 SCANS=827 42.033909 1081.280884 55.055855 134.766907 67.051178 147.141876 70.065163 240.300629 82.065132 2658.74585 82.077118 35.685093 84.039497 62.245499 84.047028 31.969404 84.080971 145256.71875 84.091972 4105.675293 84.346283 464.059479 84.35202 408.378021 84.582405 19.919239 84.684204 19.166037 84.697548 48.590038 84.715378 27.164902 84.722031 39.820374 84.834564 58.693615 84.868645 36.602028 84.922218 46.219383 84.930794 13.013758 84.952042 41.145199 84.95739 85.801613 84.973251 32.47517 85.079071 532.560242 85.093666 100.81134 85.234894 14.585859 98.097153 517.405029 128.060501 100.223465 144.081009 1515.605225 144.09819 98.513214 154.065536 111.476517 210.128784 106.699562 353.136627 96.175507 383.178375 991.885315 END IONS BEGIN IONS TITLE=CCMSLIB00016264767 PEPMASS=378.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRX-03140 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2c1scc2 INCHI=InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24) INCHIAUX=SCHKZZSVELPJKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264767 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264767 SCANS=828 39.022903 103.9664 41.03878 94.547554 44.049675 69.254356 55.052513 61.908291 58.065228 3492.676758 59.049068 110.009544 68.997742 115.97123 69.069588 95.992569 70.065285 160.202957 80.049042 61.445946 84.081902 109.044586 86.096268 2375.061768 96.079994 134.013504 98.005959 373.528503 98.096344 15804.53418 98.10878 97.502716 99.018951 25.4132 99.109749 23.247427 112.112656 166.774185 124.112839 156.476486 126.000755 409.331543 126.011017 11.667363 126.053337 97.302307 126.127419 22720.595703 126.139687 185.104782 127.013451 55.599636 143.154053 20393.900391 143.164703 173.111511 144.029938 26.572689 144.083755 30.035231 144.210281 26.512526 147.124619 13.296696 166.030396 23.410685 168.011017 67.839256 169.133545 1183.202271 169.145844 19.735651 193.006454 703.629883 193.990448 8129.924316 195.004852 107.039268 210.057022 107.404968 212.001419 152.633545 223.016663 3477.303467 236.037094 3191.63501 250.930283 22.741272 251.048889 6195.174316 253.044403 40.295177 265.064331 2149.904053 265.076202 47.560665 292.977448 36.328609 293.095428 13122.635742 293.114594 142.729614 295.091736 295.187927 336.136566 341.764679 378.150787 41.821503 378.184021 6951.501465 END IONS BEGIN IONS TITLE=CCMSLIB00016264768 PEPMASS=357.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfabrom [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Br)c(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 INCHI=InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17) INCHIAUX=KWXCNODTHBHSIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264768 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264768 SCANS=829 65.038284 1864.530273 68.049316 90.034859 80.049133 422.057953 92.04969 5517.939941 94.064819 237.0 105.930695 81.906342 106.051849 130.552292 108.04425 4046.734619 131.944107 76.86602 156.011139 1600.519775 159.974564 87.26796 199.978836 257.311615 201.997253 1917.244385 203.995926 549.281006 263.942719 1236.870117 265.941742 260.036957 291.023743 238.909668 357.001129 235.994537 358.994293 78.818138 END IONS BEGIN IONS TITLE=CCMSLIB00016264769 PEPMASS=477.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-00489791 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1nc(C(=O)NS(C)(=O)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2 INCHI=InChI=1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24) INCHIAUX=ZUHZNKJIJDAJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264769 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264769 SCANS=830 45.03373 2490.311035 55.054596 44.163433 57.045399 102.642342 58.028866 48.61031 58.064903 278.984589 59.049694 142.068207 65.038338 69.787018 66.041901 38.521641 69.045052 36.052597 73.064957 404.017242 78.033516 49.461922 80.012512 35.181416 85.076721 260.478638 85.084824 35.74271 92.049347 1940.431885 93.057228 330.264069 94.038841 49.852634 108.056343 35.240074 108.068733 300.752411 110.059372 364.486908 119.060883 395.547363 120.05545 53.859509 121.048492 60.386864 121.075821 160.326019 122.070274 119.107697 132.068863 32.878487 133.075668 182.957245 134.070892 501.825134 136.075684 117.40255 138.087723 43.595661 143.059723 193.437241 147.066269 53.81871 148.085693 203.65065 149.078949 61.630192 158.071503 182.350708 170.071091 229.861542 170.080093 28.761183 172.063354 29.128551 172.087936 63.852856 174.074387 33.013504 174.077957 56.402691 174.103409 37.266159 175.075577 28.512594 175.099655 131.311111 177.113403 66.789825 186.08847 252.362885 187.073547 114.625168 187.098434 363.882477 192.105179 47.294224 195.065903 36.941006 196.089813 37.237114 197.080627 72.476555 198.065582 173.90741 198.069748 69.610863 198.078293 97.340782 199.062531 31.468269 200.056244 35.168015 200.081268 87.290634 200.093292 69.537247 201.086182 45.789997 202.108688 53.679356 203.102356 107.498657 210.076523 28.046946 212.092987 122.966148 215.102783 31.953362 215.129349 614.473328 216.110184 79.113068 224.089691 30.504162 225.098816 42.052361 226.109131 90.774284 239.101547 41.375919 239.117615 33.173103 240.129578 46.03067 251.093933 64.000641 253.093811 30.314735 253.114471 62.354141 254.139191 40.129238 255.134445 147.920151 257.150177 59.041035 267.135864 215.823273 268.130402 76.224831 269.15213 68.245193 270.158112 37.230995 279.120819 363.65686 280.128357 55.682354 281.150543 126.00663 283.165894 81.663139 293.124084 77.091888 294.146912 78.598694 295.093018 33.542484 295.152527 31.261314 296.164703 36.882896 297.168823 216.22377 308.148315 38.508331 308.161835 980.184509 308.170746 47.445091 309.158356 135.646317 310.140869 2520.602783 310.177338 387.077026 310.188538 40.150974 311.13385 95.159416 324.192383 49.87101 326.170593 28.217661 328.151093 80.697449 336.140869 105.859993 336.156952 5576.558594 336.175842 61.216125 337.172546 37.89183 338.15448 60.9268 338.175568 70.904854 339.189697 71.862938 354.160614 43.686813 354.166595 902.543152 354.199127 59.747482 355.16153 42.953709 356.217194 89.411133 356.223724 60.783211 357.232422 41.997856 381.214844 436.385773 382.175354 31.14274 382.198303 24372.140625 383.140533 27.590534 399.224213 309.434784 400.208405 2855.713379 477.195038 31.084833 477.202576 1021.040527 478.193909 59.076435 END IONS BEGIN IONS TITLE=CCMSLIB00016264770 PEPMASS=440.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=10-Deazaaminopterin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1 INCHI=InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27) INCHIAUX=LGFLRHWJJKLPCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264770 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264770 SCANS=831 108.05574 119.275345 109.199364 47.468033 118.041245 358.23645 133.051193 534.443726 148.06131 307.624725 175.072449 19436.996094 175.08548 173.979843 176.191589 10.636232 265.11908 362.050964 293.114471 17325.412109 293.131683 65.633354 294.878479 20.730415 310.141449 335.817383 311.124664 7261.416016 312.499237 30.549252 334.17865 192.733292 394.162476 1193.193848 396.179321 272.558167 422.158325 433.251801 440.168182 7692.307617 441.865448 15.273906 END IONS BEGIN IONS TITLE=CCMSLIB00016264771 PEPMASS=327.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5856881 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1 INCHI=InChI=1S/C20H26N2O2/c1-15(2)22-13-16(8-9-20(22)23)12-21-11-10-17(14-21)18-6-4-5-7-19(18)24-3/h4-9,13,15,17H,10-12,14H2,1-3H3 INCHIAUX=UHSRTNOSWQFEHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264771 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264771 SCANS=832 53.004074 49.200127 53.038475 1367.191406 79.017784 120.025459 80.04937 3769.239502 81.032227 194.223587 108.044212 29987.046875 108.054558 221.548019 150.09079 3578.013428 END IONS BEGIN IONS TITLE=CCMSLIB00016264772 PEPMASS=346.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CRISNATOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CO)(CO)NCc1c2ccccc2c2ccc3ccccc3c2c1 INCHI=InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20/h2-12,24-26H,13-15H2,1H3 INCHIAUX=SBRXTSOCZITGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264772 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264772 SCANS=833 202.079163 48.692593 215.087128 17.085745 226.077606 1304.439087 226.093155 33.236069 239.085068 1552.694336 240.077988 32.960506 240.107025 12.368117 241.048553 43.670849 241.101395 39990.609375 241.120026 244.875229 241.150345 19.562426 241.430267 25.129234 241.560974 13.618439 242.120148 15.922963 242.13237 19.268312 242.156815 12.506622 242.208878 12.112269 242.294968 30.548344 242.408691 23.332548 242.544815 15.575771 242.586365 20.709072 242.893021 21.041555 243.097046 14.576853 243.375473 25.670242 411.960602 14.750522 END IONS BEGIN IONS TITLE=CCMSLIB00016264773 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHA-690509 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1 INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22) INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264773 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264773 SCANS=834 39.022667 91.351006 41.038631 68.696648 42.034103 105.010368 43.018253 104.025154 43.054394 134.586441 58.066494 69.670601 58.995029 179.927521 59.990551 39.649574 67.053894 154.411682 77.037987 477.572876 79.054977 89.588913 84.080635 129.235855 91.05423 418.144104 93.057198 212.003571 93.069466 590.046997 101.016663 4181.637695 101.031273 56.497494 101.041115 28.751234 102.014824 182.578232 102.044266 86.987572 103.053589 1232.602661 104.049858 91.650887 116.052361 28.657431 118.064232 290.049927 120.035873 32.852177 120.080551 32639.587891 120.087761 66.766426 120.093208 190.26123 120.404808 14.063403 120.612656 15.71851 120.714195 23.541517 120.784256 26.899069 120.984566 15.285686 121.02063 22.225025 121.064995 1211.029053 127.032013 822.850281 128.039948 3383.3479 128.846146 12.865851 130.03508 142.053482 143.053528 60.249672 143.063354 25532.673828 143.075577 158.57724 143.084747 23.811567 143.259033 16.416492 143.374084 28.561558 144.506729 22.266575 145.059982 225.593613 162.091125 5158.67041 169.043274 42.349995 332.134674 23.33444 332.140747 226.83577 END IONS BEGIN IONS TITLE=CCMSLIB00016264774 PEPMASS=354.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHA-690509 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1 INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22) INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264774 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264774 SCANS=835 108.0457 31.634359 212.069931 66.328041 354.125977 57.655788 END IONS BEGIN IONS TITLE=CCMSLIB00016264775 PEPMASS=389.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=449811-92-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21 INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24) INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264775 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264775 SCANS=836 25.567293 16.638517 38.012398 16.980829 39.023586 321.3909 41.038986 492.399261 43.018219 1176.176758 43.027786 45.750919 55.054214 5924.345703 55.063015 52.927319 56.064503 68.774338 57.033417 226.033066 57.070137 1215.895874 65.03891 317.664246 67.042496 44.624607 67.054405 3480.441895 85.064667 375.380737 104.036003 147.115143 106.039001 61.38945 107.06073 85.04744 118.03952 33.86343 122.034798 77.119507 131.047699 189.366821 135.065521 132.30275 136.050842 231.46991 146.057831 129.825653 147.066574 819.62854 148.046478 106.387115 148.074112 872.460754 163.061523 3071.457764 164.060806 197.694031 164.085281 54.311283 176.069366 66.346756 187.054932 23.519045 191.055923 464.078735 192.06575 20.471653 217.080551 98.320694 247.122162 131.181473 275.114777 133.182922 290.065247 44.847885 305.084259 14186.243164 305.103058 99.503136 305.108704 19.16465 306.477173 14.035405 317.085327 509.870148 331.100311 420.036682 343.102081 164.28653 359.130341 109.75116 389.141449 2598.829102 389.168701 59.523411 END IONS BEGIN IONS TITLE=CCMSLIB00016264776 PEPMASS=414.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=376594-67-1 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1 INCHI=InChI=1S/C19H22F2N2O3S/c1-12(2)27(25,26)22-11-13(3)14-4-6-18(7-5-14)23-19(24)15-8-16(20)10-17(21)9-15/h4-10,12-13,22H,11H2,1-3H3,(H,23,24) INCHIAUX=ACOXQYLJOQAHST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264776 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264776 SCANS=837 43.055302 305.959747 107.048935 5709.15918 113.019646 531.506592 121.066315 189.316269 134.097321 257.547455 135.080154 2404.100098 140.030746 301.106384 141.014648 15469.225586 141.028 599.763489 141.037537 61.361702 141.516876 34.768257 246.07338 2117.744141 260.084412 435.702271 274.103577 12020.862305 291.128143 76.779755 END IONS BEGIN IONS TITLE=CCMSLIB00016264777 PEPMASS=397.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=376594-67-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1 INCHI=InChI=1S/C19H22F2N2O3S/c1-12(2)27(25,26)22-11-13(3)14-4-6-18(7-5-14)23-19(24)15-8-16(20)10-17(21)9-15/h4-10,12-13,22H,11H2,1-3H3,(H,23,24) INCHIAUX=ACOXQYLJOQAHST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264777 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264777 SCANS=838 25.650963 11.0 41.03833 139.0 49.519672 11.0 82.287521 111.0 107.047974 591.0 113.020897 158.0 119.537788 11.0 132.04422 76.0 134.093307 81.0 135.00238 119.0 135.075775 195.0 140.942413 104.0 141.013458 2041.0 246.071884 317.0 260.091431 194.0 274.098053 182.0 274.105804 687.0 327.141388 11.0 339.155212 87.0 471.027802 11.0 487.545441 11.0 739.49408 11.0 811.197205 11.0 825.322144 11.0 1226.194702 11.0 1268.472046 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264778 PEPMASS=517.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6542423 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2 INCHI=InChI=1S/C23H14ClNO8S/c24-14-8-18-19(33-11-32-18)9-15(14)25-22(23(26)27)21(12-5-6-16-17(7-12)31-10-30-16)13-3-1-2-4-20(13)34(25,28)29/h1-9H,10-11H2,(H,26,27) INCHIAUX=GARQTRGDYMHQJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264778 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264778 SCANS=839 137.023361 589.635681 171.025986 593.264893 199.020233 329.54306 270.04303 85.498444 273.021667 452.006989 326.079834 75.97509 352.061157 432.211548 382.073669 488.190491 421.015869 63.504669 446.033295 8685.592773 482.009552 1152.88855 END IONS BEGIN IONS TITLE=CCMSLIB00016264779 PEPMASS=522.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6542423 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2 INCHI=InChI=1S/C23H14ClNO8S/c24-14-8-18-19(33-11-32-18)9-15(14)25-22(23(26)27)21(12-5-6-16-17(7-12)31-10-30-16)13-3-1-2-4-20(13)34(25,28)29/h1-9H,10-11H2,(H,26,27) INCHIAUX=GARQTRGDYMHQJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264779 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264779 SCANS=840 447.038696 390.180389 449.035156 130.487946 485.015717 79.526871 523.006836 167.022858 END IONS BEGIN IONS TITLE=CCMSLIB00016264780 PEPMASS=514.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epothilone D [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3 INCHIAUX=XOZIUKBZLSUILX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264780 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264780 SCANS=841 211.093384 98.2258 326.155884 3987.153564 426.242676 3401.088867 514.261536 1572.407104 END IONS BEGIN IONS TITLE=CCMSLIB00016264781 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-715 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1 INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28) INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264781 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264781 SCANS=842 21.692308 61.84478 44.979816 197.514328 49.007607 120.135658 50.01572 563.910095 51.022957 2396.739258 53.039402 120.051155 56.050438 88.380241 73.010422 107.058281 77.003021 132.244003 77.026299 126.219093 77.038742 108799.71875 77.049217 2746.092041 77.293518 363.499786 77.299019 337.133636 77.768539 63.520226 95.049126 4416.510742 104.049355 1009.022827 104.802895 60.109028 104.838905 61.002819 104.970917 99.53167 104.985512 116.354172 104.99733 66.82061 105.004692 133.685669 105.013847 220.411377 105.019867 64.262291 105.033676 203275.625 105.045639 10969.133789 105.322914 92.053291 105.330704 549.738098 105.337105 570.281006 105.341881 65.295441 105.941116 76.130959 106.012398 67.140587 106.054985 56.615883 118.063126 68.978096 128.060913 75.215523 137.041107 61.308846 148.035522 127.252213 152.06221 115.809044 153.069717 1039.837036 154.065842 129.625229 165.065781 207.562439 166.075012 160.962036 167.07579 78.823486 171.025162 115.859489 177.059418 102.770988 180.071442 148.770187 180.081161 5562.347656 183.025497 72.690186 184.021805 708.548096 184.034103 431.248749 185.025452 137.702728 190.064484 223.372818 191.072281 1278.257812 193.086853 448.954865 194.089523 105.65184 195.026093 118.499779 196.032776 556.203491 197.041519 2202.549316 198.035629 177.298447 207.09436 103.423653 209.029114 2776.731201 214.067413 200.77594 218.083725 285.44104 219.088348 79.248657 222.035904 580.108093 223.044846 1235.500732 223.057007 60.498795 224.052795 10100.050781 224.06633 115.157951 224.073318 65.63488 231.088776 154.073654 232.096512 84.232147 235.039047 65.046989 236.039383 92.92543 236.052505 338.319305 236.059448 119.153076 237.044342 67.190453 237.060043 532.037415 238.068222 360.627441 239.06282 107.584686 239.066711 147.024033 242.067032 90.144867 245.106766 80.252563 246.11821 102.468414 249.046646 292.572205 250.055695 501.151093 250.067291 1022.177002 251.064011 405.790649 252.06601 204.161057 252.083984 4129.606445 254.077011 130.336731 262.067566 197.013321 263.063354 490.384308 264.071625 4214.946289 277.080933 863.886292 278.087494 1817.248779 279.032318 128.525284 279.072998 66.786095 279.095886 98703.828125 279.115112 2242.664062 279.579681 121.81945 279.590302 194.318085 281.090668 3074.117432 281.111969 266.050171 282.083282 102.467537 297.106018 10098.166016 297.128876 99.620918 299.101959 478.977081 322.099701 1235.392212 327.094757 238.753357 367.114319 67.857925 382.118622 113.225761 382.137115 26449.164062 382.161804 143.749741 400.148132 34529.847656 400.17218 132.106277 401.121826 62.66468 401.177582 107.580727 END IONS BEGIN IONS TITLE=CCMSLIB00016264782 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL11616564 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1cc(CN(CC)CC)c(N)c(Br)c1 INCHI=InChI=1S/C14H21BrN2O2/c1-4-17(5-2)9-11-7-10(14(18)19-6-3)8-12(15)13(11)16/h7-8H,4-6,9,16H2,1-3H3 INCHIAUX=NSPDFNKTKFZSHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264782 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264782 SCANS=843 46.06908 415.389526 65.040428 83.082497 74.097992 13511.52832 74.105598 217.735779 74.201759 13.078439 77.038994 113.602745 78.047508 203.7668 92.049973 557.411377 93.057693 1688.966553 95.03791 83.15345 102.033577 39.345558 103.042519 327.22464 104.050163 904.865601 105.034912 70.457237 105.043564 29.361681 105.057503 1021.141235 120.044785 580.636902 120.256317 19.754654 121.052284 1005.0177 130.029297 112.347343 131.036163 241.148132 133.051575 344.193085 134.024048 136.168884 148.040466 317.939636 149.045151 422.99704 171.976059 246.717285 181.961304 155.580017 182.945007 64.586952 199.971207 109.5382 211.970596 467.453094 227.965317 9501.539062 227.993896 100.868347 229.96286 1424.05603 229.974777 51.073471 255.996429 9903.134766 257.993652 2097.336426 END IONS BEGIN IONS TITLE=CCMSLIB00016264783 PEPMASS=319.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atreleuton [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O INCHI=InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20) INCHIAUX=MMSNEKOTSJRTRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264783 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264783 SCANS=844 44.982586 316.758301 60.046631 375.05722 84.045609 92.107544 109.045044 839.849365 147.060226 332.322754 150.037308 84.665657 172.068741 77.27153 191.03273 284.305328 217.046021 65.524513 218.04364 298.636597 219.028366 457.938538 243.063644 89.489265 258.072693 118.440125 276.087097 50.832352 END IONS BEGIN IONS TITLE=CCMSLIB00016264784 PEPMASS=464.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=folic acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) INCHIAUX=OVBPIULPVIDEAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264784 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264784 SCANS=845 120.044029 476.503693 124.037895 90.365257 198.036057 163.596497 289.078461 241.559738 295.091614 686.287598 317.075562 1752.346191 335.087036 772.555603 464.131561 263.651062 END IONS BEGIN IONS TITLE=CCMSLIB00016264785 PEPMASS=377.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tilnoprofen arbamel [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)Cc1c(ccc(C(C)C(=O)OCC(=O)N(C)C)c1)O2 INCHI=InChI=1S/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3 INCHIAUX=ZAKRMJAETCUYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264785 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264785 SCANS=846 98.096062 108.364601 126.126396 137.614502 143.154373 206.249893 193.991211 76.343712 293.094574 108.249901 378.180573 67.630272 440.145325 10.536461 END IONS BEGIN IONS TITLE=CCMSLIB00016264786 PEPMASS=355.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tilnoprofen arbamel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)Cc1c(ccc(C(C)C(=O)OCC(=O)N(C)C)c1)O2 INCHI=InChI=1S/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3 INCHIAUX=ZAKRMJAETCUYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264786 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264786 SCANS=847 44.053223 28.236673 58.067364 175.038971 65.041382 112.158974 77.039955 102.547226 86.061508 306.515686 91.056259 196.277008 92.049896 542.440491 96.046341 75.875954 103.054642 82.834419 104.070938 579.460999 106.064957 42.563354 110.058876 57.174576 115.054794 505.370911 117.071655 63.224815 122.060081 149.581833 128.050339 21.738194 130.064377 167.688553 131.048782 73.306435 131.073685 787.031433 133.046661 46.064949 141.069489 129.986664 146.059418 82.116737 155.085831 177.754425 156.079361 32.672314 159.068146 47.282898 166.07869 73.225288 168.074615 190.005188 168.090332 53.425491 169.091309 72.016571 170.095154 67.934814 178.075729 77.905838 179.084854 224.933975 180.080673 133.236893 181.087997 950.941833 182.087112 109.042648 190.063019 53.462002 191.070877 104.715118 194.096344 53.438404 196.076508 408.323181 196.110962 631.524292 197.076385 131.881195 197.085342 430.919861 206.095337 318.698029 208.078384 104.386841 209.083084 1552.581665 211.098663 529.724487 222.086899 39.778271 223.098083 224.919968 223.106384 97.571548 224.079346 89.23671 224.091812 68.998268 224.106766 40645.886719 224.114807 154.254501 224.12532 129.982605 224.131439 43.599697 224.26445 10.881282 224.541061 33.111023 224.550476 26.834734 224.854126 18.03499 224.926178 45.857014 225.134369 19.243662 225.243576 21.671143 225.59613 14.851007 225.762848 20.564634 226.086945 153.84761 226.237244 25.038885 226.347443 11.598965 238.080582 67.164772 252.101318 2414.597168 268.096893 34.477268 269.104156 123.530243 270.113251 729.599182 282.115448 79.0317 310.108246 116.572952 355.166382 262.613556 END IONS BEGIN IONS TITLE=CCMSLIB00016264787 PEPMASS=401.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mci 826 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)(CC(=O)Nc1cccc(C=Cc2nc(C(C)C)cs2)c1)C(=O)O INCHI=InChI=1S/C22H28N2O3S/c1-5-22(6-2,21(26)27)13-19(25)23-17-9-7-8-16(12-17)10-11-20-24-18(14-28-20)15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,25)(H,26,27) INCHIAUX=PGLNVMJTDKEOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264787 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264787 SCANS=848 37.011894 86.126434 38.019882 152.131027 39.027691 425.680084 39.030014 133.359039 41.042717 619.80957 43.058205 1934.836182 43.062664 152.556931 45.036259 260.586365 55.020542 477.466644 55.056923 3429.283447 57.072193 1136.016357 58.997631 1414.813232 61.014507 110.714149 65.040527 611.62207 67.055908 1564.999268 69.071404 1646.469604 69.079109 113.61927 70.06675 1465.694092 73.011696 116.553986 77.040077 77.28334 83.086029 2811.599365 84.004112 122.075638 84.081848 70.646965 85.011795 598.297729 85.029228 99.740097 85.102028 2868.045654 86.006012 253.813278 87.081253 969.334106 99.02742 416.185181 101.041908 522.774841 103.05545 116.554344 111.080605 1347.929077 113.031143 196.214111 115.024818 36.244461 115.054535 1198.783691 118.065292 1345.671875 128.051819 2245.778076 129.091003 77.723457 130.064316 796.26239 137.028931 77.412132 138.037674 75.197838 140.048904 50.548801 143.073288 516.441101 144.065994 51.860855 145.076416 219.206421 152.052551 111.328506 158.057983 78.49691 159.026215 5654.607422 159.054733 82.228157 160.153961 37.428284 169.077545 166.207764 171.055237 59.429775 180.084274 88.636902 181.088974 121.279457 186.036331 410.543365 195.102432 208.263397 200.052231 104.958 201.047714 868.956665 203.063461 767.91394 204.08429 106.467384 211.119873 221.19426 212.051712 131.935684 213.061462 305.273682 214.058746 70.136993 217.093109 74.120636 226.069412 181.87735 227.11525 78.67115 228.083542 5991.428223 228.139282 125.299309 229.041962 538.496338 230.005753 10.352473 230.082001 165.488052 243.09523 3333.666992 245.094101 192.396851 245.110687 13172.134766 246.090302 175.673859 271.090088 23974.09375 271.112335 90.457245 271.566345 10.678593 272.110138 82.751602 273.086395 485.802155 285.106018 1017.96521 298.113678 85.527229 311.12262 247.511673 313.138031 217.49321 313.172791 2575.495605 326.142731 141.003265 340.122284 77.3591 341.134674 330.279144 355.18396 30372.445312 355.204346 33.150501 359.267944 24.224073 383.178986 1777.490112 401.190491 711.408936 1048.326294 10.352473 END IONS BEGIN IONS TITLE=CCMSLIB00016264788 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxazidione [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1 INCHI=InChI=1S/C20H19NO3/c22-18-16-8-4-5-9-17(16)19(23)20(18,15-6-2-1-3-7-15)14-21-10-12-24-13-11-21/h1-9H,10-14H2 INCHIAUX=YYRYCTNXXHOENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264788 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264788 SCANS=849 48.287445 28.202129 77.038124 789.246155 101.040001 173.101212 103.053383 302.473083 105.033043 1348.294434 115.054787 130.970596 129.033157 810.271362 131.048477 209.498856 133.028183 110.092865 153.068848 114.888145 157.029541 78.39444 165.069794 103.568413 176.061584 135.408417 177.070038 906.188721 178.077728 12037.008789 178.093094 133.611374 178.104797 37.845016 179.093994 111.273254 179.101761 78.693291 181.063034 80.759361 181.069366 21.521263 189.07048 1744.33252 189.08519 55.781635 194.221329 19.467913 206.072876 313.157349 207.036972 44.845303 207.044342 49.641685 207.052979 18.499268 207.066422 66.54055 207.080704 46716.277344 207.098007 375.119812 207.499359 28.968161 207.508408 46.989063 207.708618 11.010222 207.786514 23.977882 208.054611 20.020269 208.703583 10.189947 208.931473 48.463566 209.006561 13.259126 209.056519 22.39566 209.08519 48.554249 217.064728 1832.306641 217.087112 40.138695 234.070496 56.653442 235.0755 9309.584961 235.093109 55.392681 235.269989 35.766857 235.677139 38.312214 236.088364 37.895447 END IONS BEGIN IONS TITLE=CCMSLIB00016264789 PEPMASS=395.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fluacizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCC(=O)N1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3 INCHIAUX=VHEOUJNDDFHPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264789 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264789 SCANS=850 25.608982 29.767597 58.064713 6337.828613 58.072639 113.114235 85.990746 48.001385 86.036591 19.521999 86.050201 19.008957 86.066566 101.643715 86.070145 28.014713 86.081108 211.594116 86.096329 99939.429688 86.107605 1419.779541 86.150261 25.41613 86.365982 258.493286 86.371841 192.225281 86.481499 15.200481 86.540642 30.771738 86.558205 21.670771 86.575043 18.76474 86.627594 22.665821 86.641411 21.934784 86.659531 27.848587 86.71048 16.117872 86.726883 22.606752 86.735359 18.091576 86.752647 38.497066 86.768272 51.455074 86.77533 24.122309 86.780678 13.826885 86.913757 11.830593 86.982803 16.095276 87.054123 24.100164 87.072899 19.794474 87.093346 213.441986 87.164848 23.719624 87.306076 13.543528 87.957565 13.695945 88.031731 23.226593 88.201004 12.078558 88.260513 14.972407 END IONS BEGIN IONS TITLE=CCMSLIB00016264790 PEPMASS=398.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="[3-(diethylamino)-2,2-dimethylpropyl] 5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate [CCS=202.586]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(C)(C)COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1 INCHI=InChI=1S/C21H26F3NO3/c1-5-25(6-2)13-20(3,4)14-27-19(26)18-12-11-17(28-18)15-7-9-16(10-8-15)21(22,23)24/h7-12H,5-6,13-14H2,1-4H3 INCHIAUX=YPMWMLWNPZVQGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264790 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264790 SCANS=851 39.022587 123.938713 41.038437 337.750916 43.054951 46.071785 44.048634 126.465988 46.064762 223.112534 56.049774 192.77034 58.064861 1846.608032 58.15675 21.665529 67.05587 51.051338 69.069351 1368.090576 69.07412 87.720016 70.064552 315.332092 72.081459 477.164764 74.096329 1454.594116 79.688087 30.850866 80.934502 20.628508 84.080818 231.341705 86.096237 17088.339844 86.107574 94.608788 86.521637 42.301598 86.986221 13.068132 87.093681 35.622242 87.232399 14.671812 98.096382 2087.287109 98.500076 11.309807 100.112556 162.092529 112.11203 667.537903 127.135406 84.338448 142.15918 6371.531738 143.158295 47.991127 173.02066 121.767899 183.041931 2421.432373 239.023544 27.749352 239.031677 3621.884766 239.04834 46.424953 257.04184 640.414917 325.104492 595.941223 398.193665 1739.630127 END IONS BEGIN IONS TITLE=CCMSLIB00016264791 PEPMASS=493.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL31714 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(ccnc2)n1-c1ccc(OCc2cc(C=Cc3nc4c(ccc(F)c4)s3)ccc2)cc1 INCHI=InChI=1S/C29H21FN4OS/c1-19-32-26-17-31-14-13-27(26)34(19)23-7-9-24(10-8-23)35-18-21-4-2-3-20(15-21)5-12-29-33-25-16-22(30)6-11-28(25)36-29/h2-17H,18H2,1H3 INCHIAUX=DXTYGLAQRALLEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264791 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264791 SCANS=852 92.036125 117.59536 94.050888 158.120255 119.04776 2290.078613 119.103363 13.7084 132.056046 93.242905 170.071228 360.960083 196.086838 1481.296997 197.09491 3335.782959 225.089905 11695.960938 225.10321 179.835556 268.061646 76.512016 269.0672 228.236954 493.148102 8940.602539 493.176514 76.022926 495.147644 259.890381 END IONS BEGIN IONS TITLE=CCMSLIB00016264792 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=folic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) INCHIAUX=OVBPIULPVIDEAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264792 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264792 SCANS=853 79.028648 183.130966 81.044136 792.346252 92.048782 696.35614 106.039841 2483.668457 107.023903 111.943642 108.055168 4445.875977 119.999695 48.654053 120.044022 12053.429688 120.055527 145.760391 120.065804 51.009125 124.053421 202.757385 132.044388 239.944443 134.034348 917.289307 134.044235 203.346222 148.062271 212.720352 176.056015 8935.918945 176.066025 97.420555 295.093475 24278.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016264793 PEPMASS=534.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefmenoxime [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1 INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29) INCHIAUX=HJJDBAOLQAWBMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264793 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264793 SCANS=854 22.97485 11.0 33.019619 11.0 43.019299 142.0 118.825035 11.0 125.003387 133.0 128.292664 11.0 138.029022 92.0 149.850632 11.0 157.371704 11.0 160.978027 11.0 167.027939 114.0 168.953659 47.0 180.031067 106.0 218.011414 97.0 218.062439 126.0 234.020172 103.0 237.023438 48.0 266.048126 47.0 270.028534 83.0 273.334381 11.0 314.016266 56.0 316.903412 24.0 330.043488 51.0 345.06488 83.0 348.029572 44.0 374.037842 115.0 375.979492 75.0 388.46402 11.0 413.217407 59.0 419.765717 11.0 430.43869 11.0 474.114746 11.0 551.523499 11.0 754.619934 11.0 789.529968 11.0 901.672852 11.0 965.741516 11.0 983.392212 11.0 1040.218994 11.0 1147.18457 12.0 1156.779663 11.0 1169.764282 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264794 PEPMASS=512.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefmenoxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1 INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29) INCHIAUX=HJJDBAOLQAWBMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264794 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264794 SCANS=855 43.017715 96.568138 53.038322 518.921875 59.989899 134.464081 68.048988 277.667511 70.026962 82.175499 70.994995 93.831253 71.990372 105.737823 72.997772 197.737335 80.049095 1727.616333 81.045006 79.841896 82.064919 191.129715 83.98951 291.706055 85.010704 1677.253784 86.00544 279.428192 93.04554 118.010788 95.059265 182.515778 97.010788 1330.169678 98.00618 426.386536 98.018158 189.140381 99.000557 642.714783 99.985451 188.533005 100.021034 218.624008 105.045105 449.479187 106.028778 229.631561 107.060249 1106.23645 107.067162 72.44516 108.045715 200.073181 109.075684 219.93222 110.060623 127.404243 110.999847 72.622215 111.013702 450.689026 112.01384 79.775497 112.021339 3943.878174 112.039238 105.580444 113.0205 99.286652 114.0009 467.789001 116.01693 106.141106 121.038673 115.6157 122.005707 191.233002 123.054047 56.601704 124.021248 1349.209717 124.991905 81.747635 125.00396 14932.762695 125.015755 377.186493 126.00367 542.839722 126.034943 242.891296 127.00174 223.175659 128.02562 213.956406 129.038788 139.593597 133.040085 207.597778 135.054123 92.267319 138.010574 112.030457 139.032318 2518.692139 140.016235 4685.79541 140.025986 246.846893 140.998932 2594.446777 141.048889 709.167419 142.01178 205.830231 142.97345 83.609108 151.033264 172.74855 151.990616 173.058395 152.015518 947.538818 156.012741 184.246353 156.022659 3608.327881 156.047745 214.731384 157.0616 105.032082 165.010345 193.360046 166.027893 129.688675 166.032364 113.259964 167.011841 105.784546 167.027542 8417.507812 168.007202 173.127243 169.02269 297.18866 176.028366 177.683807 179.003067 511.742126 179.026291 72.518936 181.008835 80.272064 181.017822 1025.467529 181.988739 78.745171 184.020187 322.885834 189.055649 36.432747 191.028076 61.88348 192.034317 91.89846 195.032211 106.433723 197.049591 64.736137 199.994247 163.960022 200.038757 173.9879 201.046432 347.185211 202.02919 154.089523 207.002975 59.916462 209.013138 704.531372 211.027191 1389.74231 215.991898 342.246277 216.04686 248.646179 221.007935 104.092743 227.006042 151.866562 230.049759 276.51178 232.062973 387.34964 234.99791 103.094376 236.016373 96.496826 241.036163 336.092224 241.049438 84.238617 243.058044 197.488739 244.065552 1076.475952 245.049423 1016.205383 247.011063 292.316711 249.002563 69.897621 249.026917 723.662415 250.012039 76.694351 260.06665 147.988693 264.002014 124.028008 266.025085 78.900085 274.021515 111.201767 275.027863 150.24115 277.020691 1065.347656 277.050201 270.269653 279.030365 153.784592 293.040161 335.555298 296.064667 81.988617 306.042725 104.805855 323.03067 38.377079 324.056671 791.882385 365.024017 87.87059 368.046417 214.21991 396.042725 106.136185 END IONS BEGIN IONS TITLE=CCMSLIB00016264795 PEPMASS=529.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1197958-12-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1 INCHI=InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31) INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264795 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264795 SCANS=856 86.096016 174.891861 118.065231 131.453552 154.042953 99.981422 170.069153 86.620773 179.036377 145.312531 185.083542 185.363983 188.107285 176.501663 194.071411 91.408768 255.046967 134.289658 297.066193 253.483093 398.086609 98.342064 406.141205 96.511345 417.168213 190.305115 421.170563 128.935028 430.120239 215.591232 434.171509 441.48288 448.190155 236.79895 449.197083 457.556854 452.139709 1270.068237 456.132965 2354.04248 458.131958 569.129211 463.235382 130.84346 470.154388 42.832775 484.16452 10093.507812 484.190002 190.572647 494.250732 175.95015 529.221069 3153.5896 END IONS BEGIN IONS TITLE=CCMSLIB00016264796 PEPMASS=322.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rosiptor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3 INCHIAUX=MDEJTPWQNNMAQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264796 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264796 SCANS=857 39.022617 118.755661 41.038631 486.588196 43.017239 735.37738 43.055038 150.107758 53.037868 130.211395 55.017281 256.724304 55.053852 4049.571777 57.033405 163.657242 65.037643 458.356323 67.05394 7460.012695 67.06115 39.088833 69.069641 1084.623169 69.444733 12.961858 77.038521 3993.509521 79.053955 10724.360352 80.063019 93.788368 81.032143 329.607025 81.069717 6674.808594 81.078362 271.799561 82.04921 18.533264 82.064705 433.103638 83.04966 459.405609 83.084763 207.216736 91.054115 8248.847656 92.063187 269.536804 93.069695 7323.594238 93.078072 240.325195 94.064507 234.369827 95.085251 13753.410156 95.094353 155.613983 95.098343 36.437054 97.063866 127.413185 103.052193 388.023254 105.043854 87.752632 105.069138 6244.758789 107.085281 9675.487305 109.065277 119.687622 109.100647 2106.228516 111.080528 238.006973 117.069481 769.478516 119.059708 80.789238 119.085281 3327.773193 121.100792 2192.4729 123.11602 426.763336 123.12281 75.41069 125.095528 239.607132 129.061462 20.348698 129.072159 141.192139 131.086533 727.69165 133.101242 1649.634277 135.117416 715.035278 137.096146 172.985382 143.087189 225.794891 145.101639 711.569275 147.11673 2010.763428 149.132706 1086.816895 151.11113 66.54557 157.100937 315.107635 159.117096 595.431763 161.132675 1740.415283 163.1492 1168.656006 165.124344 58.265778 171.115265 105.270378 173.131714 1035.598633 175.148407 620.971069 177.163345 367.835541 179.146561 84.381042 181.122711 70.078552 185.134003 152.515106 187.148407 407.866608 189.16391 337.152283 195.136414 116.001823 199.146576 134.804626 201.163574 226.986084 203.17778 107.702553 204.173813 205.947662 213.163834 469.572968 231.172729 68.713737 241.193909 70.753113 269.22464 307.424774 274.248657 76.377899 286.251465 952.624878 287.235107 143.556671 304.262909 4543.775391 322.273712 588.472778 END IONS BEGIN IONS TITLE=CCMSLIB00016264797 PEPMASS=390.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Solcitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264797 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264797 SCANS=858 38.015831 66.169273 39.023064 256.370056 41.037758 395.848145 41.040306 58.032547 45.033173 83.238098 56.012775 87.970726 59.049622 23.078272 63.025677 37.399151 67.05407 38.930122 69.033012 1812.909912 69.069466 393.482605 70.028275 722.131348 81.045105 48.939346 83.048431 91.264091 84.079674 10.479192 98.095856 56.673382 106.039703 64.032692 112.077698 47.986263 115.052696 48.736244 128.049057 18.959539 140.050613 206.407883 142.065277 38.828438 152.050812 75.348747 153.057526 72.825752 154.063797 166.109009 155.075104 55.67099 166.063232 80.416084 167.060776 340.990967 171.066193 45.412987 180.043686 198.364136 180.080307 47.706539 181.07576 199.028397 182.073059 78.395737 194.072601 186.011887 197.072495 120.006111 207.053009 36.236141 208.074188 81.248962 208.082031 27.983978 209.069214 97.008858 209.082108 1684.179077 209.09288 33.329807 210.061111 26.955093 210.08049 63.919201 210.08989 1762.722656 210.10321 88.492554 220.073227 37.996929 220.099625 29.212774 221.08075 42.501675 222.065872 367.130493 222.082764 37.467865 223.098831 205.531876 232.089294 67.433479 233.081451 96.421364 235.05925 45.020176 235.097778 31.291796 236.069992 76.367889 236.096329 122.23835 237.076859 2639.136963 237.799591 18.541094 238.059738 61.809238 239.063766 31.119238 247.058762 170.730148 247.06871 47.235664 249.116318 87.168312 254.104919 150.131256 259.09967 304.643829 260.105621 505.704926 263.060272 132.466629 263.092438 113.132004 263.100037 37.163002 265.136688 114.003418 266.103271 2965.556396 267.11377 95.517906 273.115051 62.583202 277.108551 350.956726 287.093994 1467.822754 287.115326 23.064547 288.088593 211.462677 289.107422 187.945816 292.08139 180.054688 292.114258 45.615643 292.124023 89.559982 302.144379 24.914539 305.102966 7734.872559 305.121429 116.865265 305.137634 27.168711 306.085541 12.898346 306.120697 69.398132 306.298676 15.995052 307.15802 71.556412 316.017731 27.587849 316.10788 50.720333 316.119049 1766.452515 317.114716 73.067558 322.078766 31.851151 322.165985 22775.492188 322.189423 98.298615 322.230591 10.689583 323.115143 114.041138 323.145233 42.678993 323.229462 11.717048 323.924835 13.208066 324.162384 55.683681 324.175293 246.344757 324.21167 11.715463 332.149719 70.392693 334.12915 701.025085 344.200775 27.067741 346.168579 30.831152 348.145538 671.510986 348.158508 35.707241 348.174957 153.503845 348.182373 462.106445 349.188843 25.913813 362.19635 509.533203 372.181335 10194.073242 372.200256 130.178772 373.221344 92.787582 374.072479 24.189581 390.191864 8280.365234 390.215332 76.349808 390.247375 28.983782 391.223938 13.951371 END IONS BEGIN IONS TITLE=CCMSLIB00016264798 PEPMASS=412.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Solcitinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1 INCHI=InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28) INCHIAUX=MPYACSQFXVMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264798 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264798 SCANS=859 20.361544 11.0 37.617023 11.0 141.719833 11.0 323.279114 12.0 350.827484 12.0 356.107056 93.0 400.919678 11.0 412.177277 170.0 531.249878 11.0 700.172913 11.0 1011.06665 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264799 PEPMASS=408.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tropodifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1ccc(CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1 INCHI=InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3 INCHIAUX=WYYRXLABEPJODI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264799 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264799 SCANS=860 22.92732 21.728598 39.022858 26.774681 41.038517 114.116852 42.033882 149.399887 44.049355 471.826874 47.78651 26.20793 48.708405 27.828289 50.014721 53.474838 51.022758 52.511742 55.053772 228.239685 56.048794 207.14267 58.064999 113.686913 65.038544 305.631622 67.053894 4194.103516 67.059212 10.154338 67.065117 51.113297 68.04895 969.286621 70.06472 952.277527 70.07515 28.29644 73.000641 10.92103 77.038345 5346.524902 77.04538 144.16275 79.054756 59.942318 80.06324 39.052505 81.057076 36.197063 81.069572 108.240196 82.06472 1001.950867 84.081436 42.596386 86.059364 258.137939 86.063126 57.032665 91.054047 6273.111328 91.060669 78.903809 91.06768 76.503708 91.577217 11.356707 93.056122 71.789291 93.062637 28.737951 93.069801 18594.275391 93.079353 199.70726 93.084076 45.643433 93.864647 21.904184 93.9412 12.318229 94.065125 328.332458 94.090897 31.33742 94.244827 16.345181 95.050056 292.708466 95.06723 40.576286 95.085365 1682.999634 96.080795 925.956421 98.095993 1224.317871 98.110764 58.878864 103.053749 99.700005 105.033684 59.190208 105.045593 168.313858 107.049332 658.372437 107.072906 33.156143 107.084938 87.552048 108.081177 124.811195 109.088646 421.588684 111.079582 38.015171 119.048973 1636.100098 119.061058 34.79274 122.096428 313.806213 124.103661 79.280724 124.112007 22612.673828 124.123245 136.857864 124.197899 12.376038 124.962646 15.677091 125.110222 144.525635 125.375938 13.555212 126.091621 170.189789 140.107162 5360.887695 140.117737 169.930634 141.127441 26.292608 142.122025 167.87674 169.104767 26.543831 178.078339 51.402458 179.085892 97.126869 180.088043 49.327518 197.096527 1442.917969 197.107254 57.55151 239.107285 80.452164 259.156952 1026.7229 259.165649 53.230305 367.209991 44.405457 394.320129 20.955273 408.198151 49.011925 408.216217 15547.84375 408.235077 33.752075 408.239014 112.116302 408.25824 10.656618 408.568024 19.448824 408.802979 15.595451 409.184692 32.218491 409.242371 39.505592 410.248535 53.266037 END IONS BEGIN IONS TITLE=CCMSLIB00016264800 PEPMASS=492.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epothilone D [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1 INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3 INCHIAUX=XOZIUKBZLSUILX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264800 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264800 SCANS=861 39.022839 822.241272 41.038422 2264.966064 43.017719 2019.248535 43.054043 5801.626465 44.979061 402.060791 55.017639 299.273804 55.053638 2739.813477 57.033024 2240.294922 57.069641 658.286865 58.994762 1076.786499 59.049049 609.604614 67.054016 4662.088379 69.03421 571.373657 69.06958 4091.754395 70.994652 1879.730103 71.012939 937.347412 71.048874 13284.941406 77.038322 1047.300171 79.054031 2350.405029 81.069679 7496.192871 83.085114 1730.692017 85.009903 860.458435 85.064728 720.639771 89.022354 724.359802 91.054352 2354.447266 93.069977 4847.851074 95.049004 1001.355591 95.085342 3804.193359 97.011024 1329.558228 97.064629 486.564758 97.101021 2070.929932 99.025452 845.025574 99.043961 780.137451 99.080399 3871.640381 100.022018 702.312744 101.096298 1385.75 103.054718 355.653931 105.069733 2845.894287 107.085121 4607.116699 107.091766 241.436096 108.08075 320.493561 109.010628 270.597992 109.064613 439.290527 109.101112 5421.880371 109.113289 150.601624 111.026245 7842.498535 111.039062 272.514618 111.079727 641.914124 112.021568 11662.140625 112.031837 596.670654 113.021011 397.715057 113.060143 3744.041016 114.037308 469.086243 117.054855 471.844482 117.069588 409.969086 119.085304 2803.931396 120.081192 958.557556 121.101105 2067.135254 123.025337 752.131714 123.081039 310.213959 123.116692 627.338806 125.041763 919.612 125.095993 2506.121094 126.037315 9311.164062 128.032867 348.33551 129.070938 808.285645 129.091858 300.191406 131.070618 535.163574 131.085068 997.942505 133.101242 2025.793701 134.095016 256.478546 135.026321 612.835083 135.115875 810.606506 137.029251 258.263367 137.041885 2709.033447 139.111771 435.440002 140.052872 4750.935059 141.128448 480.985321 142.077103 540.388 143.085159 1139.713257 144.080765 535.186523 145.102203 1043.365112 147.116913 1317.515747 148.034119 415.363159 149.041748 891.770142 149.133041 387.453461 150.03653 347.011047 151.044952 8619.188477 151.057724 475.541626 151.112137 952.657715 153.045807 289.476959 153.090927 759.118225 154.0681 519.039062 156.091995 268.937134 157.101822 1088.161865 158.096664 375.447021 161.133606 440.523865 162.050964 412.752075 163.04631 286.200623 164.053162 3949.294678 165.073486 449.173615 165.127563 640.094421 166.068741 1390.224243 167.143005 513.561584 170.095901 249.28772 171.116379 309.720398 173.133026 1253.610229 176.053253 1308.302734 177.073013 512.670044 178.068558 16888.822266 179.087784 159.382584 180.063782 841.472778 180.085571 721.946411 190.068237 1878.105103 191.089127 559.642578 192.084549 2284.939453 198.124832 135.107269 204.08522 3341.314453 206.100235 3775.548584 211.14975 445.064667 216.084564 297.071503 218.099655 2483.100342 220.117142 611.307556 230.100815 646.789185 232.115936 4735.324707 234.111038 279.682159 244.115723 744.950928 246.13205 1300.499023 248.147964 719.595276 252.175812 254.83493 258.129974 355.190125 270.131073 252.258423 274.159729 446.486176 276.178162 569.927734 286.162781 6225.76416 288.159119 395.345062 304.172913 25398.730469 306.171082 1383.743896 316.209869 5733.014648 332.205597 313.941864 334.219879 636.89978 352.265106 338.054413 368.241669 210.873734 386.251129 8794.132812 404.261505 4568.46582 412.265717 290.563782 414.247955 309.739807 456.25769 322.234467 474.265808 1999.33606 492.277893 1878.116577 END IONS BEGIN IONS TITLE=CCMSLIB00016264801 PEPMASS=254.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=furegrelate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(ccc(Cc3cnccc3)c2)o1 INCHI=InChI=1S/C15H11NO3/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11/h1-5,7-9H,6H2,(H,17,18) INCHIAUX=VHWFITPGPFLBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264801 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264801 SCANS=862 39.024403 108.067474 50.016338 241.27626 51.02301 372.943634 65.038651 2551.969727 66.033669 92.065147 75.022156 102.260452 77.038368 3508.616943 78.033974 155.748795 79.041382 2730.111816 80.050049 1030.973999 80.059616 89.194572 89.038376 133.974442 90.046814 85.747108 91.054367 876.220093 92.049393 3357.631348 92.055954 140.286728 93.057175 6194.402832 93.065208 197.539993 95.049789 60.487823 101.038857 381.41803 103.054245 2079.755859 105.034279 491.627991 115.05407 382.986603 115.065414 88.045708 116.048531 65.819176 117.057121 520.185852 118.041656 79.736572 119.049026 102.289703 127.053062 237.324448 128.062027 520.555176 128.071716 48.642246 129.033035 827.023865 129.045654 86.55246 131.048874 9559.916016 131.057449 204.963043 131.721909 36.335621 131.768677 15.291899 133.029785 34.778271 139.053925 117.526138 140.059357 178.665771 141.067505 119.493507 142.060272 36.381672 143.084503 105.807198 147.044739 47.815678 151.05246 119.07238 152.061386 536.88324 153.070511 983.133728 154.063309 288.455017 154.070343 83.970573 155.049484 503.229248 155.08548 253.555679 157.028061 1283.135132 164.062546 86.28714 165.070969 365.544403 167.073074 1163.471191 168.056885 89.992638 170.095474 101.398003 175.038971 6529.645508 175.052734 61.667946 176.059937 64.562927 177.150284 23.965349 180.080826 2016.4198 180.08902 53.749615 181.064743 145.218582 182.07164 212.178772 191.072906 147.84169 193.065277 69.574806 193.09201 72.056709 194.059708 82.732292 198.093719 143.748077 199.039383 169.542282 207.066605 270.980988 208.074173 1158.483154 209.085236 169.704865 210.091492 3073.72998 236.069824 841.940796 252.063339 215.507996 253.072388 406.324707 253.973007 20.110657 254.080765 36421.855469 254.100174 246.490417 254.545013 57.120888 254.557388 19.117651 255.212173 27.682432 255.450485 16.140789 END IONS BEGIN IONS TITLE=CCMSLIB00016264802 PEPMASS=375.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JNJ-38877618 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(c1cc2cccnc2cc1)c1nnc2ccc(-c3ccncc3)nn12 INCHI=InChI=1S/C20H12F2N6/c21-20(22,15-3-4-16-14(12-15)2-1-9-24-16)19-26-25-18-6-5-17(27-28(18)19)13-7-10-23-11-8-13/h1-12H INCHIAUX=KOAWAWHSMVKCON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264802 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264802 SCANS=863 50.01582 72.390656 51.023701 96.87999 63.021797 16.620808 65.038696 59.930347 78.033707 632.164734 79.036308 71.62162 79.041626 1517.255615 80.047279 51.643341 89.038437 1046.564819 101.03643 82.936447 115.042107 160.704468 116.049309 3556.282471 116.068123 66.307198 117.043983 47.442009 117.057831 195.444778 128.049393 143.936508 129.057388 3454.118896 130.148972 18.553493 141.059082 99.29641 142.052368 2624.110352 142.0625 114.561501 143.047302 70.266068 145.0634 144.214096 156.053482 122.235092 168.055161 107.814331 169.062988 112.810127 172.054398 318.147491 178.044998 581.265381 178.052658 109.35804 179.045044 55.568668 179.053833 5830.878906 179.067276 148.726456 179.075592 60.124657 185.051346 174.456757 203.063766 59.261581 205.056 651.428162 271.077728 93.033882 298.080994 45.102818 307.096771 242.148727 326.096924 50.692181 327.103668 32.682446 355.109802 513.680847 356.106232 51.896622 375.021179 17.329947 375.099945 169.446625 375.116974 25635.865234 375.14032 138.440521 375.167145 10.051366 375.239716 14.20406 375.994904 16.269304 376.264984 45.005619 376.432892 41.847733 377.04776 15.135469 END IONS BEGIN IONS TITLE=CCMSLIB00016264803 PEPMASS=577.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bafetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCC(N(C)C)C3)cc2)cc1 INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39) INCHIAUX=ZGBAJMQHJDFTQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264803 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264803 SCANS=864 42.034348 25.364653 44.050388 20.733709 46.065613 26.764631 57.057117 44.847034 58.065159 362.598206 68.049255 133.137604 70.065231 322.599915 71.059906 119.24926 72.080811 224.592987 81.044197 15.921969 83.073647 34.350067 85.074684 42.035351 85.087738 52.239521 86.083755 1779.321289 86.096329 241.373886 86.102005 35.445518 87.079697 24.257175 98.095222 161.968109 99.090355 11.283491 100.111748 44.873653 112.099945 62.736961 158.030945 13.935203 174.033661 31.568453 186.026337 49.170189 188.048065 50.332897 214.045547 151.862976 214.050446 61.325836 243.11087 13.38378 254.077164 22.440693 254.081482 44.831223 318.103058 17.298805 375.13562 15.572487 396.121857 22.040579 403.128418 18.526823 404.129883 16.745972 405.152039 15.650572 416.133545 11.19962 423.123291 14.883814 423.130127 29.840103 423.136871 347.699127 424.126831 22.632727 432.157104 17.784842 443.141754 451.618927 452.158752 34.375652 463.149261 1514.620117 464.148407 56.401386 465.164978 47.734043 472.171051 143.032974 472.187683 17.853134 484.169342 27.433624 488.161469 15.433765 492.162872 17.339825 492.174377 526.652771 492.178558 89.598434 492.19986 26.115009 503.183533 11.038692 505.197418 30.439209 509.220703 11.736778 512.203064 16.458069 532.206604 1641.126587 532.234558 49.926689 534.220947 29.060165 549.231934 129.09166 549.243713 23.354771 577.264709 962.595093 578.261475 68.695618 578.31311 11.551897 END IONS BEGIN IONS TITLE=CCMSLIB00016264804 PEPMASS=359.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimethoxanate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3 INCHIAUX=OOVJCSPCMCAXEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264804 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264804 SCANS=865 42.034367 557.809875 44.049622 1117.581421 45.033096 44.368488 56.049358 371.625854 57.057545 890.864197 68.705025 41.348419 70.065208 2439.461182 71.073631 219.531677 72.045265 38.024551 72.080833 26450.021484 72.087578 173.926483 72.709869 22.974649 72.837128 21.036005 72.976875 13.425231 100.077095 204.65979 101.083557 363.183319 116.106956 5095.917969 116.116699 134.188202 194.095505 70.479851 195.102249 37.618938 198.037231 2436.35083 198.055511 62.59684 198.926529 22.403358 226.066711 25.330336 263.08075 51.276245 270.058929 2213.246826 359.133118 12.335334 359.143585 1690.239258 361.13205 38.415936 END IONS BEGIN IONS TITLE=CCMSLIB00016264805 PEPMASS=493.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL195121 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(C)C)ccc(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O INCHI=InChI=1S/C30H34F2N2O2/c1-21(2)24-5-6-25(30(35)28(19-24)36-3)20-33-15-4-16-34(18-17-33)29(22-7-11-26(31)12-8-22)23-9-13-27(32)14-10-23/h5-14,19,21,29H,4,15-18,20H2,1-3H3 INCHIAUX=FSPQPTIESJXFGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264805 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264805 SCANS=866 55.053677 49.749222 59.0485 24.747065 70.064445 31.722107 79.054459 59.454922 91.05426 224.328415 93.070518 83.618164 98.079056 77.304138 98.083427 550.713196 99.079445 63.772251 105.069458 481.247375 107.048706 37.249763 107.086281 64.356956 109.066826 53.179016 116.06192 66.330353 118.078751 74.601921 119.086548 65.49791 121.063599 216.389099 123.081985 91.148376 129.070892 73.25666 131.082504 101.296303 131.085968 402.508423 133.100235 385.041626 135.080429 77.113243 137.096329 58.656113 148.088745 88.837677 149.05954 151.240768 149.096298 84.684303 151.111969 56.01746 159.08046 235.246048 161.095993 62.886463 161.10881 40.719193 163.111603 628.158203 173.089737 44.109375 173.098007 100.031303 183.060043 2190.315918 183.088928 33.740215 188.041306 48.925655 191.106277 1925.887329 192.106552 25.164198 193.120819 75.477272 201.051422 210.532715 202.123688 37.337269 203.012833 17.866661 203.066498 18082.015625 203.079758 105.263145 203.086273 42.188042 203.091003 27.235664 203.101974 14.680069 203.483078 10.019562 203.829025 11.726488 216.107666 13.344424 218.11174 48.267998 218.153976 12.245321 232.133041 45.972569 246.137695 59.40696 247.147003 40.068356 257.16507 63.665413 258.150177 59.541733 261.190796 25.577423 275.173798 35.318924 282.155518 38.793678 289.191071 350.74292 473.263428 176.558655 END IONS BEGIN IONS TITLE=CCMSLIB00016264806 PEPMASS=429.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=83901-40-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1 INCHI=InChI=1S/C27H28N2O3/c30-25(19-20-13-15-22(16-14-20)27(31)32)28-26(21-9-3-1-4-10-21)23-11-5-6-12-24(23)29-17-7-2-8-18-29/h1,3-6,9-16,26H,2,7-8,17-19H2,(H,28,30)(H,31,32) INCHIAUX=KLYSDWDGUUKBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264806 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264806 SCANS=867 55.054527 256.36261 55.065731 10.30243 79.054375 1603.84729 91.054291 5638.086914 91.06469 64.173447 103.053909 155.063339 105.069595 1337.930054 106.06517 15685.708984 106.072121 195.441269 106.689278 19.695297 107.048981 141.682312 107.073776 81.073494 107.607857 20.19673 115.053398 365.306396 117.069817 1562.006836 118.065323 721.210938 120.081718 189.491623 128.065247 34.506622 129.069504 583.049988 130.064926 2343.985352 135.043701 467.736328 143.072433 60.404503 144.08049 1953.43335 146.100388 49.584557 152.062439 74.014206 157.086563 165.673401 158.097 463.377838 162.127304 1337.03479 165.070557 109.352425 170.096344 151.998779 172.111984 948.495056 193.089066 116.948586 194.097031 654.670532 207.105301 58.817322 208.111862 33.759022 222.128189 1163.994629 248.141724 118.563843 250.159393 28066.197266 250.176163 69.049927 250.842789 10.758223 251.143051 73.787125 251.1745 26.03326 251.182831 63.647369 251.53891 22.68766 268.098145 156.044891 END IONS BEGIN IONS TITLE=CCMSLIB00016264807 PEPMASS=314.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indisetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC2CC(NC(=O)c3n[nH]c4ccccc34)CC(C1)N2C INCHI=InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20) INCHIAUX=MHNNVDILNTUWNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264807 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264807 SCANS=868 39.023701 155.121384 41.038731 295.943542 42.034161 845.350281 44.049721 1160.518799 44.054634 42.095547 45.576447 13.381911 53.039455 55.801716 55.044128 51.343182 55.053146 213.915131 55.057137 48.073933 56.049484 599.516602 58.065308 2671.214355 65.039131 511.384827 67.041405 930.925903 67.054077 1563.58667 69.070358 225.212204 70.065407 5339.681641 71.073769 54.17152 72.081032 480.796936 77.038673 393.519714 79.054474 997.416504 80.050156 1073.788452 81.057091 2450.876709 81.062904 60.253242 81.069557 1023.050659 81.073486 66.869759 82.065048 6723.477051 82.133003 14.030751 83.062042 215.686966 84.080757 5800.969238 84.088516 165.568787 85.076126 893.175293 89.038284 182.173935 90.033478 351.384644 91.054482 1540.475952 93.057076 520.656372 93.070297 89.523468 94.064888 3737.503906 95.060684 357.591644 96.068298 2002.298096 96.080658 3869.828613 97.075798 973.626709 98.096909 254.762131 99.090477 162.253433 100.075714 74.659927 106.064949 356.58902 107.072983 1530.305298 107.422272 17.039425 108.08091 3165.266113 109.075241 107.883209 110.08371 425.73114 110.096443 2259.281006 110.103691 223.827316 111.091629 5606.319336 112.099632 315.415741 112.110764 25.636547 117.044601 850.112244 119.059479 181.856445 120.079506 422.609863 120.085991 108.342224 122.096497 7837.840332 122.110992 99.696892 127.123772 724.778381 131.061401 161.568604 135.093948 93.902367 136.099701 126.430473 138.115723 192.504272 145.039963 9034.051758 151.122238 232.656082 153.13887 4962.477539 170.165924 346.815308 176.079224 124.829361 184.086868 85.685532 186.064835 61.233025 197.072128 86.544716 200.082733 201.719849 211.077332 128.840775 212.081787 761.18158 214.096588 322.66629 224.082092 90.620453 224.111908 95.122261 224.121735 99.557144 283.155426 1580.158203 296.187256 333.497162 312.180908 645.031311 314.197876 9663.40918 314.693237 25.74091 END IONS BEGIN IONS TITLE=CCMSLIB00016264808 PEPMASS=317.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fluprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22) INCHIAUX=CHQKHXJPWDSTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264808 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264808 SCANS=869 42.034382 677.302002 44.01384 141.494293 44.049805 7802.495605 44.055428 103.115952 56.049362 1520.140991 68.049225 268.885681 70.028526 118.539467 70.064697 793.04834 71.060524 213.347855 84.08065 5639.094727 87.055283 32160.673828 87.06723 451.957733 88.050652 158.742249 104.05024 112.500816 111.090843 145.21257 113.070061 816.441223 118.066299 172.560425 127.036423 148.9823 130.06778 92.653786 145.026871 614.681274 148.054581 156.810013 172.036865 2000.10498 188.068665 720.289856 200.067978 4572.121582 214.08287 97.924332 228.086472 1545.043579 231.110962 1325.164307 257.125763 18269.662109 259.124695 50.518509 274.152222 5157.186035 300.131836 816.276306 317.158539 543.342957 END IONS BEGIN IONS TITLE=CCMSLIB00016264809 PEPMASS=402.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sonepiprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1 INCHI=InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26) INCHIAUX=WNUQCGWXPNGORO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264809 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264809 SCANS=870 42.034363 1496.216309 44.04958 138.843277 45.527973 37.859032 55.017757 118.933243 56.049915 247.270889 58.064922 87.933243 70.047943 70.219429 70.065422 19474.548828 70.073792 241.063828 72.080681 159.343872 75.021866 131.927765 77.038506 207.232864 79.054535 253.690491 79.980385 153.316101 82.065018 473.188782 91.054047 689.688416 97.07579 229.893127 103.054054 359.054718 104.915062 43.537678 105.070084 2254.579834 106.065491 184.598633 109.028671 117.44754 115.053947 1053.200317 117.057579 45.263813 117.069832 266.320648 118.065102 96.026115 127.053513 134.32431 128.060699 256.863586 128.067978 142.419174 130.064255 718.752563 131.085983 808.417542 133.06488 5367.09375 133.078979 92.181671 138.988022 115.847458 143.085724 284.028442 144.079941 120.907349 146.083939 129.756577 146.093597 47.303955 156.011307 189.973343 159.089554 133.549805 160.09668 67.86068 170.02388 62.543652 174.115097 1736.158813 183.0215 2848.351074 183.036957 70.258972 184.018951 229.382324 185.037918 74.896751 197.038849 43.079037 211.053726 9191.300781 211.074615 164.673126 213.049896 136.201019 223.053513 184.933197 225.070312 79.484398 226.06514 175.348129 239.072021 2789.524658 239.082123 163.703796 241.066437 41.946785 245.907578 21.015446 250.12532 24.865845 252.081421 104.899986 254.072998 73.283707 254.095642 42465.875 254.113144 314.313507 254.230591 13.643291 254.913177 14.560906 254.967377 27.980263 255.665909 10.69591 255.681091 14.221935 256.090942 787.248352 256.335999 14.918234 256.635315 22.923994 265.088867 79.782295 402.184814 4799.909668 402.200439 64.86409 403.204895 61.095779 END IONS BEGIN IONS TITLE=CCMSLIB00016264810 PEPMASS=354.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161980 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NCCC1(N(C)C)CCCCC1 INCHI=InChI=1S/C18H28ClN3O2/c1-22(2)18(7-5-4-6-8-18)9-10-21-17(23)13-11-14(19)15(20)12-16(13)24-3/h11-12H,4-10,20H2,1-3H3,(H,21,23) INCHIAUX=AEVDATJKNSMAEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264810 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264810 SCANS=871 41.03883 261.109558 46.06535 3161.455566 53.529999 10.5319 55.053936 381.321777 65.038376 287.937592 67.054169 7346.421387 67.066856 88.935509 78.034828 184.828018 79.05381 279.676147 81.070068 1022.410522 90.033379 913.038147 92.048981 561.079041 107.084053 139.572815 109.100899 2769.102539 113.002487 432.724701 120.044678 371.104034 126.010956 1519.414429 128.027115 681.482666 138.992401 123.425102 140.997116 2155.907227 142.995178 228.48613 143.013199 77.425102 154.004608 400.713226 156.020126 505.676971 168.992676 700.784851 170.987762 124.362694 183.945541 47.916088 184.015976 56956.734375 184.032883 493.932037 184.410339 57.681 184.418869 27.425104 184.801849 26.425104 185.078705 57.446602 185.319611 35.893898 185.858078 25.1276 186.013077 6997.673828 201.042358 2500.52124 213.043961 239.426498 309.136169 1827.383789 309.155365 85.679611 END IONS BEGIN IONS TITLE=CCMSLIB00016264811 PEPMASS=382.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CJ-15161 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1 INCHI=InChI=1S/C23H31N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28) INCHIAUX=FHFHNAQEPILWDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264811 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264811 SCANS=872 39.023758 138.348633 41.039055 209.503128 43.018936 101.493835 43.054668 94.056709 45.033363 61.532646 55.054218 76.465271 57.034157 87.375015 58.065941 111.014168 67.052834 92.17141 68.049767 661.487122 70.065765 413.320129 71.049446 214.126816 77.038887 408.53299 79.054214 575.950623 80.050056 279.908386 81.05722 127.185951 86.060143 294.916779 91.053886 2619.680664 98.060196 82.645439 103.054176 2288.611328 104.047806 95.512283 104.062889 185.679184 105.03756 16.070126 105.051613 84.408463 105.069946 17399.3125 105.084518 133.739868 106.085121 85.905548 115.05423 1802.349731 117.057449 1257.026001 117.070007 1337.784546 119.072517 1529.829468 128.061462 228.713181 129.057373 87.423523 129.070251 640.373169 130.065018 1850.256714 132.080811 2627.256348 133.063217 235.910248 134.059006 269.399933 134.064026 122.172127 134.097015 1426.259521 142.063141 301.767517 143.07222 624.936768 143.08844 74.903984 144.080429 3235.543701 154.065765 80.824997 155.085678 134.992447 156.079407 287.652649 157.088486 864.070312 162.092743 220.835648 168.080292 94.957771 169.08522 25.057455 170.0961 5895.664062 170.104813 109.885101 172.111832 5399.577148 172.128311 15.646516 188.105789 298.139587 189.109741 91.56839 190.050354 24.432547 190.092545 80.790329 190.109192 144.188629 190.122772 65961.445312 190.140396 463.717468 190.337463 19.525246 190.530289 55.830994 190.999893 24.328588 191.029236 18.691664 191.071106 44.768784 191.094437 82.079605 191.117676 212.476105 191.21814 32.172565 191.242889 36.391857 191.408844 13.596855 191.474396 30.636086 191.654922 33.98378 192.086731 27.336754 192.396622 12.462869 END IONS BEGIN IONS TITLE=CCMSLIB00016264812 PEPMASS=419.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3581701 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26) INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264812 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264812 SCANS=873 107.028717 435.081635 116.98951 114.738167 143.005661 9114.250977 143.016418 60.847458 143.026199 64.630791 143.64975 20.120817 145.002914 1174.75293 204.078308 66.472534 247.079926 44.620895 377.082306 104.659599 401.082489 37.407791 419.091431 44.731289 END IONS BEGIN IONS TITLE=CCMSLIB00016264813 PEPMASS=339.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1165910-22-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c(C(F)(F)F)cc(N2CCCC2C(O)C(F)(F)F)cc1 INCHI=InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2 INCHIAUX=OPSIVAKKLQRWKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264813 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264813 SCANS=874 185.04744 209.839249 199.047592 1474.072388 220.081787 562.335693 240.087112 417.749664 303.068817 10.703642 339.093445 1718.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016264814 PEPMASS=462.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=azlocillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29) INCHIAUX=JTWOMNBEOCYFNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264814 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264814 SCANS=875 70.034233 497.115356 87.059196 226.525177 106.066963 2708.249268 113.034683 322.964935 114.001144 65.975525 130.062927 274.531738 132.044296 663.182251 137.070816 81.341766 160.04274 55.297615 174.055435 134.330399 175.086945 740.192688 218.092422 3128.540771 219.726517 18.06118 END IONS BEGIN IONS TITLE=CCMSLIB00016264815 PEPMASS=453.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Repaglinide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1 INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32) INCHIAUX=FAEKWTJYAYMJKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264815 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264815 SCANS=876 41.051159 185.207886 44.060154 223.636383 67.060738 71.986214 69.075569 131.091156 86.09964 8801.827148 86.111275 113.497986 91.057091 298.206665 95.087509 42.496349 106.066696 906.343811 107.051781 122.305786 117.057823 491.738586 118.066376 1478.092896 120.082253 610.46167 129.068268 38.748127 130.066895 469.014099 131.080109 107.418907 132.081619 828.618164 133.06517 128.333557 134.583542 11.757874 144.081528 385.379517 146.096786 2563.345947 146.110413 45.965992 151.039505 141.357697 158.096725 339.291626 160.112045 248.161942 162.12793 4181.302246 172.111984 1061.42749 174.12735 4229.356445 179.07077 323.249969 186.128479 69.447914 187.136002 70.345535 202.157715 112.034088 203.164566 56.001251 207.066345 74.282547 230.190536 28222.267578 230.224594 18.093384 231.13002 22.436981 231.311539 27.516769 231.511719 13.344234 231.793777 17.09914 231.953461 13.123389 232.069763 12.87903 292.154694 211.142929 453.273407 177.952423 END IONS BEGIN IONS TITLE=CCMSLIB00016264816 PEPMASS=379.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5S3JHR3VC1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1 INCHI=InChI=1S/C25H34N2O/c1-3-28-24-11-7-8-22(20-24)25(14-12-21(2)13-15-25)27-18-16-26(17-19-27)23-9-5-4-6-10-23/h4-11,20-21H,3,12-19H2,1-2H3 INCHIAUX=HKVWLCPNTJYNBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264816 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264816 SCANS=877 39.035744 144.319916 41.050888 134.111237 44.060455 263.899811 53.047352 230.931366 53.998138 47.435566 55.025738 82.810509 55.062527 446.751495 56.056374 135.591446 58.07209 131.047668 65.046272 159.407608 67.059769 1722.869629 67.071373 59.93528 69.043411 35.39558 69.074913 702.465088 70.069916 184.378662 77.042854 704.618896 79.057755 2571.851562 79.066711 128.53244 81.07341 2963.270752 91.05661 3165.294189 93.072731 768.697998 95.050957 33.8564 95.087753 8902.87793 95.100868 103.686905 103.056305 124.205116 103.695877 22.447496 104.051613 76.156822 105.070808 912.848511 106.042252 68.520927 106.066696 229.860596 107.050636 7968.628906 107.059395 70.036575 107.087303 716.486084 109.066338 276.816284 115.056282 60.348694 118.065666 607.186707 120.081589 7160.363281 120.091644 168.227631 120.100731 79.09787 121.065254 869.079102 131.071381 65.137894 133.064941 2164.353516 133.075027 49.151909 135.044388 41.85318 135.080627 23029.453125 135.092667 175.351547 135.097687 82.452278 135.247055 23.778477 135.258224 25.774769 136.028503 31.115236 137.099106 55.912392 146.096207 296.184509 149.097168 1139.384399 161.09581 1021.515015 161.108078 281.393463 163.123016 10811.054688 164.135376 48.221928 175.113968 207.962311 189.127213 77.602501 217.158218 3191.293457 219.747925 19.29273 END IONS BEGIN IONS TITLE=CCMSLIB00016264817 PEPMASS=421.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ro-24-0238 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(=CC=CC(=O)NC(C)CCCc1cnccc1)c1ccc(OC)cc1 INCHI=InChI=1S/C27H36N2O2/c1-4-5-6-13-24(25-16-18-26(31-3)19-17-25)14-8-15-27(30)29-22(2)10-7-11-23-12-9-20-28-21-23/h8-9,12,14-22H,4-7,10-11,13H2,1-3H3,(H,29,30) INCHIAUX=HLCHRSFXEXAMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264817 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264817 SCANS=878 39.036873 71.253967 65.044342 74.632576 79.05825 53.067627 81.07357 104.977905 91.057884 123.314804 92.051994 775.565674 98.097801 43.281857 106.066628 307.48764 119.049515 14.525577 119.073586 77.657707 121.065773 1382.902588 132.080505 130.367691 144.057144 206.437408 145.065018 303.929077 147.080688 68.986732 148.112991 570.853394 149.095795 62.952477 158.073563 195.455276 159.07959 430.363373 159.09967 47.086475 161.093353 106.923172 165.137329 48.720089 165.143387 79.724731 172.087997 33.226761 173.095047 155.14444 173.100327 58.747791 187.076172 105.434883 189.126495 27.568495 191.117462 168.004135 215.146896 114.617409 231.172623 77.765968 232.162827 16.187641 257.1539 178.236862 421.276886 52.632427 421.284729 14.62443 END IONS BEGIN IONS TITLE=CCMSLIB00016264818 PEPMASS=500.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halofantrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264818 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264818 SCANS=879 27.4786 51.433044 39.034252 80.279617 39.03627 360.983795 41.050503 1124.682739 41.246719 25.588669 42.04496 296.263428 43.028938 205.332962 43.644081 58.36129 44.060448 5640.006836 55.060322 116.178444 57.077309 4928.345215 57.088993 217.798737 58.072441 58667.847656 58.081509 959.68689 58.29414 140.749802 58.401608 55.921635 58.753937 45.870495 58.984753 34.180645 59.069183 157.075058 86.099426 2675.452881 100.069595 121.847679 100.094398 20.435247 100.114258 156423.046875 100.126328 3657.333252 100.201134 27.721125 100.403969 376.855408 100.409935 382.674744 100.637772 10.589772 100.656174 28.282927 100.814377 20.794334 100.828209 32.922737 100.918762 42.0 100.979057 42.052242 100.997948 17.077263 101.023201 47.307945 101.050476 63.587566 101.059227 16.281826 101.186859 35.411331 101.254158 19.43635 101.370483 26.998898 142.159592 98057.132812 142.173737 1146.438599 142.322754 21.486389 142.506119 104.898819 142.512894 61.231785 142.58783 25.0 142.87117 43.512508 143.220322 36.94886 143.260788 35.07616 143.443527 38.973877 143.817444 24.768213 147.456329 25.588669 326.986633 124.997795 327.991394 80.0 342.989349 68.307945 428.099701 52.332966 482.161774 1228.971558 500.172455 3314.381592 502.169159 1319.010986 502.190704 82.949959 END IONS BEGIN IONS TITLE=CCMSLIB00016264819 PEPMASS=389.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rovatirelin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C INCHI=InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23) INCHIAUX=WTXWDXWZGJGIHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264819 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264819 SCANS=880 36.489609 11.0 43.029427 632.0 48.235916 20.0 49.792294 11.0 62.352951 11.0 62.991898 108.0 65.704948 11.0 69.0756 114.0 79.058601 120.0 79.201088 11.0 81.012779 28.0 81.072708 231.0 81.077812 97.0 85.068069 108.0 91.66127 23.0 97.067284 78.0 101.060799 32.0 105.072067 95.0 109.066284 78.0 115.076027 126.0 119.004128 39.0 122.021233 88.0 123.081787 104.0 127.072319 123.0 135.487442 28.0 145.097931 92.0 149.554779 11.0 153.092224 122.0 155.029938 55.0 170.56601 11.0 174.402557 11.0 178.583893 11.0 187.105911 99.0 194.680984 11.0 195.095383 93.0 207.137253 11.0 216.122955 43.0 234.313171 11.0 253.093338 97.0 255.15892 86.0 260.824829 11.0 264.117432 90.0 266.145416 73.0 268.366394 11.0 276.041779 365.287994 276.04892 159.569138 276.370392 21.0 289.034668 63.0 335.4729 11.0 338.194 11.0 345.103119 59.0 389.118896 111.445946 415.612793 11.0 474.751984 11.0 492.811401 11.0 525.727051 20.0 612.671448 11.0 627.360229 11.0 667.67334 11.0 677.023926 20.0 678.332275 11.0 761.83197 11.0 768.836304 11.0 856.455078 11.0 891.164124 11.0 984.134949 11.0 1099.856689 11.0 1152.695312 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264820 PEPMASS=367.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rovatirelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C INCHI=InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23) INCHIAUX=WTXWDXWZGJGIHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264820 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264820 SCANS=881 56.057266 482.675873 58.073071 116.907616 66.992798 22.015982 69.038269 79.009872 69.075417 392.290344 79.024422 152.536057 82.032249 40.848724 83.064056 220.334305 84.046906 384.782867 85.012421 137.456375 86.099449 2955.143311 93.04641 116.8554 95.087242 44.884193 97.066742 43.054119 98.006889 228.106049 100.023682 1460.831543 100.040695 314.767731 110.006935 121.429146 111.027367 38.916851 112.022308 532.250549 112.066467 51.573303 123.07901 40.983425 124.020035 39.724823 125.019127 90.170189 127.032982 4344.036621 127.040909 55.256527 128.017578 382.531158 129.029831 40.873569 136.021225 18.632162 138.036957 208.744232 153.011597 324.556915 165.047272 824.929504 167.063675 587.909668 182.072739 23.101667 193.041779 418.11676 209.038635 465.280792 210.06926 633.780151 236.048721 60.766785 237.032455 192.393707 238.064117 52.207802 253.993256 32.149536 254.059235 3033.005127 255.066406 105.659706 255.075729 28.045197 282.054596 176.564392 367.209167 24.118208 END IONS BEGIN IONS TITLE=CCMSLIB00016264821 PEPMASS=385.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isotorabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17) INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264821 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264821 SCANS=882 43.0289 601.000977 53.046974 68.839729 57.040897 76.127312 61.020245 12.447858 69.038582 1174.188354 71.995331 31.926691 81.073303 58.967144 85.031509 9274.475586 85.041 143.377304 85.694466 17.103754 93.071472 34.45776 97.031479 1216.678955 97.053131 508.619415 99.003395 1008.439148 114.01355 133.822617 115.039948 662.366699 123.041138 72.232025 127.038605 295.507782 141.023407 5563.312012 157.050674 52.604988 169.017914 11869.858398 169.035049 166.159393 170.015625 134.636932 170.296265 19.170441 217.071396 428.133148 END IONS BEGIN IONS TITLE=CCMSLIB00016264822 PEPMASS=380.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=879409-35-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccccc23)CC1)C(=O)O INCHI=InChI=1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27) INCHIAUX=UEFWDVMEDFCHGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264822 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264822 SCANS=883 42.045887 243.88472 44.060371 55.170727 55.062225 2556.922607 55.067997 107.047363 56.056892 1977.92749 57.041119 250.832458 59.055672 127.556297 66.053116 103.71489 67.045845 112.415375 68.054893 218.017914 70.070023 1653.934082 79.058449 275.15332 80.052795 187.851105 81.07357 181.476212 82.068588 1014.54126 84.083977 125.9422 93.060349 63.878353 97.077888 165.240768 97.103111 736.550659 97.115974 27.79838 98.098564 6243.208984 98.110741 57.836334 99.108009 73.533539 101.062035 135.778595 104.051376 63.934654 106.065811 149.931854 118.0653 390.006897 126.091881 565.619141 130.064743 164.545288 139.054718 303.755615 140.048904 394.245117 144.081131 136.650314 144.101807 484.924286 145.083572 66.00502 165.070389 54.98988 166.065445 1650.356323 167.04892 75.704384 170.117584 1872.609863 171.113647 634.694031 194.059769 3506.52002 194.070984 262.013794 196.076035 277.755035 207.067902 94.053032 209.113754 11.56606 211.086624 1214.362793 223.086777 129.217361 236.105682 57.519424 237.102676 44651.058594 237.122772 272.196503 237.232224 22.669432 238.003113 14.828309 238.041672 48.451797 238.42366 17.604822 240.007004 27.676126 263.11795 10305.46875 263.132355 71.142059 264.271637 18.483021 292.145538 1734.620239 292.180237 35.693398 362.187042 75.629196 380.196899 3905.463135 380.212921 193.745728 381.221313 29.054976 END IONS BEGIN IONS TITLE=CCMSLIB00016264823 PEPMASS=409.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Icomethasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 INCHIAUX=NBMKJKDGKREAPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264823 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264823 SCANS=884 43.028481 125.353401 77.042305 159.889847 79.025093 66.095879 79.057465 94.860519 81.073013 139.069107 83.052368 42.927582 91.055832 351.097382 95.051071 78.48291 95.086937 48.992729 97.066765 23.361282 105.071533 562.796631 107.05011 49.912369 107.085999 283.184479 115.055244 45.470016 119.086479 431.360382 121.06591 882.004883 123.08213 110.733528 129.070053 69.656166 132.057053 94.396614 135.080994 207.790619 145.101715 91.143211 147.080734 900.609253 151.077133 110.206909 161.096512 317.335205 170.072708 31.415775 171.076889 139.264496 172.090363 83.61277 180.096863 42.109123 181.102829 89.222374 199.110641 66.245659 205.104126 51.17178 208.088699 130.150406 213.124863 59.410553 223.112 119.091286 225.125534 85.811958 227.146744 74.745697 237.12413 214.471359 239.141678 316.967682 261.164856 40.599934 267.17514 80.868126 273.103302 65.208763 276.149841 61.87278 277.158661 300.596313 279.173187 348.367798 281.152527 55.546608 291.170319 41.382538 295.170532 109.632866 355.196594 77.422028 391.168518 82.779755 END IONS BEGIN IONS TITLE=CCMSLIB00016264824 PEPMASS=452.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=S33084 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)OCC1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC21 INCHI=InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33) INCHIAUX=QQJHRQZZCNYDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264824 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264824 SCANS=885 55.063255 125.85968 84.085037 246.197617 98.06189 162.36734 111.105087 68.402122 130.065811 67.923157 152.06192 569.264893 152.893585 10.318276 153.069534 2847.841064 153.078583 68.125435 153.085739 50.252754 155.088211 36.865757 171.083298 53.87553 181.06488 10346.958008 181.073425 151.746506 181.078369 239.889816 181.087402 51.269634 181.09758 51.070377 181.888214 11.852316 182.681854 16.054193 198.091782 121.08213 214.112564 57.00428 252.137909 1095.767944 255.149109 1198.952026 452.217896 45.859535 452.232361 444.111938 END IONS BEGIN IONS TITLE=CCMSLIB00016264825 PEPMASS=351.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid [CCS=193.389]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1CCC(c2nc(-c3cc(F)ccc3)c3ncccc3c2)CC1 INCHI=InChI=1S/C21H19FN2O2/c22-17-5-1-3-15(11-17)20-19-16(4-2-10-23-19)12-18(24-20)13-6-8-14(9-7-13)21(25)26/h1-5,10-14H,6-9H2,(H,25,26) INCHIAUX=XWVBOPKUSVZZPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264825 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264825 SCANS=886 67.059799 66.713043 77.041946 101.722198 79.058304 275.945679 81.072876 276.760193 91.057274 265.907013 116.050087 281.03183 118.066055 42.880852 128.062134 25.529137 129.044815 102.940941 131.062469 45.585602 142.065018 53.987408 143.060318 282.283386 155.060791 74.221512 156.068726 79.021355 156.078323 24.440718 165.066696 35.678921 167.059784 46.207539 168.067688 115.229561 168.076736 113.93177 180.076431 166.183029 181.075577 271.279724 192.079559 25.828482 193.085236 84.622772 194.097046 36.074142 205.080872 41.266235 209.107834 209.504791 210.070175 163.530579 212.07312 77.796692 224.076233 112.235062 225.083481 38.108475 231.09198 53.812965 235.084229 37.947994 237.082367 91.90583 238.090607 287.647064 243.091461 63.821209 248.089233 50.746063 251.097061 463.823792 255.113083 42.803699 262.090851 74.789017 263.096008 597.701599 266.119781 63.561047 275.10022 55.012806 276.10675 52.529713 277.113403 258.765228 289.117035 81.339561 305.135071 181.51265 305.145508 1255.609863 331.143219 142.980499 332.14856 71.945007 333.135406 44.809711 350.139771 46.153126 351.127625 105.960236 351.150696 30571.876953 351.174164 93.019295 351.341705 35.393501 352.178558 35.218403 352.492157 22.530533 352.775818 13.060665 353.055328 13.932456 353.13205 37.526329 353.150177 162.76297 353.24353 19.491304 END IONS BEGIN IONS TITLE=CCMSLIB00016264826 PEPMASS=451.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sofalcone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1ccc(C=CC(=O)c2c(OCC(=O)O)cc(OCC=C(C)C)cc2)cc1 INCHI=InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30) INCHIAUX=GFWRVVCDTLRWPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264826 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264826 SCANS=887 41.051014 111.165749 55.027035 145.049515 69.074791 1089.658936 69.081474 118.198761 79.058693 474.418182 81.037109 275.67334 91.05674 382.799896 94.043884 169.397522 95.051254 693.666443 105.071442 4685.750488 105.084679 69.143738 107.050255 1320.475952 119.049942 1641.132812 121.029381 348.645142 123.040558 136.701523 133.065582 9018.807617 137.023697 18448.662109 137.033569 115.679504 139.03981 1717.65625 147.044388 2932.097412 149.02388 1351.657593 167.034058 4406.17627 195.029495 4656.395996 197.092743 155.563278 207.080994 235.591461 225.090729 622.599792 235.071487 97.491745 253.08609 412.191895 269.080872 5929.861328 279.065155 248.236603 297.076233 684.163025 315.086182 2416.314941 END IONS BEGIN IONS TITLE=CCMSLIB00016264827 PEPMASS=563.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tandutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38) INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264827 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264827 SCANS=888 70.065964 106.324554 96.082047 84.808754 98.09626 3968.81665 98.104713 44.421803 99.112022 12.562671 126.105881 72.283073 126.127693 19963.759766 126.13987 161.257751 127.148109 27.347988 563.339844 57.298031 END IONS BEGIN IONS TITLE=CCMSLIB00016264828 PEPMASS=405.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cloxypendyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2ncc(Cl)c3)CC1 INCHI=InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2 INCHIAUX=VBTNUSHFBRTASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264828 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264828 SCANS=889 43.019272 23.987904 45.035107 34.562229 58.065598 66.049072 70.06543 894.340942 84.0821 30.032099 97.065826 18.579138 97.0755 133.360641 98.083298 702.054138 98.097824 150.305588 100.075424 971.296204 112.097946 68.680328 126.115562 82.695152 128.09317 82.619576 143.118103 1080.742798 158.975494 22.444023 168.068161 53.496552 171.149124 824.585327 212.041565 205.922638 214.030518 74.417397 215.037537 675.63385 226.048889 36.320335 234.002136 688.629333 235.724228 20.264088 240.07222 734.835449 242.066025 17.352951 243.069489 149.493454 247.009521 4815.881348 247.023087 53.034161 247.032791 72.756699 248.993393 29.74794 249.005859 853.624695 275.016968 68.282745 275.027374 45.061157 275.040436 15825.672852 275.062347 35.991047 275.997803 19.353045 276.035858 25.274832 276.331238 18.608437 405.15274 354.219696 END IONS BEGIN IONS TITLE=CCMSLIB00016264829 PEPMASS=441.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Picumast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)oc1=O INCHI=InChI=1S/C25H29ClN2O3/c1-18-19(2)25(29)31-24-16-22(8-9-23(18)24)30-15-3-10-27-11-13-28(14-12-27)17-20-4-6-21(26)7-5-20/h4-9,16H,3,10-15,17H2,1-2H3 INCHIAUX=USCSJAIWXWYTEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264829 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264829 SCANS=890 44.051266 282.936859 56.050396 553.440002 58.06583 2434.238037 70.065376 1685.360718 72.081451 118.733368 82.064781 141.494843 83.061104 508.014984 84.068481 2087.779541 84.080978 399.009949 84.085785 65.433228 86.096024 104.83181 89.038345 108.986679 96.081955 228.826065 97.076561 280.757965 98.096413 154.665863 98.999992 213.571045 99.091797 3336.24585 99.104156 108.311775 100.109512 69.858711 117.06987 29.533304 125.015289 22057.40625 125.02816 100.076385 125.037857 47.99749 125.107536 631.384033 126.046227 41.291847 126.490204 17.562307 127.012062 2819.511963 127.123306 912.115906 147.079498 88.471397 215.116745 51.843254 223.095047 77.457077 231.100845 125.173286 251.130386 615.932312 253.127792 134.650879 260.130829 27.504322 274.143951 1299.811279 286.150116 45.456516 314.16272 170.548309 315.170074 2177.145508 405.215912 98.805305 441.193512 3431.685791 442.212952 159.045212 END IONS BEGIN IONS TITLE=CCMSLIB00016264830 PEPMASS=327.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etymemazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C INCHI=InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3 INCHIAUX=USKHCLAXJXCWMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264830 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264830 SCANS=891 42.035549 817.675293 44.050877 350.4729 55.055107 69.441895 56.051289 365.697632 58.065769 27900.341797 58.07523 138.543182 58.742268 16.695457 58.818958 10.172601 58.932255 17.420568 70.065224 179.577759 71.073761 376.125336 84.081291 185.506714 85.089516 524.588196 93.070122 37.119884 100.112206 11122.19043 100.122681 116.445015 100.867706 17.339228 100.984032 10.461813 179.073074 80.576302 180.081711 88.437225 185.041885 35.040794 192.074402 69.841805 192.07988 60.21603 193.086853 40.865768 193.090637 122.357803 194.096588 91.689682 195.103256 29.778393 206.098419 35.688499 207.104156 139.700195 208.112228 1734.984497 209.148987 21.650484 211.045395 212.358276 224.05246 57.11544 225.062836 204.20668 227.076004 816.980774 227.090912 39.326733 230.079193 34.891628 238.070236 59.370831 240.084244 3316.082764 240.097336 129.174606 242.079956 80.14296 249.149277 123.096947 253.09137 533.86908 282.126617 60.979004 282.13266 346.686188 327.188477 338.353088 327.193695 19.158777 END IONS BEGIN IONS TITLE=CCMSLIB00016264831 PEPMASS=539.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1891670 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)N=C(N)c1ccc(OCc2cc(COc3ccc(C(C)(C)c4ccc(O)cc4)cc3)ccc2)cc1 INCHI=InChI=1S/C33H34N2O5/c1-4-38-32(37)35-31(34)25-8-16-29(17-9-25)39-21-23-6-5-7-24(20-23)22-40-30-18-12-27(13-19-30)33(2,3)26-10-14-28(36)15-11-26/h5-20,36H,4,21-22H2,1-3H3,(H2,34,35,37) INCHIAUX=SBVYURPQULDJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264831 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264831 SCANS=892 41.040176 147.871567 43.030151 89.361259 44.013885 137.093552 46.066433 66.223045 55.018353 1351.866211 55.054516 291.162018 57.046673 154.787369 62.024361 4045.757568 69.03299 248.805237 77.038361 701.637817 78.035072 166.415695 78.046501 2160.922363 90.054993 854.886841 91.054161 1769.5354 94.029228 341.048889 95.049065 1397.641113 103.054153 1170.75 104.061981 30656.511719 104.074463 351.658295 104.358498 41.388477 105.059105 103.056557 105.08239 218.294922 106.028534 800.22052 107.048859 7253.805176 107.059227 63.389538 107.08548 149.785675 108.067909 1172.617676 111.056808 299.942749 115.054329 359.031219 117.069794 268.617889 119.036713 466.536469 119.051224 180.858994 119.085739 150.167557 120.044762 1379.386108 120.080795 694.692505 121.065155 766.776611 121.076584 166.99234 124.063889 78.18605 128.060989 473.339569 129.069733 3122.15332 129.105103 11.527748 131.047562 232.56369 135.054703 235.055496 135.080185 29477.435547 135.092392 195.221756 135.296021 29.82373 136.062714 2359.924072 136.091843 189.923096 136.099869 897.475464 136.11203 81.287262 137.070343 2389.611084 141.06958 1196.281982 146.060532 279.002136 146.09639 94.027222 147.078918 418.660522 148.061157 72.110992 149.070007 76.601746 149.098709 95.351479 152.061127 169.4646 153.070633 457.549835 154.078094 1146.157837 157.062393 102.694237 162.042923 241.536469 163.049149 901.751587 163.111877 289.514038 164.094055 2181.426025 164.102173 110.640457 165.069122 549.28833 167.085007 2381.636963 169.064789 133.10994 169.100616 1856.494507 169.111786 98.768234 177.069717 203.454819 178.064423 159.212204 178.077423 638.914978 179.085236 3839.032715 180.054596 357.203979 181.101395 113.898788 182.060699 99.712738 182.072815 3210.137207 182.096756 90.119713 192.077972 166.992126 192.084015 104.823936 193.101929 312.300232 194.071259 86.870506 194.096237 3289.126953 195.079102 1082.010254 195.11235 130.138214 197.096191 15935.839844 197.114105 111.057686 204.082886 313.2547 206.072952 85.083778 207.068527 276.26416 207.092194 228.053375 208.083893 1070.154419 209.132736 383.722504 211.122681 665.321228 217.098526 58.092495 219.117508 247.91069 220.076385 204.298111 221.092514 86.527748 221.105621 206.294922 222.091202 18406.792969 224.113022 70.926003 225.127274 324.371796 237.1008 268.948273 237.127106 2801.659424 239.117584 5132.543945 240.125748 10465.829102 240.145477 28.240486 241.144501 35.046776 251.13028 1405.399048 265.097137 2552.30542 267.115173 260.023651 267.151031 166.998932 268.157196 2178.081543 283.10907 136.069366 284.115234 2889.63501 284.149048 78.129494 311.138916 1046.764038 312.14682 28399.427734 314.159485 83.378021 316.136566 34.759514 328.163025 185.741013 331.173126 229.315536 332.152588 383.943573 333.159943 3915.773193 333.202728 39.954285 344.168243 152.668076 356.163635 5176.163574 359.13916 1543.638184 373.193176 257.646393 377.150024 106.600685 399.168365 415.710876 404.177002 113.250267 405.180847 2312.481201 445.203979 133.721451 446.214355 148.656174 467.232056 6165.410645 478.237793 2474.225098 493.212708 4340.925781 495.264832 505.041473 511.228088 197.373154 539.204224 43.101212 539.23468 191.220932 539.254333 17669.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016264832 PEPMASS=357.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pibutidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O INCHI=InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2 INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264832 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264832 SCANS=893 55.055141 1860.823242 67.029968 511.492615 68.049751 1470.429077 70.065239 10481.987305 80.049492 2597.397217 82.065659 5488.708984 84.0812 5656.208008 92.049675 12392.892578 94.065048 1594.736572 96.04438 8768.049805 98.096397 19674.802734 109.075935 7686.570312 110.060074 3120.251709 119.061165 773.427612 120.043884 3388.091797 133.086899 283.770905 148.040634 542.836731 165.065903 9216.330078 193.133133 21244.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016264833 PEPMASS=407.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isotorabine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17) INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264833 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264833 SCANS=894 43.019299 163.147491 79.021423 58.182529 85.028862 311.719849 115.037842 41.55085 127.037407 38.84407 END IONS BEGIN IONS TITLE=CCMSLIB00016264834 PEPMASS=401.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zuclopenthixol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2 INCHIAUX=WFPIAZLQTJBIFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264834 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264834 SCANS=895 42.034729 108.199219 45.034908 366.013489 54.034527 203.162308 56.050388 870.408691 58.065624 445.371826 67.053635 99.588753 68.049889 1055.071289 70.06514 1759.009033 70.072205 78.426178 72.044258 161.722794 72.082161 261.65155 74.060501 410.193115 81.057236 131.017685 82.065163 1992.949829 83.060715 277.110596 84.080605 510.332306 86.061081 63.407761 86.096283 148.727692 88.075729 280.718048 94.065857 258.631104 96.080856 981.695007 96.09288 114.464287 97.07605 4297.770996 97.088181 261.667114 98.059044 207.456619 98.084282 277.92627 100.075661 5304.710938 102.09111 139.808868 103.054451 175.150085 110.097687 173.483963 111.091454 627.57489 123.090843 210.34494 124.099129 235.406754 126.089394 15.854074 127.086258 421.147705 128.063049 369.346649 128.094223 2755.686768 137.108383 52.042088 139.123199 3127.755127 141.10202 511.020447 142.097931 82.597778 143.117538 572.796143 149.014236 72.737961 151.121674 63.169056 169.13356 312.273956 202.076843 270.329285 210.050491 231.555099 221.042618 1205.666992 223.050797 57.000324 231.003128 2799.155273 231.01236 257.22348 231.029175 69.987206 232.999725 553.850525 234.040665 17.208763 234.050568 219.966385 235.058441 1253.686035 236.064804 2117.550293 238.054642 1019.247253 256.009674 183.876892 258.005585 109.973442 259.036438 81.844162 269.017761 47.082111 270.969513 49.095978 271.034698 4988.585449 271.054077 44.895752 273.030548 1214.376343 273.049927 1859.241211 328.092865 396.394318 330.08313 60.714928 356.111115 1759.321045 401.14447 4577.183594 401.182343 78.581123 END IONS BEGIN IONS TITLE=CCMSLIB00016264835 PEPMASS=367.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirinixil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)NCCO)n2)ccc1 INCHI=InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21) INCHIAUX=RZCKTPORLKUFGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264835 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264835 SCANS=896 71.991226 97.795334 75.994446 115.170547 77.038567 180.138031 79.054153 302.957367 103.053123 199.438156 105.070061 489.612427 134.095886 164.335495 144.080734 296.234375 155.060089 25.055708 158.096222 62.456608 171.091492 113.924286 183.092667 52.86776 219.068665 1031.530396 242.073975 571.161621 263.02771 94.039955 278.051483 3541.937988 278.061157 286.420105 306.049866 424.936676 349.088623 111.99614 END IONS BEGIN IONS TITLE=CCMSLIB00016264836 PEPMASS=389.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirinixil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(Nc2cc(Cl)nc(SCC(=O)NCCO)n2)ccc1 INCHI=InChI=1S/C16H19ClN4O2S/c1-10-4-3-5-12(11(10)2)19-14-8-13(17)20-16(21-14)24-9-15(23)18-6-7-22/h3-5,8,22H,6-7,9H2,1-2H3,(H,18,23)(H,19,20,21) INCHIAUX=RZCKTPORLKUFGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264836 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264836 SCANS=897 42.035633 119.0 44.491867 11.0 55.997192 11.0 64.032585 11.0 113.563568 11.0 149.101639 56.0 152.476685 11.0 160.022812 11.0 169.86525 11.0 178.086899 114.0 268.402435 11.0 280.316589 11.0 355.704407 11.0 383.527435 11.0 389.073669 100.0 390.0914 68.0 546.726746 11.0 552.190186 11.0 638.179138 11.0 681.339905 11.0 818.954529 11.0 949.508545 11.0 954.936951 11.0 1056.703125 11.0 1152.078003 11.0 1195.101807 11.0 1245.203247 11.0 1259.611328 11.0 1277.760498 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264837 PEPMASS=395.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=diflucortolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO INCHI=InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3 INCHIAUX=OGPWIDANBSLJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264837 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264837 SCANS=898 43.018871 77.71109 55.055767 43.537964 55.060345 97.929176 67.053757 165.606003 69.033997 103.538391 69.070496 89.180206 73.045944 67.299438 77.039391 279.999481 79.055 196.307968 81.069382 24.749125 83.048927 139.701859 91.054474 697.216431 93.069939 415.393677 95.050034 103.356247 95.085762 340.65567 97.067429 32.030048 103.054497 73.054359 105.069893 568.662476 107.08654 471.396484 109.066734 58.913197 109.100456 466.919678 115.055756 135.64563 117.069946 86.754845 117.078987 61.38356 119.085335 276.218353 121.06443 3074.668457 121.071007 98.257195 121.100716 100.982452 123.059731 42.097561 123.07975 57.248032 125.074165 43.354523 128.064728 55.8843 129.070984 160.702438 131.085754 264.107361 133.06723 95.154663 133.101059 212.440933 135.08049 401.308075 137.096939 49.627052 139.092041 125.122658 141.069824 62.909683 143.084946 168.722458 144.057449 88.166328 145.064011 303.657593 145.101669 189.044418 147.080383 442.845978 150.100555 52.712906 153.069794 22.717209 153.091461 47.629856 159.082474 237.050583 159.091095 55.830196 161.059601 41.657043 165.070297 51.610271 165.090897 68.44931 169.063782 23.212511 171.0811 430.029816 173.096283 105.897324 179.085556 35.136944 181.103943 88.450478 183.07869 91.389679 185.096451 292.014954 187.076462 371.189636 189.108932 42.315079 191.084854 62.984821 195.112259 43.666458 195.118851 58.930523 196.086716 65.500214 199.111572 49.279961 203.106506 87.983521 205.10144 52.383133 208.088959 169.808365 212.072739 18.161581 213.08699 42.842182 219.116684 15.672229 221.094803 28.9324 222.104172 96.460754 223.112473 234.772354 235.113373 284.037933 237.120834 43.213108 237.128906 103.81601 241.120682 37.618275 245.098404 46.588097 247.145004 40.225883 248.118896 97.662315 251.107712 54.601559 253.121124 70.555466 260.118744 29.684467 263.140656 88.339828 263.147766 55.689209 272.120483 41.283127 275.143616 82.255936 277.159576 256.580231 279.166016 33.338276 279.173645 150.423615 286.135132 40.66378 293.155975 42.144127 301.158051 48.119576 337.179993 45.721889 340.180511 41.545101 END IONS BEGIN IONS TITLE=CCMSLIB00016264838 PEPMASS=441.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3581701 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26) INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264838 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264838 SCANS=899 145.003403 29.600887 163.079666 18.390448 441.071869 42.227863 END IONS BEGIN IONS TITLE=CCMSLIB00016264839 PEPMASS=447.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CVT-6883 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(=O)c2c(nc(-c3cn(Cc4cc(C(F)(F)F)ccc4)nc3)[nH]2)n(CC)c1=O INCHI=InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27) INCHIAUX=KOYXXLLNCXWUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264839 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264839 SCANS=900 44.051151 326.51535 55.029472 93.011032 83.060555 362.040985 106.039452 115.988182 109.042747 92.001579 140.044373 125.040184 159.040817 1062.468872 166.046799 95.988182 201.045776 58.522457 244.049393 85.003151 252.070648 189.003159 294.080414 140.545303 314.084869 275.385406 319.0755 103.992119 323.111267 98.011032 334.090973 362.950623 337.085724 75.481483 342.115479 553.491821 345.110382 63.50985 357.090088 563.773132 358.110779 125.040184 362.122894 1781.235718 365.115845 565.99292 378.101105 122.816994 385.121277 665.474304 405.127991 2023.980347 419.143127 559.447144 427.163666 430.937347 447.175476 2886.183838 END IONS BEGIN IONS TITLE=CCMSLIB00016264840 PEPMASS=284.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Octadecanamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCCCCC(N)=O INCHI=InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20) INCHIAUX=LYRFLYHAGKPMFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264840 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264840 SCANS=901 41.040028 396.71817 43.056141 386.758484 44.014416 95.072502 55.018791 129.342728 55.054741 258.987946 59.038319 97.735397 71.04908 125.06105 88.076828 277.452759 100.076164 73.011429 102.089905 183.287766 116.106628 88.275528 284.291748 498.289673 END IONS BEGIN IONS TITLE=CCMSLIB00016264841 PEPMASS=314.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sematilide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C14H23N3O3S/c1-4-17(5-2)11-10-15-14(18)12-6-8-13(9-7-12)16-21(3,19)20/h6-9,16H,4-5,10-11H2,1-3H3,(H,15,18) INCHIAUX=KHYPYQZQJSBPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264841 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264841 SCANS=902 41.027287 123.228386 44.049435 689.317444 46.065311 113.723351 63.022861 327.61908 64.030678 630.747986 72.081329 1003.080078 74.096474 1315.840088 87.100258 90.405266 90.034531 137.985001 91.041527 7997.515137 92.025543 3039.254395 92.03302 191.09729 100.112038 3028.025635 100.126114 120.540352 108.043953 192.291382 118.942276 37.682499 118.987022 52.094639 119.036575 43931.132812 119.049881 293.586945 119.288437 15.023207 119.653587 18.95664 120.056824 159.324463 121.03022 187.39563 134.061035 228.285538 135.06813 7719.036621 162.05452 43.040943 162.078568 58012.484375 162.09436 320.583588 162.447342 15.841726 162.771088 36.56102 162.944168 23.460192 163.379059 32.503101 198.021622 5432.604004 200.015533 53.053959 235.167603 254.128113 235.176407 95.14016 241.06398 33088.582031 241.526749 10.23488 243.061172 236.515594 314.152802 218.952896 END IONS BEGIN IONS TITLE=CCMSLIB00016264842 PEPMASS=310.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sapanisertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1nc(-c2cc3c(cc2)oc(N)n3)c2c(N)ncnc21 INCHI=InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19) INCHIAUX=GYLDXIAOMVERTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264842 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264842 SCANS=904 43.029404 200.500214 43.054985 103.02858 45.044807 109.980888 51.022923 78.682632 52.025791 52.489704 53.013676 29.107851 55.029324 105.326385 67.029678 170.999069 77.039703 82.28228 78.034012 645.682678 82.039848 96.815613 90.034157 57.164696 100.017616 38.218586 102.034821 298.156586 105.044762 613.101501 106.029053 230.543304 106.050903 61.930637 114.036011 55.707069 116.047394 248.949402 117.044411 147.721817 117.051811 44.144939 126.03212 313.344208 128.050369 62.650471 129.030533 56.197273 129.045624 249.442154 129.052902 75.399193 130.039291 253.955215 130.047546 92.822739 131.034821 80.775253 133.038818 715.197937 134.047501 1109.738159 141.044739 723.056458 141.054443 84.194519 143.060074 194.784546 144.043625 174.400757 144.05542 322.14624 145.038544 46.901386 147.053635 66.988304 153.043884 1123.052246 153.051971 92.121002 154.039307 509.305725 155.033569 48.019814 156.055862 138.856094 157.038605 124.977142 157.062088 62.554367 159.041321 211.638672 160.049667 416.638062 161.05838 76.714684 168.056 637.786011 169.040207 203.98967 169.048904 76.063896 170.069855 337.867767 170.075027 136.54303 171.055618 352.772064 171.066284 992.926819 172.050781 685.766357 178.041458 31.004656 180.055923 324.918182 180.894897 22.474703 181.039185 188.567368 181.050552 2456.947266 181.068619 49.596581 182.04184 41.05452 184.04895 29.088634 186.067047 100.495712 195.067322 49.127464 196.050079 1311.807495 196.06192 357.162933 196.076691 53.833111 196.237747 18.927521 197.044388 155.934586 198.066162 251.757889 198.078369 504.424683 199.061111 666.386108 199.071457 56.547592 208.062439 429.150574 209.045303 884.992981 213.077682 207.868942 215.074356 26.180267 223.059219 175.758377 223.074448 31.571676 224.052795 186.626984 224.058167 68.658669 224.068497 44.791946 225.059204 86.310944 225.088623 188.799149 226.071655 1208.383911 226.089554 86.222267 241.083649 981.688599 251.067017 4982.808105 252.061966 59.560795 268.032776 23.292233 268.072632 76.447998 268.094116 51642.8125 268.113983 294.42334 268.136658 14.322619 268.569977 13.403928 268.577606 25.598726 268.813477 13.802184 269.067322 26.457865 269.083557 122.02597 269.123474 47.531384 269.224152 15.797149 269.390594 24.512655 269.443451 15.242108 269.498871 31.08065 269.550446 17.335754 269.619873 19.635519 270.073151 15.970839 270.177704 18.000452 310.127106 22.246058 310.141235 5315.956543 310.162628 124.299751 311.157562 98.489235 311.548859 25.832899 END IONS BEGIN IONS TITLE=CCMSLIB00016264843 PEPMASS=332.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piroxicam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20) INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264843 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264843 SCANS=905 24.815725 28.605608 42.034481 174.03038 44.049545 223.9711 50.01487 75.060547 51.022697 153.084259 53.039223 84.320183 58.029026 169.943283 65.03804 64.394852 77.038528 290.676453 77.919106 36.787354 78.0243 33.413147 78.03392 8186.991211 78.043289 45.495911 79.029747 22.097698 91.053795 86.147423 94.052193 147.980835 95.06031 20383.693359 95.070656 145.046906 95.076645 65.809517 95.847435 19.84016 95.881577 11.144566 96.043869 505.162903 96.056343 231.148544 96.078064 27.985846 97.010757 227.56218 104.02581 85.189247 105.033112 197.265228 105.044136 406.683044 107.057961 80.14959 109.01017 368.503113 109.015564 34.118107 117.056908 32.59037 118.066025 131.242889 121.039566 9402.200195 121.050903 35.682453 121.065262 38.355583 121.368973 29.460583 122.235817 24.261171 123.056648 100.163765 125.00589 130.126709 130.066071 68.520058 135.998093 65.765038 136.087524 207.254501 137.004654 148.817017 146.060013 70.905014 148.050308 172.281952 151.993652 59.641941 153.001053 502.814667 164.017349 126.409241 164.082458 961.40155 168.995316 359.706024 194.028976 30.131952 210.02182 419.636383 217.078735 29.850113 217.084595 38.990379 END IONS BEGIN IONS TITLE=CCMSLIB00016264844 PEPMASS=354.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB 221284 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1c(C(F)(F)F)cc2c(c1)CCN2C(=O)Nc1cnccc1 INCHI=InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23) INCHIAUX=OQZOXHCRSXYSPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264844 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264844 SCANS=906 66.03302 88.222275 78.033463 486.733459 93.044899 420.353241 94.029251 230.907288 121.029984 96.737686 121.03965 24223.880859 121.052216 218.98555 121.673225 10.246245 121.947739 13.610796 122.037666 62.214878 185.045212 175.476883 187.061127 605.571777 234.056412 167.590424 END IONS BEGIN IONS TITLE=CCMSLIB00016264845 PEPMASS=384.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nelonemdaz [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1 INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26) INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264845 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264845 SCANS=907 52.030663 657.460571 79.041595 8273.350586 79.050323 40.644775 80.0383 102.42823 107.036644 7932.140137 108.029999 41.812019 135.031448 27814.109375 135.046402 135.213333 153.042328 5729.312988 END IONS BEGIN IONS TITLE=CCMSLIB00016264846 PEPMASS=321.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=enoxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21 INCHI=InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) INCHIAUX=IDYZIJYBMGIQMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264846 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264846 SCANS=908 44.050102 351.374756 68.051025 110.691078 70.06559 296.347412 92.049728 78.232979 110.040154 298.156433 111.035118 122.487679 117.043983 377.804596 135.057251 72.250931 136.042908 273.345276 145.038635 57.643742 152.036255 65.833488 164.038452 131.711517 172.088211 96.561012 177.069962 562.941284 178.053192 290.880524 179.050629 185.848785 179.060654 544.199768 185.057983 70.83078 186.064819 207.856018 191.047012 72.819252 192.067734 89.160805 204.056946 857.858582 205.064575 2158.543701 206.072357 3687.187988 206.082291 252.654541 206.111221 39.100719 214.09758 29.059584 220.085815 37.908253 229.103287 40.425133 229.109512 479.132263 229.122757 15.993576 232.053726 197.267502 234.10376 5225.105469 234.120224 35.722893 248.107742 65.774002 255.087662 127.172554 257.138916 978.273499 260.08316 508.647858 260.119385 53.429012 283.119629 66.882736 303.124084 169.890564 321.135712 95.884674 END IONS BEGIN IONS TITLE=CCMSLIB00016264847 PEPMASS=506.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Capromorelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35) INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264847 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264847 SCANS=909 39.024029 34.349468 41.03904 45.151924 42.034454 247.909607 44.051064 111.979889 53.851871 24.258181 56.051407 21.331652 58.006702 56.636662 58.052444 30.211174 58.06517 9631.533203 58.073334 130.670395 58.678474 16.23597 59.072037 43.875813 65.038696 327.889526 70.064629 219.387451 80.048622 104.528763 82.064423 236.753647 84.080452 93.179008 86.060493 39.161743 91.045166 80.966904 91.054176 25012.318359 91.064835 178.202255 91.160027 20.492105 95.059677 62.852226 96.063133 34.703129 98.060333 50.576061 99.091988 498.716858 100.075615 711.820801 105.069717 71.82235 107.033447 33.152748 109.075012 57.516701 110.060303 36.760464 110.072258 43.178448 111.055115 747.642151 115.055389 46.520634 115.087227 123.705551 117.069527 145.863983 120.080688 67.271141 122.045837 31.180233 123.052155 65.165855 123.069145 31.624126 124.062439 159.651505 125.071175 211.255508 125.077011 40.793236 127.062241 45.059566 127.086273 198.898743 129.101105 35.791134 131.087173 35.773098 132.081268 97.956528 133.064194 50.179661 137.070847 2462.010742 139.086334 165.605789 144.078217 46.114117 148.111923 845.006104 148.124771 122.223022 150.091629 396.903992 152.081985 151.409943 152.096298 38.126171 153.089813 2874.311768 153.10907 42.065659 153.386597 18.576807 157.097931 40.773052 160.077362 75.093834 162.091537 76.689049 166.098877 344.623199 170.099686 59.095078 172.112473 60.349197 173.106049 70.978844 176.104584 42.250648 181.100525 129.160889 189.138474 83.102333 190.122604 1698.90918 199.088287 64.66684 201.102783 359.613647 206.079681 107.665665 207.086472 45.476002 213.101364 109.917702 215.11792 3089.120605 216.315353 14.91667 232.142532 255.494843 232.147903 30.813446 235.143814 3296.604492 235.158127 87.698563 242.129425 115.945236 244.098221 10.167999 244.144363 21105.898438 244.161163 33.858173 244.180847 12.45555 244.937271 47.415524 245.133789 37.330589 245.168396 11.635432 245.221252 12.631513 245.352783 38.373852 245.427887 30.493544 246.671112 19.248289 247.142822 157.980606 263.139404 185.564911 293.165253 42.855286 299.154022 61.204857 300.153137 40.890915 301.166199 19.487516 306.168182 19.368191 313.163849 266.239624 313.177032 56.881214 322.190918 67.19677 322.197266 47.449398 334.184174 178.967926 334.190338 262.338684 341.158447 179.206787 354.204102 32.355618 369.194977 34.882805 391.209595 206.749954 392.223297 76.48455 398.220428 97.127655 399.222687 53.185505 403.214905 38.836147 421.223724 1454.529907 459.237091 22.605537 END IONS BEGIN IONS TITLE=CCMSLIB00016264848 PEPMASS=528.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Capromorelin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35) INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264848 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264848 SCANS=910 151.084885 193.691284 437.201935 428.780609 528.261108 464.279205 END IONS BEGIN IONS TITLE=CCMSLIB00016264849 PEPMASS=337.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apovincamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC12C=C(C(=O)OC)n3c4c(CCN(CCC1)C42)c1ccccc13 INCHI=InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3 INCHIAUX=OZDNDGXASTWERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264849 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264849 SCANS=911 44.049843 466.301086 56.049938 361.792847 58.064861 158.143463 68.050201 78.915375 70.064934 123.215378 79.054497 39.629128 82.064896 249.004303 91.054184 765.704346 96.080383 56.736546 98.096199 162.841751 103.054062 53.973289 105.06926 200.366119 110.095329 88.692398 112.112274 102.55687 115.053772 236.751923 117.070175 67.006012 119.086716 184.904755 128.061035 56.328438 130.064545 70.863228 131.072739 72.702026 134.096481 138.011459 144.081329 281.703735 146.095917 76.014793 154.074905 45.921394 156.077972 88.801666 158.094971 82.265549 160.074539 77.64962 161.107513 31.388834 165.071579 117.835304 167.072998 92.597221 178.064117 70.060814 178.074387 36.001938 179.084915 139.612198 186.086334 13.936514 191.074142 286.957367 192.094543 160.425842 192.10408 71.960449 193.097168 125.54248 194.117661 98.665138 195.10495 72.127762 204.080475 400.666901 206.097061 464.434418 206.103653 73.644295 208.111526 338.13092 209.119034 412.432587 216.102539 43.443913 217.085022 128.438873 219.104019 413.751495 220.104797 36.34351 223.136002 188.399445 232.110229 71.797729 232.122192 51.109325 234.128036 648.935913 235.137375 339.199982 238.085632 113.613388 238.090103 33.599384 239.092911 344.847595 240.103073 63.879131 246.128906 39.342903 248.131027 143.033127 248.142578 369.543579 250.0858 186.770813 250.161331 189.212555 252.098419 171.100601 252.113586 71.841499 253.107529 321.972534 260.144012 130.076706 262.124786 57.418751 264.095398 50.023426 264.102264 300.575653 264.15921 22.26737 265.100433 26.916059 265.109589 917.350525 265.118164 60.830345 266.117249 1234.141968 266.155579 35.175957 267.132141 286.825195 267.379028 24.45108 268.132507 1730.852539 275.118011 56.48624 276.12442 200.267227 277.111847 163.897003 277.169769 503.609009 278.111816 127.409355 279.125366 1323.848145 280.13269 8575.082031 280.153442 113.261108 282.181488 49.091591 290.116486 103.49015 291.115692 84.784332 291.125366 403.485046 292.134399 1048.766235 294.134338 87.098465 294.148468 10121.65918 294.164825 99.78717 305.140533 59.820038 305.156891 95.967094 305.166351 24.712997 306.14856 139.74118 306.16925 54.408253 307.143066 802.067932 307.158966 60.656174 308.152008 1799.930786 308.164551 4228.680664 308.195251 10.255782 309.178558 165.875565 309.19696 102.868881 320.164612 421.4729 337.191254 14178.357422 337.204285 48.02446 337.219971 58.479439 338.18512 114.86808 338.198914 114.802979 END IONS BEGIN IONS TITLE=CCMSLIB00016264850 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apabetalone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(c(OC)c1)c(=O)nc(-c1cc(C)c(OCCO)c(C)c1)[nH]2 INCHI=InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24) INCHIAUX=NETXMUIMUZJUTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264850 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264850 SCANS=912 53.038334 65.332298 65.038727 134.309372 66.034279 27.292311 67.054977 42.325069 77.039375 127.902557 78.033394 42.439178 79.017181 20.08223 79.042503 64.234467 79.055397 69.315742 80.04847 133.054565 82.027946 67.175262 91.053551 129.707199 92.049004 146.695923 93.031799 15.832313 93.069672 62.879871 94.028641 133.147202 94.038574 32.160404 95.013229 217.088333 95.049751 136.738434 107.037376 154.122818 107.048874 37.454063 108.020233 43.681648 109.028587 40.450497 109.051125 99.573906 110.036552 263.333527 111.048256 35.840595 116.047905 31.360258 118.029854 56.282314 118.064911 131.853851 119.01255 37.839199 119.037018 65.318398 119.049789 129.440781 120.043777 118.289017 121.064018 97.901611 122.0186 57.465359 122.023399 742.964111 122.02829 30.137636 122.035934 217.591919 122.059227 112.18618 123.005928 24.961067 123.044662 36.174309 124.074516 20.760307 125.059311 62.373886 132.080444 37.2351 134.025146 18.448328 135.026016 34.425774 135.031998 478.5289 135.044083 99.496086 135.05542 42.40744 136.039017 623.502075 136.050568 75.220604 137.048843 183.409393 137.060318 93.971451 138.031509 1851.059082 147.03064 40.422852 148.039139 136.970703 148.076111 1144.933716 148.083359 20.288122 149.060959 214.811203 149.074036 24.071705 150.054886 143.714935 153.051834 44.777454 162.03923 45.657616 162.092178 43.716919 164.03331 67.100266 165.042084 5169.837402 165.053925 64.171379 165.060257 104.96656 179.083267 29.706179 180.065735 683.680176 192.102631 44.549873 205.061188 133.882767 239.090744 21.11607 240.089767 23.714153 240.102875 95.638458 240.12529 26.241461 253.103973 24.412109 267.113251 100.572266 269.092072 151.280151 271.108154 58.874744 279.111786 38.3363 282.096954 18.380487 282.102753 45.183563 283.108093 759.25354 284.105957 19.080606 284.129181 89.062393 295.105804 31.012854 297.086517 75.433327 297.120178 44.818428 297.124512 598.788086 298.12561 153.558182 298.132233 585.567566 298.141052 40.334057 299.131805 92.158554 299.138275 615.323303 308.112549 35.9408 309.123566 172.737885 311.102722 610.897949 312.101685 79.701508 312.110718 2449.582764 313.106018 18.803921 313.118835 48.15089 325.114014 43.402763 325.119324 150.168762 326.112549 26.453598 326.125916 11399.290039 326.142883 56.441231 326.149567 69.010056 327.11615 54.463783 327.133331 14035.614258 327.147308 18.591772 327.152344 60.920563 327.185791 18.830534 353.157043 31.463152 356.13562 446.00708 371.123779 30.259554 371.140137 33.686977 371.160675 15398.18457 371.185028 57.50238 371.201904 27.750237 371.223511 16.529684 372.186035 40.278698 376.040741 16.81118 END IONS BEGIN IONS TITLE=CCMSLIB00016264851 PEPMASS=522.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taurohyodeoxycholic acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=HMXPOCDLAFAFNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264851 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264851 SCANS=913 148.00444 2965.305908 150.008163 46.53223 486.267212 1669.853394 486.290985 93.875526 504.278625 114.80545 END IONS BEGIN IONS TITLE=CCMSLIB00016264852 PEPMASS=346.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bms 182874 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C INCHI=InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3 INCHIAUX=MJRGSRRZKSJHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264852 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264852 SCANS=914 42.035294 124.632637 42.044975 15.031928 44.049583 26.093733 55.018967 49.464314 68.048843 125.390739 85.45549 19.281658 98.06073 59.743645 114.046455 55.858177 115.054268 4402.055664 115.062653 127.060158 127.054535 234.284851 128.062439 1174.624878 129.070297 1637.103394 130.065765 160.80925 130.080414 18.034647 131.072647 669.816895 131.083328 12.771676 139.051346 11.778656 140.04924 41.323048 141.057327 284.9328 141.069778 137.266266 143.076767 100.686111 144.057938 59.409866 144.080505 274.98587 145.066437 50.59605 154.064972 643.948059 155.056564 23.99378 155.062363 32.090153 155.072845 1402.446045 155.089935 19.443928 156.066147 90.835022 156.080765 15101.166992 156.089355 59.795502 156.093521 105.092705 156.099197 170.238556 156.187805 38.555939 157.00766 20.729507 158.09642 155.453796 163.023529 28.634569 168.082825 374.287201 170.096298 9269.314453 170.106674 103.156097 170.866486 15.170261 171.093826 44.861782 171.103897 18761.833984 171.118668 116.30043 171.539688 27.902807 171.908401 11.471836 172.077148 91.922073 172.09552 18.535898 173.081818 39.727848 173.830048 25.281359 174.015549 109.518242 186.091263 654.829712 195.104797 70.604347 196.112244 28.513115 197.115753 35.925327 198.114838 34.224957 206.063873 163.956985 207.090942 45.096622 209.106934 118.457573 211.085999 190.920319 211.10907 18.416601 218.064758 89.199715 222.129166 10.176577 223.120651 27.674942 223.126541 47.731495 223.143295 45.015182 224.116714 40.954662 224.131256 307.050323 224.136902 53.505733 225.124069 30.449524 226.109879 92.040817 234.056915 364.216705 237.140244 96.212868 238.132874 101.678505 251.062805 43.586006 346.120087 66.315041 346.126953 59.864063 END IONS BEGIN IONS TITLE=CCMSLIB00016264854 PEPMASS=575.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ataciguat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(NS(=O)(=O)c2ccc(Cl)s2)ccc(Cl)c1 INCHI=InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27) INCHIAUX=PQHLRGARXNPFCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264854 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264854 SCANS=916 86.059692 916.707153 92.049484 890.12738 154.004868 1292.082642 234.984482 3621.760986 243.080002 2025.781738 268.946136 447.688751 269.953522 10880.044922 333.916595 3801.259277 458.025696 535.524658 END IONS BEGIN IONS TITLE=CCMSLIB00016264856 PEPMASS=593.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ataciguat [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(NS(=O)(=O)c2ccc(Cl)s2)ccc(Cl)c1 INCHI=InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27) INCHIAUX=PQHLRGARXNPFCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264856 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264856 SCANS=918 86.060234 427.468933 92.049736 152.721817 104.955795 95.685059 125.992683 61.898846 154.004913 519.742493 180.917709 262.20816 234.98587 1312.771973 235.97168 61.834496 236.980148 361.592773 243.07933 408.655121 269.953766 4316.139648 270.948486 160.276611 271.952301 1464.831055 333.916321 2885.758789 335.913361 1604.73291 378.071777 293.857452 END IONS BEGIN IONS TITLE=CCMSLIB00016264857 PEPMASS=470.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163452 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O INCHI=InChI=1S/C25H28ClN3O4/c1-32-23(30)17-29-24(18-7-5-8-19(26)15-18)27-22-10-9-20(16-21(22)25(29)31)33-14-6-13-28-11-3-2-4-12-28/h5,7-10,15-16H,2-4,6,11-14,17H2,1H3 INCHIAUX=ZMHQMVCRHNNQRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264857 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264857 SCANS=919 39.022579 96.423225 41.039074 180.063889 42.033478 104.066704 44.049622 296.797211 55.018078 49.145454 55.054108 1175.795044 56.049175 577.146729 57.058662 155.497314 67.055351 73.516113 69.070694 566.03009 69.0812 42.79565 70.065018 2144.034668 72.080246 174.750977 79.055473 66.486168 80.049149 70.702354 81.069756 57.657314 82.065315 186.498032 83.07267 93.468948 84.080376 7793.623047 84.088745 31.366142 84.095665 47.910629 86.095177 349.495819 96.080307 440.92276 98.086998 92.118958 98.096191 42510.472656 98.107925 464.841614 98.214691 14.167716 98.231987 21.002571 98.384506 58.947353 98.391586 40.305878 98.672508 18.56208 98.68708 14.63038 98.699371 12.426685 98.833214 15.566175 98.996223 13.179758 99.092491 57.352287 99.159126 14.016443 99.231728 20.713116 103.054367 98.644836 105.034851 56.228279 105.070709 110.510201 110.096016 55.727974 111.104424 97.658501 112.111198 74.326981 124.112228 228.036774 126.127541 9816.693359 126.135315 123.645256 126.140961 38.415684 126.886185 10.694705 133.064529 78.737106 152.026001 66.822624 182.0354 136.475174 210.031677 69.967567 234.080078 62.955101 262.075439 71.254059 270.068115 1489.199097 271.068481 51.961941 275.082214 134.422516 276.08548 117.767708 289.097015 102.038895 290.104797 3379.264893 295.058441 20.176283 296.033417 144.817963 325.072235 753.811218 325.083679 136.989594 327.070557 187.885696 343.041656 15.647657 353.068115 1151.158081 353.094208 52.844048 355.06427 314.139099 355.07962 49.117062 357.062531 1068.931885 358.079803 39.91433 385.095154 1975.105347 386.092133 35.72686 387.088806 122.118721 411.167633 38.328403 440.154999 31.784914 468.16098 37.894192 468.169861 99.973419 468.176971 47.747765 469.175171 36.994968 470.080994 24.889246 470.146484 43.881477 470.161407 54.592426 470.183807 22538.642578 470.207184 385.459808 470.232147 43.142834 470.280365 29.285793 471.170258 51.050133 471.442932 12.735785 471.692627 24.623287 472.623718 20.720505 END IONS BEGIN IONS TITLE=CCMSLIB00016264858 PEPMASS=498.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prenyl-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c(Oc2ccccc2)cc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1 INCHI=InChI=1S/C28H24ClN5O2/c29-23-5-4-6-24(14-23)34-12-11-32(19-28(34)35)18-25-16-31-20-33(25)17-21-9-10-22(15-30)27(13-21)36-26-7-2-1-3-8-26/h1-10,13-14,16,20H,11-12,17-19H2 INCHIAUX=JAUARQFUHQYXHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264858 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264858 SCANS=920 39.074974 43.908825 54.034691 238.51178 56.049519 1155.282104 69.045776 62.942383 77.037788 149.342224 81.044533 13791.130859 81.053406 226.955032 82.027588 34.462242 82.0606 111.194641 83.050858 38.485973 95.059669 593.642151 108.055977 194.228683 108.069984 47.156197 109.078217 122.147469 110.070358 174.271042 117.05777 60.947121 119.071892 170.160309 122.071167 987.563293 124.051483 80.399498 124.087112 101.682831 127.019356 151.251663 131.072968 92.826065 136.087997 276.750458 139.016891 201.702957 140.025833 713.693115 140.049271 107.345055 141.070221 256.611847 142.022644 116.731407 151.057175 98.400055 153.034286 157.906174 153.07019 2588.937988 153.097778 47.224865 154.04184 929.924805 156.041504 128.212418 163.053406 70.187538 164.025253 152.685242 165.06987 84.528671 166.002167 51.639973 166.040573 229.50705 168.05719 576.585144 170.055008 107.209297 180.080643 794.353638 180.096558 65.306992 181.052399 1435.116943 181.065857 508.313782 182.036606 102.649033 182.051895 172.210571 190.065826 1292.646362 190.078873 68.661964 192.080383 59.569973 193.052475 1316.875122 195.068588 2920.941406 195.080276 113.227554 197.064041 297.54306 206.060486 170.743774 207.069672 199.913483 208.040207 36.178486 208.075928 7559.583984 209.048187 3134.928711 209.061493 44.208179 211.042725 128.588531 223.063599 572.301575 223.07605 108.404762 225.055878 82.436241 232.065231 19.550316 237.102417 47.974152 244.063492 64.018723 251.118362 579.013733 261.090698 729.403503 261.101532 209.987808 276.114685 1198.966797 279.111847 127.239075 288.114532 1875.986328 288.129669 20.611681 288.138153 10.00999 289.085327 1500.775391 289.124237 92.182541 359.090546 74.456741 361.111847 532.889465 373.111084 93.557037 390.136627 1531.30957 392.129944 43.043762 418.13266 1359.669922 418.164276 51.095413 420.493835 27.458645 420.558228 16.663214 498.170471 2262.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016264859 PEPMASS=353.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Luliconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(=C1SCC(c2c(Cl)cc(Cl)cc2)S1)n1ccnc1 INCHI=InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2 INCHIAUX=YTAOBBFIOAEMLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264859 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264859 SCANS=921 41.026192 102.966225 42.034576 102.774292 52.017815 102.534866 53.012867 101.767883 56.979599 63.474739 68.036774 3341.297607 68.045883 62.286613 68.978981 684.408997 69.044777 243.851135 69.974083 693.344299 70.994789 42.557415 79.029121 1307.298828 83.991249 163.419327 91.054329 112.114273 94.040184 224.631989 95.990852 595.563538 98.006432 39.014763 100.008324 54.20018 106.039688 5829.744629 106.051971 53.875851 107.036987 45.2761 108.985298 148.955475 111.000771 969.286499 113.94458 63.686394 118.039993 282.815887 121.03846 36.690205 123.000732 8349.954102 123.015106 66.513016 123.077538 26.495804 123.081924 11.749081 123.7024 16.317209 123.998245 162.699966 138.0121 3536.071045 140.009811 75.381432 149.959427 42.601009 149.969604 14.39141 150.011887 27380.529297 150.025986 132.336273 150.033646 38.116436 150.178391 10.328398 150.891876 20.72888 151.009888 109.497688 151.02533 31.915146 152.007797 490.44577 167.978531 21.257957 181.984848 316.009827 218.081604 52.146084 218.089127 42.349876 249.956833 54.379707 250.960098 29.106537 274.087433 122.397171 275.089417 155.85849 286.019897 25.731012 317.996185 42.64909 353.14093 399.442505 353.969513 579.191711 355.967529 70.374664 END IONS BEGIN IONS TITLE=CCMSLIB00016264860 PEPMASS=299.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Xanoxic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1cc2c(cc1)oc1c(cc(C(=O)O)cc1)c2=O INCHI=InChI=1S/C17H14O5/c1-9(2)21-11-4-6-15-13(8-11)16(18)12-7-10(17(19)20)3-5-14(12)22-15/h3-9H,1-2H3,(H,19,20) INCHIAUX=NYKPKXPWOWUPJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264860 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264860 SCANS=922 92.025726 155.785934 128.061646 180.709137 140.057785 97.758041 155.051132 277.295135 157.064133 201.59848 159.16951 10.413985 168.055161 108.892319 213.055023 808.452698 239.034546 210.009857 257.044312 2297.257324 END IONS BEGIN IONS TITLE=CCMSLIB00016264861 PEPMASS=574.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-791943 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=[O-][n+]1ccc(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc1 INCHI=InChI=1S/C24H17F10NO4/c25-20(26)38-18-6-3-15(12-19(18)39-21(27)28)17(11-13-7-9-35(37)10-8-13)14-1-4-16(5-2-14)22(36,23(29,30)31)24(32,33)34/h1-10,12,17,20-21,36H,11H2 INCHIAUX=VIOWRSXFEPSZFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264861 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264861 SCANS=923 65.038704 3655.531738 80.048683 381.851044 91.845528 70.017067 92.032089 21.02788 92.049477 48424.113281 92.061172 427.877655 92.112625 61.73658 92.455627 64.08989 93.045235 79.513939 93.061203 526.523376 106.029938 103.573868 108.044273 542.980469 109.020058 169.055832 109.052345 91015.304688 109.355164 227.978363 109.361732 190.830627 109.931129 30.426134 110.064194 110.749481 110.848259 28.852268 147.670425 10.220557 151.054001 101.92926 152.062881 455.680817 166.066925 60.325428 179.049088 261.147339 179.054703 223.008713 180.05603 366.42157 182.070343 283.582184 197.059677 705.020813 227.050247 10826.714844 243.108871 209.729507 247.055298 2547.460693 248.068787 20.145651 271.098572 666.771851 318.045502 727.157715 326.05542 63.98502 346.039398 676.467773 346.073029 126.35331 348.045105 86.970039 348.059296 263.470367 393.032562 230.869339 394.044006 2121.990723 410.099915 623.306152 414.051636 488.839355 415.056 1564.392822 437.109772 68.368294 438.091919 1400.203979 443.051453 583.322449 456.104218 1422.451904 461.043579 481.009674 465.054047 18370.117188 465.078827 301.044952 478.101959 65.661674 487.101379 136.931335 506.098816 8648.726562 506.133057 131.95282 526.105835 79.501038 554.099304 1233.444214 573.516296 69.678734 574.106873 34548.953125 574.136169 303.503815 575.850647 51.882229 576.204163 18.822304 END IONS BEGIN IONS TITLE=CCMSLIB00016264862 PEPMASS=631.803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diatrizoic acid [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) INCHIAUX=YVPYQUNUQOZFHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264862 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264862 SCANS=924 148.039017 54.880795 192.052902 80.822487 233.056076 796.079773 360.967834 4664.693848 441.861969 64.60376 END IONS BEGIN IONS TITLE=CCMSLIB00016264863 PEPMASS=614.777 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diatrizoic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) INCHIAUX=YVPYQUNUQOZFHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264863 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264863 SCANS=925 148.037918 35.412739 192.053772 102.785591 233.054535 289.459381 360.967896 1572.335938 360.994507 20.281492 468.851807 33.807014 END IONS BEGIN IONS TITLE=CCMSLIB00016264865 PEPMASS=358.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IMISOPASEM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2 INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2 INCHIAUX=MTQZSJFDXWEENV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264865 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264865 SCANS=927 41.011314 16.461332 42.034279 19.036991 44.049305 195.849731 53.038727 52.291016 55.053963 48.682781 56.049278 230.523239 59.060459 35.982281 65.038727 20.292929 67.051636 11.055085 68.051491 44.42738 70.065125 40.099735 72.388779 13.280138 77.038452 118.700729 79.054199 465.183411 80.049019 225.203033 81.069695 1251.423828 82.064163 130.633118 83.085472 36.73119 91.053612 15.673956 92.049385 34.081448 93.057236 132.473633 95.085396 44.816437 96.080055 390.434265 98.09639 1037.904785 99.093163 23.387638 105.056923 95.511154 106.06488 311.898132 107.073204 240.866272 110.096809 68.306213 119.05999 30.657169 120.067009 81.241943 120.080757 27.448713 121.07621 525.597107 122.09684 124.006996 124.111992 532.205505 125.110939 28.638042 126.128799 19.043756 133.075455 116.997902 133.088501 37.229 134.067612 20.145386 136.086731 44.876221 138.103012 480.904907 138.114105 91.301987 141.138107 600.454529 141.147049 41.842365 147.093246 75.168495 151.124359 73.969223 153.137833 72.266243 159.091827 45.920006 165.121063 29.785973 184.111862 40.634541 189.139236 107.216667 199.123657 46.127491 201.136353 115.356224 203.15567 33.914238 218.165634 1241.394409 219.160645 21.52656 221.201431 807.981934 235.190475 17.153692 242.168045 20.26965 244.182526 50.686371 259.193878 38.637531 261.207855 469.809631 262.203979 27.674137 298.223083 35.658623 298.228729 398.716278 299.227234 117.054085 315.248413 59.441769 315.254669 56.169605 341.260284 30.047312 341.269562 391.519257 342.278687 17.709993 358.296417 2686.270752 358.330688 41.479927 359.292664 51.267639 359.320129 13.865232 END IONS BEGIN IONS TITLE=CCMSLIB00016264866 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taurohyodeoxycholic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=HMXPOCDLAFAFNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264866 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264866 SCANS=928 38.964149 30.625097 55.016586 19.477386 55.054295 129.002594 67.054276 222.198944 69.070404 43.429745 79.053741 136.416473 81.070068 687.343445 81.08445 28.242699 83.085136 135.205505 85.062401 71.818924 91.054245 168.756516 93.070351 531.337158 95.085274 236.345703 97.064034 62.90366 105.069054 357.878876 107.085472 491.57666 108.011261 146.864929 109.061958 37.309032 109.101265 214.982712 117.068886 47.674629 119.085075 357.874847 121.10128 273.005005 123.079033 47.766026 126.021927 1773.720947 133.100555 308.470306 135.082443 33.448715 135.116318 368.098633 145.101257 219.478683 147.117508 279.731384 149.132278 405.363098 151.11174 68.977905 159.117203 171.139832 161.132599 435.91217 163.109894 97.269348 163.149017 171.56044 165.125946 42.053921 173.133316 69.838104 175.113693 40.579952 175.148392 271.61615 177.125671 305.781982 185.130234 41.544331 198.042816 11.314083 201.165222 273.60611 203.142853 135.335571 203.178909 80.492607 205.160461 29.00036 208.062866 457.653259 210.089905 20.452497 212.153564 78.848289 215.179504 206.424591 217.16098 30.65172 222.078384 67.633751 225.162994 77.760643 227.176453 49.93388 229.156586 62.382103 229.196579 20.183788 231.175201 27.147377 235.132019 20.463848 236.094711 39.006199 243.210678 49.185303 257.191162 41.701786 260.093689 43.561565 262.106354 20.651203 262.116425 44.504017 273.221375 12.47813 276.12796 88.829063 279.206818 43.53904 288.12854 196.479248 297.254761 77.035255 297.282898 21.165323 300.126587 75.790131 302.144257 53.521599 314.139954 74.585892 316.15741 83.039597 321.25415 185.858307 321.261871 204.895325 329.161438 49.325123 330.177094 70.513237 339.267914 622.281433 339.287689 54.205742 340.273773 28.49894 356.18924 80.496391 372.218506 67.888725 382.20166 50.78598 384.221985 58.075539 409.223206 26.59243 409.233582 20.833006 464.282593 961.279236 465.28183 31.942577 END IONS BEGIN IONS TITLE=CCMSLIB00016264867 PEPMASS=371.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1010975 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1 INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3 INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264867 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264867 SCANS=929 43.018932 57.476364 53.03828 63.684612 82.027451 88.222176 91.053909 2968.119629 91.059486 35.241684 103.053642 120.889893 105.069656 77.939804 108.032112 93.352303 109.064651 36.38829 115.054329 281.151733 116.060745 376.493561 116.93338 389.003479 117.031654 435.978058 117.045723 20.038773 119.08429 41.041325 123.041626 52.328163 129.070114 583.821838 131.084946 2065.334473 131.094849 128.16098 131.106003 41.632698 132.080948 87.638733 141.929092 54.539867 143.943924 160.900055 145.941956 185.897827 157.959137 55.596928 168.939484 70.037697 179.409515 30.761053 195.950775 147.574631 197.948669 111.896927 223.945312 4994.898438 223.962448 52.260509 225.503876 17.718954 225.943085 1508.996948 225.961136 25.283766 241.956833 198.196701 353.038757 166.122284 371.045898 283.105011 371.050507 121.041306 373.048523 226.864258 END IONS BEGIN IONS TITLE=CCMSLIB00016264868 PEPMASS=425.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pifarnine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCCC(C)=CCCC(C)=CCN1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C27H40N2O2/c1-22(2)7-5-8-23(3)9-6-10-24(4)13-14-28-15-17-29(18-16-28)20-25-11-12-26-27(19-25)31-21-30-26/h7,9,11-13,19H,5-6,8,10,14-18,20-21H2,1-4H3 INCHIAUX=DVJCPEWCHQLAEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264868 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264868 SCANS=930 39.023174 149.103333 41.038677 695.971924 43.054958 272.593872 51.414528 10.905167 67.053711 1078.192993 69.069832 6058.697266 77.038246 2343.845215 79.043251 20.810982 79.054146 3282.387451 81.069618 17419.769531 81.080742 130.576859 85.075592 2302.436523 91.053673 171.982346 93.069992 1197.675659 95.085228 5510.916016 105.033051 640.189453 107.085732 601.120422 109.100502 808.548096 121.101173 1173.5625 123.11721 78.577499 135.043777 80147.25 135.115906 109.905167 972.169006 10.094833 END IONS BEGIN IONS TITLE=CCMSLIB00016264869 PEPMASS=353.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GPD-1116 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1 INCHI=InChI=1S/C22H16N4O/c27-22-19-18(14-15-8-3-1-4-9-15)24-25-20(19)17-12-7-13-23-21(17)26(22)16-10-5-2-6-11-16/h1-13H,14H2,(H,24,25) INCHIAUX=NOZMPLJNURLIAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264869 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264869 SCANS=931 65.038528 228.191467 68.036217 417.957245 77.0382 488.190582 91.054588 2429.14209 103.054047 96.04689 106.05336 12.003907 116.047836 143.749908 123.000816 379.902527 128.049194 155.492249 138.01355 235.484421 150.012268 1143.718506 218.082062 167.503967 219.093185 440.132965 247.086121 78.992188 274.08609 2180.853271 275.834595 23.023445 353.139832 7733.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016264870 PEPMASS=501.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-K399UL8OVB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)NCc1cc(-c2nc(=O)c3cnc(-c4ccc(C(F)(F)F)cc4)cc3[nH]2)c(Cl)cc1 INCHI=InChI=1S/C25H20ClF3N4O2/c1-13(2)23(34)31-11-14-3-8-19(26)17(9-14)22-32-21-10-20(30-12-18(21)24(35)33-22)15-4-6-16(7-5-15)25(27,28)29/h3-10,12-13H,11H2,1-2H3,(H,31,34)(H,32,33,35) INCHIAUX=SXZOHBBSSIEDDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264870 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264870 SCANS=932 94.028038 54.207664 172.037766 164.338699 222.05188 707.690308 265.058319 3083.273193 414.062622 1278.254639 501.12915 5130.020996 501.155426 243.240021 END IONS BEGIN IONS TITLE=CCMSLIB00016264871 PEPMASS=469.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=16139-47-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc(=O)c2c(cc(OCC(O)COc3cc4c(cc3)c(=O)cc(C(=O)O)o4)cc2)o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-12-1-3-14-16(25)7-20(22(27)28)33-18(14)5-12)10-32-13-2-4-15-17(26)8-21(23(29)30)34-19(15)6-13/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=QFLQVUAJKXUXOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264871 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264871 SCANS=933 48.944862 22.049116 63.025204 36.638416 68.996857 708.875916 93.033951 302.962433 95.05014 132.946655 107.049164 219.387787 111.043991 477.533173 131.049957 69.851166 135.043274 65.624573 137.021271 209.570786 145.029495 130.083237 161.665634 17.433413 163.039062 4179.193848 163.05043 50.705624 164.235718 21.510181 175.0392 356.243866 201.056961 153.962799 207.028809 3180.255615 219.057205 63.900394 219.065018 506.823669 263.056122 141.644501 295.060883 27.600279 311.092987 58.531334 380.088898 71.411865 381.098694 311.629456 407.076813 276.347198 424.207947 19.457996 451.063751 127.67704 469.074615 214.024338 END IONS BEGIN IONS TITLE=CCMSLIB00016264872 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4-Epi-6-epi Doxycycline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2 INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31) INCHIAUX=SGKRLCUYIXIAHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264872 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264872 SCANS=934 58.064568 1074.766235 70.06559 492.144043 98.060997 2286.656494 126.05442 925.810974 154.051346 1593.021606 285.070221 134.132202 287.09021 182.853851 293.081512 368.354797 309.078003 168.630203 319.058014 126.026825 321.074677 1966.072876 337.071442 220.399582 349.072632 625.245422 410.12619 2530.865234 428.132172 7434.946777 END IONS BEGIN IONS TITLE=CCMSLIB00016264873 PEPMASS=441.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apilimod [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28) INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264873 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264873 SCANS=935 106.064705 335.422058 145.060944 50.171722 187.05751 83.648682 219.087463 44.347466 238.081223 51.782139 278.100525 142.755554 292.112762 72.231056 323.141998 36.060291 441.202576 133.628632 END IONS BEGIN IONS TITLE=CCMSLIB00016264874 PEPMASS=419.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apilimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28) INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264874 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264874 SCANS=936 51.021702 42.191128 78.034203 2140.727539 78.040115 53.34259 79.056252 211.357422 83.048729 191.853607 86.05941 237.440613 88.076752 227.568451 94.053436 81.747253 96.04538 97.538727 105.964142 31.470423 106.065117 48208.664062 106.0774 429.689087 106.364128 44.925652 106.370613 68.462578 107.06086 217.959503 107.445374 24.593328 108.056679 70.321701 110.035225 181.592148 110.069847 110.603142 111.043106 268.370239 113.070961 173.842667 123.079781 176.934769 136.051865 51.280136 137.069595 138.193436 138.067169 102.982765 139.060577 202.796555 139.074295 522.762207 149.058914 72.046387 151.063263 193.019684 153.041748 147.488876 153.077271 439.862915 154.099167 58.571655 165.078217 498.324341 170.093689 178.399933 177.07605 56.82325 179.097382 38.107769 180.074402 53.760574 181.072617 46.426113 195.088089 297.351868 196.095673 1724.966553 196.111206 66.59845 202.098282 84.293816 227.092453 203.886337 271.154694 105.399139 314.161133 3436.224854 314.200775 93.335045 315.156952 209.391327 END IONS BEGIN IONS TITLE=CCMSLIB00016264875 PEPMASS=396.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ethaverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OCC)cc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1 INCHI=InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3 INCHIAUX=ZOWYFYXTIWQBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264875 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264875 SCANS=937 27.698565 11.0 36.518139 11.0 38.745712 11.0 43.039246 12.0 45.649696 11.0 77.24987 11.0 104.409996 11.0 123.04631 105.0 126.159889 11.0 128.050735 283.0 129.083862 11.0 129.126694 11.0 131.052399 104.0 136.488983 11.0 140.734406 11.0 146.058563 115.0 148.217056 11.0 156.046585 88.0 174.056473 235.0 175.55365 11.0 212.117325 11.0 229.705765 11.0 230.120132 169.0 240.932327 11.0 251.093475 121.0 259.148438 11.0 296.091827 66.0 301.944519 12.0 308.949463 11.0 324.122864 127.0 338.16806 23.0 339.078461 49.0 339.101593 36.0 340.149384 157.0 345.074036 11.0 351.17511 105.0 352.153412 491.0 367.170135 29.0 368.187195 576.0 370.194855 111.0 396.21936 335.0 396.254456 55.0 398.370728 11.0 455.693939 11.0 464.452637 11.0 484.955505 11.0 485.744385 11.0 565.582581 11.0 600.374512 11.0 682.164673 11.0 798.295227 11.0 841.805908 11.0 897.050049 11.0 908.506287 11.0 909.794189 11.0 913.150879 11.0 919.673218 11.0 933.689331 11.0 952.18689 11.0 1094.046631 20.0 1099.392456 11.0 1182.04834 11.0 1196.647461 11.0 1203.174438 11.0 1204.830811 11.0 1219.986206 11.0 1220.66626 11.0 1222.66394 11.0 1246.807861 11.0 1252.736206 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264876 PEPMASS=450.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1394371-71-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1COC2C(Oc3nc4nc(-c5ccc(-c6ccccc6)cc5)c(Cl)cc4[nH]3)COC12 INCHI=InChI=1S/C24H20ClN3O4/c25-16-10-17-23(28-24(26-17)32-19-12-31-21-18(29)11-30-22(19)21)27-20(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,18-19,21-22,29H,11-12H2,(H,26,27,28) INCHIAUX=XQMNBTZLYOOAGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264876 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264876 SCANS=938 43.016964 173.138733 45.0345 91.341515 55.017235 104.975822 55.054123 346.077698 57.033203 440.848755 61.027969 310.694916 69.033218 1814.445801 71.048553 145.775818 73.028786 219.342041 83.048767 430.437622 85.028374 2635.30249 111.04512 51.830276 129.054977 78.026283 286.096588 366.010345 321.065643 76.301956 322.001434 28.778219 322.053284 59.700401 322.062134 73.053551 322.074127 21840.591797 322.093567 38.679638 322.104309 10.644855 322.995361 41.223629 323.09552 59.12093 323.520599 12.885729 323.677704 22.343588 390.10022 50.823551 450.122314 1127.077026 450.151001 38.417816 451.130798 49.601543 452.115875 201.776764 END IONS BEGIN IONS TITLE=CCMSLIB00016264878 PEPMASS=406.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-8075 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1 INCHI=InChI=1S/C21H21ClFNO4/c1-21(2)8-3-9-24(21)20(27)15-6-4-13(10-17(15)22)16-11-14(23)5-7-18(16)28-12-19(25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,26) INCHIAUX=JBWZKSTUPNBNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264878 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264878 SCANS=940 39.021923 119.549484 41.037254 137.907028 55.053864 4548.704102 83.048615 64.145844 83.085472 737.105347 84.080307 252.847214 157.044785 64.135033 199.058746 98.830482 200.064331 285.962524 200.103424 18.330078 213.034363 1666.30249 220.009445 1639.711792 235.032089 311.860443 246.995224 653.80542 248.002823 4393.551758 248.011185 91.562141 261.011871 849.002563 278.03595 355.343933 280.036621 102.883835 307.016907 47890.140625 307.037903 521.163757 307.526611 60.189533 308.38916 27.714727 324.049225 115.045845 347.10849 670.356079 406.121399 3210.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016264879 PEPMASS=359.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Xemilofiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC(CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1 INCHI=InChI=1S/C18H22N4O4/c1-3-13(11-17(25)26-4-2)21-15(23)9-10-16(24)22-14-7-5-12(6-8-14)18(19)20/h1,5-8,13H,4,9-11H2,2H3,(H3,19,20)(H,21,23)(H,22,24) INCHIAUX=ZHCINJQZDFCSEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264879 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264879 SCANS=941 43.029537 616.546814 44.013268 332.052734 50.015659 447.342834 51.023174 2593.482178 53.038593 767.900818 53.988216 75.657982 54.033787 1917.80957 54.043316 54.537251 55.018227 2853.475342 61.029293 163.176544 65.038773 587.019897 69.033211 652.638062 72.044136 1621.099121 77.039146 371.326691 79.017975 20105.863281 79.054382 432.184753 83.048576 263.75116 92.049217 1986.515259 94.064903 1837.479858 96.044456 3401.60791 97.028709 4174.740723 98.098122 110.967545 100.03907 885.003601 102.035217 220.019501 103.053413 108.907104 105.033096 39.200928 106.065262 217.060165 107.060226 469.873657 108.044868 727.501587 117.045082 347.950165 118.965637 32.901115 119.060394 38167.472656 119.068008 156.781265 119.073402 328.67868 119.741318 49.856075 120.044579 3607.886475 122.050697 15.328307 125.060516 821.710999 126.021217 90.789558 131.060745 668.517334 134.069443 162.18544 135.078949 2158.31958 136.039078 1302.595459 136.075958 136.37944 136.086823 22683.675781 137.072006 490.185394 143.061188 32.111778 145.039993 2261.139404 145.052994 101.891075 147.09198 332.471252 148.074509 336.682861 148.088379 134.34079 150.055252 135.213409 152.069809 82.552917 154.051239 80.174522 162.066422 954.642029 173.070633 587.943848 174.102081 71.499283 176.070801 1745.77832 178.050003 2193.151367 190.097656 642.130798 196.061981 143.392014 200.080658 148.6931 201.065689 14753.890625 217.108765 894.885986 218.092163 21299.835938 219.195587 59.045998 224.089981 470.969208 224.096649 437.69281 235.119446 260.429749 331.143433 250.973877 359.17099 1861.110229 359.195435 56.203762 END IONS BEGIN IONS TITLE=CCMSLIB00016264880 PEPMASS=448.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3697 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29) INCHIAUX=VSOUDUXMPUHJEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264880 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264880 SCANS=942 58.994114 48.816895 78.033974 158.282944 81.055855 38.147057 93.058319 51.969402 95.072884 36.670616 106.029297 281.852081 109.05143 194.225723 119.037064 35.594128 121.039925 48.220863 123.067856 109.300819 124.070541 12.452026 124.075546 464.71228 126.054878 52.255386 132.044266 83.45047 136.020462 16.464884 137.047058 161.017181 138.041443 38.145313 152.024353 12.678058 152.070419 2245.808838 153.065857 643.631775 154.062836 19.129927 167.083298 27.00293 168.064056 27.787287 170.083801 15.940423 225.050446 42.426147 227.053604 136.855759 227.067001 27.866524 237.543854 16.190918 252.057449 206.018509 252.938858 11.949391 253.065781 375.891479 253.071091 50.996716 254.07518 154.53537 254.080505 23.155272 280.03891 52.106396 280.054047 5316.271484 280.067352 15.469384 280.07254 70.91449 281.052521 99.178383 281.085632 17.301334 281.354187 14.742658 282.049225 171.983902 282.069336 72.82605 282.076477 25.09395 388.102997 21.339817 389.106995 12.458708 448.143707 441.301636 448.162811 12.244311 449.140625 19.589308 449.156647 16.716351 END IONS BEGIN IONS TITLE=CCMSLIB00016264881 PEPMASS=308.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zetidoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CN(CCN2CCN(c3cc(Cl)ccc3)C2=O)C1 INCHI=InChI=1S/C16H22ClN3O/c1-16(2)11-18(12-16)6-7-19-8-9-20(15(19)21)14-5-3-4-13(17)10-14/h3-5,10H,6-9,11-12H2,1-2H3 INCHIAUX=AHDBQMJRRXVRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264881 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264881 SCANS=943 39.02298 413.920258 41.039371 382.208038 42.034386 3236.873779 42.043636 43.639503 43.054771 92.522644 44.0494 237.056168 56.049896 1382.832642 58.065342 996.534302 68.049484 2121.193115 69.070747 289.677917 70.065514 16269.682617 70.07222 225.395218 70.075928 38.34898 71.046074 93.803734 91.054199 78.427597 110.998787 257.354889 112.111961 1099.245361 112.121147 165.101532 113.072365 120.180222 117.057602 1331.372803 125.014374 145.261383 132.065887 100.212662 138.011002 443.005402 140.026718 416.88266 143.07399 151.925568 152.025742 659.653137 154.041397 652.242004 178.043228 451.950317 180.019745 90.614029 182.035995 836.23877 195.067307 813.315186 221.04686 107.966385 222.046768 86.597321 222.053787 101.23996 223.049713 140.019394 223.063293 39097.335938 223.081848 156.474167 223.288528 19.151283 223.496628 18.001347 224.076462 103.18988 224.573303 29.740475 224.754532 32.407383 225.089569 23.693104 252.090546 92.097015 253.095123 99.704262 308.152222 3823.943115 308.161957 264.330292 308.17041 83.195808 308.185211 59.549664 310.14093 141.184982 END IONS BEGIN IONS TITLE=CCMSLIB00016264882 PEPMASS=595.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sultamicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31) INCHIAUX=OPYGFNJSCUDTBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264882 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264882 SCANS=944 23.261114 21.987116 24.964474 52.466221 43.97337 10.251504 54.033958 105.315804 55.054562 41.169193 68.049156 136.492737 70.030457 43.647461 74.007011 94.189072 75.025879 34.385181 79.054756 224.665726 82.065384 304.786194 83.035004 37.415939 83.048981 908.499451 86.005302 44.799824 87.026237 240.658096 91.053894 155.61586 94.066002 46.078796 96.044342 441.353516 96.080833 1154.625122 96.085281 40.477081 106.064987 4888.243652 106.07338 67.310387 107.049088 29.548189 112.040634 24.701782 114.001381 344.29657 114.037193 2380.404785 114.046585 66.092148 116.032448 52.735718 118.041679 39.841106 118.065277 240.179688 118.069626 18.353334 121.010201 43.613747 122.05957 161.7854 124.075844 280.050201 126.039398 23.490458 127.035049 31.236431 128.031281 39.412289 128.071732 24.179901 133.077957 40.732704 134.059708 38.032951 137.079239 55.411781 140.054016 22.635996 141.057663 77.577934 142.032791 60.956882 144.047012 85.261749 146.058853 82.488106 151.058517 18.560083 152.070374 19.551601 160.042221 807.932617 162.038193 53.771286 164.054092 33.873989 164.916565 28.210251 165.065536 49.889969 169.042816 32.308655 172.04306 266.312225 174.040649 24.55982 174.054642 651.152405 175.08812 25.381435 189.067993 13.415438 192.047897 251.379654 202.098206 233.089142 215.049026 35.228962 216.032196 200.456955 218.02655 61.496292 223.063431 17.934593 242.085144 247.193573 259.087036 128.469498 271.113068 86.098747 272.095581 87.579735 276.119659 11.687299 287.087921 102.220177 305.0914 27.519602 313.12149 21.571167 315.079926 32.79715 315.086273 44.626373 331.077545 81.920471 333.088623 39.398987 339.100494 10.139609 339.105804 68.28968 351.104218 11.88115 357.058929 30.80961 363.065979 17.180141 363.070526 23.409103 375.06665 19.037363 387.065826 55.62471 387.071686 30.380432 405.078156 481.614288 433.097931 78.416283 435.103973 17.694145 486.150391 18.045477 501.181488 61.237614 530.170166 38.013092 551.137085 17.738613 END IONS BEGIN IONS TITLE=CCMSLIB00016264883 PEPMASS=449.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Parogrelil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cnccc2)c1Br INCHI=InChI=1S/C19H18BrClN4O2/c20-16-17(23-12-14-3-1-9-22-11-14)19(25-24-18(16)26)27-10-2-4-13-5-7-15(21)8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H2,23,24,26) INCHIAUX=YJMYSLFFZJUXOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264883 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264883 SCANS=945 65.038727 1767.984253 92.049385 13537.553711 125.01506 3216.244385 125.029015 170.579575 296.997589 2153.632324 298.996887 1924.129639 369.110565 808.644409 372.114166 115.630432 450.036102 170.463684 453.042084 79.028976 END IONS BEGIN IONS TITLE=CCMSLIB00016264884 PEPMASS=380.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Licofelone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1 INCHI=InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27) INCHIAUX=UAWXGRJVZSAUSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264884 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264884 SCANS=946 73.065186 237.746048 125.014786 437.098694 129.068161 95.30175 140.060822 113.733879 243.105469 270.4888 265.065155 425.383881 296.078644 84.608032 298.15921 134.893097 299.165436 2201.880615 299.177917 445.184418 321.127502 1913.050781 332.115997 73.677032 334.122467 232.873322 334.136017 4695.835449 336.149658 109.943153 380.142212 1626.612915 382.137421 406.91629 END IONS BEGIN IONS TITLE=CCMSLIB00016264885 PEPMASS=415.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tisocromide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CC(C(=O)NC(C)CC(C)(C)N(C)C)OS2(=O)=O INCHI=InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22) INCHIAUX=CXGGLKVQGDLNGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264885 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264885 SCANS=947 29.658487 65.379425 43.05479 195.309464 44.051346 58.034168 46.065468 2122.755615 55.054371 1899.014282 72.079887 108.387726 83.085747 4333.952637 121.029564 185.606827 135.042694 50.084179 136.052994 669.078369 138.068512 71.341675 151.075104 2741.351807 154.007538 210.929855 163.036636 87.796951 167.068848 48.438824 169.031616 254.824493 178.062225 386.193787 197.026367 641.80658 206.114746 54.507622 215.036789 3391.854492 217.031494 109.191246 243.031464 9544.669922 243.049377 117.5821 245.028748 120.965965 288.050232 78.670143 314.069519 1229.928101 END IONS BEGIN IONS TITLE=CCMSLIB00016264886 PEPMASS=358.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enecadin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1 INCHI=InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3 INCHIAUX=SZSHJTJCJOWMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264886 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264886 SCANS=949 39.023346 228.611984 41.039352 462.768646 41.100552 38.292675 42.034527 76.693268 44.050674 140.581284 55.054672 336.439667 56.051125 163.138336 58.068108 16.679768 67.054192 63.442383 69.070099 954.898682 70.065842 471.686829 74.016144 24.323381 83.072304 105.842461 84.080742 682.786499 86.096603 1423.902466 96.080223 277.784821 98.096474 6122.970703 98.104401 32.084072 98.866859 15.593349 111.104156 110.039841 121.044205 41.021671 123.023277 97.312683 146.039932 287.353729 152.143143 58.860081 154.158844 20903.802734 154.170074 78.771339 154.917175 13.473888 155.182816 50.304398 157.440033 16.555367 205.077148 184.04303 END IONS BEGIN IONS TITLE=CCMSLIB00016264887 PEPMASS=372.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=200484-11-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264887 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264887 SCANS=950 55.05431 1158.236084 56.050213 156.249893 57.069168 74.401703 59.049206 2236.822998 67.055153 157.729111 68.023949 270.896942 68.04995 136.586472 69.07029 46.143108 70.064583 308.766571 78.033768 824.778687 78.044121 12.964981 79.054398 53.587711 81.057404 64.311882 82.065201 127.996239 82.072647 43.129978 83.085754 133.113525 84.080437 786.778442 86.06076 117.576546 93.045097 230.207916 95.06044 14671.730469 95.071968 182.591187 95.736053 13.395749 96.043198 71.695526 96.057442 218.697495 96.082405 58.745007 98.097275 79.055267 99.101181 66.869034 100.077606 44.723648 100.113998 77.520805 102.093338 38.225033 108.079704 116.252464 110.096954 704.271179 110.103302 55.920799 112.113411 51.581387 115.098366 113.782692 116.107208 753.985779 120.055534 16752.988281 120.066391 175.323349 121.077896 86.046936 121.102234 11.582508 126.09137 593.048401 127.09021 56.465103 141.006958 69.59771 142.121445 447.516663 145.050995 5191.248047 167.067764 75.807098 171.125198 78.014641 174.14888 3396.115967 175.146347 278.576538 175.168274 44.939232 181.081314 35.038979 188.093658 214.65416 228.114426 163.139099 230.111343 80.718147 253.107574 26.042175 330.137878 85.974022 372.158051 639.075378 END IONS BEGIN IONS TITLE=CCMSLIB00016264888 PEPMASS=514.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quilseconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2 INCHIAUX=NCEHACHJIXJSPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264888 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264888 SCANS=951 119.027473 119.434135 127.034599 800.784668 139.03447 1436.879883 147.034409 364.218811 152.049728 906.106018 154.045578 338.149261 180.055939 368.73941 197.054047 266.541626 238.046646 606.698242 238.050888 566.31134 266.039551 222.461868 271.060638 1627.894653 297.067291 112.572594 376.076111 3971.145508 376.118134 75.898041 377.060883 71.518555 396.082214 428.630005 403.086273 12713.664062 405.077393 363.388855 407.074493 1380.89209 418.097443 221.828506 423.09259 17010.796875 425.080505 151.750244 425.197479 20.969616 426.072998 3397.781006 429.064178 270.059967 431.082367 1345.383179 443.100037 1465.877808 446.096985 111.740036 450.073914 225.082382 451.08847 6296.550293 469.07782 106.817703 471.091248 1416.12915 END IONS BEGIN IONS TITLE=CCMSLIB00016264889 PEPMASS=361.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Piperazine, 1-(4-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]- [CCS=199.56]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C20H25FN2O3/c1-24-18-12-15(13-19(25-2)20(18)26-3)14-22-8-10-23(11-9-22)17-6-4-16(21)5-7-17/h4-7,12-13H,8-11,14H2,1-3H3 INCHIAUX=KKCOGNFFBYOKMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264889 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264889 SCANS=952 43.030766 53.410892 45.045914 88.145615 53.012264 91.123932 54.051384 52.974964 56.058968 83.784973 64.038582 85.611755 65.045715 338.188049 67.060791 308.893005 77.043327 2160.351807 79.058556 945.939697 80.067131 304.967407 80.075195 36.10059 81.037666 361.979431 81.072517 197.265427 89.042068 721.111206 89.047791 135.021973 90.049721 2007.572998 91.056953 4204.609863 91.069603 93.050461 92.027641 273.366852 93.035934 209.962463 93.073067 157.607697 94.044678 193.62294 95.05172 1243.333618 95.058388 109.546249 105.035561 770.90448 106.043625 1908.312866 106.051941 117.079384 107.212875 44.197124 107.519478 34.314709 109.066353 2403.924316 118.041954 837.672424 119.056824 44.480991 120.02198 702.652588 120.05751 2183.865723 120.065514 113.046562 121.569473 16.378811 122.03775 279.105743 123.04483 2709.837402 123.081879 143.852341 134.036057 601.990845 135.944077 80.222366 136.052292 5140.51123 136.068542 138.286072 137.059921 7522.379883 137.077072 110.913841 138.078262 85.319901 138.125015 16.395374 139.076584 264.557556 147.045441 68.783508 148.052109 18373.240234 148.068237 230.047379 149.02327 78.225975 149.926025 14.647153 151.039169 2313.455811 151.075897 99.340782 165.054886 671.527222 179.099609 47.488415 181.071991 106.1035 181.086075 76872.5 181.102615 730.311646 181.475784 36.06044 181.710922 24.227629 181.840912 18.878212 181.968796 17.723724 181.998672 21.536892 182.015869 24.230581 182.154373 19.096403 182.260864 19.638624 182.277573 43.053295 182.285446 12.71759 182.297852 16.900894 182.350861 27.483332 182.651489 21.396433 183.198074 30.234489 184.580887 18.693256 END IONS BEGIN IONS TITLE=CCMSLIB00016264890 PEPMASS=379.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Npc-14695 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1CCN(Cc2ccccc2)CC1)C(O)(c1ccccc1)C1CCC1 INCHI=InChI=1S/C24H30N2O2/c27-23(24(28,22-12-7-13-22)21-10-5-2-6-11-21)19-26-16-14-25(15-17-26)18-20-8-3-1-4-9-20/h1-6,8-11,22,28H,7,12-19H2 INCHIAUX=YTZUOZVKZMXBOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264890 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264890 SCANS=953 42.047432 784.448425 42.881695 13.452224 43.019882 68.154472 44.062023 631.321716 55.052242 43.884827 55.062717 423.745789 56.058605 2471.731201 58.073944 521.894165 65.045509 843.169861 68.055077 105.670883 69.050591 78.006035 69.063438 48.526524 70.0709 8089.109375 71.065918 115.793091 72.050331 12.123066 72.086296 75.595901 77.043495 193.7892 79.05957 110.449783 81.050613 81.285927 82.070084 228.910629 83.052841 72.737099 83.064484 510.632172 83.069435 46.6959 84.071564 1927.26062 84.083992 253.286346 87.093964 18.703276 91.057014 39540.542969 91.062759 70.913696 91.068657 511.209442 91.119064 58.181076 91.334206 68.705879 91.34021 71.183189 91.431221 16.990396 91.501839 45.037739 91.670006 10.138406 91.677254 23.344885 91.834236 23.895561 91.92746 26.978765 91.95285 31.623426 92.045044 32.372913 92.139885 26.043055 95.062294 58.323921 97.078217 3654.900635 97.089828 91.723129 98.075371 68.877357 99.093987 8729.477539 99.103119 149.583313 100.091278 170.072418 103.056938 35.329647 104.062828 83.290359 105.035439 705.435974 105.071327 429.485382 106.066292 99.049026 111.091522 120.876236 115.054138 146.387497 117.070656 660.787598 118.067101 238.712128 127.087723 127.684265 128.063004 250.111099 128.094833 87.763901 128.108032 14.443149 131.087021 169.510056 132.080978 581.775452 133.06395 171.795471 134.096939 824.146057 141.070114 151.086838 143.085678 422.637115 144.079468 125.542786 146.096664 3603.005371 154.075455 70.779999 158.098007 263.736908 160.111404 164.447098 161.096985 65.876656 165.066238 29.173326 166.077103 128.607498 167.085678 617.503784 175.122971 202.167068 177.138336 508.107727 185.09613 29.141598 187.122864 172.114075 189.126709 79.223419 189.138321 17670.724609 190.455688 29.620445 212.104218 64.96814 215.115677 110.0056 217.136215 35.345688 219.148361 301.26355 228.137207 59.858688 241.131516 59.047325 242.140869 166.897079 270.174011 138.029327 287.174988 137.007507 333.194214 140.751053 344.099121 25.054319 361.225647 519.801697 379.226868 17.61137 379.237457 2064.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016264891 PEPMASS=392.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimetotiazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1c2ccccc2Sc2c1cc(S(=O)(=O)N(C)C)cc2)N(C)C INCHI=InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3 INCHIAUX=VWNWVCJGUMZDIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264891 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264891 SCANS=954 42.047596 87.794655 43.055485 332.743347 44.062447 681.847046 48.216534 33.746437 56.058571 1764.477905 58.073952 507.059814 70.070587 440.308411 71.07869 12104.5625 71.088974 148.155212 71.764488 21.782393 72.08474 127.721466 84.084877 1695.199341 84.092293 90.140915 86.05777 84.517799 86.084541 106.634079 86.100044 45043.496094 86.110718 489.507782 86.549652 31.325319 86.701645 14.232809 87.008766 27.267159 87.095932 296.718018 131.074051 168.481171 154.064102 270.072968 186.036957 288.534332 197.031586 296.362854 198.036758 2820.36084 204.080658 151.724213 205.089172 182.479263 206.096268 171.547272 214.031631 1940.317017 223.041687 148.935654 224.044891 103.907486 224.05426 203.818848 238.068588 2067.212891 240.066452 56.046455 241.066284 45.117813 261.99823 1265.246948 276.014526 138.920868 305.040833 5669.336914 347.08902 999.143616 392.140564 162.021805 END IONS BEGIN IONS TITLE=CCMSLIB00016264892 PEPMASS=321.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FPMPDAP [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(N)c2ncn(CC(CF)OCP(=O)(O)O)c2n1 INCHI=InChI=1S/C9H14FN6O4P/c10-1-5(20-4-21(17,18)19)2-16-3-13-6-7(11)14-9(12)15-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H4,11,12,14,15) INCHIAUX=GFVHBMMZFJJYDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264892 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264892 SCANS=955 43.029831 32.979424 59.036915 50.890194 64.985069 163.844254 84.963249 574.893433 85.975372 67.538925 86.958984 89.33931 93.048019 70.801186 94.992226 225.316437 108.044083 145.820984 113.00061 46.19318 118.051491 22.432489 119.03421 44.451107 121.052444 115.199303 130.038269 55.812439 134.046722 530.855896 146.044846 74.434982 147.06633 469.94751 149.967987 57.866222 150.061859 164.859299 151.072144 686.526245 162.97287 131.994385 163.072372 249.942368 163.98703 162.53093 167.072586 144.944809 172.062622 169.453018 177.087326 80.381531 189.087357 471.751587 190.073624 42.624672 206.089096 64.874077 207.09906 190.341324 209.094788 290.751831 222.078217 101.014717 227.10434 210.644257 239.105957 942.497437 241.051651 60.420704 241.998718 74.551849 253.058319 155.369217 261.054443 31.12495 273.066223 429.480255 283.070923 284.75882 285.067749 74.173103 301.084869 132.651825 303.076599 1151.221558 303.089386 84.569633 321.087341 1238.408081 END IONS BEGIN IONS TITLE=CCMSLIB00016264894 PEPMASS=468.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RO4597014 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1c(Cl)cc(C(CC2CCCC2)C(=O)Nc2ncc(C(O)CO)nc2)cc1 INCHI=InChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28) INCHIAUX=MGXHZTQMLYFNMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264894 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264894 SCANS=957 69.075829 303.98407 78.988991 320.016632 81.074203 195.736969 83.065018 215.75351 93.044144 65.129684 109.039719 58.338863 109.064674 608.062744 112.03923 76.167397 117.07383 62.129974 125.059975 559.207642 129.071381 214.567352 138.021423 271.092163 138.066071 1744.605957 138.764313 12.108089 140.018799 92.208252 141.010086 645.442871 143.087677 75.123352 150.021423 45.811733 150.028931 67.169579 156.076859 2481.66333 163.029205 752.962769 165.028259 189.868088 171.116211 760.147766 177.046356 419.76059 202.988388 70.773361 202.995224 136.380966 203.061539 42.719509 204.985229 35.858223 205.070679 34.589092 205.077225 203.390366 206.086075 1254.652832 207.072357 61.623852 208.083954 314.860229 217.006729 305.589386 229.009567 31.51438 285.071167 402.191528 287.067719 101.910271 450.125519 370.734253 END IONS BEGIN IONS TITLE=CCMSLIB00016264895 PEPMASS=384.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL301166 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O INCHI=InChI=1S/C19H14F5NO2/c1-17(2)10-14(15-5-3-4-8-25(15)27)13-9-11(6-7-12(13)16(17)26)18(20,21)19(22,23)24/h3-10H,1-2H3 INCHIAUX=OQXOSPSIJZPLHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264895 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264895 SCANS=958 38.978252 22.555614 39.03793 21.469013 41.052322 65.92086 43.031464 30.010595 43.067192 74.673386 51.033073 31.919184 59.05756 205.218475 65.046318 44.469738 78.038368 353.531067 78.051987 30.244057 79.046242 157.577454 92.053062 171.302216 93.05999 324.714447 93.068916 19.414951 95.088142 21.573059 96.047485 102.356277 97.067245 38.195747 104.05233 29.323462 106.066986 60.545349 107.088844 24.989027 108.043816 29.921703 110.062134 21.194324 117.058678 79.406479 130.064972 49.530632 131.074142 74.901031 136.972427 26.154913 142.078033 74.934067 144.081192 243.30069 145.026566 19.759085 152.060715 24.103821 167.071915 97.621414 170.071976 27.469202 177.050323 23.778526 191.009613 22.334736 191.064514 33.80022 194.09845 18.770334 204.074417 30.275457 204.080811 218.031204 205.082047 18.445448 210.043121 32.589363 215.072357 31.360384 216.062866 25.101395 217.067825 26.168358 218.094452 116.329453 220.111526 288.082001 229.069336 38.478878 229.089493 28.881001 232.07547 53.458088 244.055405 30.849998 247.108124 18.616657 248.108551 18.480186 249.095398 61.520645 254.074646 20.625881 257.064117 84.084869 259.042145 31.884827 268.091309 24.831741 269.099945 39.583256 272.088409 24.955267 277.058472 27.720667 282.072754 38.981544 285.055817 60.151184 286.045715 39.930481 286.064575 128.68454 286.075195 40.111961 288.100952 31.964712 289.064423 28.135839 293.08075 53.633343 297.097382 49.171284 298.063965 573.656433 298.069824 138.919373 298.082184 75.526115 299.049316 23.72665 300.093292 19.03034 303.067535 34.176018 306.053589 78.391014 308.105225 42.439384 310.065674 28.59635 312.081635 285.86554 313.051453 339.991974 314.055511 26.474539 314.060242 563.061279 314.069885 54.486893 314.095032 154.202118 316.098419 37.074116 318.088684 110.657219 319.105927 24.234554 320.110962 55.410748 321.076508 21.746902 322.063934 104.271019 323.07431 274.721344 324.072968 24.53208 324.079224 393.794312 324.084412 140.587158 324.108643 17.770851 325.076782 19.356359 325.091034 20.850433 326.059113 866.417786 326.068298 103.608414 326.078308 22.427423 326.095917 299.213928 327.094971 62.183361 328.110718 127.917603 336.07962 63.466789 336.10318 21.760891 337.051147 198.779816 338.061127 21.377619 338.09671 1620.909546 338.108246 39.806583 338.4617 21.665638 339.106689 174.123016 340.074219 219.689117 341.084656 304.947174 342.054962 51.648212 342.082153 19.49559 342.093964 107.619247 347.09314 37.112652 349.073517 93.933945 349.087708 26.76861 350.059753 38.673748 350.095337 249.070908 351.067505 184.177231 351.095551 19.440409 352.06015 47.73172 352.075592 3225.734131 352.088013 119.412971 353.069244 21.261576 353.092041 22.853359 354.093384 73.155159 355.099213 315.947906 356.106537 473.640228 356.120026 17.940666 364.095184 126.114594 365.090424 17.049726 366.091217 1198.560669 366.105316 40.971539 367.098328 1228.636475 367.125916 33.650608 368.073639 41.720764 369.078094 982.375916 370.086823 26.584209 382.081909 50.203396 384.102081 5429.204102 384.126129 62.779976 END IONS BEGIN IONS TITLE=CCMSLIB00016264896 PEPMASS=406.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL301166 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O INCHI=InChI=1S/C19H14F5NO2/c1-17(2)10-14(15-5-3-4-8-25(15)27)13-9-11(6-7-12(13)16(17)26)18(20,21)19(22,23)24/h3-10H,1-2H3 INCHIAUX=OQXOSPSIJZPLHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264896 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264896 SCANS=959 67.060127 58.403774 109.065651 52.532558 138.962769 38.393612 405.191589 17.476879 405.221893 51.499569 END IONS BEGIN IONS TITLE=CCMSLIB00016264897 PEPMASS=390.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indeglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1 INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22) INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264897 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264897 SCANS=960 43.031094 88.298454 55.026947 126.526207 71.055908 30.800755 77.04332 2383.95166 79.058876 281.372467 80.950729 25.709356 92.028763 735.76239 95.052315 148.889694 105.04718 96.66526 107.050507 1750.222778 113.060768 33.303188 123.044289 976.630432 125.060623 179.503952 135.055588 575.070374 145.050171 43.300644 158.059448 53.329189 160.074921 955.938721 171.010361 1349.79126 173.08223 117.807281 201.078979 36.797874 202.083466 98.1353 219.08812 392.849731 219.096527 42.276764 330.079071 171.609543 330.086517 21.334124 391.211975 49.130962 END IONS BEGIN IONS TITLE=CCMSLIB00016264898 PEPMASS=461.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OSU-03012 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cc3c(cc2)c2ccccc2cc3)cc1 INCHI=InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34) INCHIAUX=YULUCECVQOCQFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264898 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264898 SCANS=961 117.056885 44.283936 127.036163 101.136147 131.060745 172.618347 132.069077 888.928284 154.046097 208.55542 157.066986 98.309601 161.048843 67.647461 181.057724 219.763229 202.059616 316.52771 203.08432 915.456543 308.130768 633.565186 309.139191 1260.937378 334.132721 209.8508 364.122742 91.680885 384.130615 309.52478 387.111145 583.939941 404.136719 13557.519531 404.176666 19.20463 406.163879 15.4581 416.139862 35.439365 461.151978 36.79311 END IONS BEGIN IONS TITLE=CCMSLIB00016264899 PEPMASS=478.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=137005-17-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1 INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28) INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264899 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264899 SCANS=962 41.054028 138.74678 43.031132 48.948704 43.067612 108.610634 44.062164 647.913452 45.045998 249.117554 53.048244 728.379578 55.02705 329.638397 55.063038 203.702896 56.059582 91.316811 57.042465 94.691261 58.037464 55.81781 58.073257 314.476959 67.061661 48.739994 69.038696 140.696426 69.076492 65.728813 71.053917 102.666451 72.050018 69.487534 73.070747 355.430817 80.951202 88.876137 81.037689 2741.634277 81.048241 62.485683 83.052826 433.212524 84.084137 61.905067 85.068588 80.289879 92.052628 73.95208 95.075821 40.536682 98.062691 106.922073 98.102448 124.390907 99.046425 9987.986328 99.056122 191.411621 100.114342 2052.530518 101.062309 95.733696 103.055901 42.957703 108.046494 201.504074 109.030174 530.200928 109.101509 56.466217 110.062103 1462.514893 110.145546 10.332976 112.07798 104.217903 121.100891 15.08633 123.080139 27.294678 124.078339 117.042923 126.055367 66.446518 126.091713 139.61319 126.129356 234.030609 127.040123 2326.26709 127.055588 398.421844 128.062759 4151.145508 128.074173 64.222771 128.143921 1629.23877 129.086792 32.340752 131.049393 318.384216 138.055389 841.976379 138.0914 295.254242 145.062958 29.327206 147.026825 2136.238281 151.113617 77.47435 152.069824 59.742737 154.086395 76.024345 155.060883 149.815155 155.123779 56.359196 158.154648 86.381126 160.160553 108.95887 160.169434 3753.352051 166.086365 1398.831787 168.136963 23.801723 170.117706 21.119591 174.013077 100.702194 175.021103 13745.558594 175.035355 120.703484 175.847412 36.819176 176.281082 15.396325 177.016998 382.550781 182.153122 299.748108 184.096634 1031.750244 193.031937 3295.612793 196.132568 145.592834 208.175278 42.023441 212.129227 109.791252 236.165375 402.422974 240.196045 940.749756 254.175095 7350.621582 254.192032 50.304768 255.59201 11.664524 268.190887 3672.926025 400.195709 57.755146 428.186005 181.460373 432.220459 110.860283 446.200104 5464.626465 446.229584 37.362755 446.254974 48.063774 448.18689 154.618683 460.215668 175.039871 END IONS BEGIN IONS TITLE=CCMSLIB00016264900 PEPMASS=500.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=137005-17-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1 INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28) INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264900 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264900 SCANS=963 43.031029 42.159847 95.08654 39.074078 149.021286 50.941055 175.022003 160.102768 182.152206 251.776459 215.013504 101.646141 254.175262 64.691826 268.192474 97.40416 308.183441 713.810913 341.044861 973.765869 500.207916 2700.672119 500.232452 71.89415 501.200714 110.601814 END IONS BEGIN IONS TITLE=CCMSLIB00016264901 PEPMASS=425.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=benazepril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28) INCHIAUX=XPCFTKFZXHTYIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264901 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264901 SCANS=964 55.018139 68.673996 55.041748 40.471642 56.050533 158.437714 65.03772 307.655853 68.048805 50.795681 86.024635 45.39098 90.0467 22.692429 90.935493 33.809471 91.053963 10908.351562 91.063232 147.502975 91.646187 32.870285 91.681877 22.485931 103.054817 24.957996 106.064812 83.259438 109.068214 57.245758 115.054626 343.617523 117.057259 158.612656 117.069771 3868.288574 117.082291 71.958229 118.065079 17095.677734 118.073608 233.041351 118.078545 157.122009 118.76046 12.105927 120.080582 662.014832 120.2565 11.113858 130.065033 3767.474609 130.072647 58.95121 130.083023 33.074493 131.046753 12.434042 131.072617 4545.245117 131.085114 44.615204 132.077438 199.005096 132.095734 47.409542 133.087875 238.952545 136.077164 160.160446 142.064163 98.323959 144.080765 4674.461426 144.093063 177.525146 146.096069 1858.440063 157.075623 25.091513 158.096359 202.562149 159.067276 31.025784 162.09079 1242.73584 162.833862 22.593168 164.070526 2919.410889 164.087067 54.17577 171.103821 14.440153 172.075394 222.905914 172.094818 37.537434 172.111771 264.661743 188.071472 154.407242 190.035355 28.899445 190.049164 28.846489 190.086243 18951.974609 190.100632 84.841316 190.10762 33.832127 190.124298 12.701344 191.00798 11.332316 197.10704 38.726768 200.092621 33.106644 202.088409 63.406834 217.09726 76.955147 234.147903 37.469822 235.10228 175.564514 235.10881 365.726501 247.108887 279.826935 259.109711 61.256855 268.13324 114.48642 273.12384 71.885025 287.159027 16.261814 323.176666 81.950661 333.152191 64.447861 333.163666 60.313602 351.126801 39.632057 351.153168 109.207985 351.170258 28723.716797 351.18161 43.518192 351.19342 115.181732 351.21405 13.557021 352.18576 47.563385 352.197723 86.951752 352.507355 17.960752 352.579468 31.760839 352.624237 11.213056 352.881958 24.368145 352.915497 19.358772 352.972321 11.354818 353.452698 12.199766 425.204285 327.045227 END IONS BEGIN IONS TITLE=CCMSLIB00016264902 PEPMASS=437.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB-423562 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1 INCHI=InChI=1S/C26H32N2O4/c1-26(2,14-19-11-20-5-3-4-6-21(20)12-19)28-16-23(29)17-32-24-13-18(8-10-25(30)31)7-9-22(24)15-27/h3-7,9,13,19,23,28-29H,8,10-12,14,16-17H2,1-2H3,(H,30,31) INCHIAUX=NJBFJCJKWWIKRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264902 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264902 SCANS=965 56.049698 3804.68457 56.057411 28.415516 57.07003 303.752594 74.059486 536.741455 74.062843 135.545074 91.054123 634.561829 104.050522 94.402374 115.054901 456.574799 116.049759 117.101753 117.069664 14225.349609 117.086037 86.852501 117.092461 72.557449 117.64875 12.896545 118.066353 164.252045 129.070648 222.962357 130.062759 79.342339 131.085098 2314.856201 131.098907 67.235062 132.044601 5832.969238 133.076035 16.611435 144.041489 129.591385 145.053986 120.866005 145.064163 36.377541 146.059586 897.443298 150.055588 205.093796 158.061707 64.435165 159.045105 123.468056 162.055084 190.973511 170.059006 435.995819 173.133545 209.881317 174.056076 237.846527 174.227661 36.210632 184.07695 103.035416 187.087265 100.13591 188.070038 319.580444 192.065186 1463.933105 193.049515 589.074463 204.064255 203.66716 210.080978 77.207008 218.082123 200.569809 220.097137 204.922791 230.079514 332.88031 247.107986 1849.536621 248.0914 157.875 265.118103 9927.216797 266.140106 56.248951 END IONS BEGIN IONS TITLE=CCMSLIB00016264903 PEPMASS=485.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ATZ-1993 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cccc(C(CC)n2nc(C(=O)O)c3c2-c2c(cc(OCc4cncnc4)cc2)CC3)c1 INCHI=InChI=1S/C28H28N4O4/c1-3-25(20-6-5-7-21(13-20)35-4-2)32-27-23-11-9-22(36-16-18-14-29-17-30-15-18)12-19(23)8-10-24(27)26(31-32)28(33)34/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,33,34) INCHIAUX=GEVQMCFWDDZLMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264903 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264903 SCANS=966 39.023289 200.766571 41.039398 271.389526 63.283546 10.648432 67.041496 122.398254 77.039062 720.943176 79.054253 2405.618896 79.063599 124.749825 91.054237 2812.913086 93.044426 1014.018311 93.068939 64.484322 94.041229 572.474182 94.052498 4476.230957 95.058167 169.031128 105.069695 418.742523 107.021431 90.148788 107.048721 39622.453125 107.061111 321.329651 107.085144 562.99054 108.835831 34.484318 116.056259 91.053993 117.069962 421.412872 119.048119 161.7491 120.058319 143.649139 121.064415 300.999298 122.073265 904.994263 128.060913 495.084625 134.073029 186.031357 135.058273 97.414291 135.080032 43955.703125 135.09465 340.539032 135.103271 35.031361 135.321243 45.023342 136.914139 48.265503 155.06105 145.280823 156.056549 4606.59375 156.067383 292.266937 157.051971 516.343567 163.111496 11475.415039 163.120178 124.284431 163.1297 135.374191 184.051956 154.866531 186.077393 180.234848 212.058014 4147.568359 230.068329 5460.958984 278.093719 169.03064 305.103058 19219.369141 306.120392 68.679794 323.113831 3362.065918 END IONS BEGIN IONS TITLE=CCMSLIB00016264904 PEPMASS=362.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Orbofiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(=N)N)cc2)C1=O INCHI=InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25) INCHIAUX=VJDOPFARMOLELX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264904 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264904 SCANS=967 44.049149 155.825882 55.017868 3428.616943 56.013355 375.549591 56.048843 245.103394 72.044281 1017.512512 73.027115 104.659798 83.024101 143.903275 94.066696 162.692703 98.023575 239.784012 99.018204 779.001221 108.067177 667.049927 118.052315 1041.459717 127.049583 2796.588867 127.059151 92.871887 131.060059 4399.973633 132.080811 116.408577 135.079025 3824.822266 139.050201 3389.879883 145.076797 232.63121 148.086746 1479.360718 160.074417 131.660065 162.102158 534.127747 169.059586 314.418579 177.101578 82.228714 181.06012 425.36676 183.055252 106.207321 185.068146 428.090271 187.07431 71.979843 199.069183 168.948669 200.082047 1261.832642 202.096252 2199.242188 203.081177 248.263672 227.092102 496.879425 227.099594 506.617035 228.077087 3110.880371 255.12381 657.754395 257.10202 591.785767 257.115051 79.362946 262.129639 2101.027344 281.101074 261.716187 299.111969 1839.458496 316.141785 1083.699951 317.123413 148.680862 334.150665 4085.803955 345.153015 289.601257 362.182068 12775.874023 362.239868 387.927795 363.166809 37.232178 END IONS BEGIN IONS TITLE=CCMSLIB00016264905 PEPMASS=412.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bimiralisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1 INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22) INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264905 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264905 SCANS=968 42.03447 378.25528 44.05072 67.949425 45.034161 49.623482 56.049854 62.509968 58.065792 299.957275 68.024414 144.217957 68.050629 63.861816 69.044655 4540.952637 70.065285 187.157608 71.050446 107.66996 72.044579 219.934387 78.03363 79.220741 86.059967 513.085632 88.076508 169.915848 94.039917 387.998535 95.061745 38.103619 111.06662 68.960831 112.047783 27.639479 113.070602 7435.792969 113.085617 16.867426 114.069496 79.233955 120.054359 74.055595 121.059532 52.25024 133.098999 27.382517 138.065948 1095.664185 139.062286 40.236801 141.025879 137.754593 166.040604 232.121811 168.037369 381.604553 171.066849 18.778429 181.107346 155.33252 186.048569 318.927704 188.042435 464.637421 188.049759 134.099243 190.054291 54.7201 196.061356 39.639103 210.057175 120.556206 236.073532 111.477638 256.08075 207.384048 280.100525 645.530884 348.134369 49.481277 348.138947 141.988586 368.143951 1660.915161 392.164429 1238.771484 412.125641 71.300316 412.14743 56.05582 412.154907 87.102341 412.170685 25704.769531 412.194031 240.867462 412.461578 12.136798 412.946564 15.800775 413.905853 14.996195 413.934845 31.465202 414.159302 15.361868 414.221802 26.902456 414.355347 17.458008 414.390442 16.089256 416.016235 13.989631 END IONS BEGIN IONS TITLE=CCMSLIB00016264906 PEPMASS=370.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORG-25435 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3 INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264906 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264906 SCANS=969 41.038944 290.712982 42.034733 565.988342 43.018661 114.003113 44.050289 254.368744 53.037514 70.091751 54.033844 106.369186 55.01947 62.200886 55.054684 1138.517944 56.050045 878.051453 57.070213 356.462616 58.041443 236.593826 58.06546 246.73291 59.049347 14854.126953 59.056221 119.345444 59.124565 13.459106 59.557404 19.950363 59.756897 13.662967 67.054077 773.898193 68.049706 679.463684 69.070114 130.2957 70.065079 1789.53833 71.049881 106.395714 77.038231 131.421783 79.054573 265.264404 80.048927 139.319931 81.069176 63.531609 82.064987 1713.114624 83.085052 114.183266 84.080734 5660.62793 84.091354 56.667309 86.059715 969.640869 88.075035 73.11972 91.054329 299.019501 93.069923 163.908722 94.065018 104.949623 95.060875 1194.924316 95.073463 254.783356 95.088989 121.88707 98.096764 576.837219 99.080788 181.674164 100.075912 502.936096 102.091415 86.32283 107.050125 455.871948 108.079887 315.608429 109.029716 77.645264 109.063812 156.103699 110.095909 2415.024658 110.10424 130.633926 112.073265 97.989883 113.082993 88.921944 114.092224 137.364838 115.099304 415.648407 116.106644 3967.013184 120.056221 1449.450439 121.028595 126.178619 124.051102 122.221115 126.091072 5224.276855 130.123154 148.761261 131.09343 270.005859 136.052399 121.446411 137.060333 115.581718 140.107224 111.661842 142.122452 4258.99707 145.050125 586.346741 165.054596 105.950821 165.090851 66.92498 166.060852 244.665665 171.125214 649.350159 174.148911 29212.65625 174.160873 162.911682 174.484833 35.859688 174.531174 23.252436 174.806549 14.143967 175.160233 57.30505 175.52121 11.16973 176.248489 23.746504 195.098221 284.305756 338.19696 100.895424 END IONS BEGIN IONS TITLE=CCMSLIB00016264907 PEPMASS=392.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORG-25435 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3 INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264907 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264907 SCANS=970 42.044189 11.174208 55.054569 24.876385 59.049294 778.184448 70.06472 39.156704 79.021217 36.317009 79.053337 11.80617 82.06459 54.500061 84.080803 326.956635 93.070496 20.469221 99.043266 37.237404 102.091743 50.401875 110.096367 111.422089 116.079315 10.95318 116.107025 259.310852 126.092072 128.252075 142.122513 231.943527 144.04158 16.468128 145.049789 58.514336 174.148972 2033.334839 174.161835 71.03109 192.068787 31.222254 196.130615 354.849243 392.208008 32.202873 END IONS BEGIN IONS TITLE=CCMSLIB00016264908 PEPMASS=402.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxacillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1 INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26) INCHIAUX=UWYHMGVUTGAWSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264908 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264908 SCANS=971 43.018715 770.654785 58.996601 228.770584 70.065269 235.693665 77.038643 1107.686523 87.02581 1239.305908 89.020218 100.076912 103.055908 193.001175 114.036827 5207.146973 114.045395 211.537659 116.048264 796.767212 126.059235 37.692646 128.049072 771.898804 130.064774 1493.176514 142.066711 126.538307 144.043976 4436.758301 146.061295 81.230446 160.042694 2970.482666 172.074387 1247.353882 186.05423 239.386093 188.070816 487.481659 199.086533 196.005524 201.06572 94.461761 226.096756 109.15419 243.075912 666.075806 490.729309 10.538456 END IONS BEGIN IONS TITLE=CCMSLIB00016264910 PEPMASS=373.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimdazenil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1nc(-c2c3CN(C)C(=O)c4c(cccc4Cl)-n3cn2)no1 INCHI=InChI=1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3 INCHIAUX=JCYLWUVDHLVGER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264910 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264910 SCANS=973 42.034157 596.637756 44.049847 56.529812 56.049839 395.518646 57.058254 101.442558 57.97633 83.398651 58.039097 20.199919 58.045364 101.468658 58.057034 105.566444 58.065456 82725.148438 58.074333 1452.39563 58.191055 15.822371 58.286407 188.876663 58.291447 85.640877 58.492722 19.211306 58.594585 15.967911 58.638763 47.517326 58.685951 23.238934 58.696079 21.483387 58.704502 25.976423 58.770149 16.169113 58.928036 13.151631 59.062435 225.802139 230.014908 69.173592 273.054169 106.05526 END IONS BEGIN IONS TITLE=CCMSLIB00016264911 PEPMASS=503.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BLU-554 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1 INCHI=InChI=1S/C24H24Cl2N4O4/c1-4-20(31)28-16-7-8-34-12-17(16)30-24-27-11-14-9-13(5-6-15(14)29-24)21-22(25)18(32-2)10-19(33-3)23(21)26/h4-6,9-11,16-17H,1,7-8,12H2,2-3H3,(H,28,31)(H,27,29,30) INCHIAUX=MGZKYOAQVGSSGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264911 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264911 SCANS=974 44.049595 51.205009 53.038044 87.67057 55.018188 106.178574 55.054684 409.571564 56.051029 39.958939 70.066246 100.274277 77.231308 61.941349 80.049477 74.378883 82.065155 145.078583 83.049034 2222.08252 100.075203 251.222504 333.017731 72.441902 335.023071 143.353683 350.046814 410.223785 362.045502 654.276367 374.045502 78.632507 377.062958 54.198696 402.079193 298.408783 404.06604 30.834225 405.067474 43.615944 414.076752 208.064987 417.065216 110.361923 432.089081 1294.843872 434.08429 501.228271 449.110626 61.705601 453.130951 74.92408 470.089691 206.227615 485.115173 3904.177979 486.366272 22.849213 487.11264 2226.203125 487.162537 16.342783 503.123688 733.546875 505.115631 160.735992 505.135468 71.849113 END IONS BEGIN IONS TITLE=CCMSLIB00016264912 PEPMASS=466.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sodium Channel inhibitor 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1c(Cl)cc(Oc2cccc(-c3nc4ccccc4n3CCN3CCCCC3)c2)cc1 INCHI=InChI=1S/C26H25Cl2N3O/c27-22-12-11-21(18-23(22)28)32-20-8-6-7-19(17-20)26-29-24-9-2-3-10-25(24)31(26)16-15-30-13-4-1-5-14-30/h2-3,6-12,17-18H,1,4-5,13-16H2 INCHIAUX=MLHTWZWDLJAELM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264912 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264912 SCANS=975 41.039116 107.297745 44.050365 430.144531 55.054478 507.832886 56.049706 709.129517 58.065445 433.667267 69.070084 1547.727783 70.066093 92.110672 82.065872 70.22068 84.081146 697.998535 110.096397 57.157917 112.071205 22.067038 112.111908 31246.554688 112.124306 214.45575 112.276627 38.693993 112.919182 32.791622 END IONS BEGIN IONS TITLE=CCMSLIB00016264913 PEPMASS=500.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="US10125097, Example 4 [CCS=220.516]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1 INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3 INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264913 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264913 SCANS=976 65.038773 787.749146 90.969925 29.369474 91.054428 103556.242188 91.06546 1298.633423 151.038895 122.231247 168.056824 674.835754 179.033066 606.634521 212.079483 460.795959 243.101746 4950.503418 271.087189 266.262054 271.09671 7948.073242 END IONS BEGIN IONS TITLE=CCMSLIB00016264914 PEPMASS=390.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PMQT6LZ3NA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CNc1nc(=O)c2c3n(nc2)C(c2cc(C(F)(F)F)ccc2)=CCn13 INCHI=InChI=1S/C19H18F3N5O/c1-11(2)9-23-18-25-16(28)14-10-24-27-15(6-7-26(18)17(14)27)12-4-3-5-13(8-12)19(20,21)22/h3-6,8,10-11H,7,9H2,1-2H3,(H,23,25,28) INCHIAUX=UXYMNHRBNKGXKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264914 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264914 SCANS=977 39.024529 136.197815 41.039612 219.465042 42.023155 45.688396 43.030231 218.712494 52.01926 62.475246 57.070824 668.375977 60.057159 38.797443 68.013664 512.692139 69.008965 58.890999 70.029335 131.834137 72.081787 24.386656 86.034225 63.431992 92.025604 46.915592 92.038353 30.316759 94.040443 103.031975 95.024124 698.602173 99.090546 44.887699 102.045952 51.65699 109.027298 1056.128174 119.035858 102.273186 122.034836 856.823181 127.038605 118.640259 133.044678 744.006958 134.022049 75.684258 135.030457 453.470367 137.044174 214.661636 146.034332 23.554859 147.029404 220.594177 150.053482 42.517841 151.037231 63.945324 151.048965 3787.599854 151.061325 24.23621 158.039597 39.748196 163.027847 18.207432 163.03511 135.466675 164.056351 989.964172 165.056061 40.562344 171.042084 90.588264 175.062149 58.788395 178.045792 118.517723 178.072433 49.877003 179.059464 27.095499 182.034897 129.604492 182.048264 35.156178 183.04158 6777.942871 183.056992 50.025383 183.065048 74.658203 189.073166 21.094799 191.038406 58.323666 192.086365 169.733627 193.107697 59.75407 196.03656 95.883789 198.052475 988.156372 199.059753 30.240826 204.05661 38.270645 206.107986 69.095795 207.112778 120.077576 220.113556 19.531755 220.119003 467.730194 220.125473 90.56102 222.053268 51.511292 224.066818 42.319984 226.067032 31.807777 227.041229 38.04826 247.049026 80.184135 249.061066 80.008919 251.049118 40.149216 251.055862 30.347836 251.072083 127.633949 252.054977 243.397034 252.062363 65.84935 264.075195 821.206848 264.087555 33.107056 271.078491 130.207779 272.061951 201.530167 274.059265 40.051006 275.04303 445.215698 275.048615 77.286705 289.071289 147.069077 290.050201 37.14959 291.08606 403.968658 291.094421 55.354053 292.068909 1786.018311 297.059082 74.618141 307.080231 80.010712 310.080566 31.581398 313.074677 83.433266 314.084869 298.911316 317.053955 37.482708 317.06369 792.851379 333.083771 31.75495 334.081421 49.34148 334.091522 2227.723877 334.103485 32.899044 347.148529 66.138138 350.138641 64.061447 363.143341 57.108841 370.143005 154.614227 370.15097 78.371841 370.165436 31.864782 373.125336 167.238174 373.134583 51.864609 375.130829 28.88369 390.153839 9535.632812 390.171417 44.737686 390.191162 12.949839 392.071686 12.648774 392.160156 16.540812 392.164398 130.783905 END IONS BEGIN IONS TITLE=CCMSLIB00016264915 PEPMASS=460.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD3759 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC(=O)N2CCN(C)CC2C)cc2c(Nc3c(F)c(Cl)ccc3)ncnc2c1 INCHI=InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27) INCHIAUX=MXDSJQHFFDGFDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264915 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264915 SCANS=978 39.024303 79.0 41.040379 102.0 56.050854 511.0 58.065681 202.0 65.420105 153.0 70.029213 1554.968384 70.038994 27.0 70.065536 629.0 70.125771 26.0 71.587936 25.0 72.047127 121.0 72.081276 1252.0 82.066185 239.0 83.073746 736.0 84.952347 89.0 85.076706 2458.0 85.087112 339.0 96.080727 106.0 97.084 153.0 98.095596 155.0 98.115814 111.0 112.098976 131.0 117.967308 20.0 125.026321 25.0 126.079971 124.0 126.714371 11.0 141.102325 7042.835938 141.118408 29.0 141.944275 12.0 142.620575 11.0 155.117859 94.0 177.527695 11.0 300.946381 11.0 304.030334 84.0 304.131683 73.0 305.030731 99.0 319.885437 23.0 320.059418 2700.608887 320.928436 12.0 322.050751 202.0 322.108429 72.0 332.05838 73.0 334.021759 58.0 346.049103 78.0 460.117371 120.0 460.155304 2963.425537 460.177032 153.0 460.238678 122.0 461.283783 14.0 461.820282 30.0 468.911591 11.0 502.425232 11.0 506.404144 11.0 584.240601 11.0 871.102966 11.0 983.321594 11.0 1191.764282 11.0 1216.812744 11.0 1221.814087 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264916 PEPMASS=416.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Idelalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28) INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264916 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264916 SCANS=979 39.024715 92.609718 41.039803 305.169464 54.034733 16.88562 57.014153 21.55191 58.066208 320.607849 77.039581 95.892426 82.040115 39.529675 83.061394 173.967728 89.359718 23.266436 90.03421 141.168655 94.03968 243.531219 95.061005 58.260181 96.05719 36.23138 104.048958 260.528717 107.063248 63.408089 108.043533 38.795959 109.051735 229.998611 110.040764 207.004166 111.078979 24.488062 118.038467 33.00346 119.034546 350.576416 120.056824 54.196587 121.051132 693.824219 122.047737 37.378273 122.070587 145.852112 132.055283 549.104431 133.046616 12.05958 134.059006 95.440796 134.071457 143.15097 135.05368 475.590698 135.067307 397.738708 136.061707 2154.7854 136.874786 12.060144 138.022293 50.196255 138.034698 1708.227417 138.045151 15.108999 144.04274 21.897356 144.080627 579.909302 148.018784 93.658699 148.061935 578.244568 148.075516 45.0826 149.082001 1638.956909 150.035187 47.732803 159.065826 547.347595 160.064194 51.754276 161.068283 67.883171 162.072464 94.542488 164.050003 20.586296 165.044495 48.519951 165.052841 21.283617 171.056641 72.754745 174.079193 72.802269 175.997253 18.321827 176.084183 61.992905 176.092987 25221.585938 176.105667 158.748734 176.11763 35.653111 176.819778 17.446012 176.932587 15.659383 176.982056 17.895729 177.0905 31.46401 177.756622 14.588706 186.075592 47.834488 188.048477 27.339935 204.068359 69.563164 205.074554 19.930828 225.082657 15.113501 232.064178 33.732929 233.072662 38.520863 241.069351 12.618398 241.076706 3267.412109 241.101242 10.903925 251.065247 33.302158 252.068527 807.37439 253.077606 137.33696 263.098785 36.91288 265.078003 32.890732 281.108521 2232.660156 295.072998 85.386848 296.118469 35.275337 297.125092 71.126968 323.098694 50.70504 323.106598 259.990143 386.117554 55.776077 387.118011 39.716297 387.123993 240.501923 399.146942 37.896809 416.163239 1801.675415 416.18866 33.575935 END IONS BEGIN IONS TITLE=CCMSLIB00016264917 PEPMASS=346.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Phenol, 4-((5R)-5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-1-cyclohexen-1-yl)- [CCS=190.459]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1ccc(C2=CCCC(CN3CC=C(c4ccccc4)CC3)C2)cc1 INCHI=InChI=1S/C24H27NO/c26-24-11-9-21(10-12-24)23-8-4-5-19(17-23)18-25-15-13-22(14-16-25)20-6-2-1-3-7-20/h1-3,6-13,19,26H,4-5,14-18H2 INCHIAUX=GHLIXCKZQCRDAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264917 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264917 SCANS=980 44.050709 1085.69104 44.055351 243.005203 67.055016 608.120911 77.038803 508.308533 79.054817 755.837708 80.049973 1062.318481 81.070427 100.762932 82.064827 80.024933 91.054497 1364.345703 93.070213 726.130676 103.053871 170.778931 105.070175 340.260132 107.049171 27527.558594 107.059914 198.54187 110.097626 105.135468 117.070557 135.142532 119.049767 651.664673 122.096748 437.684387 127.057526 109.033867 129.06897 121.593597 131.048309 218.66832 131.085175 149.306671 133.066116 719.578552 144.057816 217.45813 145.063675 1217.552124 149.096313 277.030121 152.061691 196.07666 157.065231 579.05011 157.102737 171.63266 159.079346 275.234619 167.08519 355.410126 173.099258 248.094528 185.095505 4647.366699 187.11142 1637.189697 216.137802 3349.946289 216.156082 90.706001 346.21759 108.728325 END IONS BEGIN IONS TITLE=CCMSLIB00016264918 PEPMASS=344.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clemastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3 INCHIAUX=YNNUSGIPVFPVBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264918 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264918 SCANS=981 44.050247 393.17926 58.065678 37.648071 65.0383 29.881462 69.070549 70.266502 75.023415 58.104309 77.039345 662.335449 79.020477 11.742271 79.055336 129.392014 81.070618 570.612488 84.081718 350.247192 91.05407 23.435982 101.038536 594.474548 102.046547 2952.174072 102.057693 58.3564 103.000519 11.467181 103.05442 9611.337891 103.069397 98.364609 103.149712 26.167049 105.043884 51.065151 112.112183 298.454529 115.054855 67.894127 119.049126 91.212631 129.044586 312.10199 130.122787 4342.04834 130.132095 63.279495 137.015198 8962.664062 137.028259 147.668396 137.808868 18.793537 139.012115 404.320038 165.070007 4097.641602 165.721695 13.45107 178.077408 1339.344116 179.085815 5744.454102 179.095383 85.835564 180.080276 33.590527 180.093674 6652.239258 180.108292 91.684868 180.953827 14.157056 181.108002 60.078632 199.034576 42.032253 200.035355 110.047485 200.047958 32.282745 201.043488 62.490799 207.092133 33.556416 213.04686 105.643013 215.062271 22935.216797 215.075073 12.412498 215.080704 113.230125 216.350845 13.135057 216.699478 12.738143 217.069214 25.516628 217.078339 94.233986 END IONS BEGIN IONS TITLE=CCMSLIB00016264919 PEPMASS=522.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="US10125097, Example 4 [CCS=219.632]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1 INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3 INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264919 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264919 SCANS=982 175.158417 10.546 413.109619 82.055984 431.130249 240.457657 END IONS BEGIN IONS TITLE=CCMSLIB00016264920 PEPMASS=299.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=minaprine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1 INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20) INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264920 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264920 SCANS=983 38.007748 84.375908 39.026901 202.582855 42.037136 1150.505249 44.052242 2528.611084 45.035652 211.571838 50.018265 191.960403 51.024872 382.800812 56.051208 526.317566 65.039711 420.118347 66.035805 175.110611 67.054039 171.783676 68.049957 903.650574 70.065552 3770.427979 71.061035 286.216309 77.038963 9440.814453 80.049942 3796.10498 80.058182 162.931763 81.04483 147.453476 82.065033 1668.392578 82.180878 50.597141 84.080956 1085.221436 86.096481 103.440819 91.053276 362.837128 92.049736 895.53833 93.044418 549.580811 94.063934 169.832657 95.049942 214.19101 95.060112 596.407227 103.053268 79.439186 104.049347 651.959961 104.055359 77.647758 105.044365 498.805267 109.075684 2408.890137 114.091087 6434.552246 115.053513 625.226807 117.0578 229.695099 118.064987 184.887741 119.060211 1032.899902 120.080605 543.999573 128.062576 118.382462 129.070053 370.497528 130.064529 178.328568 135.078629 317.288971 141.069855 270.946106 142.064636 5957.040039 144.081345 289.228455 145.077942 327.274689 157.08757 148.059998 158.096039 145.914688 168.079758 323.651031 169.076172 2475.414062 171.092819 261.39035 183.089172 251.582855 183.095886 131.350601 184.0952 135.631836 184.099503 162.740799 185.107025 955.267761 195.092758 354.833862 196.08812 488.476685 212.083527 91.197556 212.118927 78899.703125 212.136551 1053.750977 213.055603 26.110615 213.101456 46.063274 213.287003 38.49918 213.400314 21.012655 END IONS BEGIN IONS TITLE=CCMSLIB00016264921 PEPMASS=384.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VERALIPRIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCCC1CNC(=O)c1c(OC)c(OC)cc(S(N)(=O)=O)c1 INCHI=InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23) INCHIAUX=RYJXBGGBZJGVQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264921 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264921 SCANS=984 41.041767 2332.9104 55.05574 2298.408936 56.050877 82.252159 67.054893 390.665466 70.065918 4988.075195 77.039169 194.005569 82.065506 3385.844238 92.026031 20.677149 96.080605 2343.323486 109.08773 29.393822 110.096458 4857.100586 121.026917 137.685501 124.111847 20494.109375 136.052139 313.249084 244.027954 16225.369141 319.495087 10.079321 327.100281 241.331314 342.110291 1574.910889 END IONS BEGIN IONS TITLE=CCMSLIB00016264922 PEPMASS=488.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-3008348 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(-c2cccc(C(CC(=O)O)CN3CCC(CCc4nc5c(cc4)CCCN5)C3)c2)c(C)c1 INCHI=InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36) INCHIAUX=ZMXBIIQMSGOIRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264922 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264922 SCANS=985 96.08107 3740.543945 119.062637 31.424953 144.081131 128.945511 147.091751 1333.319824 161.107224 417.983002 172.097015 273.881317 187.12265 759.636658 201.137375 100.630745 203.15419 942.517639 215.160538 100.244919 286.154236 619.445435 339.187347 140.153732 471.296051 1449.854004 488.301636 18188.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016264923 PEPMASS=303.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tandamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c2c(CCSC2(C)CCN(C)C)c2ccccc21 INCHI=InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3 INCHIAUX=BRPOADLGOFPKKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264923 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264923 SCANS=986 39.028069 85.803886 42.03672 506.030548 42.295273 37.887699 56.051407 323.934021 58.040028 61.50655 58.057552 83.371498 58.066505 42950.691406 58.075459 538.762207 58.177841 13.455531 58.287506 46.799339 58.291821 36.345009 58.568024 12.234873 58.702129 17.291395 58.821117 18.649235 58.996948 181.631912 60.234776 11.550105 95.084396 26.458654 99.027443 74.542816 143.072128 29.586611 144.080826 78.990761 145.08902 15.10307 154.064133 39.352798 155.074402 171.153976 156.081665 135.519684 157.087921 29.897505 157.099731 19.025993 167.073807 79.225861 168.081375 283.843964 172.113113 207.981064 173.025284 85.510605 173.118118 131.533218 180.078049 19.97155 181.090683 89.800552 182.095825 434.038574 194.09346 61.691719 195.103165 167.588898 196.110046 323.920227 198.126709 616.750061 198.135391 16.470058 199.125244 51.556065 201.061417 64.652145 201.0681 62.770302 202.068039 89.176979 203.075226 25.681509 204.086823 76.563858 209.1194 60.011211 210.125198 84.73719 211.134048 220.726578 212.144135 751.819824 216.080261 86.381027 224.143387 403.432587 229.092712 69.501984 230.092453 51.124218 230.100418 716.036926 230.106644 27.078272 258.130737 1473.951294 END IONS BEGIN IONS TITLE=CCMSLIB00016264924 PEPMASS=424.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pradefovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264924 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264924 SCANS=987 90.996338 136.727234 115.054184 25916.369141 115.364738 18.093756 116.061798 33811.320312 116.069572 140.454483 116.075073 169.20137 117.082726 102.943169 125.015083 272.358002 133.065262 594.647949 136.060776 398.800873 136.067322 132.647614 143.059784 1080.264404 145.051147 231.968872 149.014984 871.06842 151.030991 35262.488281 151.047287 144.478546 151.869614 31.196018 152.599503 41.673302 153.027756 5038.939941 153.063553 17.457376 162.077835 2714.875244 192.08786 1555.004395 226.04483 277.418549 238.045776 268.116547 256.059143 7196.327148 257.057312 319.305817 257.35144 11.289774 274.071716 1419.755005 424.094879 785.650513 425.021484 29.531221 END IONS BEGIN IONS TITLE=CCMSLIB00016264925 PEPMASS=342.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nitroxazepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCN1C(=O)c2c(ccc([N+](=O)[O-])c2)Oc2ccccc21 INCHI=InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=CGYWLLGTCBIGSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264925 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264925 SCANS=988 32.22205 34.758728 58.067055 1016.624756 75.02375 56.792336 84.080376 24.18663 86.097107 444.022339 119.012512 85.200035 120.02092 70.046898 129.057693 116.01162 132.077454 123.2724 139.054642 789.742615 155.048721 249.273117 166.063904 111.931557 167.048157 490.377625 167.071671 171.67067 168.073654 90.553032 183.066437 55.993549 184.070541 53.585251 193.052277 124.434204 194.060944 129.754669 195.044662 515.954163 195.068344 273.476318 210.051193 80.434937 210.059143 41.677895 211.063766 616.342163 222.054443 1030.254028 223.062469 6699.160156 223.078278 23.835258 223.08374 66.190292 224.047226 14.424662 224.084656 38.178108 239.045425 274.001312 239.060593 103.287674 239.094086 167.626038 241.034805 45.022285 241.03949 96.565353 242.045609 276.744324 250.084457 33.874073 251.094101 2532.488525 252.053268 554.648987 252.088196 16.372864 268.981781 26.309256 269.055847 34788.816406 269.068359 23.158159 269.076294 219.415009 269.98172 12.425076 270.089355 24.524187 271.069519 115.840683 296.930176 30.065067 297.087128 21186.787109 297.106567 109.480629 298.482452 17.394196 299.096893 55.171528 342.145325 473.32196 END IONS BEGIN IONS TITLE=CCMSLIB00016264926 PEPMASS=402.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rilmakalim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(S(=O)(=O)c3ccccc3)cc2)C(N2CCCC2=O)C1O INCHI=InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3 INCHIAUX=LKAQWOWWTKFLNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264926 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264926 SCANS=989 43.020725 384.669525 44.015903 85.478798 51.024967 166.725388 59.050385 1643.260986 59.056301 15.803244 69.034523 194.103973 77.038734 4071.922607 77.045044 124.760422 79.056099 140.420135 79.064041 51.308727 86.060242 6497.236328 86.070854 48.384602 86.79792 16.198853 89.038559 48.962383 91.053391 187.187332 95.048843 177.944931 97.010712 40.259396 103.054375 18.196884 105.043976 163.749481 105.069649 738.842529 115.05468 65.02346 116.063011 114.54908 117.033768 72.393639 118.041428 176.653229 119.049072 1541.744019 119.05397 27.794538 125.004784 491.562592 129.06929 84.416351 131.049408 99.149597 131.084457 17.339056 133.064362 1587.418213 133.074982 34.763275 133.88414 10.846354 134.035461 86.973724 134.072037 3124.251465 134.087784 89.451561 141.000397 1985.057129 142.997131 47.50346 145.040817 37.640057 146.072342 282.873199 149.061035 77.094101 157.0634 75.003777 158.073151 346.536041 161.059738 237.159271 161.069504 192.262619 176.08429 169.954819 180.996536 83.593071 197.023819 90.186775 197.028625 16.390083 247.042374 252.671021 259.040497 571.224304 275.073364 4396.676758 275.092194 59.905823 275.101685 15.862647 299.072693 342.698975 313.054352 126.917389 317.085815 312.572754 END IONS BEGIN IONS TITLE=CCMSLIB00016264927 PEPMASS=356.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LONAPALENE [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O INCHI=InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3 INCHIAUX=IFWMVQUGSGWCRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264927 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264927 SCANS=990 43.020748 1624.14209 115.054291 102.689957 132.05188 93.744537 138.995422 744.631287 149.015717 181.206314 153.007645 66.926849 159.04274 132.510925 162.992462 307.326477 174.067917 390.035004 190.988953 473.028412 194.011017 272.77951 209.036789 380.364624 223.015564 2185.983887 237.03157 1097.639771 240.017044 172.514877 265.027954 594.836853 267.022552 90.90284 END IONS BEGIN IONS TITLE=CCMSLIB00016264928 PEPMASS=417.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZANOTERONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4Cc5nn(S(C)(=O)=O)cc5CC4(C)C3CCC21C INCHI=InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3 INCHIAUX=MHDDZDPNIDVLNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264928 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264928 SCANS=991 52.020309 68.190742 53.0247 129.204361 53.040184 65.241928 54.035728 276.085968 55.019264 99.070526 55.055656 129.359161 67.055145 55.465954 69.059151 173.944733 69.070961 99.250938 78.04258 67.337341 78.985573 192.96579 79.053696 202.357025 81.034256 85.195923 81.044746 2910.138916 81.06987 661.912964 82.052826 163.713516 83.047066 94.284393 83.086853 39.904194 91.053886 408.751526 93.046478 149.819397 93.068962 553.287048 94.052826 5745.692383 94.063759 120.26757 95.047676 211.698181 95.085251 977.875366 96.06823 3208.647461 97.064392 76.684181 97.100563 155.953674 105.044601 65.899658 105.054199 58.955898 105.070229 1390.196167 107.060295 284.639465 107.085197 262.474213 109.075554 540.004761 109.099884 155.017822 115.053871 105.46537 117.069679 475.871033 119.060287 544.109497 119.085014 618.918823 121.077423 135.916885 121.101692 184.284744 123.079361 98.794319 123.091393 86.119476 123.116158 159.168823 130.076569 113.464287 131.054825 55.325951 131.061096 692.231689 131.086395 512.259094 133.075684 593.927856 133.09993 236.763107 135.090942 275.62439 137.095779 67.162918 142.078018 78.483269 143.085068 160.067062 145.065414 70.289589 145.073624 169.88121 145.101379 172.139297 146.084076 575.153198 147.117218 92.649162 149.106766 223.089706 149.133423 133.214325 155.087921 66.780777 157.1017 109.869446 159.020477 50.47599 159.09166 178.982971 159.11824 824.524109 161.104446 262.764252 161.132248 251.412033 163.122101 77.203346 169.102997 173.346375 171.115784 151.843582 171.129593 56.709206 173.104736 75.800835 173.133423 160.026459 175.120712 154.879898 175.147507 154.79509 183.117554 334.172699 187.123047 435.119812 197.131607 306.76709 200.122711 13.333311 201.127731 216.936447 201.138687 161.6866 202.148071 339.843231 203.146851 56.901516 211.148087 118.164047 213.137253 78.059479 215.153702 333.975037 225.163849 229.449829 229.168198 83.565254 240.163925 62.504864 243.174057 150.05336 253.097198 70.612602 255.185287 413.272339 257.202423 540.405029 257.212067 68.994629 269.19989 180.955322 270.208435 1120.468384 305.204926 92.015503 309.19696 208.710083 323.212524 288.977783 337.221039 40.588463 339.242737 8243.601562 339.260132 181.444382 417.220947 13349.951172 417.246185 102.020958 417.269775 42.174538 418.133698 15.36039 419.197968 56.865303 419.216553 526.292908 419.240417 69.897293 END IONS BEGIN IONS TITLE=CCMSLIB00016264929 PEPMASS=599.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15229296 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1 INCHI=InChI=1S/C32H35ClO7S/c1-2-38-31(34)18-32(21-37-22-32)26-6-8-27(9-7-26)39-20-24-4-3-5-25(16-24)29-11-10-28(17-30(29)33)40-19-23-12-14-41(35,36)15-13-23/h3-11,16-17,23H,2,12-15,18-22H2,1H3 INCHIAUX=UFBCHGLHTZVHBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264929 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264929 SCANS=992 39.026779 86.716537 41.042233 161.064117 43.020832 37.229618 55.020046 80.377586 55.055485 229.618912 67.054192 59.322803 69.034645 533.235107 69.04348 28.066847 69.069855 44.578953 79.054085 754.524048 81.032867 52.431332 81.042007 36.361378 81.070251 10097.001953 81.078346 92.601265 83.085388 683.292908 91.052414 78.314705 97.028351 6053.830078 97.041183 45.686203 97.064751 136.743896 105.000259 69.862648 107.048965 669.879578 109.064423 78.094223 117.06974 45.159924 119.049225 34.121574 123.041344 105.060143 123.080238 87.611328 125.059059 50.590836 127.894318 22.516336 129.071075 68.168045 137.096725 43.271507 143.070328 176.428726 145.065262 202.078369 147.047272 5992.284668 147.061691 98.435455 147.078491 40.528706 148.041122 30.669283 148.047363 82.726837 149.042664 230.89769 153.069107 43.179615 157.065247 209.38092 161.05751 101.956291 182.073181 292.180725 197.951233 47.167133 203.071915 80.839317 217.037079 50.353386 217.043289 273.979095 218.092545 58.783928 219.037643 69.496094 220.042313 40.544327 363.063843 86.767426 363.081238 28102.214844 363.104034 148.441208 364.064728 37.316689 364.359924 24.625427 364.602753 17.230015 365.004883 19.602987 365.078552 10303.65918 365.331848 13.770102 366.10376 28.698778 366.393921 11.873455 401.098694 50.625816 403.091431 25.955351 429.176178 26.931137 469.123291 176.846771 492.123932 60.594898 493.122162 169.085953 495.129333 15.981061 507.139221 900.95282 END IONS BEGIN IONS TITLE=CCMSLIB00016264930 PEPMASS=535.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR145237 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)oc(CN(Cc1ccccc1)C(=O)Nc1c(F)cc(F)cc1F)c2-c1ccc(Cl)cc1 INCHI=InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37) INCHIAUX=GJRPAGNTTAPJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264930 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264930 SCANS=993 67.056229 93.456268 91.04287 126.851776 91.054329 85688.421875 91.065277 1042.876099 91.858185 46.916405 91.989281 46.349842 92.079819 21.171055 120.080513 6163.517578 192.093872 1506.583862 220.088486 2107.237305 255.05658 3167.554199 257.054138 527.580078 433.330597 97.460136 531.388672 150.828949 END IONS BEGIN IONS TITLE=CCMSLIB00016264931 PEPMASS=292.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL267193 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc2CCCc3c(nc(-c4ccncc4)[nH]3)-c2c1 INCHI=InChI=1S/C18H17N3O/c1-22-14-6-5-12-3-2-4-16-17(15(12)11-14)21-18(20-16)13-7-9-19-10-8-13/h5-11H,2-4H2,1H3,(H,20,21) INCHIAUX=RESUKVWAYHNQKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264931 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264931 SCANS=994 39.023323 38.272442 42.035011 37.181461 43.054459 36.520416 65.039162 53.978924 67.05455 62.328949 77.039391 213.277603 78.03418 184.63118 79.054047 56.063129 80.049484 95.179321 89.037743 48.165646 90.04715 193.286133 91.053787 1392.992798 92.049202 60.982189 93.069733 65.836388 101.037857 11.139659 102.033234 30.683445 102.045929 48.766811 103.053757 586.238892 103.062935 17.850897 104.048279 155.702698 105.044701 985.783508 105.069511 295.253906 107.049217 477.461487 107.08345 43.607296 115.054672 392.387695 116.049576 302.9888 117.057625 751.690918 117.069435 1412.461426 117.078033 45.986126 118.041168 241.47377 118.053825 14.042792 118.076477 274.986908 121.064476 802.788086 121.317429 14.098166 127.053955 172.026154 128.048889 66.615898 128.061447 993.606689 129.056778 142.088257 130.038086 92.165535 130.065384 1204.744141 130.077026 117.413673 131.048508 429.086456 131.059174 82.791779 131.084457 285.571167 132.043228 210.605453 132.065811 82.625626 132.079468 116.331551 133.064499 1579.625732 133.071365 60.888092 141.068726 94.195663 142.062714 44.944996 142.070557 57.075821 143.072891 256.846252 143.084045 32.518257 144.055542 111.597015 144.067734 37.913548 144.08017 1874.394775 145.052078 1786.422729 145.063599 402.099487 145.069092 149.009903 145.078568 44.864754 146.072693 1119.023682 147.068481 117.461853 155.058746 91.586235 155.07428 61.27861 156.055832 184.562515 156.081314 133.936417 156.086273 18.861483 157.082016 45.164249 157.087585 357.501648 158.059662 330.450989 158.070648 69.663208 159.078613 113.009521 160.06694 38.201054 160.075638 8094.577148 160.089661 77.047966 161.09584 2708.889648 161.108566 57.255451 162.094223 35.523251 171.066452 32.883202 171.079803 915.854309 172.076874 203.011581 172.088913 50.383896 173.082733 914.665466 188.106613 2562.162109 196.086136 41.771706 205.071991 38.381248 209.09082 25.490931 220.087646 54.919632 221.093933 137.617828 221.108322 31.921844 222.097504 22.797876 231.090851 38.97126 231.896469 16.102694 233.093689 115.152191 234.101456 410.880798 248.118073 2169.519531 248.138748 17.350227 249.090866 22.531961 249.126129 3718.953613 249.144318 31.411961 249.159714 31.53845 250.120911 17.520403 250.136185 12.439114 260.092163 22.756971 260.119507 13.748458 261.123138 34.842976 262.097626 79.160217 262.136658 23.175423 264.107544 39.613495 264.113495 409.013031 264.118164 64.168427 265.120667 18.972172 265.171967 21.432598 275.102173 32.374233 276.113586 423.263977 277.120514 5094.809082 277.134003 72.859772 292.123474 31.059116 292.144379 30005.074219 292.164368 217.651962 292.41983 20.985811 292.639099 27.417589 293.133362 83.756165 293.161377 18.583277 293.177856 12.293945 293.406738 24.049656 293.556 18.197964 293.731628 23.144999 294.141296 16.478497 294.192596 13.798698 END IONS BEGIN IONS TITLE=CCMSLIB00016264932 PEPMASS=303.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BCX 1470 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1cc2c(cc(OC(=O)c3cccs3)cc2)s1 INCHI=InChI=1S/C14H10N2O2S2/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10/h1-7H,(H3,15,16) INCHIAUX=OTGQTQBPQCRNRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264932 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264932 SCANS=995 39.023296 306.040649 68.978813 65.372688 82.994759 3451.969971 85.01107 44.819294 110.978668 70.868698 110.989586 55833.136719 111.00251 578.589966 111.295067 18.748865 111.301826 24.915335 111.586876 44.948788 111.67337 45.428654 111.950089 41.972626 112.044655 15.116256 112.985443 437.402039 147.013611 667.597168 151.021225 84.065796 164.040512 452.638123 176.015823 1131.959473 192.035339 1120.639526 192.050873 27.484509 193.042526 2888.211914 285.99939 1248.088379 303.025452 4448.542969 304.058167 30.884195 END IONS BEGIN IONS TITLE=CCMSLIB00016264933 PEPMASS=432.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brl-34778 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1 INCHI=InChI=1S/C23H27ClFN3O2/c1-30-22-12-21(26)20(24)11-19(22)23(29)27-16-9-17-3-2-4-18(10-16)28(17)13-14-5-7-15(25)8-6-14/h5-8,11-12,16-18H,2-4,9-10,13,26H2,1H3,(H,27,29) INCHIAUX=PSOJUYFGYMSZHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264933 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264933 SCANS=996 55.054455 604.696228 56.049767 97.4599 57.013115 53.296074 60.044426 46.821922 67.055847 126.27787 68.049423 44.273483 77.039215 234.900742 79.054184 1532.425415 80.049782 295.702118 81.070145 970.603943 82.065735 959.171265 83.02932 1480.692261 89.037621 166.87915 91.054512 126.522003 93.057915 109.44574 95.088188 93.917465 96.080841 1717.956787 105.06955 144.993149 107.085625 408.530914 108.958992 25.150661 109.035027 21.579695 109.044853 94597.796875 109.057266 1814.967773 109.137489 13.177919 109.146896 22.495621 109.34864 163.770126 109.354851 85.668335 109.439041 28.504074 109.556862 13.809197 109.715164 30.571295 109.729134 27.670017 109.896988 27.656569 109.941277 10.459828 109.962578 23.588655 110.09375 20.376579 110.203392 26.790007 110.239624 27.200594 110.287979 11.560094 110.421936 29.230783 110.656418 21.450703 110.949089 15.037769 122.095901 323.139801 124.055199 387.978882 124.112335 2995.412842 124.123413 42.067085 126.009689 290.45874 135.062485 52.952808 140.025864 308.829926 140.996536 92.209274 142.996429 112.601974 158.035477 37.727158 167.118103 1841.523315 168.990875 91.113182 170.036758 666.69519 170.049484 23.930763 171.06369 57.492798 172.035812 128.19931 172.058075 61.770679 184.016205 11382.195312 184.035294 64.258621 185.03598 13.561619 186.012833 1749.402344 186.028198 35.197323 190.105881 47.768536 199.080231 70.077454 201.042374 678.542786 203.038864 125.843697 206.133911 444.450012 214.06691 37.459949 230.097092 106.449821 232.149384 4958.396484 232.16626 32.728653 266.074097 6259.311523 266.095581 39.018879 268.062592 47.543228 307.114136 97.29454 307.121613 747.020386 309.114197 96.214539 309.136292 46.107838 417.164551 58.294281 432.184723 4888.617676 433.204437 24.742119 END IONS BEGIN IONS TITLE=CCMSLIB00016264934 PEPMASS=433.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ulixertinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Nc1ncc(Cl)c(-c2c[nH]c(C(=O)NC(CO)c3cc(Cl)ccc3)c2)c1 INCHI=InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29) INCHIAUX=KSERXGMCDHOLSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264934 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264934 SCANS=997 39.023575 41.996994 41.038914 325.036438 43.054211 290.494385 102.045441 57.144997 109.045311 47.801762 115.040871 47.296101 129.044785 439.715942 131.06218 95.727264 138.010803 252.654495 139.029694 177.781677 140.004883 42.848244 147.998077 14.579345 156.056137 381.905975 157.02272 27.102381 157.063583 2284.610107 165.021362 2112.677734 167.01825 187.29509 175.004227 123.15332 175.008331 39.451851 177.01915 61.343063 184.051331 130.84639 185.05658 129.747971 191.027283 57.743572 192.032013 3340.924316 192.0513 24.586006 194.028107 342.265778 220.02771 27784.066406 220.045593 100.86264 220.056229 11.866787 220.794189 30.060379 220.867737 13.494683 221.039536 21.684452 221.047272 10.950657 221.178284 33.630165 222.024414 3395.474365 236.095856 120.247261 238.03981 222.402023 240.032928 28.042927 262.056458 52.716415 262.073792 30826.15625 262.092651 147.821945 263.098907 85.745262 263.989136 17.892296 280.081665 60.30542 281.09082 20.94302 373.062103 65.448982 391.073578 268.785065 433.117004 262.359283 433.123901 132.909882 435.1185 165.815186 END IONS BEGIN IONS TITLE=CCMSLIB00016264935 PEPMASS=315.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Methopromazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3 INCHIAUX=BRABPYPSZVCCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264935 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264935 SCANS=998 39.024006 66.286263 42.034458 375.177429 43.053715 67.778473 44.04977 178.592377 48.654861 45.924137 56.049385 125.996147 57.984898 35.804096 58.045303 43.884777 58.054085 19.302263 58.065052 22027.390625 58.073368 222.505524 58.285503 13.900515 58.511463 27.587957 58.672916 13.740737 59.064186 23.500544 59.561531 11.720708 71.072594 275.512207 86.039413 37.142036 86.088715 60.704018 86.096352 11946.646484 86.103958 206.217575 86.59301 17.09971 86.717194 11.041095 87.299789 15.213727 91.055023 72.216125 106.064713 48.5877 117.070244 79.046921 130.064026 68.978996 136.021484 93.171463 136.078827 95.734238 147.026382 49.36713 167.072037 263.510101 179.040955 38.687092 181.051025 21.700012 186.036118 283.488098 195.067505 92.656113 199.045258 330.105347 204.082352 32.261379 209.084015 76.164391 210.090897 636.055664 211.041626 19.290451 214.033203 203.37323 227.038635 304.076935 229.055267 1458.821167 229.062088 19.553917 230.061691 51.598625 236.107498 44.024879 237.114227 226.951035 239.074905 182.553116 242.063126 2268.567627 270.087677 132.975357 270.095642 457.445068 315.155273 225.725235 END IONS BEGIN IONS TITLE=CCMSLIB00016264936 PEPMASS=338.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=famotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264936 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264936 SCANS=999 43.029922 168.746338 44.979908 191.056931 54.0336 1082.737793 69.044502 192.948822 70.995522 724.082886 71.060501 6078.967285 71.071411 32.570305 72.99147 65.244408 85.050728 204.649582 86.005898 773.159729 88.021461 159.56456 101.949318 428.869751 102.011444 252.046341 112.991692 58.690994 113.016663 9798.763672 113.031525 70.653656 113.036514 146.186447 114.01635 283.277679 128.027191 62.452148 138.011963 4226.602539 138.021194 51.66354 138.026733 75.445381 147.003906 757.174805 155.038879 9689.839844 155.052429 80.110138 155.058868 87.681313 156.0345 52.045574 172.000671 521.276855 179.963013 25.377281 181.959579 17.847616 188.975372 26.76416 189.026459 13115.074219 189.043594 101.506592 191.02037 106.541595 191.108459 11.479711 259.076904 48.79541 END IONS BEGIN IONS TITLE=CCMSLIB00016264937 PEPMASS=426.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Picumeterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2 INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264937 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264937 SCANS=1000 53.039978 87.254837 55.054306 1225.783569 78.034264 1480.824829 79.052856 110.373688 93.056953 200.868988 106.051636 54.351578 106.065178 18958.964844 106.077515 143.51741 106.085472 136.079041 124.075508 950.255981 132.068085 709.332825 153.033264 309.83197 167.036346 258.022675 173.986359 291.792145 180.044373 105.953011 188.003204 907.553223 188.992218 58.165836 189.999527 334.121613 203.015366 290.176178 285.092224 2327.37085 287.088898 624.578064 303.101379 2003.042114 305.100861 924.189819 408.16095 462.046997 410.172485 99.393585 END IONS BEGIN IONS TITLE=CCMSLIB00016264938 PEPMASS=419.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=197077-52-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1nnc(-c2cnccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl INCHI=InChI=1S/C17H12Cl2N6O3/c1-28-7-11-23-24-15(8-3-2-4-20-6-8)25(11)14-12(19)9(18)5-10-13(14)22-17(27)16(26)21-10/h2-6H,7H2,1H3,(H,21,26)(H,22,27) INCHIAUX=YDYJCQIIFXPRMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264938 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264938 SCANS=1001 45.034405 177.934784 78.033302 324.43045 104.049629 282.373657 105.044258 239.320465 106.064911 55.052799 119.059219 40.965618 172.966171 51.879589 193.000732 82.256813 220.013702 36.586552 254.981766 195.317154 254.98497 124.710007 261.077362 960.77887 267.038544 74.424042 268.050079 404.80069 289.01593 48.931244 289.082642 159.328522 295.038422 238.527664 296.045654 925.329346 297.036926 71.920494 302.012299 548.284424 304.004944 561.436157 305.016205 92.91256 314.998047 116.508842 323.042816 88.826752 324.034912 37.74855 324.052155 273.927399 325.049377 48.474869 330.007812 51.94265 331.015381 2119.343994 332.992157 142.741104 333.010437 561.88208 353.039612 41.877609 353.053558 379.036804 358.002228 783.114197 358.016083 100.014206 359.999542 312.31485 387.015991 985.212341 389.014221 270.929413 401.031189 83.030067 419.042908 5688.300781 419.065826 129.179443 419.072205 31.213411 421.040131 1714.539673 END IONS BEGIN IONS TITLE=CCMSLIB00016264939 PEPMASS=331.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-239 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCCN1CCc1cc2c(ccc(-c3ccc(C#N)cc3)c2)o1 INCHI=InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3 INCHIAUX=KFHYZKCRXNRKRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264939 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264939 SCANS=1002 39.024143 448.849579 41.038902 1582.811523 41.043137 101.439117 41.04575 74.380638 42.03442 639.961487 44.049789 2149.95752 55.018105 889.08374 55.054298 130.522614 56.049477 1030.579102 67.054489 133.381516 69.028114 68.20488 69.057617 128.294998 69.070068 9808.330078 69.079369 51.435402 70.065102 688.44696 79.054367 113.277763 81.069618 259.968018 89.04026 99.836494 91.054855 367.257568 96.080933 99.045013 98.024895 12.319485 98.048225 24.073212 98.09642 35480.796875 98.108353 258.260864 98.596542 16.076569 98.887833 17.554529 98.979744 12.79551 115.054291 466.03476 115.067169 83.416054 116.048599 386.710846 140.049133 210.735977 144.055847 132.224152 165.071655 45.592693 177.058807 67.618149 190.064758 296.199615 190.07724 191.904266 191.087112 343.805054 201.070129 146.434265 202.076736 89.028053 203.07373 1414.209351 203.091843 50.620823 217.086761 204.779922 218.097748 466.904297 220.075363 63.312771 228.079742 140.543839 246.091354 4168.939941 246.103745 75.39785 331.17691 20.235216 END IONS BEGIN IONS TITLE=CCMSLIB00016264940 PEPMASS=433.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEQ506 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(N2CCN(c3ncc(C(C)(C)O)nc3)C(C)C2)nnc1Cc1ccccc1 INCHI=InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3 INCHIAUX=POERAARDVFVDLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264940 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264940 SCANS=1003 56.049004 99.188141 65.040276 215.735855 67.042183 68.377434 68.049019 120.189369 70.064545 72.135498 79.054131 103.198929 81.046074 215.332382 82.064491 160.756195 91.054237 4149.271973 91.061302 105.574677 91.067352 87.209618 92.048897 506.332214 93.06942 123.390556 93.07428 45.762165 94.049019 57.374447 94.066284 198.082138 95.059975 363.91391 103.056656 126.338356 106.06485 150.384735 107.059647 56.766281 108.080757 361.286224 109.075958 522.686279 118.065681 116.999863 119.060661 471.59436 120.054253 90.988655 121.075134 170.674088 121.08078 140.850784 122.070549 268.587799 122.084328 197.919754 123.090393 204.410828 129.068695 55.56662 132.080002 36.453938 133.075195 235.968582 133.088165 79.709282 134.084976 62.157669 134.095963 179.281631 135.091522 430.156433 137.072266 32.274624 147.092453 64.216675 148.088837 227.591156 148.113922 81.016563 149.108322 90.316238 159.093964 95.780281 160.08606 187.036346 162.102295 5768.777344 162.110245 41.126911 162.119598 16.366894 163.097488 50.486622 163.112747 113.431709 164.119217 33.565029 165.089539 164.746109 173.104904 76.064964 176.118469 459.822998 180.111343 92.440475 180.119263 68.597237 185.104355 33.357727 197.109619 62.785992 199.122635 35.27253 202.13324 516.345764 214.133148 126.735779 215.127945 410.930054 226.133667 217.824265 238.134293 255.938858 240.149765 7022.408203 241.176941 47.03458 252.142609 60.457825 254.165192 4698.458496 264.153442 30.440592 280.178955 723.491821 307.198029 28.671968 324.201477 74.349098 332.186462 131.82283 346.200806 203.556076 358.200226 249.127335 358.205139 63.580471 372.216492 367.644653 413.246826 164.263062 415.133636 32.205997 415.259888 29088.691406 415.276062 60.702564 415.286469 60.311562 415.302399 26.01568 415.863556 10.778434 416.285065 81.679657 416.697968 24.624147 416.758698 27.136435 417.039154 17.282438 417.292297 16.507483 417.384064 16.747414 417.472839 26.5874 END IONS BEGIN IONS TITLE=CCMSLIB00016264942 PEPMASS=407.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tasquinimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264942 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264942 SCANS=1005 93.057213 329.077301 120.045525 178.459122 121.052208 1039.331787 136.07399 413.100494 149.047104 1284.839966 161.044373 45.170086 217.037384 3868.5896 217.05957 53.279301 232.060486 17894.132812 232.087158 70.047516 232.503418 13.193114 232.787796 11.147589 232.878128 23.902842 END IONS BEGIN IONS TITLE=CCMSLIB00016264943 PEPMASS=406.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-347070 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C18H15BrO4S/c1-24(21,22)15-8-4-13(5-9-15)17(16-10-11-23-18(16)20)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3 INCHIAUX=KOWIZHDULJSRPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264943 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264943 SCANS=1006 107.048271 57.750362 115.05423 195.218033 128.063248 274.723755 168.966095 90.44236 178.077713 106.316437 184.941986 67.894814 190.078613 227.791138 202.077621 47.540234 203.084778 742.330444 205.066177 49.230366 205.100769 820.079224 206.101807 78.977249 216.087021 33.636528 219.078781 158.126282 221.095352 55.856152 231.080078 863.896484 249.090851 139.657043 268.997131 346.639832 269.06131 69.078941 269.068542 51.640812 282.004303 144.888474 282.070709 385.80896 283.006042 34.206261 283.013062 651.716064 284.000671 70.331581 284.012054 139.04277 293.002075 31.048796 309.996277 234.925674 327.004608 327.534729 328.994324 96.539963 329.012634 277.031158 329.018555 101.32605 331.010193 106.530136 406.9935 216.927124 408.993225 98.664909 END IONS BEGIN IONS TITLE=CCMSLIB00016264944 PEPMASS=573.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-986142 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39) INCHIAUX=ZRYMMWAJAFUANM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264944 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264944 SCANS=1007 55.053936 102.935776 81.07119 34.795338 82.074081 55.238415 122.042595 29.609051 124.055473 63.206139 152.051163 780.465454 195.054413 28.700018 254.094299 88.227608 274.101471 103.364845 344.145874 41.155418 456.102509 44.131809 456.117279 159.006561 467.144531 145.132614 470.127228 93.342522 473.142975 235.103882 482.134033 310.168854 488.16922 48.029011 495.139679 279.367462 495.164398 40.5714 495.178314 80.946564 496.145752 1645.794678 496.177521 26.924608 499.160034 259.588959 509.156525 39.323242 511.19458 33.588219 512.165833 394.667755 513.171082 651.760742 514.158569 270.998291 520.182007 49.122345 523.174072 82.375092 537.91626 11.231202 538.147156 48.020607 538.165588 85.9086 538.194092 18938.914062 538.220032 273.717712 538.240723 29.223644 539.16394 13.558558 539.348389 16.25256 540.716125 13.502024 555.220825 4062.520264 555.25415 36.147228 556.2052 4028.57373 556.226562 157.996002 557.2052 358.142914 557.285583 24.367432 END IONS BEGIN IONS TITLE=CCMSLIB00016264945 PEPMASS=422.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cathepsin Inhibitor 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C19H21F6N3O/c1-2-7-18(21,22)10-14(16(29)28-17(11-26)8-9-17)27-15(19(23,24)25)12-3-5-13(20)6-4-12/h3-6,14-15,27H,2,7-10H2,1H3,(H,28,29) INCHIAUX=SPJXTKFUGDUWFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264945 SCANS=1008 39.023926 64.852768 43.054974 252.322647 56.049664 290.717682 71.049706 181.027954 77.037926 319.13327 79.054443 1548.319946 79.061691 78.532616 80.049782 101.187302 81.068871 140.505585 83.06015 314.772705 84.044785 111.789818 84.049034 149.067108 92.048286 81.907928 93.04435 61.471649 94.065002 193.950775 95.047707 54.658401 95.05925 53.141029 99.060448 1649.003052 99.065918 59.025753 101.022461 108.128647 107.050255 314.093872 108.050438 44.222855 109.043579 81.292625 109.065727 61.636753 111.055122 131.063889 111.060379 33.230549 113.05249 81.755028 116.086685 116.722282 118.063293 55.885002 120.031319 82.924751 120.081642 60.326302 126.978287 19.715969 127.010094 36.507793 127.022766 125.60289 127.035507 74093.195312 127.048737 1174.829346 127.055237 1263.094116 127.27594 14.939694 127.353912 24.073637 127.361877 148.417221 127.368927 99.737679 127.541069 18.550627 127.76445 43.721565 127.823448 15.361229 127.954498 14.275055 128.028702 58.303314 128.261597 14.137825 128.35582 19.58201 136.03717 69.387489 136.092957 509.597595 137.019257 71.839012 137.058151 264.435791 138.06694 103.122231 143.041138 81.568161 157.026001 258.009338 158.030472 43.000229 161.107712 506.069336 162.278442 18.922619 170.051132 58.02029 176.988495 46.628143 177.002975 21.377865 177.016205 141.371506 177.023483 140.721313 177.032257 134215.5 177.048233 1689.858276 177.397522 12.499352 177.418411 135.491196 177.426743 129.722931 177.742859 20.566017 177.787766 40.672474 177.806305 27.741602 177.843079 50.97451 177.92688 24.929268 177.953247 27.555607 177.996048 21.976889 178.014877 43.012207 178.06218 18.443405 178.658859 26.399918 178.822845 18.468786 180.070541 103.382538 181.115524 436.47406 182.098846 589.013672 183.102768 36.358219 189.101318 264.458344 200.067459 231.945847 204.044479 329.726013 204.05098 54.541153 206.058426 192.812164 209.108109 996.463867 218.053467 182.111053 219.126526 54.317608 220.074692 207.206589 224.048874 116.049843 225.12616 121.918884 270.107758 87.411125 272.10788 120.794044 290.115234 600.901917 292.111511 7800.161621 292.132721 28.314493 294.087952 65.795532 312.118073 10905.527344 312.138397 136.40654 312.155121 19.029272 314.091583 633.516724 315.09256 144.253326 382.15448 423.464539 402.158264 503.610168 403.166382 86.734085 END IONS BEGIN IONS TITLE=CCMSLIB00016264946 PEPMASS=450.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL14203135 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1 INCHI=InChI=1S/C19H31N9O4/c1-27(2)15-14-16(24-11-23-15)28(12-25-14)9-4-3-5-10-32-19(31)26-13(17(29)30)7-6-8-22-18(20)21/h11-13H,3-10H2,1-2H3,(H,26,31)(H,29,30)(H4,20,21,22) INCHIAUX=WDXGFWJKUKJXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264946 SCANS=1009 69.073563 367.004517 114.055038 133.20903 164.091766 829.727295 164.101593 103.239281 201.096954 1386.279785 232.155273 1624.233643 250.166443 670.62677 294.151276 184.252029 294.175262 148.226639 434.233246 86.647408 450.254944 312.145813 END IONS BEGIN IONS TITLE=CCMSLIB00016264947 PEPMASS=368.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Blonanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1 INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3 INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264947 SCANS=1010 72.083298 70.273117 72.088692 245.164627 93.072701 86.547333 98.098167 134.872955 131.086945 78.684402 227.095383 52.220966 271.16217 158.389969 283.161987 104.915901 297.176147 4784.470703 298.166412 80.792725 323.193512 161.914169 325.208069 172.698563 368.25058 773.711853 END IONS BEGIN IONS TITLE=CCMSLIB00016264948 PEPMASS=423.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WAY-100635 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 INCHI=InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3 INCHIAUX=SBPRIAGPYFYCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264948 SCANS=1011 41.048622 109.070694 42.042938 46.356651 44.058498 41.218121 50.023018 75.41143 53.049629 16.355875 54.040455 109.240486 55.060734 6922.708496 55.069759 62.313469 56.056 169.615128 56.450317 14.528042 67.058929 35.882023 68.053825 59.444736 77.042702 248.654999 77.783287 20.864353 78.036987 1297.574585 80.05262 246.407532 80.060143 136.302277 81.07238 24.305662 82.145599 18.19418 83.065376 58.769562 83.088524 12737.321289 83.098915 160.734863 83.820793 18.830273 84.083481 638.486023 84.096764 125.202904 91.05632 124.422951 93.071831 124.615364 94.067253 692.60376 95.062714 341.343994 95.087753 282.842163 96.045937 79.815636 97.048477 69.726593 104.049911 161.144196 105.045334 96.626747 107.049965 63.593185 107.061508 199.173325 109.076279 61.769154 119.060631 489.313477 120.044403 69.969589 121.039276 315.035889 121.047722 21.52696 121.052292 48.479603 121.076759 53727.714844 121.083977 13.226029 121.089584 709.851685 121.208015 11.307889 121.397331 28.158861 121.404358 23.196396 121.686562 19.918123 121.915878 14.982842 121.928543 24.398449 122.024681 25.763563 122.061089 36.557343 122.074013 91.588104 122.159492 18.779243 122.19371 24.651924 122.270348 12.471032 122.845779 18.021914 123.066948 75.322655 133.074661 128.53215 134.059814 49.206333 135.064331 16.775885 136.113434 27.057772 137.070999 260.809753 139.087967 276.841431 145.072388 24.219576 148.074356 31.9468 149.071472 736.430481 152.106094 77.992119 159.092453 30.024607 160.065598 53.604012 160.086334 128.45607 160.111267 177.402191 162.091507 126.962631 175.085358 20.736975 185.108047 45.921299 186.1147 43.367405 187.120972 64.549713 188.11705 29.080261 189.101471 61.71096 190.110245 1219.94397 205.130386 78.227974 217.134613 79.539642 219.149139 793.453308 231.097885 29.606153 231.122925 55.013065 231.148972 39684.597656 231.167236 244.642593 231.175278 49.289776 231.590073 46.223782 231.599548 32.728592 232.050812 37.079453 232.161499 55.51619 232.168823 30.320229 232.489548 19.498293 232.614624 12.012226 233.011902 11.304083 311.183929 215.922928 311.189545 43.718254 312.194733 37.381054 313.202789 2171.546143 313.234924 47.200165 423.276154 1061.606689 END IONS BEGIN IONS TITLE=CCMSLIB00016264949 PEPMASS=642.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Teslexivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)O)cc(Br)c(CC(=O)NN(c2ccc(Cc3ccccc3)cc2)c2c(C)cccc2N2CCCCC2)c1 INCHI=InChI=1S/C35H36BrN3O4/c1-24-10-9-13-31(38-18-7-4-8-19-38)34(24)39(28-16-14-26(15-17-28)20-25-11-5-3-6-12-25)37-33(40)22-27-21-32(43-2)29(35(41)42)23-30(27)36/h3,5-6,9-17,21,23H,4,7-8,18-20,22H2,1-2H3,(H,37,40)(H,41,42) INCHIAUX=IYWCUQWSZXLRNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264949 SCANS=1012 65.044571 62.547668 70.069519 187.964249 77.040962 135.39119 82.068008 85.530823 84.083435 527.735291 91.056419 8726.958984 91.067032 155.202423 91.139503 52.443451 95.048897 72.497253 97.066711 51.335995 104.062759 81.816978 105.0709 87.425346 106.066994 297.882507 108.083527 326.786285 117.07122 189.774002 118.065964 84.476006 119.062767 227.107422 119.073235 161.771118 120.081818 496.613037 121.076355 789.416077 122.084412 913.080872 123.081047 68.657959 129.070099 305.796143 131.061554 296.437042 131.074921 233.934387 132.068512 3875.161377 132.081406 147.582428 133.076385 7005.067871 133.090881 122.733841 134.096649 328.34491 135.092041 1367.936523 135.112549 59.041302 141.07048 52.503357 143.075104 57.395432 143.085526 188.198074 144.081146 9926.491211 144.092255 133.153107 145.076233 495.461884 146.097046 209.142715 146.105072 51.639648 148.113922 58.18428 149.061127 93.298752 153.071289 58.027843 156.091614 87.71196 157.090057 170.53685 158.094788 444.949097 158.102432 184.286057 159.091583 4701.230957 160.112427 139.183609 162.122223 76.321777 166.078903 102.961617 167.086472 348.271332 170.096542 432.032593 171.092621 103.496597 172.098846 277.657135 172.111237 873.122437 173.107208 702.871399 174.127335 5241.000977 175.12291 160.593582 175.135468 8301.94043 175.150177 168.1922 176.156738 121.924637 180.079926 302.896637 181.100845 391.625305 182.080933 93.661247 182.094604 364.810364 183.090881 183.02504 183.104172 559.104248 185.09584 73.63131 185.106232 830.322632 186.114929 226.087585 187.110229 73.670189 187.122986 17697.714844 187.139404 631.379883 187.239532 62.996387 189.138504 746.448303 190.149994 51.054554 193.089371 154.312378 194.095993 2142.310791 194.104095 58.200695 195.091385 1124.583008 195.106354 81.860664 196.099243 2588.035889 196.11203 97.298798 197.107239 18644.787109 197.124405 364.029205 199.120926 262.276276 207.091156 117.254044 207.099915 66.048553 207.10585 59.423416 207.115585 178.17392 208.099106 4807.125 208.115402 233.773972 209.106491 5154.96582 211.123444 138.204987 212.130005 257.872528 212.135193 54.620903 214.969604 117.921341 216.969177 61.204277 219.105301 215.337708 221.107513 816.577026 222.106232 115.371864 222.114182 925.484802 222.129242 109.45211 232.114182 101.166199 234.122284 84.787979 234.129028 98.487968 235.122726 3026.319336 235.139038 53.523441 242.965607 1659.043335 244.962173 1003.612549 247.136795 145.561295 249.136673 159.025131 249.141388 196.195374 250.159546 157.003799 252.949631 77.609489 254.950516 88.563866 262.142609 92.445061 263.15329 2213.597168 264.17392 68.624626 264.18634 55.803699 265.171326 69.837013 270.959839 108.804283 272.144989 102.756485 272.958618 66.532387 273.140839 85.47673 284.141632 266.270172 286.144806 56.497604 287.153717 93.832817 288.163055 478.500977 297.13382 63.245491 298.146332 62.206085 299.153717 1141.055786 312.1633 64.528343 327.176788 59.971169 327.186768 389.999786 355.204498 97.623581 355.216797 19824.279297 355.239868 194.65416 356.183411 66.670425 357.249512 50.985283 642.172852 73.692795 642.195374 5111.741699 642.229187 58.743622 644.165894 75.147255 644.194092 5584.219727 END IONS BEGIN IONS TITLE=CCMSLIB00016264950 PEPMASS=598.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cronidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3 INCHIAUX=CNIJVNPIIHWRRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264950 SCANS=1013 43.026775 26.759838 48.705532 28.448549 53.047459 75.205757 57.039474 448.943146 59.065224 26.908381 67.022713 704.574707 77.041504 27.345526 78.041733 43.772045 84.047836 80.615913 105.058884 129.797943 109.066154 29.975502 123.043266 62.284927 123.081543 48.615227 134.060516 64.566071 138.011154 48.47522 139.956268 27.21431 140.008194 42.834293 140.026505 7176.912109 140.040543 94.173477 140.069489 42.222374 141.054535 39.265106 142.023178 1536.616943 150.030502 37.170658 151.07457 37.891399 154.041809 226.232071 156.038895 104.39357 157.089462 36.454754 158.097961 26.185156 161.131851 35.581356 165.077255 60.068813 166.042114 369.970184 166.086304 93.186119 168.058853 44.860947 168.080307 190.79776 171.103378 90.354431 176.033463 111.286804 178.048584 87.77282 179.053711 45.167267 179.106476 32.334694 181.090012 46.115311 183.103745 222.929703 192.059402 78.181908 192.067612 30.297474 196.074554 48.199429 197.082642 49.008389 200.033768 68.295624 207.06749 27.996346 208.077789 44.938686 209.060196 28.758226 209.083099 330.302704 210.067139 637.734619 210.076233 1340.091431 210.090897 411.079559 217.059937 30.095415 226.086838 538.274963 239.077438 29.189085 239.083084 111.264626 241.05899 51.663944 241.10788 61.166473 242.078629 53.072147 253.073883 128.636978 254.080566 307.10556 255.075409 186.748199 255.088348 388.182678 256.100037 27.260454 257.091827 49.039402 266.103149 230.516876 267.083557 61.845554 267.089569 238.382538 267.107513 60.443371 268.089111 37.152008 268.096893 187.239944 269.091217 66.697792 269.105316 958.734192 270.100281 70.868942 283.063629 44.534245 283.070801 698.550598 283.082367 42.528713 284.104126 123.020157 285.091187 43.235538 285.743774 30.252316 287.103516 55.106731 298.087769 27.125029 298.095184 389.609406 301.082123 5003.688477 302.074707 55.327488 311.112946 48.117775 314.896942 45.594063 315.079102 45.295227 315.097626 28296.933594 315.109436 36.310829 315.119202 165.157867 315.311066 32.021816 316.115082 62.536472 316.121826 56.915184 317.108521 129.455093 331.090057 57.03186 340.104828 55.570713 357.108398 2857.694824 357.129913 64.350533 358.13385 25.522081 388.963196 31.650652 389.03775 30.503679 389.058716 31.392887 389.070496 26.910082 389.109283 62.200756 389.112671 98.065269 389.134674 63359.140625 389.158142 1517.862305 389.720734 69.296677 389.856628 29.543869 390.120605 99.286125 390.460541 35.821205 391.073303 50.017033 459.176849 26.709866 577.400269 30.231609 598.197083 317.295502 END IONS BEGIN IONS TITLE=CCMSLIB00016264951 PEPMASS=432.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KX2-391 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1)NCc1ccccc1 INCHI=InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30) INCHIAUX=HUNGUWOZPQBXGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264951 SCANS=1014 42.042992 1040.452026 44.059776 61.500835 45.042145 266.321564 55.047832 65.15815 56.055843 437.900604 57.063339 1607.359863 65.043846 349.499084 68.054131 203.522141 70.069298 4761.899414 70.074203 119.158447 70.728462 12.091699 84.046951 114.415352 84.083435 2214.053711 85.055946 34.05286 86.062393 1511.313354 86.069054 172.192368 86.098663 514.254333 88.07933 99.2659 91.056335 13526.367188 91.067123 60.326965 91.948708 29.223299 92.224152 19.794548 92.610703 34.732407 100.076569 584.212708 112.077278 108.392281 112.083321 64.236122 114.056419 39.09201 114.092468 30895.427734 114.099815 51.668663 114.103935 325.64444 114.720612 24.702002 114.772888 26.983616 115.214134 17.438612 115.389313 27.2274 156.080093 96.409859 168.079575 128.224548 168.085953 73.73439 178.120773 19.629145 184.074783 426.718292 210.092438 202.244461 212.108627 67.2911 297.162964 66.960037 322.146484 53.802879 325.154297 1464.528809 345.163361 150.798798 432.228821 1827.17688 432.251953 40.595043 END IONS BEGIN IONS TITLE=CCMSLIB00016264952 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indacaterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1 INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29) INCHIAUX=QZZUEBNBZAPZLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264952 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264952 SCANS=1015 67.059029 166.082199 83.474503 58.601395 91.056519 1361.342773 103.055878 237.046677 105.071281 927.94812 115.055389 1493.582153 116.050468 86.438057 116.070724 40.842449 116.98806 17.046232 117.034767 35.688076 117.054466 14.140101 117.059258 80.097061 117.070839 29261.990234 117.084152 174.85376 117.777107 16.730236 117.875984 19.187479 118.027901 17.482031 118.064598 26.577133 119.087357 415.881042 119.099808 53.235443 119.254997 27.27108 127.054695 108.148178 128.06369 423.832764 129.071228 2561.474121 129.084579 139.637741 130.066269 606.241089 131.086212 832.869934 132.044708 109.679977 132.080124 92.105141 133.076019 68.982925 133.100922 116.794014 140.050629 103.625946 142.066238 367.393585 142.071533 98.031944 143.086349 834.15033 143.094513 92.941917 144.04306 52.834831 144.078979 117.191505 144.093307 2609.670166 144.106567 36.913212 145.064911 134.276932 145.101501 22907.076172 145.110779 53.47337 145.117691 138.788452 145.686722 10.626376 145.787048 17.377962 146.114044 91.730003 146.163712 13.740981 158.060532 1012.339111 158.108734 205.893692 159.104324 725.371155 159.116028 41.313782 160.038574 368.414642 160.075714 192.84639 162.055283 93.927307 167.059952 284.226776 168.042755 212.868927 170.060562 395.59082 170.984726 12.107346 172.113556 150.51181 173.132401 18631.861328 173.151276 89.431641 173.36705 27.806417 174.055939 95.800659 175.065094 120.110062 176.070068 727.062317 185.072067 375.618591 186.054321 782.481201 187.137665 109.300125 188.070618 4836.737793 188.143127 1564.455811 200.143738 210.093491 203.081375 5485.90918 203.09375 29.335024 204.065491 58.593548 232.166687 42.636906 329.133087 40.76825 346.164246 59.738987 375.207153 5114.362305 END IONS BEGIN IONS TITLE=CCMSLIB00016264953 PEPMASS=372.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=200484-11-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264953 SCANS=1016 38.637371 37.685299 39.033367 50.175541 41.048397 139.185226 43.038353 77.91832 51.030571 72.074478 54.039848 48.738457 55.060242 1045.402588 68.02861 433.234863 68.053413 396.280365 77.042221 61.2868 78.037247 1393.208008 79.052269 12.959168 79.056831 86.34079 83.088547 327.400208 92.039101 50.681919 93.047043 651.452576 95.062508 29700.556641 95.072296 156.830414 95.344894 33.029537 95.555168 11.057668 96.05954 252.354141 96.073151 11.604711 98.098495 213.65303 100.113419 115.185524 107.059273 54.314003 111.000847 316.58548 113.017136 147.369019 119.048615 55.661968 120.056458 33820.828125 120.069412 263.443054 120.164619 37.65522 120.38414 27.804136 121.053444 383.754242 121.687332 20.819317 135.068665 70.701126 141.010406 259.096832 145.051193 9661.688477 162.076477 80.397125 174.07695 37.611065 175.085129 208.715149 188.092834 294.244263 228.113968 248.459396 244.156036 70.63591 330.132843 39.031754 372.158905 926.194092 END IONS BEGIN IONS TITLE=CCMSLIB00016264954 PEPMASS=366.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cpi-0610 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O INCHI=InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25) INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264954 SCANS=1017 43.026951 139.526947 55.024475 93.307899 70.032364 64.46949 111.001259 80.366875 115.055367 1047.002075 125.016975 177.405045 140.047333 66.333992 142.065231 162.173843 166.006348 39.990582 169.052017 41.891083 170.060852 233.104263 176.061462 97.433899 184.074844 42.239994 191.072464 59.174984 203.073914 352.488739 211.028656 43.477558 212.069778 55.139202 213.07251 104.091125 217.091095 70.907608 227.047791 162.27092 227.057648 59.642117 228.040527 57.453808 229.075562 169.529022 238.043137 518.805542 242.05986 193.086502 252.057434 1208.629028 254.054138 166.636826 254.073044 115.697769 265.052887 60.001362 265.06778 50.647751 266.035217 74.635361 279.068878 1563.734985 280.047913 77.38723 280.055756 691.269653 282.068909 367.926605 292.050812 51.021381 295.062561 76.430717 306.067139 93.804428 307.063721 19089.916016 308.042542 25.617498 308.049377 479.393768 309.07251 49.548042 321.085693 113.13958 349.07428 352.318573 366.100983 218.309341 END IONS BEGIN IONS TITLE=CCMSLIB00016264955 PEPMASS=520.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2391315 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1 INCHI=InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33) INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264955 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264955 SCANS=1018 41.047939 226.510727 57.076195 4267.472656 57.084599 38.377586 83.063957 52.930054 91.05777 131.479263 95.05069 63.421738 118.066444 169.326874 135.092041 444.919647 135.099747 52.83271 140.108276 372.16272 144.045517 59.930691 144.965759 92.907959 146.96254 56.313992 172.955658 8237.080078 172.965195 333.400726 173.768478 17.726252 174.952728 2919.022705 218.128021 229.615814 246.123901 888.722534 278.011749 85.44915 290.011414 103.877419 292.009857 41.138962 307.040375 854.851868 336.019775 333.002533 338.01593 50.210781 373.043182 78.229965 381.040192 45.303211 390.076538 58.343021 392.073944 91.143913 418.07135 80.389641 436.082367 53.390049 448.065735 26.160309 464.079498 53.470016 END IONS BEGIN IONS TITLE=CCMSLIB00016264956 PEPMASS=542.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2391315 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1 INCHI=InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33) INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264956 SCANS=1019 57.075584 43.292084 174.951706 25.268826 208.094147 499.174744 301.005188 37.349552 303.00058 30.13014 314.005798 67.247032 314.011871 90.64637 316.007446 54.498154 329.022766 888.372559 330.002197 54.022766 330.009552 18.51421 330.020386 27.653532 331.020203 661.59845 359.002197 34.53561 359.008972 68.648956 361.002502 94.397263 375.02655 101.904343 377.021027 37.035671 401.001495 34.116703 401.012573 52.292301 403.001343 39.645897 403.009247 72.560783 443.053741 181.631699 445.033661 16.191618 445.046783 68.888779 445.057739 21.065165 525.120422 31.379034 542.102905 20.469496 542.123413 637.095459 544.114319 87.648865 544.122253 540.866821 END IONS BEGIN IONS TITLE=CCMSLIB00016264957 PEPMASS=414.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163610 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)N(O)Cc1cc(COC(c2cnccc2)c2cc3ccccc3cc2)ccc1 INCHI=InChI=1S/C25H23N3O3/c26-25(29)28(30)16-18-5-3-6-19(13-18)17-31-24(23-9-4-12-27-15-23)22-11-10-20-7-1-2-8-21(20)14-22/h1-15,24,30H,16-17H2,(H2,26,29) INCHIAUX=LNTKCGMOHLNVOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264957 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264957 SCANS=1020 36.586452 12.185919 65.0382 137.167847 77.038086 3633.808105 79.041901 37.754955 79.053688 6750.666992 79.064339 31.966955 91.053398 454.10968 92.048805 943.438232 92.059708 59.147575 93.057617 447.67569 95.04879 69.113533 103.054008 4349.387207 105.005463 68.359009 105.043648 65.391273 105.060333 56.308357 105.069656 32407.400391 105.077255 80.2136 105.082626 165.042557 105.088142 21.451366 105.14679 35.971828 105.214348 21.283287 105.402 21.241934 105.862389 11.359252 106.007195 49.865288 106.028946 185.297806 106.291435 15.069527 108.045662 183.345078 118.065407 286.28714 120.080772 286.255005 136.075256 114.771149 141.069077 85.847878 153.07103 78.952286 156.090836 29.347303 165.067245 69.54718 167.072433 49.43185 178.076355 80.642265 180.081711 349.533966 191.087997 197.920731 193.104202 75.651016 202.077667 98.672493 203.084976 241.351227 204.930695 21.451624 215.084366 402.588135 215.095032 65.750984 216.093201 1367.833374 217.08844 913.073181 218.096405 7270.953125 219.087097 22.315596 220.103729 20.71525 220.111938 2936.650635 220.132706 31.613361 229.102585 256.468384 231.115341 540.00708 232.114136 52.039879 234.090836 1272.538696 234.103363 36.894787 308.142944 2462.445557 310.155579 15.975333 320.13501 80.583359 338.150299 497.566132 338.15451 282.178192 339.161865 2836.693115 339.182617 54.716618 340.17392 90.828743 353.155609 35.849079 353.16629 89.427925 354.168915 121.059875 371.174713 3113.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016264958 PEPMASS=452.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7794415 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1 INCHI=InChI=1S/C26H27F2N3O2/c27-21-9-5-19(6-10-21)23(20-7-11-22(28)12-8-20)4-2-14-30-15-17-31(18-16-30)25-24(26(32)33)3-1-13-29-25/h1,3,5-13,23H,2,4,14-18H2,(H,32,33) INCHIAUX=WOBPETXURNZKDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264958 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264958 SCANS=1021 70.064529 86.250557 78.032478 211.86525 92.049957 46.505203 109.044785 1222.921631 114.092224 27.385977 119.06057 372.112518 121.07666 881.558289 123.060364 179.469818 132.066498 58.629559 134.052353 61.318596 135.057068 117.577164 135.090546 40.929478 147.055008 2108.246094 147.092499 161.62767 149.075653 254.545105 161.072128 148.863205 165.065582 1457.203003 191.08049 71.426491 193.094604 46.968498 203.066666 187.074478 288.153534 477.152069 314.171021 35.479218 434.203522 159.825043 452.210876 671.34314 453.22049 65.482651 END IONS BEGIN IONS TITLE=CCMSLIB00016264959 PEPMASS=378.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=134067-56-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)c3ccccc3)CCC12 INCHI=InChI=1S/C25H31NO2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(27)26-21)18(24)9-10-20(24)23(28)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,27) INCHIAUX=ZYTQEOWFSVTRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264959 SCANS=1022 39.021343 55.424484 41.038677 134.023575 51.020901 92.741142 55.016567 167.99649 56.047497 36.562084 69.032921 1668.829102 69.038017 114.481819 69.069847 91.862076 77.038109 3607.054932 77.044212 144.731186 77.05117 86.360275 79.053596 107.330795 81.068695 136.521194 86.060432 126.095436 91.053726 344.752319 93.07061 194.258682 94.063126 101.154411 95.050545 158.734512 95.085327 249.330521 96.044724 431.923218 98.060127 323.362213 105.033447 12843.300781 105.045074 239.72142 105.07003 229.547836 107.086296 107.061096 108.079689 101.674934 109.052208 62.58102 110.061501 48.505108 122.059677 203.602631 124.075729 95.046486 132.081436 66.480743 133.065125 304.160339 133.099579 248.335922 136.075211 40.602467 239.179199 93.080765 310.216003 3217.791992 360.231598 129.6008 363.217163 135.68132 378.242737 6581.794922 378.267303 30.83815 END IONS BEGIN IONS TITLE=CCMSLIB00016264960 PEPMASS=497.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rilmazafone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)c1nn(-c2c(C(=O)c3ccccc3Cl)cc(Cl)cc2)c(CNC(=O)CN)n1 INCHI=InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30) INCHIAUX=KYHFRCPLIGODFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264960 SCANS=1023 33.896141 11.0 128.905365 11.0 152.0271 102.0 271.757782 11.0 294.361847 11.0 362.585846 11.0 440.059296 81.0 442.048248 64.0 452.043518 104.0 479.042145 118.0 496.100433 17.0 497.087799 1959.908691 497.129456 48.0 498.576721 26.0 498.832764 39.0 499.084473 870.922302 499.464386 13.0 500.939667 11.0 1076.274292 11.0 1084.098267 11.0 1159.997314 11.0 1299.094238 117.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264961 PEPMASS=475.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rilmazafone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)c1nn(-c2c(C(=O)c3ccccc3Cl)cc(Cl)cc2)c(CNC(=O)CN)n1 INCHI=InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30) INCHIAUX=KYHFRCPLIGODFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264961 SCANS=1024 44.047707 146.106857 72.044006 2380.963379 76.036095 40.316849 110.999023 94.247749 123.997078 54.416523 124.997849 123.780212 125.015572 1308.83252 127.012001 304.302643 138.994568 882.068176 140.991318 139.143005 275.997742 29.584658 277.050781 199.915909 291.010284 113.448586 343.999176 1716.646973 345.995422 438.975281 355.997803 272.686493 357.994507 113.527908 362.011139 733.447937 364.010956 247.620163 375.021362 84.247398 389.056366 19668.947266 389.080048 239.154984 390.979156 40.092815 391.053314 6278.622559 391.889465 54.251804 400.073456 73.304565 401.057129 2268.291748 401.074524 118.220451 403.054382 964.989014 418.082092 7233.360352 420.095612 291.959625 428.067322 122.330658 458.076813 491.820892 460.076385 124.636658 475.323822 224.79657 END IONS BEGIN IONS TITLE=CCMSLIB00016264962 PEPMASS=581.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=acelarin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34) INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264962 SCANS=1025 42.032097 43.80267 44.048286 49.65469 59.02813 43.417664 65.037964 107.23008 69.043228 44.415798 70.027351 26.620674 87.023834 19.80109 91.053993 7911.401855 91.064171 153.693024 92.683937 16.693798 94.040413 85.273232 95.024071 31.278851 95.046997 104.672119 95.059586 67.876625 96.026306 61.312347 97.040039 45.240822 104.031395 29.344166 107.031418 29.620815 110.040443 34.436443 111.042778 117.060143 112.050499 2260.424072 112.059425 92.509071 112.066414 23.954597 113.057953 35.563717 113.093071 11.855722 114.037338 34.147274 119.031349 32.364632 121.064568 61.243126 122.034187 138.207382 123.055611 66.552979 124.05172 38.371483 132.025131 48.171463 134.096527 34.856117 135.025406 60.865875 135.060181 22.129328 136.051376 201.546234 137.051117 182.34433 137.058365 334.254486 149.059479 68.129433 156.058197 35.904335 160.054611 75.514473 165.010117 42.261681 165.044479 11.730858 166.061005 2830.936035 166.072906 123.152672 167.060928 24.52025 167.073578 18.860649 173.051788 11.645347 174.03064 40.528263 182.039459 56.096146 183.021988 27.133156 200.046738 333.805878 202.065781 19.409859 202.097778 299.768066 212.051498 30.529535 228.0578 385.093994 239.090881 24.407072 246.019135 19.602121 246.056396 49.582153 246.06842 20627.429688 246.087814 177.054642 246.716751 14.000654 246.860535 20.171392 246.928421 13.901003 247.014877 16.695475 247.058884 76.804214 247.114441 17.681427 247.126053 10.075175 247.277908 11.444892 247.296234 25.868109 247.455597 12.420095 248.06926 69.52549 248.568649 10.392348 250.040054 39.164726 258.0336 210.590866 290.091095 95.50708 290.095612 29.860012 291.017334 114.705956 291.023254 293.113373 291.031403 52.182415 334.063934 319.180664 334.077454 31.032627 335.072418 16.584488 336.113647 339.937897 354.121399 13.777319 380.065857 82.269058 380.071533 387.039307 402.067352 234.980515 416.08194 183.200897 424.126587 26.185043 425.107208 26.412237 425.115143 43.034283 428.642426 14.470049 459.118011 79.23629 470.103912 22.175161 470.117798 75.985596 487.119232 32.626408 510.114716 22.00297 581.159302 79.828842 END IONS BEGIN IONS TITLE=CCMSLIB00016264963 PEPMASS=603.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=acelarin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34) INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264963 SCANS=1026 32.656506 11.0 40.756706 20.0 55.05431 106.0 68.173393 20.0 73.529457 11.0 80.948135 62.0 157.111618 11.0 170.660385 11.0 173.19751 11.0 222.036819 84.0 223.088867 77.0 224.054062 92.0 246.073715 123.0 282.920532 11.0 315.091553 47.0 350.663025 11.0 358.084015 85.0 474.758301 11.0 489.156555 39.0 489.198242 105.0 497.146942 103.0 497.174957 21.0 590.426575 11.0 603.135315 95.0 603.143616 107.0 684.152222 11.0 737.008911 11.0 858.768555 11.0 1019.02887 11.0 1028.776855 11.0 1048.289917 11.0 1125.158691 11.0 1140.18811 11.0 1267.965088 11.0 1290.946655 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264964 PEPMASS=390.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL102825 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2c3c(cccn3)C(c3cc4c(cc3)OCO4)C2C(=O)O)cc1 INCHI=InChI=1S/C23H19NO5/c1-27-15-7-4-13(5-8-15)20-21(23(25)26)19(16-3-2-10-24-22(16)20)14-6-9-17-18(11-14)29-12-28-17/h2-11,19-21H,12H2,1H3,(H,25,26) INCHIAUX=AIJJGHXRGHAKEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264964 SCANS=1027 65.038635 63.217503 77.038757 310.526123 78.033478 156.752197 79.053398 51.844105 89.037369 92.946899 91.053146 37.996307 92.049461 45.683147 93.034447 21.707584 94.041718 271.773651 104.049301 854.882568 104.055672 80.858742 105.033096 120.757011 109.064018 198.441971 116.049217 1757.205933 117.057228 277.945679 117.065788 39.414547 121.028198 894.509827 121.06414 46.465004 122.036331 1856.818848 122.042976 28.541132 122.064461 42.164902 123.03746 50.329594 132.039459 44.939095 132.045364 401.419525 134.060715 227.693039 135.043854 944.951843 147.041519 51.94128 149.02301 846.340637 151.053802 191.902084 152.053192 97.308006 153.070007 541.679932 160.038315 151.268112 165.067703 38.192814 166.063828 109.060646 167.072205 267.250244 168.080719 320.252869 169.064713 43.500191 178.064133 654.977356 180.08078 7288.784668 180.089691 42.989174 180.09581 120.239693 181.051208 47.372765 181.065201 120.107399 181.092117 174.089111 182.058395 115.694435 184.076248 67.185829 190.061905 45.879299 191.073288 39.497837 192.079742 191.90004 194.05925 44.484039 195.063644 59.043457 196.076508 437.123535 206.059479 1142.253296 206.067047 32.458645 207.05748 42.085842 208.010025 14.53723 208.075134 4396.840332 208.086258 45.072411 210.090744 187.244629 210.09549 84.718391 220.075226 60.430939 222.091415 243.698151 222.09697 41.876045 223.064285 63.842434 223.098816 336.231995 223.107239 71.856506 224.070526 604.828735 225.076508 43.575348 226.091095 23.036833 234.055984 417.08197 235.048935 17.400099 235.056061 84.91848 236.070557 9235.53125 236.090973 69.972481 238.027725 21.185509 238.073761 41.00827 238.085892 7275.158203 238.101929 34.872692 239.05661 298.683167 239.079788 94.977699 250.085861 386.218964 250.129105 49.051281 252.058441 21.96184 252.066742 414.558197 254.080811 691.798767 264.065063 4547.498535 264.082367 67.173805 268.096222 2646.210938 269.095154 11.414823 269.108124 51.206001 282.075836 4859.542969 282.093842 61.571121 286.120178 108.203239 314.118652 35.584675 329.106049 70.737892 330.104462 41.296379 330.113037 140.860184 344.128143 632.702209 372.124207 158.726654 390.13385 4326.158203 391.170105 24.338797 END IONS BEGIN IONS TITLE=CCMSLIB00016264965 PEPMASS=309.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=85273-95-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCSc1nc2ccccc2cc1-c1ccccc1 INCHI=InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3 INCHIAUX=HYOLQGVNMQNERE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264965 SCANS=1028 56.048706 40.813766 72.079987 734.549561 177.069672 103.868889 204.078323 453.389496 230.094955 141.337891 249.060104 124.344887 264.0755 156.039017 264.084778 884.776062 END IONS BEGIN IONS TITLE=CCMSLIB00016264966 PEPMASS=424.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-347070 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C18H15BrO4S/c1-24(21,22)15-8-4-13(5-9-15)17(16-10-11-23-18(16)20)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3 INCHIAUX=KOWIZHDULJSRPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264966 SCANS=1029 128.064423 136.631699 141.06752 94.897385 144.056458 88.0 203.085648 103.734314 205.103271 368.887299 219.083237 79.950981 232.087158 428.744843 268.995392 68.995422 282.003601 62.745762 284.020447 310.433594 286.018524 104.953278 327.000519 70.158501 406.997772 675.515076 408.988739 231.325958 END IONS BEGIN IONS TITLE=CCMSLIB00016264967 PEPMASS=428.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-347070 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(=C2CCOC2=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C18H15BrO4S/c1-24(21,22)15-8-4-13(5-9-15)17(16-10-11-23-18(16)20)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3 INCHIAUX=KOWIZHDULJSRPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264967 SCANS=1030 32.681648 11.0 38.03973 11.0 65.497543 11.0 69.068542 95.0 121.09919 92.0 125.057854 99.0 168.410889 11.0 177.665802 11.0 181.87738 11.0 242.106216 92.0 243.685028 28.0 293.134369 99.0 303.923492 11.0 463.721863 11.0 489.503967 11.0 626.293152 11.0 762.586243 11.0 789.60553 11.0 1051.057495 11.0 1089.025879 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264968 PEPMASS=498.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DEXAMETHASONE ISONICOTINATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1 INCHI=InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3 INCHIAUX=BQTXJHAJMDGOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264968 SCANS=1031 21.848457 11.0 43.017609 217.0 43.054699 90.0 57.06979 78.0 63.305046 11.0 71.04866 122.0 77.041245 74.0 77.050896 11.0 78.03479 748.596802 79.053116 83.0 91.053406 110.0 96.043129 88.0 96.084694 103.0 96.08931 117.0 105.069344 321.0 105.079712 83.0 106.028786 2644.0 106.03598 216.0 107.038452 50.0 109.100563 117.0 114.052391 11.0 121.064232 468.0 123.043945 118.0 124.039642 2400.0 125.567223 49.0 129.06897 12.0 133.060547 81.0 133.100418 73.0 137.672577 81.0 141.069336 64.0 147.078781 324.0 147.08197 211.0 155.08992 121.0 159.079926 98.0 161.059052 138.0 170.012085 68.0 171.080704 92.0 173.093628 81.0 187.073166 54.0 187.111847 123.0 190.094864 124.0 190.990234 52.0 206.077911 75.0 207.118622 76.0 210.138046 91.0 211.111343 109.0 213.119705 86.0 213.126968 291.0 216.004623 27.0 218.101013 22.0 221.091736 54.0 224.554474 11.0 225.12439 59.0 226.136475 93.0 227.143982 197.22728 235.11377 38.0 237.127319 555.76886 239.140259 230.0 239.189178 13.0 241.119278 64.0 249.126099 194.035721 250.172653 80.0 251.144913 108.0 253.120071 104.0 253.150055 74.0 253.160049 69.0 255.138077 82.0 261.12851 109.0 277.161224 102.0 279.178253 39.0 281.184143 80.0 286.191742 40.0 287.18631 124.0 291.160431 73.0 293.152374 78.0 301.160736 102.0 309.185883 110.0 319.170166 147.0 346.14444 88.0 346.957275 55.0 382.235535 11.0 406.181763 83.0 460.200256 47.0 461.22171 48.0 468.508972 11.0 475.497101 11.0 479.223724 39.0 479.244354 84.0 527.924744 11.0 536.606506 11.0 593.347778 11.0 616.867493 11.0 705.103638 11.0 722.222046 11.0 783.47168 11.0 784.19281 11.0 797.283264 11.0 823.500671 11.0 907.136963 11.0 928.60614 11.0 950.171509 11.0 980.877258 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264969 PEPMASS=484.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baloxavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C2COCCN12 INCHI=InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2 INCHIAUX=FIDLLEYNNRGVFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264969 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264969 SCANS=1032 80.947769 23.00914 82.945282 22.849436 214.052002 16.806213 214.058304 256.426697 214.071533 10.951495 215.067291 50.060265 236.061661 14.205632 236.066956 130.823044 247.038727 1203.208252 247.045059 14.698212 247.061218 12.249137 248.04628 13.427691 249.033875 26.521269 END IONS BEGIN IONS TITLE=CCMSLIB00016264970 PEPMASS=383.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=utatrectinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1n[nH]c(-n2cnc3c2nc(NC(C)c2ncc(F)cn2)cc3)c1 INCHI=InChI=1S/C18H19FN8O/c1-10(2)28-16-6-15(25-26-16)27-9-22-13-4-5-14(24-18(13)27)23-11(3)17-20-7-12(19)8-21-17/h4-11H,1-3H3,(H,23,24)(H,25,26) INCHIAUX=AYOOGWWGECJQPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264970 SCANS=1033 55.017612 133.24881 66.03508 165.738312 80.03595 175.755417 83.025162 105.565826 93.044609 177.322556 99.035866 200.161972 107.047134 1860.756592 110.034882 957.50354 110.043266 67.350616 118.039551 323.576233 120.056023 180.175781 123.066597 64.82518 125.050552 2722.387695 126.058174 455.75708 134.057861 1391.101929 134.067795 60.44244 135.056412 93.005234 135.065826 3395.330811 136.050888 54.225079 137.048141 58.839661 140.062393 149.721283 144.054733 147.523438 148.06517 123.501732 158.057846 309.113617 160.073822 288.044678 161.071014 113.120255 161.082626 667.940308 161.823364 17.058733 162.064102 172.043137 171.067245 69.288635 172.062195 371.421631 175.071686 90.579636 176.056747 87.666954 187.059479 70.229042 187.072678 174.157074 189.076523 87.007706 189.084091 65.777451 201.065979 247.511276 216.075638 1703.33667 217.070847 120.203323 229.087585 50.46246 243.099503 154.73555 259.110321 1336.688843 260.103973 66.869858 260.124939 25.26697 296.108276 56.509029 297.113922 286.096344 326.10379 154.849854 340.119659 894.206665 341.126831 17971.013672 341.147858 68.190414 341.153961 47.231239 343.091797 17.523981 383.174683 2209.852051 END IONS BEGIN IONS TITLE=CCMSLIB00016264971 PEPMASS=479.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-603 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(-c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc2nc1Cn1cncn1 INCHI=InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3 INCHIAUX=CLQRMSBSMHXMMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264971 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264971 SCANS=1034 163.077377 107.091911 176.070541 18.180691 248.069672 62.174767 250.086578 48.389935 278.073639 49.541939 280.09845 81.817879 290.070038 52.220154 291.08432 71.642845 292.097076 142.336166 293.107574 48.242504 294.106232 75.776436 295.118713 29.403315 302.077484 46.144825 302.085419 27.391191 305.106262 91.088081 306.109589 37.555538 306.117035 75.10833 307.112579 18.882534 307.119385 456.299225 307.140106 25.60281 308.095337 79.655663 318.078613 125.365837 318.116241 47.532799 319.086731 118.628105 321.099152 267.444336 323.118805 59.729595 324.086456 88.823669 333.099274 524.512268 334.070465 80.715332 334.080902 60.073002 334.143463 71.727722 335.083618 61.91909 336.123108 228.443054 338.098846 306.126709 338.138763 866.580994 347.115204 309.044373 347.122681 25.041872 349.095459 481.266144 350.103271 899.890137 350.135132 28.354969 352.078491 98.488136 354.128143 340.110687 354.153503 23.127207 362.10791 73.603745 364.040405 24.791206 364.117737 20575.123047 364.142609 40.034576 364.186584 15.083835 365.137756 99.555565 365.569641 19.268637 365.635712 10.795116 365.684814 37.507637 366.92627 11.3094 367.10556 1202.650635 378.1315 61.772636 379.12442 39.706654 379.129028 72.118774 379.140381 58.326881 381.121765 162.425308 381.137054 44.314339 382.128479 15805.085938 382.14978 84.178299 382.157196 14.247042 383.390991 14.245788 384.434204 26.862888 395.136353 10.571727 395.143036 65.546524 406.140625 53.146175 410.158783 661.044006 411.155914 19.430429 433.151154 3142.366699 479.199432 38.94614 480.196838 31.962687 784.388 13.217069 END IONS BEGIN IONS TITLE=CCMSLIB00016264972 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY 163443 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(COc2ccc(Cc3n[nH]nn3)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C20H22N4O3/c1-3-4-18-15(7-10-17(13(2)25)20(18)26)12-27-16-8-5-14(6-9-16)11-19-21-23-24-22-19/h5-10,26H,3-4,11-12H2,1-2H3,(H,21,22,23,24) INCHIAUX=OKLGLROKXFUYEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264972 SCANS=1035 41.038784 111.003685 43.018253 4260.142578 43.021698 105.25399 43.027912 36.361919 53.039028 112.771858 66.432991 44.368679 77.039764 214.473328 91.053986 834.084106 92.679535 32.468151 93.070038 55.990391 103.054443 210.125061 105.069633 1886.086548 107.048126 366.493683 109.69722 34.104328 115.054543 1090.054565 115.060837 93.596695 116.048668 62.563427 117.069733 1639.470947 119.087601 116.810677 120.057037 56.121494 121.064735 5828.282715 127.052032 73.326012 128.062576 236.276917 130.077118 1187.582031 131.049026 123.756096 132.055878 153.053726 135.080734 180.792786 143.086212 116.791641 144.057434 113.035378 145.053757 62.661205 145.064606 14163.21582 145.076233 337.073486 145.10141 870.572388 146.089401 47.839588 146.255707 15.44191 147.043945 69.79007 147.079224 147.502335 149.059296 395.091064 149.070923 155.989731 149.095734 3384.999023 155.08577 121.254944 158.073074 251.388657 163.075455 9005.223633 163.09256 88.215477 163.865677 14.493032 164.344849 12.875699 173.095856 12231.348633 173.112778 94.509598 174.196747 12.250504 177.090485 428.09613 191.106812 9283.700195 191.116257 108.414421 191.124588 50.22261 191.359406 14.466013 192.188446 26.016138 193.58374 10.828001 END IONS BEGIN IONS TITLE=CCMSLIB00016264973 PEPMASS=494.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162357 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C1CC1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1 INCHI=InChI=1S/C21H21F5N2O3S/c1-11(12-8-16(22)18(17(23)9-12)28-32(3,30)31)27-19(29)15-10-20(15,2)13-4-6-14(7-5-13)21(24,25)26/h4-9,11,15,28H,10H2,1-3H3,(H,27,29) INCHIAUX=YWBAWSMSIKXKGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264973 SCANS=1036 98.059494 155.88472 109.044472 324.740723 141.071213 121.371414 156.061615 16893.261719 156.074707 159.39357 170.076721 94.139801 207.055954 109.814293 224.087204 523.764221 234.039215 10714.077148 234.055328 141.208664 234.069748 67.675018 244.095886 915.409851 477.128723 79.534691 END IONS BEGIN IONS TITLE=CCMSLIB00016264974 PEPMASS=411.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vesatolimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26) INCHIAUX=VFOKSTCIRGDTBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264974 SCANS=1037 63.995987 15.341623 70.065926 260.694305 77.038589 771.24292 79.054398 1609.470703 103.054794 939.372803 105.070007 11554.441406 105.082657 304.32373 105.871964 33.683292 118.067436 204.195816 165.04184 42.717888 174.129272 131.000717 175.136124 437.374847 180.050674 316.057312 234.099167 104.495384 268.117126 129.432373 282.100403 71.215317 284.114868 926.781677 286.12674 215.145538 298.130646 186.465393 340.177338 942.334656 353.171051 62.746674 355.187622 731.444824 411.25061 820.550659 END IONS BEGIN IONS TITLE=CCMSLIB00016264975 PEPMASS=466.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD8055 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CO)cc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3cc2)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3 INCHIAUX=KVLFRAWTRWDEDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264975 SCANS=1038 42.034729 104.053429 69.044792 14.398301 86.059883 132.085693 91.055473 30.305426 95.06266 60.886784 100.076805 48.041759 102.091797 103.957825 239.081955 30.164024 252.111984 39.710529 308.127045 47.702003 309.137878 100.748917 321.137695 47.92812 322.13205 50.225178 336.143494 111.851105 336.151917 25.803699 340.169373 19.062088 350.156616 150.581268 366.153809 71.112915 366.175598 30.281387 367.174988 564.665833 381.194611 38.162563 392.172363 126.920189 393.182159 46.630466 394.185883 41.953094 406.187195 48.012695 408.205475 966.100037 420.194336 63.902416 421.210327 90.662949 422.218994 198.455322 424.197479 353.687622 448.24527 38.439693 450.199341 64.821075 450.214996 1120.502686 466.140198 13.381309 466.215668 66.869347 466.245178 54538.800781 466.270752 539.626648 466.370819 13.488664 466.426056 29.817579 466.844757 53.435112 466.872925 35.9007 466.886505 35.571457 467.126129 39.7612 467.293823 20.61405 467.397583 14.673377 467.446808 13.608905 467.628052 43.561802 467.74054 18.899752 467.931946 26.046947 468.259247 30.784803 468.348267 13.966275 468.471161 38.493416 468.71814 15.445434 468.936493 17.192524 469.088165 18.203833 469.237854 14.185289 470.082001 17.192524 END IONS BEGIN IONS TITLE=CCMSLIB00016264976 PEPMASS=449.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLENTIAZEM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Sc3c(ccc(Cl)c3)N(CCN(C)C)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3 INCHIAUX=GYKFWCDBQAFCLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264976 SCANS=1039 42.034565 87.90995 43.019135 76.915787 44.050312 83.690071 58.065853 1078.492065 70.066368 185.833038 72.081238 3522.10376 77.038261 108.108025 94.044365 19.959688 108.001778 233.297791 109.064247 497.197998 116.049179 63.001316 117.056244 314.6922 121.064644 3303.442871 121.072487 45.38401 121.07843 14.45348 122.071861 114.089752 133.063934 26.252527 135.079254 63.033665 137.059814 2563.485352 138.06575 136.440948 142.883209 13.651301 142.971558 2093.424316 144.901443 14.982226 144.968719 185.287476 148.02272 138.531281 149.059799 223.756958 150.008957 65.833221 152.02626 130.809525 173.030075 33.266228 177.028229 41.99308 181.980301 98.321381 183.997955 5414.408691 184.011414 71.890938 185.994812 456.309692 209.001297 52.815174 211.993256 20636.955078 212.011765 84.753494 213.008011 46.886692 213.134918 19.720783 213.98999 2630.609375 214.008911 76.870964 225.000656 391.289429 255.035553 23.298578 257.046631 135.159668 257.054901 141.41922 270.015411 45.386375 344.0495 1164.970703 346.047272 196.574905 346.066284 594.464478 362.06311 153.352081 389.108063 86.401627 404.056519 72.768433 404.067902 31.035444 404.075562 218.420853 449.126038 33.567356 449.130676 182.638214 END IONS BEGIN IONS TITLE=CCMSLIB00016264977 PEPMASS=476.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Monatepil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21 INCHI=InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33) INCHIAUX=WFNRNNUZFPVBSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264977 SCANS=1040 45.525272 22.74498 71.050644 65.289612 84.081589 39.882759 86.061836 89.619423 112.07608 745.240723 112.080353 35.346565 152.059952 64.26429 153.068054 100.114578 165.071182 138.157104 166.073029 84.409866 167.083176 298.722168 177.069199 181.234894 178.040665 35.992153 178.077713 17138.583984 178.091095 389.682312 178.098373 56.517212 178.108124 65.485741 178.967422 28.145498 178.983383 15.588467 179.098801 27.412525 179.200562 19.534239 179.227554 27.276485 185.042755 31.685652 210.050781 154.316544 211.057404 40202.1875 211.076035 228.657272 211.198593 15.333817 211.481461 21.435066 211.898407 19.992352 211.905426 29.302942 211.931076 11.344784 211.960297 32.115829 212.194931 43.480881 212.266602 20.380026 212.370377 10.586997 212.562851 16.707369 212.634506 10.191984 213.053268 863.32843 247.120285 15.026767 249.140259 990.00238 249.159302 52.346455 476.2229 63.366699 END IONS BEGIN IONS TITLE=CCMSLIB00016264978 PEPMASS=393.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Toreforant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1 INCHI=InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26) INCHIAUX=FCRFVPZAXGJLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264978 SCANS=1041 30.1437 40.412285 42.034962 57.131191 44.050209 223.287628 55.05484 104.324776 58.066261 215.432114 67.055061 122.400452 70.066154 307.771057 82.066078 48.657944 93.068733 76.59481 95.087608 52.761532 96.080635 196.085434 98.096207 64.826523 138.128113 118.99263 138.134155 27.666193 140.142899 603.607727 214.134613 257.176025 239.131256 54.133564 309.215912 53.395195 391.263214 98.210152 393.276855 2327.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016264979 PEPMASS=477.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162357 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C1CC1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1 INCHI=InChI=1S/C21H21F5N2O3S/c1-11(12-8-16(22)18(17(23)9-12)28-32(3,30)31)27-19(29)15-10-20(15,2)13-4-6-14(7-5-13)21(24,25)26/h4-9,11,15,28H,10H2,1-3H3,(H,27,29) INCHIAUX=YWBAWSMSIKXKGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264979 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264979 SCANS=1042 43.020317 172.584961 44.050522 63.727295 78.985359 491.05014 81.033554 105.180504 89.038765 131.613937 98.06102 304.777191 109.044952 2126.466553 116.048523 307.418945 127.03791 213.683838 129.053696 182.254318 129.071243 105.750977 130.046265 107.604736 130.078827 157.337311 135.04834 289.615326 136.056 2698.659424 141.069916 282.714172 155.05278 554.125732 155.927063 86.303055 156.061966 50707.710938 156.078369 223.04599 156.423279 21.805012 156.918762 34.200275 157.698746 24.805012 159.04184 853.931274 170.077103 235.001373 173.060211 97.805016 179.066391 269.859039 181.082657 39.633709 199.072647 496.967133 207.062363 1316.281006 224.08783 1466.02417 227.067413 825.074585 234.039246 20118.183594 234.057114 76.54541 244.094666 1732.129028 475.315308 29.478271 END IONS BEGIN IONS TITLE=CCMSLIB00016264980 PEPMASS=360.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-563 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NCCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)O INCHI=InChI=1S/C15H29N5O5/c16-15(17)19-7-4-2-1-3-5-12(22)20-10-11(21)9-13(23)18-8-6-14(24)25/h11,21H,1-10H2,(H,18,23)(H,20,22)(H,24,25)(H4,16,17,19) INCHIAUX=IFBKFXWWJPFRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264980 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264980 SCANS=1043 55.018379 109.033539 55.056206 110.624947 58.066547 78.222313 67.053963 87.431396 68.013489 208.906097 68.049034 105.216141 69.069412 196.76236 72.042809 90.71534 83.086235 80.584816 84.043724 581.610779 85.028191 47.366302 90.054924 293.366333 96.043282 194.493439 102.055077 339.550781 108.080177 163.07399 110.096176 247.688858 114.055077 792.036743 128.106934 172.633881 138.053162 79.921967 153.101944 227.15184 155.080978 178.757324 156.067017 265.462097 173.0923 275.424957 174.075531 427.044159 191.102661 191.045715 229.164261 208.125488 325.186951 370.921722 360.224579 410.912079 END IONS BEGIN IONS TITLE=CCMSLIB00016264981 PEPMASS=364.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talinolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1 INCHI=InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25) INCHIAUX=MXFWWQICDIZSOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264981 SCANS=1044 39.023773 223.305969 41.038681 411.152649 44.050606 188.874619 51.02224 100.53183 55.054268 3658.688721 56.04969 3761.245605 57.069782 4077.662354 57.079636 66.540955 58.065159 203.540482 65.038589 247.660904 67.052948 65.776039 70.028358 146.051193 74.060303 3419.87793 77.038742 1187.474976 79.056198 123.326355 80.049484 616.931152 82.02829 50.278946 82.06517 134.961731 83.085457 5505.109375 83.908813 22.190731 91.053421 132.743576 92.049713 1480.236816 93.032784 121.507622 93.070053 198.524033 93.9851 50.692116 94.06488 8446.146484 95.049225 196.387039 98.096329 552.968872 100.112274 9873.364258 100.122787 69.633064 103.054253 1434.717163 105.034782 138.243225 105.044884 96.102478 106.065132 317.041931 108.044456 5055.40918 108.080788 160.975372 109.060066 78.511894 110.059586 1730.640869 118.064812 1087.254272 119.046135 86.069099 120.044373 429.555054 120.081261 3843.115967 122.059891 3366.546875 128.048889 449.780182 128.054855 122.340118 130.064758 408.307831 131.048737 563.559998 133.052887 355.469818 134.059921 732.800842 136.060425 209.281433 136.075668 2271.234863 146.059937 1611.369629 147.059738 60.771511 148.039383 370.925415 148.046799 90.026482 148.075821 3501.290283 150.094971 61.403 153.066574 286.404327 153.072708 103.883224 162.055084 228.380554 165.06543 244.897324 165.101715 152.172226 166.086349 138.6689 174.054565 2011.09082 174.060852 68.842911 175.054459 83.559143 179.08223 2369.314209 181.099197 106.281685 183.112701 384.375519 191.081421 4085.26001 208.105774 71.807808 209.091858 7140.202637 226.118988 6573.597168 226.131058 39.295349 235.143585 635.368286 261.159698 2117.717529 265.156311 54.05706 273.159973 410.136414 290.187073 28.618059 291.170837 387.697723 308.197479 7482.685547 309.212311 64.076279 364.260956 280.108551 END IONS BEGIN IONS TITLE=CCMSLIB00016264982 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amineptine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25) INCHIAUX=ONNOFKFOZAJDHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264982 SCANS=1045 65.039078 330.327545 91.05426 10292.725586 91.063011 38.43367 115.044823 130.711319 115.054123 34346.226562 115.065407 288.716461 116.497208 14.980645 128.061661 1198.693359 141.068253 253.557114 142.074356 42.963654 152.061554 425.815308 165.070068 2036.588013 177.070389 403.006317 178.077255 13398.394531 191.084869 804.532166 193.078018 17.741634 193.085709 113.594803 193.100815 57523.359375 193.117493 345.865204 193.504135 33.378136 193.829697 11.474165 193.989426 23.083929 194.045242 15.458008 194.059433 16.485615 194.188248 37.161205 194.732285 16.385836 194.81813 16.340313 194.82486 17.128157 196.650482 13.186458 END IONS BEGIN IONS TITLE=CCMSLIB00016264983 PEPMASS=519.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CPI-1205 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CNC(=O)c2c(C)n(C(C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]c(C)c1 INCHI=InChI=1S/C27H33F3N4O3/c1-16-13-23(37-4)21(25(35)32-16)14-31-26(36)24-18(3)34(22-8-6-5-7-20(22)24)17(2)19-9-11-33(12-10-19)15-27(28,29)30/h5-8,13,17,19H,9-12,14-15H2,1-4H3,(H,31,36)(H,32,35) INCHIAUX=HPODOLXTMDHLLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264983 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264983 SCANS=1046 42.036419 66.472099 53.038937 277.350128 55.054382 1722.563843 67.054207 151.819412 69.033379 231.727341 69.070427 258.871765 83.08564 1207.447266 92.030022 112.550613 94.065102 4486.360352 95.061478 54.062828 95.085114 378.409973 96.080208 99.401268 100.03521 44.923122 107.036064 145.433044 109.02916 226.61615 110.021072 461.477844 111.103485 16.698509 112.036972 5681.23291 112.04995 70.176582 122.059883 4157.814941 124.037621 54.638 124.076958 229.243774 126.052734 5186.773438 126.062469 36.568314 138.05249 4132.258789 138.074249 72.793404 140.070511 3080.511963 140.08252 30.252005 152.026855 32.306328 152.060379 141.010162 152.070572 31523.576172 152.081329 257.349457 152.679169 25.291376 152.820999 27.255178 153.02565 16.576717 153.043579 10.820511 158.059814 4593.085938 158.073517 43.633514 192.09996 246.418015 194.105331 198.399155 194.115005 23539.042969 194.12854 240.370377 325.186462 88.695534 351.156097 105.579781 351.16803 9233.508789 351.185272 124.417374 352.163544 18.505243 352.179504 22.193447 368.192047 77.228371 END IONS BEGIN IONS TITLE=CCMSLIB00016264984 PEPMASS=380.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCT245737 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cnc(Nc2ncc(C(F)(F)F)c(NCC3CNCCO3)c2)cn1 INCHI=InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26) INCHIAUX=YBYYWUUUGCNAHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264984 SCANS=1047 41.026348 252.471893 41.038212 172.11441 43.054592 141.425095 44.049366 310.983459 45.033318 159.818863 54.033703 198.055939 55.054123 41.92123 56.049522 9084.30957 56.054535 174.218414 56.108772 20.361843 58.02993 101.414215 58.065052 460.618805 58.072132 49.365131 68.049126 364.431122 70.065392 1734.807861 72.08123 366.219757 74.059921 1290.657227 76.05645 118.504913 77.01226 151.0625 86.060059 3813.944824 86.069221 123.888344 88.075241 309.58667 94.040123 357.301636 98.040367 78.621773 98.060371 502.01886 100.075478 453.190247 104.024384 631.90741 104.051079 424.049164 110.039566 92.90905 117.045822 168.129486 122.035805 220.550217 129.04422 105.840294 131.03537 179.609253 131.040924 47.307678 131.059769 130.571304 145.053268 61.935787 146.019577 72.542679 156.054947 340.838837 157.038696 103.540184 159.054184 152.870361 173.032135 49.435753 181.050232 415.717773 183.061462 62.769253 199.045532 123.728989 199.070221 69.789246 200.082397 143.230911 201.0569 479.407318 211.062744 58.073982 219.04538 37.608482 226.04924 65.368958 235.070007 117.199074 249.089691 341.738495 251.067902 927.422546 251.103821 346.902588 255.078445 9973.525391 261.068115 119.232445 263.087738 64.820747 263.09671 167.220444 263.105652 529.195557 265.084534 378.286499 266.064423 378.229858 267.079559 505.218781 267.087585 41.770405 273.064667 88.336784 273.071533 467.744965 275.062195 38.499847 275.084961 4296.881348 275.103882 56.187595 277.071564 55.322502 277.082886 853.170532 277.106506 103.901672 278.093018 80.244186 279.096954 393.932159 281.074402 288.954803 291.102203 261.997589 293.078491 386.920044 293.113617 174.258911 299.085419 191.354599 303.116241 426.224304 307.093109 146.911331 319.092896 171.245499 320.114624 94.198929 320.125458 8229.96875 340.132172 2027.166138 360.137543 1326.183228 380.145691 846.299438 380.16983 44.810562 END IONS BEGIN IONS TITLE=CCMSLIB00016264985 PEPMASS=410.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GKY4FLZ8DM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1 INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26) INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264985 SCANS=1048 44.97929 68.582291 55.01841 212.148087 71.990189 1220.108032 77.037224 30.144094 89.006561 87.118553 91.054092 48.049782 99.002312 27.140785 103.054329 304.515137 103.060127 84.410805 104.049568 110.447212 108.057213 68.027069 109.064583 75.38707 116.048447 126.841591 117.057594 398.380127 121.009796 139.373535 130.053894 32.736431 130.065125 11795.216797 130.071609 10.736496 130.077957 236.16864 131.061508 59.402657 131.09024 114.863602 134.057892 39.317196 135.025314 159.904083 148.019272 224.395721 149.034378 74.982536 156.067429 180.067947 157.075638 665.026672 159.091125 228.642731 159.109177 18.197124 162.037338 663.963867 162.052307 48.733589 162.090164 39.668858 174.024979 333.993378 176.069153 74.53154 188.039566 27.415842 189.048096 11433.095703 189.074844 78.648201 189.895096 27.497673 190.322113 34.802517 191.04509 155.089142 204.098068 39.810501 204.106018 58.081135 207.058762 14437.15918 207.075012 14.48605 207.08049 13.30582 208.049347 36.475807 209.049698 19.313581 209.069366 48.030788 217.077774 84.177597 END IONS BEGIN IONS TITLE=CCMSLIB00016264986 PEPMASS=432.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GKY4FLZ8DM [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1 INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26) INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264986 SCANS=1049 212.035919 57.008541 226.085968 73.048637 228.03212 191.201736 229.040039 804.229309 END IONS BEGIN IONS TITLE=CCMSLIB00016264988 PEPMASS=448.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doravirine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264988 SCANS=1051 21.361473 11.0 245.971558 11.0 1256.630981 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016264989 PEPMASS=410.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lifibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3 INCHIAUX=QDGIAPPCJRFVEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264989 SCANS=1052 42.034275 154.396957 43.042225 57.121273 44.049694 1229.242188 56.049503 364.345337 57.057312 1055.910156 57.06617 64.43145 59.072639 340.40979 70.065331 1701.700073 84.080933 1320.924072 98.096481 32856.507812 98.103249 242.463852 98.108421 197.657074 98.38279 23.073153 98.537628 12.638508 98.693039 18.266489 99.222687 10.930843 100.077148 56.434914 114.092628 487.91684 116.10569 245.99913 144.102234 237.321243 172.097839 490.149963 172.110077 73.802727 282.088623 109.768959 283.093994 115.497841 283.100311 84.461929 410.092285 1382.64856 411.0849 81.234482 412.09137 441.942902 END IONS BEGIN IONS TITLE=CCMSLIB00016264990 PEPMASS=427.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=897644-83-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1 INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29) INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264990 SCANS=1053 56.048435 128.804626 64.018974 376.957062 66.033951 2336.272461 75.02243 335.263947 81.042976 118.696175 91.029396 518.771118 93.044678 1692.1427 94.028641 370.853241 95.029495 1872.558105 96.055046 1825.52771 107.031448 154.622803 112.054573 450.170044 113.03907 323.373993 118.039627 2920.813232 118.048935 194.444473 119.048355 3723.836182 121.04007 6446.382812 123.036285 641.648743 133.044617 2842.586182 137.051453 351.354065 138.032898 117.645943 140.050018 718.602112 143.005737 7967.039062 144.043488 182.526428 145.00119 984.683228 146.03479 14807.915039 146.048691 91.914688 158.038391 160.842911 160.05542 3479.561279 161.050507 241.195404 162.033554 86.784683 167.060043 685.854309 170.039551 2126.343506 184.293411 43.265541 185.049362 164.949768 186.058716 597.533569 187.066223 9127.888672 187.082779 76.318184 188.058121 115.212112 203.060394 90.44577 214.077469 48573.355469 214.096222 356.620453 214.90387 28.1252 215.293564 41.053429 230.071136 472.713776 239.072937 3382.625977 240.057709 241.398743 257.082794 599.651611 258.068726 277.659485 END IONS BEGIN IONS TITLE=CCMSLIB00016264991 PEPMASS=443.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Debio 0932 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2 INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25) INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264991 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264991 SCANS=1054 43.062908 812.314514 44.057533 1935.955566 71.08886 1506.95752 71.096611 80.787575 107.074051 153.134415 114.128403 3199.87793 122.036865 223.253662 135.044937 156.689941 136.074936 512.967041 150.054886 227.196533 164.070496 7874.33252 165.078415 26677.525391 165.093246 200.624496 167.038345 289.199738 181.020325 354.395844 193.054092 375.955383 193.059906 106.81118 196.043091 270.032318 205.054489 86.818634 300.090424 94.289185 330.102753 14655.09668 330.124756 89.354134 443.222778 3443.258301 443.308868 34.084969 END IONS BEGIN IONS TITLE=CCMSLIB00016264992 PEPMASS=315.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=128104-27-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3 INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264992 SCANS=1055 42.042377 496.250183 43.026405 231.421799 51.029541 98.946419 68.04155 172.290329 69.048332 38066.898438 69.057983 372.169098 69.202942 34.015381 69.289726 89.669884 69.294952 42.114735 69.48172 15.807773 69.591698 43.419189 69.771606 13.044382 75.025894 219.04866 77.04155 3608.832031 77.047409 71.847534 77.05246 163.041763 81.047592 221.690948 95.030975 2120.332031 95.051003 176.517212 95.061508 1370.293823 97.045982 397.671875 101.039101 70.789589 102.048515 342.785553 103.055779 22190.833984 103.069328 203.924255 105.069992 61.727844 109.045845 742.264099 113.040581 337.700378 121.046425 431.089081 123.024277 3945.772461 123.03511 579.350769 123.060829 21810.425781 123.075378 185.627213 124.243286 37.778664 134.046188 86.474663 151.055542 5640.98877 247.089722 83.624901 END IONS BEGIN IONS TITLE=CCMSLIB00016264993 PEPMASS=419.923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Broxaldine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1 INCHI=InChI=1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3 INCHIAUX=IJTPLVAAROHGGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264993 SCANS=1056 77.04155 4566.157715 105.034698 14401.509766 105.047661 210.201202 105.825455 37.619087 203.186966 10.519346 1010.498291 10.519346 END IONS BEGIN IONS TITLE=CCMSLIB00016264994 PEPMASS=464.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pelitrexol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28) INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264994 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264994 SCANS=1057 85.014076 98.090721 91.056801 57.414455 97.011787 48.468525 105.073296 107.28714 111.027229 896.378357 125.043297 567.323364 127.038467 47.02422 127.061485 73.739395 135.055161 160.721161 139.06192 576.628906 151.058792 60.93972 155.001785 19.912428 163.058594 591.27179 165.079193 150.062164 176.068924 73.820976 177.077194 2940.981689 177.088943 54.207718 177.847321 13.01485 190.085358 58.273212 191.092392 245.952286 195.033173 67.937195 213.074448 55.907963 255.125336 555.02002 267.031952 13.168925 289.111572 5272.42627 289.133972 44.400406 291.127289 307.327057 316.120422 66.702072 317.1073 6220.210449 319.105377 145.435638 335.108429 50.250889 335.119263 665.096924 418.151917 237.16214 464.158661 518.370789 END IONS BEGIN IONS TITLE=CCMSLIB00016264995 PEPMASS=369.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carmoterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1 INCHI=InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26) INCHIAUX=IHOXNOQMRZISPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264995 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264995 SCANS=1058 36.010536 60.160633 39.031746 170.614883 41.047203 558.87207 55.023773 198.231201 65.042053 400.654388 77.041176 1742.026855 79.056549 333.253174 80.784973 49.660088 91.055969 16942.070312 91.068336 24.293707 91.943092 26.592833 93.071732 3096.401367 94.043495 618.807312 105.071274 145.842545 106.041832 231.426575 107.049583 247.343704 108.059166 1010.777466 109.065704 3106.543213 115.054291 1008.035889 117.070808 1399.161255 119.049828 825.532288 119.061317 486.503204 119.086754 164.546875 120.064392 141.391541 120.669495 41.080421 121.048225 72.181969 121.06543 110236.226562 121.078819 1016.600891 121.151924 60.596062 121.384262 79.66526 121.390488 46.05077 121.691269 27.620657 121.715111 42.339062 121.734352 92.163582 121.785149 24.827875 121.871513 53.989182 121.906502 32.699905 122.00016 22.481535 122.027519 69.051643 122.103004 24.535013 122.24102 53.869434 122.257301 48.330723 122.30249 41.435326 122.582695 18.887405 122.652191 21.126444 122.67907 10.671322 125.058411 85.771965 129.07196 64.884811 130.063019 113.484222 132.044418 294.92865 133.06572 222.178329 134.072693 1890.777222 142.063431 102.883926 149.09613 39400.542969 149.110825 55.651752 149.12851 10.470281 158.059067 456.055267 162.055206 83.140068 164.106598 395.235413 176.108582 103.343391 188.070465 877.273254 191.058075 29.629772 203.080978 1685.617432 351.167755 562.001526 END IONS BEGIN IONS TITLE=CCMSLIB00016264996 PEPMASS=453.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RPR 200765A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1 INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28) INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264996 SCANS=1059 37.01746 55.072632 39.032108 298.074036 39.034657 60.644485 41.047409 559.461304 41.051472 56.802406 42.042767 391.169342 43.062859 886.602539 44.058353 212.550949 45.041603 326.440277 53.045078 325.441376 55.060127 876.055786 55.064754 75.52903 56.054939 106.320221 58.070183 50.614761 68.546516 65.863823 69.037331 8204.37207 69.044479 87.123314 70.00489 17.654398 70.018311 35.308796 70.032242 14997.770508 70.041931 398.531525 70.069206 494.910431 70.49572 33.302162 70.665367 10.408818 70.797699 16.423969 71.052849 2120.685547 72.047081 121.357651 72.084167 46.638676 73.068062 2892.041016 73.205803 45.11628 81.03643 318.19812 83.051445 211.116028 84.046654 65.82988 86.062134 2804.828857 86.071007 59.264088 88.077957 3371.775879 99.045456 3000.77002 99.052017 137.669708 100.07708 2340.950439 114.055496 14763.006836 114.093895 45.801834 114.365822 12.240788 115.05262 82.957993 116.071907 407.885498 119.060722 361.16098 120.065384 50.370743 128.106735 129.789627 129.110901 76.976089 140.107635 218.75885 156.101379 912.199768 158.117691 235.838654 168.10173 99.603012 182.876831 50.899158 185.703064 19.805601 185.879333 34.278702 186.018951 66.737885 186.041031 24.141172 186.081299 24.226416 186.112686 97047.789062 186.12941 1222.203735 186.146011 21.910416 186.508606 48.655052 186.51622 75.839668 186.906662 35.878033 186.926804 26.030462 187.037506 31.086924 187.080978 35.747585 187.09256 17.21438 187.105133 118.825829 187.142929 56.029644 187.197037 15.885235 187.320694 11.274279 187.360001 29.597855 187.372894 56.344704 187.470856 18.83942 187.506332 23.081884 187.664185 29.990297 187.709625 26.566656 187.728195 33.975925 188.008453 12.237472 188.176498 14.754709 188.341965 13.416557 252.093063 178.435638 268.087067 1556.023438 268.097717 38.544903 269.776642 20.464462 307.136688 68.155548 337.146301 854.738281 366.123566 53.573292 453.19458 1482.009033 453.223511 26.794546 END IONS BEGIN IONS TITLE=CCMSLIB00016264998 PEPMASS=422.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linsitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1 INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28) INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264998 SCANS=1061 77.04171 87.939682 79.057098 122.185509 94.067474 33.132004 95.0783 25.399435 128.049484 65.276123 174.099808 28.132473 199.097366 29.424204 294.101532 29.729626 309.113464 32.475983 309.137207 68.600395 310.120972 320.95285 325.135101 54.9328 348.126648 38.449993 349.148499 48.971355 360.148651 68.320755 362.134644 55.02298 362.14502 141.269501 362.165283 198.180252 364.156158 1197.556274 364.178772 22.642588 372.139191 144.987076 375.161072 154.533188 377.176514 45.726143 387.160248 855.52594 388.157959 163.363815 403.176971 44.724674 404.186859 4092.519531 422.198608 1003.946533 END IONS BEGIN IONS TITLE=CCMSLIB00016264999 PEPMASS=384.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pantoprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016264999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016264999 SCANS=1062 53.044899 269.349365 67.046318 104.978439 67.059189 111.415977 78.036423 191.594803 92.051117 1798.8125 93.058945 2273.389893 106.065903 868.082947 107.035034 121.523773 107.074066 5180.500977 108.044708 392.933411 110.007713 96.0 110.060753 2070.195312 111.015373 81.157265 118.053429 123.006348 121.052155 507.472382 121.064636 92.150917 122.060799 2720.172607 125.049545 224.754578 136.039413 5757.064453 138.033524 43.745716 138.055038 48503.265625 138.069855 264.868225 138.145248 26.756496 139.009201 1198.622559 152.070114 2794.716553 154.045013 81.643829 156.070663 100.902985 167.003204 737.929565 168.065155 438.269501 182.026398 691.593445 185.014297 200.519348 185.05072 413.10202 200.027985 87.344727 200.037521 7384.426758 200.052002 119.398849 202.03273 219.57132 215.008789 108.027908 293.071655 95.405197 366.073456 151.07988 546.248718 16.702599 END IONS BEGIN IONS TITLE=CCMSLIB00016265000 PEPMASS=428.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Befiperide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc(C(=O)N(C)CCN2CCN(c3c4occc4ccc3)CC2)cc1 INCHI=InChI=1S/C25H31N3O2/c1-19(2)20-7-9-22(10-8-20)25(29)26(3)12-13-27-14-16-28(17-15-27)23-6-4-5-21-11-18-30-24(21)23/h4-11,18-19H,12-17H2,1-3H3 INCHIAUX=XZHMFCUWVDUYBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265000 SCANS=1063 29.457956 11.0 128.845139 11.0 159.296494 11.0 183.62262 11.0 237.923615 11.0 267.553986 11.0 406.797302 11.0 415.40802 11.0 429.241241 44.0 464.879852 11.0 470.722656 11.0 632.374268 11.0 887.69519 11.0 938.281189 11.0 944.468872 20.0 992.148438 11.0 1012.936401 11.0 1053.282349 11.0 1138.669922 20.0 1186.483032 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265001 PEPMASS=406.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Befiperide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc(C(=O)N(C)CCN2CCN(c3c4occc4ccc3)CC2)cc1 INCHI=InChI=1S/C25H31N3O2/c1-19(2)20-7-9-22(10-8-20)25(29)26(3)12-13-27-14-16-28(17-15-27)23-6-4-5-21-11-18-30-24(21)23/h4-11,18-19H,12-17H2,1-3H3 INCHIAUX=XZHMFCUWVDUYBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265001 SCANS=1064 37.963615 26.362959 56.056236 97.18631 58.070183 26.103918 70.069687 57.241798 77.041237 120.39592 77.941666 10.61648 78.049011 63.5401 79.057396 224.631897 79.661064 12.889317 84.08316 316.065063 91.055824 2802.736084 91.062622 45.057507 93.071167 135.850479 103.054268 167.784668 104.062943 163.850586 117.07093 537.832031 119.086243 1493.105957 119.094322 84.167824 132.057281 464.459106 132.066833 57.651104 137.097137 189.761932 144.043152 192.394043 146.999237 35.141209 147.049179 22.095238 147.066315 14.559999 147.080353 17868.259766 147.092499 732.575867 147.10022 16.928957 147.434906 19.66143 147.68129 11.222127 148.087234 11.716665 148.254837 14.354187 148.826996 15.222119 161.084427 290.470276 172.073669 32.516384 173.077637 40.385262 188.10704 1529.35791 188.116348 26.828089 188.126053 13.405848 189.098145 46.837288 189.114471 3770.794434 189.133392 56.264236 189.399048 27.111305 189.662827 12.889317 199.084625 50.053059 203.858887 17.580477 204.022583 17.837494 204.072479 18.904375 204.127533 58.587387 204.138412 60808.816406 204.155579 553.888 204.279694 28.884871 204.551971 14.847219 204.559631 34.281803 204.603607 21.804413 204.862396 12.046369 204.918076 10.275905 204.976685 13.750588 205.062897 14.060729 205.095901 14.700596 205.128647 32.062603 205.277512 13.735126 205.346375 18.488817 205.557999 10.856147 205.591782 11.635114 205.65303 16.3971 205.836792 11.998809 206.137878 72.597046 206.20871 33.685726 229.133591 320.148376 229.139481 15.593653 406.249817 48.094879 407.258118 80.759026 END IONS BEGIN IONS TITLE=CCMSLIB00016265002 PEPMASS=588.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinaciguat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265002 SCANS=1065 123.041389 50.108147 157.027649 217.006531 258.111694 172.096085 286.106354 54.345467 337.157776 48.468025 453.223511 12.206836 466.73877 15.071465 488.218323 56.983467 588.277222 136.534637 589.255615 40.287502 END IONS BEGIN IONS TITLE=CCMSLIB00016265003 PEPMASS=566.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinaciguat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41) INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265003 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265003 SCANS=1066 55.060158 410.582062 77.0411 160.503983 79.057167 759.276855 84.083099 1286.15332 87.03093 98.207642 90.396942 95.503975 91.007668 26.651285 91.038445 153.25293 91.056122 239420.046875 91.061615 102.907715 91.067566 7828.438965 91.179031 58.385971 91.326248 105.04879 91.332924 756.860657 91.338905 688.206726 91.344902 31.884645 91.446915 34.639751 91.570869 17.394855 91.584328 68.432114 91.649544 44.651287 91.659592 62.256432 91.665848 34.965393 91.733757 17.953857 91.771927 63.314106 91.780273 30.230709 91.790001 40.489788 91.79612 46.394855 91.816994 32.210289 91.846748 53.870461 91.960007 35.953857 91.98661 43.141075 92.004181 78.553703 92.009781 88.567886 92.036324 88.881996 92.12925 10.674357 92.195084 54.348713 92.249016 16.720499 92.32885 32.628216 92.463219 46.489788 92.683304 20.732035 92.805824 38.778175 95.087578 96.593605 95.139122 19.953857 98.062073 104.873108 101.060997 2161.141846 101.581436 76.734688 103.055176 200.771942 105.071289 815.504883 107.049995 2127.047852 107.059944 130.780823 112.076576 597.896179 115.055473 180.086044 117.070763 4291.718262 119.049919 263.659241 119.077515 88.08075 119.085983 187.585663 121.064987 3291.391113 130.086487 130.519089 133.065338 1876.486328 135.04393 15422.508789 135.055069 232.08168 135.064713 82.789711 135.079971 487.019501 135.850708 39.628216 136.083908 163.82962 148.076248 91.930786 153.069672 231.960098 164.070618 1055.981567 166.076508 288.007965 167.086868 506.391022 178.086578 271.443634 180.09317 238.066559 195.116867 82287.648438 195.134155 614.13031 195.523315 85.630867 195.533386 93.746223 195.995148 26.847389 196.047928 31.884645 196.262756 33.0 197.144592 10.337178 207.117401 645.536377 211.111374 114.893532 221.134079 303.760406 235.119492 310.670776 250.10733 1007.546082 252.124023 1141.397705 264.122772 15431.244141 266.329956 28.720499 271.11615 95.478256 310.145477 74.293686 315.173981 188.850037 370.165314 6056.939941 466.239899 45.138424 566.291016 4177.296875 566.338501 67.165642 END IONS BEGIN IONS TITLE=CCMSLIB00016265004 PEPMASS=537.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Edonentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1 INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31) INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265004 SCANS=1067 39.032837 179.288971 41.048367 240.39624 42.042732 256.030823 43.026134 668.957031 43.037392 238.497086 43.061718 119.058701 44.057896 330.812164 53.044518 53.343788 54.039673 141.996948 55.023975 60.807682 56.055088 321.804352 57.075314 2965.317139 58.069981 235.458115 68.053322 232.613068 69.037453 400.911774 69.048622 167.497269 70.068596 702.861938 71.05246 279.399078 71.08886 868.450317 72.047356 68.110565 83.062927 1020.060913 84.04528 119.149513 86.062119 409.799042 95.088364 84.38636 96.045265 638.668396 98.06176 1420.601929 99.08194 587.874512 107.087044 26.951437 111.055969 979.082397 111.063698 49.614223 112.048813 30.457788 112.114746 63.862747 113.071831 6816.923828 114.068916 36.605709 125.071342 7289.966797 139.049927 314.92569 153.066895 72.945923 154.068405 23.60981 165.070145 172.070221 175.016815 3142.80835 175.026443 52.820812 175.036499 61.378582 177.011124 50.483589 177.069489 147.357483 178.077576 634.717773 192.084259 57.331867 193.065384 784.412476 193.08223 69.776688 203.0728 63.336208 204.081726 548.86792 218.083069 51.358673 220.074326 119.68573 232.075211 5398.466797 233.071396 165.287933 233.082977 19908.814453 233.097137 248.491928 233.275406 35.042912 233.314133 21.419891 234.099121 38.626835 234.105194 50.565186 237.098831 17.199406 246.077499 42.150864 247.085159 292.076172 247.092224 20.275515 248.068512 196.518814 249.103821 155.310791 250.095108 98.065369 251.039337 265.517792 258.079987 58.797588 259.085175 70.448631 260.082947 159.225311 263.117798 60.396935 268.041229 582.904907 268.059906 18.51903 277.039764 125.561111 280.043457 112.155937 283.065979 65.048576 284.037262 5130.757812 284.054291 74.389061 285.103241 38.920795 286.02121 32.780128 286.111694 113.669609 287.11734 96.143272 296.039581 273.6539 298.05188 755.147949 300.112549 157.99556 301.118591 235.803543 311.047577 137.6073 312.059052 61.82093 312.087891 18.635887 313.064667 313.52182 315.115082 33.79755 315.134949 37.267693 317.131775 225.099884 327.079376 11130.558594 327.093109 87.952881 327.10199 110.900375 329.090942 66.717598 331.070129 23.675085 337.064087 731.601562 339.058197 57.823074 342.12442 1953.638062 342.145172 55.458981 343.14682 27.479237 345.146942 59.988235 363.078308 43.47628 379.074402 58.332703 381.087799 90.713181 382.093414 137.663879 408.063995 67.723061 408.100922 29306.712891 408.125092 128.079193 409.341797 16.444162 409.411713 18.531979 409.720032 32.112137 409.847198 58.464108 410.030273 14.048359 410.206757 28.946314 410.391113 26.787626 426.108002 82.746193 439.143433 13523.875 439.230316 20.087154 440.176117 65.257683 440.634674 18.386271 441.086609 15.162535 END IONS BEGIN IONS TITLE=CCMSLIB00016265005 PEPMASS=559.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Edonentan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1 INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31) INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265005 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265005 SCANS=1068 257.082794 451.389893 263.118652 368.810699 285.100433 2738.534668 328.118561 963.265381 366.122986 376.711578 369.157959 1422.70874 430.082794 389.670288 449.149628 810.945862 461.125031 641.839355 495.238953 199.567444 559.198608 13702.514648 560.073914 39.170952 END IONS BEGIN IONS TITLE=CCMSLIB00016265006 PEPMASS=354.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denotivir [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23) INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265006 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265006 SCANS=1069 73.848648 11.0 87.045578 85.0 93.829353 11.0 97.065132 22.0 125.112778 115.0 151.651718 11.0 165.266495 11.0 172.054291 11.0 207.490051 11.0 393.813416 11.0 468.816315 11.0 496.80835 11.0 504.963196 11.0 520.554321 11.0 589.003845 11.0 741.489746 11.0 909.61731 11.0 1052.242676 11.0 1098.244263 11.0 1111.798828 11.0 1188.258301 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265007 PEPMASS=372.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denotivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23) INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265007 SCANS=1070 41.568729 152.0 42.04245 237.0 51.028652 308.0 53.009041 319.0 56.985184 125.0 57.987644 111.0 66.313271 147.0 66.95549 106.0 68.016624 184.0 72.707344 111.0 72.99955 131.0 75.026169 4076.0 77.041473 10601.0 84.975967 218.0 87.001633 92.0 88.0271 100.0 88.824562 95.0 89.042274 123.0 91.057114 124.0 93.035172 710.0 94.205482 131.0 95.051018 370.0 95.537834 103.0 99.000999 483.0 100.996239 146.0 102.047852 138.0 102.537079 157.0 102.743919 110.0 104.050079 1046.0 105.034317 232.0 108.001823 539.900024 109.011627 3267.0 110.990005 118.0 111.000099 35948.0 111.01342 387.0 112.997238 4528.212402 115.041992 112.0 115.444946 127.0 120.000389 120.0 121.011368 430.0 121.016823 115.0 121.028915 150.0 121.039284 92.0 122.999657 216.0 124.085457 93.0 126.011688 337.0 128.050293 220.0 129.010559 4388.044922 129.041306 107.0 131.008102 277.0 133.008835 115.0 134.005112 143.0 134.014542 241.0 134.019577 456.0 134.578415 103.0 136.022491 230.0 137.71019 119.0 138.010895 614.0 138.949646 168.0 139.006332 12150.0 140.001953 255.0 141.003006 1408.923706 142.97171 3481.029053 144.969055 659.992554 147.011581 226.0 150.011688 162.0 151.006775 208.0 151.054337 1402.0 152.007797 128.0 153.002792 193.0 154.972733 250.0 166.006622 239.0 166.125717 111.0 167.073761 175.0 170.04538 148.0 173.030106 113.0 175.000412 166.0 176.007462 155.0 177.021576 95.0 177.057037 492.0 178.064209 1754.0 179.001541 891.0 179.063904 247.0 181.984344 273.0 192.842377 118.0 194.083191 92.0 196.076172 200.0 201.048294 200.0 201.051422 202.0 209.572098 127.0 211.042328 220.0 214.031525 133.0 214.042007 65068.65625 214.059204 384.0 215.016403 122.0 216.038666 9380.472656 216.06987 213.0 229.055939 221.0 231.050171 117.0 246.013351 667.96698 248.005295 216.0 251.008804 95.0 273.547333 103.0 311.039978 98.0 312.998627 119.0 313.020294 23189.0 313.041962 120.0 337.016602 174.0 343.427551 93.0 344.919373 151.0 354.033325 253.0 354.046539 12408.0 354.063019 260.0 354.165863 106.0 354.946594 105.0 559.298279 121.0 661.999634 110.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265008 PEPMASS=282.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OFORNINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccc1Nc1ccncc1)N1CCCCC1 INCHI=InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19) INCHIAUX=YMODINPJYNHPTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265008 SCANS=1071 50.015854 113.66037 51.022766 182.495224 52.017658 108.919792 52.031696 362.79718 65.03846 77.028351 66.034103 220.5896 69.070717 93.53302 77.038918 1818.613281 78.033447 976.693787 79.041962 26152.517578 79.052094 134.096466 79.475746 44.929237 79.707779 30.787716 79.803719 45.599056 86.096558 1099.489258 89.037521 176.226349 91.054665 87.806618 101.039467 78.108452 104.049995 122.740578 105.044479 243.363144 114.959686 53.801891 115.054459 18904.875 115.065796 180.330078 115.61647 40.537743 116.049934 2444.935791 117.052101 280.336731 121.039703 1880.692261 128.04924 1927.969849 128.062744 197.72168 129.043976 286.150848 130.029221 541.736206 140.048752 1126.503418 142.065063 8864.029297 143.059875 147.575424 144.044724 669.302368 145.038132 122.009453 152.049728 552.617981 162.052429 88.820679 167.059555 914.686462 168.067703 8396.260742 168.926941 48.358532 169.025894 19.669817 169.063812 248.46048 169.075729 18375.681641 169.087021 95.386772 169.106628 91.735855 169.345535 18.872652 169.764908 28.877377 170.037048 18.136799 170.059311 1238.737549 179.060287 511.662079 195.055161 345.834961 196.062759 2128.500488 196.984192 58.136799 197.009903 127.716957 197.023895 39.136799 197.041672 124.957588 197.070816 172645.921875 197.087799 5552.489258 197.189026 51.183937 197.283096 36.150974 197.346924 51.160423 197.363541 31.547194 197.478271 402.18866 197.486801 479.051849 197.798309 11.466982 197.909958 42.665092 197.997131 35.537743 198.038879 33.226238 198.047409 68.325455 198.190552 82.465416 198.391037 24.476431 198.470398 40.547192 198.919968 11.599055 199.910339 17.797165 282.160004 1825.460449 END IONS BEGIN IONS TITLE=CCMSLIB00016265009 PEPMASS=349.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ROXATIDINE ACETATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23) INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265009 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265009 SCANS=1072 41.039486 114.719574 43.018196 981.824219 55.053452 96.096321 56.049988 2665.574463 58.065132 2080.200928 77.037766 805.359131 79.018639 64.271965 79.054108 1099.782104 84.080902 3060.126953 86.023697 1897.045166 88.039612 1019.96582 91.053879 2309.762207 101.023796 1437.189453 105.06926 336.020721 107.04924 20708.064453 107.062172 115.747849 109.064987 96.011353 114.055138 8038.758301 116.056961 82.660065 116.070786 10491.701172 116.08709 137.145966 119.085602 3342.456787 132.057159 97.079323 147.080582 5116.15332 147.095825 146.628891 149.092972 77.467422 158.08139 3502.916504 164.106812 1182.458496 192.138855 504.481323 222.112289 14877.608398 222.358627 22.645889 307.206177 177.495834 349.212524 8147.859863 END IONS BEGIN IONS TITLE=CCMSLIB00016265010 PEPMASS=403.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pritelivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265010 SCANS=1073 54.034695 315.751099 74.006348 290.605255 86.007111 228.247284 127.032501 612.337158 128.039902 941.744324 141.069946 336.435791 167.072189 3597.628174 168.080399 4834.246582 196.005844 14.052425 196.034851 22.872078 196.060379 130.079559 196.075089 39553.75 196.090683 215.145996 196.481934 53.042957 196.93045 16.082487 198.384933 25.587486 208.019577 692.648071 221.107147 100.424591 281.075256 149.14505 322.10022 148.988861 END IONS BEGIN IONS TITLE=CCMSLIB00016265011 PEPMASS=551.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=334998-36-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3cc4c(cc3)OCO4)C2)c1 INCHI=InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3 INCHIAUX=WPHXYKUPFJRJDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265011 SCANS=1074 51.023483 105.561058 68.049873 178.411179 77.039001 547.527039 79.054611 366.84024 80.049538 56.667645 80.064255 25.766823 87.09201 367.208496 91.055679 69.442879 94.024788 23.644171 99.080338 182.96376 100.084061 15.916914 105.033791 382.836609 107.049232 81.321358 113.07045 224.944763 121.06469 1506.195923 134.910843 11.054935 135.008636 20.804495 135.014282 16.910128 135.033295 38.217468 135.043945 41174.875 135.057968 425.298126 135.18927 15.213417 135.381851 16.106785 135.722244 13.764264 136.067245 15.643592 136.213852 12.975959 136.377029 20.171394 136.779007 12.391686 137.203339 11.408014 148.077225 37.211586 162.088791 47.836456 176.107895 68.415611 180.11171 147.980301 188.106537 88.786186 202.085724 3131.608643 203.117905 271.370087 205.134033 198.086166 206.137024 32.746227 214.085724 160.388641 215.091919 79.614342 222.131775 38.399475 231.113159 75.43235 236.155045 40.373508 236.164581 2002.296631 236.184341 16.255701 238.144577 10.743189 255.100647 66.432877 300.172058 325.310974 300.18988 32.014267 301.193207 140.871506 302.195496 75.001938 303.206329 377.085693 304.217072 42.522488 317.197479 118.172401 318.199829 38.611919 329.185791 22.9834 331.20285 64.103409 339.170319 99.23777 415.268433 128.541855 437.242676 99.95224 437.269928 25.668785 438.249176 50.971073 453.23703 19.334789 453.246704 93.920433 454.253418 67.598511 551.323486 1932.495605 552.366455 41.190399 553.33429 54.562492 553.349365 14.131872 END IONS BEGIN IONS TITLE=CCMSLIB00016265012 PEPMASS=289.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Milverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1 INCHI=InChI=1S/C20H20N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-12,14-15,20H,13,16H2,(H,21,22) INCHIAUX=KMZHYAUKFHLFNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265012 SCANS=1075 25.834671 60.007141 41.369366 27.870243 44.050827 108.404091 52.031887 77.735367 54.033878 56.976124 62.662445 23.912392 65.037994 212.372192 67.04174 8102.168945 67.050644 32.632816 67.104683 12.36344 68.050133 69.384163 78.034348 437.469696 78.775894 12.867819 79.041603 2704.052979 89.733238 27.019499 91.054108 3803.588135 93.044807 307.159912 94.052643 28524.376953 94.065285 450.078369 94.310143 30.104591 94.334038 29.315958 94.33963 20.086916 94.640648 18.000355 94.906471 12.264832 95.022247 18.460785 95.042953 38.658489 95.048935 193.696976 95.059975 3774.781494 95.070412 118.827469 107.0597 725.819763 109.043869 12.422019 115.054245 876.82605 117.069496 397.920441 119.061531 41.920956 121.07605 14937.772461 121.087509 64.430717 122.077011 129.531433 122.916176 21.974363 152.061798 945.280212 152.07048 127.469902 152.084641 85.411278 165.069702 524.289734 166.077438 108.155975 167.084839 1124.892944 289.169983 19152.056641 289.185547 40.009518 289.191742 120.121872 290.19516 11.375671 290.328064 11.172174 290.907471 17.198662 291.178619 23.68107 END IONS BEGIN IONS TITLE=CCMSLIB00016265013 PEPMASS=288.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Plasmocid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCNc1c2ncccc2cc(OC)c1 INCHI=InChI=1S/C17H25N3O/c1-4-20(5-2)11-7-10-18-16-13-15(21-3)12-14-8-6-9-19-17(14)16/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3 INCHIAUX=WIPRQKODGRKUEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265013 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265013 SCANS=1076 56.050159 67.551636 58.065132 1359.288452 67.05381 51.214302 79.055923 29.170292 86.096542 11182.091797 86.107559 177.125397 114.128044 2947.756348 114.13456 94.119141 117.057968 125.188248 130.065338 114.027428 144.068054 2429.416992 144.078354 167.341721 145.084671 75.57621 157.077209 47.198677 160.075592 120.639725 172.062317 863.515991 174.078857 1939.341431 174.086914 74.062271 185.069183 62.572952 186.07872 107.366211 187.086227 6284.688965 187.104034 77.004135 188.080399 64.582977 215.117722 2751.670654 288.207977 38.132133 END IONS BEGIN IONS TITLE=CCMSLIB00016265014 PEPMASS=298.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nsp-805 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(Nc2ccc(C3=NNC(=O)CC3C)cc2)CCC1=O INCHI=InChI=1S/C17H19N3O2/c1-10-9-16(22)19-20-17(10)12-3-5-13(6-4-12)18-14-7-8-15(21)11(14)2/h3-6,10,18H,7-9H2,1-2H3,(H,19,22) INCHIAUX=DSRIICXPBQXOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265014 SCANS=1077 39.023121 47.358952 41.038174 101.251244 55.0172 121.923737 56.049595 50.900326 57.034565 94.953209 65.040176 114.198517 67.054863 647.424255 67.060173 97.590858 69.033867 233.348465 69.069382 45.962032 77.038536 173.563339 78.044327 46.949787 81.033195 82.79319 82.065895 173.561279 84.051826 75.823524 91.054733 228.462448 92.048058 56.173103 93.056427 172.093628 94.065414 55.312416 95.048927 682.925354 103.053772 175.600693 104.055107 54.470612 106.064445 144.200668 106.552528 44.557144 107.061493 61.333416 110.059898 218.01178 111.055084 71.348404 112.075165 80.143135 115.055099 273.222076 116.050392 78.440704 117.045197 127.01506 117.055382 384.922974 117.069427 150.91362 118.053596 99.396736 119.059731 250.331299 119.075081 56.360275 120.080986 71.059669 128.048798 80.581047 129.043488 186.113632 130.06543 625.374084 131.060059 207.579453 132.080276 252.766403 142.063065 98.756348 143.05748 140.986542 143.063995 85.620743 143.072693 295.253143 144.056091 84.600494 144.068817 199.606277 144.078918 333.12912 145.088776 86.743073 146.09761 168.848343 152.062042 51.97123 154.065781 74.056335 155.062393 126.500488 156.067093 54.376869 156.082993 87.458603 157.071732 74.755753 158.082199 64.297966 158.097015 79.612335 159.0811 78.548462 159.091293 52.096302 159.1026 55.747925 160.06369 47.478809 161.106598 53.758591 167.071442 58.079498 168.081131 206.631027 170.093414 66.231979 171.058228 52.408142 171.100449 49.012268 172.075058 139.767212 174.102432 85.965065 181.085785 46.672226 182.0952 55.464314 183.090073 75.301888 185.103699 48.383141 186.089264 241.553162 187.074722 290.411102 187.087082 84.234009 187.098785 2587.313965 188.106476 111.663948 194.094925 71.819458 196.111938 120.53965 198.126587 59.823895 200.102386 54.182739 201.112503 87.35656 202.098953 77.157799 203.106995 81.24511 204.113968 266.998169 211.123566 75.352417 212.107529 1585.848999 213.10231 2933.080322 213.111816 237.597748 214.112961 50.37775 214.123871 158.369095 226.123032 1085.756714 228.111664 52.32666 238.122208 87.966927 239.116699 145.161606 240.123413 62.582607 240.138138 275.647736 242.127533 126.404053 243.108459 60.357292 253.131607 79.15509 254.129578 1409.437256 255.128067 95.812126 255.149307 99.032639 268.135803 78.250305 270.158234 207.186996 280.143768 67.200836 281.125244 200.864319 282.123962 11463.234375 282.143707 86.463791 283.116913 170.004501 296.140869 52.728798 298.155426 35487.476562 298.17749 105.667198 299.178162 155.784134 END IONS BEGIN IONS TITLE=CCMSLIB00016265015 PEPMASS=426.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doravirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265015 SCANS=1078 55.017708 132.045197 55.02956 1471.80603 56.050537 80.827728 58.028812 757.081543 112.050545 9814.338867 112.063103 107.068398 115.001404 61.570797 142.009872 296.969086 150.017365 71.3825 163.025635 58.369686 260.039185 54.741364 295.010254 84.856857 315.014648 4137.945312 315.03006 217.581131 317.010895 904.288574 END IONS BEGIN IONS TITLE=CCMSLIB00016265016 PEPMASS=516.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163184 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1 INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3 INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265016 SCANS=1079 43.018322 79.39521 91.053078 113.970703 105.069229 129.667221 105.074348 60.448101 121.06337 228.20343 121.101822 41.549171 131.085922 144.135056 133.102768 56.038025 135.080856 51.177952 135.980484 22.573191 148.090057 190.405136 159.08107 63.629276 163.110443 273.693054 176.082687 89.041763 191.106339 5088.379395 191.116974 58.006176 191.123611 34.200531 192.385529 26.366816 298.085663 29.09375 299.09375 537.913086 435.180359 41.627106 489.192871 1642.107544 516.201843 553.525024 END IONS BEGIN IONS TITLE=CCMSLIB00016265017 PEPMASS=494.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163184 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1 INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3 INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265017 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265017 SCANS=1080 39.024143 116.567474 41.039162 94.630821 43.018616 260.253082 43.054279 33.316681 45.033661 127.678574 55.016865 80.693359 55.054527 358.044312 57.034569 145.249222 57.070267 390.258606 59.014721 97.737328 65.038895 321.931061 67.055298 57.97665 69.033585 452.132965 77.038696 378.444061 79.054451 317.094025 80.048943 375.408722 83.08493 91.823013 86.005653 474.61496 87.008812 37.931305 91.054207 4160.365723 91.063133 91.6922 92.04911 559.78302 93.069664 1749.353638 94.040878 55.598747 94.06543 624.08313 95.04879 64.840057 95.05883 129.372131 95.085541 89.99926 97.101791 100.271255 103.055641 285.925079 105.069633 4397.114746 107.049294 137.967438 107.085793 756.976685 108.056641 286.733795 109.065125 403.952118 115.051582 163.267029 116.061821 582.536926 119.050217 63.788933 119.061172 151.633057 119.085579 1010.228943 120.058388 151.713196 121.06443 3802.294678 121.074722 37.182564 123.080284 1342.384277 124.022057 171.222549 124.076065 743.498657 128.061203 93.892914 129.070206 239.480301 130.078293 356.647644 131.058823 73.776939 131.085098 3931.047119 133.065308 446.104828 133.100708 1441.530518 134.066711 57.101879 135.070602 59.437656 135.080536 2518.542725 135.093613 74.559128 135.116974 165.126358 137.0168 56.061024 138.036972 234.026627 143.08313 128.494522 144.05838 41.599403 145.100555 107.080246 147.08046 94.186462 148.087585 6568.386719 149.059097 188.429062 149.096756 62.349236 150.037949 56.342583 159.079544 217.883621 160.086487 1893.769409 163.029663 57.429157 163.072495 97.307152 163.111496 5746.650391 168.05101 69.222343 175.030914 147.555527 176.082001 2068.481201 176.095215 84.763924 177.048187 515.912598 181.122513 257.748444 191.065002 10.678997 191.10611 100276.617188 191.122574 1377.497925 191.130768 38.498051 191.230179 35.645657 191.447998 27.645729 191.507568 104.593521 191.516144 109.787506 191.753647 37.709412 191.766724 42.300014 191.839767 15.879542 192.071854 15.057219 192.231537 13.516092 192.348022 20.160313 192.521713 28.288498 192.556366 33.532097 192.646423 29.886103 192.669937 34.819485 193.073898 51.308723 193.148529 27.498039 193.252914 16.099247 193.674683 10.597705 197.825439 25.013346 209.072128 65.929016 219.059067 65.260475 245.085373 1600.119751 277.112 4407.134766 355.150177 705.047852 426.183289 169.842545 427.190582 64.89138 435.180359 64.313576 462.197723 80.323929 493.310364 67.87767 END IONS BEGIN IONS TITLE=CCMSLIB00016265018 PEPMASS=586.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161452 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(N)c2cc(-n3nc(C(F)(F)F)cc3C(=O)Nc3c(F)cc(-c4ccccc4S(N)(=O)=O)cc3)ccc2n1 INCHI=InChI=1S/C26H19F4N7O3S/c1-13-33-19-9-7-15(11-17(19)24(31)34-13)37-21(12-23(36-37)26(28,29)30)25(38)35-20-8-6-14(10-18(20)27)16-4-2-3-5-22(16)41(32,39)40/h2-12H,1H3,(H,35,38)(H2,31,33,34)(H2,32,39,40) INCHIAUX=XPHVEPITOPVRPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265018 SCANS=1081 139.054382 148.180191 158.071106 347.003479 167.049225 111.499802 176.078751 53.560555 185.062027 56.966125 198.087753 36.396572 224.09259 43.509956 225.097519 36.248051 278.055634 91.596611 320.075684 379.507294 320.088654 25.646734 463.118347 14.962935 477.137695 50.567314 485.134003 122.66993 505.140717 360.825623 506.134399 205.42688 531.079468 45.107235 532.086914 39.881248 546.120789 65.929062 569.087036 57.793633 569.10144 391.746368 570.097961 13.075444 585.352539 10.94631 586.128052 17236.3125 587.084961 52.803997 587.151306 62.407104 587.343994 23.365469 587.660706 13.476142 588.017883 18.925108 588.27832 14.268715 589.089966 17.454584 END IONS BEGIN IONS TITLE=CCMSLIB00016265019 PEPMASS=307.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAFAMIDIS [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(cc1)nc(-c1cc(Cl)cc(Cl)c1)o2 INCHI=InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19) INCHIAUX=TXEIIPDJKFWEEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265019 SCANS=1082 53.038727 273.115204 65.038834 975.243896 81.033371 858.151611 93.033386 161.930237 171.972321 225.162338 174.962677 52.137852 200.02626 114.673653 256.017151 269.271423 261.981659 305.565491 273.019501 497.277954 307.987915 6166.220215 309.984955 1280.606689 END IONS BEGIN IONS TITLE=CCMSLIB00016265020 PEPMASS=528.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lumefantrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265020 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265020 SCANS=1083 41.038818 560.082764 44.049774 101.281952 57.070057 1680.007202 58.065037 193.847244 74.096474 267.174927 86.096268 198.210587 100.111244 377.337708 130.158432 346.215454 276.090424 52.470383 327.08194 411.171906 346.031036 2463.501709 348.0271 730.752441 348.045837 812.291382 360.046082 115.182716 362.049866 82.835121 374.047668 76.211983 376.065735 135.364746 383.014191 2167.312256 383.143829 508.618256 385.013123 834.664673 397.018799 85.38829 398.026794 163.658813 418.114227 147.022858 428.055237 220.457123 433.132874 92.106339 453.079773 241.868713 454.088409 3258.976318 456.087219 1817.373291 468.10437 660.047363 475.18219 208.999466 510.151245 10913.458984 510.178406 126.072067 511.128998 21.941463 512.149292 6857.758789 528.169067 296.293976 530.158325 332.806 END IONS BEGIN IONS TITLE=CCMSLIB00016265021 PEPMASS=443.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(-)-Epicatechin gallate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2 INCHIAUX=LSHVYAFMTMFKBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265021 SCANS=1084 55.018196 131.999237 65.038345 154.836823 67.05365 91.050049 77.038567 171.060013 79.01741 173.572784 93.032349 290.735962 95.04837 148.793671 105.033867 382.511993 111.044716 197.529617 119.049355 101.892235 123.043907 13758.117188 123.058723 160.57814 125.022575 958.458435 139.030487 55.158581 139.038773 8120.90332 143.034164 81.63279 147.043655 672.030151 151.041077 342.157074 153.018387 2122.789551 161.05838 71.946884 165.057083 169.851379 169.051987 111.210167 207.065552 23.474976 273.075348 152.364151 291.087128 114.159348 END IONS BEGIN IONS TITLE=CCMSLIB00016265022 PEPMASS=387.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL288989 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1(COC)Oc2c(cc(C#N)cc2)C(Nc2nn(C)c(=O)cc2)C1O INCHI=InChI=1S/C19H22N4O5/c1-23-16(24)7-6-15(22-23)21-17-13-8-12(9-20)4-5-14(13)28-19(10-26-2,11-27-3)18(17)25/h4-8,17-18,25H,10-11H2,1-3H3,(H,21,22) INCHIAUX=FMCCXEOPBHXPAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265022 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265022 SCANS=1085 39.022728 122.612335 43.017662 78.60807 44.049774 56.168694 45.024281 99.848076 45.033672 1768.142822 45.039177 211.347198 52.018497 87.04512 54.034161 190.964508 55.044395 60.126129 55.055042 98.728569 56.024956 47.322094 69.057838 365.539948 71.048561 168.178131 77.037598 164.419388 80.012878 580.668213 80.049126 138.591156 81.045746 43.613052 82.028557 249.589005 83.047348 23.824327 83.057716 39.139118 84.047752 96.445572 93.043991 137.821533 96.044586 247.855972 97.039764 346.899414 97.051582 439.459717 98.070992 516.168701 101.058609 41.128719 103.053925 1001.864746 104.048698 146.243118 108.054626 50.765835 111.042831 1500.426636 111.055428 329.049652 115.05452 532.409729 116.049461 605.130859 124.050797 114.9077 125.058968 1026.633545 126.065857 47403.828125 126.079605 363.87146 126.162804 45.077618 126.391899 40.128868 126.399368 22.031958 126.713875 14.591086 126.972801 35.683693 127.053574 138.27243 127.062592 125.897774 127.141563 10.027477 127.556091 40.53796 130.064575 2176.922607 130.075607 111.610008 131.049149 120.849678 132.044403 82.800255 133.052795 89.196289 140.049942 141.329636 140.081528 210.212616 142.06398 220.426483 144.044388 266.568817 146.058975 45.733295 156.040359 118.723175 156.044235 62.522877 157.085632 40.931065 158.058899 664.033936 170.06044 690.097168 184.040482 102.282829 184.075897 67.656601 185.074509 61.811253 186.054657 258.322845 198.053467 181.518112 200.071609 277.272461 200.082809 60.175838 212.066528 123.899055 255.08728 1090.730957 305.104034 33.835018 311.1008 50.454727 311.116699 56.266197 355.142609 51.497036 387.165894 6495.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016265023 PEPMASS=510.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=otenabant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC1(C(N)=O)CCN(c2c3nc(-c4ccccc4Cl)n(-c4ccc(Cl)cc4)c3ncn2)CC1 INCHI=InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35) INCHIAUX=UNAZAADNBYXMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265023 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265023 SCANS=1086 82.065643 762.460876 98.059647 3871.37207 110.09594 2774.037354 356.044891 862.576172 368.046143 1121.095825 370.041077 360.071014 436.071533 1726.069092 440.086395 163.215057 511.157745 924.764404 END IONS BEGIN IONS TITLE=CCMSLIB00016265024 PEPMASS=517.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Retosiban [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1 INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32) INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265024 SCANS=1087 202.073242 45.97718 232.081848 42.351875 248.103806 25.929125 330.121948 52.463409 386.183167 27.702307 430.173126 333.246277 489.250275 20.407797 517.242004 2413.65918 517.281799 39.46006 519.242981 62.893921 END IONS BEGIN IONS TITLE=CCMSLIB00016265025 PEPMASS=495.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Retosiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1 INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32) INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265025 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265025 SCANS=1088 42.034084 43.787186 55.055531 95.492912 68.049629 2087.397949 69.069992 277.378448 82.064125 73.413589 84.045525 193.984802 84.080757 2133.187988 84.087517 104.143692 88.075226 141.587082 95.060356 125.930946 96.044388 7828.701172 96.05439 148.909485 96.080605 109.365082 97.042648 107.673676 98.061317 56.077694 108.080833 111.351059 109.038284 67.3545 110.059357 51.091095 110.097473 188.291122 111.054901 2261.191895 120.080322 409.884705 122.063385 86.818146 123.055511 714.210815 124.074715 202.695724 129.069977 931.621277 137.071152 117.448524 137.107468 338.051483 138.093384 154.168579 139.084702 81.126175 141.102463 145.300507 144.079437 403.572327 146.096298 140.40506 162.091354 54.532436 179.084152 68.280846 179.105026 49.229649 179.117935 14461.198242 179.129227 87.093224 179.134933 62.326012 180.078857 83.381096 180.176239 16.878553 180.613937 21.315554 181.095963 351.520477 181.107422 39.383511 181.134323 339.407928 187.226135 16.493519 207.11293 1061.403809 209.092667 41.543365 212.106689 143.169998 214.157806 283.21817 236.139709 854.750427 237.138229 77.193245 239.118713 5133.560547 239.139832 44.168907 270.148315 293.878235 324.130096 48.917233 324.138 75.222069 336.200195 38.318947 352.201843 5928.710938 352.21933 43.607265 380.195984 351.309509 408.183624 162.169876 408.192017 374.584686 END IONS BEGIN IONS TITLE=CCMSLIB00016265026 PEPMASS=380.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fuzapladib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)Nc1c(NC(=O)C2CCCCC2)cc(C(F)(F)F)cn1 INCHI=InChI=1S/C15H20F3N3O3S/c1-2-25(23,24)21-13-12(8-11(9-19-13)15(16,17)18)20-14(22)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,19,21)(H,20,22) INCHIAUX=TUWCZRFHNIOVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265026 SCANS=1089 38.01545 131.794586 39.022869 148.168198 41.039383 334.81485 47.72813 44.261395 55.032818 115.735641 55.054367 27024.236328 55.06242 114.014824 55.270119 37.638496 55.534847 19.548492 55.5424 23.87606 55.60638 22.663258 56.06213 111.752373 83.076897 59.24094 83.085602 38300.914062 83.096016 254.387711 83.653748 10.650794 83.797127 24.462795 83.970215 31.408964 84.164108 18.759388 85.480125 57.665859 111.079742 106.013443 136.028458 50.521255 137.037384 271.483521 150.041916 250.081818 177.050568 6320.750488 178.060837 204.5457 206.089386 533.52533 270.051147 1580.687012 270.119232 107.106529 END IONS BEGIN IONS TITLE=CCMSLIB00016265027 PEPMASS=462.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Edicotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1 INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33) INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265027 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265027 SCANS=1090 59.048992 244.97467 67.054283 117.462875 95.08638 640.822693 95.092178 72.079727 109.100677 45.264851 134.050415 42.15274 160.063263 40.433971 196.111221 55.02663 199.087296 88.694572 210.073425 75.359673 239.119415 132.324783 255.147949 210.979965 269.165894 46.696072 269.203125 94.747391 281.164734 25.400518 295.117279 18.977343 295.180573 9029.644531 295.203033 71.86274 296.330505 18.992283 297.370697 30.61833 314.193726 23.978308 325.261047 69.478928 348.179718 160.365265 350.162354 30.65723 351.24295 5888.462891 351.299805 25.649126 369.251495 476.989807 374.193787 32.008816 388.213531 4886.39502 388.239502 126.959473 444.276825 4107.708496 444.300262 83.169449 462.285767 882.698486 END IONS BEGIN IONS TITLE=CCMSLIB00016265028 PEPMASS=281.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tromantadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19) INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265028 SCANS=1091 42.033028 260.990204 44.049416 470.11087 55.054306 397.893066 56.049519 59.66745 57.056946 343.072784 67.05407 1340.684082 69.070412 278.263428 70.06469 797.779602 72.080505 8059.586426 72.087578 91.557381 72.092422 93.711098 77.038231 603.772949 79.053947 4286.055176 79.064095 56.024609 80.060928 185.481766 81.069717 1469.312256 81.077454 62.538586 91.053802 713.53064 91.059608 87.986855 93.069946 5150.869629 102.090996 247.6577 105.068741 154.04866 107.085312 3133.933838 130.086639 335.460052 133.099777 151.2388 135.099319 86.519302 135.116714 16332.849609 135.128662 169.38089 136.896881 11.401438 145.096695 352.402008 236.165405 655.997559 281.22229 6494.369629 END IONS BEGIN IONS TITLE=CCMSLIB00016265029 PEPMASS=310.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amolanone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21 INCHI=InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3 INCHIAUX=HPITVGRITATAFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265029 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265029 SCANS=1092 33.995945 52.632652 44.049419 46.286221 58.064873 11461.808594 58.072754 162.271973 71.560165 31.855145 72.080231 298.087311 73.088341 428.641815 77.039246 55.309872 86.096046 1285.373047 91.053604 912.079773 100.1119 369.907806 103.054016 223.626282 105.034149 530.723633 107.046875 96.678452 115.054443 1199.727417 121.028412 202.677597 131.049377 148.787262 133.028519 542.962952 152.060684 574.802307 153.070084 1170.764038 165.069687 142.676483 178.077423 813.348022 181.065018 397.544189 181.101822 112.888954 183.081451 99.738739 192.091812 64.201759 209.059357 3368.092285 209.094879 223.108063 219.081619 74.413261 237.091339 420.746979 310.180542 3749.847412 END IONS BEGIN IONS TITLE=CCMSLIB00016265030 PEPMASS=415.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=diltiazem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265030 SCANS=1093 43.017887 266.853271 44.048916 278.50177 56.049152 157.01059 58.06501 946.776733 65.038452 72.199486 70.065094 327.145142 71.073563 92.787148 72.060364 26.77906 72.080536 4604.303711 72.086418 29.286587 77.038986 139.237701 91.054649 84.468079 94.040634 56.427559 105.069504 161.192902 109.010551 9539.12207 109.018951 32.088226 109.027489 20.292843 109.064056 656.831116 109.917351 45.856514 110.007141 74.97805 110.338623 34.839828 111.006805 97.820297 117.057549 326.125275 118.064758 572.519897 119.073349 33.013111 121.064407 1318.134644 124.020439 107.14637 135.078873 51.830246 136.022903 262.43222 136.084702 66.34581 137.059631 3071.951172 147.082413 100.010338 148.020309 194.839249 149.06134 197.774368 150.037003 22990.173828 150.046585 122.864143 150.052841 112.990051 151.03331 27.928583 152.032486 215.657654 153.05806 28.870443 162.035782 110.730675 163.046173 79.55909 174.03598 178.544037 177.054077 153.674118 178.032104 48858.785156 178.048019 340.196991 178.054733 52.06757 178.420273 24.252117 178.816483 10.306699 178.827499 13.97265 178.865311 19.491413 178.944489 31.179426 179.015762 25.65674 179.688202 19.082222 180.028076 386.379456 191.040054 1133.203979 207.097366 101.513496 223.088959 568.112244 223.094604 36.558231 234.058823 162.834198 310.08609 57.252514 310.089752 1742.490845 311.094421 35.208572 311.100372 168.112366 312.104004 624.076172 328.100586 538.071106 328.111633 81.420288 370.111084 536.979309 415.168823 296.277252 END IONS BEGIN IONS TITLE=CCMSLIB00016265031 PEPMASS=423.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Omoconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1 INCHI=InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3 INCHIAUX=JMFOSJNGKJCTMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265031 SCANS=1094 42.034142 229.689087 68.035683 119.229477 69.044525 14949.263672 69.054962 58.769215 70.586655 29.934061 81.045395 147.474457 91.054428 684.294128 93.043259 126.065285 95.060379 8545.335938 95.07486 96.836464 102.047577 272.461029 110.998924 93.213318 123.057549 65.115723 127.028046 116.032967 131.049652 105.884277 137.015884 563.725342 165.00946 546.827454 165.019028 131.882385 172.955643 211.213318 172.990799 448.693146 174.987122 250.946976 205.053574 112.49192 216.044434 233.838425 233.047684 1081.178223 235.043884 277.232086 251.014984 481.59848 253.011566 135.672928 267.008698 1885.449585 268.016602 4514.001953 269.00705 289.46701 269.024323 5094.871094 270.01416 1190.758545 423.042725 7361.280762 425.040375 3619.39624 END IONS BEGIN IONS TITLE=CCMSLIB00016265032 PEPMASS=354.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=193746-75-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1 INCHI=InChI=1S/C19H20FN5O/c1-26-19-22-11-8-16(24-19)18-17(13-2-4-14(20)5-3-13)23-12-25(18)15-6-9-21-10-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3 INCHIAUX=PDTYLGXVBIWRIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265032 SCANS=1095 42.034016 1727.124512 55.054024 6574.088867 56.049236 4035.570801 57.069695 103.375557 67.054184 843.987732 69.055908 100.943382 80.048965 482.333557 82.064659 762.213013 84.044151 510.363281 84.080635 6656.23291 109.040123 554.105469 118.041504 94.7556 122.072418 371.333557 133.044891 1975.473633 150.065674 889.469055 160.055725 2120.304688 178.068024 362.145782 178.097412 189.344177 187.066208 2430.48999 197.048798 112.056618 199.065872 755.386963 254.110855 129.920975 271.098846 33175.765625 271.57663 27.868837 297.111084 246.68837 311.128967 168.30101 354.172058 1732.493774 747.763123 11.624439 END IONS BEGIN IONS TITLE=CCMSLIB00016265033 PEPMASS=310.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Safironil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1 INCHI=InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20) INCHIAUX=HLSXICGBWKECLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265033 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265033 SCANS=1096 41.03862 277.880859 45.033489 873.77179 50.01479 128.772491 51.022057 531.309631 56.049152 166.64502 59.050133 154.986282 66.009926 657.557983 71.048912 264.657532 73.063774 393.642059 76.019432 287.841919 77.038597 76.911255 78.033531 3995.452148 80.049629 450.732544 81.033394 1601.291626 84.043816 448.512146 90.033409 1329.841431 91.054344 1860.560913 92.049728 1305.437866 94.064735 244.205444 96.044395 113.088745 103.029068 1019.921204 104.013184 443.41922 104.047417 241.837967 105.045479 544.520508 106.028557 6856.345215 106.065201 187.163773 108.044006 4522.867188 116.049034 433.145874 117.05661 1423.658569 119.07296 152.522919 120.044197 2134.70166 122.060066 1268.302246 131.023926 5172.850098 132.042633 168.485413 133.039871 865.505554 133.052063 583.247742 134.060074 634.570496 135.054825 541.912964 136.039017 3585.250488 143.059845 287.041687 147.054657 154.750427 148.076172 419.904633 149.032806 197.665848 149.047577 173.008331 150.091171 6214.121094 160.050751 624.661682 160.064514 48.974991 161.071136 1222.447144 163.086578 1843.947998 164.070114 575.217957 176.070007 659.960144 188.081818 752.631104 189.065384 525.88208 191.080826 183.636673 193.097275 4126.074219 194.110199 66.173325 218.085403 165.533157 218.092438 1918.424438 220.108353 1363.649414 221.092346 2954.547119 234.124634 1005.418091 239.101059 920.142944 246.123215 656.862976 246.130737 100.295418 250.118881 5590.717773 278.149933 3316.621338 END IONS BEGIN IONS TITLE=CCMSLIB00016265034 PEPMASS=409.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL288989 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1(COC)Oc2c(cc(C#N)cc2)C(Nc2nn(C)c(=O)cc2)C1O INCHI=InChI=1S/C19H22N4O5/c1-23-16(24)7-6-15(22-23)21-17-13-8-12(9-20)4-5-14(13)28-19(10-26-2,11-27-3)18(17)25/h4-8,17-18,25H,10-11H2,1-3H3,(H,21,22) INCHIAUX=FMCCXEOPBHXPAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265034 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265034 SCANS=1097 43.017292 145.0 55.055298 133.0 55.426514 11.0 60.778965 11.0 62.500328 11.0 71.054008 77.0 89.396172 11.0 95.083771 130.0 109.064789 135.0 113.096992 90.0 135.08139 112.0 137.135437 94.0 138.346481 25.0 180.030884 11.0 199.194962 11.0 211.26265 11.0 220.93132 11.0 234.698059 11.0 240.993225 55.0 271.077332 115.0 313.610168 11.0 425.546295 11.0 464.947784 11.0 465.19165 20.0 478.125732 11.0 507.451233 11.0 521.931641 11.0 554.058838 11.0 600.063965 11.0 712.725403 11.0 737.43988 11.0 762.870544 11.0 832.805298 11.0 837.034912 11.0 875.825256 11.0 944.499329 11.0 974.780518 11.0 1083.53418 11.0 1182.583862 11.0 1210.027344 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265035 PEPMASS=295.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimetacrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21 INCHI=InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3 INCHIAUX=RYQOGSFEJBUZBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265035 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265035 SCANS=1098 32.455532 44.858707 42.033272 380.195953 44.050026 91.441238 56.0494 106.700119 58.018818 33.776211 58.053608 18.086519 58.064907 21065.371094 58.073063 63.128685 58.075802 70.037148 58.47403 14.982205 58.736523 13.199508 59.061668 64.058701 71.072563 321.417725 86.096344 12514.892578 86.10305 235.389496 87.093681 55.678471 91.055397 99.174072 105.070107 59.395496 106.066895 44.454296 117.070068 53.763653 119.084633 52.478367 129.067825 59.605007 144.078537 52.555218 171.100769 55.345047 179.072433 27.060423 180.083481 125.34388 192.080093 188.305969 194.09581 245.199509 206.094177 116.011612 207.103561 1029.281128 207.116516 52.212894 207.145172 15.210383 208.111786 129.000351 220.111694 70.005173 222.127487 2840.860107 234.127716 789.295898 250.149307 84.719872 250.158768 1350.793945 250.167191 17.627403 295.217865 74.630539 END IONS BEGIN IONS TITLE=CCMSLIB00016265036 PEPMASS=479.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163028 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2cnc(C)nc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C24H26N6O5/c1-15(14-33-3)34-19-7-17(23(31)29-18-10-25-16(2)26-11-18)8-20(9-19)35-22-13-27-21(12-28-22)24(32)30-5-4-6-30/h7-13,15H,4-6,14H2,1-3H3,(H,29,31) INCHIAUX=MCZFNLTYIHTJSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265036 SCANS=1099 37.007126 21.828686 39.022869 416.329132 41.038303 1104.077148 41.042473 173.90535 43.017292 36.003342 43.053898 197.937469 45.033413 4485.448242 45.0387 52.65287 56.049461 391.308197 58.066544 32.329514 68.997528 50.535267 71.820389 34.368481 73.064499 10429.881836 73.075539 150.043167 81.033081 44.717667 81.044083 141.134079 83.060181 193.287247 84.042587 78.808792 91.018738 66.837036 93.043884 77.762146 95.023262 19.403994 103.054062 30.293978 108.056259 208.450287 110.071434 322.29248 111.054787 330.448578 120.055687 50.846657 123.019234 134.513153 130.049042 39.319805 131.060303 133.651367 132.045639 65.344635 136.050705 490.081329 148.039474 87.13636 152.04541 38.518742 158.045731 37.243999 160.039642 69.375206 161.065186 63.531605 180.076645 124.31884 185.035187 85.458717 187.049683 772.012024 199.054611 35.516426 201.064621 22.427576 213.024963 128.368591 215.045563 1812.589355 215.057938 44.879864 241.026566 68.884613 241.044754 48.574791 241.059845 17.624802 242.048645 65.467239 242.059402 43.509018 243.039429 230.388245 243.093155 44.752697 255.075333 124.927933 267.08786 85.724709 270.09024 217.025421 272.106445 47.236012 273.1091 45.636597 285.090363 49.834816 287.102478 2171.63208 295.077362 35.179249 298.082306 6557.906738 299.107819 37.825741 309.052338 82.172493 309.063416 242.257919 313.081177 51.557678 315.093506 16.276997 316.093262 65.923782 322.093658 1931.16748 327.069366 58.597645 333.057922 53.887058 338.088196 25.770376 338.114258 293.97168 349.100159 68.823166 350.088135 2074.071533 350.312225 12.086482 351.101044 62.626575 362.123627 161.236832 366.118744 601.128418 366.134521 74.363785 366.154694 139.901138 368.095093 74.487534 370.140106 4952.410645 370.167175 43.795765 379.114594 160.920822 389.129669 37.347168 390.120056 241.983887 394.150208 2294.543945 406.154144 55.812847 407.146545 3443.118408 421.163239 148.109589 422.147034 1430.321777 423.156372 17.056063 438.172882 56.600105 438.177856 104.355713 451.173004 24.47764 479.203674 1929.971802 END IONS BEGIN IONS TITLE=CCMSLIB00016265037 PEPMASS=451.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2398726 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)C1CCC(O)C1)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1 INCHI=InChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)16-5-10-19(28)13-16)22(30)27-12-11-24(31,23(3,4)14-27)17-6-8-18(25)9-7-17/h6-9,15-16,19-20,28,31H,5,10-14H2,1-4H3,(H,26,29) INCHIAUX=WIHIXSCKSFSENF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265037 SCANS=1100 20.915401 55.277817 42.034046 64.383324 44.048885 94.593849 55.054485 347.423828 67.053802 1295.457397 70.064911 2692.95752 70.071571 65.978348 72.080627 4989.291016 84.081253 159.940765 85.064667 274.056671 97.087944 54.963726 113.059578 623.558655 116.060188 81.921448 125.01403 269.704041 127.012505 98.050217 131.073853 96.705353 151.030579 420.236298 153.046326 1309.07373 157.101059 83.201759 166.041626 487.168671 168.038635 53.270214 180.058395 93.314323 184.134186 464.939789 193.078049 176.911179 212.128967 158.927261 222.104172 2336.796387 240.11496 516.590088 242.108948 94.052521 END IONS BEGIN IONS TITLE=CCMSLIB00016265038 PEPMASS=557.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RDEA-806 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)Nc1c(Cl)cc(C(=O)O)cc1 INCHI=InChI=1S/C24H18BrClN4O3S/c25-23-28-29-24(34-12-21(31)27-19-9-7-14(22(32)33)11-18(19)26)30(23)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H,32,33) INCHIAUX=MPNGLQDRSJNLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265038 SCANS=1101 59.028534 10.132215 105.928513 3702.187988 105.945587 67.293739 107.926216 3807.899414 132.939621 6357.979492 133.05191 104.397278 134.936874 5572.009766 134.950592 142.061127 152.0625 125.875969 155.086502 61.453144 155.999298 96.269684 165.069382 765.024597 166.063934 116.133034 166.07785 1073.376343 178.078903 329.578979 179.086136 580.366028 179.921326 81.857651 180.0802 476.394531 181.102875 595.175171 181.11348 46.679115 181.998383 145.011658 192.082535 153.347916 193.088638 175.351151 204.079636 328.047668 206.082825 307.391754 206.097656 147.095886 207.090836 529.15271 210.037354 67.807617 216.085007 107.919922 218.095657 192.093323 220.099808 941.893433 221.106812 2187.541504 221.12146 107.427422 225.044983 82.821259 225.059021 907.140442 239.06163 259.068573 246.102936 646.198364 250.056412 400.572174 250.067947 237.80513 251.075546 323.970093 252.069977 343.513794 265.063385 191.10318 274.002411 151.198776 278.074463 1304.882202 279.082367 4452.537598 279.102753 80.191429 281.077087 239.917404 301.0159 88.26078 305.97821 128.957001 311.9935 97.38295 314.03241 205.519058 316.02533 206.655289 316.96228 107.119987 317.980865 207.278748 325.022644 258.792084 358.0 1973.556763 359.933502 25.365557 359.998688 2366.002197 385.995728 9840.521484 386.021576 38.691597 387.993683 14271.188477 388.011658 137.521881 388.428925 18.399889 389.134521 55.655304 390.181427 11.51016 390.502655 18.594526 425.110718 90.131226 538.993896 154.213943 541.994507 139.523468 559.006165 130.811966 560.998535 103.554588 END IONS BEGIN IONS TITLE=CCMSLIB00016265039 PEPMASS=300.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10555271 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1 INCHI=InChI=1S/C17H21N3O2/c1-3-22-14-6-7-15(13-5-4-8-19-11-13)16(10-14)20-17(21)9-12(2)18/h4-8,10-12H,3,9,18H2,1-2H3,(H,20,21) INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265039 SCANS=1102 42.036404 86.459518 43.018211 175.60939 44.050053 5399.516113 44.053516 159.994781 44.055477 91.050438 80.049057 327.423035 91.053978 67.195763 91.082954 22.706373 93.056862 106.582771 96.045883 128.927383 103.054443 22.5287 104.050179 254.279312 115.054024 228.601349 116.049324 117.737381 118.064934 230.255447 120.044334 100.741745 121.064491 17.89616 130.066269 107.750809 134.060486 213.799103 140.050415 92.268921 142.065063 906.660156 143.058823 54.410145 143.073898 89.095734 145.075211 177.134857 146.057983 457.609619 155.062027 82.495056 157.066254 87.245438 157.075821 1022.130798 158.083679 1437.657959 160.075394 388.385803 162.090454 114.523476 167.060425 116.352486 168.042938 122.1567 169.076767 448.160095 170.061172 776.247681 184.071365 118.413818 185.070648 703.102356 185.100174 28.792906 187.086624 7128.927734 187.102203 59.182491 187.108536 52.91362 188.070175 125.872993 188.078918 67.376862 188.106796 75.386742 194.059769 146.93251 198.090439 60.001617 200.095139 102.740044 202.089279 89.322777 211.088928 211.442841 212.07164 463.839905 213.065674 1093.44873 215.117676 13267.526367 215.136551 19.181128 215.143463 20.196424 216.098907 73.232056 227.079544 178.487518 229.096069 1651.807861 229.133484 91.689278 230.094574 46.614975 239.117813 1068.512939 240.102463 295.0336 240.130554 36.801289 241.096786 432.517181 255.111816 237.023788 257.128052 8317.847656 283.141296 107.474838 END IONS BEGIN IONS TITLE=CCMSLIB00016265040 PEPMASS=305.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVN-101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)n(CCc1ccccc1)c1c2CN(C)CC1 INCHI=InChI=1S/C21H24N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3 INCHIAUX=IBUHDDLETPJVGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265040 SCANS=1103 42.034412 104.020012 44.050137 2003.817383 44.055538 59.435604 51.023705 208.407639 77.038719 2844.618164 77.045609 24.883717 79.054405 4200.938965 79.066231 48.38887 91.053543 262.232422 103.054443 3131.259033 104.054985 69.622299 105.045448 80.167442 105.069984 27321.574219 105.081757 209.95459 105.088387 17.055277 115.05365 39.728413 117.070351 150.049377 131.070938 111.353188 131.084854 62.977776 143.072678 285.162598 144.09317 43.353996 154.065948 65.23864 156.079697 263.550751 158.096512 1800.730835 170.096176 305.076782 170.100372 25.536833 171.104004 788.969177 184.112457 214.793533 246.128616 22.190128 247.134567 161.97879 260.145355 12.090699 262.13913 36.787601 262.159027 18785.96875 262.176117 90.780983 262.184814 47.898304 264.0065 15.468432 276.174561 455.286255 277.174835 75.352928 303.186035 31.431814 END IONS BEGIN IONS TITLE=CCMSLIB00016265041 PEPMASS=376.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prenoverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H29NO2/c1-21(20-28-24-16-10-5-11-17-24)26(2)18-19-27-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,21,25H,18-20H2,1-2H3 INCHIAUX=NHXOILLCRMVISV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265041 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265041 SCANS=1104 33.886597 19.664669 56.049351 30.36344 77.038773 154.694534 79.054222 63.419052 105.069939 27.8738 107.048752 276.780212 108.228554 16.243347 115.05452 65.484009 128.062668 425.600708 135.078979 105.492058 141.070618 465.342102 151.054855 575.271729 152.061966 9465.049805 152.076675 173.805786 152.085037 45.487659 152.617508 15.23216 153.081909 25.494129 156.217392 15.559794 165.069778 8266.850586 165.083664 63.033573 165.091415 47.711643 166.071671 161.973312 166.090256 82.94519 166.100128 25.514456 166.445801 12.067018 166.745636 10.297456 166.953232 14.380303 167.019119 28.523426 167.043594 19.873276 167.068832 74.674278 167.075165 97.603256 167.085205 57594.566406 167.093704 33.372681 167.100891 590.168274 167.110733 36.256645 167.182907 31.457541 167.201797 12.796474 167.299438 11.27775 167.30542 16.90967 167.462173 20.420534 167.470642 20.172441 167.649612 10.970421 167.678833 26.599953 167.808731 11.659593 167.860794 12.345949 167.989395 15.883637 168.017197 13.283207 168.035217 21.336073 168.050537 18.741039 168.063553 27.038956 168.077209 31.812809 168.181488 50.903751 168.290802 11.016483 168.467422 29.442839 168.613495 15.323056 168.841263 17.286852 169.066391 41.489929 169.247894 21.164989 169.453598 14.597816 179.05867 41.95084 208.132599 107.339638 END IONS BEGIN IONS TITLE=CCMSLIB00016265042 PEPMASS=462.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bitolterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)Oc2c(OC(=O)c3ccc(C)cc3)cc(C(O)CNC(C)(C)C)cc2)cc1 INCHI=InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3 INCHIAUX=FZGVEKPRDOIXJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265042 SCANS=1105 41.039803 205.006271 57.070217 1680.571289 59.871105 25.785343 65.038994 374.045868 77.038315 27.055069 91.054268 15956.114258 91.062195 48.68898 91.067413 115.903519 91.594284 15.567647 93.078842 63.487164 109.064865 1168.338257 118.066338 41.135906 118.926888 35.880627 118.959984 33.73045 118.975372 62.563961 118.98568 10.710567 119.020699 88.859055 119.037575 73.216675 119.049416 117593.054688 119.061661 4090.413818 119.068832 30.038424 119.22998 12.875494 119.366707 154.507614 119.373665 93.318352 119.446915 13.262054 119.484962 25.175352 119.637695 27.462917 119.643166 33.764168 119.648476 16.654993 119.653046 37.889973 119.663361 23.486683 119.686859 18.905317 119.779907 14.760409 119.820152 32.332916 119.886841 13.215143 119.895409 17.684105 119.902382 25.085873 119.933739 29.554556 119.947151 18.652115 119.955635 25.330835 119.96431 34.097683 120.022125 32.475513 120.044769 23.67679 120.14032 13.475356 120.544098 20.25518 121.310272 12.025096 136.076462 403.739075 270.112762 1513.848755 388.154572 494.050385 389.158112 114.958702 444.220856 38.461227 END IONS BEGIN IONS TITLE=CCMSLIB00016265043 PEPMASS=310.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vibunazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(O)(COc1ccc(Cl)cc1)Cn1cncn1 INCHI=InChI=1S/C15H20ClN3O2/c1-14(2,3)15(20,8-19-11-17-10-18-19)9-21-13-6-4-12(16)5-7-13/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=OCQPZTCGZAFWSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265043 SCANS=1106 39.023586 152.444427 41.03912 343.838379 43.018459 559.999512 43.030857 311.339844 43.053982 56.112156 55.05452 1562.314087 56.06448 59.205769 57.044292 26.046629 57.070168 1617.232666 57.078491 41.748859 59.472885 26.460569 65.039246 81.4823 67.055504 177.872238 68.0811 25.592541 69.069435 59.884792 70.040222 25879.917969 70.048103 126.626694 70.164627 12.711054 70.283417 33.673328 70.576508 23.182726 70.683846 24.570293 71.037521 130.418457 71.049126 60.268486 73.064949 62.17783 77.038635 408.894104 81.069458 144.605148 83.085457 853.658752 83.095589 37.054417 95.085602 345.13089 99.000046 120.016174 103.054024 1196.604126 110.999985 535.005676 111.005173 40.685612 112.997711 89.495354 113.014153 284.150848 114.09903 65.209496 125.015419 264.40271 126.066025 28.215782 128.003952 26.889465 129.010574 260.066833 131.04895 145.295715 132.057465 632.427063 139.006714 437.942474 139.029938 223.665787 141.010162 344.570862 143.005524 86.884346 167.025589 540.866638 310.130585 475.777069 310.142456 48.425961 END IONS BEGIN IONS TITLE=CCMSLIB00016265044 PEPMASS=267.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dienestrol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3 INCHIAUX=NFDFQCUYFHCNBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265044 SCANS=1107 55.017876 63.105965 77.038765 553.752991 79.052597 133.978928 91.054222 208.911758 93.069649 76.863495 103.05291 62.645454 105.069153 112.22065 107.048889 1332.189331 107.064224 69.537727 115.054871 68.642349 121.064087 373.022491 127.054161 63.009041 130.077988 66.616112 144.056244 128.775711 145.100983 47.905548 158.07312 291.477631 173.09581 243.948654 197.096054 47.020546 210.065445 87.844536 223.074356 266.009277 237.087097 106.257515 238.098267 397.809204 END IONS BEGIN IONS TITLE=CCMSLIB00016265045 PEPMASS=452.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162810 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1cc(Nc2nc(N(C)c3cc4n[nH]c(C)c4cc3)ccc2)c(OC)cc1 INCHI=InChI=1S/C23H25N5O3S/c1-5-32(29,30)17-10-12-21(31-4)20(14-17)24-22-7-6-8-23(25-22)28(3)16-9-11-18-15(2)26-27-19(18)13-16/h6-14H,5H2,1-4H3,(H,24,25)(H,26,27) INCHIAUX=QIDOWFBCEBFREW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265045 SCANS=1108 60.101833 124.0 80.0494 249.0 80.056671 143.0 92.048813 216.0 93.046021 134.0 94.051941 289.0 94.065361 126.0 106.06472 202.0 108.045334 591.0 108.068947 290.0 115.05471 141.0 117.069702 225.0 119.034927 161.0 120.085243 139.0 122.059494 262.0 123.081207 123.0 124.074654 130.0 124.083397 172.0 128.049271 212.0 130.06723 133.0 131.059662 192.0 132.068008 345.0 132.081329 378.0 133.075836 480.0 133.082993 224.0 134.072296 125.0 144.080246 350.0 145.075745 2849.237549 145.094116 123.0 146.072433 542.0 146.085251 133.0 147.079178 767.0 158.061295 217.0 159.080017 153.541672 160.087677 2666.535889 162.103043 260.0 169.075073 1504.0 169.086349 184.0 170.02829 254.0 171.09021 176.0 182.078751 165.0 182.085114 249.0 183.090179 347.0 184.057632 240.0 184.080597 133.0 185.068146 255.0 186.0784 243.0 187.084122 208.0 194.086304 315.0 196.07077 130.0 196.086166 214.0 198.072754 128.0 200.092392 168.0 209.093338 157.0 211.085693 185.0 213.088409 133.0 219.065521 130.0 221.094955 123.0 222.091019 683.0 223.12796 173.0 224.104156 211.0 224.120178 152.0 225.10881 125.0 228.111481 194.0 235.097916 167.0 236.103531 270.0 237.112991 1368.855957 237.125137 127.0 237.146912 136.0 238.122803 428.200989 239.129135 813.778992 248.113678 158.0 251.128128 1423.338135 276.075836 186.0 277.089325 152.0 278.074341 159.0 279.080353 195.0 292.073669 138.0 304.123871 126.0 311.128937 137.0 312.129059 181.0 313.142334 172.0 316.147766 215.0 321.11731 156.0 326.144836 175.0 328.155914 876.240845 340.15683 200.0 341.160126 160.0 342.136627 164.0 342.148193 210.0 342.171509 176.0 343.14325 481.240173 344.150238 1190.411499 345.101318 195.0 345.110352 182.0 346.107117 167.0 355.139465 177.0 356.15036 853.0 358.165436 4038.709473 359.174347 5273.553223 373.084198 134.0 375.114227 1291.689819 377.112183 126.0 386.197571 174.0 388.121002 1122.931519 388.135651 176.823318 391.10379 459.686157 397.132141 155.0 405.126587 189.488373 406.131348 1787.289795 408.109802 207.0 420.121613 225.681824 420.127502 306.0 420.145721 235.0 422.12677 458.0 424.146118 785.273193 424.160828 185.240005 426.154694 132.0 436.143402 3960.001465 438.138489 528.869812 450.161957 277.0 452.153107 420.012207 452.174896 53771.0 452.200836 1037.0 453.650757 135.0 454.15799 704.0 455.220642 146.0 530.325928 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265046 PEPMASS=488.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL524608 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)C(C)NC(=O)C(F)(F)F)c1 INCHI=InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33) INCHIAUX=FCNQMDSJHADDFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265046 SCANS=1109 44.050163 791.297791 52.029415 163.971344 55.018078 213.247635 57.03281 92.132416 68.013206 247.447403 77.03875 248.128113 79.042297 386.598938 79.053658 266.369446 81.035103 253.581253 83.030396 457.126678 91.054298 9286.466797 91.064262 131.334274 94.040337 102.463165 96.036545 370.402985 104.062767 168.31929 106.028793 134.302094 107.036331 256.879059 107.049194 1318.838867 108.044113 1475.493286 110.040718 2121.881592 110.049591 140.132416 115.054153 1264.622314 116.049324 97.586983 117.070099 2191.261719 117.078842 102.705078 119.086281 1991.044678 121.064636 423.586151 122.038956 56.873314 127.053963 86.421608 129.065002 185.181137 129.069626 311.968475 131.050415 207.907257 132.056931 1674.752441 133.040573 586.106201 133.07135 37.012897 135.035172 558.405823 145.064255 413.156189 147.059753 556.141785 147.080688 11074.297852 147.097214 124.13958 147.117035 75.454567 148.076935 265.741486 155.060226 101.854683 157.067429 106.410149 163.099518 1289.835571 163.115051 46.558327 165.071503 97.545433 172.055206 180.696472 172.075912 1007.717957 173.064484 68.001434 174.070419 831.930847 176.070145 350.384369 180.040573 126.017197 181.079498 131.599884 184.055481 5964.19873 184.083038 98.988541 187.041595 40.565491 188.047897 80.319283 190.086731 434.61911 192.082077 168.47319 199.065063 376.420166 200.074432 3762.326904 200.083527 204.529663 200.091583 11.286328 202.064621 437.481781 207.049881 136.259109 211.055252 192.617081 211.065201 336.273438 212.051132 446.871887 215.068466 1494.548462 217.046448 88.856117 222.072342 3673.782471 228.068665 1980.590454 228.921097 55.863285 229.077194 50117.949219 229.09491 432.850525 229.109879 63.981373 229.387085 10.428776 230.321533 28.86615 230.375671 64.289192 230.924301 28.425911 231.062531 401.701904 231.863907 20.575523 232.372223 20.425911 242.078766 13421.955078 242.095367 220.959885 243.062363 962.299561 260.0896 11057.772461 260.106659 174.983917 325.061127 65.002869 488.158569 1589.331055 488.191162 44.719402 END IONS BEGIN IONS TITLE=CCMSLIB00016265047 PEPMASS=401.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=35423-52-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCNC(=O)C1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1 INCHI=InChI=1S/C18H28N2O6S/c1-5-20(6-2)9-7-8-19-18(21)16-11-13-10-14(24-3)15(25-4)12-17(13)27(22,23)26-16/h10,12,16H,5-9,11H2,1-4H3,(H,19,21) INCHIAUX=GKMUNXZFFRKDML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265047 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265047 SCANS=1110 22.73872 10.467073 58.065754 206.382919 74.096519 385.363373 84.044785 119.778038 86.096504 591.448792 95.047867 135.029251 107.048843 195.762238 114.129318 90.107307 121.028297 279.897552 136.051025 425.252472 138.068283 150.8134 151.075684 2382.843994 163.074066 192.935806 165.093079 113.86219 167.071045 160.390259 178.062424 474.540283 190.062241 421.704834 191.094467 121.623177 197.025879 477.290192 215.03746 1678.025513 243.031403 3662.903076 248.130341 197.641479 271.032104 155.084152 328.083801 6753.04248 401.155029 114.154861 401.173706 1912.938354 END IONS BEGIN IONS TITLE=CCMSLIB00016265048 PEPMASS=306.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=139191-80-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21) INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265048 SCANS=1111 55.054115 122.122574 67.042168 303.902222 69.045425 79.294281 77.039032 40.194019 81.044701 1392.637939 81.056496 147.226059 82.051231 68.640976 82.0653 306.998352 92.050041 198.412079 104.050171 1191.12915 109.076248 1752.186401 120.044121 833.527344 124.086899 109.0373 198.091339 2056.962891 306.161194 175.823105 END IONS BEGIN IONS TITLE=CCMSLIB00016265049 PEPMASS=349.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=851723-84-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26) INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265049 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265049 SCANS=1112 89.039024 84.438255 101.038643 159.529938 115.054489 6287.120605 115.063339 74.604477 116.050064 1437.010376 124.052628 90.097969 128.049622 580.890747 130.065506 664.77478 133.044495 241.910141 135.047806 553.927856 135.061005 313.239166 140.048904 1483.990723 142.064987 7173.054199 142.073593 101.609108 146.039474 688.521362 148.055847 8634.988281 150.071396 1188.164917 156.080963 1995.057861 160.055939 260.451691 160.074707 86.788734 161.063629 1292.71228 162.071503 28080.289062 162.084885 193.420853 168.083679 81.210449 173.04921 62.582439 174.071304 103.714516 176.086578 520.267883 178.066177 6950.366699 192.085068 69.079468 206.061172 5016.304199 207.279892 25.577419 220.076355 402.183502 263.099915 73.267403 275.096436 303.635498 276.105499 492.227203 277.102692 100.038986 288.105591 81.844765 290.122498 377.201233 303.12738 522.055115 305.144043 5144.058594 305.158234 84.063988 306.13208 11.887696 334.113342 59.960979 349.134613 6382.53418 349.147064 125.428322 350.052063 47.049099 END IONS BEGIN IONS TITLE=CCMSLIB00016265050 PEPMASS=400.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adrogolide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1cc2c(CNC3CCc4cc(OC(C)=O)c(OC(C)=O)cc4C23)s1 INCHI=InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3 INCHIAUX=KTEBZVJGMARTOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265050 SCANS=1113 43.018307 428.717407 43.054337 80.121201 55.018764 81.360115 56.049763 2085.703125 58.995609 119.678619 67.054276 133.700119 69.069435 46.768433 70.063698 45.48621 73.010765 142.148544 77.037834 74.814888 79.054352 90.838058 85.010124 47.411629 87.026711 404.661346 97.01123 656.936401 99.025558 465.630432 103.054085 341.510223 105.070518 121.156662 110.017464 145.505264 111.025475 488.838776 115.053917 65.726265 117.069649 69.485802 123.044022 4491.373047 123.056442 86.851723 124.03376 214.678055 125.027603 60.643974 128.063492 57.778152 130.064453 311.320038 131.048935 382.57489 131.054352 84.980194 135.027237 95.70372 136.051819 150.067978 136.077454 60.529884 137.043655 100.323799 137.058975 275.912445 139.044083 50.415352 139.057587 2481.498535 141.054382 154.694672 141.074341 256.651978 143.050186 92.417358 147.044037 416.96405 148.074905 120.019325 149.03096 46.654099 149.059814 1459.259644 150.035751 100.10305 151.056671 211.670364 153.07338 847.567261 153.081482 59.858013 154.069473 90.104126 158.061111 150.547821 158.097519 80.706924 159.043793 73.231491 161.058228 221.720596 162.053787 269.464752 163.074753 70.764977 164.07016 978.702087 165.055191 130.062515 167.084366 166.558472 168.084702 507.578796 173.058563 156.880768 175.074249 129.074799 176.070374 3201.410645 177.089493 89.63475 178.068497 167.319733 180.083801 105.397552 184.032684 53.59639 185.041382 102.270699 185.060791 70.916817 189.073044 107.791786 190.086868 44.914188 191.069107 71.169342 191.082077 140.039825 192.085159 195.738358 194.099823 415.584686 195.080765 49.37941 197.04184 48.886272 197.059982 338.679382 197.094299 51.664593 201.03566 63.645367 205.067566 82.727776 206.081177 568.626404 209.041367 177.525177 210.049637 1029.565308 210.06781 74.34816 213.034943 77.962402 213.09201 66.897697 218.080811 658.519836 219.117798 152.994217 223.076706 143.353714 224.066086 47.471531 225.071075 48.525928 226.045349 61.183693 226.080582 52.833611 227.088181 144.368973 231.047073 52.257099 234.046356 52.840027 236.083694 95.242332 237.036621 158.571136 238.044571 443.059174 238.065475 57.143257 239.052277 142.635178 239.088577 50.827702 239.105743 499.080414 242.100677 154.562622 243.045563 119.329399 245.0616 56.268063 247.111359 655.035522 248.091019 101.182747 251.08989 107.256729 253.104462 3561.47583 253.117996 152.235916 255.083725 1244.292236 256.056122 481.292877 258.069611 63.438606 259.077881 535.226318 263.090576 184.593918 265.122009 1031.922485 265.147797 71.658577 269.099701 139.98024 270.071442 99.942696 270.131165 202.802139 271.078064 318.500946 271.115692 122.870781 273.059601 43.872444 273.093597 1705.467773 273.11795 49.379341 274.102905 149.470718 280.115112 102.159767 281.099854 4508.602539 284.085663 50.416187 287.108063 242.536743 294.132599 100.33567 295.112823 182.913284 297.095184 368.194885 298.126221 492.829468 299.074402 44.802361 299.109894 9916.953125 301.106781 260.453094 315.105713 908.774475 316.137207 2957.059326 322.12738 85.173859 323.107849 106.030663 329.121124 134.415527 340.137695 256.167908 341.12149 1602.25 342.114685 68.521416 356.133362 379.79422 357.115356 49.409126 358.147736 2743.923584 400.144836 64.032089 400.157257 502.040283 END IONS BEGIN IONS TITLE=CCMSLIB00016265051 PEPMASS=368.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LODOXAMIDE ETHYL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(=O)Nc1cc(C#N)cc(NC(=O)C(=O)OCC)c1Cl INCHI=InChI=1S/C15H14ClN3O6/c1-3-24-14(22)12(20)18-9-5-8(7-17)6-10(11(9)16)19-13(21)15(23)25-4-2/h5-6H,3-4H2,1-2H3,(H,18,20)(H,19,21) INCHIAUX=BNTAPIYHWPPFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265051 SCANS=1114 115.030151 57.590054 133.063583 175.70163 139.005417 134.291565 151.006882 82.941513 191.996521 133.299728 194.009903 257.078308 219.990662 578.055542 END IONS BEGIN IONS TITLE=CCMSLIB00016265052 PEPMASS=492.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL139998 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1ncc2c3c(NCc4cc(Cl)c(OC)cc4)nnc(-n4cnc(C(=O)NC)c4)c3cnc21 INCHI=InChI=1S/C23H22ClN9O2/c1-4-33-21-15(10-29-33)19-14(9-27-21)22(32-11-17(28-12-32)23(34)25-2)31-30-20(19)26-8-13-5-6-18(35-3)16(24)7-13/h5-7,9-12H,4,8H2,1-3H3,(H,25,34)(H,26,30) INCHIAUX=AKZZMQVISNQMRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265052 SCANS=1115 51.023056 109.172737 68.013824 70.765694 77.038307 1089.210815 91.05497 190.411118 95.024406 30.32992 105.033684 1266.488281 109.040222 47.184189 128.001846 104.850204 140.024536 17.294312 143.026047 178.480072 154.930786 55.637302 155.01059 37.757553 155.025864 13579.245117 155.039566 185.022446 156.114578 17.648375 157.022583 1638.744751 170.036942 558.644043 172.033829 39.664555 198.077271 120.759903 212.093231 23.488823 291.112793 28.325071 292.093567 251.078171 293.12561 13.411814 306.093323 122.277054 306.100586 44.188049 319.105865 68.328476 321.122009 65.037422 367.102081 43.287159 404.105835 69.169777 432.095795 138.871414 433.082977 11.398919 433.130371 552.933411 434.110657 112.533173 434.126923 91.211716 461.122894 9965.363281 461.148163 77.503609 463.146912 47.554932 474.156097 233.022507 479.133881 2024.305664 481.119324 106.265167 492.164856 78.600723 END IONS BEGIN IONS TITLE=CCMSLIB00016265053 PEPMASS=402.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fuzapladib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)Nc1c(NC(=O)C2CCCCC2)cc(C(F)(F)F)cn1 INCHI=InChI=1S/C15H20F3N3O3S/c1-2-25(23,24)21-13-12(8-11(9-19-13)15(16,17)18)20-14(22)10-6-4-3-5-7-10/h8-10H,2-7H2,1H3,(H,19,21)(H,20,22) INCHIAUX=TUWCZRFHNIOVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265053 SCANS=1116 24.105141 20.0 26.119598 20.0 43.018032 93.0 55.450489 13.0 59.048393 95.0 71.047852 98.0 72.850304 11.0 85.10862 38.0 103.951561 11.0 109.099548 66.0 119.329147 11.0 122.659897 11.0 125.098442 111.0 140.164932 11.0 269.159851 11.0 275.608917 11.0 289.211334 58.0 310.115814 57.0 318.917389 11.0 341.216339 11.0 342.308075 12.0 351.669861 11.0 401.002075 11.0 401.28833 101.0 404.178619 11.0 636.330811 11.0 642.478577 11.0 680.297058 11.0 716.151428 11.0 944.964172 11.0 1012.266052 11.0 1039.42981 11.0 1069.581665 11.0 1099.851929 11.0 1100.706299 21.0 1271.255615 11.0 1292.850342 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265054 PEPMASS=363.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD 138387 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CONC1=NC(=O)C(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1 INCHI=InChI=1S/C19H26N2O3S/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21-24-7/h8-10,22H,1-7H3,(H,20,21,23) INCHIAUX=ZJFXWSPUWDWLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265054 SCANS=1117 57.070236 2853.530273 57.080429 21.350712 129.070328 162.69725 135.025101 74.457764 143.086151 220.602722 145.102768 50.299969 147.026413 96.839417 158.074326 282.732361 161.041611 116.754951 162.045547 148.408417 163.021683 107.969063 163.045151 45.191521 163.058044 70.030937 177.072388 482.4505 186.103821 135.670486 186.140533 77.732361 187.056732 149.857834 192.057587 160.733749 198.133408 16.053528 199.109543 62.381653 205.068237 120.536667 219.083115 100.053528 229.105133 60.378868 246.106094 96.161972 247.115341 2844.389893 249.110275 58.135212 261.06955 2301.229736 262.138824 30404.738281 262.157288 66.32534 263.208496 32.001392 263.672424 32.053528 264.134003 594.08252 275.086212 44.056313 301.100922 119.0 317.131866 6900.207031 317.154419 92.509842 332.155731 4143.817871 334.148315 96.378868 END IONS BEGIN IONS TITLE=CCMSLIB00016265055 PEPMASS=298.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spongosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C11H15N5O5/c1-20-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15) INCHIAUX=AJACDNCVEGIBNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265055 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265055 SCANS=1118 42.028179 67.325005 43.01263 52.58461 45.028725 36.048351 55.014141 101.972748 57.029907 107.225471 57.041862 205.741318 61.026291 61.474201 69.032715 61.295094 69.042671 69.681107 71.011276 76.822617 73.027863 52.803101 80.02327 45.588425 81.00795 60.684124 81.04406 32.866943 82.03891 103.033363 85.026611 35.2117 92.024513 82.69101 94.040009 336.975647 95.024857 23.434244 96.055847 254.866394 96.061211 25.31819 98.071396 34.806103 106.04142 88.956108 107.036385 194.817627 108.043488 226.714539 109.029312 29.962446 110.035446 166.327942 121.052544 190.129059 122.036667 66.836014 123.067772 680.208191 124.039566 44.996918 124.050911 27.152416 134.022202 132.341583 134.04744 1035.597046 134.057037 33.289364 135.031403 569.193359 135.042007 57.561821 148.064392 30.070339 149.047379 1202.924683 149.055618 96.735023 151.050171 246.533859 166.074234 7305.841309 166.087311 53.973305 166.095154 43.087147 167.05687 66.8134 167.072311 118.671585 211.066467 76.804398 END IONS BEGIN IONS TITLE=CCMSLIB00016265056 PEPMASS=384.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ceftizoxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22) INCHIAUX=NNULBSISHYWZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265056 SCANS=1119 43.024811 109.523369 44.974312 1066.259766 54.0303 1343.523804 55.025753 788.431458 56.010303 321.143951 58.992794 244.717392 59.987411 167.5215 65.043602 19.046356 66.032097 167.242493 67.026978 221.629196 68.047058 182.214462 71.988937 2384.272949 74.004883 345.063049 81.04274 196.769226 82.027229 182.649277 82.982216 151.828659 83.989777 780.64801 86.005547 290.969421 93.04525 456.140839 94.040634 99.312332 95.024864 95.358528 95.060844 225.975555 95.992607 63.955441 97.009468 104.520386 97.99424 533.855164 98.006859 448.800079 99.001427 3251.974854 99.984756 484.305908 100.022079 170.460449 100.039635 144.374359 102.00164 1251.669189 109.039688 261.320343 110.006737 238.190811 111.001251 211.895218 112.02243 184.301376 113.016273 277.503143 113.989769 103.123535 114.002289 693.906189 121.040672 333.874146 123.003685 153.865402 123.995804 63.583797 124.010849 473.53418 124.05175 280.570038 124.983368 17.87063 125.005432 16621.048828 125.019936 354.237091 125.673615 23.440247 126.002571 1236.542969 126.013046 17273.152344 126.01918 132.874161 126.838203 35.15377 126.993027 40.175236 127.001244 326.955841 127.981079 446.787476 128.029022 864.583923 128.039444 76.251442 129.98085 171.765762 130.026031 78.22834 138.002823 160.225632 138.012482 637.951294 141.000778 3204.17334 144.012451 1202.346313 144.989746 426.86142 149.03598 61.216976 150.014496 83.615959 152.016953 93.408035 153.012695 252.911285 155.015472 299.932373 155.038437 132.565781 156.024658 3934.273682 156.991119 151.725677 157.98555 177.832886 158.02005 79.749306 166.009995 99.747139 166.032898 1660.339722 168.023117 285.712067 168.96846 90.569435 172.0009 168.779297 181.023178 175.526794 181.988174 194.771164 182.028534 2634.037109 184.002075 895.128967 184.020599 392.844391 184.984268 182.482925 193.019669 2282.787109 194.971191 104.111984 197.050156 420.11795 198.988495 55.278355 199.011688 468.873749 199.997223 4243.885742 201.990692 79.614632 208.99408 266.169891 209.982513 426.115051 210.023254 516.76062 211.996765 720.280457 221.002075 75.824554 225.046783 2507.720703 226.002167 510.607819 227.00766 7468.033203 241.02504 128.282791 252.986176 188.645096 254.991165 86.519218 257.018219 341.942871 285.013733 405.078583 END IONS BEGIN IONS TITLE=CCMSLIB00016265057 PEPMASS=313.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tofacitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1 INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20) INCHIAUX=UJLAWZDWDVHWOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265057 SCANS=1120 42.028172 254.470886 56.046616 2024.834106 57.041706 1076.092041 67.026901 867.151184 68.011528 125.598045 68.046974 348.226166 69.068146 426.704956 70.063606 329.979706 78.030014 160.869278 79.052711 313.087433 81.043762 1765.231689 81.068703 1963.655762 82.027596 144.666962 82.064659 616.397949 93.04422 2579.48584 96.044724 770.586304 96.0802 593.857849 98.096771 8031.505371 98.102982 244.11879 105.044922 929.683289 107.048409 2146.240479 107.062836 360.666656 118.040993 718.918762 122.072411 2697.183838 123.093201 154.156372 124.076569 1018.484253 132.057098 3029.868408 134.060593 2168.163818 136.051071 155.356903 147.068985 274.091888 149.083954 33029.980469 149.091583 179.512375 149.100266 188.602493 161.085693 153.535355 165.10466 2176.713867 172.086075 97.333923 173.085068 699.944458 313.179535 8269.939453 313.213287 23.511486 313.967804 16.35512 END IONS BEGIN IONS TITLE=CCMSLIB00016265058 PEPMASS=391.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chidamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)cc(F)cc1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29) INCHIAUX=WXHHICFWKXDFOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265058 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265058 SCANS=1121 77.037582 997.458191 79.052605 166.874207 89.038345 1623.981567 104.049843 6405.701172 105.034088 1370.301392 105.045959 66.227196 105.058197 955.764587 105.070274 46.278275 107.049187 186.637955 116.051796 231.120697 119.073685 93.268288 132.036636 119.820511 132.045837 22219.367188 132.059479 189.06572 133.054428 133.246933 134.061401 1741.883423 135.632675 10.33095 157.535385 14.634866 192.083145 143.075058 220.078857 245.59993 223.086945 103.043922 225.082092 248.917969 237.103851 280.701324 265.099487 18193.445312 437.666595 41.015957 END IONS BEGIN IONS TITLE=CCMSLIB00016265059 PEPMASS=411.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=risperidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1 INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265059 SCANS=1122 39.016651 67.095757 41.032928 120.19381 42.028542 178.269287 55.050591 508.986816 65.037148 193.794357 67.014572 129.125961 67.052048 505.324677 68.047783 559.334961 69.031769 3375.877197 82.06472 3239.947021 96.079636 29.438932 98.096779 222.122681 99.091957 76.763733 106.064903 99.367126 110.060852 5900.840332 111.071144 107.094048 120.081657 329.53653 125.071297 275.549713 148.113892 613.454346 149.072418 126.613991 150.079681 318.322418 151.077286 106.225067 163.087158 108.073837 163.124893 336.163757 191.099792 92.309563 191.120407 83813.71875 191.137482 1067.928223 191.887985 21.940744 191.896698 12.405002 191.943344 37.463039 192.038254 31.974688 192.047302 30.085257 192.099091 33.40963 192.110214 73.356323 192.195831 15.36931 192.249115 22.260559 192.365433 24.489462 192.452393 22.21393 192.529129 39.44318 192.719986 16.847822 193.120224 168.678009 411.219696 2480.779541 END IONS BEGIN IONS TITLE=CCMSLIB00016265060 PEPMASS=468.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-499 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1cc2c(cc1)OC1(CCN(C3CCc4c(ccc(C#N)c4)C3)CC1)CC2O INCHI=InChI=1S/C25H29N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,23,27,29H,4,6,8-11,13,15H2,1H3 INCHIAUX=NIYGLRKUBPNXQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265060 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265060 SCANS=1123 42.028175 746.955078 56.04607 1555.371338 69.06868 204.195496 71.084656 236.503525 82.064568 474.513702 94.039803 55.094078 94.065041 225.343536 95.072327 638.753113 98.096672 5501.972656 100.076279 27.853907 108.045311 417.400757 115.055077 69.79155 116.050941 2216.571777 122.061005 220.339096 122.097656 150.713135 127.054581 155.65834 128.051651 51.047924 128.063126 1011.989685 129.071167 8927.008789 129.085693 144.615707 136.040817 2798.083984 141.05838 191.841751 141.071167 42.111862 146.050354 65.602905 155.073883 480.817474 156.082794 14198.459961 156.100433 123.152336 160.076065 78.186096 171.068024 112.343231 173.084076 72.320656 185.108047 167.244186 186.093246 847.984192 187.104675 80.659668 197.107559 72.792908 200.04007 96.053909 216.034958 801.71405 216.12674 343.9086 234.139679 125.112251 238.056656 264.291199 252.067322 165.031097 253.172119 9263.022461 253.189407 94.058044 254.163254 26.044096 266.087341 302.919434 293.100616 59.879776 295.113403 2486.320557 313.123047 593.32135 389.210999 1286.043213 450.181671 119.232079 468.195587 10856.774414 END IONS BEGIN IONS TITLE=CCMSLIB00016265061 PEPMASS=370.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Galunisertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1 INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28) INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265061 SCANS=1124 39.037323 116.06443 42.047443 1259.391235 44.026352 38.821266 65.046516 165.712143 92.052513 731.220398 110.061104 73.673103 228.084412 89.516769 241.088379 186.338089 243.081345 99.268517 255.130402 47.885849 256.087891 241.741211 268.087891 99.671486 284.118195 6873.136719 284.138855 36.750881 285.118561 392.803223 297.1008 201.945618 308.1203 292.141449 310.084045 72.551453 310.106415 131.2258 312.097961 158.248428 312.113678 2957.354492 325.108398 469.648346 325.14563 1656.744751 326.130707 133.343658 327.162689 140.272125 335.129669 4265.616699 336.115112 2614.058838 336.137665 7080.615723 336.149536 30.446571 337.110046 297.781311 338.116791 3670.002197 351.122925 121.138191 353.140167 22524.804688 353.161407 110.968994 354.129761 325.722778 354.436707 15.855811 370.166473 4778.569336 371.1521 1101.142456 END IONS BEGIN IONS TITLE=CCMSLIB00016265062 PEPMASS=331.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=104683-52-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(N2CCN(CCCCN3C(=O)CNC3=O)CC2)ccc1 INCHI=InChI=1S/C18H26N4O2/c1-15-5-4-6-16(13-15)21-11-9-20(10-12-21)7-2-3-8-22-17(23)14-19-18(22)24/h4-6,13H,2-3,7-12,14H2,1H3,(H,19,24) INCHIAUX=SRAHKOZZGVIVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265062 SCANS=1125 42.034054 2672.681396 44.013393 130.0 44.049564 690.685913 44.054768 121.182693 55.054626 1131.897339 56.013161 4322.54248 56.049873 486.800842 58.02853 265.798798 58.064407 233.784378 65.038734 414.821381 68.049553 184.837784 70.0653 478.622192 70.072403 100.252563 72.081314 1053.168457 73.039787 6059.733398 74.023209 141.361389 77.039459 770.112976 77.048233 117.825462 79.05442 413.332703 82.06501 105.353188 83.060257 263.720734 85.039581 15869.370117 85.05117 77.530029 86.118454 35.330597 91.053986 3992.726318 93.069794 874.151978 96.079903 276.078033 98.059471 426.135529 98.095703 1353.887085 101.012337 59.848057 101.034637 56266.335938 101.046547 621.137573 101.326065 24.242302 101.33239 11.186858 101.784126 33.462013 101.879517 23.977411 105.071335 518.860352 106.064323 630.551697 107.087067 333.341278 112.075562 174.712524 113.034523 12916.93457 113.045586 91.657074 113.053078 115.00206 115.054115 916.262878 117.058594 1049.413696 117.069923 730.301086 118.064911 5691.325684 118.071289 232.876602 119.072784 13771.379883 119.086136 189.97377 130.065567 349.524597 131.05983 130.05545 132.080948 3251.13623 134.096268 34716.617188 134.109833 197.154007 134.676743 19.944557 136.053452 23.010265 141.493103 43.825466 144.079193 194.685806 145.088882 373.94046 146.096786 1402.187134 147.105682 100.462013 148.112137 666.843994 155.081665 14361.935547 155.098801 123.22998 155.802719 21.383982 155.99295 28.813141 159.09317 153.5811 160.112152 631.82135 162.127686 416.854187 173.107315 453.810333 174.115463 6071.145508 175.110245 78.131416 175.130859 253.380264 177.138901 4078.849854 177.159164 76.864464 186.128662 132.119095 189.138657 205.960968 198.123978 12408.643555 198.140457 170.35524 210.123962 452.605743 212.138947 417.025238 231.186813 762.608093 258.192444 58.086239 288.167938 127.143738 302.174408 197.145798 318.918945 32.550312 329.197449 2345.620117 330.222595 53.876789 331.212616 43607.808594 331.236237 272.560577 331.743866 19.131416 332.531006 14.878849 332.897705 33.197124 333.724701 23.462013 544.122681 10.59343 END IONS BEGIN IONS TITLE=CCMSLIB00016265063 PEPMASS=292.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TOYOCAMYCIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 INCHI=InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16) INCHIAUX=XOKJUSAYZUAMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265063 SCANS=1126 43.019611 106.174179 45.035923 45.54108 55.018948 117.667206 57.033657 319.276184 64.018181 63.06802 69.033531 177.090469 71.012718 142.074997 73.028442 72.928238 85.027565 71.573151 89.013969 215.442902 106.040688 234.175659 116.025764 70.941513 118.040207 198.359238 133.051285 398.252716 133.063065 43.604568 136.49559 19.29788 143.0354 3315.894775 143.043976 71.498428 160.061951 15069.921875 160.080444 42.963921 160.111252 16.267717 161.044403 159.887009 161.060547 188.686356 END IONS BEGIN IONS TITLE=CCMSLIB00016265064 PEPMASS=343.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15656174 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1 INCHI=InChI=1S/C17H18N4O2S/c1-10(22)17-20-14-8-19-13-5-7-24-16(13)15(14)21(17)11-2-3-12(4-6-18)23-9-11/h5,7-8,10-12,22H,2-4,9H2,1H3 INCHIAUX=YMFIMTJNSGCVCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265064 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265064 SCANS=1127 39.02383 243.626312 41.038994 907.371338 42.034191 441.413086 43.018204 680.621277 44.978279 68.182396 53.038624 511.006012 53.2075 36.165295 54.034283 530.194031 55.017975 155.955017 55.054184 5881.566895 56.049995 189.736053 59.699383 38.006638 65.038475 284.605652 67.054565 1030.979614 68.013397 131.04068 68.049629 410.574982 69.069969 3193.90332 70.028694 198.309601 77.038406 4109.068359 77.045738 89.846191 78.033142 117.618652 79.054466 6806.105469 79.062485 117.633133 80.049553 1123.786133 81.03344 551.698181 81.057144 1585.10144 81.069969 418.899628 82.066223 289.311523 83.049232 2147.850098 83.055344 135.554214 93.044632 202.756653 93.057213 34.132961 94.064682 804.055054 94.99511 98.643517 95.049522 87.284599 96.043892 178.110565 96.080528 4696.630859 97.06517 483.937531 105.044739 4262.868164 106.064751 366.023102 121.010292 75.8899 122.005959 8549.003906 122.01445 29.168182 122.05761 34.863037 123.001938 106.299614 123.066696 44.2197 123.330368 16.278767 124.001976 79.265541 124.076309 98.817627 134.005981 141.445221 136.016068 55.897831 149.016754 2853.48999 158.071259 1123.981689 175.033279 482.834106 176.028091 3013.094971 177.035904 86.499077 178.024506 56.18478 190.046112 105.450974 201.965652 58.409214 202.007568 31.909458 202.032822 93.747284 202.04364 59893.359375 202.061829 393.086426 202.454865 10.631731 202.462967 21.680962 202.689224 18.246128 202.933014 18.130627 202.96965 12.993056 203.259247 18.666218 203.29303 55.077396 203.436172 18.69351 203.868744 24.881914 204.020935 82.186127 204.039963 513.344238 204.059967 415.71228 205.033447 50.252712 216.058807 170.342178 218.037354 141.769424 220.05426 5106.414062 220.065491 57.091278 222.049515 188.563446 231.082352 54.023613 258.072815 93.797997 299.095398 3070.21875 300.107117 99.376747 325.110626 1283.55896 326.125092 74.25325 343.106628 99.958496 343.122131 12890.982422 343.156128 32.925625 343.173218 26.504854 343.292877 12.234143 345.115326 135.544083 345.174805 17.383574 END IONS BEGIN IONS TITLE=CCMSLIB00016265065 PEPMASS=546.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=homoharringtonine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265065 SCANS=1128 59.049492 90.541 150.093033 258.43985 176.072861 103.566071 227.091354 67.821602 229.111023 80.280724 240.081207 89.857925 251.106979 181.844696 255.104553 76.037178 266.117981 99.149635 281.117218 75.157661 298.143738 1263.987061 298.151794 180.831848 298.190552 53.032116 316.15506 258.467316 546.268066 185.40033 546.278625 139.119278 END IONS BEGIN IONS TITLE=CCMSLIB00016265066 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYPROLIDOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1 INCHI=InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2 INCHIAUX=KPUSUIKQQCFQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265066 SCANS=1129 77.039604 149.253357 93.057854 124.30751 105.032784 163.71344 106.065666 3771.596436 107.061455 68.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016265067 PEPMASS=322.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FENGABINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN=C(c1c(O)ccc(Cl)c1)c1ccccc1Cl INCHI=InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3 INCHIAUX=ZGLIFVFRIOKQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265067 SCANS=1130 22.031933 120.0 36.009178 134.0 37.016575 178.0 37.018486 112.0 38.024338 222.0 39.031994 677.0 41.047798 919.223145 41.054462 133.0 41.65519 62.0 50.010857 99.0 55.542561 89.0 57.075657 1181.0 58.228424 71.0 65.043358 304.0 72.084785 69.0 74.020226 109.0 75.026131 227.0 76.019661 118.0 77.039024 231.0 78.049919 98.0 78.579414 119.0 89.040833 90.0 90.03524 812.0 91.055656 102.0 92.052719 184.0 93.034729 230.0 97.444611 68.0 99.000526 538.0 100.018112 153.0 102.027252 107.0 102.035126 3713.0 102.045189 108.0 102.048828 185.0 102.095474 69.0 104.050255 97.0 105.844154 76.0 106.520615 94.0 108.175461 94.0 110.998299 107.0 111.003258 133.0 112.996086 85.0 120.046837 696.22522 125.015312 428.0 125.798851 75.0 126.010674 1228.0 126.022667 123.0 129.008698 861.632019 130.02623 92.0 130.040344 3614.897461 130.053101 103.0 130.067429 61.0 131.049042 109.0 135.996002 344.0 138.010757 23102.0 138.022354 399.600006 138.992264 93.0 139.001511 97.0 139.007065 98.0 139.033005 97.0 140.007568 1559.19812 149.01358 95.0 150.042984 88.0 152.063995 104.0 153.070816 187.0 154.004913 8287.095703 154.022491 62.0 156.002045 952.692139 156.016495 240.0 163.020935 145.0 164.001465 440.0 164.025131 87.0 166.062256 318.0 168.082932 79.0 172.017258 99.0 177.058975 133.0 177.071777 68.0 177.213928 71.0 181.075531 85.0 182.976257 91.0 185.017151 134.0 186.023117 707.0 193.401184 90.0 197.079224 118.0 202.040161 144.0 209.169922 71.0 214.010925 79.0 215.027679 80.0 224.127045 123.0 227.042694 102.0 230.035706 1211.0 231.68811 74.0 237.981827 75.0 250.096497 97.0 251.001221 538.302307 265.764465 161.0 265.838135 92.0 266.013458 37640.0 266.032318 210.0 268.01062 4432.0 268.029022 94.0 268.541473 103.0 278.012665 103.0 286.097107 94.0 286.121002 83.0 294.081879 88.0 305.063782 75.0 321.922546 62.0 322.029663 83.0 322.041412 172.0 322.076477 18244.0 322.095184 74.055557 323.344391 64.0 323.951874 116.0 324.088226 213.3022 570.992371 93.0 1248.303467 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265068 PEPMASS=464.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sipoglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O INCHI=InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30) INCHIAUX=SRFCAWATPLCLMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265068 SCANS=1131 44.978615 2323.226074 70.994621 29368.496094 71.822304 35.884048 72.990227 521.845642 97.064659 107.876999 104.049271 7210.841797 104.656044 26.981422 147.027054 472.120453 151.047668 83.484947 151.111908 50.197311 173.951401 121.011528 173.968155 51.190262 174.03743 78550.742188 174.053391 657.373413 174.419357 92.700836 174.427582 68.589363 174.434555 23.399103 174.682251 36.809738 175.134888 28.809738 175.361694 27.55221 175.760315 11.085842 176.032166 1954.370239 280.077484 347.550659 END IONS BEGIN IONS TITLE=CCMSLIB00016265069 PEPMASS=441.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MT-7716 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)Cn1c(=O)n(C2CCN(C3Cc4c5c3cccc5ccc4)CC2)c2ccccc21 INCHI=InChI=1S/C27H28N4O2/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,28,32) INCHIAUX=PJANMOWVUZBDQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265069 SCANS=1132 42.034527 330.633514 55.05463 1505.785645 56.049698 2066.554688 82.065712 1114.738281 84.081062 14326.432617 84.088509 245.658127 119.061378 304.664398 147.055695 4400.129883 147.662979 27.566507 151.055099 112.94767 152.062988 1695.070679 152.903198 42.110294 153.037628 80.147484 153.07019 76962.109375 153.084488 640.603577 153.779968 11.122932 153.785812 26.554125 153.8573 11.199164 154.294586 18.199797 154.407745 24.950367 154.534195 29.856354 154.632629 44.990402 155.722168 38.384514 175.050171 2777.425537 185.071625 85.364174 206.092804 2555.245361 206.106293 61.688385 230.128769 4301.90625 258.123932 1948.420776 272.139252 426.945221 289.166382 14596.011719 289.183258 40.048412 442.226135 93.950089 END IONS BEGIN IONS TITLE=CCMSLIB00016265070 PEPMASS=425.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sergolexole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CCC(OC(=O)C2CC3c4c5c(cn(C(C)C)c5ccc4)CC3N(C)C2)CC1 INCHI=InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3 INCHIAUX=RJBJIKXTJIZONR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265070 SCANS=1133 42.033604 43.390057 43.054146 27.605604 44.049789 4239.838867 44.056206 87.738556 44.065952 63.80405 45.033493 39.849419 55.018787 115.043648 55.055031 70.938934 70.065552 1226.433472 71.049469 16.893005 73.029083 46.944172 79.05394 155.215424 81.06987 1072.580811 81.076378 31.124321 82.065994 146.829086 96.044861 1274.808472 98.060448 373.248352 114.055138 1369.857544 114.060028 54.117664 114.066292 10.972264 117.057571 37.204426 128.07077 660.911438 130.066437 343.891724 141.068497 152.395309 143.085556 312.438293 144.085251 19.923332 154.065201 563.876343 155.073196 573.140076 155.088028 57.105953 156.080933 262.617126 158.096741 69.245995 165.069427 253.535019 167.07399 255.223633 167.086105 111.073357 168.080505 1378.624756 168.088303 53.768974 169.078568 35.496391 169.099854 37.794708 170.096558 1387.882935 172.111267 386.761505 180.079544 279.099091 182.095734 648.325134 192.079269 33.76638 192.083771 73.941818 193.088013 27.702568 194.097412 519.313049 196.111816 864.405701 197.107285 27.958666 198.128159 42.005226 200.142822 217.908936 209.083649 122.630753 209.116669 75.115273 210.090439 307.674591 210.127762 1033.289551 212.143066 945.816284 222.095612 24.124329 222.108475 27.843313 222.127441 155.637283 223.075577 47.802685 224.142639 98.878723 227.094101 92.359062 228.100937 184.228226 228.104919 79.86441 234.126419 40.02861 236.143509 597.323059 238.150757 36.451035 238.158676 1617.020142 240.101242 267.634888 252.137894 1358.846313 264.133209 58.907539 264.139282 127.711533 265.146118 81.902237 266.152771 44.001884 267.186157 412.771027 270.148499 3898.799072 270.162628 43.276817 270.173584 17.620138 277.170685 82.56707 282.149841 934.317444 295.181885 633.290344 295.199219 50.053379 311.172821 36.744324 312.172882 21.474195 313.168182 27.640841 313.178223 89.294769 313.19165 28248.693359 313.211884 57.185017 313.218384 25.050489 313.237518 19.251455 313.481262 12.926332 314.169586 27.923395 314.209229 97.612396 314.216766 32.642643 314.22348 68.28624 314.357025 10.57813 314.420319 30.959913 314.465332 16.356218 314.472015 10.183578 314.691895 32.260273 327.207214 614.596069 425.280579 1972.412109 END IONS BEGIN IONS TITLE=CCMSLIB00016265071 PEPMASS=358.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=73694-50-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O INCHI=InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3 INCHIAUX=CSSJMOBIYDNDEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265071 SCANS=1134 39.022926 142.909729 41.038868 364.422943 41.046471 21.035292 43.017948 45.44503 43.054623 321.081696 51.994011 31.745193 54.228249 24.886967 55.017467 20.897991 55.054325 66.960098 57.070152 1699.276733 57.076862 26.871578 65.038399 135.681061 67.054092 155.907639 77.039207 363.50705 78.034737 30.68502 79.054291 663.384888 80.050873 109.817932 81.057251 253.459183 81.069504 59.782101 91.054054 1745.348145 91.062965 49.289158 92.047592 28.116932 93.069984 58.73246 94.065033 305.159485 94.075233 37.583447 96.081184 332.400024 103.054253 77.676163 104.061974 121.041023 105.070374 2984.149902 105.077057 72.744003 105.083389 23.362286 106.065697 1389.027466 106.077454 43.888783 107.085968 45.099514 108.044655 167.764999 108.07592 48.610512 108.080994 1133.021484 109.082237 44.668987 109.092842 35.342503 110.060631 185.722809 115.053482 41.280746 117.070206 820.978516 118.065781 42.343239 119.077049 40.170368 119.085716 8268.905273 119.092606 21.439539 119.098206 94.947624 120.080803 23.773178 122.05983 323.324127 123.068085 1301.502686 124.075882 6967.314941 124.087807 142.512039 126.054558 37.648499 131.089905 27.767279 132.078766 49.27602 133.051987 33.644524 133.100616 120.040886 134.060394 2301.149414 134.069839 54.67231 136.07608 2331.614014 138.055222 672.472107 140.073166 33.033459 141.069214 36.471382 147.067886 110.271584 150.055359 678.242188 152.070847 9863.529297 152.080658 82.993034 153.064697 27.281929 154.082306 45.773903 154.089676 26.873995 159.114456 28.216761 160.076309 27.645908 161.081802 23.127878 161.132568 7055.619141 161.144424 79.240784 161.151596 35.198513 162.128006 26.995792 166.049591 38.025555 167.084366 49.077358 178.082153 24.840729 178.087418 22.300125 179.085175 27.886848 191.093521 31.274191 206.08194 121.936218 209.097778 31.337721 209.128586 25.609386 210.090576 290.500885 223.094345 36.78817 223.100327 86.315216 223.137909 29.624847 224.105759 186.628448 236.10701 30.607662 237.115051 39.46175 238.123672 260.204315 239.121155 33.450741 239.130524 337.059204 250.045807 26.326178 250.117325 20.0301 251.131119 38.204685 252.137268 29.653509 252.176239 25.641445 253.141678 142.775314 255.12706 32.801678 256.131073 42.636112 264.101471 45.432404 265.110443 252.160065 266.153809 999.481934 267.16153 1283.124146 267.1716 33.547356 270.189026 37.568729 280.167175 22.181479 281.175568 30.87804 282.109192 22.489885 282.183746 131.917206 283.119568 135.864456 283.153442 55.671196 283.159515 189.847992 294.18631 868.341736 294.196411 20.689686 296.202301 494.690094 297.136841 246.647568 298.145996 36.713593 306.147217 21.846605 310.174164 21.643715 310.183105 115.053947 312.195953 1184.555908 312.214935 51.018402 322.176025 62.394455 322.182098 207.079315 340.167572 28.141735 340.176788 66.179054 340.191681 21658.341797 340.205597 38.813202 340.21286 87.832687 340.305847 21.365967 341.217194 29.954666 358.201538 431.437073 359.200226 52.041527 END IONS BEGIN IONS TITLE=CCMSLIB00016265072 PEPMASS=300.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cancer-Targeting Compound 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1 INCHI=InChI=1S/C15H13N3O2S/c1-15(2)9-20-14(19)18(15)13-17-12(8-21-13)11-5-3-10(7-16)4-6-11/h3-6,8H,9H2,1-2H3 INCHIAUX=OLHKCEIOFAUDPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265072 SCANS=1135 45.034382 75.818932 53.039021 55.166218 55.054031 428.954102 69.008339 371.650452 73.065376 104.900093 81.070206 37.239857 85.970947 26.694118 89.038322 221.144379 109.011292 38.19466 116.040977 55.333656 116.04985 2031.978027 116.059425 49.284843 129.045837 231.449417 131.061279 108.620987 133.011261 463.454132 141.071808 31.962255 146.00589 129.923508 156.055054 39.906212 157.039291 194.804596 157.044449 24.335379 158.005249 69.258369 159.01384 456.123627 160.021545 1339.123047 161.018448 109.532051 173.017242 249.509476 175.032669 47.255772 182.082977 55.544304 185.017609 72.481987 200.026672 55.05711 201.011658 268.943481 201.017792 61.383358 201.036041 294.155975 202.043167 465.33725 215.063492 61.800629 228.022461 6958.820801 228.039215 31.576061 228.049438 11.932714 230.017456 67.611771 246.034409 95.398109 256.091095 302.498169 300.079346 383.761627 301.084381 21.896456 END IONS BEGIN IONS TITLE=CCMSLIB00016265074 PEPMASS=410.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fanapanel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25) INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265074 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265074 SCANS=1137 145.068481 54.358456 157.076065 64.757195 176.06105 97.833107 180.068405 55.090168 184.087769 78.786591 188.06189 82.581284 190.077606 47.893974 202.078018 110.459534 212.082306 269.495514 228.074875 321.348541 232.088684 101.743164 242.072815 138.335449 252.059036 62.400654 252.094589 198.479645 254.053146 203.742661 256.069916 285.114899 260.084717 98.803787 262.079407 59.476742 272.099701 343.87381 280.089935 169.09404 284.062042 94.354813 288.006592 84.270393 295.078186 61.218906 300.095001 360.515381 304.047882 179.516754 308.023712 97.856705 308.088745 54.315411 324.021423 55.096218 328.030182 668.434631 342.063354 124.338638 344.061615 329.211914 346.040924 1468.186523 346.053558 107.457138 348.034821 728.186218 364.066711 117.548218 366.046509 322.237823 372.057434 1266.337646 390.067291 2079.729736 392.063538 2032.753418 392.082031 56.409706 408.057465 68.51931 410.0737 2964.675781 410.100433 65.732903 END IONS BEGIN IONS TITLE=CCMSLIB00016265075 PEPMASS=324.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mepixanox [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1ccccc1o2 INCHI=InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3 INCHIAUX=PYSOHOOUXFWCFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265075 SCANS=1138 51.023197 73.006523 53.002834 118.579239 56.049702 134.522934 65.038727 61.989864 77.038712 296.418213 84.081352 393.012115 84.52565 12.533107 89.039215 704.283691 91.055031 255.351303 105.033585 231.037003 115.054482 71.806763 116.026123 169.293488 118.040848 55.267807 119.049759 17.924747 121.02771 249.611191 127.053055 187.905289 128.060516 45.318439 129.070282 21.782148 133.029648 470.694153 141.069382 60.393063 147.043365 87.785278 151.041031 41.282497 151.05455 453.841461 152.062042 2967.9104 152.080872 59.131851 152.859528 21.696524 155.049652 259.480316 155.06163 74.742401 155.084564 288.384644 165.070099 419.598358 168.054825 226.261139 168.063278 43.627605 169.062607 45.362896 180.057968 621.764038 181.041351 51.424427 181.054092 72.923164 181.064697 10277.476562 181.080719 83.782471 181.092529 26.888893 183.066299 35.402325 183.080338 312.328979 184.047455 90.232628 184.055191 47.522793 185.062317 209.646194 193.063583 187.161469 196.052795 270.87442 208.050461 282.732483 209.048828 95.632416 209.059753 29401.466797 209.069595 89.232895 209.07518 285.497009 209.170486 10.785372 209.864838 10.577933 210.018326 16.153465 210.416656 17.848 211.043182 46.049198 211.075272 4483.650391 211.086975 68.958145 212.481339 22.897839 224.048599 32.637798 227.068604 175.93457 237.055817 41.979221 237.066177 429.351135 239.000473 41.037872 239.035095 51.857014 239.053131 128.508102 239.070175 48729.078125 239.08934 375.419373 239.282501 16.434137 239.527481 35.733212 239.688232 13.980458 239.802277 20.577419 239.909592 10.224815 239.919525 29.435438 240.062286 98.124474 240.309937 23.674784 240.322739 12.274325 240.385651 17.232367 240.479568 11.2241 240.653168 12.577257 241.557556 16.48834 324.161438 61.025295 END IONS BEGIN IONS TITLE=CCMSLIB00016265077 PEPMASS=503.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL18872 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1 INCHI=InChI=1S/C28H34N6O3/c1-15-19(17-9-5-7-11-21(17)31-15)13-23(25(29)35)33-26(36)24(34-27(37)28(3,4)30)14-20-16(2)32-22-12-8-6-10-18(20)22/h5-12,23-24,31-32H,13-14,30H2,1-4H3,(H2,29,35)(H,33,36)(H,34,37) INCHIAUX=RVAXPKJGCHKWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265077 SCANS=1140 58.065254 11729.126953 58.075256 146.077133 58.642292 72.301453 69.033508 115.181519 85.076355 807.594604 99.055771 148.392502 113.071167 5201.222656 114.06826 61.04483 117.058182 85.444298 127.087448 63.849834 129.070953 251.379196 130.065384 9420.928711 130.075394 79.975853 132.081284 1794.219116 143.072083 102.595718 144.06752 52.349949 144.081177 22804.316406 144.094864 167.269379 144.10965 49.884243 145.075562 86.30291 145.210419 26.27244 146.096603 2569.655029 155.086456 14.947072 156.011002 30.890402 156.080963 13483.269531 156.091568 199.116821 156.098099 108.702019 158.096054 3540.826904 159.101715 216.888351 160.075989 47.016434 171.090149 267.952362 172.09938 12073.874023 173.098389 163.351685 173.120026 178.969055 174.209503 11.268542 176.630615 10.495009 183.092682 99.525429 184.075989 1198.856567 198.126358 160.281296 201.102188 7386.632812 212.103897 80.626198 213.102692 16.619455 213.138565 451.42984 218.127899 1175.491089 219.123337 51.316944 224.109634 51.214531 230.128036 138.943069 241.133499 395.960144 258.123016 437.580078 258.139587 37.401535 258.160309 9407.050781 258.182678 46.594517 286.154327 847.272827 343.179108 73.600166 355.176147 51.988354 373.198364 67.076035 373.203491 228.836151 373.22702 52.463398 401.193054 144.683716 END IONS BEGIN IONS TITLE=CCMSLIB00016265078 PEPMASS=441.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1210608-43-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32) INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265078 SCANS=1141 67.054626 95.052834 70.066315 78.692192 80.049263 101.976723 84.080597 64.597626 96.023766 169.868469 110.098755 105.884682 117.058319 50.493816 119.059387 75.196419 120.077873 66.561081 121.040787 128.915543 130.06662 66.133484 131.061462 46.301037 133.077621 221.786102 134.098358 88.386688 145.075729 240.236298 147.05751 167.388062 157.093033 64.260742 159.090729 124.247276 160.064133 95.814529 172.114609 241.363892 173.07048 355.942352 187.1241 258.514435 189.137863 184.866211 190.046341 431.172424 208.034393 213.689194 208.042664 55.383301 210.05217 2466.644287 210.067383 95.127045 215.117447 1067.376099 232.144623 640.662354 236.033188 94.594818 330.084229 326.896118 382.116821 123.815331 404.158936 319.86084 406.153076 289.05661 424.163971 7456.212402 424.194824 72.771217 441.19046 3747.208496 442.216705 29.003668 END IONS BEGIN IONS TITLE=CCMSLIB00016265079 PEPMASS=544.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tachykinin angatonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)N1CCN(C2CN(CCC3(c4cc(Cl)c(Cl)cc4)CCC(=O)N(CC4CC4)C3)C2)CC1 INCHI=InChI=1S/C24H35Cl2N5O3S/c25-21-4-3-19(13-22(21)26)24(6-5-23(32)30(17-24)14-18-1-2-18)7-8-28-15-20(16-28)29-9-11-31(12-10-29)35(27,33)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,27,33,34) INCHIAUX=OQXJUJDDCWHRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265079 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265079 SCANS=1142 38.014893 55.553055 42.034035 192.3069 44.050186 118.971169 53.038349 78.921501 54.033798 11.558928 55.018246 405.435699 55.054726 2244.547119 56.0499 1272.133423 58.066017 527.650024 58.075401 35.815323 67.04232 190.315308 67.05378 96.170876 68.049797 469.993195 70.065338 1809.010498 72.080574 91.898483 79.054581 214.618881 80.048615 250.868225 81.06958 247.256653 82.064926 3368.468506 82.071457 36.865753 83.060745 502.799683 84.045181 129.658844 84.080956 1850.906616 84.09005 51.650665 85.077347 342.662079 94.065643 212.600586 96.067383 170.929672 96.081039 347.544037 97.069168 27.340019 97.076439 1534.201782 98.059845 83.627777 98.096481 76.945312 99.09198 5350.15332 99.099083 57.415112 109.091171 29.205433 110.060928 113.427063 110.083862 352.401642 110.097206 458.399841 112.112381 40.585335 113.107346 1115.701782 122.093979 22.164183 123.092102 509.696381 125.107582 11039.352539 125.116486 89.183075 126.091415 62.511219 136.075546 69.005844 136.113235 72.302826 149.038483 583.262695 150.036713 35.777821 151.0336 31.103899 158.976517 395.423767 160.974243 181.144043 164.039093 44.694683 178.064789 2996.52002 179.063538 99.267937 180.060532 177.070007 192.053024 34.692204 192.078796 245.047852 200.008804 37.064079 204.080414 625.900452 211.007294 103.769524 213.002686 45.21339 226.016846 25.291418 227.014633 26.085684 242.013 33.292629 242.032089 49.573071 243.015182 48.026917 244.009552 41.859913 254.04895 41.876274 256.045319 77.22879 266.049652 66.890274 268.029388 95.656181 270.025482 34.009945 270.044159 905.362488 272.040253 431.411102 278.052155 53.321514 282.044922 134.531021 284.043915 28.318094 284.05838 108.002205 286.058807 45.356174 296.060211 202.228561 298.057892 119.343933 306.082825 46.536526 310.062195 61.288128 322.076569 325.193115 324.073669 119.050621 324.092346 1832.236328 326.075867 48.805038 326.089355 1541.87854 343.116364 23.326406 353.117584 322.113647 357.110199 38.429192 379.128387 167.377991 379.135651 315.485901 381.133057 346.960938 465.088928 14.614383 465.198944 105.473495 465.21875 10084.575195 466.244507 79.888054 466.608063 11.581473 467.215912 8417.506836 467.9935 16.990978 468.081512 15.184346 544.192566 141.903793 546.187134 35.247463 END IONS BEGIN IONS TITLE=CCMSLIB00016265080 PEPMASS=338.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Voxelotor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1 INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3 INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265080 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265080 SCANS=1143 77.038521 524.716919 77.044876 63.359005 78.033348 84.457954 79.044891 39.956623 93.057961 68.059189 102.046478 88.845062 103.054031 1286.674561 103.061737 104.44915 104.049927 300.317078 114.03405 60.478405 117.056808 69.802299 118.05294 313.830231 118.065353 176.218002 128.049988 380.523865 130.050385 46.5112 130.065399 4889.475586 130.078781 40.97448 131.060928 3182.835449 131.076996 24.342789 139.040817 35.273609 141.044815 256.408478 142.05545 76.279404 145.077286 198.58284 146.059296 25.630863 157.063141 123.737457 158.071472 9853.203125 158.089188 31.913828 159.054688 87.061371 159.070099 252.056107 160.087952 77.780388 181.072159 15.889484 183.032776 55.562099 186.101089 332.800446 186.108566 75.540253 200.118164 113.519699 END IONS BEGIN IONS TITLE=CCMSLIB00016265081 PEPMASS=493.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BGC-20-1531 (free base) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cnc(-c2ccc(OCc3c(C)oc(C(=O)NS(=O)(=O)c4ccccc4C)c3)cc2)cc1 INCHI=InChI=1S/C26H24N2O6S/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=IXDVRRPNWPOPGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265081 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265081 SCANS=1144 43.018867 147.829346 51.022381 61.836468 53.039631 88.017685 65.038681 407.918488 69.033249 52.93351 77.039078 223.952347 79.017258 158.39888 80.026382 76.167725 83.048149 82.0336 91.054115 5598.813965 91.062263 172.846054 92.053322 19.148634 93.033981 207.848297 94.041367 393.29541 95.048843 491.993408 96.044357 78.291023 98.033066 60.124866 106.066063 554.281982 107.05011 90.90654 108.047935 71.644608 108.057945 375.767303 110.03418 62.210869 110.058449 40.663525 111.026566 593.042542 111.043724 609.343811 113.021996 34.645969 119.049873 82.707672 119.059998 158.900986 120.044327 677.207275 121.028702 1213.439575 121.041214 30.358978 122.037239 246.815231 130.063431 173.976212 131.0495 74.47654 135.02504 21.506313 136.020554 77.30024 137.046875 259.940643 138.05513 599.845825 139.02037 207.270584 139.038559 237.493027 140.030518 106.255157 143.085327 14.280939 146.098892 55.338745 147.067657 197.616928 152.034729 657.778625 152.063278 24.318863 154.033081 49.343994 155.016083 775.844971 155.025131 14.633372 155.086655 296.345612 158.057755 105.440735 158.063919 260.873322 159.068069 2773.303467 160.052963 102.525253 160.075516 236.554596 160.087646 20.824806 166.077759 32.191391 168.057495 49.015877 169.050507 61.318832 170.059998 125.93 172.077499 171.253311 173.026138 33.223694 173.042221 56.473675 173.083389 2171.755859 174.100159 39.079941 183.080734 554.550232 184.074493 64.345428 186.053894 191.602478 187.063126 2374.24585 200.069824 283.34314 201.078461 3372.885498 201.099945 57.576923 201.968719 28.988934 202.073212 87.162346 202.086166 49349.773438 202.097412 66.721985 202.104843 298.226746 202.224197 17.689289 202.244263 26.139097 202.497406 16.558455 202.505295 16.818068 202.834503 20.114737 203.051605 32.271027 203.10083 44.333023 203.228592 21.081266 203.265518 21.198183 203.310562 30.083124 203.330826 17.038137 203.4319 23.462938 203.793961 30.876703 203.890701 20.556883 204.145676 15.082377 204.275848 16.405586 204.358917 15.231283 204.781876 14.912241 218.016083 18.710024 229.033066 57.780106 238.122833 33.820335 250.117828 49.55241 251.097015 53.894203 252.1017 193.368271 253.110306 29.422302 266.117798 184.797592 276.099182 112.328239 279.088898 50.09277 280.095184 46.141682 292.063812 2875.253906 292.083862 30.450495 293.063599 100.347115 294.059448 85.704376 294.112732 3543.508301 294.129059 29.692009 296.129944 189.948364 297.13385 90.528214 321.124847 1042.358154 321.135193 90.311119 322.107635 3419.415283 322.13562 34.560776 322.149719 44.142387 341.122223 40.135387 493.142975 3169.241699 494.164398 74.441864 495.16507 25.502502 END IONS BEGIN IONS TITLE=CCMSLIB00016265082 PEPMASS=453.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=138046-43-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1 INCHI=InChI=1S/C31H36N2O/c1-21-16-22(2)30(23(3)17-21)32-31(34)33(27-11-6-4-5-7-12-27)20-24-14-15-29-26(18-24)19-25-10-8-9-13-28(25)29/h8-10,13-18,27H,4-7,11-12,19-20H2,1-3H3,(H,32,34) INCHIAUX=FMLJREWZCZHGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265082 SCANS=1145 28.228926 35.830357 39.278786 12.39097 45.033566 1282.398926 55.054459 920.041992 57.070286 29.226206 63.046291 21.966537 67.053337 75.741096 69.070641 80.995926 71.085579 49.465805 79.42971 18.049347 89.059807 603.483276 97.101677 1093.108276 112.112549 385.336578 112.118126 14.648911 119.08522 58.342014 121.087555 42.959293 126.127922 3226.864014 127.119728 38.797058 133.086914 245.641342 134.090515 79.865776 134.09639 61.964252 148.111801 56.008408 161.107269 62.517143 162.089905 47.829433 177.069458 123.396553 178.077011 3540.755127 178.091721 44.043636 178.998138 16.736835 179.00882 27.991945 179.024216 38.854183 179.06134 48.851212 179.08519 94678.578125 179.101349 1037.528442 179.115173 10.741382 179.195206 50.72998 179.204819 28.255054 179.285248 20.127352 179.47084 58.794613 179.479309 74.677132 179.716614 57.86544 179.745468 20.364115 179.884293 27.44742 179.894836 39.0256 179.921051 18.587969 179.949829 62.18264 179.958817 17.870564 179.990082 27.229834 180.004181 36.274933 180.050507 16.079767 180.120041 23.076519 180.13887 29.723577 180.259598 12.136982 180.278229 18.497683 180.301163 44.59005 180.309784 44.17477 180.349869 18.211016 180.376114 19.755747 180.388474 44.981987 180.396454 28.889397 180.576447 34.275848 180.768784 24.872398 180.787781 12.945285 180.878601 19.794884 180.891281 27.922588 181.098312 39.716137 181.25322 21.937681 181.468918 19.057085 181.626587 20.595461 181.707581 18.830509 191.116791 104.492142 194.098114 81.452682 205.07576 76.888512 275.210571 120.569382 453.29126 398.756104 454.293915 180.998383 END IONS BEGIN IONS TITLE=CCMSLIB00016265083 PEPMASS=329.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cPrPMEDAP [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1 INCHI=InChI=1S/C11H17N6O4P/c12-11-15-9(14-7-1-2-7)8-10(16-11)17(5-13-8)3-4-21-6-22(18,19)20/h5,7H,1-4,6H2,(H2,18,19,20)(H3,12,14,15,16) INCHIAUX=PDHWTDJKKJYOGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265083 SCANS=1146 39.021297 27.776026 41.279392 23.553141 43.017025 65.0495 45.035278 20.931271 46.96656 21.337032 58.06535 84.197876 64.977913 181.869736 69.045052 31.200367 82.039116 25.024517 90.993675 128.692337 94.989212 271.529144 95.059692 12.376921 108.043213 17.319208 109.050797 45.91457 113.00087 30.104574 117.022743 12.796697 121.051529 29.699617 122.07209 30.056934 133.048553 29.598841 134.045853 46.187141 134.050339 22.826616 135.065872 85.769104 138.064026 44.815674 149.082092 23.053867 150.062744 53.300255 150.066055 17.081802 160.062759 30.242729 165.07579 37.860703 173.070755 15.906282 173.083389 10.228252 174.075409 107.217339 175.097961 41.703995 181.028824 24.421267 190.075043 22.088251 191.104462 365.555328 206.092178 23.327929 217.118439 188.433685 229.049606 32.215477 231.134171 26.39905 233.115585 30.494686 235.128372 36.177212 247.129425 649.934631 248.13826 75.917511 267.07254 12.124352 269.0802 112.760239 281.091278 682.688538 282.102234 10.263811 287.09137 24.160994 293.083557 33.580196 293.092041 96.432365 311.101898 464.05423 329.112366 556.606018 329.126312 57.850121 END IONS BEGIN IONS TITLE=CCMSLIB00016265084 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sdz ICT 322 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12 INCHI=InChI=1S/C17H18N2O3/c1-19-13-6-9(7-14(19)16-15(13)22-16)21-17(20)11-8-18-12-5-3-2-4-10(11)12/h2-5,8-9,13-16,18H,6-7H2,1H3 INCHIAUX=NVYPANNIKFKQTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265084 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265084 SCANS=1147 42.032394 210.935699 44.048409 109.42691 53.038288 79.89682 55.052792 73.225212 67.040611 103.814011 67.05407 375.036011 68.04863 270.104309 70.064766 145.507019 72.043777 515.979797 77.038452 90.689575 79.054214 283.086029 80.049126 50.708771 81.033577 364.896912 81.056717 117.728096 81.069618 310.538849 82.064545 503.48941 89.038734 1255.544556 93.057701 103.329094 93.068306 71.757492 94.064476 562.800476 96.080353 93.250244 97.052025 544.635864 107.046967 61.196468 108.080902 429.508545 110.096298 4304.814453 116.04924 7616.07959 116.059288 67.913635 117.059837 88.612511 120.081467 100.040565 138.091095 3698.73584 144.044189 28899.830078 144.056778 223.598465 145.281357 23.388704 156.101746 11678.982422 299.13855 2121.44458 300.140106 140.610596 END IONS BEGIN IONS TITLE=CCMSLIB00016265085 PEPMASS=587.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162923 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C30H43BrN4O3/c1-4-15-35(16-5-2)30(37)28(32-29(36)25-9-11-26(31)12-10-25)23-24-7-13-27(14-8-24)38-22-6-17-34-20-18-33(3)19-21-34/h7-14,28H,4-6,15-23H2,1-3H3,(H,32,36) INCHIAUX=VLPGPEYTHBLOPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265085 SCANS=1148 40.92424 14.852881 41.037117 30.907984 42.03236 174.55983 43.053009 12.989858 43.053677 64.838737 44.047859 58.647549 44.056747 25.638851 56.04908 178.454727 58.064701 580.692444 60.079956 585.041931 60.084064 66.259384 60.090878 20.71998 61.075775 29.677401 61.777618 23.996435 70.064598 3867.313477 70.070839 40.147697 71.060677 34.257515 71.071632 190.735626 82.063599 49.886971 83.060234 14.501629 84.080475 734.515686 85.076241 205.503967 85.090103 26.663897 86.060295 24.771194 86.096375 471.885712 86.100693 38.22477 96.080681 83.566452 97.075661 130.179413 98.083771 1427.869263 98.096161 1061.756958 98.103989 83.178932 98.109253 30.877258 99.112228 25.961931 101.05732 38.530251 101.107162 322.438599 102.127586 15138.69043 102.137329 102.807289 102.141769 43.075764 102.207413 11.996165 102.538963 16.54812 103.123474 26.342276 103.137833 13.188754 103.864151 12.847919 111.091438 147.352936 113.107239 6779.430664 113.117783 114.26152 113.124298 38.079132 113.89399 11.038591 114.104721 125.897003 114.115921 44.325787 124.098991 26.022371 127.122932 139.998962 133.061386 54.612576 139.123489 255.732239 141.138641 5542.674316 141.147644 55.752853 141.153625 92.54789 141.161621 27.354467 142.134476 63.296726 154.948517 74.964142 156.123901 16.666378 168.965256 672.080383 170.962677 760.082703 182.943497 2135.092285 182.95813 58.467579 183.953278 44.251118 184.942078 2387.493408 184.953598 113.341667 216.127151 20.548698 220.134888 30.81181 247.180801 21.677652 248.185074 38.343098 257.152893 20.072378 261.196136 204.620056 261.19986 20.738298 272.174194 662.937683 273.174347 21.202829 274.19455 114.836617 277.18454 24.495321 277.191772 1300.74231 277.212585 21.027544 305.185486 38.736328 360.303284 10.279305 401.087006 39.7393 442.133881 68.902901 442.149017 558.675598 444.147278 709.142029 445.157837 21.253651 458.144257 4817.183105 458.174377 53.55764 459.128479 42.902687 459.19046 15.301062 459.827728 22.43244 460.103943 21.126963 460.123138 54.553734 460.141815 5536.131348 460.162292 137.449783 460.177094 16.338379 461.149994 123.7938 461.218964 22.8673 461.727081 13.924123 462.1539 13.987206 486.138458 4395.848145 486.160065 64.024765 486.167816 12.770888 486.179871 18.445793 487.167877 33.785793 487.177856 20.067066 487.237579 19.327913 488.136719 5365.679199 488.195007 21.695368 489.144623 32.707493 489.166626 34.511185 489.172211 12.813177 490.130646 26.694307 587.259277 1542.687866 588.24762 23.948097 588.289673 44.547897 589.256958 1879.052002 589.312195 29.669985 590.264709 260.325409 780.717651 16.547546 END IONS BEGIN IONS TITLE=CCMSLIB00016265086 PEPMASS=416.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NNC45-0781 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2 INCHI=InChI=1S/C27H29NO3/c29-22-10-13-24-26(18-22)31-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2 INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265086 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265086 SCANS=1149 39.021439 166.49324 41.023777 43.85231 41.037998 237.113251 42.032391 177.386765 43.040424 588.359985 53.007504 29.630316 53.036709 38.65358 54.032814 148.19278 55.047661 38.17907 55.05352 2109.258057 56.048687 8105.844238 58.065651 188.332214 68.049019 88.785774 69.069595 1340.522461 70.05114 25.236261 70.064484 9960.726562 71.078293 20.727428 71.084877 48.679363 72.079544 461.673248 72.086052 117.857216 77.03894 41.302219 79.053276 60.488651 81.069778 44.079685 84.080498 376.357605 91.054077 6495.52832 91.065834 82.054916 91.974037 42.522861 96.081001 938.540955 98.048256 29.360832 98.07296 57.705238 98.096512 28612.412109 98.107117 189.380768 98.115326 46.503208 98.384804 14.308914 98.61956 19.4842 98.733452 13.896204 98.945641 20.118099 99.298576 14.166636 99.716209 20.628372 103.053802 148.728745 105.032867 81.881752 115.053955 295.031372 121.03009 23.717154 121.06353 230.156815 123.044434 250.633606 129.068298 44.697395 133.064743 13.229032 141.068069 29.688612 147.044495 319.855591 167.085083 41.407051 178.077591 70.649422 179.085953 29.871553 192.137817 711.301941 197.060455 271.666199 210.068207 19.254284 211.113449 74.394699 223.073776 48.909225 224.086792 86.698326 225.08284 93.807091 225.091599 1855.454834 241.086655 139.984543 312.159515 166.293594 317.119659 84.048004 345.148895 117.50174 414.210754 15.087865 416.222076 10639.349609 416.248566 43.767647 416.26236 16.575268 END IONS BEGIN IONS TITLE=CCMSLIB00016265087 PEPMASS=477.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arbidol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12 INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3 INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265087 SCANS=1150 46.064041 2144.730713 143.071777 33.761547 144.080231 176.599487 159.068237 247.279388 172.074051 386.215942 215.057693 116.595184 250.988846 101.280365 250.996613 182.191132 252.994431 128.238449 264.973206 31.311211 265.98056 322.462677 268.985107 83.32029 277.974335 147.610962 278.97226 199.547028 278.988556 5810.367676 279.000244 33.745193 280.986633 2813.321777 281.009766 55.307449 293.976471 6571.359863 293.999359 98.180794 295.973083 3475.354248 296.971802 81.022469 322.008698 767.463074 322.024811 75.552353 323.014709 8644.351562 323.029877 224.833435 324.005707 424.919434 325.013367 2915.925781 352.101715 62.58873 388.000275 5377.277832 389.997803 3457.984375 432.026794 6977.55127 432.053192 84.405716 434.024261 4285.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016265088 PEPMASS=489.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Israpafant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc(CCc4ccc(CC(C)C)cc4)c3)-n12 INCHI=InChI=1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3 INCHIAUX=RMSWMRJVUJSDGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265088 SCANS=1151 43.052616 169.512894 57.043816 231.63089 57.068478 207.335068 77.037582 155.723221 79.053619 394.286652 80.048805 714.456665 84.05603 567.887024 91.053841 4271.48584 96.002747 1133.591797 103.05249 167.500305 105.069878 9881.858398 108.056061 960.853882 109.051338 503.794495 110.072037 324.738037 117.069733 364.867828 119.085999 813.134277 121.011734 67.259712 123.014145 974.080994 126.016884 60.729225 128.061646 329.730438 131.085403 152.30629 137.042511 135.964111 138.010742 783.262207 140.007629 96.28833 145.101791 1295.406372 147.117264 5795.114258 159.117599 77.644531 161.043777 85.886604 161.133469 254.322693 161.140549 70.609169 165.035004 241.905991 174.050171 156.547073 180.08287 91.042297 183.117416 61.241467 191.051392 244.967133 198.038239 100.219421 203.090866 64.536728 204.058243 135.927628 205.068039 554.955322 217.994339 71.157639 224.039856 743.699341 224.055145 78.65905 231.070206 437.09964 238.067307 210.049606 245.01506 64.536728 250.056717 121.691597 251.062912 119.70269 259.008118 381.232941 259.022064 899.157227 261.007507 76.067642 265.069214 97.05056 266.073792 300.649475 272.086487 230.26268 273.039642 551.159546 273.090302 479.61087 274.117279 62.584774 275.033936 203.990768 275.054199 68.152557 278.087433 115.649055 285.085327 95.987633 285.092041 137.660507 286.028717 230.450058 290.074402 513.407593 291.082825 3774.145996 291.09671 151.255157 292.071381 78.561661 294.093079 146.535172 296.079071 118.286858 296.087097 155.785614 299.028046 513.876953 300.035645 3595.700439 305.159607 60.231815 306.091187 125.361343 307.100861 1277.828003 309.088531 905.101624 311.102234 120.441689 312.042542 70.778152 314.06308 367.546356 324.034576 154.363724 325.044464 1544.352417 326.051514 6974.781738 326.071625 157.723862 327.047455 8106.797363 327.059296 932.070007 329.044556 1449.800781 329.14209 64.298576 341.062317 211.646439 342.070648 2451.099609 343.063568 188.644226 352.185547 796.049133 352.205872 93.625526 378.18573 505.79187 381.125458 547.877625 382.112701 148.417679 391.118561 178.294617 395.144653 995.941956 396.164856 82.271835 399.13562 110.63623 406.110199 75.660652 406.138092 3775.641357 412.144501 101.230446 412.183899 206.105118 413.192474 627.175964 420.154175 534.038696 421.150299 2688.645508 421.24057 111.818146 423.149506 406.09491 431.133636 292.529144 433.137543 65.328064 436.184692 1668.113892 437.191101 2081.618408 441.186005 101.575073 446.143341 1027.489136 447.152496 3710.310791 453.212219 511.347961 453.227356 84.941078 455.199188 1647.292358 457.136871 515.837891 457.191437 211.800476 461.182922 523.212952 472.161438 19858.021484 472.306244 70.806549 473.192963 143.857681 487.167145 361.90976 487.173889 121.177498 487.361816 2511.364014 489.187592 24664.371094 489.216095 168.340683 490.351624 66.32814 END IONS BEGIN IONS TITLE=CCMSLIB00016265089 PEPMASS=274.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mopidralazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C)n1Nc1nnc(N2CCOCC2)cc1 INCHI=InChI=1S/C14H19N5O/c1-11-3-4-12(2)19(11)17-13-5-6-14(16-15-13)18-7-9-20-10-8-18/h3-6H,7-10H2,1-2H3,(H,15,17) INCHIAUX=JBVCSNJKVNKDHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265089 SCANS=1152 53.039963 90.296822 54.034397 266.408234 68.050644 134.602631 79.028755 212.137955 94.064735 228.293472 123.066566 97.515884 124.075615 3986.971191 132.056671 113.542435 139.956787 10.425795 151.087357 460.459442 179.092056 76.01944 END IONS BEGIN IONS TITLE=CCMSLIB00016265090 PEPMASS=373.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=glafenine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC(O)CO)c1ccccc1Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) INCHIAUX=GWOFUCIGLDBNKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265090 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265090 SCANS=1153 246.080048 782.026306 281.048096 85970.6875 281.606995 32.8353 283.044891 9488.670898 373.093811 3439.002441 END IONS BEGIN IONS TITLE=CCMSLIB00016265091 PEPMASS=280.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etheofazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(N=NN(C)C)nc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C11H17N7O2/c1-6-18-7-8(12-10(18)13-14-15(2)3)16(4)11(20)17(5)9(7)19/h6H2,1-5H3 INCHIAUX=OAQSALGVFQVOGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265091 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265091 SCANS=1154 39.023827 113.771988 41.039143 227.483322 42.03434 976.454773 44.049503 85.390541 52.018448 387.179504 53.013908 1439.435425 54.034096 6212.799316 56.050137 528.385071 58.028652 176.1595 66.021217 1326.873169 66.033409 853.778625 67.004654 73.588226 67.029396 3979.373535 67.034927 154.562164 67.041786 308.974518 68.049736 2689.716553 68.062851 55.597328 68.144997 18.120071 69.044975 2368.2146 70.066246 130.249237 78.033646 933.968994 79.028915 794.959351 80.048264 262.914429 81.044868 8173.078613 82.029976 208.097046 83.059654 88.978775 92.049103 108.357185 93.044609 1732.216553 94.040009 4486.026855 94.052017 486.114563 95.023872 292.132202 95.060539 6187.921387 96.055084 191.132202 105.044716 1149.580933 106.040314 307.620361 107.047958 3431.143555 108.033218 130.540939 109.040199 239.25679 110.07093 360.720428 111.018715 58.784119 119.047981 109.396606 120.056046 1169.477051 121.038177 124.53791 122.071205 11808.655273 122.079216 171.323822 122.090057 55.750759 123.055 961.936401 132.055298 274.332916 134.036804 130.895096 134.071198 442.612488 135.042969 4961.51416 136.050674 262.746307 136.087494 552.15094 147.067261 317.912048 148.051132 536.391113 150.066391 2593.989746 152.045181 294.449951 163.03833 181.516678 163.061905 346.954498 163.096375 208.705276 166.061584 916.19342 179.093155 158.452988 180.078339 196.565201 192.063324 1476.767944 207.087326 6258.727051 END IONS BEGIN IONS TITLE=CCMSLIB00016265092 PEPMASS=489.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ILORASERTIB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2c(-c3ccc(NC(=O)Nc4cc(F)ccc4)cc3)csc2c(-c2cn(CCO)nc2)cn1 INCHI=InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) INCHIAUX=WPHKIQPVPYJNAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265092 SCANS=1155 45.033436 125.788498 69.045067 314.513428 95.060677 230.519562 107.060768 110.362083 112.056595 158.461426 125.07103 155.840118 281.084503 86.613121 320.096191 27.320358 334.068207 21.28834 334.075409 477.886078 343.064301 88.291412 346.070343 80.35878 346.080414 162.69223 352.122986 6089.116211 352.158325 52.539982 355.118744 81.999138 361.07431 290.992523 378.102417 50890.894531 378.126862 756.973206 378.262299 18.308371 379.274719 22.763126 380.152069 67.917122 433.539062 52.801872 489.150513 7508.916992 489.178253 74.542633 490.192444 82.825089 490.216187 56.782001 496.204071 23.978807 END IONS BEGIN IONS TITLE=CCMSLIB00016265093 PEPMASS=427.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fevipiprant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26) INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265093 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265093 SCANS=1156 43.019066 86.371971 81.068863 16.794003 123.042915 30.61647 144.06897 122.313446 145.075821 17723.087891 145.082932 115.93409 145.088898 106.886024 145.09906 74.930725 145.949646 15.063547 145.991714 13.797697 146.071594 231.731735 146.38913 11.903752 175.035294 276.931488 183.059891 28.219912 189.065674 65.988106 190.073654 1895.734741 203.079697 18.472647 225.071442 23.781214 249.083099 71.527016 268.083466 73.77932 327.080627 10.905072 328.067261 280.871246 328.079468 88.266159 328.088806 28.188406 328.100739 848.220459 333.049866 90.658333 347.05542 39.304325 347.065948 1446.05481 347.079102 95.541229 348.060455 110.46994 348.065704 69.346451 348.107361 183.036499 356.085419 137.20755 361.074768 59.450302 361.089691 46.218445 362.084198 40.1199 363.095703 66.068176 364.098328 18.86282 367.077332 31.156725 369.083008 37.535213 381.088501 687.384338 382.08725 40.040665 387.082489 175.175507 407.086853 7694.425781 407.116058 24.25856 409.08374 236.391251 426.245667 41.774296 427.093079 10991.297852 427.115143 73.940979 428.127533 24.997982 429.083191 69.831177 END IONS BEGIN IONS TITLE=CCMSLIB00016265094 PEPMASS=342.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=116686-15-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3 INCHIAUX=DIIYLGZNZGPXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265094 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265094 SCANS=1157 43.018471 514.426758 79.042274 85.772583 91.054817 78.596512 108.04528 244.887924 198.021332 87.373459 221.064468 1269.927124 248.052124 602.584595 263.0737 48.510246 344.12262 140.382797 END IONS BEGIN IONS TITLE=CCMSLIB00016265095 PEPMASS=275.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adelmidrol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19) INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265095 SCANS=1158 43.018372 101.662811 44.050068 6583.3125 44.056305 305.870575 45.033909 438.560577 53.038174 284.804443 54.034428 161.165573 55.017944 1543.210449 55.05463 5470.233887 57.033401 515.201416 57.070274 236.242294 60.045311 118.996956 62.060303 5483.933105 65.039131 139.466309 67.054665 604.096802 69.069992 255.299118 70.029572 314.54007 77.037659 191.948212 79.05468 2732.592041 81.069946 1611.582153 83.048874 164.115631 83.085091 541.154358 91.05426 966.655579 93.07029 174.74617 95.086357 110.137779 97.101204 677.529968 98.059807 793.779053 99.042763 123.970062 107.085426 647.625732 124.111649 1902.416748 125.095795 315.38443 134.094955 86.965073 152.10672 602.466187 152.124207 24.344648 168.136185 615.823975 196.132568 7426.632324 196.146545 67.669456 197.116806 510.803986 214.143921 2877.093262 215.151779 101.207726 239.174118 306.780914 257.185944 262.743896 END IONS BEGIN IONS TITLE=CCMSLIB00016265096 PEPMASS=405.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=benzquinamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O INCHI=InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3 INCHIAUX=JSZILQVIPPROJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265096 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265096 SCANS=1159 44.013676 3638.550781 53.038692 425.568665 55.017925 487.355621 55.054543 412.336273 56.049744 220.580154 70.065948 195.615143 71.959526 60.915401 72.044456 18808.103516 72.054268 63.887726 72.081291 1167.828247 72.096817 60.672066 74.096855 936.089722 77.039757 125.250648 79.043182 125.462143 80.05011 374.174927 81.033371 1286.974487 83.048973 529.137024 84.079384 98.384857 86.096214 539.502869 91.053368 123.572845 98.060608 167.858475 98.096527 292.916962 100.075844 14848.796875 105.069901 451.811951 107.048859 107.265274 112.11219 1005.54657 117.07061 223.257965 118.039894 104.027672 120.056709 110.972328 124.112198 435.85849 126.092354 183.128464 126.128349 1956.271484 128.10762 898.549866 131.074081 89.524803 131.083939 93.370232 133.064713 489.83551 135.045212 78.034988 146.072281 193.65744 149.058517 120.895042 150.068222 849.525146 153.070068 98.65744 154.076324 45.637077 154.122498 18252.142578 154.136307 110.148827 155.541885 16.272585 159.078995 189.725845 161.081757 139.978073 161.091721 76.40522 164.080704 107.230286 165.090286 1886.802368 175.09935 72.174934 176.07106 618.510498 176.082169 147.547318 178.092209 94.237595 181.086227 130.594772 183.103943 99.34256 189.078049 67.895042 189.091003 101.607834 190.086273 1170.009888 190.098846 78.364494 192.101593 3605.884033 193.085129 2302.596191 199.072083 90.244911 199.09761 79.867363 201.092422 125.406792 203.094208 96.902351 204.098114 253.909561 205.109238 987.056946 211.075287 71.727417 213.115906 262.913818 215.105865 95.384857 216.101212 136.021927 218.116211 1586.721558 226.084229 227.433228 227.092529 331.371216 228.081833 80.182243 229.080215 73.104958 242.116989 2171.494629 243.131332 125.119583 244.103668 90.797386 244.132629 7952.077637 244.145294 71.902351 245.146393 82.677803 255.103409 145.581726 257.102661 139.285645 272.12796 5131.71582 290.139557 150.475189 301.190613 231.705475 329.185822 384.839691 343.202118 495.938049 345.217102 21146.1875 345.237549 239.121155 405.239075 668.407349 END IONS BEGIN IONS TITLE=CCMSLIB00016265097 PEPMASS=365.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DB289 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1 INCHI=InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24) INCHIAUX=UKOQVLAXCBRRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265097 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265097 SCANS=1160 43.029602 269.150604 89.039215 73.319046 157.074326 67.769493 189.069809 170.215912 191.083588 105.793892 216.080536 192.200241 217.065445 148.057587 219.081146 84.797287 233.106445 62.963333 244.078766 182.37825 261.102295 844.168152 271.084778 118.226768 286.09729 1014.294373 287.104858 1157.271729 289.12265 602.605835 302.115997 60.215855 303.124268 4584.185059 304.126099 138.355637 318.12381 372.805817 318.136078 58.209141 334.143097 2168.023682 END IONS BEGIN IONS TITLE=CCMSLIB00016265098 PEPMASS=378.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=720691-69-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCCN1c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2 INCHIAUX=YFRBKEVUUCQYOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265098 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265098 SCANS=1161 37.007282 107.143677 38.015362 177.044418 39.023003 497.429932 41.039093 198.808746 53.039017 749.0802 54.971458 99.052162 55.017624 73.610176 55.054478 14924.9375 55.063393 120.170891 56.049969 387.315491 67.041954 94.628731 67.054344 144.834381 68.050064 164.918442 69.033676 283.144379 70.066002 199.689896 77.0392 78.018501 78.046043 96.910561 79.053833 222.227448 84.080727 337.346069 86.061096 215.516495 91.054466 926.690796 94.064072 192.959229 95.035774 102.063309 96.081764 193.863937 98.096336 87.105988 103.055367 103.723221 104.048668 129.621536 105.044243 253.371094 105.070114 492.06308 107.05957 201.548538 108.080894 295.513458 115.054863 664.040344 117.055962 104.826828 117.070366 1711.515991 119.050255 112.436646 119.085808 702.387939 121.040108 128.644577 121.064186 154.379395 121.076324 1288.779419 122.060669 1161.864868 123.055946 178.867661 124.075912 630.984131 128.061874 799.322083 129.070023 1757.1073 130.064896 374.811798 130.078613 361.873779 131.060181 164.891312 131.085892 593.357117 132.045731 108.160217 132.081009 452.217712 133.040604 92.334663 134.06192 106.045738 134.082321 158.927246 135.061508 214.091766 136.076202 265.434937 141.069077 282.220612 143.069931 275.226929 143.085373 375.856415 144.079941 1075.132935 145.102158 156.236862 146.06105 83.165359 146.095184 1881.024658 147.081802 155.039261 149.070648 285.344849 152.070862 615.0401 155.084702 179.045807 156.079193 98.550117 156.092941 424.965424 157.088623 180.602081 158.097504 847.034973 158.108719 99.861771 159.105133 848.230896 159.11499 117.020638 160.076904 350.135773 160.104446 219.384674 161.071304 2436.073242 168.082245 69.907532 171.117218 825.28772 172.076294 77.676804 174.090912 113.600182 175.086273 90.881477 177.065521 727.650635 179.081635 532.437256 182.098648 246.722458 196.07724 142.632843 200.143951 1396.466797 207.069321 145.544464 210.091736 653.906433 222.090988 250.928299 222.106323 73.92955 251.119202 300.505646 264.143127 197.74472 265.13327 145.457199 267.148987 140.149155 277.138 182.338501 280.122253 122.829216 281.129425 272.563049 282.136719 100.008766 293.127716 235.011261 294.13562 389.219055 294.167236 207.930359 295.144989 8421.792969 305.125336 66.220207 307.143982 2152.988281 319.14444 159.858154 321.160522 223.372147 322.155212 2443.493896 324.171234 29919.677734 324.19223 242.837204 334.151154 125.304405 335.164093 203.706573 335.173767 171.98732 336.17157 14291.65625 336.190674 220.326462 342.184784 174.252228 347.178284 162.29509 349.19104 2990.06543 350.198944 425.862183 351.188843 105.933647 361.192505 646.770264 376.202881 327.072388 378.197601 96.608665 378.217987 54919.925781 378.240387 858.472717 END IONS BEGIN IONS TITLE=CCMSLIB00016265100 PEPMASS=473.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid [CCS=209.578]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1 INCHI=InChI=1S/C22H27F3N2O6/c23-22(24,25)14-32-16-2-1-3-17-18(16)19(26-33-17)31-12-15-4-8-27(9-5-15)13-21(20(28)29)6-10-30-11-7-21/h1-3,15H,4-14H2,(H,28,29) INCHIAUX=HSMMHNBGQLGCBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265100 SCANS=1163 41.038963 70.715836 42.03458 200.317017 44.049641 110.557877 54.034039 104.8937 55.041744 457.2164 55.054535 91.131073 57.032749 72.420624 58.065182 412.830627 65.038696 182.932037 67.054237 2225.278564 68.049469 305.895142 69.034203 122.07534 69.070007 476.022858 70.064491 394.722778 71.05014 189.870895 74.059898 201.532593 77.038948 152.013779 79.053848 289.602448 81.069489 358.586517 82.065285 1780.276733 83.048462 67.606979 84.08091 126.479485 95.036888 35.393906 95.048759 1960.791748 95.06192 68.058731 95.074615 98.388519 96.081665 1189.173706 97.06514 821.618164 98.096642 5071.006836 98.104805 107.505768 99.043831 55.222065 99.081345 35.214729 100.110214 144.448135 108.08271 126.262634 109.088669 536.416138 110.075577 67.286598 110.096298 4262.100586 111.025101 76.054695 111.044083 99.990532 112.112701 1022.995911 113.059875 3360.089844 115.07534 213.267395 123.042992 633.514404 125.088379 17.845245 125.107925 71.005882 126.091072 225.712189 128.107056 146.268082 133.053467 28.565113 138.091095 126.74971 141.054718 701.889771 143.070648 1362.485352 172.100433 135.25177 196.170334 66.331329 219.026352 206.848785 232.086395 23.868322 240.133484 98.025192 240.159622 27255.628906 240.17038 61.593872 240.179688 80.212646 240.838654 24.00297 240.973038 42.152206 241.142517 10.122248 241.695694 24.286402 246.038757 296.557281 343.127014 10767.923828 343.149628 113.756462 343.275574 22.163151 473.191498 3118.123779 473.238495 44.639351 474.204254 24.522383 END IONS BEGIN IONS TITLE=CCMSLIB00016265101 PEPMASS=340.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metipamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1)c1ccccc1 INCHI=InChI=1S/C14H14ClN3O3S/c1-18(11-5-3-2-4-6-11)17-14(19)10-7-8-12(15)13(9-10)22(16,20)21/h2-9H,1H3,(H,17,19)(H2,16,20,21) INCHIAUX=QWNNFYQUBPILCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265101 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265101 SCANS=1164 51.023037 278.980042 53.038517 170.767014 77.038551 6970.577148 77.045815 138.981705 78.046829 619.109131 79.054146 4278.425781 79.061668 142.044907 80.049675 99.632927 91.043098 68.686928 95.048981 292.653046 98.999046 194.699188 104.049713 86.172096 105.044518 218.779541 106.065094 13830.948242 106.075966 62.68121 107.0364 11.115931 107.061661 108.928314 107.304375 22.534391 107.72802 14.634674 121.076065 159.290207 126.011658 136.082413 137.986771 65.746445 138.994659 114.885872 142.005112 173.156372 142.988281 95.693535 154.005478 179.081192 200.939987 164.088669 217.966858 446.361664 233.04895 81.846375 259.063751 69.109909 322.042175 51.235649 END IONS BEGIN IONS TITLE=CCMSLIB00016265102 PEPMASS=468.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=319460-94-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(C=Cc3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32) INCHIAUX=JXSVVZKPEDIRTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265102 SCANS=1165 54.033863 298.964478 56.049595 653.359375 78.03363 547.684631 80.04982 137.37999 97.075935 3089.012451 97.083672 107.085388 97.097748 48.932671 104.049515 1631.298584 109.039963 182.893463 117.0588 396.099548 123.055367 9131.582031 154.066498 78.373131 167.073212 206.080826 180.081039 76.130295 192.08168 1320.156616 193.088486 3159.015869 208.101395 167.793396 220.077072 29.563959 220.087357 76.451317 316.122864 179.834656 317.135132 314.896362 332.152893 67.981979 344.110657 56.006176 344.11972 815.898499 360.163086 565.324463 372.12677 2030.931152 372.148804 68.418671 373.133881 267.509766 440.189636 1224.781616 448.194702 59.307285 468.194733 24245.673828 469.951324 10.804636 470.930054 45.835674 472.296722 16.837278 END IONS BEGIN IONS TITLE=CCMSLIB00016265104 PEPMASS=365.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1477-57-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl INCHI=InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20) INCHIAUX=FAOMZVDZARKPFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265104 SCANS=1167 38.004356 119.0 38.019852 113.0 39.023819 427.0 41.038864 621.0 43.054272 114.0 53.038994 94.0 55.054794 1348.0 55.654358 12.0 57.070446 92.0 58.02718 134.0 63.994873 1843.0 64.622108 28.0 64.98877 12.0 67.05352 304.0 69.069839 4130.0 69.112694 25.0 70.219086 24.0 70.893227 22.0 74.023605 225.0 80.948853 50.0 82.944969 67.0 91.989334 559.0 92.299355 45.0 109.101364 103.0 111.115623 375.0 127.966225 1080.753784 127.972168 192.246262 129.11969 11.0 129.175018 34.0 129.319641 14.0 129.963684 415.0 129.99028 23.0 130.651871 21.0 139.966812 1458.934326 139.986465 121.0 140.960022 89.0 141.962921 604.0 152.003998 110.0 153.609589 26.0 154.986938 93.0 171.149124 74.0 184.13382 116.0 209.999725 68.0 237.988831 100.0 238.077911 498.0 366.041687 101.0 367.024933 72.0 685.291931 11.0 799.979919 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265106 PEPMASS=467.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Esaxerenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29) INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265106 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265106 SCANS=1169 79.053757 155.676498 81.069748 148.895111 108.044258 410.987549 166.06456 48.681252 171.060104 40.387436 172.053131 17.989853 180.078537 110.392006 182.095993 137.112457 186.071808 348.40979 191.065979 38.377316 192.08197 35.7575 198.020737 49.010521 204.059586 46.262257 206.076782 192.406891 210.090302 387.913208 212.086334 116.934586 226.084442 100.227684 230.097946 205.066254 232.056351 146.595627 232.092606 257.827728 250.1026 318.092896 252.062714 37.177479 252.100784 287.424042 270.110535 4862.106445 278.077667 49.564655 296.089539 3078.716064 296.100677 42.709129 449.117828 119.19503 467.122955 98.791687 END IONS BEGIN IONS TITLE=CCMSLIB00016265107 PEPMASS=474.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enasidenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1 INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32) INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265107 SCANS=1170 38.014885 78.074615 41.038963 73.765823 42.034451 140.994431 43.029594 141.68277 43.054447 152.530273 44.04998 37.932205 53.021751 51.564369 53.038818 1795.341064 55.054352 4553.40918 55.063141 69.643768 56.049458 145.568909 67.042831 48.519676 68.025146 51.773468 68.050507 224.599045 69.052643 41.13995 70.065216 4324.633789 70.075592 71.558189 72.081253 208.424301 78.034424 116.845779 80.04966 2242.126953 80.05513 42.982845 81.057281 918.481201 81.06424 54.275639 82.052879 291.833405 93.045692 49.077896 95.059639 39.348839 96.063919 21.221117 97.076363 2016.94751 97.085258 56.385925 122.071541 124.997459 127.015953 62.989635 146.020523 283.320648 146.027206 48.263599 153.02597 310.280121 163.047577 190.833344 164.029953 36.067463 168.037064 279.459747 170.050537 22.97176 171.036469 49.757721 173.009613 35.441681 173.031921 2838.836426 173.037582 154.672958 173.045914 41.435223 174.028732 57.942062 174.041214 40.60006 186.046646 160.7397 187.036926 75.441322 187.044922 163.72261 188.043091 2348.30542 188.056412 12.560884 190.054855 96.942284 195.049896 40.66843 200.043518 78.665985 200.064255 31.276012 201.051285 12.280515 201.064606 57.670967 202.078613 57.281853 213.03746 1416.028687 214.881882 14.254468 215.05629 43.941692 220.067108 37.739655 222.083008 24.524555 227.070877 59.120724 227.078857 99.811081 228.07605 50.983234 242.089493 675.940247 247.077591 115.311836 252.077042 113.024361 267.085632 4470.043457 269.101746 567.895203 284.107605 96.358643 284.112671 293.327362 294.10022 31.748138 318.047699 83.954109 335.073547 24.28093 360.068878 250.756775 361.069458 43.944698 401.093689 129.459564 402.082703 36.48439 402.089539 805.499023 403.127594 16.957476 414.09079 102.022049 414.096344 48.646248 415.10968 116.68486 416.119843 25.541811 429.123993 17.013014 436.129547 534.945007 439.099091 16.677124 455.926056 48.242817 456.005188 22.290918 456.042023 75.527992 456.067047 42.783939 456.113342 21.069929 456.136871 53918.683594 456.162201 808.106079 456.460388 20.365278 456.617584 17.731695 456.753326 18.740362 456.766571 20.461187 457.033844 15.693617 457.064667 28.564941 457.512848 15.299417 457.542114 23.703539 457.567047 20.761 457.6203 14.853875 457.657776 19.728352 457.810242 12.594644 457.836731 13.673513 457.880981 26.2843 457.897186 12.595351 458.134155 47.819427 458.308411 17.97415 458.45578 23.911873 458.511078 12.35684 458.612 12.45034 458.641205 18.676571 474.148132 1124.036011 475.144836 104.941208 END IONS BEGIN IONS TITLE=CCMSLIB00016265108 PEPMASS=284.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cadralazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)NNc1nnc(N(CC)CC(C)O)cc1 INCHI=InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19) INCHIAUX=QLTVVOATEHFXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265108 SCANS=1171 54.039158 1931.075562 55.022953 563.231628 56.054642 487.780029 65.042862 178.837067 67.057808 155.927277 79.031914 2329.883301 80.05172 628.608704 81.047447 1058.37915 81.057777 46.595284 82.068069 632.41449 86.098358 1213.237793 86.104836 69.508736 92.05159 496.620087 94.039764 121.701744 94.066765 535.458374 95.050247 286.794128 95.061386 792.403137 95.084366 87.015038 107.060974 277.063812 109.051285 102.314507 109.077087 573.935791 109.085732 119.388458 110.057816 213.108902 120.05587 571.026001 123.066856 332.538818 124.09008 42.819584 134.062531 117.987411 134.070023 180.359619 136.086029 622.29541 137.045425 240.674118 140.107346 914.312012 150.077301 559.547363 151.098587 632.130066 164.119247 651.159546 178.120682 1779.536255 192.087479 728.80304 194.140091 2270.1875 212.150864 1196.158569 220.119232 1046.629883 238.128052 724.804199 256.143311 157.612762 266.160522 789.478943 END IONS BEGIN IONS TITLE=CCMSLIB00016265109 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fenoterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265109 SCANS=1172 39.031837 182.134857 77.041794 1417.282837 79.05703 1041.480591 91.05571 387.61734 95.050148 317.656738 107.049873 28854.28125 107.060677 117.604202 107.128944 17.59457 108.064575 54.149738 119.049751 63.287216 135.08078 3825.147949 152.070892 893.043518 END IONS BEGIN IONS TITLE=CCMSLIB00016265110 PEPMASS=288.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160436 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN(C)C(C)(CO)Cc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C14H19Cl2NO/c1-4-7-17(3)14(2,10-18)9-11-5-6-12(15)13(16)8-11/h4-6,8,18H,1,7,9-10H2,2-3H3 INCHIAUX=FMPNDJCHMSIYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265110 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265110 SCANS=1173 38.024647 293.384857 41.046631 778.919312 72.083908 3850.975342 89.03997 157.438995 99.002487 150.144867 123.000587 505.543243 132.960617 270.176331 137.014069 186.45253 158.975983 7120.51709 160.97261 695.552246 199.003189 192.932144 END IONS BEGIN IONS TITLE=CCMSLIB00016265111 PEPMASS=315.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=128104-27-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3 INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265111 SCANS=1174 42.041775 208.7966 43.025219 92.127029 68.039391 65.361641 68.042603 53.551865 68.971626 76.723686 69.048035 31383.560547 69.05822 268.398529 69.127533 32.876446 69.53685 14.541433 69.670349 22.280846 70.044823 191.274017 75.025673 187.282562 77.041397 2641.747803 81.049614 85.21994 95.030647 1420.349854 95.061592 1003.618713 97.046288 90.887527 101.040619 90.478691 102.047844 139.104324 103.05513 16491.976562 103.064201 44.009655 103.069244 16.558393 103.674583 35.872883 103.921577 11.659122 109.045677 345.515442 113.041817 272.265625 121.048164 100.859207 122.049767 67.00148 123.024582 3688.760254 123.035973 575.036011 123.060791 18863.089844 123.073845 105.749542 123.957253 16.985989 123.99794 31.585621 124.084587 15.196326 124.30529 12.424768 133.046173 284.313416 135.058655 64.558395 136.029404 84.279076 151.055725 6001.174805 185.078613 51.586102 247.095718 62.337452 315.127136 23.603611 END IONS BEGIN IONS TITLE=CCMSLIB00016265112 PEPMASS=427.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cariprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1 INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28) INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265112 SCANS=1175 41.04636 136.711884 42.21077 30.354548 43.060383 66.193443 44.056969 421.207947 46.072281 1561.955444 46.076534 46.386665 55.059101 73.400253 56.055016 277.601807 58.069912 579.073486 65.04335 63.475281 67.057915 3289.241699 67.060951 49.882351 70.068672 1177.219604 72.047523 3474.417725 72.055489 29.057268 72.059402 96.244186 72.082916 187.825424 79.057137 336.727753 81.07225 966.402771 84.083328 340.540436 89.071922 638.202026 94.079399 60.791939 109.101616 1156.76062 117.054329 83.264908 152.02739 441.356445 152.14241 221.790222 153.028763 221.389526 153.034027 928.635498 171.972015 176.142853 188.003891 1551.082642 188.017212 102.537682 189.99942 312.4375 195.150314 996.406555 200.001129 56.924583 224.106384 35.188351 228.023438 62.328339 231.044113 239.423813 243.046143 283.856018 245.040771 197.027817 339.129486 42.050259 339.138641 1673.991699 339.150726 52.865173 341.139526 358.789001 382.144684 14060.658203 383.17691 19.598505 384.14267 3336.432617 384.715668 14.113611 427.202606 3225.034668 END IONS BEGIN IONS TITLE=CCMSLIB00016265113 PEPMASS=315.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7325915 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3 INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3 INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265113 SCANS=1176 115.055077 1350.432129 117.070274 664.640381 128.061874 82.271889 143.047089 270.930817 159.043732 149.211929 160.052628 285.783295 173.059525 6236.717285 185.095154 137.875549 215.105652 259.248779 END IONS BEGIN IONS TITLE=CCMSLIB00016265114 PEPMASS=285.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iprindole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21 INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3 INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265114 SCANS=1177 39.031063 31.698185 41.046593 32.310387 42.041874 193.00647 55.059879 929.023865 56.055004 53.582634 58.069923 3611.32251 58.075821 85.219246 67.057625 32.515579 69.073479 125.834671 71.075966 46.296295 77.040665 98.745743 79.05722 79.761131 83.087852 90.450859 86.098114 1911.85791 91.056564 168.606918 93.072182 91.07708 95.086967 102.021843 97.100883 91.608612 103.056587 29.258757 104.049576 53.351788 105.071495 14.09923 106.066208 440.098389 117.057983 248.745544 118.06546 984.414795 118.074196 37.874638 120.081657 149.134537 128.047897 39.50034 130.065552 527.380615 132.081207 903.343628 141.070465 139.227158 142.063995 170.864777 144.080536 480.58728 146.100739 43.636257 155.075516 44.104301 156.080627 140.732574 158.097198 334.42099 169.083786 31.054306 170.096909 507.566345 172.111771 101.999969 182.097046 45.392937 184.112198 184.161301 186.126053 28.726648 212.142487 652.842529 212.147614 31.090687 214.158585 5884.846191 214.179276 40.184528 215.310989 33.028439 240.173859 512.696228 241.171722 42.588406 285.229584 66.854073 285.236145 85.032784 END IONS BEGIN IONS TITLE=CCMSLIB00016265115 PEPMASS=674.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GFJ69DDT2E [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)NCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2 INCHI=InChI=1S/C33H43N3O10S/c1-4-42-32(38)34-16-23-19-44-29-11-10-24(15-26(23)29)47(40,41)36(17-21(2)3)18-28(37)27(14-22-8-6-5-7-9-22)35-33(39)46-30-20-45-31-25(30)12-13-43-31/h5-11,15,19,21,25,27-28,30-31,37H,4,12-14,16-18,20H2,1-3H3,(H,34,38)(H,35,39) INCHIAUX=WBFPRQKPFYYTPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265115 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265115 SCANS=1178 38.973244 93.099739 41.04744 113.660362 55.059673 89.881348 67.057991 659.820251 69.037033 9968.216797 69.046982 149.609604 85.067009 165.814255 96.081406 169.655197 97.066544 159.714523 113.060837 2713.071289 120.080734 334.349152 127.124504 72.838348 129.034576 1175.507812 129.07048 128.717102 146.059296 92.040413 146.096497 194.795349 192.997269 105.137573 218.156433 170.512451 282.042999 976.070496 300.051941 273.138397 311.075073 82.921761 355.110474 107.159073 367.133606 1381.126709 455.163971 230.709351 518.231445 1752.774536 END IONS BEGIN IONS TITLE=CCMSLIB00016265116 PEPMASS=694.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="trans-(4-{(R)-1-[3-({[3,5-bis(trifluoromethyl)benzyl](2-methyl-2H-tetrazol-5-yl)amino}methyl)-5-trifluoromethylpyridine-2-yl]pyrrolidin-2-yl}cyclohexyl)acetic acid [CCS=238.527]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2c(N3CCCC3C3CCC(CC(=O)O)CC3)ncc(C(F)(F)F)c2)n1 INCHI=InChI=1S/C30H32F9N7O2/c1-44-42-27(41-43-44)45(15-18-9-21(28(31,32)33)13-22(10-18)29(34,35)36)16-20-12-23(30(37,38)39)14-40-26(20)46-8-2-3-24(46)19-6-4-17(5-7-19)11-25(47)48/h9-10,12-14,17,19,24H,2-8,11,15-16H2,1H3,(H,47,48) INCHIAUX=GGTRIMGLOKQMPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265116 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265116 SCANS=1179 77.04158 124.912331 79.056938 2536.396484 81.07235 671.352783 91.055779 5238.884766 93.071571 1146.998413 105.070801 3899.749756 107.08683 8972.010742 119.085663 463.850769 121.101212 1393.372925 131.086014 1304.274048 133.0867 86.722412 133.101105 12345.931641 145.099747 97.532555 147.118118 1277.020264 149.095474 1995.07666 167.106689 744.846069 175.11203 1027.54126 177.063339 8000.166016 189.062897 5574.723145 189.079163 81.300278 194.126892 137.601974 203.078644 3556.688232 215.078415 2747.187744 229.094803 2349.852051 325.179901 90.95034 338.083313 407.587677 351.170471 998.249268 369.023041 80.024734 369.179321 39859.789062 369.201355 292.095856 371.453247 28.676535 372.676697 33.630955 END IONS BEGIN IONS TITLE=CCMSLIB00016265117 PEPMASS=302.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Org-7797 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1C(O)CC2C3CCc4c(ccc(O)c4)C3CCC21C INCHI=InChI=1S/C19H27NO2/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3 INCHIAUX=PPPXYPPFQFAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265117 SCANS=1180 41.047436 426.772888 43.025711 134.004684 44.057541 118.840355 53.045025 337.280365 54.039963 141.600449 55.023796 412.716003 55.059677 773.701721 57.062996 127.366562 65.042213 140.613739 67.058121 1335.726807 69.073647 391.929901 70.068588 8511.741211 71.077354 222.85733 72.084 960.481873 77.041519 1327.258423 79.008591 21.009418 79.057167 3200.678711 81.072433 9823.155273 81.083885 158.962677 82.068138 123.732544 84.083282 939.479248 91.056282 2794.784424 91.067383 56.103424 93.071655 845.341125 95.087097 1531.710449 103.055786 742.708862 105.07119 6940.308594 105.081276 50.026493 105.772949 17.007015 107.05014 1785.41687 107.086899 714.630249 109.087959 80.91098 109.102455 255.180756 115.054893 1457.95105 116.055702 98.239136 119.087372 623.026917 121.065041 940.892761 127.05381 599.55249 128.062073 776.180359 129.069992 790.121277 131.049469 1709.00769 131.085922 2727.230713 133.065033 25037.460938 133.078568 237.539963 133.106094 102.894089 133.787933 31.650448 133.832321 16.490097 141.069565 2502.044678 143.085403 222.733078 144.056778 4625.291016 144.071457 50.595905 145.102493 115.038002 147.080612 1179.997437 152.06456 198.883163 153.070587 543.616394 155.059662 135.842651 155.086792 180.024506 157.06485 9631.199219 157.07605 144.174377 159.080414 18295.691406 159.094208 166.637939 159.115204 33.583263 160.16098 37.615578 165.067978 417.432617 167.084808 250.731613 169.065536 225.531769 169.075867 351.908539 171.081039 2170.617676 173.09697 426.697998 173.360657 27.454014 179.085571 338.019562 181.064911 78.450638 182.072418 201.962814 183.07933 1746.01123 185.095505 1933.1521 193.113098 56.994354 196.087357 149.610748 197.095886 2638.182373 198.072449 22.947859 210.099243 93.57354 211.110672 857.961243 213.127106 3122.585205 213.13829 38.926796 224.123337 146.951889 225.128113 309.528351 227.142776 4342.222656 227.155365 149.549026 253.158173 3417.153076 268.166962 42.778488 284.200989 4269.28125 302.211212 2619.108643 END IONS BEGIN IONS TITLE=CCMSLIB00016265118 PEPMASS=291.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sultiame [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1 INCHI=InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16) INCHIAUX=HMHVCUVYZFYAJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265118 SCANS=1181 76.033249 53.587856 92.051109 92.843323 105.057358 614.446106 117.0606 96.518394 118.065231 218.375351 185.037323 1282.426514 185.046158 104.820168 227.082718 343.118622 END IONS BEGIN IONS TITLE=CCMSLIB00016265119 PEPMASS=506.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162058 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29) INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265119 SCANS=1182 109.100761 21.97187 123.082626 73.699493 183.064667 88.72757 251.10025 88.039337 277.109833 47.038738 321.179871 133.765808 470.177582 58.812771 488.182098 46.960857 506.193848 134.424225 END IONS BEGIN IONS TITLE=CCMSLIB00016265120 PEPMASS=484.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162058 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29) INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265120 SCANS=1183 44.98637 136.51384 55.059673 82.218513 56.054657 285.852173 58.032368 106.835426 59.053673 400.079346 67.057312 250.972229 69.038315 92.403008 69.074471 38.900963 70.068268 139.463272 71.051399 82.20549 82.031303 117.516502 84.04641 1574.293335 95.086365 726.224792 98.060997 3809.467773 98.177139 29.867311 107.048187 71.079346 113.005287 136.377045 116.071175 813.013672 123.081696 318.040344 126.008492 63.944923 126.056099 58.977486 127.040451 88.206451 130.086609 251.84726 139.021164 710.860168 143.082596 294.849792 150.055161 140.915939 153.09021 99.278313 156.100266 49.004395 157.098389 350.112488 158.078415 178.437134 165.036392 107.834991 193.029816 76.3181 206.117813 699.16272 216.068695 516.419434 231.08223 144.808487 234.111359 236.646667 249.095703 306.99353 265.152802 182.902176 277.090607 518.059753 277.112427 29.026337 293.151398 137.469238 325.120239 706.072876 326.478241 39.457645 332.136566 171.77858 391.166687 68.782753 END IONS BEGIN IONS TITLE=CCMSLIB00016265121 PEPMASS=324.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NS 229 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)S(=O)(=O)c1cc2=C(NO)C(=O)N=c2c2c1CCCC2 INCHI=InChI=1S/C14H17N3O4S/c1-17(2)22(20,21)11-7-10-12(15-14(18)13(10)16-19)9-6-4-3-5-8(9)11/h7,19H,3-6H2,1-2H3,(H,15,16,18) INCHIAUX=SAZZWOKXTBZVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265121 SCANS=1184 43.026573 17.197714 46.071636 93.921326 67.284615 14.297044 77.044533 10.280503 91.055458 24.596216 105.071495 21.11754 109.064819 30.408548 115.054878 506.343689 115.063011 30.023655 116.05085 90.034035 127.055161 83.522156 128.061874 10.988098 130.054825 32.881824 130.065994 59.749962 140.049026 120.55442 142.066193 176.886002 153.056442 35.096951 155.059799 205.788361 157.075912 83.943596 157.091217 26.586231 163.030533 49.270397 168.046234 32.602802 168.069382 137.506088 169.076096 486.570374 170.059799 53.945637 172.09726 29.943871 180.054016 31.530304 185.070999 35.059135 185.083374 21.401112 186.079559 51.078197 187.033722 49.514507 187.086853 505.179352 187.095917 25.269222 188.08699 45.59639 197.070923 50.53138 205.042664 46.605885 209.057159 12.109033 214.073944 34.136642 215.080841 210.652313 215.085312 80.653099 217.084274 15.667314 231.075455 234.965271 233.037109 88.01577 234.047256 42.846146 245.036835 134.169342 261.034607 50.613247 262.030945 20.374075 279.045532 70.364319 324.104431 29.893631 END IONS BEGIN IONS TITLE=CCMSLIB00016265122 PEPMASS=458.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ormeloxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2 INCHI=InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3 INCHIAUX=XZEUAXYWNKYKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265122 SCANS=1185 41.046295 110.485435 42.041283 316.604614 44.056931 811.028259 55.059338 2612.532715 56.054607 9333.527344 56.06311 131.616959 57.051701 53.841125 69.073326 1849.335815 70.068367 7741.95166 71.084328 89.323036 72.082863 721.383118 81.073235 239.138565 84.083817 624.256226 91.055496 3970.581787 91.065948 24.187998 96.082184 945.128845 98.097778 30124.460938 98.108276 189.051193 98.3862 10.43248 99.094704 92.812004 105.070641 709.116577 119.086044 2525.912354 128.063171 334.784637 132.093857 104.377762 137.059509 738.02124 143.085526 680.247559 151.075882 104.786407 161.058517 99.757278 165.092239 826.55957 168.057297 126.270081 175.076202 248.951782 176.083725 520.121155 189.090454 183.952332 223.11705 127.350395 229.087509 110.025597 255.10173 463.372467 267.136749 1281.190552 267.152252 103.728157 326.174713 392.196808 458.239746 87.193245 458.269287 15314.056641 458.29126 107.494247 458.314301 31.162401 END IONS BEGIN IONS TITLE=CCMSLIB00016265123 PEPMASS=359.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)15-6-8-16(9-7-15)20-18-12-17(25-5)10-11-19(18)23(14(3)4)21(24)22-20/h6-14H,1-5H3 INCHIAUX=FGKAKPPMUXXDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265123 SCANS=1186 21.639172 11.0 22.574713 11.0 98.542046 11.0 115.213806 11.0 157.336136 11.0 171.264114 11.0 177.084274 11.0 189.526306 11.0 317.130127 78.0 318.137817 64.0 329.983826 11.0 359.175659 215.0 369.140961 11.0 375.237305 11.0 545.324097 11.0 620.017761 11.0 654.39624 11.0 686.011597 11.0 832.990295 11.0 922.605652 11.0 965.730225 11.0 1033.294312 11.0 1046.016357 20.0 1121.604736 11.0 1155.844604 11.0 1221.012817 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265124 PEPMASS=337.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)15-6-8-16(9-7-15)20-18-12-17(25-5)10-11-19(18)23(14(3)4)21(24)22-20/h6-14H,1-5H3 INCHIAUX=FGKAKPPMUXXDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265124 SCANS=1187 43.062008 739.030884 77.041351 1603.583984 79.056557 701.091187 91.055984 5529.544922 92.050659 77.082649 93.071327 411.715851 104.042816 89.312523 104.050919 1194.957642 104.063354 1283.712524 105.03447 385.145447 117.070374 324.901398 119.08667 911.181824 120.044548 1528.562378 122.060463 461.236267 130.064438 1171.601074 131.050705 390.77655 131.074966 2819.532959 146.097015 3241.385742 147.05542 15293.640625 147.080109 388.492035 175.050095 3499.520264 181.076202 543.155762 181.083557 151.633209 182.083603 248.786453 210.079407 716.43689 235.088028 408.025024 237.066345 2613.31958 237.103149 170.391281 251.08345 124.923378 252.089264 463.848175 252.12645 1373.710449 253.09726 3366.813477 254.117035 27.489887 262.111725 111.304359 263.115143 359.24408 277.13324 1811.77771 279.027679 63.262154 279.112457 3647.028564 280.120483 7230.156738 281.148895 95.356865 294.826385 15.324582 295.079926 105.675415 295.097748 177.108902 295.144928 113981.023438 295.165527 3444.460693 295.586029 54.637108 295.642242 96.415398 295.651703 198.716812 295.917969 52.790352 337.191376 691.748901 1098.016113 10.719759 END IONS BEGIN IONS TITLE=CCMSLIB00016265125 PEPMASS=350.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azasetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21 INCHI=InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23) INCHIAUX=WUKZPHOXUVCQOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265125 SCANS=1188 41.038673 186.69165 42.033882 702.842346 54.033943 169.461136 54.041607 123.151993 55.054428 1649.466797 56.049465 1137.696289 67.042053 381.227997 67.054443 515.536072 68.049393 1582.512817 69.069763 220.156067 70.066139 120.384888 77.039688 479.016388 79.054337 1594.238403 80.050217 330.07486 81.057602 670.92334 81.070091 4060.793701 82.064819 4121.089355 84.080727 109.923164 91.053902 554.769287 93.058258 82.99881 93.069534 787.538696 94.064789 365.689056 95.072838 1572.246582 98.998856 605.616577 104.050735 120.92276 106.065483 92.307755 108.080467 728.233582 110.096245 8778.185547 125.106339 165.845322 126.994865 87.846321 128.106094 312.613312 138.994003 795.689941 140.02594 231.847412 140.974915 149.076447 140.989822 90.616005 153.100571 117.769684 154.004181 1406.232788 168.019333 234.768784 196.015442 316.844025 212.533981 10.461531 224.011444 5407.397461 226.010712 525.307373 241.03569 277.463623 303.091156 71.76899 308.117584 103.462822 350.112061 142.154175 350.126801 17384.882812 350.669647 10.923061 351.866119 16.999901 END IONS BEGIN IONS TITLE=CCMSLIB00016265126 PEPMASS=411.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6773824 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(C)c3nccnc23)c1C INCHI=InChI=1S/C22H27ClN6/c1-5-10-29(12-16-6-7-16)22-14(3)21(26-15(4)27-22)28-19-17(23)11-13(2)18-20(19)25-9-8-24-18/h8-9,11,16H,5-7,10,12H2,1-4H3,(H,26,27,28) INCHIAUX=IZVNOOHIAZYNQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265126 SCANS=1189 42.033916 76.628601 43.05489 69.790253 53.038589 100.118774 55.054459 3066.456787 56.050117 132.43866 59.060692 89.349442 67.05513 63.275665 68.050987 72.577858 70.064819 73.138557 77.03949 82.344398 79.057556 81.736206 80.049477 62.844898 81.044334 396.930359 81.057747 55.952991 81.070091 55.499542 82.06469 109.129784 83.084877 45.278812 84.055382 322.958038 91.053032 125.690445 93.045479 81.133553 93.055939 65.288223 93.069031 125.480934 94.064713 247.595459 96.082069 71.616516 98.097443 82.982964 104.047546 74.869308 107.059807 116.672867 108.080544 363.794983 110.097122 288.287689 118.062836 50.30817 119.059845 104.604774 121.075508 76.363945 126.101303 132.475098 135.091293 307.962311 137.081192 38.504036 138.10112 67.208511 142.054153 42.561066 143.058578 102.334625 150.127808 127.719856 152.144196 390.796143 158.071579 102.810738 164.117767 67.246017 165.113953 102.343452 170.072006 90.886238 177.138885 57.879822 178.030823 156.339218 179.128174 206.083649 185.087616 47.448074 194.042557 57.626553 194.049408 60.893978 196.086212 48.41061 197.093658 89.027298 204.030914 84.327148 205.038132 294.734131 211.098114 145.958038 218.166122 94.390228 219.044235 255.49057 221.081406 291.649719 222.089783 360.117798 222.097992 56.823555 222.107361 37.425716 224.104401 225.588943 230.047531 171.871689 232.063522 716.823303 233.060867 96.160278 234.06041 194.706802 237.10051 453.321655 237.111526 163.382217 242.036667 60.629826 244.062744 198.309494 250.108994 138.701492 255.045334 61.513847 257.058258 2266.838623 257.080841 36.867161 258.068665 153.800568 259.056641 151.760696 262.110413 53.208248 263.11734 96.071289 263.126099 156.771484 265.143768 384.735718 272.093445 63.434536 275.126892 79.403412 276.138641 44.898819 277.114197 41.3932 278.136719 229.643478 279.149872 162.74675 280.155609 1002.052795 282.161743 48.200977 284.090088 38.916679 286.110748 163.177872 291.132507 72.361565 291.139374 177.825699 291.151581 156.708008 292.144592 170.834732 292.156219 277.290894 293.164673 50.571636 297.092621 148.248154 299.106659 2507.43457 299.117767 104.74781 301.121796 197.245972 304.154266 75.086952 305.154846 48.06871 311.106781 146.670853 315.111816 85.889091 319.163879 321.611481 319.170532 147.492599 321.182037 2573.517578 327.111572 1266.076538 333.183868 84.384102 334.184387 256.427216 334.203644 1306.825684 335.211853 68.792053 341.131836 95.873314 347.187836 48.602257 353.128998 72.722977 355.142029 785.388428 357.138885 63.629204 357.158569 5520.786621 357.180908 66.233711 369.15976 389.48172 375.229706 1302.087891 375.252014 71.142807 383.172485 344.344452 411.190552 119.68042 411.205811 18156.412109 411.229645 75.666161 412.231537 52.482082 END IONS BEGIN IONS TITLE=CCMSLIB00016265127 PEPMASS=556.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fluralaner [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NCC(=O)NCC(F)(F)F)ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c1 INCHI=InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34) INCHIAUX=MLBZKOGAMRTSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265127 SCANS=1190 77.038673 1245.389893 78.033211 49.860188 89.0382 119.477135 90.046364 210.181519 97.0644 112.658607 103.053986 1919.379272 104.049744 186.19487 105.044647 102.317215 107.049446 98.323914 115.054413 162.654541 130.065048 2433.098389 132.044418 5633.273438 143.0495 665.461853 158.061218 103.017479 160.039139 21730.339844 160.053818 387.991699 161.355789 26.411301 172.956039 424.950439 174.951889 110.404594 342.019196 217.604172 369.00589 167.119705 372.015564 928.113037 374.012665 276.21283 400.011932 34175.464844 400.035156 396.255432 401.657043 10.547044 401.993164 152.592331 402.008392 20352.662109 402.031616 188.440506 402.471283 17.111563 402.506622 46.0825 403.51001 19.20565 405.160278 26.623653 END IONS BEGIN IONS TITLE=CCMSLIB00016265129 PEPMASS=339.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SX-3228 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nnc(-c2cc3c(CCN(Cc4ccccc4)C3)[nH]c2=O)o1 INCHI=InChI=1S/C18H18N4O3/c1-24-18-21-20-17(25-18)14-9-13-11-22(8-7-15(13)19-16(14)23)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,19,23) INCHIAUX=BZLLVTYOOJNQIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265129 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265129 SCANS=1192 65.037842 331.648987 79.055298 66.254921 91.053818 6262.747559 120.079994 86.771835 220.073318 307.496735 248.087601 97.478714 END IONS BEGIN IONS TITLE=CCMSLIB00016265130 PEPMASS=346.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Savolitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1cn2ccnc2cc1)n1nnc2ncc(-c3cn(C)nc3)nc21 INCHI=InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3 INCHIAUX=XYDNMOZJKOGZLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265130 SCANS=1193 77.037682 779.842651 78.03376 1237.420898 91.054176 329.569031 92.035408 62.27702 104.049179 4140.216309 104.058571 140.664169 117.045158 447.476044 117.057434 1085.682373 118.052536 7036.298828 118.06601 635.828064 132.055222 610.631592 143.060898 957.729126 144.056091 194.833115 145.041122 104.616592 145.06572 123.7743 145.076126 56487.722656 145.091553 598.068359 146.063583 35.253231 147.078079 147.680832 170.068451 95.612846 303.124298 272.233185 318.148682 315.067993 1017.627869 10.198164 END IONS BEGIN IONS TITLE=CCMSLIB00016265131 PEPMASS=478.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ICI-155387 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCN(Cc1cc2c(cc1)[nH]c(N)nc2=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33) INCHIAUX=LTKHPMDRMUCUEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265131 SCANS=1194 48.409946 52.868343 77.037895 115.548302 103.054459 538.581238 115.072563 13.950171 116.049591 51.48119 119.037575 61.295708 120.042702 69.999229 130.066803 129.437683 132.044342 2226.151855 158.059937 14419.71582 158.068771 137.3508 158.074661 164.550507 158.228012 29.309732 159.498611 30.538498 159.577118 29.554008 161.058044 103.63147 174.065674 13608.329102 175.088715 47.679028 331.100983 35.421803 331.11911 5057.334473 331.140747 30.462296 333.621643 20.479523 END IONS BEGIN IONS TITLE=CCMSLIB00016265132 PEPMASS=506.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amprenavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30) INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265132 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265132 SCANS=1195 39.02261 193.755737 41.038826 232.354294 43.017899 61.908016 43.054306 509.304565 44.050076 173.858749 56.050682 187.796097 57.069874 846.591614 60.048565 51.614555 65.038681 1079.865234 68.052681 58.913551 71.048965 3619.2771 71.057327 52.263588 71.062828 50.359749 72.045044 64.192207 74.096878 154.760696 80.04879 207.887527 84.080666 289.704132 85.039497 93.052849 86.023102 50.972565 86.096184 2354.069336 91.054054 1453.457153 92.049263 14999.811523 92.060646 268.45166 92.077301 16.45282 93.070396 144.855545 97.040344 155.214417 100.111763 726.840637 103.054611 165.551514 105.070381 310.397552 108.044189 11653.011719 108.056625 114.167961 108.080795 62.4091 113.106979 130.478394 117.070816 200.387238 119.087051 66.878807 120.08049 4331.118652 127.121742 26.777063 128.04924 265.832123 128.062256 88.082115 128.967285 12.163885 129.069656 3133.325195 130.08522 115.788162 131.071442 63.997852 131.086014 950.881958 134.095917 377.436462 141.10257 56.407333 144.08049 180.977341 146.059341 714.481262 146.096451 1091.390381 147.080902 87.365601 153.10202 25.111519 156.011307 14547.507812 156.01918 60.513275 157.235504 14.158705 158.006393 398.911987 158.096191 90.056984 164.070969 369.553864 164.107956 132.646591 172.076447 118.289658 176.145142 25.129349 188.143021 78.901184 189.102249 1108.446533 200.142502 265.980347 202.159164 1571.447144 202.869797 34.737053 207.110916 95.175087 208.097015 1314.120239 208.719177 11.882576 217.172211 81.731506 217.340485 10.132389 218.152618 63.710007 219.184464 148.526657 220.169281 69.056656 237.197968 103.896446 241.102402 673.865845 243.096786 88.839584 245.165359 1772.518066 245.204071 48.949951 255.112839 41.593327 261.160187 669.028015 263.176056 1296.085938 281.184204 76.494606 293.198029 57.010689 307.162048 91.053085 336.135529 30.997465 351.229523 864.971008 392.201904 84.756081 418.178802 237.017334 506.236115 11.710237 END IONS BEGIN IONS TITLE=CCMSLIB00016265133 PEPMASS=528.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amprenavir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30) INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265133 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265133 SCANS=1196 97.066399 56.166218 109.102722 54.336552 137.101852 13.306565 155.069794 20.698395 286.105194 63.526714 329.139618 34.162888 397.161438 39.907085 414.1828 434.763 440.162201 46.562218 528.203125 29.392893 528.213562 1587.884888 528.218201 18.449469 528.231079 24.216614 528.249146 20.480949 529.212097 178.127945 END IONS BEGIN IONS TITLE=CCMSLIB00016265134 PEPMASS=352.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AM580 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCC(C)(C)c2c1ccc(C(=O)Nc1ccc(C(=O)O)cc1)c2 INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) INCHIAUX=SZWKGOZKRMMLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265134 SCANS=1197 43.054638 62.802357 55.054352 112.313614 57.070694 491.527954 65.038734 1055.465576 69.069939 802.264832 77.038818 487.199341 79.054939 225.444595 81.069344 507.412109 83.085419 129.266891 90.047729 760.647034 91.054138 7444.595215 93.032646 310.78656 93.06971 318.485382 95.08548 292.797302 103.054375 810.771057 105.032883 220.623871 105.06974 3829.922607 107.084961 262.634613 108.044212 1116.361694 115.054085 902.787231 117.069359 2087.850098 118.040977 939.048462 118.084648 174.312363 119.085762 4674.437012 120.043289 325.125031 121.028969 1626.501831 129.070251 953.973083 131.049423 1762.277954 131.085648 4584.396973 133.101639 2009.807129 136.039459 2676.129883 139.039383 422.249176 141.069107 128.9758 143.085632 735.638306 144.093048 472.05191 145.064529 3869.730225 145.079453 158.778152 145.100815 4069.894287 146.0233 94.090088 146.05603 31.599663 149.033691 270.098511 157.09964 871.668884 159.079865 1173.176514 159.116074 827.836426 164.034241 3495.550537 172.124191 3297.050049 187.146927 275.753937 197.132141 354.752258 200.120041 1168.997803 208.076645 100.509575 215.131012 131.235733 215.14296 31777.259766 215.159348 77.378296 216.158997 120.909912 216.466537 28.422857 224.10701 94.798988 250.08548 138.152603 254.081329 830.269653 264.100555 687.440979 268.096771 2823.543701 282.112915 5756.855957 296.12796 1988.764648 310.146393 273.684692 352.190796 5762.479492 END IONS BEGIN IONS TITLE=CCMSLIB00016265135 PEPMASS=398.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefetamet [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1csc(N)n1 INCHI=InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23) INCHIAUX=MQLRYUCJDNBWMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265135 SCANS=1198 44.980152 1538.174438 55.029339 956.929993 72.997246 381.767609 99.001259 3911.242188 99.985161 1816.137817 124.009216 1549.242188 124.04731 334.431305 125.004135 23616.376953 127.002457 522.898071 127.020485 5653.997559 138.012466 815.537842 158.027863 1469.301636 159.223511 38.168156 199.993973 2677.393555 209.013458 727.717346 227.006424 5436.743164 236.982269 118.787361 END IONS BEGIN IONS TITLE=CCMSLIB00016265136 PEPMASS=388.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flurazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2 INCHI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3 INCHIAUX=SAADBVWGJQAEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265136 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265136 SCANS=1199 42.034023 109.199043 44.050316 465.028809 70.028694 233.361008 72.081146 1360.092773 86.097649 164.369095 89.038231 284.413635 99.096222 49.421787 100.112137 6188.866211 100.126839 121.769913 103.054527 93.979874 109.044952 4203.509766 109.057716 89.128799 115.054649 75.515579 117.057465 157.793945 123.024452 430.632599 123.060669 30.602892 125.014091 1170.908691 130.038544 60.892891 130.065674 1168.020752 131.082626 90.20369 134.040176 2847.881104 135.049789 120.981895 138.009796 110.294029 139.006607 59.86911 143.118027 300.963379 144.043289 81.109047 148.055481 53.661007 150.010574 863.268616 152.007706 139.700378 152.026535 70.123306 153.028702 54.786495 159.067322 66.921928 162.034698 322.33783 163.005569 196.128036 164.026642 398.986816 166.022919 45.138042 166.040009 395.208069 166.043732 27.440144 183.061844 198.843552 184.066895 258.925232 191.036728 35.330265 193.03125 70.318176 194.036346 180.327194 195.026855 56.434448 209.065063 306.718414 211.075241 54.954826 217.021881 55.054958 224.090973 236.008926 225.093796 535.501221 236.071854 143.491562 236.089081 32.68367 244.031601 435.658661 246.048599 65.065178 251.097 76.086769 252.106979 33.028564 253.089951 215.321152 258.046143 172.578415 260.062622 627.989136 262.060638 167.228409 271.041779 761.325378 271.050903 92.504402 272.027344 818.036926 272.061188 73.91539 274.020508 167.634903 285.056396 178.112839 287.049896 730.790222 287.061279 43.842403 287.075012 437.37146 288.059357 4049.888672 289.051758 279.474731 289.059082 31.582502 290.055695 923.117249 290.071655 183.705978 295.064301 204.365799 315.052582 17.431068 315.069519 33985.828125 315.088776 157.573578 316.058075 138.777847 316.622589 19.843744 316.752625 13.779442 317.085754 2696.505859 317.473633 17.168898 318.07016 194.287537 318.356323 20.224409 319.082764 757.211426 330.128479 43.249718 388.160767 445.963654 END IONS BEGIN IONS TITLE=CCMSLIB00016265137 PEPMASS=509.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Morphothiadin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1 INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26) INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265137 SCANS=1201 56.049477 1012.772339 70.065399 2162.993896 72.0821 794.288635 88.076401 81.228729 91.166824 98.774101 98.006561 166.831772 98.059822 1416.403442 100.055481 59.327965 100.07579 58637.972656 100.832863 16.647444 100.881966 32.448967 111.000931 546.101196 111.054626 101.454628 134.051498 195.892273 146.054489 214.181503 161.065353 104.562355 164.026611 79.906418 188.051239 459.194763 204.045898 1150.278809 220.017731 4047.258545 232.081787 132.644608 234.068771 116.162567 257.083557 194.377151 267.976715 78.319481 270.051666 183.669205 271.058746 91.774101 273.103088 359.583252 297.035828 968.202271 308.007782 166.225891 314.016388 52.771275 347.962555 598.891418 348.95697 87.31382 351.016022 85.581284 375.950256 239.390671 377.959991 243.287277 378.011871 194.902802 378.97702 86.707947 382.046753 846.415771 383.069763 84.123833 384.04483 540.055115 384.060242 68.068985 384.10025 63.903591 392.000549 21.746681 393.964417 2252.105957 395.965424 1275.306152 408.043549 173.126663 418.000458 257.116333 420.005737 292.820679 423.006104 269.724609 423.994141 1083.919434 447.012512 64.253319 463.024506 1389.026123 465.02417 968.631714 492.038208 243.167358 509.065582 1720.110962 END IONS BEGIN IONS TITLE=CCMSLIB00016265138 PEPMASS=455.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ezlopitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1 INCHI=InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3 INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265138 SCANS=1202 43.017422 74.519928 55.055157 275.116821 56.050995 81.986412 68.05024 167.578476 69.068604 114.233643 79.054207 345.327484 82.065025 752.038086 91.054459 2758.283936 93.069946 1548.453369 96.080772 1236.340332 103.054543 298.693237 105.069702 11834.226562 105.079247 166.694153 107.049255 281.48645 107.085548 823.23468 109.088997 407.867401 115.055 271.387817 117.069923 496.613403 118.078674 1414.580566 121.06488 3342.960205 121.078712 64.296738 131.085114 1055.325317 133.101318 13229.953125 135.080841 529.638428 135.117188 268.89212 145.102386 167.218124 151.110947 1408.31897 161.107422 1839.030518 163.111649 24430.177734 163.126587 97.391953 164.123291 227.132492 165.070663 178.477921 166.078186 409.02713 167.085632 1744.688354 181.101501 254.193176 275.211395 603.826172 276.175659 851.272644 358.217316 711.098022 455.306641 1437.302856 END IONS BEGIN IONS TITLE=CCMSLIB00016265139 PEPMASS=478.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=apalutamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)nc3)C(=O)C23CCC3)cc1 INCHI=InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31) INCHIAUX=HJBWBFZLDZWPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265139 SCANS=1203 58.029873 113.555847 136.05574 355.107941 156.027481 275.667938 162.034546 1166.92041 164.085846 203.110077 190.066055 327.86618 193.077789 760.500427 221.108658 825.742493 265.033508 84.777321 381.038879 143.889923 419.020508 407.920044 450.067688 552.642517 END IONS BEGIN IONS TITLE=CCMSLIB00016265140 PEPMASS=316.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rac-Efavirenz [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1 INCHI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) INCHIAUX=XPOQHMRABVBWPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265140 SCANS=1204 21.96666 94.0 22.43137 11.0 53.03838 721.279419 62.952744 135.0 71.662476 11.0 89.037926 105.0 94.065781 11.0 105.034065 197.0 138.027649 91.0 139.044373 121.0 140.057388 188.0 140.137329 49.0 142.077606 127.0 151.014496 113.0 151.020493 126.0 151.787506 24.0 159.043259 79.0 164.027512 86.0 167.07225 651.0 168.093491 75.0 169.037598 87.0 169.047821 136.0 176.007874 92.0 177.053329 61.0 186.683319 14.0 188.022629 69.0 188.029083 114.0 189.025375 149.0 189.040207 161.964157 190.596313 13.0 191.997421 95.0 193.047806 84.0 195.047485 110.0 201.033371 335.95639 201.052658 84.0 202.040558 1004.926697 202.867264 21.0 204.005264 133.0 204.036667 80.0 210.041031 41.0 212.007721 111.0 213.02887 114.0 215.053223 124.0 216.040131 87.0 216.061874 173.0 218.036957 91.0 218.070068 172.0 218.075775 90.0 220.01268 86.0 222.053482 64.0 223.042221 89.0 224.007675 374.0 230.015762 250.0 232.013885 415.0 232.026016 74.0 232.034485 595.0 234.010559 95.0 234.029785 102.0 235.057877 200.0 237.017075 155.0 237.07663 68.0 244.014709 1031.0 246.012604 123.0 250.019913 242.0 250.02948 97.0 251.770935 43.0 252.037659 223.0 257.016418 93.0 263.054199 73.0 306.293884 11.0 315.174042 199.0 373.504913 11.0 391.57843 11.0 536.417603 11.0 933.282227 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265141 PEPMASS=470.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dacomitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)C=CCN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29) INCHIAUX=LVXJQMNHJWSHET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265141 SCANS=1205 69.033386 141.394028 84.043777 82.020775 84.080704 382.9505 98.098282 118.139404 124.112671 639.956299 128.106522 275.097443 152.106781 325.225922 241.083664 71.153381 319.079071 642.180664 357.092499 171.0 371.076111 76.358894 385.085754 690.997925 387.103302 326.979736 470.176758 613.940613 END IONS BEGIN IONS TITLE=CCMSLIB00016265142 PEPMASS=304.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=7ZX8889BHS [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1C(=O)Cc2c1ccc(N1CC(C(N)=O)OC1=O)c2 INCHI=InChI=1S/C15H17N3O4/c1-8(2)18-11-4-3-10(5-9(11)6-13(18)19)17-7-12(14(16)20)22-15(17)21/h3-5,8,12H,6-7H2,1-2H3,(H2,16,20) INCHIAUX=FKMDICPKYZOJFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265142 SCANS=1206 39.023037 54.799221 43.01733 182.331299 43.054985 167.698486 44.012959 74.559357 46.028797 67.66523 58.029736 217.111053 65.038017 128.978317 77.038872 217.579788 88.040405 248.614792 91.054039 312.82309 104.049576 284.547424 116.049179 341.095947 117.056679 660.412476 118.065361 2974.501465 120.044121 867.810974 130.064941 96.630447 132.044403 1633.910889 133.064789 51.967735 133.075226 98.896042 144.044724 885.137512 145.076065 3836.594238 145.089508 129.131714 146.059174 109.276894 146.062057 283.38327 147.056015 1017.612122 150.054871 139.567657 156.066925 353.04306 159.055237 739.566345 161.070755 3300.995117 171.058548 169.206818 172.063004 524.158264 173.070984 5159.820801 175.088394 154.391739 189.069748 176.717545 201.066437 319.968872 203.11937 81.140617 217.060638 1264.797119 234.087219 148.592331 262.083313 4213.620605 262.095917 71.978813 304.127808 486.139221 END IONS BEGIN IONS TITLE=CCMSLIB00016265143 PEPMASS=419.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aticaprant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1 INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30) INCHIAUX=ZHPMYDSXGRRERG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265143 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265143 SCANS=1207 89.039207 89.469337 90.046165 817.908936 107.0494 367.938049 121.008804 160.119003 146.053238 99.530663 154.072311 149.978134 171.060196 362.421967 173.07605 1301.043579 174.128265 1002.881653 199.055893 263.208862 243.997391 46.007286 244.076904 36076.527344 END IONS BEGIN IONS TITLE=CCMSLIB00016265144 PEPMASS=331.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sameridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCN1CCC(C(=O)N(C)CC)(c2ccccc2)CC1 INCHI=InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3 INCHIAUX=TYWUGCGYWNSRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265144 SCANS=1208 41.027622 65.465324 41.039387 248.472 42.034103 499.302216 42.037476 29.610783 43.054996 256.297668 44.049725 4191.983887 55.020584 41.402508 55.054379 69.153038 56.050114 630.679749 57.069935 109.139771 57.945332 40.470524 58.028957 7139.717773 58.065338 475.639771 60.081013 933.746277 67.054794 47.153461 68.050133 100.3237 70.028564 114.365547 70.04377 66.502808 70.065308 11566.30957 70.0746 109.609711 72.080887 102.099358 77.038261 91.079315 79.054909 61.574135 82.065254 167.390228 83.07325 291.712036 85.102173 114.384399 86.060249 3776.946045 86.069962 65.018639 86.095779 157.724335 91.05442 2738.35083 91.064659 17.181381 96.043892 333.03775 96.080574 331.690643 98.097061 191.206161 103.054451 2384.071289 105.032997 352.012512 105.070015 518.942017 110.096252 26.894051 112.076149 74.638855 114.127914 2109.624512 115.054718 4480.080566 115.06752 139.749207 117.0569 32.414631 117.06971 3043.97583 119.049049 67.571342 126.129387 68.477272 127.053688 255.336563 128.06189 1392.072754 128.071701 56.767815 130.872314 27.657358 131.085495 3452.634033 131.092453 41.76363 131.099548 22.136894 132.081604 123.254639 138.09166 153.91864 140.105728 78.349083 140.142899 79.945137 142.065948 40.013134 143.049759 426.330048 143.073761 67.867424 143.085327 547.816956 145.064758 214.520752 145.101639 612.039062 146.096878 488.392822 153.069229 63.472713 154.120911 36.269783 158.096985 860.647644 160.112427 739.988281 162.127289 50.7729 171.080933 32.75721 173.095352 317.984985 174.091125 385.753815 174.108566 36.864792 174.116241 40.370243 174.127548 14441.357422 174.136215 75.702126 174.143906 93.4748 174.156967 46.392941 175.024628 32.680664 175.146957 23.863056 184.112839 56.060318 188.106964 95.591202 188.144089 78.072899 200.108765 46.49736 202.122589 1037.269409 202.157822 76.097504 229.18364 750.988342 230.154037 25202.384766 230.16391 63.923149 230.171402 43.715668 230.592239 10.940404 230.601776 10.464489 231.148514 45.695545 231.178207 22.258844 231.530487 13.7549 231.620926 15.456893 232.225647 18.347363 244.205551 1944.567139 244.224365 91.107498 245.219208 71.484711 254.18927 133.981766 272.200409 1128.124634 274.21582 15.45685 331.263184 18.089762 331.274994 15465.419922 331.291351 86.685806 331.298798 86.597092 332.293274 88.751984 332.64212 31.217968 333.182404 15.692027 333.579803 23.239222 END IONS BEGIN IONS TITLE=CCMSLIB00016265145 PEPMASS=311.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trepibutone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1 INCHI=InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19) INCHIAUX=YPTFHLJNWSJXKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265145 SCANS=1209 43.018326 126.046577 45.03368 71.408531 55.018162 973.649658 73.029503 231.726944 77.037643 118.854706 79.055359 117.519348 81.03363 248.428238 81.071449 80.248871 89.038795 63.028374 91.054443 197.714935 93.03524 162.709366 97.027527 116.611671 101.02272 150.334366 103.055298 45.462826 107.013489 70.069435 107.049599 482.555328 109.028336 1017.333557 111.044556 139.764114 115.055305 67.188316 119.049332 101.907951 123.045189 80.58622 125.023827 112.929337 126.03167 250.028839 135.043686 673.275635 135.050201 78.756233 135.059998 21.364281 137.023087 88.169067 146.069412 70.715927 147.041107 113.463959 147.046326 111.548943 151.038498 76.770821 153.018768 374.597961 153.054962 283.377258 155.070816 109.547623 163.038376 425.246582 163.075989 246.036926 179.032288 240.199188 181.047485 197.862061 181.085587 135.180328 191.071609 350.168274 193.086334 192.309158 207.063675 145.388412 209.082108 253.259827 209.115326 225.494766 219.101776 93.720093 220.109268 269.59552 235.095383 44.191177 236.104553 347.58429 237.110657 514.503662 237.117523 136.818771 247.097702 62.778603 247.138504 66.057312 265.143585 793.041992 END IONS BEGIN IONS TITLE=CCMSLIB00016265146 PEPMASS=438.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XL228 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1 INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28) INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265146 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265146 SCANS=1210 42.045002 215.150299 44.060249 288.216949 54.041111 203.132248 58.071911 621.772339 72.084251 115.405762 81.046944 142.329758 81.05822 160.245056 82.068581 258.877808 84.082588 392.005035 95.064102 92.264145 96.0839 580.4151 101.109604 272.85907 108.057068 113.575493 124.076599 1049.883911 149.085403 180.037827 150.101959 147.197845 173.081573 305.791748 202.107132 83.94342 215.104294 207.686478 216.125412 550.630371 231.124222 108.518913 244.129349 472.437775 258.145935 578.196899 268.134918 92.094414 270.147095 692.516968 294.151855 90.518913 312.15274 65.273514 315.20285 841.116577 325.149384 180.273178 325.156586 116.179108 327.203827 1576.221558 339.166046 1429.029053 353.181183 36.914963 355.197906 1108.934937 365.184357 100.944687 369.21991 274.952454 383.218994 101.537659 396.224518 1181.319214 407.233368 71.301979 438.271667 2822.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016265147 PEPMASS=548.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EDOXABAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCc2c(C1)sc(C(=O)NC1CC(C(=O)N(C)C)CCC1NC(=O)C(=O)Nc1ncc(Cl)cc1)n2 INCHI=InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34) INCHIAUX=HGVDHZBSSITLCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265147 SCANS=1211 44.059872 765.032898 46.074978 918.511536 70.99929 105.884872 72.048752 6246.583008 72.055443 68.652756 77.042091 166.799545 79.058151 405.896027 94.067032 570.338013 96.082581 1949.451904 100.077301 100.205215 106.066635 138.465225 107.051056 651.901123 111.995995 155.962341 112.023331 817.248291 122.05909 94.056961 124.075722 947.591003 129.022263 356.497681 130.006531 302.164581 139.086945 182.825195 140.017212 256.103394 152.107361 3425.069092 153.047623 2145.19165 155.000809 2396.878662 155.025055 128.821869 155.043854 160.812027 155.062607 340.406067 156.998917 556.496826 167.118439 441.511169 169.133286 1425.285034 181.041977 314.093811 182.995987 173.681168 184.991196 159.213287 190.068283 233.291977 195.113159 446.314362 198.068588 276.079742 200.022461 129.245819 205.078796 256.944092 212.139206 180.323532 238.122345 107.895584 250.098648 773.360962 260.085785 56.857388 261.063599 68.468857 275.131775 160.138153 276.115936 1333.189087 278.095337 63.889019 278.112274 109.705811 278.143555 127.671944 293.143616 407.559845 303.125946 305.386993 304.11142 735.312439 305.143158 491.285431 306.088287 87.623131 306.126709 1612.103638 319.119263 273.92392 321.072327 41.391338 321.138367 387.581757 323.1521 1173.625488 323.173187 45.906784 333.111298 127.451698 333.138 102.733452 337.019257 61.848915 348.185394 669.708618 349.072357 153.987488 349.130341 392.359558 349.168243 1823.410767 349.18222 251.566849 366.193665 97.571831 366.197906 818.118286 376.177643 290.674683 377.129242 61.129166 379.118988 120.557632 392.175842 344.716797 403.165649 157.659164 432.090118 260.137604 460.081909 250.032593 476.137878 120.762512 505.138031 284.561584 548.18158 157.768173 END IONS BEGIN IONS TITLE=CCMSLIB00016265148 PEPMASS=320.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cilansetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3 INCHI=InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3 INCHIAUX=NCNFDKWULDWJDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265148 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265148 SCANS=1212 53.046379 77.5494 83.063362 330.362274 115.054581 66.569611 129.069534 84.229118 141.070572 414.888824 142.064896 62.955692 143.074982 47.847553 153.070908 61.158852 154.066132 485.683502 154.078323 110.357521 167.072525 937.543335 167.078384 125.374062 168.080627 2788.298828 170.086838 46.220459 180.080429 1004.734497 182.095764 1457.358765 186.358353 56.564941 194.096832 562.735168 196.074097 61.873562 196.112 21990.267578 196.12822 99.050049 197.082504 673.354492 197.13298 13.144022 197.480667 43.85054 197.503647 15.281871 197.559494 13.093352 198.252792 24.473989 208.109955 264.999847 210.088593 71.469322 210.127441 12127.921875 210.97052 19.673504 211.011581 16.162745 211.688705 29.799639 212.592499 13.716484 238.122269 5174.355469 239.149307 35.217846 320.175598 5069.237305 320.188019 178.878632 END IONS BEGIN IONS TITLE=CCMSLIB00016265149 PEPMASS=568.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nelfinavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265149 SCANS=1213 28.060207 16.346144 44.060089 45.444973 44.988842 106.348083 58.072018 20.501331 69.038223 235.584808 77.042648 210.222824 79.057892 252.940933 86.060661 50.840816 94.067413 25.088459 95.051537 122.580956 101.00708 39.393085 107.050697 1043.376709 109.012024 149.966278 109.066154 338.748871 110.018166 38.629398 111.026772 11.760458 116.063705 63.366413 117.070648 134.429138 121.06559 187.269501 123.026741 3419.672119 123.044823 61.839382 125.02195 85.677567 125.062851 75.863617 128.062149 79.058556 133.06572 76.998207 134.060944 465.73056 135.025909 1053.608887 135.032516 45.020821 135.044586 30366.464844 135.05394 89.829124 135.214539 11.837815 135.382233 24.406246 135.612427 13.475232 136.009338 31.218063 137.041595 72.540047 137.048279 57.06139 138.12854 2327.356934 138.849869 45.681049 139.125748 42.142555 145.063934 27.888536 146.072571 93.308586 146.097336 70.864494 148.074753 175.017136 149.041489 304.378754 150.126556 308.430847 151.055161 42.41526 152.070816 720.78241 152.143707 530.959167 159.079605 162.50238 160.073944 51.838291 161.042389 400.618835 162.125748 34.51918 164.143875 90.019844 166.121597 68.596069 174.091614 157.330261 176.070923 206.174164 179.053055 535.03418 183.147079 29.519766 189.15033 45.508884 190.160339 734.298523 195.148102 41.817337 202.086731 477.672485 203.093353 20.615637 206.152191 52.531254 239.210373 494.572418 251.210464 63.084003 312.107697 215.049026 330.103271 51.747021 330.115875 12339.606445 330.136017 95.403259 331.110229 38.944828 331.132721 82.159348 331.93631 18.736067 332.112427 367.675873 333.205536 48.720634 399.232635 15.947161 399.246674 395.577667 400.244415 23.054987 449.228668 53.518627 467.23645 10145.387695 467.267365 22.891273 467.27475 12.95507 467.307617 38.354778 468.264862 25.579302 469.229645 507.012299 477.219269 39.204491 512.256897 109.453697 568.200317 23.096895 568.321899 1469.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016265150 PEPMASS=360.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DUP-860 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H15Cl2N3O/c1-13(16-4-2-3-5-17(16)20)18(24,10-23-12-21-11-22-23)14-6-8-15(19)9-7-14/h2-9,11-12,24H,1,10H2 INCHIAUX=RNKZWLLOIOLSMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265150 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265150 SCANS=1214 43.040504 721.27179 70.039024 103.533035 70.04493 96927.460938 70.055229 2173.247314 70.099525 23.562872 70.105095 81.809586 70.287735 355.318665 70.691055 36.838715 70.724678 30.15729 71.041473 611.326477 75.027031 525.143921 77.042923 423.313232 89.04113 576.706726 91.056313 476.368256 99.00135 246.686035 101.040039 479.03598 102.048218 639.547424 111.001015 6199.029785 115.054909 2434.223389 116.063248 3332.213867 116.312218 15.862745 125.015907 14418.694336 126.171745 28.756601 127.013329 1501.960327 129.01001 1051.139404 129.046768 224.798492 133.066269 99.177071 137.015274 3431.29541 138.994644 12091.754883 139.006271 2538.172363 140.992981 966.010803 141.010086 510.260132 144.055939 121.614113 149.013885 791.847351 151.03125 1447.717285 153.029251 176.077911 178.03952 32.194691 178.076401 72.799614 179.084656 186.029709 191.085251 780.05249 192.095169 163.753693 202.077499 1172.039429 203.085052 1967.198608 220.085617 114.054665 225.045441 67.136887 226.054718 384.779266 227.058807 320.919678 228.070435 159.672379 237.046387 351.277802 238.054489 4486.254883 240.049377 213.938782 254.05127 88.025642 256.063446 59.671154 261.024567 111.367332 263.022797 63.00882 273.022858 171.19252 END IONS BEGIN IONS TITLE=CCMSLIB00016265151 PEPMASS=539.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridyl]-2-(dibutylamino)ethanol [CCS=239.89]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 INCHI=InChI=1S/C29H32F6N2O/c1-3-5-15-37(16-6-4-2)19-27(38)22-17-25(20-7-11-23(12-8-20)28(30,31)32)36-26(18-22)21-9-13-24(14-10-21)29(33,34)35/h7-14,17-18,27,38H,3-6,15-16,19H2,1-2H3 INCHIAUX=RTUBXSRHTMHYRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265151 SCANS=1215 38.027897 266.213562 39.034698 887.297241 39.516518 57.009132 41.049854 2847.372314 41.51511 26.846441 42.047283 180.145905 43.029354 159.806992 44.060177 1270.132935 44.06731 43.993359 48.764019 65.12542 55.061981 219.998825 57.07708 5457.452637 57.084591 121.966179 58.071983 4370.759766 58.082207 165.387253 74.101234 707.476807 84.083504 99.420525 86.098976 1828.709351 86.109856 22.770807 100.114006 15029.724609 100.124138 134.54306 100.757965 16.51664 101.107666 104.497314 117.057396 51.076641 128.144943 228.716614 130.159592 1286.29248 142.159164 9617.742188 142.174164 62.010574 143.319595 39.363316 154.076035 104.268394 159.041336 181.526474 167.073959 106.029648 325.108002 85.143654 382.103149 2773.041016 393.093719 71.219231 394.103149 1326.294189 398.095886 873.878601 406.106567 112.216492 409.113281 5131.959961 421.113708 64.416733 423.128387 1185.027466 437.144135 3085.845703 465.176544 10176.311523 465.193634 266.468872 465.213928 35.820129 468.79129 49.879177 479.193085 3822.371826 483.188049 815.95575 498.671234 27.628492 521.239075 28760.46875 521.267517 233.840057 521.351501 26.905184 521.539062 33.353966 521.647644 17.230835 521.902649 22.763481 522.059265 19.008518 522.583557 93.545799 523.482605 15.010015 523.941345 20.608171 539.206238 137.953079 539.249268 38772.121094 539.88031 11.895167 541.032837 38.286293 541.209534 12.097109 END IONS BEGIN IONS TITLE=CCMSLIB00016265152 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XL019 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)cc1)C1CCCN1 INCHI=InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30) INCHIAUX=ISOCDPQFIXDIMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265152 SCANS=1216 70.069977 788.158386 91.056259 44.805126 105.059013 208.318344 118.055321 35.165253 120.069839 48.89484 163.098053 57.204941 304.155243 69.523529 348.182098 2119.020996 348.20993 20.059502 376.173462 40.569233 376.179047 40.480347 445.233795 947.439331 446.239563 108.539047 446.252502 55.060638 END IONS BEGIN IONS TITLE=CCMSLIB00016265153 PEPMASS=520.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IDARUBICIN [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3 INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265153 SCANS=1217 86.063232 173.253693 152.066025 93.002846 305.705963 10.478385 END IONS BEGIN IONS TITLE=CCMSLIB00016265154 PEPMASS=441.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ibrutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28) INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265154 SCANS=1218 42.04512 95.732018 55.025307 1244.568848 55.062588 184.278473 56.056854 438.428131 57.076061 14.37923 65.043839 163.914368 67.05928 216.816101 68.053879 51.165836 77.042099 61.245838 82.068169 252.566864 84.048363 321.746307 84.083939 16303.137695 84.09478 113.235703 84.978889 14.624175 85.080635 119.292374 93.036682 101.362885 110.09584 39.120857 138.091873 9654.384766 138.104614 46.757904 138.112213 28.424328 139.106079 40.846867 183.082001 45.539429 184.074966 40.332714 210.076294 61.966492 304.082428 31.273777 304.119507 6862.660645 304.137085 65.230309 358.133057 114.06427 387.190887 241.397583 441.204865 2708.905029 442.147003 15.614163 END IONS BEGIN IONS TITLE=CCMSLIB00016265155 PEPMASS=542.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Boceprevir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37) INCHIAUX=LHHCSNFAOIFYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265155 SCANS=1219 86.099442 54.848938 110.097931 27.071482 453.325348 29.706293 469.243195 556.152466 469.316925 39.024017 470.234863 42.624065 497.31012 31.760088 542.331177 1538.193848 542.431824 14.285846 543.329407 90.863846 545.924133 13.615567 621.413147 18.162735 END IONS BEGIN IONS TITLE=CCMSLIB00016265156 PEPMASS=520.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Boceprevir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37) INCHIAUX=LHHCSNFAOIFYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265156 SCANS=1220 43.029163 26.946024 44.700157 22.852486 55.063919 25.507586 67.057861 16.148478 68.054482 599.776672 68.059753 37.342251 69.075371 99.022881 73.067711 16.303202 79.057014 11.210576 81.07354 245.687485 85.041878 19.451105 86.099396 2037.400269 86.109085 18.853859 86.113876 14.322822 87.096565 20.189045 93.073135 39.267204 95.074265 27.538485 97.068039 19.28149 98.097885 47.490105 98.652885 14.801438 109.065971 699.973755 109.071106 33.578766 110.097816 3184.411621 110.10675 28.181881 119.087265 17.334738 121.065475 10.351707 124.087463 15.989533 125.109543 36.584923 126.09166 19.357235 128.106583 29.097021 129.10054 58.013031 129.105743 53.480396 138.09317 17.869902 153.102554 204.002304 171.113861 76.357094 185.166122 78.729111 213.15918 121.491646 223.17952 63.552013 226.120514 143.533432 251.168106 21.411564 251.177719 15.764272 279.171143 122.638474 290.189362 20.727997 308.167175 16.168076 308.175385 18.673113 308.190643 51.490623 308.19696 2467.381104 308.216766 62.170147 308.227814 22.570118 309.206177 27.431894 313.194183 23.528719 421.28009 206.936264 421.28656 50.846371 END IONS BEGIN IONS TITLE=CCMSLIB00016265157 PEPMASS=431.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Resocortol butyrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3 INCHIAUX=NYLJGSLNIOEAHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265157 SCANS=1221 39.034885 145.4702 41.049809 458.408508 43.028294 210.333252 43.065742 766.544983 55.06229 396.346619 57.040493 5694.874023 65.043236 80.600464 67.059517 277.715302 69.074783 378.697571 71.054482 390.344543 77.041687 244.244217 79.057693 769.487671 79.794609 33.865364 81.072929 1440.907227 83.052383 593.960205 91.056389 1247.768188 93.07196 1818.224731 94.080452 137.395172 95.053062 70.993324 95.087631 1122.01001 97.066856 2670.051025 97.078697 109.033142 97.087982 59.141312 99.045662 431.933502 105.071571 2545.487793 107.050079 267.772827 107.086967 952.353027 109.066345 1424.516235 117.070465 700.056396 119.086205 1097.008667 121.065361 7423.60498 121.074158 195.860992 121.103302 383.194031 123.081268 2667.620117 123.097481 65.357651 123.116653 105.843269 129.070312 887.725769 131.086304 898.019592 133.06604 116.902878 133.102295 947.200928 135.081604 412.519104 135.116318 179.170074 137.096115 426.380157 143.085587 1233.591431 145.102158 2109.168457 147.080353 563.451111 147.117767 2517.85791 149.096573 134.814499 149.134018 465.955597 151.112701 99.929344 155.085632 429.915985 157.101685 692.232178 158.069778 159.079407 159.080444 397.85202 159.11618 691.596619 161.096527 273.211975 161.132751 963.381348 163.111328 1248.037354 168.094345 137.980209 169.103134 316.526978 171.11586 312.615875 172.084946 140.421631 173.095062 346.712708 173.133041 1302.859253 175.112213 492.423492 181.10379 138.82785 183.116867 941.313232 185.132004 2106.242188 185.144516 108.055237 187.148392 204.048569 189.127243 103.790337 195.117508 354.532104 197.130737 486.103577 199.114578 252.72612 199.147873 428.803223 201.127472 363.434753 207.116974 105.037514 209.132111 343.107941 211.148254 455.138794 221.131744 96.832222 227.141998 286.373077 241.159821 178.922668 241.19841 98.324509 250.171829 210.14743 251.141785 56.421635 251.179184 832.088135 253.15947 676.684143 267.176361 992.998352 269.190491 2611.499756 283.2052 230.311157 285.185425 89.843269 286.193054 165.187576 287.201904 875.515869 307.207581 317.713013 325.218079 634.614929 END IONS BEGIN IONS TITLE=CCMSLIB00016265158 PEPMASS=312.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10635185 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(CN1CCN(c2ccccc2)CC1)c1cnc(C)cc1 INCHI=InChI=1S/C19H25N3O/c1-16-8-9-17(14-20-16)19(23-2)15-21-10-12-22(13-11-21)18-6-4-3-5-7-18/h3-9,14,19H,10-13,15H2,1-2H3 INCHIAUX=QSDNOTUDVKSSLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265158 SCANS=1222 21.852022 31.128176 41.038166 90.534996 42.033455 662.159241 44.048771 178.286575 51.02261 374.932953 51.028072 101.571297 53.038094 130.727936 56.049381 988.883728 56.370075 60.74506 65.038261 1197.46521 67.0541 678.314758 68.048988 556.503723 70.048454 92.126671 70.064697 1788.447998 70.074989 101.813148 77.038193 14058.65918 77.048798 204.113037 78.033798 386.06427 79.053688 2185.560059 79.063957 10.816635 80.049202 1242.299805 82.064995 659.00592 83.06044 186.355164 91.053864 3446.521973 92.049232 4250.473145 93.069481 1685.44043 94.065002 855.193787 95.049461 556.554749 103.053558 1793.082764 104.04895 17410.724609 104.060921 243.464905 105.044479 533.778687 105.057243 70.324692 105.06971 725.991211 106.064568 5339.26416 108.080406 803.400208 110.058899 202.84845 111.06176 93.952827 115.054199 526.66626 116.048698 153.690933 117.043732 378.384155 117.056953 3380.632812 117.067902 436.119293 118.064781 4751.483398 118.072968 191.790604 118.252876 10.093397 119.060272 280.141052 119.068619 66.015297 120.025925 27.610203 120.033989 95.100166 120.080292 42298.082031 120.092041 362.074158 122.06012 2646.336182 122.080238 40.784126 122.096329 380.749725 123.070816 71.609222 127.053734 127.41169 128.048981 91.886185 128.061081 246.913574 130.063522 895.523682 130.07283 141.132339 131.059952 1370.561523 131.067612 15.611625 131.922058 11.661813 132.080536 13344.462891 132.088074 77.400253 132.093491 66.314819 133.07605 770.269104 134.059616 1105.477173 134.068954 39.163116 134.096191 2190.518799 135.063354 47.146862 137.081696 133.143967 138.093369 144.954254 143.072388 214.488235 144.080139 3345.265137 145.075439 4250.01709 145.086655 841.692261 146.076218 62.999485 146.096237 1430.885254 147.096695 34.385124 148.098648 194.280365 148.11322 100.025208 149.105728 85.548088 150.090637 416.707794 152.106537 74.480133 158.095551 135.460388 159.09166 2829.312744 160.098907 19908.322266 160.11554 151.020554 161.125275 34.157063 161.37944 25.776228 163.1194 74.554558 170.098694 89.749435 171.095337 63.230873 173.107224 8284.05957 173.119888 24.569857 174.114487 1403.813354 174.127075 146.574005 175.122162 5295.979492 187.121857 433.098816 199.12442 76.074478 210.114914 543.666809 210.124298 45.179718 210.141129 69.154938 211.115585 228.331238 211.122787 994.04541 214.144836 62.517338 223.123093 1019.7229 237.140549 110.063599 264.150909 77.104149 279.173889 58.149754 280.180603 8953.772461 280.200806 119.096497 312.20752 57.778286 END IONS BEGIN IONS TITLE=CCMSLIB00016265159 PEPMASS=297.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vinconate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCc2c3C1CC=C(C(=O)OC)n3c1ccccc21 INCHI=InChI=1S/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3 INCHIAUX=JWOSSISWAJNJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265159 SCANS=1223 58.064739 27947.322266 58.074127 158.614655 58.889359 21.613688 59.242939 19.460506 153.069092 393.727325 167.073654 76.770706 179.072708 124.839149 180.080597 5731.77002 181.099228 133.389191 194.09758 157.388229 196.114243 165.624237 208.075089 831.256958 222.092377 81.537575 225.077682 245.836273 238.077759 112.690758 238.087387 362.177155 240.102066 6212.620605 240.116913 163.598602 254.109238 114.725876 254.119583 630.159302 END IONS BEGIN IONS TITLE=CCMSLIB00016265160 PEPMASS=337.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cbl0137 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)n(CCNC(C)C)c1c2cc(C(C)=O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3 INCHIAUX=JKCSODVERGVDLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265160 SCANS=1224 26.449389 12.189104 29.820013 36.291592 39.022652 219.610046 41.03849 349.699646 42.033726 85.464035 43.017586 8747.727539 43.022804 279.06601 43.054237 490.207733 43.419201 14.795292 44.049435 7782.331543 86.059547 3667.884521 86.096306 6956.966797 86.10524 144.415192 116.153809 60.300632 166.065353 79.091927 167.072571 434.665924 168.06987 87.419304 168.079666 1210.190186 177.070251 127.719551 180.081833 80.206268 192.079376 316.606567 193.088425 676.728821 194.096512 15361.543945 195.42308 32.605591 210.092468 675.047363 210.12793 99.127724 211.122864 588.97583 218.095123 141.273529 222.091965 115.697823 236.107056 5324.888672 236.143402 330.345856 252.10408 283.413544 253.13385 3329.500488 260.108978 68.761909 264.103821 110.472595 277.133636 208.761627 278.117126 6256.551758 279.111969 85.520073 295.144257 1373.158447 295.179504 361.203796 337.190704 274.664398 END IONS BEGIN IONS TITLE=CCMSLIB00016265161 PEPMASS=347.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Traboxopine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(C)C)CN1c2ccccc2OCOc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2O2/c1-14(11-21(2)3)12-22-16-6-4-5-7-18(16)23-13-24-19-9-8-15(20)10-17(19)22/h4-10,14H,11-13H2,1-3H3 INCHIAUX=SQODSURYUNVIBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265161 SCANS=1225 31.531109 54.174725 36.913437 39.988651 42.033775 501.159637 44.049248 362.667084 46.065346 102.463364 56.049721 237.973068 56.057064 133.200409 57.069248 87.307892 58.064793 25546.566406 58.073475 198.307343 58.112019 18.881531 58.287113 11.08634 58.406242 15.53497 58.427582 14.293834 58.639778 11.845934 59.06345 65.043968 70.064751 336.935547 72.079758 142.380905 77.038429 251.095978 79.053802 189.550873 83.039917 42.95903 84.080841 165.47316 85.087967 754.671692 85.09417 42.134579 91.054863 199.908905 93.032188 79.897644 95.04847 57.913715 98.999557 162.38298 100.111824 12990.080078 100.123291 160.186981 101.060699 28.906523 107.048836 306.522766 110.999405 76.620346 113.016708 57.029198 114.011993 38.841537 119.085548 44.085587 120.043579 363.434814 126.010315 42.911797 132.045013 89.072571 134.058304 29.128946 138.010498 65.70871 141.010117 324.349762 146.060364 55.823681 149.045044 16.747559 154.00412 267.200867 160.074677 56.539852 166.004745 103.543304 167.013168 94.70639 168.081161 57.656967 187.101288 56.450623 196.053894 127.979904 196.076889 32.759338 197.084442 30.907173 217.027863 135.754822 224.070969 276.282288 225.078415 1882.78479 226.078201 122.832588 226.838928 17.265326 231.045792 38.898506 232.051086 88.371529 245.022354 438.450226 245.033005 48.160248 259.841919 20.59831 260.046997 3729.198975 266.115997 69.711876 267.124359 187.627441 272.078674 55.867764 272.084503 84.736046 274.10083 214.459518 302.094299 676.481934 304.090027 77.414841 347.151276 1490.110229 347.161133 55.412968 349.140808 27.496822 END IONS BEGIN IONS TITLE=CCMSLIB00016265162 PEPMASS=705.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTK-853 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1cc(F)c(OC(F)(F)F)cc1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42) INCHIAUX=JQLOVYLALGSISI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265162 SCANS=1226 110.999794 147.255035 123.080612 63.043892 124.021866 67.053024 127.032623 70.361725 177.034805 336.933228 178.043457 634.285828 191.040192 82.803474 191.052017 64.153496 192.04686 214.834213 192.059006 100.066895 192.066711 50.620396 193.026627 985.441406 193.053101 658.886108 194.039444 136.587067 205.053696 2512.899658 206.071396 120.340218 206.338318 11.898388 207.050812 184.9319 217.057236 62.64352 218.063477 122.207848 219.070068 350.678741 231.056412 69.279892 231.066849 77.082581 232.066299 162.837494 258.080719 287.353821 259.081085 66.525009 260.095886 14174.444336 260.114441 59.280922 261.087219 314.47229 262.090851 602.235229 469.07605 32.42783 704.217529 35.910404 704.752991 27.113689 705.013916 150.218109 705.096497 306.695343 705.119995 52276.554688 705.150024 1425.025146 705.566223 19.614378 705.818848 61.456898 705.906494 55.369423 706.069275 95.41954 706.181519 36.548126 706.217224 17.631681 706.241821 34.168182 706.331787 22.136326 706.730652 20.164091 706.865173 10.280315 706.973755 13.815017 707.054321 29.501427 707.638733 48.345829 707.685242 31.180544 707.829956 16.922543 708.031677 16.045527 708.880676 14.944732 711.634888 15.737809 END IONS BEGIN IONS TITLE=CCMSLIB00016265163 PEPMASS=408.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sitagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2 INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265163 SCANS=1227 43.017208 511.261292 44.049316 98.643028 55.02874 109.793961 56.049278 4398.238281 127.03495 7181.713379 127.545776 34.612846 134.038605 940.605774 137.031906 458.667938 138.026703 1878.045166 145.026306 348.95929 151.034698 656.449951 154.045837 6499.287109 168.039154 163.360825 171.041183 1920.970093 174.052765 18488.382812 174.065002 170.066757 178.02478 107.975082 193.069977 10440.138672 219.047882 355.631073 235.080444 5236.644531 235.097 28.955427 391.100128 580.663696 END IONS BEGIN IONS TITLE=CCMSLIB00016265164 PEPMASS=317.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMQUINATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1cc2c(cc1N(CC)CC)[nH]cc(C(=O)OC)c2=O INCHI=InChI=1S/C18H24N2O3/c1-5-8-12-9-13-15(10-16(12)20(6-2)7-3)19-11-14(17(13)21)18(22)23-4/h9-11H,5-8H2,1-4H3,(H,19,21) INCHIAUX=NMYCTBARPUAEQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265164 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265164 SCANS=1228 72.079674 96.399704 91.05394 188.720093 105.069084 95.432602 117.057175 326.207275 117.069 165.817947 119.068077 82.502327 120.079651 85.149567 129.070328 81.760902 130.064743 332.422729 132.080215 197.056396 133.087204 97.727249 134.095673 46.501289 142.066696 107.43512 142.078979 26.756252 143.072922 138.431519 144.080429 1936.88208 145.07547 63.087849 154.063889 69.982239 155.059219 92.109642 156.068573 354.332825 156.082687 29.494331 157.075424 606.225281 158.096222 680.297302 162.129501 226.260147 170.084671 335.424072 170.098984 32.606327 171.053787 85.837685 171.091522 3175.758789 172.088394 129.883255 185.105988 667.677185 185.127563 78.135139 186.079697 54.862076 189.136322 128.643478 190.141342 97.483742 199.087784 81.258316 200.094284 455.682587 200.130325 3844.547119 211.050659 78.915352 213.099487 131.759064 214.110428 159.803772 214.146729 700.431885 215.080368 417.518951 227.082153 809.352905 228.125519 1372.531006 229.168777 194.827072 241.097534 460.980286 255.113235 147.666733 256.120575 1621.706787 257.128662 1820.141113 257.146423 62.279728 257.164612 553.272461 285.141998 74.471085 285.159485 41912.570312 285.179871 135.361389 285.648499 41.867958 285.659119 37.53281 286.184967 10.620059 286.525146 13.436731 286.773132 13.99448 286.914856 22.551392 287.429779 30.915051 303.171143 1546.272339 317.186951 183.693878 318.188568 49.003693 END IONS BEGIN IONS TITLE=CCMSLIB00016265165 PEPMASS=498.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IDARUBICIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3 INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265165 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265165 SCANS=1229 41.03833 117.450912 43.017933 1465.134033 44.049393 1718.100952 45.033672 248.341766 58.064877 1262.381104 60.044151 1601.036865 61.028748 131.440155 67.054253 125.19725 68.049301 355.317688 69.03299 1020.147095 71.048515 1205.931396 72.043915 4300.907715 84.081017 298.268463 86.059685 11397.560547 86.072769 46.438908 86.964676 17.388853 91.05368 1068.554443 95.048462 434.188995 104.069946 121.897095 105.033157 923.051636 112.075752 682.767212 113.059105 1046.485596 115.05529 178.49321 130.086411 2629.051514 133.0271 474.85199 143.046982 57.523643 203.085129 99.044067 207.079315 134.366241 291.064758 16573.052734 291.08609 81.980331 292.077911 126.678871 292.107849 27.701391 305.081726 100.356949 309.072662 71.245018 315.065094 200.089645 333.076935 1704.123169 END IONS BEGIN IONS TITLE=CCMSLIB00016265166 PEPMASS=356.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amodiaquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265166 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265166 SCANS=1230 74.096642 283.735229 77.038658 801.006897 92.048668 138.424286 105.034515 456.492188 118.066139 93.317703 128.050735 128.770599 138.011215 80.984955 163.017395 375.280457 167.074799 423.7742 169.085663 94.514191 177.034637 416.276733 179.03511 320.53125 188.026779 124.938484 189.020706 134.803055 190.022537 54.641338 200.022141 61.256504 201.033539 112.096268 202.044205 215.697815 203.033066 75.317757 203.07402 137.765289 204.08017 164.314728 219.090042 74.252625 220.098373 244.879318 227.035995 94.456177 228.059479 140.50528 239.048401 97.431534 240.044662 211.318405 244.040085 70.140984 253.049271 138.925888 255.069641 420.940033 267.042236 32.356762 283.063538 32809.171875 283.082947 205.801102 284.427643 42.248356 285.088745 107.979942 285.195984 18.35462 END IONS BEGIN IONS TITLE=CCMSLIB00016265167 PEPMASS=450.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=100277-62-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN1C(=O)C(NC(CCCCC2CCNCC2)C(=O)O)CSc2ccccc21 INCHI=InChI=1S/C22H31N3O5S/c26-20(27)13-25-18-7-3-4-8-19(18)31-14-17(21(25)28)24-16(22(29)30)6-2-1-5-15-9-11-23-12-10-15/h3-4,7-8,15-17,23-24H,1-2,5-6,9-14H2,(H,26,27)(H,29,30) INCHIAUX=VGLXNWGVKZBOQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265167 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265167 SCANS=1231 55.053658 159.565842 56.049885 307.936951 58.064724 311.00238 67.053764 192.561859 79.054405 306.588196 80.049751 167.932175 82.065193 963.93457 83.085838 146.631287 91.054176 170.045486 93.070091 121.369514 94.065887 100.717476 98.096222 88.91301 100.111671 233.495621 108.081223 75.737434 109.009148 176.524338 109.098701 139.604965 115.134659 120.739822 118.064827 1684.896484 121.099297 137.588974 123.117386 100.434952 130.064392 278.694336 135.026855 429.628906 136.021927 3102.411133 136.031158 259.447784 138.037567 231.390274 138.128494 101.802879 140.142242 59.933762 148.994064 125.50119 149.029373 6132.566895 149.042679 150.653625 150.127777 1768.756226 151.025391 189.151642 152.143707 1092.087646 154.158752 494.663177 162.037445 4954.151367 162.04837 96.304863 162.056549 147.609726 164.033142 177.306458 166.159653 63.543495 169.170166 3739.524414 170.15416 4114.027344 174.052628 77.499603 178.160965 92.30407 182.02774 644.477234 190.032501 505.120514 194.027039 2686.308838 194.049759 110.347168 195.187408 419.916992 197.201218 191.648056 208.043015 6197.190918 215.175522 11364.632812 216.954437 17.065443 220.041931 92.805267 227.175903 336.743011 236.037689 3422.94043 239.174942 150.108536 404.200775 5216.370117 423.214508 126.545883 450.207306 5086.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016265168 PEPMASS=428.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rpr208707 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(NS(=O)(=O)c2cc3c(cccn3)s2)CCN1Cc1cc2c(cncc2)[nH]1 INCHI=InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2 INCHIAUX=PLXOQMHGHDZMSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265168 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265168 SCANS=1232 42.035244 198.796799 56.051167 178.435806 77.03759 317.420258 78.033463 182.396545 98.007904 72.939453 99.054642 198.085617 104.049416 1079.525635 105.045357 267.945404 119.060677 653.888428 122.006393 254.857727 129.045105 195.056091 130.931305 35.807892 130.972549 44.984299 131.060318 51248.421875 131.074097 513.514587 131.153442 60.422482 131.392624 16.686253 131.645172 10.837864 131.817825 75.354485 131.853668 18.581055 132.047089 47.344635 132.077988 193.916473 132.083252 125.309906 132.353302 20.603937 132.9104 24.054277 134.006058 844.95874 136.021332 676.28418 136.033844 46.098377 145.074417 105.951347 146.071854 445.202728 147.087311 59.511951 148.087128 59.768932 152.015015 87.235863 153.977737 145.368561 158.071228 360.175293 159.078827 760.64032 160.086563 930.143494 169.077774 98.585609 174.066345 278.720551 177.046631 415.356415 177.052887 62.746643 181.973434 724.830139 183.968033 148.441315 184.086258 357.344177 185.070801 183.871292 186.10321 51.719547 197.966599 437.816467 199.983978 273.505463 201.088516 42.90316 212.081848 524.38855 213.113464 422.547913 214.098282 314.458679 229.108704 3661.339844 234.070877 54.579197 241.012421 291.888519 253.009781 741.976685 282.03656 471.036194 298.032013 4138.668457 364.124023 530.979492 427.841736 39.509266 428.001495 18.094067 428.085052 28195.40625 428.106812 115.316338 428.306396 44.734962 429.412811 28.844696 429.431335 26.380085 429.672241 12.670471 430.873962 39.445225 431.443878 50.213245 END IONS BEGIN IONS TITLE=CCMSLIB00016265169 PEPMASS=276.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR252384 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc2CCCc3c(nc(-c4cnccc4)[nH]3)-c2c1 INCHI=InChI=1S/C18H17N3/c1-12-7-8-13-4-2-6-16-17(15(13)10-12)21-18(20-16)14-5-3-9-19-11-14/h3,5,7-11H,2,4,6H2,1H3,(H,20,21) INCHIAUX=UMPMAFOKUASNEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265169 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265169 SCANS=1233 78.034798 73.137199 91.05397 181.920593 103.054802 21.632111 104.050034 39.574047 105.044228 205.027435 105.050072 59.148869 105.070038 1089.831665 115.054306 208.848648 116.063408 55.120914 117.069466 579.633484 117.074394 111.903542 128.046204 48.971645 128.063568 78.153084 129.070648 285.588928 130.06572 574.064514 130.077667 751.681702 130.086533 47.134834 142.063751 74.05471 143.084869 78.360359 144.058075 42.095306 144.080704 2931.80249 144.08844 146.408234 145.101151 1372.750122 145.11647 27.687086 153.069931 125.881294 155.085083 285.520233 157.087448 361.693329 172.112503 471.744354 248.117569 57.785049 248.125504 58.122704 276.14978 4709.822266 END IONS BEGIN IONS TITLE=CCMSLIB00016265170 PEPMASS=314.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BEMESETRON [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2 INCHI=InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3 INCHIAUX=MNJNPLVXBISNSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265170 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265170 SCANS=1234 39.02306 44.982853 41.038445 158.696228 42.034321 97.313423 44.049591 265.462494 44.052975 22.909485 51.02319 263.438721 55.054832 186.386703 56.049522 164.46199 65.03894 260.381256 67.054115 4401.709961 67.059738 18.375061 67.065948 19.867455 68.049545 844.96759 70.064987 331.290802 77.038574 5621.614258 77.046379 175.069473 77.051682 28.078495 79.053505 90.260384 80.050095 189.495255 81.07 99.132935 82.064995 346.485809 91.05426 5520.567383 91.060425 140.974854 93.060997 56.310295 93.069763 11582.52832 93.078842 76.348038 94.030525 24.031193 94.065231 97.040779 95.048782 339.586121 95.085556 773.209717 96.079704 653.215881 98.096367 66.798836 105.044128 222.428589 108.081482 375.153625 108.982918 101.796394 122.096275 89.369469 124.112045 14185.529297 124.12352 258.79425 144.960464 220.882492 162.969437 114.897331 172.955276 616.497864 172.967407 181.148331 174.953247 40.586571 314.071289 5492.408203 314.093658 53.573429 END IONS BEGIN IONS TITLE=CCMSLIB00016265171 PEPMASS=438.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alpertine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(CCN2CCN(c3ccccc3)CC2)c2cc(OC)c(OC)cc2[nH]1 INCHI=InChI=1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3 INCHIAUX=RXAVJRAUFOPBOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265171 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265171 SCANS=1235 42.033844 1052.292603 44.049469 59.191174 70.053612 63.725868 70.065231 18347.650391 70.07589 199.324493 71.016502 12.086558 71.061523 89.036476 71.137665 28.292379 77.039124 322.696136 82.064331 325.124176 91.054489 134.914383 97.076569 63.25069 98.100861 25.488831 102.04734 42.219276 104.049683 3888.541504 104.056221 50.632015 104.060234 85.28138 105.046196 52.430954 105.069397 161.909378 115.055099 458.673737 116.05024 288.397858 117.069878 141.684738 119.050201 67.426025 120.080406 128.840851 121.064308 83.881729 128.049438 144.771378 130.067093 30.03232 131.072449 68.28775 132.05455 35.691586 132.080872 13341.083008 132.092819 90.702187 132.104202 37.677887 133.064896 88.742508 135.04567 49.400234 135.098724 28.103567 140.050507 71.433388 141.057785 75.274734 142.065674 215.156113 142.080185 41.051563 143.049606 78.290123 144.045044 54.727245 144.054489 92.407799 144.080338 323.484985 145.065384 154.93573 146.060593 366.873688 146.072418 80.397522 146.095184 70.18927 147.044006 54.022404 147.090424 108.182678 155.037094 64.283226 156.043243 103.729149 157.051407 148.933395 158.059509 364.466888 158.067917 50.906662 159.067505 405.108643 159.093384 28.499607 160.049866 108.321846 160.099564 3659.681396 160.113708 54.670921 161.063492 48.813026 161.104782 125.459846 162.053009 70.0522 162.059433 78.454628 162.068558 51.223083 163.124359 86.717941 170.059372 253.542267 170.069351 27.046404 171.06781 1668.418457 172.038422 50.029991 173.083344 99.894012 173.107468 242.807709 175.074509 155.211563 175.082077 33.577866 175.092468 21.768822 175.112793 117.229034 175.123154 23715.509766 175.131744 64.193405 175.139557 119.851257 175.241547 22.523655 175.823624 11.162004 176.068344 69.019356 176.112274 10.108229 176.118622 53.393482 176.929688 14.368203 177.076523 30.233143 177.292603 17.541809 186.053879 76.917 187.061829 334.953857 189.080276 59.441677 202.086075 1612.419067 214.044693 47.504356 220.097855 156.832245 222.069458 41.79401 230.081512 11193.819336 230.098984 40.751167 231.162155 11.739357 231.220169 12.196372 232.095047 255.610596 232.110092 50.346172 232.13707 26.154039 247.083023 135.701126 248.092178 2468.508789 248.127716 74.384987 250.108749 89.269753 276.123322 2724.84082 361.180847 79.420563 438.240509 359.279022 END IONS BEGIN IONS TITLE=CCMSLIB00016265172 PEPMASS=555.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zolasartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1cc2c(cc1)oc(-c1ccccc1-c1n[nH]nn1)c2Br INCHI=InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31) INCHIAUX=FIKYECRHLXONOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265172 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265172 SCANS=1236 189.069595 110.685455 191.073853 67.573097 216.070908 44.898132 218.071838 1361.10437 218.084427 1900.199097 219.0681 98.190529 229.070999 70.805679 245.069611 342.354889 246.078842 2926.385742 295.984741 233.317154 297.002838 222.575836 297.981415 442.169525 324.996368 372.99118 326.994446 347.509399 353.004425 626.11792 355.002594 938.088318 END IONS BEGIN IONS TITLE=CCMSLIB00016265173 PEPMASS=320.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chloroquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265173 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265173 SCANS=1237 39.023968 306.022949 41.038967 558.859375 44.049553 51.710999 58.065273 562.936096 58.072426 54.09462 69.069916 1641.488647 74.096306 1036.133057 86.096512 6344.73291 86.10965 95.09462 98.096809 1575.110107 112.113472 458.361847 114.127403 49.398983 117.057442 151.966766 140.142929 121.156006 142.158936 3534.841309 142.166199 112.51416 143.060455 124.434784 156.067886 353.175751 163.016678 137.214828 164.025314 471.360779 178.030136 106.227615 179.037155 3160.268311 191.036728 1346.302002 205.051239 251.050644 247.099518 9536.214844 320.190826 246.440445 END IONS BEGIN IONS TITLE=CCMSLIB00016265174 PEPMASS=282.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LUFIRONIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCNC(=O)c1cc(C(=O)NCCOC)ncc1 INCHI=InChI=1S/C13H19N3O4/c1-19-7-5-15-12(17)10-3-4-14-11(9-10)13(18)16-6-8-20-2/h3-4,9H,5-8H2,1-2H3,(H,15,17)(H,16,18) INCHIAUX=JUCNGMPTCXPMNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265174 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265174 SCANS=1238 43.018044 332.524689 44.049732 324.383453 45.033863 1578.071899 45.046719 60.23764 49.007576 106.04071 51.023132 1522.894897 52.01815 43.542183 59.04903 1957.32666 66.009789 324.016968 66.033096 133.169281 70.028381 386.597046 74.060303 1327.780273 76.018219 4263.462402 76.028229 70.563385 78.034012 8349.916016 81.034348 969.16156 92.049965 271.784302 93.044914 114.237556 94.031349 91.486389 102.057495 180.89978 103.029228 6508.730957 104.013458 3819.745361 104.023445 104.328011 104.050179 518.880798 105.044952 938.482178 106.02877 5320.369141 106.065979 149.849243 108.044533 1658.97229 119.060211 1296.574585 120.044472 422.31076 121.03952 784.028931 121.053261 139.991165 129.045197 76.811279 131.024323 7580.848633 131.045792 92.249306 136.039856 2565.985596 136.074997 433.038116 146.070801 1219.587524 147.048615 136.247604 147.055481 3858.928223 148.051132 372.527832 149.071014 2317.89624 150.055328 439.948944 161.071701 114.399796 165.066544 362.726898 174.066132 6559.583984 175.050858 635.619019 179.08223 2176.714844 190.097565 100.414833 197.091629 527.009399 206.092346 3985.185059 207.076355 565.912781 208.437332 10.768631 218.092636 1557.783691 250.118942 6064.016602 END IONS BEGIN IONS TITLE=CCMSLIB00016265175 PEPMASS=457.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NP47NXK9LL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnnc1C(C=CC(O)CC(O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33) INCHIAUX=HPFIYXJJZZWEPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265175 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265175 SCANS=1239 43.017654 209.954849 56.050129 89.771149 57.045059 51.149078 68.049736 155.411636 71.012421 964.921631 80.049553 85.41452 89.022758 207.787262 91.054718 85.259865 94.065887 136.977234 109.044739 1859.19458 109.07386 56.4604 111.044136 48.901676 120.069542 75.074936 121.044617 180.593765 123.025436 338.085083 133.046051 132.512207 136.055084 283.505188 149.06543 49.538788 160.054657 26.914885 162.068039 43.889439 165.06871 168.703339 171.061569 114.83712 172.054901 104.064949 174.070663 47.32637 183.060379 266.301971 185.064621 135.038116 197.075928 64.863747 198.070953 196.283569 201.050568 74.542877 203.067047 852.506714 203.075119 104.231728 212.087357 146.37561 213.080536 64.278587 215.068924 28.7391 220.067947 61.675159 221.075317 92.744278 225.086899 44.642082 227.062836 150.259216 227.096298 65.328857 236.363174 11.362992 237.080765 47.111454 238.090607 132.79097 241.068268 53.612782 241.081894 37.72229 243.087662 49.961586 247.090942 77.768837 250.068436 110.994041 251.10022 29.815699 252.056793 56.743458 252.064301 322.888824 252.073624 43.788029 255.085617 76.555069 265.080353 57.085869 267.071594 58.569386 267.087036 170.226654 267.095459 122.149384 272.096771 43.193127 278.088226 43.033596 279.086639 77.351585 279.097687 56.613647 281.086334 329.594818 282.109741 174.409805 283.102539 38.305099 284.110992 88.108887 287.101654 104.83316 289.109802 56.678852 291.095673 204.564865 292.090363 197.487167 293.089355 306.968658 294.108582 576.250671 294.11792 37.925087 303.128723 59.472363 304.092255 60.171268 305.087677 104.489182 306.068878 47.213234 306.108948 87.311584 307.103577 1090.61438 308.112152 330.383087 308.125092 2404.019775 308.140533 45.118759 309.092255 64.198685 310.109741 34.284676 316.09494 97.477638 317.094086 35.315937 318.108551 185.78212 319.105103 231.555008 319.112823 114.072861 321.120575 186.881531 323.110229 25.24276 323.125641 119.998047 323.136902 516.088684 329.141937 38.086136 331.101746 61.081524 332.107727 148.658539 332.118317 101.614517 332.126678 160.865051 333.11908 314.756439 334.128937 123.797516 337.104462 112.28157 347.127533 29.656168 347.137085 358.031281 349.152832 115.135193 351.141571 3004.080811 359.098541 32.92453 360.120789 263.873627 375.143585 611.714783 378.129883 435.465698 393.145508 102.453247 403.13559 50.091091 439.161865 496.816772 END IONS BEGIN IONS TITLE=CCMSLIB00016265176 PEPMASS=479.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NP47NXK9LL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnnc1C(C=CC(O)CC(O)CC(=O)O)=C(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33) INCHIAUX=HPFIYXJJZZWEPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265176 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265176 SCANS=1240 155.032425 45.071289 373.123016 34.279675 395.107452 33.725639 END IONS BEGIN IONS TITLE=CCMSLIB00016265178 PEPMASS=575.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elisartan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H29ClN6O5/c1-4-6-11-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31,32,33) INCHIAUX=IDAWWPOAHPVPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265178 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265178 SCANS=1242 207.097122 152.0 237.101074 66.0 251.056488 64.0 392.135406 60.0 418.117371 66.0 431.120758 70.0 444.114746 26.0 444.154449 58.0 445.150543 143.0 457.150513 52.0 459.124725 90.877548 745.623535 11.0 976.336975 11.0 1120.978638 11.0 1240.623413 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265179 PEPMASS=390.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indibulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265179 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265179 SCANS=1243 66.034485 35.722763 79.039406 49.311413 89.038979 448.753815 93.043976 18.03896 95.060104 59.157314 96.044632 238.929413 98.999237 71.942108 121.039856 7175.178223 121.047218 31.46014 121.055191 111.937798 124.995598 18.735281 125.015282 33879.625 125.028961 296.575989 125.034637 34.034992 125.261299 15.568415 125.375053 20.054646 125.887207 12.655091 125.94651 13.92983 127.012169 3069.632324 127.01989 57.197117 127.033554 76.949394 240.060623 96.765114 241.059113 82.624512 268.052399 7916.896973 268.083588 48.523125 268.092194 42.564556 269.067047 116.080269 269.075928 33.614017 270.060028 24.412439 END IONS BEGIN IONS TITLE=CCMSLIB00016265180 PEPMASS=420.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cligosiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1 INCHI=InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3 INCHIAUX=HNIFCPBQMKPRCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265180 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265180 SCANS=1244 39.024067 162.532639 42.034733 79.882179 45.034336 362.930725 53.039234 430.85968 55.028664 67.581787 56.052082 91.511703 66.01059 198.030899 67.054688 151.547729 68.050056 51.916218 77.040108 84.131454 78.03347 153.462692 79.054222 117.35482 80.013588 133.984283 80.049423 172.572296 81.034035 517.296509 92.049309 311.42984 93.021439 554.128235 94.065712 623.576477 95.049065 202.088684 95.060623 197.438644 96.044777 95.949211 101.039314 88.806992 103.055374 144.857422 104.049316 264.793884 105.045074 152.844803 107.025391 102.300377 107.037247 143.278305 107.049271 120.16713 108.044342 813.929321 108.054054 40.395821 109.039658 41.745644 109.061531 149.104828 110.049393 73.84346 110.060143 1152.711426 110.071213 74.055405 117.044563 100.241631 117.056366 121.065376 118.066849 99.063293 119.035362 102.551216 119.059723 860.567688 120.054726 173.67186 120.081284 288.815369 121.039268 89.09687 121.045151 397.545013 122.059883 4847.720215 123.055008 42.872513 129.044601 26.05802 131.042999 38.763557 131.060043 187.20195 132.044159 80.260147 133.027954 39.635483 133.039108 279.786835 133.05098 759.096802 133.062668 102.735893 134.070923 255.394775 135.041855 115.984024 137.063766 32.785233 139.061615 219.273422 143.060928 65.52636 144.065872 69.636383 145.064972 90.52372 145.077057 172.777451 146.032608 45.278534 146.05629 111.148544 147.042801 45.947269 147.055084 994.854797 147.06781 309.439117 148.05101 527.552917 148.06308 2199.276367 148.075546 1228.977295 148.085266 46.061504 149.038773 369.480682 150.052307 98.464706 150.066193 357.671906 157.022278 43.135677 157.076263 52.953575 158.046555 28.038231 158.071564 73.011467 159.002319 104.439728 159.055969 150.910751 159.092453 92.838844 160.038101 64.909187 161.080933 158.488358 162.053802 84.472099 162.066025 495.424316 163.083496 29.602011 171.075714 42.105125 173.057968 211.859818 173.071884 158.850082 173.081207 45.339592 175.061356 240.649673 175.073883 32.740711 175.086578 203.391968 176.081055 215.152435 182.069427 67.757385 185.015518 66.508842 185.081696 70.289398 186.066818 83.009468 187.086136 157.817444 188.082626 302.718018 188.092346 64.630417 189.074844 70.708359 191.095123 61.959866 199.073898 100.179047 200.083694 163.384903 201.06311 219.798416 201.077042 630.47937 203.092438 388.177216 204.087219 530.306274 212.029327 54.658367 214.09729 349.601746 214.112091 39.180843 215.092361 792.799377 216.087936 1671.363647 216.100357 289.629272 216.124023 45.632698 228.086243 26.217419 230.102768 413.195251 233.103455 575.777832 234.098831 88.716904 236.114517 380.459808 242.102036 337.575409 243.131577 31.365772 244.119995 172.279861 245.104294 861.974487 246.096298 59.655018 247.119751 448.298798 248.113968 10324.380859 248.130569 116.315155 248.140167 32.563038 249.105682 82.54377 260.113342 2515.563232 262.131897 99.998207 274.120056 96.802979 274.130005 2242.028076 388.096771 768.450928 420.040558 31.620872 420.122833 9494.876953 420.144562 32.855877 420.153137 43.421494 421.139771 33.288723 END IONS BEGIN IONS TITLE=CCMSLIB00016265181 PEPMASS=394.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALX-5407 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O INCHI=InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28) INCHIAUX=FDORQEIHOKEJNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265181 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265181 SCANS=1245 44.032928 57.099758 44.050533 3674.16748 57.058048 249.689896 74.060509 23502.654297 74.316246 12.331748 74.705109 23.54892 75.038063 29.842278 75.058556 223.50708 102.054962 20734.394531 102.069252 56.35704 102.153732 29.518124 102.541969 17.561586 102.748756 32.474579 102.81852 29.628845 102.996628 21.406755 135.060486 253.23793 153.069366 153.159409 180.119171 119.964821 END IONS BEGIN IONS TITLE=CCMSLIB00016265182 PEPMASS=424.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carboxyamidotriazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1c(N)n(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)nn1 INCHI=InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27) INCHIAUX=WNRZHQBJSXRYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265182 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265182 SCANS=1246 111.001122 241.204208 138.995728 851.628174 139.0056 149.125656 140.992767 69.870934 185.961273 155.87764 186.974289 33.126232 199.030777 137.016739 211.966751 720.294922 213.963303 121.033966 222.982391 19.528675 237.943069 48.549911 268.968811 369.297119 270.963654 369.386871 280.039154 17.712286 296.963257 265.975677 298.957794 73.354408 299.981689 42.332211 312.966919 49.662769 323.972687 156.36731 323.99234 20.881563 350.985321 113.757286 352.979645 56.898968 END IONS BEGIN IONS TITLE=CCMSLIB00016265183 PEPMASS=491.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GlyH-101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CNc1cc2ccccc2cc1)NN=Cc1cc(Br)c(O)c(Br)c1O INCHI=InChI=1S/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22,26-27H,10H2,(H,24,25) INCHIAUX=RMBDLOATEPYBSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265183 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265183 SCANS=1247 55.053814 55.32177 127.054611 405.903961 129.069794 1350.322144 143.073578 273.449921 154.064636 153.697128 156.080551 9229.459961 181.074875 183.357498 184.075455 671.560181 250.121307 63.489777 291.858734 611.108826 293.857971 727.812439 308.885986 458.625641 310.884277 929.634216 320.882477 83.000519 322.881256 68.207352 END IONS BEGIN IONS TITLE=CCMSLIB00016265184 PEPMASS=616.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trametinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265184 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265184 SCANS=1248 93.057137 86.652008 181.082703 77.87957 254.092545 233.935883 256.09903 124.432114 261.953979 79.135773 269.103699 37.839428 338.134338 78.395805 459.99588 334.106873 489.020935 125.816414 491.036072 1110.996826 500.02594 55.751472 533.047852 366.741882 544.033569 60.827923 616.084656 5335.433105 618.116516 58.497574 END IONS BEGIN IONS TITLE=CCMSLIB00016265185 PEPMASS=342.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=naltrexone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1 INCHI=InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2 INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265185 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265185 SCANS=1249 39.02346 107.568954 53.039185 788.911804 55.054939 10372.657227 55.062939 127.018532 67.054977 84.602257 80.049416 272.247406 81.069763 166.177368 82.06591 310.073578 84.082184 230.383835 98.096863 209.178848 105.072075 64.795723 110.096275 178.63472 118.064781 323.361359 128.062653 76.613144 129.070847 458.592133 133.085251 93.475594 134.097656 82.8069 144.05426 58.535908 147.066025 170.021927 153.069138 381.857483 156.081833 62.118092 157.066086 76.581184 161.06041 806.581604 165.071213 243.411804 169.062988 180.136154 171.079727 88.238396 173.059418 671.060608 175.075577 282.958832 179.084717 126.265289 185.060318 443.377991 185.082901 41.184582 185.101517 91.193207 187.073853 173.592316 197.081528 43.411362 197.094757 87.753723 198.095505 96.165771 199.075653 348.160339 200.06871 79.11541 200.106476 107.675621 201.095734 26.647253 201.114044 203.754608 209.061935 100.696228 210.091843 144.244278 211.074326 287.911469 212.071609 1024.372437 212.08046 94.126518 213.095581 168.41333 215.105881 135.191788 225.093842 167.123169 226.085709 148.220886 227.070465 735.602051 228.101593 1210.463501 229.598358 28.581093 240.105499 84.126472 241.087662 89.190582 245.096664 83.420013 252.1017 197.69458 252.136612 85.245071 253.118362 119.657349 253.159439 42.852085 254.118866 391.608765 255.100418 154.059036 264.098938 204.266174 264.139404 220.338608 264.148102 94.711754 266.115021 159.812531 267.125641 5112.544922 269.116058 182.397171 270.112183 5339.509766 278.154694 27.546417 282.111511 899.682251 282.149597 3151.341553 283.146027 128.32016 295.135071 73.263336 296.129303 171.589691 296.160858 261.587555 306.148438 167.514587 324.158813 25137.111328 324.179779 190.64534 325.785339 19.881348 326.141418 55.668579 326.159882 84.846054 342.170349 4232.019531 343.163452 234.892899 END IONS BEGIN IONS TITLE=CCMSLIB00016265186 PEPMASS=370.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACHN-975 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(NC(=O)c1ccc(C#CC#CC2CC2CO)cc1)C(=O)NO INCHI=InChI=1S/C20H23N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26) INCHIAUX=GOCUUDXEOKIQRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265186 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265186 SCANS=1250 43.04253 87.909676 58.065624 11046.014648 58.073551 119.79982 77.037773 23.295042 91.053329 109.049644 114.046898 51.374199 115.054718 178.89801 128.061127 113.204597 138.045517 60.405277 139.05162 143.339142 141.067947 130.056259 151.05368 217.855225 152.061859 751.544128 153.032532 118.900406 164.049866 53.394787 164.061737 647.426453 164.070541 51.174477 165.069244 943.37561 165.078873 77.079102 167.046768 88.606567 167.111298 25.208672 176.061539 179.268417 178.077988 87.51429 192.057922 177.143463 223.075577 2829.016846 223.088364 129.058533 251.095963 40.393291 280.096863 626.366516 END IONS BEGIN IONS TITLE=CCMSLIB00016265187 PEPMASS=335.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="6H-Indolo[2,3-b]quinoxaline-6-ethanamine,N,N,2,3-tetramethyl- [CCS=189.52]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1C)nc1c(n2)c2c(ccc(O)c2)n1CCN(C)C INCHI=InChI=1S/C20H22N4O/c1-12-9-16-17(10-13(12)2)22-20-19(21-16)15-11-14(25)5-6-18(15)24(20)8-7-23(3)4/h5-6,9-11,25H,7-8H2,1-4H3 INCHIAUX=XHSFKJPSEUMXJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265187 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265187 SCANS=1251 42.034599 549.574097 44.050404 630.530212 56.050388 294.722687 56.054455 44.631531 57.05756 661.128052 65.040176 78.406891 70.065323 1683.844238 70.074646 71.986809 72.021141 42.738441 72.081306 14035.24707 72.089867 230.477875 72.817001 11.855499 77.039734 130.883682 91.054039 304.523376 100.167198 34.482681 103.054619 316.181549 105.069061 80.260262 116.049545 84.508041 118.063988 124.704971 128.049194 74.721573 130.064758 180.196091 134.060516 126.208298 145.039154 61.692123 160.06105 71.306931 201.101089 90.910896 249.103394 77.115875 262.095551 171.046616 262.134308 120.498367 264.114746 179.979156 274.09787 65.929535 275.10498 266.000671 290.128296 15799.711914 290.168518 61.873627 290.237518 10.324232 292.192535 15.54582 335.185974 1513.668457 END IONS BEGIN IONS TITLE=CCMSLIB00016265188 PEPMASS=309.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4-Phenyl-6-piperazin-1-yl-3-trifluoromethyl-pyridazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1nnc(N2CCNCC2)cc1-c1ccccc1 INCHI=InChI=1S/C15H15F3N4/c16-15(17,18)14-12(11-4-2-1-3-5-11)10-13(20-21-14)22-8-6-19-7-9-22/h1-5,10,19H,6-9H2 INCHIAUX=YWJLFMLMZBIPMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265188 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265188 SCANS=1252 70.065842 1326.072266 77.044472 169.950363 91.054039 90.699081 266.08963 30923.230469 266.108765 268.935547 309.132599 6382.665527 END IONS BEGIN IONS TITLE=CCMSLIB00016265189 PEPMASS=432.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brl-34778 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1 INCHI=InChI=1S/C23H27ClFN3O2/c1-30-22-12-21(26)20(24)11-19(22)23(29)27-16-9-17-3-2-4-18(10-16)28(17)13-14-5-7-15(25)8-6-14/h5-8,11-12,16-18H,2-4,9-10,13,26H2,1H3,(H,27,29) INCHIAUX=PSOJUYFGYMSZHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265189 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265189 SCANS=1253 55.055027 698.900208 56.049717 234.263763 68.05085 137.868942 79.054321 721.244385 81.070282 944.2052 81.074989 102.048958 82.065865 1375.643921 83.029533 341.390839 83.073647 168.671509 89.039093 154.710342 91.054863 96.724899 94.065994 133.885391 96.080879 847.869812 98.095291 97.803696 107.085915 297.605682 109.024452 59.83474 109.045128 31705.591797 109.057617 200.007462 109.064018 31.614925 109.631699 23.85894 109.871925 25.919996 122.098656 109.418419 124.112122 5638.856445 167.117569 4532.675293 168.992386 50.13126 170.034012 106.263214 184.015991 4290.027344 232.149796 883.322876 266.072968 566.215271 412.182281 133.848465 432.184479 3081.042725 434.18515 883.920898 END IONS BEGIN IONS TITLE=CCMSLIB00016265190 PEPMASS=457.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=220519-06-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1nc(C(F)(F)F)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)n1 INCHI=InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30) INCHIAUX=KXVAICSRMHXLJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265190 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265190 SCANS=1254 38.308495 68.570671 39.024345 134.116272 41.039551 207.048981 54.034584 47.266582 55.055759 199.389343 56.050182 1716.394897 57.070507 301.530792 67.041885 180.889984 67.05481 64.727768 70.029442 236.990219 70.065857 527.978271 80.050034 341.047333 82.029785 584.557922 82.038277 83.33802 82.065277 1905.200195 83.060577 152.753555 84.073174 63.725666 84.081024 5718.780273 95.023842 138.239227 97.039108 99.020859 97.043747 30.838728 97.078659 62.36401 98.097313 302.900909 100.021629 48.157528 110.059631 647.516968 110.09687 84.328354 111.985336 414.103912 114.001259 86.58107 129.011566 179.551178 141.012405 882.385559 142.031494 536.809387 148.020859 11.586414 163.049057 62.213287 169.042984 7090.805176 205.09642 34.958321 212.085876 108.918243 216.07515 156.72551 220.106125 135.306076 232.103394 51.454952 239.098709 197.055283 244.102692 44.252991 246.121109 4669.936523 247.118164 23.340614 247.129425 39.643673 260.132599 113.670723 270.119293 42.273296 272.136871 4683.344727 274.153107 1748.621216 286.139496 63.148521 287.146545 137.539963 289.16507 589.626038 301.163086 2845.238037 302.155731 25.397583 329.194824 6391.322266 361.167358 256.467651 457.199707 3470.981934 457.224823 64.380905 END IONS BEGIN IONS TITLE=CCMSLIB00016265191 PEPMASS=553.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elisartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H29ClN6O5/c1-4-6-11-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31,32,33) INCHIAUX=IDAWWPOAHPVPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265191 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265191 SCANS=1255 42.96579 10.763675 45.033852 230.433365 46.53529 10.763675 54.034519 99.599579 67.041756 137.199158 77.038582 517.507141 79.054474 315.734985 80.049042 810.270813 104.049301 213.982468 115.05484 119.146568 117.057762 203.568756 129.021408 122.873077 129.045227 223.807785 140.048813 333.894836 152.062546 387.887909 153.070251 1555.451172 157.05304 489.829285 163.053543 163.894836 165.068756 240.518295 166.06604 160.367493 178.064651 843.561707 178.077103 1160.378418 180.080185 5679.73877 185.047653 2667.109131 187.044189 822.036987 190.064499 2299.222412 191.081726 170.928192 192.080994 1990.996704 194.096481 201.129044 203.057755 399.840149 203.069656 78.544876 205.054321 298.253845 205.075027 664.86438 206.084137 2181.136475 207.079391 226.328201 207.091888 21971.708984 207.109573 18.873074 208.18132 26.037172 209.623337 18.271379 219.092941 185.805084 233.107376 2198.040283 234.076355 638.228821 235.097626 3700.468506 235.122192 171.822617 245.082809 49.470531 246.09993 56.873074 286.115601 57.435478 295.100128 83.654274 297.087158 78.32608 298.085876 127.002121 320.060974 189.310669 320.071503 2229.255127 331.052246 748.730042 333.079224 130.814133 335.06958 146.389832 355.159271 194.258087 362.118073 2757.081299 373.120819 1409.928589 374.10495 8877.195312 377.122894 107.291023 391.1315 11841.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016265193 PEPMASS=438.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=920022-47-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2c1cc(Cl)cc2 INCHI=InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 INCHIAUX=QZXVLRCMAHJVIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265193 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265193 SCANS=1257 37.179081 48.11422 42.034286 764.08905 42.081421 12.035833 44.050011 1031.855713 56.049824 373.047485 58.028503 10.786157 58.065639 119.085938 70.065384 1657.994019 70.074715 47.749516 72.081177 49445.429688 72.08638 131.188629 72.091049 773.101196 72.101601 17.839045 72.32766 53.071503 72.333885 33.659126 72.357216 10.063056 72.532303 12.815413 72.54084 12.355404 72.633209 15.250118 73.071129 14.196528 73.078438 52.379879 73.123344 17.038536 91.053864 28.973726 115.055267 158.490509 117.069412 186.184082 119.049263 182.175079 128.062164 432.577942 133.063553 145.628479 143.085068 471.238098 143.096848 47.027714 145.064819 535.712646 155.083572 35.952633 172.110825 512.104797 173.119522 10.022137 176.022644 39.478306 178.005692 37.432297 178.039688 29.132395 188.071899 386.250397 192.057068 51.838902 206.014954 43.271423 249.079605 5827.76123 249.100159 21.473083 250.086304 37.782124 251.08757 72.514374 261.079041 14.749939 393.135925 154.766281 394.143524 14.640156 395.140564 22.751659 438.194733 107.645805 END IONS BEGIN IONS TITLE=CCMSLIB00016265194 PEPMASS=411.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lemborexant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1 INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29) INCHIAUX=MUGXRYIUWFITCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265194 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265194 SCANS=1258 43.018295 43.690861 53.039997 36.980427 55.018272 69.458092 56.049793 820.736816 56.054482 48.336685 76.018242 69.069748 77.040581 44.518543 84.04467 493.633423 86.038658 72.637062 96.024353 2876.287109 96.037186 84.198555 96.066765 19.479975 96.746964 10.598619 97.066849 30.567343 97.07608 161.140442 98.039642 60.676109 98.060867 36.494202 103.05365 56.453022 107.060287 20.555643 108.04409 21.896528 109.044807 1281.635986 112.044731 71.657936 113.050766 10512.881836 113.056999 48.511909 113.062546 162.965012 114.035217 552.738892 114.043068 32.982681 114.050247 56.534779 117.069298 20.758213 121.044891 151.440948 123.025558 56.690098 123.035614 326.434326 123.263809 14.40594 125.051369 955.49231 125.058723 74.951134 125.070999 18501.970703 125.078918 89.305038 125.08403 66.947578 125.150063 24.847116 125.83567 13.187499 125.963425 18.424351 126.080948 63.596947 126.091118 12.208131 127.054482 2573.979248 129.069138 86.829475 133.045105 625.533569 137.051239 53.52319 139.030441 8402.930664 139.042328 103.859512 139.963287 14.69483 140.027985 140.573959 145.045059 213.171799 145.064545 330.215759 146.052353 1743.976318 147.060471 7506.167969 147.069061 211.343582 147.076065 27.527687 147.202469 15.035386 148.054138 47.366486 149.05014 199.133087 149.076401 1064.062622 152.038147 856.531616 155.060547 811.129456 163.050919 16.034456 165.045837 62.687347 167.061188 64.16787 172.055954 33.462742 173.052582 43.800411 175.045441 45.5382 175.055756 10561.34668 175.067612 123.094177 175.073059 51.82785 176.066238 76.179893 176.087067 39.571201 178.054199 310.71347 191.06076 53.225811 193.122223 26.941772 219.074448 212.63649 239.097977 112.875214 244.079224 29.964512 245.087265 486.343323 245.096237 14.41393 249.081955 105.468178 254.060776 108.189026 259.104279 549.371582 267.071228 43.687611 269.088287 4123.555664 269.098877 138.051636 270.110596 44.165905 272.078613 52.736923 287.098755 9154.025391 287.110107 113.780579 287.119995 124.859718 287.198242 19.582767 288.698914 10.188367 END IONS BEGIN IONS TITLE=CCMSLIB00016265195 PEPMASS=409.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Democonazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(OCCOC(=Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2 INCHIAUX=ABVFVJRTKMVJMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265195 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265195 SCANS=1259 54.034512 75.765175 69.044693 475.779144 80.03653 61.91177 81.045303 1843.742065 81.122322 17.795567 82.043686 57.988243 82.052437 2547.613037 82.060394 78.566681 91.053841 624.643005 95.060638 265.881653 108.030609 107.882019 109.039871 2621.969971 109.046654 70.216652 109.066422 72.81144 110.999992 198.843674 120.057121 187.294388 127.030937 220.739517 139.004837 186.391205 155.024902 157.541809 155.056793 66.602478 157.96907 63.114407 158.976578 1188.613403 160.973465 156.643387 172.956284 589.748962 174.951782 92.528313 184.06398 185.859924 186.968491 80.260262 191.037354 258.611725 193.035065 73.51133 202.02951 364.595184 202.043045 102.004532 213.994583 76.890938 219.032578 1506.13562 220.042023 41.754562 221.024429 56.493855 226.006454 280.179626 236.99794 647.028137 238.995544 102.069321 252.993729 4052.149658 253.961639 23.59067 254.982773 196.105957 254.990738 662.232056 255.008804 6802.76123 255.997879 1359.761963 281.024567 85.096855 409.027496 5690.258301 411.0242 2392.699951 END IONS BEGIN IONS TITLE=CCMSLIB00016265196 PEPMASS=334.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abbott 53385 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1Cc2c(O1)c(Cl)c1onc(-c3ccccc3F)c1c2 INCHI=InChI=1S/C16H9ClFNO4/c17-12-14-7(6-11(22-14)16(20)21)5-9-13(19-23-15(9)12)8-3-1-2-4-10(8)18/h1-5,11H,6H2,(H,20,21) INCHIAUX=CGWOIHAQZNLJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265196 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265196 SCANS=1260 65.03907 140.363312 75.021851 249.837997 77.039093 141.936737 79.022346 62.744926 86.962982 115.832657 95.026855 39.305073 101.948532 79.145775 107.011452 104.134094 109.059395 81.148102 111.000359 256.700317 113.015472 72.614059 123.024101 129.207352 129.010941 64.057449 138.994156 101.500633 150.032684 55.68256 152.006027 66.071617 155.99588 58.432663 166.988602 279.130341 240.019623 55.998257 277.027954 165.214523 288.022583 405.038208 290.019775 43.453331 290.038483 120.569138 306.032318 445.712128 316.015961 112.861473 334.027374 967.427673 335.184235 32.192654 336.018372 126.113365 336.027283 56.173996 END IONS BEGIN IONS TITLE=CCMSLIB00016265197 PEPMASS=369.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=curcumin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)ccc(C=CC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=VFLDPWHFBUODDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265197 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265197 SCANS=1261 63.022736 88.511177 68.997078 356.680847 77.040596 226.88826 89.038818 2948.592285 89.045425 115.664406 91.053604 423.472748 94.039551 69.75943 102.044334 95.681564 103.053734 419.906769 106.041313 372.421783 117.03347 7885.346191 119.050117 217.851257 134.035492 866.165161 136.052536 696.101929 145.028534 5958.433105 149.059982 1909.819946 151.041092 117.803421 151.07605 229.292953 161.060211 854.222046 162.028152 72.181213 165.067261 94.640709 177.055023 4048.216797 193.063354 139.973816 225.088928 287.212646 225.09613 155.808975 238.060837 87.318436 253.086212 888.398315 285.114563 405.055511 END IONS BEGIN IONS TITLE=CCMSLIB00016265198 PEPMASS=407.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorlatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2 INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25) INCHIAUX=IIXWYSCJSQVBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265198 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265198 SCANS=1262 56.049778 97.778641 75.023041 193.795456 77.038872 108.983658 91.054314 303.354797 101.038643 2320.879395 104.052246 89.968033 105.04483 192.484314 113.024162 25.647526 117.044167 116.461754 119.049255 104.516273 119.061569 371.816803 121.044762 13951.177734 121.058876 314.08252 121.531364 12.044823 123.026283 72.21846 129.044571 2228.628174 130.042648 154.13298 131.061127 176.682388 132.055801 283.230804 142.03978 290.273834 144.056473 280.050537 146.069656 213.367538 147.056152 187.100586 149.039825 17139.560547 149.054977 166.724304 151.054947 391.806122 154.040176 126.619026 155.062683 78.358971 156.055893 1202.636597 156.067795 57.848343 157.040237 81.03846 158.058365 167.163116 158.072113 111.612488 160.052032 395.652313 162.071198 647.314819 165.060379 70.282539 169.047897 50.05442 171.066925 29.445505 172.051315 347.376678 172.075211 316.791229 173.082474 3688.575684 173.093399 81.226105 173.100311 83.551521 174.06842 223.148819 178.065903 186.41246 180.082397 7210.728516 180.096359 169.062317 182.05867 129.167969 183.043335 52.578644 183.067062 3734.427002 183.082199 46.014046 184.050919 123.636765 184.066086 170.005432 185.058929 139.482422 186.052612 61.494743 187.057861 78.193817 187.062378 816.378601 198.076813 29.443096 199.061111 729.263855 200.059158 67.47673 200.069611 1565.657593 200.093582 5110.907715 210.077576 1425.708008 211.061813 2153.843994 213.065033 405.859039 227.082352 79.893326 228.088135 13737.367188 228.104019 40.571312 229.083893 218.528214 229.272278 23.844847 307.100922 46.152046 351.145111 51.618671 359.105499 56.525219 376.118378 260.143433 407.152863 51.602058 407.16449 816.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016265199 PEPMASS=384.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pantoprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265199 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265199 SCANS=1263 43.018063 168.205078 65.039642 215.327652 69.034248 114.817093 78.03389 178.854187 82.065819 244.327652 84.932983 66.978897 92.049385 1600.491699 93.057098 2547.295654 94.027359 94.987633 95.036026 194.356003 98.01786 69.516731 106.064201 760.658936 107.07309 6063.78418 108.045235 317.8367 110.059921 2547.051758 112.588524 38.755276 121.054344 192.854187 122.059853 1505.328003 124.075127 463.852692 125.045464 131.405457 136.039322 5511.925293 137.058578 12.337455 137.094742 62.569817 138.002686 93.885094 138.055023 51217.515625 138.068298 345.642639 138.954071 39.705818 139.009827 780.185852 152.070572 3453.077148 153.02121 59.061821 154.049942 110.693459 156.00975 467.029846 165.011948 93.569817 168.065994 498.597107 170.026779 46.439995 170.081741 103.417824 172.042465 83.742912 182.027161 202.619278 185.013046 217.687271 185.052872 431.58728 200.037476 7776.782715 202.033859 367.40802 216.010529 82.281815 END IONS BEGIN IONS TITLE=CCMSLIB00016265200 PEPMASS=326.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7116099 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1C1CCN(Cc2cc3c(cc2)OCCO3)C1 INCHI=InChI=1S/C20H23NO3/c1-22-18-5-3-2-4-17(18)16-8-9-21(14-16)13-15-6-7-19-20(12-15)24-11-10-23-19/h2-7,12,16H,8-11,13-14H2,1H3 INCHIAUX=XVHTYXUNNDYUPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265200 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265200 SCANS=1264 39.625809 60.937222 50.015476 77.423126 51.023602 1414.764282 51.482773 65.732521 55.017727 354.607666 65.039124 361.161346 77.038872 10248.745117 77.046867 107.701904 79.054451 212.464325 91.05423 3270.783936 91.72718 23.074162 93.03141 152.603592 93.069695 4287.338379 93.079529 133.111984 95.049652 310.451691 103.054985 1511.744629 105.033669 5835.093262 105.043701 229.831177 106.04097 96.884689 120.057297 278.378052 121.049362 28.034323 121.064796 7021.342773 123.04425 11086.988281 123.051689 110.178123 123.058113 49.685341 131.048996 2029.197998 131.059769 51.766865 132.020279 12.279519 134.036392 222.428497 135.082932 62.551113 144.05629 186.716507 148.05545 21.804981 148.951248 85.545517 149.059769 64439.910156 149.075104 446.688263 149.258728 53.263515 149.41954 36.139439 149.92186 20.277273 150.022049 12.279519 150.373428 26.217838 150.562378 27.938974 150.575867 35.838356 150.875473 16.972279 151.665161 17.190228 159.083282 142.671432 161.082779 60.935345 176.106827 682.119019 END IONS BEGIN IONS TITLE=CCMSLIB00016265201 PEPMASS=343.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzotript [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265201 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265201 SCANS=1265 43.01823 46.94944 51.021538 50.224567 74.014114 43.362099 75.02243 98.848625 77.040031 61.224392 110.999626 2605.313232 111.010292 63.14827 112.996704 174.419678 115.0532 262.194305 116.05011 47.463871 116.992378 14.372828 117.057693 355.599548 127.054268 50.782833 129.011353 286.83725 130.064987 1351.387329 130.078934 41.119637 132.079895 996.748657 138.994705 9028.554688 139.005219 1262.655518 139.016876 25.813967 140.99173 712.505737 142.065018 501.584991 144.079529 130.404434 146.063065 164.415939 159.091614 982.180664 159.101242 55.604164 170.060608 342.49295 180.023026 16.49593 188.071533 230.129395 297.082703 68.870628 END IONS BEGIN IONS TITLE=CCMSLIB00016265202 PEPMASS=365.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzotript [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265202 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265202 SCANS=1266 41.401829 11.0 42.598801 11.0 63.839054 11.0 85.027573 117.0 86.182823 11.0 95.085739 130.0 128.930618 11.0 147.930618 11.0 201.793076 11.0 202.060898 11.0 206.225769 11.0 208.115646 11.0 213.974777 11.0 215.106613 110.0 297.83783 11.0 340.775635 11.0 347.570404 11.0 355.710785 11.0 393.764008 11.0 402.186005 11.0 429.22226 11.0 450.433167 11.0 454.562592 11.0 539.618408 11.0 551.577881 11.0 586.43103 11.0 613.154907 20.0 624.547974 20.0 704.431335 11.0 804.264893 11.0 991.44696 20.0 1030.012939 11.0 1071.411377 11.0 1097.10376 11.0 1129.235718 11.0 1154.540649 11.0 1218.854492 11.0 1293.483154 11.0 1299.794678 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265203 PEPMASS=520.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dabrafenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265203 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265203 SCANS=1267 244.033173 100.896553 260.051117 201.960205 275.090424 325.456238 286.056122 965.173828 292.07666 556.045105 296.111359 716.912415 307.101532 65346.984375 307.122467 582.395264 308.132507 88.805038 308.307709 35.6618 309.096863 1577.631348 309.790405 27.68833 322.108704 529.464233 323.120178 2908.065186 324.269684 36.843498 325.094269 83.05172 327.110138 311.757324 328.10675 615.680664 342.116638 679.87915 343.125366 6937.896484 456.146484 389.335388 519.299133 85.298409 520.108032 24823.039062 521.087891 98.304848 522.05304 27.271879 522.70752 15.688329 END IONS BEGIN IONS TITLE=CCMSLIB00016265204 PEPMASS=502.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=133040-77-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1cccc(-n2c(CCc3c[nH]c4c3cc(Br)cc4)nc3ccccc3c2=O)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3 INCHIAUX=KUECXUACQOYKNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265204 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265204 SCANS=1268 93.032684 638.615051 107.048172 609.186768 120.044395 1899.281494 129.057251 9035.727539 134.060623 10990.467773 134.074005 101.198448 161.071762 2296.387695 176.109497 227.086258 197.073273 94.354736 207.963318 117.631325 207.976318 91004.195312 207.993149 696.476074 209.194992 23.0 209.973679 38133.398438 209.992722 260.118347 210.850006 62.743515 221.992767 95.989944 249.148422 22.102137 250.023041 106.711411 252.089813 231.883926 253.096603 21842.898438 253.117325 263.038269 295.145081 105225.015625 295.371002 69.687424 353.003937 139.497086 460.066223 433.671112 461.067841 176.369217 462.06485 519.444092 502.112579 9837.208008 504.11026 5841.01416 END IONS BEGIN IONS TITLE=CCMSLIB00016265205 PEPMASS=349.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enalaprilat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25) INCHIAUX=LZFZMUMEGBBDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265205 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265205 SCANS=1269 44.050423 469.273041 56.04948 2023.430786 56.053905 148.150436 70.065208 1015.322754 70.071793 31.279478 74.02327 130.648941 82.06472 63.976971 84.044907 59.563049 84.15554 12.159291 91.054222 8444.047852 91.06414 76.181206 102.055107 2183.040771 115.053818 79.114647 116.070023 407.002319 117.070023 5210.171875 117.078979 85.191299 117.086319 90.5877 131.083954 64.153053 134.097198 1115.175903 160.112396 2138.688477 178.123611 134.253952 188.106995 46.896637 206.117706 3992.359619 206.127975 41.137516 232.131744 108.94442 273.101562 31.012857 303.171173 747.822754 END IONS BEGIN IONS TITLE=CCMSLIB00016265206 PEPMASS=446.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NARCEINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1 INCHI=InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265206 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265206 SCANS=1270 42.034161 216.465607 46.06509 51.515491 58.006245 38.832542 58.054829 12.748913 58.065323 20454.613281 58.072098 177.963654 58.075901 142.693863 59.062107 42.673935 72.080811 112.757919 77.041855 181.758575 91.055138 190.6203 103.05603 45.411766 118.041107 17.532166 120.02095 119.459053 121.063927 218.043198 122.036697 247.29039 131.046463 107.645523 133.028229 116.899254 133.065796 85.930016 135.043121 55.308933 135.080368 65.568901 136.049591 37.551655 145.064713 80.946472 149.059723 138.838577 150.029556 121.90007 151.074814 135.681778 157.01796 40.26907 162.065079 84.395538 163.039078 51.422157 165.054871 776.566833 175.075241 97.986557 177.017426 86.288994 179.031326 205.033951 179.071106 187.777039 189.054565 227.998199 191.071182 129.693741 193.05162 1607.678589 193.086044 219.706024 195.063141 337.616058 203.069733 93.17601 207.064911 516.884033 209.045303 278.392334 217.047836 422.874481 221.101501 136.16481 233.061966 90.858994 233.104584 760.953125 246.11412 70.266029 247.075836 46.755821 265.087982 69.910568 277.084564 37.147324 279.100555 66.069481 281.079376 68.033836 291.065491 39.143253 292.069427 341.111572 292.080017 27.592392 295.095154 88.336121 296.105194 150.160202 299.090973 93.59536 303.063629 90.934509 305.083313 42.78027 306.088165 137.458618 307.050842 70.612816 307.096313 991.113403 308.131104 49.943489 309.076294 216.658951 319.059753 103.655083 319.097534 103.967796 321.076202 191.13356 322.083801 310.931824 324.100189 945.86731 326.082306 13.589081 327.086548 339.452576 334.082825 1033.690308 335.054077 141.610931 335.07663 51.526352 336.101685 115.681885 337.071594 303.119751 337.108002 261.364929 338.117737 171.133728 339.123413 451.333282 340.090973 392.408783 341.107056 187.299438 347.092621 157.659912 349.101959 53.372635 349.117523 47.054653 350.078857 2551.764648 350.100372 121.421623 350.111298 97.256828 352.093964 2365.818115 352.138702 52.99971 353.100922 415.967621 355.117798 2608.721924 365.102417 6227.306641 368.098145 10.813462 369.098602 130.105057 383.113281 5151.032715 384.132812 70.945335 385.129333 292.83017 401.122711 301.528687 410.161835 512.858215 413.152649 173.289932 428.171021 3631.883545 446.180573 2356.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016265207 PEPMASS=457.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dilmapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2c3ccc(=O)n(-c4c(F)cccc4F)c3nc(NC(CO)CO)n2)ccc(F)c1 INCHI=InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29) INCHIAUX=ORVNHOYNEHYKJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265207 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265207 SCANS=1271 57.032734 80.82 81.044456 82.190697 106.030693 69.764862 127.037025 36.738163 128.031982 97.367073 136.054916 110.042831 147.056305 51.70512 155.04361 94.487717 184.05481 70.457619 200.059616 53.147392 206.039795 190.577301 210.058762 56.325932 211.066559 77.262833 231.038116 141.694321 340.103546 57.319031 366.080566 112.854927 381.09494 36.674919 382.099945 58.947956 383.112305 4204.741211 383.144958 14.237597 384.986053 28.036329 393.099213 84.637894 395.112305 6776.817383 395.127075 247.02037 395.16272 23.797539 398.084778 14.195079 401.118896 52.418613 407.11084 198.161133 409.12854 1798.872437 419.129944 45.468231 421.127777 3748.019287 422.128448 47.377213 438.999664 23.844519 439.138306 12155.987305 439.159515 86.575363 439.207001 28.024368 457.129364 50.09811 457.148041 7201.932129 457.186432 113.817352 END IONS BEGIN IONS TITLE=CCMSLIB00016265208 PEPMASS=411.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Teopranitol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O INCHI=InChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3 INCHIAUX=XTEGRRHNMFDROI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265208 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265208 SCANS=1272 41.03857 193.29657 56.049515 1367.411377 58.06538 1871.501953 69.033501 5874.525391 69.043274 252.338715 82.065079 275.855255 83.061211 145.414612 84.044502 372.265625 95.047722 267.753326 97.041199 93.512299 108.058151 159.147583 109.063431 374.122986 109.07618 914.649414 109.086197 177.806747 122.070595 299.808868 124.050369 613.565735 126.066071 672.151794 136.050659 130.416031 136.08725 1301.395996 137.072433 301.515839 148.085251 182.490524 163.100998 72.511597 164.081451 612.21875 177.113205 146.973358 180.064987 415.632202 181.071609 2372.209961 181.108307 1874.307129 193.071625 1582.62793 207.085556 401.642334 208.086594 111.780746 208.095306 1069.690796 220.095032 514.374573 221.103561 17177.365234 221.119171 189.68306 222.422485 19.195362 222.432266 23.487701 236.114166 306.078033 238.130173 22257.972656 238.155426 109.853828 239.159973 95.609276 239.31485 18.706955 240.122192 21.536896 END IONS BEGIN IONS TITLE=CCMSLIB00016265209 PEPMASS=316.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tok-8801 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(C(=O)NCCc2ccccc2)SC2=NC(C)(C)CN21 INCHI=InChI=1S/C17H21N3OS/c1-12-14(22-16-19-17(2,3)11-20(12)16)15(21)18-10-9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,18,21) INCHIAUX=RJPFPRVTDMWNTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265209 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265209 SCANS=1273 39.024109 211.338043 41.037685 44.66486 42.034035 169.097336 43.054798 114.363487 44.050175 80.344131 44.979244 171.589279 53.038536 397.123444 54.999523 21.922068 55.054222 5694.737793 55.061924 70.263657 59.990757 204.446884 67.054382 98.998634 68.049355 421.59314 69.06884 195.494293 69.987984 36.857059 70.065216 1295.730835 70.994644 907.438782 71.990616 266.457397 72.003288 464.558441 72.080322 118.290733 77.016693 288.24649 77.038048 960.292358 79.054214 996.594238 80.049622 259.192474 81.044395 140.13089 81.057533 298.070892 81.070496 423.439301 84.080467 127.740837 85.01281 122.20919 86.005516 648.444702 89.041115 399.763641 91.05397 1153.296631 93.056892 348.353394 93.069763 1596.652466 93.078926 79.278114 95.052353 62.891464 95.072716 858.549133 95.990349 816.451355 97.009979 119.574142 97.075768 2050.410156 98.007774 223.763519 99.025711 282.059937 99.090927 324.749359 100.021835 2810.011475 100.03347 18.212933 103.054092 425.337616 105.070183 4757.083496 105.081985 13.568453 106.065193 213.037201 107.072807 420.919739 108.074326 31.943165 108.080765 1108.431641 109.076096 241.303711 110.004272 80.603203 110.09761 413.545746 111.02581 170.544098 112.009132 883.150879 113.016785 2511.820557 113.02359 76.476501 113.030289 354.32132 114.002136 351.999695 114.024559 5273.609375 114.036407 715.397522 115.026993 40.134998 115.056442 22.181978 116.018303 79.658913 117.070801 310.168488 119.059517 97.090942 120.081985 215.765396 121.076927 89.07061 123.091599 269.28006 125.016815 1906.234253 125.042778 214.647949 126.000275 428.51474 126.010612 91.85675 126.037155 328.780731 127.0326 690.468384 127.04541 128.078705 127.053368 131.806473 127.058212 438.814789 128.052933 225.955139 130.069016 80.937904 133.077118 746.902161 135.090622 666.257874 137.028122 111.394203 139.034103 79.171623 140.003662 398.117126 140.016418 55.070305 140.053177 432.533356 141.01178 10098.388672 141.021698 58.271511 142.066223 138.803452 142.073837 12.832131 143.008255 140.849976 143.027145 113.787476 150.038177 59.511494 151.034073 92.846565 152.043823 163.947449 153.047302 434.551636 157.030716 1146.773804 165.045441 68.300377 167.054886 68.647369 167.063553 3716.493164 167.070053 232.254013 168.066101 45.948597 169.079605 8416.708984 169.091049 145.448486 170.066284 35.680664 171.076126 115.870964 181.041595 107.757133 181.078262 119.054039 195.058853 5049.552734 195.07341 28.640057 197.05426 166.357941 197.10025 92.023811 210.06871 49.294056 212.08577 356.830841 243.057114 58.953568 247.087296 98.024437 260.085785 186.017715 262.099213 103.161118 316.148224 20512.005859 316.165527 49.681736 316.281952 14.345104 316.3909 34.872753 317.108337 13.568453 317.169861 51.256054 317.547943 19.108288 318.139313 24.141064 318.256073 30.989304 318.318085 25.809385 END IONS BEGIN IONS TITLE=CCMSLIB00016265210 PEPMASS=408.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Seltorexant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1 INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3 INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265210 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265210 SCANS=1274 82.008194 52.002762 107.02935 2402.782227 108.024437 8515.080078 108.0364 190.189606 109.022186 53.429672 110.040695 62.669044 126.034264 147.688293 134.040253 667.875549 135.035126 190.461639 136.019455 3065.082275 136.042969 127.310829 150.100525 241.4785 163.030212 2984.342529 174.102585 255.738586 181.040298 14.541239 190.04097 55015.390625 190.059036 355.973846 190.449631 21.195034 191.006714 23.760441 191.137604 33.679222 191.180786 36.710293 191.278885 35.388367 191.454132 55.897785 191.475861 14.127179 191.53743 17.20203 191.737122 21.955185 192.056213 81.368309 192.227097 31.403976 408.194702 3458.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016265211 PEPMASS=415.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apratastat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21) INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265211 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265211 SCANS=1275 39.024845 83.801666 41.039268 318.739471 42.034161 82.736763 55.018242 231.233383 58.993916 71.025246 65.039017 356.640381 69.033447 413.945862 69.069901 60.143654 70.065361 141.729721 76.022224 69.151611 77.038483 739.764221 79.054153 1520.729004 81.032875 79.238625 84.043747 76.760468 87.025764 267.441895 88.021355 79.295822 91.054565 146.07399 93.032837 513.062744 94.043083 87.849457 94.064384 110.871758 96.080902 1798.925171 100.02182 121.78112 102.03627 185.851959 102.046898 93.655502 103.053299 506.259369 105.069572 635.173645 107.048759 84.224846 109.027969 972.994812 111.044258 177.516006 114.03653 656.90509 115.05497 295.042206 119.049431 157.269669 121.03933 581.708618 128.052399 799.092041 129.051315 79.434708 129.060669 13028.657227 130.057053 60.983173 130.069977 104.53196 131.056335 374.052979 141.002335 69.433418 143.04985 107.118416 144.048706 63.057526 144.056976 1058.421143 156.995224 615.301025 158.990082 54.0816 160.048569 78.027992 209.025314 139.74736 225.022064 2411.30127 354.08255 156.097031 END IONS BEGIN IONS TITLE=CCMSLIB00016265212 PEPMASS=473.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naluzotan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1cc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)ccc1 INCHI=InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28) INCHIAUX=SPWZXWDPAWDKQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265212 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265212 SCANS=1276 98.09687 234.850632 177.100235 82.885941 274.192108 1162.348267 296.175049 114.186363 473.256592 1811.474243 474.276642 42.057198 END IONS BEGIN IONS TITLE=CCMSLIB00016265213 PEPMASS=451.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naluzotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1cc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)ccc1 INCHI=InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28) INCHIAUX=SPWZXWDPAWDKQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265213 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265213 SCANS=1277 41.039158 148.246872 44.049744 281.969818 53.038776 165.914047 55.054268 10357.994141 55.063026 19.152905 55.544159 15.560144 56.04974 422.758667 57.069626 18.090979 58.064526 86.26963 65.044388 81.769257 67.053802 81.419495 69.070229 1231.454224 70.06498 3698.483643 70.074631 91.978439 72.08075 5855.811035 72.090523 17.932238 73.000114 29.468962 84.08046 1588.439453 95.085335 867.495483 97.100983 3654.206299 98.096375 4809.98291 98.105141 202.774429 98.11013 44.682377 99.047691 13.813342 99.091339 58.501289 107.074181 77.996704 108.080864 87.42778 112.112076 151.144211 117.056496 111.230911 118.031082 169.414169 118.065262 295.73761 121.074455 96.008125 122.080841 97.062569 127.12233 181.779739 131.071274 123.661072 133.076431 503.169952 134.058731 147.999847 135.091614 2697.118652 136.043213 1167.37085 136.076233 734.879639 136.085449 178.719406 144.079071 87.339119 159.092621 163.458878 161.07077 125.614326 161.106934 291.410217 163.086563 255.125946 164.107574 81.193825 168.172241 131.608658 177.10257 2218.530518 177.119766 65.45713 178.135056 230.821045 189.103241 140.570038 190.092331 55.338539 190.108429 165.063904 203.118713 143.562668 204.111481 69.651985 217.121475 329.405273 219.136826 198.335449 220.144424 5561.095215 220.190964 42.908978 232.136017 569.912109 232.150909 58.851658 232.161713 33.127533 234.129684 85.869804 246.184387 46.27486 274.191803 3944.217041 274.202728 261.363861 275.178345 1169.115845 275.186157 172.556 407.244598 254.19841 409.263977 4257.865723 409.293396 20.315205 411.258789 61.528206 449.260345 224.500259 451.049591 32.772896 451.241821 100.259727 451.274353 24783.955078 451.302673 126.170868 452.898132 12.760205 453.183167 10.799942 453.27713 43.543392 END IONS BEGIN IONS TITLE=CCMSLIB00016265214 PEPMASS=381.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=methicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23) INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265214 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265214 SCANS=1278 77.038437 186.129059 119.048264 68.440163 122.034569 145.553345 134.034653 35.542736 150.030518 470.44162 163.060562 58.735989 165.05452 3223.356934 165.07309 79.859947 176.072815 59.608711 205.098312 42.573772 222.076401 360.717377 224.077499 52.265324 225.080688 107.461021 END IONS BEGIN IONS TITLE=CCMSLIB00016265215 PEPMASS=403.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=methicillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23) INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265215 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265215 SCANS=1279 165.054413 93.761391 182.022766 54.089741 187.087143 41.086018 227.07756 51.302147 244.056702 194.498184 END IONS BEGIN IONS TITLE=CCMSLIB00016265216 PEPMASS=459.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cipemastat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27) INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265216 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265216 SCANS=1280 112.073784 54.913517 143.080276 22.832878 202.084335 38.191742 262.181061 28.687473 288.095306 87.068527 331.163025 21.254026 374.169189 1182.511841 441.247894 907.247253 459.24707 16.632076 459.262634 116.582954 END IONS BEGIN IONS TITLE=CCMSLIB00016265217 PEPMASS=437.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cipemastat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27) INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265217 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265217 SCANS=1281 39.023392 103.453011 41.038982 70.033447 55.055202 161.083313 67.054283 249.414337 69.033379 463.041687 69.069824 1302.803101 70.064758 258.640472 71.049355 53.940773 72.081711 505.911255 77.038307 47.346745 79.054199 627.714111 81.06974 394.230133 83.050026 139.705795 84.081024 510.377197 86.059647 122.796402 86.064026 53.648617 86.096321 1441.259033 86.738586 11.311554 91.054184 300.874084 93.070282 1179.560425 95.085648 285.077362 96.044296 58.583191 98.05909 136.140854 98.09613 110.094704 100.075882 301.77594 105.06971 227.212448 107.048935 130.415695 107.085831 211.613083 109.064056 56.044693 109.100143 60.507473 112.063026 47.072693 112.075424 1120.087402 119.087944 59.433952 121.065399 41.222626 121.101402 1457.373901 123.116821 123.239738 124.038315 169.843292 125.072441 52.579094 126.054695 18.405493 127.086502 239.696396 131.085251 919.710571 131.098587 106.92498 134.114319 26.971203 136.112305 136.713348 140.106171 69.970047 143.081207 2253.870361 143.08844 245.683609 149.095474 1137.602051 150.205963 48.705826 151.104431 31.196049 151.111023 385.832245 154.121231 371.204834 155.079712 123.402344 166.121689 212.263077 180.102615 398.73053 182.100983 68.810814 182.120071 47.573925 210.115067 141.142609 234.184982 337.129211 262.180756 8660.175781 263.177368 70.563812 263.206238 17.329313 264.304413 20.079575 291.169037 173.027878 352.185791 414.954468 404.254608 6625.939453 405.277374 139.933517 406.39798 14.76307 END IONS BEGIN IONS TITLE=CCMSLIB00016265218 PEPMASS=436.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cloxacillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1 INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27) INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265218 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265218 SCANS=1282 43.018024 174.476593 53.038651 100.980751 87.027222 598.150269 110.99868 101.709877 114.037331 2602.02124 138.011276 51.721962 139.005722 58.065971 142.029526 117.221352 150.009491 290.313599 152.024658 127.261398 160.042557 1794.01416 162.010391 73.774818 162.035645 49.123085 164.025269 770.052307 166.023026 173.955444 178.005585 1351.513672 180.000595 51.640617 206.036469 548.663879 208.037338 45.805378 220.019287 33.116241 222.031082 375.126099 233.049606 27.30587 277.037842 881.920532 279.031464 68.580048 END IONS BEGIN IONS TITLE=CCMSLIB00016265219 PEPMASS=458.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cloxacillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1 INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27) INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265219 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265219 SCANS=1283 99.104309 35.903954 182.024765 118.040993 206.154648 27.859085 299.018005 62.046043 END IONS BEGIN IONS TITLE=CCMSLIB00016265220 PEPMASS=499.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ablukast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O INCHI=InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33) INCHIAUX=FGGYJWZYDAROFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265220 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265220 SCANS=1284 37.008812 77.357895 39.02314 1374.212402 39.02689 159.121552 41.038868 2358.588379 43.018169 4475.261719 43.025154 12.471285 43.054585 89.34938 69.069901 8492.326172 71.083946 130.204285 91.053864 197.078323 93.069633 145.892822 95.049477 107.617874 107.050255 521.74884 109.063499 160.777145 111.04406 1415.351929 115.056534 88.63813 119.049896 208.828903 121.064339 255.207733 123.0439 2024.657349 131.050064 284.248352 131.086899 62.613155 133.065552 110.221291 135.043365 339.235718 135.081116 130.459152 137.059921 3126.227783 145.066269 95.144249 147.043564 620.753418 149.05954 2302.198975 151.075012 1200.216553 153.053421 779.885071 153.091019 1559.221924 161.060318 747.23999 163.074127 194.173233 165.054703 2015.347168 165.091095 3566.891846 175.075546 624.718262 177.091431 914.277161 179.070511 1737.59314 179.10672 2191.327393 189.090973 1178.040039 189.10051 68.956154 191.070831 922.049561 191.108185 213.62561 193.086792 1575.260132 193.120895 83.634148 195.101334 7368.099609 195.119415 83.933968 203.068558 82.6353 207.063004 144.0672 207.101517 3013.897461 217.12207 663.40741 219.065536 443.794556 219.130371 105.044647 219.13884 474.242981 221.080414 332.706909 221.117752 491.44397 221.153336 6064.784668 222.215439 36.155338 237.0755 7899.50293 237.090683 43.119694 245.153534 179.440918 249.074585 462.070374 263.127411 546.493042 263.163849 2844.310791 305.137665 138.026596 305.147186 170.162262 393.205902 238.918915 457.225922 272.656799 END IONS BEGIN IONS TITLE=CCMSLIB00016265222 PEPMASS=540.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zeneca ZM 224832 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCNCc1c2CCC(C)(C)c2cc(Br)c1O)CCNC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C22H31BrClN7O2/c1-22(2)5-4-12-13(17(32)15(23)10-14(12)22)11-27-6-8-31(3)9-7-28-21(33)16-19(25)30-20(26)18(24)29-16/h10,27,32H,4-9,11H2,1-3H3,(H,28,33)(H4,25,26,30) INCHIAUX=MHIZNYQKJOLUQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265222 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265222 SCANS=1286 44.044468 439.054321 58.061852 155.957291 75.090164 90.169128 107.035149 40.431091 116.001129 69.487358 127.087364 46.570095 143.012939 161.154846 144.113403 100.145821 146.108429 77.703522 159.079819 91.981934 170.022827 310.715576 171.005951 1052.025879 173.005508 210.756668 173.097443 33.926239 174.10408 36.149956 175.466217 10.539954 189.019714 82.158813 214.048889 9256.832031 214.065048 78.612396 214.071655 54.117718 214.912521 18.234486 216.046127 2307.2229 216.056595 54.711525 228.06218 74.59964 228.068512 29.983019 239.994598 11.008233 245.090927 981.818604 247.082703 38.173611 247.086731 300.049622 253.021912 1969.174683 253.037064 87.334435 255.02066 1674.840454 269.091736 61.975216 271.106598 1705.727539 271.118622 36.899639 272.102203 44.607864 273.102692 337.994446 288.133667 4105.325195 289.124023 32.93008 290.131409 727.281311 296.056488 35.144024 296.06488 718.314636 298.062531 806.088684 300.128967 47.53101 300.13559 43.581573 327.106293 92.740685 329.09613 24.932156 329.104034 101.962601 468.063324 25.294117 540.147827 709.709656 540.173645 30.30608 541.153748 87.201675 542.144653 885.980347 542.170227 29.261332 END IONS BEGIN IONS TITLE=CCMSLIB00016265223 PEPMASS=472.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Seganserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1 INCHI=InChI=1S/C29H27F2N3O/c1-20-26(29(35)34-16-3-2-4-27(34)32-20)15-19-33-17-13-23(14-18-33)28(21-5-9-24(30)10-6-21)22-7-11-25(31)12-8-22/h2-12,16H,13-15,17-19H2,1H3 INCHIAUX=ZGUPMFYFHHSNFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265223 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265223 SCANS=1287 31.59709 51.740681 50.011238 13.188061 51.019836 34.215076 78.032181 5081.117188 78.042038 133.931808 92.049423 99.467117 96.043556 675.268127 98.739731 28.671444 109.045494 123.159966 118.063904 16.154158 119.06002 17995.132812 119.072578 54.169216 119.078926 28.030155 119.374763 58.521748 119.383591 11.884574 120.253853 11.419389 120.525795 18.541122 121.039482 703.077698 121.047684 73.679016 123.060738 39.851456 142.064972 123.036507 144.070374 96.703964 145.075836 254.282043 159.092072 1388.296631 169.07605 35.98336 187.071045 115.330559 187.086609 50374.046875 187.095566 93.625084 187.103958 365.456085 187.220764 21.146585 187.482178 15.826033 187.490967 28.079161 187.795227 27.74291 187.909256 23.276056 188.04657 66.561111 188.326126 10.35513 188.564041 11.826306 188.959702 25.516914 470.205902 30.553131 472.219574 1509.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016265224 PEPMASS=554.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160310 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265224 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265224 SCANS=1288 44.04501 82.604752 55.052353 226.934311 56.046612 224.206497 67.015587 427.919922 70.062904 251.056366 72.078239 217.224075 73.062614 192.832413 74.057991 184.959473 77.03701 68.149681 79.052299 114.433609 84.07972 4305.008789 84.08625 68.242859 86.058998 53.780499 96.079338 152.972275 98.096634 169.253036 102.090385 282.314331 102.09967 52.440617 105.069427 537.652527 107.048065 599.033386 109.064468 26.000975 110.095871 2760.626465 110.107147 35.445469 112.115356 44.708157 128.106537 1399.052856 133.065002 853.344543 146.116928 70.125305 151.066803 32.41161 151.075806 23.943247 168.104141 130.324432 171.099838 58.040424 181.08992 38.921192 204.138199 155.765823 206.055542 21.530756 208.076492 36.874512 211.096024 49.69347 222.14888 4202.35498 225.078354 48.710037 239.9263 13.019682 240.143875 71.063301 240.159088 7052.280273 240.176971 21.466375 267.087555 57.655613 268.100281 57.772976 269.09082 73.046852 269.10379 449.336761 283.071564 120.81723 298.098694 126.288231 301.079773 135.960678 315.097321 12752.328125 315.113586 45.163258 315.118805 49.779522 315.127014 22.61092 522.224731 30.214909 554.238098 87.65255 554.253052 83.160126 END IONS BEGIN IONS TITLE=CCMSLIB00016265225 PEPMASS=541.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Romidepsin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O INCHI=InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30) INCHIAUX=OHRURASPPZQGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265225 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265225 SCANS=1289 38.957829 33.509041 55.050415 134.577103 72.079376 860.929871 74.005531 109.526253 79.05278 147.130814 81.068138 94.569008 97.010216 175.354126 98.059792 179.865402 102.000755 18.775219 107.048378 348.41507 109.062164 59.760162 111.025627 95.877914 113.042152 64.969719 125.069939 114.847061 128.053345 69.680794 138.055542 56.03149 141.037338 93.202225 146.010666 107.502075 146.017502 47.021866 153.066879 119.505226 155.117844 51.247173 173.006592 132.636368 173.028122 52.80278 178.123123 290.712097 180.139511 173.241608 181.082794 84.804672 185.03714 61.182678 206.116806 182.885864 212.109741 176.712479 222.124222 63.401352 240.105515 163.80484 244.083908 282.133575 272.075165 87.935135 278.107819 68.732307 278.116272 79.504425 285.110535 120.905899 313.102905 117.038101 341.095459 65.047356 396.146759 76.705956 424.137177 73.390457 END IONS BEGIN IONS TITLE=CCMSLIB00016265226 PEPMASS=448.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1006604-91-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nccc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3c2cc(C)cc3)c1 INCHI=InChI=1S/C25H22ClN3O3/c1-15-4-9-21-20(12-15)23(16(2)29(21)14-17-5-7-18(26)8-6-17)24(30)25(31)28-19-10-11-27-22(13-19)32-3/h4-13H,14H2,1-3H3,(H,27,28,31) INCHIAUX=RIKZRSJVZWKHNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265226 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265226 SCANS=1290 76.016357 310.261322 80.036781 211.044098 80.047585 563.264343 89.037437 411.726776 108.031563 1170.648438 119.023506 7495.915039 121.039764 425.364105 125.015068 60184.953125 125.028465 880.324097 125.07132 607.24939 125.338821 100.314064 125.345856 62.842072 125.624924 38.146008 126.056046 86.662094 126.127258 11.691001 127.011826 7630.054688 136.026688 2693.099121 136.038315 128.528015 136.939957 36.601013 151.050262 79872.046875 151.063309 745.461304 151.147827 36.567043 151.744476 18.292013 151.943222 35.365017 152.214386 27.073004 152.476685 23.814959 268.089142 1242.766357 270.106842 255.640045 296.083069 17392.929688 298.338989 49.073002 END IONS BEGIN IONS TITLE=CCMSLIB00016265227 PEPMASS=293.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=101189-47-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN=C(N)Nc1nc(-c2cnc(C)[nH]2)cs1 INCHI=InChI=1S/C13H20N6S/c1-3-4-5-6-15-12(14)19-13-18-11(8-20-13)10-7-16-9(2)17-10/h7-8H,3-6H2,1-2H3,(H,16,17)(H3,14,15,18,19) INCHIAUX=OZSXWXGDJLBJQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265227 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265227 SCANS=1291 41.594578 20.0 43.024086 85.0 47.206669 11.0 54.0303 93.0 55.052322 86.0 69.158562 11.0 81.043785 212.0 95.057777 211.0 98.004692 987.0 108.055786 372.0 113.015816 220.0 114.559616 11.0 125.017242 110.0 165.022324 111.0 181.054779 572.0 181.07135 70.0 183.899506 23.0 206.042496 129.0 206.049255 13.0 248.276566 11.0 251.125702 11.0 313.220795 11.0 427.128723 11.0 459.087006 11.0 799.149353 11.0 1084.716187 11.0 1229.491211 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265228 PEPMASS=300.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=145096-30-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc2c(s1)c(C)c(O)c(C)c2Cc1cnccc1 INCHI=InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19) INCHIAUX=IONAQTGMWFXHIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265228 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265228 SCANS=1292 80.047356 366.934052 91.052856 173.558838 93.05677 134.930206 93.069946 112.724907 108.080597 133.952103 118.063316 150.558838 120.080925 316.532379 123.025879 109.301323 125.041222 193.366791 136.076309 333.763885 147.06871 110.292664 152.053741 675.340332 165.038467 103.633217 166.031616 100.64621 178.054977 178.928131 180.048065 598.24176 180.080994 165.925629 208.067184 777.021667 214.066055 90.366783 216.050339 97.759804 221.074615 3717.617432 225.103851 155.632965 243.060272 87.545845 244.064529 133.829605 259.090698 296.055359 284.086426 1010.673523 300.116119 5079.456543 END IONS BEGIN IONS TITLE=CCMSLIB00016265229 PEPMASS=271.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=voxtalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21 INCHI=InChI=1S/C13H14N6O/c1-3-19-11-8(7(2)16-13(14)17-11)6-9(12(19)20)10-4-5-15-18-10/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17) INCHIAUX=RGHYDLZMTYDBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265229 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265229 SCANS=1293 77.036469 232.022858 78.031937 142.69017 101.038406 83.873161 103.053871 460.661285 104.037308 123.378387 104.049065 961.407593 116.048935 504.569885 117.043129 236.307709 119.060966 450.380554 128.049179 1261.240112 130.028839 250.515671 130.037201 207.09761 130.066666 85.242905 132.04509 780.384827 132.055603 333.55304 133.039948 235.835785 135.06723 134.370056 142.041992 315.548981 142.053909 103.771301 143.059555 357.548981 144.04509 73.623734 144.081604 112.189194 145.076202 737.538696 147.065063 187.23082 153.044708 126.054031 155.059692 294.783875 156.030731 63.991673 156.055328 864.40564 157.06546 214.168472 160.050201 137.660751 170.07196 578.193604 171.05571 280.130005 172.08786 118.480247 173.069901 242.87529 183.066818 607.288025 184.050064 160.280609 186.102509 69.844109 187.097458 224.663239 189.076355 482.889984 197.082001 247.042328 198.066498 921.226379 200.071014 104.517624 200.094269 426.118683 214.086029 354.952332 215.092987 1604.025513 216.088287 442.618042 225.088058 1087.233521 226.071686 114.234901 243.099457 11769.06543 243.125458 161.091064 244.306396 26.378387 244.938889 30.787954 271.130371 6195.563965 271.14444 242.659195 390.579712 43.30558 735.780029 10.629938 END IONS BEGIN IONS TITLE=CCMSLIB00016265230 PEPMASS=356.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Plafibride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(=O)NCN1CCOCC1 INCHI=InChI=1S/C16H22ClN3O4/c1-16(2,24-13-5-3-12(17)4-6-13)14(21)19-15(22)18-11-20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3,(H2,18,19,21,22) INCHIAUX=DDDQVDIPBFGVIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265230 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265230 SCANS=1294 56.046608 2945.700928 56.051579 49.258175 69.031273 64.684174 70.063126 3574.393066 71.074348 49.356781 72.078773 1332.517212 85.050209 97.313446 88.07444 374.478668 100.075233 60242.90625 100.087555 624.486816 100.161217 20.34231 100.966011 32.27346 101.144485 19.843559 101.499748 22.214085 129.009399 167.294418 141.009003 137.746918 169.040756 358.753967 END IONS BEGIN IONS TITLE=CCMSLIB00016265231 PEPMASS=415.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MCH-1 antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(OCc2ccccc2)ccn1-c1cc2c(cc1)n(CCN1CCCC1)nc2 INCHI=InChI=1S/C25H26N4O2/c30-25-17-23(31-19-20-6-2-1-3-7-20)10-13-28(25)22-8-9-24-21(16-22)18-26-29(24)15-14-27-11-4-5-12-27/h1-3,6-10,13,16-18H,4-5,11-12,14-15,19H2 INCHIAUX=QBYYFLZCKXHEJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265231 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265231 SCANS=1295 39.017132 139.477448 44.04475 364.368286 55.050907 1314.813965 56.046276 4093.73584 65.03611 403.416077 68.047531 70.671547 69.068047 794.996277 70.06321 405.888245 84.079086 877.325684 91.053101 19780.023438 91.061462 90.335045 91.066345 56.608768 91.33033 14.134049 91.924774 31.802258 96.079933 1605.293701 98.095718 20839.960938 98.104729 96.05761 98.766144 12.015881 143.061234 65.439255 144.065063 216.481735 183.07663 23.672432 213.081604 70.254845 225.088013 139.898438 242.140228 25.484365 294.14856 56.693527 296.164856 868.595154 323.149506 355.868347 324.157379 448.150177 344.139801 662.841614 347.22348 140.832748 373.162109 51.339287 413.195526 152.446823 415.212494 3430.629395 END IONS BEGIN IONS TITLE=CCMSLIB00016265232 PEPMASS=325.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=acetohexamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 INCHI=InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19) INCHIAUX=VGZSUPCWNCWDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265232 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265232 SCANS=1296 65.036018 124.035561 91.053322 1518.736206 119.049065 597.996521 183.014313 238.276413 END IONS BEGIN IONS TITLE=CCMSLIB00016265233 PEPMASS=421.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Darglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCC(=O)c2ccc(CC3SC(=O)NC3=O)cc2)nc(-c2ccccc2)o1 INCHI=InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28) INCHIAUX=QQKNSPHAFATFNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265233 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265233 SCANS=1297 43.012959 2197.936279 69.031555 1234.73999 77.037193 2468.534912 83.047852 470.130005 89.037788 467.106689 90.045395 7919.418945 91.053375 1044.795654 103.054588 694.947327 104.048637 18471.736328 104.062279 423.511536 105.032906 6551.017578 114.095009 64.318893 115.054382 210.894455 117.07058 160.188889 118.040756 24112.542969 118.05336 114.648888 118.065002 235.262222 118.41024 56.581112 118.935577 39.308887 128.062134 562.493347 129.033356 4961.339844 129.041824 234.295334 129.069794 2486.11377 129.08046 145.789337 130.077667 377.374451 131.048523 91.094444 135.026443 359.64801 141.070419 363.756683 144.080368 146.915558 145.065216 1720.950439 145.103973 101.785553 146.059418 2789.236328 146.071609 378.016663 155.085785 1248.466675 157.06459 10063.848633 159.080505 1451.883789 169.063416 347.088379 170.072098 961.6745 172.075775 11820.504883 172.112762 68.758888 173.098114 373.036438 173.109421 73.481117 173.23613 17.853334 174.055161 9126.948242 174.065933 104.816666 174.832886 35.225552 178.096008 84.297783 183.079559 326.06778 183.102692 705.460388 195.081573 115.727776 201.090866 235.529984 202.099121 2412.914795 203.051941 304.977783 214.084045 485.377747 234.021591 22459.851562 236.018677 456.857788 239.119049 101.864441 247.077072 140.732224 258.058838 96.617775 258.111969 635.595581 274.052948 2289.429199 290.048645 355.036652 299.088837 459.13031 300.06955 170.031113 305.140472 1640.507202 318.079742 7494.245605 318.104034 36.152218 421.122467 3560.004639 997.14325 10.345555 END IONS BEGIN IONS TITLE=CCMSLIB00016265234 PEPMASS=413.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinalukast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O INCHI=InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28) INCHIAUX=BZMKNPGKXJAIDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265234 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265234 SCANS=1298 37.000275 131.703476 39.017456 393.774414 41.03384 1119.131592 43.049614 2313.794434 44.975227 781.398193 45.0294 291.586731 53.035553 66.443604 54.030258 1404.364258 55.01524 571.801025 55.050995 2799.789307 57.029526 105.000793 57.06715 1831.565308 67.052277 313.25827 69.030548 264.147461 69.068398 2713.621094 77.037704 265.88913 79.052605 712.128723 82.064079 288.257477 82.99411 95.407333 83.084702 3008.140625 84.00267 357.666412 85.009514 3768.983398 85.015999 86.888405 85.026833 121.703072 85.100044 2812.337646 87.079163 1051.357544 96.081299 147.44162 98.006004 178.738556 110.006271 349.911804 111.025108 117.110008 111.081055 799.251526 112.021881 1369.790161 112.033592 107.926262 115.055573 282.335968 118.065163 1055.90686 128.049271 517.53833 129.091873 123.815857 130.06427 323.440826 136.021255 92.259865 138.038193 123.555206 141.056381 135.960953 143.072388 209.111603 145.076294 464.397644 146.059402 64.408524 147.028259 213.540695 156.046265 131.743317 159.026611 4063.671143 164.05397 157.371857 171.054596 314.512573 176.053391 144.519333 180.08049 474.558044 197.029694 130.887207 200.052673 68.925865 210.036682 713.025513 212.052231 2394.27417 213.047073 134.86937 227.063171 1491.102295 229.07901 4057.147217 240.084595 1913.227539 255.058578 5178.490723 255.096848 648.25824 257.110718 6069.014648 269.076355 131.403763 283.0896 9789.000977 283.109375 27.185331 284.579315 31.110802 285.083771 336.933014 297.110962 94.148262 297.141327 621.003174 301.10025 93.925865 321.142029 216.261444 325.174683 1223.677856 338.144745 83.888802 339.152496 8141.821289 367.146271 1187.005005 367.18399 18308.287109 368.46521 25.51893 395.179138 856.139526 413.190247 604.219116 END IONS BEGIN IONS TITLE=CCMSLIB00016265235 PEPMASS=469.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159600 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1ccc(S(=O)(=O)Nc2c3c(Cl)cc(Cl)cc3nc(C(=O)O)c2)cc1 INCHI=InChI=1S/C18H13Cl2N3O6S/c1-29-18(26)21-10-2-4-11(5-3-10)30(27,28)23-14-8-15(17(24)25)22-13-7-9(19)6-12(20)16(13)14/h2-8H,1H3,(H,21,26)(H,22,23)(H,24,25) INCHIAUX=MOPCEZJOQJDOKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265235 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265235 SCANS=1299 43.029144 25.992847 59.01263 273.750061 63.021999 24.151428 65.039291 70.031395 77.038475 254.593246 77.046532 48.510162 79.054276 194.635025 90.033524 316.711334 94.064926 386.49585 107.036766 114.377792 107.048805 43.468723 118.027542 132.280792 122.058853 825.95874 123.043457 119.885925 134.02243 65.033287 135.031219 5470.092773 135.044449 33.256317 146.034485 55.13903 150.054825 1457.067505 165.994949 354.203339 166.050552 1283.107178 178.061172 905.482361 181.991348 138.854996 183.972641 162.861359 198.021805 263.521759 209.976028 58.731319 210.983322 566.528198 212.979904 158.477417 214.017029 1016.937378 228.99263 42.703003 230.990768 172.895187 238.974808 104.236069 242.000565 527.938354 243.997086 180.54216 256.977386 37.508755 256.988403 921.809204 258.985962 211.880432 264.050049 40.527946 300.007965 22.329247 302.006409 76.141808 309.989929 31.070351 328.003815 188.87796 329.999786 92.769226 332.033844 45.665428 359.01828 37.224209 391.962219 81.827423 393.980774 169.609589 395.975861 34.121838 423.992493 2199.100098 424.984467 38.854412 425.023254 59.157475 425.975555 35.988789 425.990204 622.328674 437.968475 22.691109 472.002228 18.695126 END IONS BEGIN IONS TITLE=CCMSLIB00016265236 PEPMASS=390.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Balofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 INCHI=InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27) INCHIAUX=MGQLHRYJBWGORO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265236 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265236 SCANS=1300 39.020779 21.200323 41.038448 37.799877 55.053543 364.736237 67.054787 199.627563 68.051086 52.690704 70.064148 45.635845 82.063545 42.715626 84.080902 57.975086 96.079666 76.031738 152.29509 20.599846 160.039612 52.572601 163.042007 16.925919 164.052032 83.746002 177.057632 31.342421 178.054276 75.459213 182.062729 17.427864 187.077316 12.643607 188.050888 57.847599 189.058792 77.594353 192.043076 101.834648 193.072113 35.197613 196.100754 56.576614 202.068832 74.937431 204.067474 33.308037 205.053604 50.151119 215.061188 172.415482 216.106384 146.56929 217.078369 125.541733 218.061829 37.621872 219.058395 59.450153 221.06488 41.292118 228.074295 84.430733 229.079758 99.965302 231.094345 188.953598 243.089935 126.004311 244.061707 76.247108 244.099686 1017.735168 244.109528 54.096569 245.071213 157.416794 251.103577 20.20521 251.116974 68.379204 252.124298 170.833679 256.098419 76.429703 257.071625 204.373154 257.107666 1161.095703 259.089172 388.412567 261.103455 360.062988 270.112335 95.855743 271.091583 85.684242 271.123749 1454.251465 271.135406 79.529167 272.093658 257.961761 272.098724 65.600288 273.129486 39.577255 274.113739 84.280518 282.115692 78.673553 283.125305 922.257263 285.104187 306.909515 287.08136 166.863815 287.0896 59.276482 299.117432 403.548004 300.125916 1915.03894 305.095154 37.13097 309.152618 30.781605 315.150116 3155.056396 315.169861 23.053125 359.140228 1853.882202 359.172028 48.447807 372.172485 34.846981 END IONS BEGIN IONS TITLE=CCMSLIB00016265237 PEPMASS=285.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vintoperol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C18H24N2O/c1-2-18(12-21)9-5-10-20-11-8-14-13-6-3-4-7-15(13)19-16(14)17(18)20/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3 INCHIAUX=BKRBRZLECKMEBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265237 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265237 SCANS=1301 39.022346 247.933426 41.038528 271.25946 42.033665 771.94104 43.017879 192.79248 43.053925 410.011292 44.049385 1955.153198 51.02227 88.993729 53.037586 86.567543 55.053951 1543.873413 56.04908 325.026154 57.033211 146.786041 58.064354 416.3508 66.034081 57.19936 67.041504 181.829086 67.053864 1553.120972 68.048988 364.146149 69.069084 537.426025 70.064766 2036.756958 71.048668 871.887695 72.078949 120.607445 77.038925 692.362976 79.054016 995.524536 80.04911 284.781219 81.068649 502.602509 81.080315 63.574589 84.080437 3357.903076 85.065353 110.18502 90.045403 116.706215 91.053391 2070.330078 93.057159 219.28392 93.069923 570.114807 94.064377 808.590088 94.078598 87.063835 95.084679 1064.04541 96.080231 1471.859741 97.088417 120.048416 98.095734 414.109863 98.104164 59.492512 103.053864 660.076599 104.048553 137.195221 105.069069 202.364441 106.064041 275.199005 107.085548 381.64267 108.081139 116.664581 109.087234 520.976379 109.099968 153.789948 110.096001 2661.416748 111.081741 299.621704 112.112015 6378.059082 112.123558 117.681595 113.095253 93.838448 115.053963 2000.213135 116.049255 201.486496 117.00602 32.94656 117.057304 1172.455933 117.069695 4720.77002 118.065239 747.081909 120.080612 298.434265 122.09684 426.650238 124.111832 6225.426758 125.096413 201.115112 125.121124 261.418549 126.09005 445.039886 126.126892 466.512421 127.053696 1610.412598 128.048935 1105.752686 129.070114 780.519836 130.06517 2152.302734 132.080627 928.183167 133.088135 94.851852 137.11705 43.33762 142.064835 217.233658 142.122314 13202.700195 143.060974 185.900192 143.072632 4587.833496 143.086349 260.438171 143.982574 36.826691 144.043503 421.856262 144.080353 60888.140625 144.094742 426.59964 144.208893 52.475735 144.428711 70.897682 144.436264 40.65131 145.066605 187.130005 145.109024 50.650166 146.065094 85.307655 154.06543 410.465698 154.120895 90.964783 155.060547 530.389832 156.081207 586.276245 158.060638 130.633774 158.096115 1429.9552 160.112366 92.460602 165.069962 88.476379 167.072769 429.894806 168.0811 1214.357788 168.137375 561.352173 169.09024 167.014404 170.096695 924.665283 170.115662 61.079247 171.093979 94.886551 172.113358 260.968872 173.105972 131.723785 174.092422 148.95192 180.081314 396.3302 182.096436 1195.121826 184.112869 237.505142 185.108536 113.023994 193.088608 315.75592 194.095917 480.694702 196.110977 286.28009 197.121567 183.439255 198.122086 97.906616 198.129242 720.690918 206.097488 183.793442 208.11557 249.189697 209.119171 773.997681 209.128159 108.01535 212.145706 670.702148 220.115524 39.312008 221.121109 241.516327 222.127716 226.134583 223.136795 238.365082 224.129898 179.569687 224.145172 651.489563 225.133835 60.291508 236.145279 148.923874 237.151352 238.901535 238.158997 1781.420532 239.155396 188.009064 242.154495 319.081451 248.143372 91.356987 250.159088 391.161499 254.154861 289.448792 255.185791 950.226624 256.169464 1680.432983 267.185425 527.639465 268.170105 1398.502319 285.195648 12877.518555 END IONS BEGIN IONS TITLE=CCMSLIB00016265239 PEPMASS=338.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=linezolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265239 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265239 SCANS=1303 43.017086 292.062531 44.049122 150.833679 45.033577 236.990341 56.049141 7312.503906 60.04398 167.954086 72.046684 164.14093 74.059029 232.531082 77.037918 204.080856 81.069366 62.077213 84.04425 387.806091 84.050514 129.121765 86.05928 192.982162 89.03746 141.396011 91.057556 139.615387 97.0439 77.052277 98.059967 96.189064 103.053703 174.650711 104.048828 97.591331 109.044022 480.65094 111.047844 336.184845 115.053108 204.516739 116.048912 1180.915649 120.077278 70.544212 122.039642 639.418457 122.051498 48.50576 123.05748 71.064827 124.055122 1040.869629 124.068054 16.28949 125.063347 182.083344 125.071762 55.077179 126.05175 47.120773 128.04837 151.641968 129.056854 76.590347 130.064713 300.670532 131.073746 84.006119 133.044952 80.597046 134.039276 408.607086 134.082153 77.919136 135.047699 3301.23291 136.063858 18.44067 137.063049 1390.466187 138.079041 89.805222 139.066574 698.63855 139.075974 204.471451 142.051834 135.131165 142.065186 555.025024 143.060471 450.211853 143.073547 212.890152 146.040009 461.460754 148.055527 5585.480957 148.067352 167.337952 148.783783 41.313435 149.050568 1197.93042 151.066391 1799.303711 151.074478 93.598351 153.082367 1013.811096 154.064041 177.588852 157.074829 276.912659 157.084946 63.077988 159.088501 62.650265 161.050842 254.395172 161.063507 333.110931 162.071304 1879.225586 163.066299 3556.532959 163.078247 404.97464 164.086609 173.265839 165.050476 63.717846 165.081467 2350.622559 167.060562 26.721294 167.099594 216.024658 169.0755 1628.452148 171.091232 640.304077 172.054138 113.078918 174.059341 1523.61499 174.071243 290.974304 174.728836 19.748838 176.074051 508.236053 177.045822 145.525345 177.082199 1421.218628 179.098572 485.124695 179.10672 55.038773 180.089111 41.534115 181.077301 275.202179 181.090729 735.092346 185.108017 200.957169 187.068329 191.951935 187.087219 66.057739 189.082916 2059.25293 190.082245 154.348206 190.103867 88.462151 191.098221 2908.305664 194.084473 117.802559 194.096634 35.386852 195.057709 331.120911 195.093063 4244.55127 195.115799 53.329784 197.071991 556.21405 198.081604 108.285004 201.081757 63.641026 205.078003 58.101337 206.088089 96.335487 207.091171 243.765274 208.124054 95.893036 209.108368 2150.315918 215.117859 1017.750244 217.113693 546.033142 221.108063 231.537918 221.126205 27.298491 222.103806 751.581177 223.123947 613.559448 224.078735 17.843462 232.145386 87.218613 235.124649 4974.552246 238.097275 310.556213 241.098358 1566.05835 248.117203 103.059837 249.127945 526.77356 250.099609 604.986267 251.144455 162.861053 252.113907 1234.894775 276.130859 95.947327 276.150421 53.398472 278.129059 377.206696 279.114594 259.096191 294.161102 869.08728 294.173523 43.649384 296.140717 4932.191406 297.12793 58.007 297.136414 51.790764 338.151123 3445.134277 339.138184 66.841537 END IONS BEGIN IONS TITLE=CCMSLIB00016265240 PEPMASS=439.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1 INCHI=InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3 INCHIAUX=NXOACBKUEYYEQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265240 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265240 SCANS=1304 92.050285 42.405338 94.065742 89.060234 113.02343 74.44014 121.075615 990.576538 133.075668 426.231262 190.050308 379.209045 212.119049 264.428802 244.060043 508.548126 245.07019 59.268719 255.073074 47.344807 276.08609 95.615677 439.229279 29.24518 END IONS BEGIN IONS TITLE=CCMSLIB00016265241 PEPMASS=437.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apratastat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21) INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265241 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265241 SCANS=1305 96.080193 105.244148 105.068253 90.083008 109.06337 160.272079 111.046509 81.578499 115.053421 70.822945 128.05368 106.911255 129.060379 545.160156 143.049973 69.068443 225.021927 148.892502 437.080078 207.536041 END IONS BEGIN IONS TITLE=CCMSLIB00016265242 PEPMASS=359.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mifobate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC INCHI=InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3 INCHIAUX=VQHUQHAPWMNBLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265242 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265242 SCANS=1306 43.017128 24.347467 44.991432 119.438766 45.033291 412.096466 46.968063 954.102478 60.983089 322.114349 62.999012 13142.8125 63.00721 160.154343 65.037422 90.240211 71.40226 26.125637 81.010216 238.564774 91.054367 1235.781006 92.867615 67.095528 93.009521 64375.160156 93.021072 579.107239 93.289642 74.913948 93.295677 11.309883 93.511223 20.267368 93.62027 18.839195 93.646576 18.62491 93.716034 23.466473 93.761238 34.019279 93.787483 28.071194 93.805359 14.068364 94.082405 32.47327 109.004837 113.602768 111.020432 497.303009 125.014931 6895.802246 125.02964 76.435684 127.011536 659.797729 127.032593 66.9786 137.014069 153.612869 138.991547 47.797222 139.030426 710.097534 141.026169 145.326492 155.025528 2583.826904 198.042877 76.010735 200.992905 54.995255 233.013168 3295.626221 233.02446 164.920624 END IONS BEGIN IONS TITLE=CCMSLIB00016265243 PEPMASS=301.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL36190 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCCCNC1=O)c1cc(C(F)(F)F)ccc1 INCHI=InChI=1S/C14H15F3N2O2/c15-14(16,17)10-5-3-4-9(8-10)12(20)19-11-6-1-2-7-18-13(11)21/h3-5,8,11H,1-2,6-7H2,(H,18,21)(H,19,20) INCHIAUX=FYRIJDZRGMARMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265243 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265243 SCANS=1307 56.048954 343.728088 57.069984 60.623085 69.070061 143.067902 70.064476 286.018646 82.065247 60.10923 83.047745 70.327072 84.080406 4249.141113 123.078842 54.900063 145.025375 2868.797363 172.03447 66.494576 173.020813 3297.531494 173.034073 482.279663 283.103668 287.367279 END IONS BEGIN IONS TITLE=CCMSLIB00016265244 PEPMASS=370.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8233841 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22) INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265244 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265244 SCANS=1308 42.033539 126.066353 44.013512 83.39637 44.049465 95.807632 55.054073 61.209282 56.049477 1023.191772 57.033318 83.288094 68.049309 88.829018 83.072868 246.325409 84.043579 765.267944 102.055046 110.433578 113.034775 131.796188 120.011833 116.926811 127.050018 204.872192 135.059143 102.359917 162.057388 51.301712 163.102783 28.085436 178.103668 317.772705 180.118973 2196.111328 191.013428 371.079285 END IONS BEGIN IONS TITLE=CCMSLIB00016265245 PEPMASS=458.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160099 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1cccc(CNc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)c1 INCHI=InChI=1S/C27H31N5O2/c1-4-32(5-2)14-15-34-23-13-9-10-20(16-23)18-28-27-29-19-22-17-24(21-11-7-6-8-12-21)26(33)31(3)25(22)30-27/h6-13,16-17,19H,4-5,14-15,18H2,1-3H3,(H,28,29,30) INCHIAUX=FPQSMZBBNHABRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265245 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265245 SCANS=1309 24.527025 14.408524 41.040684 36.244637 42.033192 185.823624 44.049335 1478.853638 44.054802 122.913963 56.049202 2667.712891 58.065041 1772.227539 67.054024 58.685627 68.050163 93.15873 70.064774 1966.422119 70.072388 58.983536 71.06723 52.358086 71.081543 27.873257 72.080429 5228.573242 72.087433 154.9552 77.03791 34.287022 79.054016 304.087463 84.080612 924.884888 86.090149 19.332575 86.096001 924.267395 86.101776 48.072884 91.053894 402.014587 93.071007 93.427963 96.080673 47.898335 98.096397 1136.0354 99.103935 2564.029297 99.114883 45.296452 100.074791 66.058838 100.093018 51.697021 100.111794 12548.000977 100.121742 170.699554 100.989471 18.367374 101.133621 24.722864 105.070023 402.078949 105.081512 12.665461 107.048798 190.450027 107.084793 435.394043 109.101761 42.936497 117.06971 169.163086 122.060921 51.679352 133.064713 578.789185 133.076233 45.918442 133.085739 50.473991 135.079926 927.467163 162.127441 33.48727 177.114502 70.867653 178.159943 43.482044 206.154068 7975.041016 206.165283 62.556583 206.173782 27.395428 207.154449 232.684158 207.478195 14.756546 207.919937 13.685252 253.102264 17.266634 265.105865 181.518661 357.134003 82.672455 359.14917 77.703415 385.160339 103.119934 458.25528 3646.665771 458.286774 31.421968 458.29953 13.339449 460.268585 26.813082 END IONS BEGIN IONS TITLE=CCMSLIB00016265246 PEPMASS=474.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=110283-79-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32) INCHIAUX=CMHQDSBIBSKHFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265246 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265246 SCANS=1310 67.054993 38.099606 68.049927 70.895287 72.043617 79.742233 79.055481 40.629261 80.050117 106.299393 83.04689 25.234032 96.081512 26.461882 109.102196 32.434124 122.059654 60.131607 124.074722 158.170609 126.086647 41.740341 140.070084 522.849426 152.070831 221.023193 154.088058 100.816566 165.069427 2064.821777 165.076797 108.732239 165.08342 57.003036 168.065582 86.39344 169.064346 33.349407 170.081085 2325.615479 170.095337 39.802612 214.05899 1654.907471 214.075043 41.26614 233.054977 250.365265 234.050537 29.838392 234.065231 2219.823242 234.079941 28.154867 263.042877 99.307144 263.048615 247.444763 283.053833 6216.912109 283.067047 48.381897 283.081604 23.983114 283.171539 23.020849 284.069489 43.461693 301.037201 84.140633 301.044281 263.603577 302.732971 13.368567 303.060211 50428.742188 303.082336 489.644958 304.076691 100.257492 304.331818 19.747234 304.363647 26.34539 304.38678 29.746435 304.466766 28.464611 304.497711 25.130615 304.818359 30.597136 305.010345 18.475458 305.341766 14.266559 305.841125 24.777491 END IONS BEGIN IONS TITLE=CCMSLIB00016265247 PEPMASS=378.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB-782443 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(ccc(NC(=O)c3c(C)nc(-c4ccc(F)cc4)cc3)c2)s1 INCHI=InChI=1S/C21H16FN3OS/c1-12-17(8-9-18(23-12)14-3-5-15(22)6-4-14)21(26)25-16-7-10-20-19(11-16)24-13(2)27-20/h3-11H,1-2H3,(H,25,26) INCHIAUX=QBATWTOFDFHEDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265247 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265247 SCANS=1311 42.033554 43.751347 63.022709 47.960503 65.038269 554.702576 66.033302 290.417511 69.97654 23.707603 90.033119 37.675671 91.040718 51.982624 92.048637 977.239319 92.065742 51.52235 96.035545 26.805481 105.067261 25.625656 109.043823 148.914246 118.028336 120.975311 121.045197 64.08728 122.003815 41.8423 122.039566 418.965454 124.021194 92.819771 125.004959 133.73111 132.068176 51.618259 133.044876 703.217041 136.038162 22.990643 137.029297 94.51123 139.05278 191.094131 145.045227 138.14743 146.040482 45.42326 146.05127 216.545197 148.021851 100.449966 154.059219 40.616978 158.037613 77.770767 159.059799 3739.792969 159.07486 48.628464 160.069122 16.173637 163.03186 176.93132 165.048477 986.249023 166.031189 173.426529 166.036835 33.278183 166.063889 351.601868 169.043716 144.33905 171.046844 231.07785 176.02713 64.862404 184.053955 29.625471 185.063232 1620.345093 185.069931 14.992687 186.056351 60.620781 186.071442 9887.064453 186.078674 15.945959 186.083755 106.134979 186.091843 20.626207 186.867218 14.385794 187.081528 15.782488 187.093414 22.276707 188.087234 744.84137 188.097519 22.147093 189.049393 32.148228 189.168182 35.035301 191.027481 175.819946 204.082962 19.078934 214.066376 12788.099609 214.082092 33.218517 214.0896 19.944309 215.03392 14.174528 215.074905 58.399265 215.423828 11.451081 216.342987 10.155451 216.377991 12.684625 337.077515 53.307919 338.080017 17.566273 343.075684 35.250359 360.095581 86.958473 361.081146 20.395739 362.074951 37.692619 378.106598 9666.181641 378.130646 45.616161 379.197571 16.336266 380.101654 162.539993 380.1315 25.109594 END IONS BEGIN IONS TITLE=CCMSLIB00016265248 PEPMASS=435.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lanifibranor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2 INCHI=InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24) INCHIAUX=OQDQIFQRNZIEEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265248 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265248 SCANS=1312 23.873678 10.700755 43.016624 112.087173 123.079636 78.261513 130.063187 283.746033 134.005981 2391.707031 135.013153 4338.455078 135.021927 374.689606 143.072662 595.987549 152.018219 208.291702 155.071518 70.96981 162.010925 927.447876 164.025772 3015.979492 166.022949 244.404907 177.032852 1228.525269 178.041397 5627.442871 180.038834 228.314346 183.989456 77.503777 190.041916 477.316986 191.013062 207.083023 191.048859 688.351074 191.058868 129.45871 197.96846 532.362915 209.0215 70.0 219.044754 959.284729 235.036179 88.409058 237.055176 3308.197754 289.215637 122.386414 433.257568 169.102264 435.23053 125.07547 END IONS BEGIN IONS TITLE=CCMSLIB00016265249 PEPMASS=469.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159817 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C24H33ClO5S/c1-22-8-6-15(26)10-14(22)4-5-16-17-7-9-24(19(28)12-25,30-20(29)13-31-3)23(17,2)11-18(27)21(16)22/h10,16-18,21,27H,4-9,11-13H2,1-3H3 INCHIAUX=QVQZENCUDOOMAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265249 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265249 SCANS=1313 43.017857 332.980103 48.983582 164.065643 55.017265 164.600296 55.053497 238.51033 61.010342 1108.782471 67.054321 385.971222 69.069412 324.168152 76.977325 352.870209 77.038452 522.666687 79.053383 469.550873 81.068901 420.387909 83.049103 588.245605 91.054031 927.65564 93.070312 937.208008 93.618813 11.412242 95.085136 395.346588 97.06385 1157.578247 99.045898 157.820053 105.069366 1210.030884 107.048889 181.411499 107.084045 574.154663 109.064529 528.140442 109.101379 154.179199 116.061478 75.595871 117.069763 809.187317 119.085083 707.844238 121.06443 7876.936035 121.102631 184.174759 123.080162 1538.75769 128.062973 273.354706 129.069946 695.75531 131.08522 983.590088 133.06337 308.598114 133.10054 691.797241 137.095718 98.861359 141.068008 307.699127 142.602066 11.824484 143.027512 164.787613 143.085281 1039.650513 145.063278 104.52655 145.100891 918.648743 147.080231 391.776825 149.092072 131.677734 154.077698 174.538345 157.099945 349.609039 159.079269 202.395264 163.113007 377.058289 167.085373 372.598419 169.042252 154.400452 169.10173 1013.581238 171.080261 173.890121 171.11676 272.47345 173.095108 536.893799 173.131805 164.49411 175.110764 172.623886 179.063293 101.579643 179.084885 209.14267 181.099472 178.272858 183.11795 190.299637 185.096039 490.185883 187.111542 390.784668 194.10701 94.122421 195.09256 66.412239 195.117661 164.906342 199.112808 182.794571 203.071213 105.334808 205.079269 338.927734 207.117752 227.297928 209.1315 410.24942 217.105988 140.547195 221.07283 289.98822 221.129898 93.55899 223.090714 402.130524 223.108627 99.640854 226.104187 70.106194 226.168381 85.755165 227.142563 85.404129 231.092667 78.710175 233.129974 100.657082 236.150986 134.003677 239.147018 90.53466 247.149094 115.261063 249.104248 256.48111 249.165085 266.386414 252.150085 81.963127 253.159409 702.132019 261.103149 77.848816 261.164062 73.114304 265.160126 51.648968 267.175201 834.217957 268.181519 1849.427979 273.164764 433.992065 278.16507 127.636429 281.149841 390.961426 285.137848 95.085541 287.120361 370.686584 291.17337 737.565369 296.177002 392.915222 303.146057 320.584839 309.182587 162.759598 327.150787 585.478455 345.160706 946.437744 END IONS BEGIN IONS TITLE=CCMSLIB00016265250 PEPMASS=264.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=protriptyline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21 INCHI=InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3 INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265250 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265250 SCANS=1314 44.049458 375.935089 51.023651 84.814613 53.039322 20.656471 55.054634 199.730392 65.038681 485.404266 67.055099 79.386986 70.065002 155.575714 77.038246 770.541626 79.053627 413.407074 84.082146 77.284767 91.054413 6765.670898 91.064003 48.74464 103.053734 553.021912 103.063057 57.759441 103.443649 14.632003 105.069931 1770.900879 105.079811 43.766705 115.054184 2695.566895 115.068382 17.43335 117.069756 5250.328613 117.078674 19.850674 117.088348 13.690066 127.053719 735.500549 128.073029 33.510715 129.070007 2018.589355 129.079681 62.410286 131.0849 188.371918 141.069839 540.927429 145.066208 73.190147 152.060928 274.198853 153.069397 1307.187378 155.06012 296.098938 155.085541 5957.148438 155.092575 73.764458 165.070053 1429.996338 167.09259 76.731796 178.077423 2853.287842 178.093109 43.564102 179.09787 39.803032 189.069504 791.186707 189.07756 39.239899 190.082977 32.482693 191.036179 25.568787 191.085541 14695.248047 191.098251 126.23159 191.103821 37.240391 192.102158 21.541555 192.108414 45.255264 192.320618 10.447478 193.101624 150.84346 195.157394 12.079228 202.078857 262.749237 203.085922 994.489746 205.100723 2262.127686 205.109619 114.654434 215.082367 75.81559 217.101822 359.560242 218.1091 1275.803101 218.117508 44.008053 231.117981 502.560822 233.133163 1829.210327 264.174896 764.101379 265.170898 40.756889 END IONS BEGIN IONS TITLE=CCMSLIB00016265251 PEPMASS=334.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bromazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1 INCHI=InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3 INCHIAUX=NUNIWXHYABYXKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265251 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265251 SCANS=1315 21.370911 88.0 28.247818 93.0 36.180634 128.0 56.359928 11.0 72.08078 105.0 88.075981 59.0 139.05397 121.0 150.68309 12.0 160.504791 87.0 162.558807 109.0 164.5755 130.0 165.004944 121.0 165.039246 110.0 165.069733 19970.0 165.084213 322.0 165.204742 53.0 165.388489 80.0 165.568298 56.0 165.671387 62.0 165.750229 21.0 165.800797 16.0 165.875626 33.0 165.95047 13.0 166.031418 22.0 166.051651 104.0 166.077576 30852.550781 166.089828 173.0 166.110352 32.0 166.219681 46.0 166.270309 34.0 166.294601 11.0 166.68573 24.0 166.695862 13.0 166.847992 35.0 166.935242 44.0 166.967697 11.0 166.996124 29.0 167.197113 25.0 167.213364 26.0 167.231628 27.0 167.278351 37.0 167.898483 39.0 168.067444 30.0 168.552383 25.0 197.049149 69.0 215.095245 101.0 244.957581 94.0 244.996124 23250.0 245.015015 132.0 245.03624 73.0 245.242889 85.0 245.257553 49.0 245.582336 61.0 245.702957 30.0 245.747269 30.0 246.015717 74.0 246.207901 11.0 246.304031 38.0 246.715836 14.0 246.913239 41.0 246.923111 36.0 247.019363 49.0 247.071213 25.0 247.520721 32.0 247.575089 16.0 248.599243 12.0 823.754456 11.0 907.857361 11.0 1107.642822 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265252 PEPMASS=310.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metixene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3 INCHIAUX=MJFJKKXQDNNUJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265252 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265252 SCANS=1316 28.975216 49.286312 39.023594 111.442879 41.039246 57.21859 42.034332 526.318604 43.055355 102.905602 44.049873 1292.700195 54.033844 67.615608 55.054077 52.766926 55.629402 11.246121 56.049683 1056.968506 56.060638 26.528063 57.062485 48.127949 57.068947 55.078171 58.065468 1899.890869 67.05378 350.828583 69.057617 191.448029 69.067703 68.700584 69.071449 147.900803 70.058083 45.84903 70.065239 7518.35791 70.072678 44.724514 71.072769 559.99646 77.039017 122.089828 81.070671 163.506714 82.065735 91.971207 84.080635 7611.935547 84.088905 23.490637 84.669319 22.260103 85.088837 50.383125 91.053482 99.575966 94.068626 60.874722 98.096565 4501.817383 98.109177 19.144327 99.09845 52.304024 100.112679 130.134537 110.096207 223.868362 112.112022 8013.791504 112.122543 66.840813 113.12027 933.905579 123.025841 156.912857 129.069717 140.33403 135.025925 44.120464 147.025742 13.19105 152.061951 73.246628 165.069702 391.800598 170.111771 52.086906 197.041946 11382.59082 197.051636 126.690323 199.031738 20.678629 199.03923 84.101707 199.059723 147.325851 204.092499 88.224205 210.050995 105.432068 211.057755 261.902618 211.069412 19.714869 213.075546 23.50141 221.042358 175.048843 223.056915 428.070312 234.050659 55.534882 235.059723 182.398804 237.073288 422.399292 237.078415 51.59972 251.090103 37.067318 277.104523 100.976593 279.120667 1817.478394 279.129364 27.977535 280.11557 45.889565 281.114716 28.952709 308.144653 139.019028 310.162689 11649.84375 310.181091 43.469349 311.152344 57.226135 312.158813 90.862251 END IONS BEGIN IONS TITLE=CCMSLIB00016265253 PEPMASS=443.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alnespirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2 INCHI=InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3 INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265253 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265253 SCANS=1317 45.034679 65.45459 53.039635 51.706944 55.018406 416.274506 55.05452 126.109871 56.051807 24.070568 57.033867 130.958984 67.053741 68.295845 68.056923 24.749823 68.997353 119.266609 72.080719 280.865082 77.038162 1025.332764 79.054131 1808.216919 79.063797 70.298149 81.033905 140.495987 81.07 858.234558 83.013885 34.733307 90.04583 56.053688 91.054398 496.667755 91.063164 92.747353 93.069901 51.921223 95.051292 115.856247 95.085762 672.928406 98.096573 188.870468 102.045891 56.797924 103.053986 3239.243896 105.034065 112.26165 105.069824 9786.621094 105.078217 61.041912 105.084007 26.150085 105.675011 12.360738 105.947365 23.426701 107.049225 3331.549316 107.058319 40.517017 107.085007 344.781067 109.06469 1827.104248 109.101227 651.453491 109.112175 37.525944 114.128181 299.30661 115.054062 169.893646 117.07016 387.751343 119.048378 98.496284 120.057365 1159.63623 120.068932 45.415436 121.026649 63.702568 121.067703 174.334106 123.044846 518.069519 123.080284 386.420715 124.112755 110.483185 126.091049 155.016525 130.041031 30.336863 131.048492 622.44812 132.05809 231.915894 133.064194 1524.617676 133.075073 74.902451 135.043854 137.428986 135.080292 14604.866211 135.091354 90.723373 135.093277 19.172651 137.060074 444.454254 137.987762 14.738338 140.107391 240.120193 145.065704 235.548508 147.044174 55.531624 148.052124 920.521606 150.091568 67.593536 151.075668 122.782677 152.106903 1100.496216 152.117111 31.107183 155.059753 40.199497 161.060928 68.242882 161.067902 85.996452 163.032578 48.136829 163.075424 30132.410156 163.090424 250.035004 164.019028 52.79216 164.33551 17.900534 168.10141 840.151062 180.101791 1115.044189 194.154083 33.471119 222.149414 2959.303467 281.22171 1028.24646 293.224823 63.578239 307.23703 124.045952 308.242706 53.222622 401.243591 43.754044 443.290619 12099.816406 443.311279 231.595398 444.813904 26.718424 445.294495 45.769016 445.377197 21.511461 END IONS BEGIN IONS TITLE=CCMSLIB00016265254 PEPMASS=470.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bucladesine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)Nc1c2ncn(C3OC4COP(=O)(O)OC4C3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24) INCHIAUX=CJGYSWNGNKCJSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265254 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265254 SCANS=1318 39.023197 516.189392 41.039078 921.023438 43.017887 156.174957 43.054512 3082.778809 69.033432 3453.570312 69.039703 51.75663 71.012817 172.982346 71.049179 4437.912109 80.97287 221.964661 97.028572 18900.845703 97.040512 264.983246 98.9841 8989.244141 119.036438 103.23304 136.061768 11210.091797 137.059311 333.647949 148.99942 278.462128 158.984924 176.906845 167.010193 211.539627 167.069199 106.813492 176.994415 4087.004639 195.005478 3183.861572 206.103485 4219.038086 265.047272 6987.842773 END IONS BEGIN IONS TITLE=CCMSLIB00016265255 PEPMASS=492.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bucladesine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)Nc1c2ncn(C3OC4COP(=O)(O)OC4C3OC(=O)CCC)c2ncn1 INCHI=InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24) INCHIAUX=CJGYSWNGNKCJSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265255 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265255 SCANS=1319 97.028244 357.922607 120.964058 163.585403 207.105896 81.0597 216.991852 221.762848 228.08606 1372.015747 229.094238 126.116081 302.126404 100.941956 END IONS BEGIN IONS TITLE=CCMSLIB00016265256 PEPMASS=301.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1233855-46-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)n1cnc(-c2c[n+]([O-])ccc2)c1)C1CCCCC1 INCHI=InChI=1S/C16H20N4O2/c1-18(14-7-3-2-4-8-14)16(21)19-11-15(17-12-19)13-6-5-9-20(22)10-13/h5-6,9-12,14H,2-4,7-8H2,1H3 INCHIAUX=DOWVMJFBDGWVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265256 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265256 SCANS=1320 37.008221 95.119461 39.022701 178.124359 41.026169 75.347412 41.039127 292.877167 53.039082 128.744339 55.054478 10923.40625 55.061901 86.408478 55.702656 21.812649 55.965389 13.044902 58.029156 1462.365601 81.068741 209.748474 83.011536 19.955177 83.085579 7432.716309 91.040619 23.333462 92.047066 84.141235 118.05265 3035.951172 118.061691 31.554255 122.095901 81.098656 123.104034 284.865051 131.05928 126.518768 140.106827 495.307312 144.055771 1224.644043 144.079269 51.370155 145.063293 10409.330078 145.072922 119.750267 145.795349 18.512905 146.05986 118.788139 158.070358 325.528381 159.078949 1514.185669 162.065933 7459.120117 163.034454 12.094334 163.101929 24.766556 172.087723 341.838226 176.081436 277.81662 186.101578 16.287029 188.044968 490.978699 219.08786 65.926727 227.140732 534.683228 244.143875 895.601379 301.164795 1901.761597 END IONS BEGIN IONS TITLE=CCMSLIB00016265257 PEPMASS=385.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ibutilide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3 INCHIAUX=ALOBUEHUHMBRLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265257 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265257 SCANS=1321 41.039246 137.0802 43.05463 85.672958 44.049213 163.564163 54.033878 97.29026 55.05426 142.602493 56.049713 319.156281 57.070381 612.779846 58.064972 1150.509277 67.053902 59.185257 70.06546 1596.627441 70.073372 73.785988 72.080765 5111.514648 72.092018 72.590973 83.074425 105.475883 84.080505 1232.511353 86.096985 388.236877 91.054192 1136.412476 92.050163 179.158707 92.062103 173.909882 94.040436 89.714554 94.064987 139.990829 96.080612 118.260796 97.100342 89.603104 98.09671 2374.568848 100.11174 465.644562 103.053833 167.06958 106.065376 1128.510498 110.0942 58.584015 111.104172 190.089813 112.112312 2109.91333 114.128288 175.392044 115.053925 2146.847656 116.049736 205.901169 117.069771 20733.308594 117.082581 158.35878 117.819321 19.158237 118.065147 1181.22168 118.405518 20.248596 119.072708 3672.724365 120.044617 48.66058 122.059456 88.259399 124.11116 44.069557 126.127197 961.639771 127.054184 2622.325928 128.063049 461.076111 128.144165 133.276169 130.065262 1124.844482 133.08754 266.118073 135.101425 85.023666 140.144104 412.591614 142.06485 97.696495 142.158478 330.930603 143.072662 3388.211426 143.085709 62.550888 143.807373 32.104607 144.024536 41.39669 144.080719 30876.396484 144.093826 161.360825 144.174789 548.30957 144.212631 16.502878 144.865921 22.287737 145.063995 465.917297 145.076172 164.007172 145.282471 11.777485 146.075363 23.435991 146.095535 1348.279663 148.110992 197.66127 154.158997 6410.033691 154.176697 20.662079 155.060379 735.17865 155.070114 18.459106 155.169022 37.265377 156.174789 2565.583984 156.756363 14.884148 161.082932 57.034943 161.106277 51.787918 168.176636 205.659164 170.191132 52.304859 182.189804 1907.659912 184.042755 119.731972 189.14032 91.543282 191.152496 81.710808 198.059708 32.355942 203.153885 1951.626221 217.168945 119.787491 224.073792 2648.269775 231.185745 282.961945 259.221039 173.169098 269.132202 974.867859 273.233246 259.76886 283.145325 394.25354 288.255402 851.179443 289.265686 101.848663 367.242584 12293.129883 368.961517 15.620176 385.253448 303.619629 END IONS BEGIN IONS TITLE=CCMSLIB00016265258 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Phenacaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(N=C(C)Nc2ccc(OCC)cc2)cc1 INCHI=InChI=1S/C18H22N2O2/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2/h6-13H,4-5H2,1-3H3,(H,19,20) INCHIAUX=QXDAEKSDNVPFJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265258 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265258 SCANS=1322 37.007202 60.459568 39.022797 358.745392 39.022808 72.404602 39.030212 48.301334 41.03828 41.244965 51.023247 266.50528 55.01862 90.944572 63.023125 117.669655 64.031326 313.156738 65.017868 27.201773 65.038589 11987.036133 65.047302 89.926826 65.158043 19.437834 65.784248 24.405153 66.0466 64.000023 77.038506 7762.260254 77.044334 82.579468 77.049706 82.295319 79.054855 151.429337 91.054214 3849.246338 91.063942 37.278866 92.025162 518.254395 92.036613 93.078712 92.998314 53.022598 93.012466 37.679436 93.027229 58.981251 93.033432 7343.513672 93.047539 60.872314 93.070084 426.607422 93.486275 10.693711 94.050087 11.915828 94.180214 13.249317 102.047028 70.921669 103.054405 410.326172 105.033699 39.964634 105.043892 294.418304 105.056923 868.027344 107.049881 252.035263 108.04422 99.566193 110.05954 205.841705 111.044441 900.417786 119.036987 123.998833 120.04377 223.118683 121.03968 2921.401123 121.049942 45.619423 121.065315 1094.040649 121.080322 26.327389 121.76812 21.109283 133.052917 803.703125 133.930054 19.060272 134.060028 21283.417969 134.067795 113.00972 134.0737 99.609894 134.083725 78.628563 135.074707 64.33741 135.225876 12.828496 135.373474 23.990778 138.090988 199.129776 139.075943 228.411102 146.060043 67.253395 147.065125 20.557796 149.07106 438.864105 149.634247 40.132294 162.033401 11.557031 162.090973 30681.294922 162.098862 35.079414 162.106979 140.532349 162.669388 14.933442 163.073486 16.969528 163.650192 13.409507 173.08197 37.278996 226.109238 52.476673 242.10051 32.477325 242.106979 210.78035 243.105118 25.833403 255.113266 533.264893 270.135681 362.483795 270.144897 38.477818 271.143799 1126.647217 299.175446 5827.777832 299.194397 14.18339 END IONS BEGIN IONS TITLE=CCMSLIB00016265259 PEPMASS=396.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apadoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1 INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27) INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265259 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265259 SCANS=1323 21.843616 18.625671 41.040203 123.348801 42.034248 741.09436 43.054089 84.796265 54.03508 98.209427 55.054443 2443.289062 55.062241 12.162777 56.050117 166.613983 58.065228 791.024231 58.453587 30.852247 68.050232 200.851044 69.057785 340.469086 70.065277 6981.787109 70.072868 108.292633 71.072517 525.431458 83.085243 125.942581 84.081276 390.868713 95.07122 28.938395 96.080566 362.082642 97.088737 2470.767822 97.094986 84.062401 97.102455 23.144711 103.328667 23.129601 108.081421 49.766224 110.096581 2481.304688 112.019897 13.692638 112.103409 31.775286 112.112053 64929.972656 112.12001 17.918636 112.125221 639.898071 112.418152 26.647472 112.425224 13.73395 112.585945 14.94339 112.755836 14.653378 112.77478 19.801037 112.787514 22.157576 112.962738 16.203224 112.976974 31.755655 113.038177 58.718525 113.083656 25.174685 113.108475 44.314819 113.136452 62.640633 113.17556 13.27451 113.30027 22.920799 199.037354 59.76004 226.031448 164.243546 240.086868 39.75071 241.085312 17.09256 242.077759 36.986675 283.089447 585.708679 325.135925 193.26767 325.143219 154.912567 326.141663 26.790081 END IONS BEGIN IONS TITLE=CCMSLIB00016265260 PEPMASS=332.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Batebulast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(OC(=O)C2CCC(CN=C(N)N)CC2)cc1 INCHI=InChI=1S/C19H29N3O2/c1-19(2,3)15-8-10-16(11-9-15)24-17(23)14-6-4-13(5-7-14)12-22-18(20)21/h8-11,13-14H,4-7,12H2,1-3H3,(H4,20,21,22) INCHIAUX=HXLJIJAWKVNQNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265260 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265260 SCANS=1324 39.023594 121.577499 41.038654 198.707993 43.02953 2114.246094 53.038822 306.744141 55.054504 2982.087402 55.060436 103.937424 57.069992 1271.930054 57.076561 96.443611 60.055763 4562.5 60.064507 23.878958 60.610592 17.622847 60.761688 11.89414 65.038696 380.565033 67.018532 52.74765 67.054329 10909.984375 67.06163 82.263214 68.062103 84.102303 69.070335 55.882015 72.056114 285.440399 77.039726 413.281586 79.054314 291.144379 79.061577 47.617771 80.061676 394.009674 91.054123 1113.463257 91.063972 73.433708 93.070015 2871.651611 95.049309 166.387314 95.07238 28.761465 95.085358 25946.865234 95.097046 106.112823 95.644882 40.613525 95.725014 15.827095 98.07103 60.194847 103.054649 54.256546 105.070442 385.98941 107.047577 37.254059 110.096001 127.384567 112.086807 284.879242 112.111946 198.323471 117.070213 104.944138 118.075554 27.688519 123.080971 437.785858 126.102409 82.576698 137.107346 454.884064 151.111389 47.590595 154.133972 1783.14502 155.142273 154.005539 165.101944 232.706543 182.12883 1428.159912 199.112228 68.488441 217.122879 185.811493 273.186432 101.368057 274.187225 58.777699 332.219482 25.352636 332.233765 12644.461914 332.254395 106.338074 332.267151 34.437546 333.249634 49.912991 333.276001 31.062105 333.528076 16.972067 334.248169 30.272093 334.44458 51.897488 END IONS BEGIN IONS TITLE=CCMSLIB00016265262 PEPMASS=364.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=142326-59-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2 INCHI=InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25) INCHIAUX=FLVRDMUHUXVRET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265262 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265262 SCANS=1326 51.022381 109.1819 77.038635 1260.530518 90.047386 156.892914 99.000526 239.999527 105.031113 100.1819 115.053627 143.888 120.049828 144.716858 126.010818 1308.574219 128.062668 136.245972 138.009613 308.042084 152.058792 124.978493 154.00563 6751.537598 155.085449 370.817139 156.003464 623.98877 165.070328 396.2836 166.005173 1085.298706 167.070587 95.363335 168.00293 95.043022 170.073486 115.486557 179.070786 113.989243 179.985321 121.657707 181.064987 988.409058 183.081787 420.112915 190.064499 814.082703 197.060669 241.625443 207.068146 282.556 212.026947 117.465515 224.023804 191.567215 240.021133 101.577507 242.037964 200.973114 252.019318 606.14093 253.029404 3315.23999 255.024124 187.748184 258.032837 145.898758 268.013306 174.844986 270.031647 3882.826416 271.406647 39.14426 271.562988 48.957447 272.025848 230.0 283.100006 177.090958 285.114807 123.786301 304.055817 114.823471 308.090607 93.754036 311.096069 464.24411 318.07016 329.117828 336.081696 122.684593 346.062103 2234.44043 363.896515 73.149635 364.074127 23654.013672 364.096436 137.043015 END IONS BEGIN IONS TITLE=CCMSLIB00016265263 PEPMASS=421.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FILOREXANT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)N2CC(COc3ncc(F)cc3)CCC2C)c(-c2ncccn2)cc1 INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3 INCHIAUX=NPFDWHQSDBWQLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265263 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265263 SCANS=1327 22.999598 145.0 45.611134 60.0 52.142948 86.0 65.837677 83.0 79.061234 11.0 89.03965 102.0 91.056137 114.0 111.412323 84.0 112.680801 124.0 115.056671 151.0 116.051697 81.0 116.816017 86.0 121.030937 105.0 126.934471 68.0 140.050293 91.0 140.43158 144.0 142.066193 1289.0 143.060379 1659.707397 143.065353 268.292572 143.858231 99.0 146.013748 36.0 147.305206 136.0 148.9702 102.0 152.784103 105.0 161.069321 96.0 161.07341 187.0 164.561401 92.0 168.070068 357.0 169.075775 6728.0 169.109497 79.0 169.51619 49.0 169.935654 12.0 170.068756 136.0 170.593506 44.0 170.659149 25.0 170.683777 106.0 171.834778 54.0 171.869766 18.0 192.026215 117.0 196.892654 11.0 196.916901 27.0 196.963181 42.0 196.969788 40.0 196.989639 55.0 197.013885 138.0 197.032074 155.0 197.057968 84.0 197.070923 90968.0 197.08107 241.859039 197.088165 666.14093 197.271896 22.0 197.368973 11.0 197.413101 13.0 197.429031 39.0 197.475098 63.0 197.483719 61.0 197.490341 33.0 197.560974 22.0 197.662537 34.0 197.677994 11.0 197.788422 12.0 197.837021 36.0 197.843643 23.0 197.863525 26.0 197.87236 47.0 197.88562 11.0 197.949692 36.0 197.980637 22.0 198.024841 42.0 198.040314 15.0 198.057983 11.0 198.164093 29.0 198.217163 15.0 198.250336 53.0 198.272446 22.0 198.287201 58.0 198.311966 53.0 198.325531 22.0 198.354279 20.0 198.376404 11.0 198.433929 74.0 198.495132 90.0 198.562271 51.0 198.579971 11.0 198.66629 21.0 198.734924 42.0 198.916534 23.0 199.053894 13.0 199.362015 48.0 199.472916 33.0 199.919022 13.0 200.358963 51.0 331.132538 13.0 579.868164 11.0 607.697449 11.0 968.169922 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265264 PEPMASS=533.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Onvansertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1 INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31) INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265264 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265264 SCANS=1328 42.03611 675.220093 44.052395 90.988556 56.051186 653.753174 58.066761 1398.305176 58.078339 41.591473 70.04377 60.319038 70.066063 6942.158203 72.082558 126.905716 82.067017 271.310242 85.089447 60.388298 96.07933 16.463789 97.07666 831.497864 98.08461 374.140869 132.043121 38.814663 171.092606 76.257591 301.114716 70.105293 301.123566 65.68351 306.246918 13.407351 369.140198 39.227837 371.182892 58.512432 373.139984 316.015411 387.154205 243.366714 402.206177 138.284821 412.190979 266.362091 415.174011 749.822998 429.193176 31.148109 430.198425 1378.302856 431.206116 1430.606079 442.127808 29.792057 443.141663 221.833511 447.222839 119.616783 451.216949 34.798466 459.141663 150.959335 460.204865 61.730129 461.215546 60.310715 471.191162 52.244919 472.170685 295.419006 473.155304 867.53186 485.145294 68.016541 486.187317 521.698059 488.163483 28.649557 488.204926 162.059647 498.189331 581.88269 501.171722 1473.22583 516.196106 17718.382812 516.213867 66.306053 516.225403 188.281662 516.278076 39.174019 517.383423 25.457558 517.617188 43.832088 517.877197 22.749308 518.611938 21.114832 533.223694 6470.02832 END IONS BEGIN IONS TITLE=CCMSLIB00016265265 PEPMASS=321.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Befuraline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C20H20N2O2/c23-20(19-14-17-8-4-5-9-18(17)24-19)22-12-10-21(11-13-22)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2 INCHIAUX=SRIJFPBZWUFLFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265265 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265265 SCANS=1329 42.035622 149.297379 44.051624 139.655243 56.050991 135.215485 65.039536 4063.306641 70.029778 188.407516 70.066612 1301.938354 71.426323 13.749802 83.060829 634.140198 84.068977 1429.627686 89.039398 2060.376465 91.028778 50.170475 91.043762 44.654175 91.054939 104571.125 91.060562 41.743916 91.066208 1904.875366 91.161812 31.00441 91.331734 274.149139 91.337685 237.114883 91.657364 15.298054 91.727661 32.214237 91.935448 40.098629 92.022079 102.596497 92.083733 41.615738 92.12709 35.252308 92.194176 19.675388 92.50396 17.051582 92.751083 18.858784 113.071121 1779.436401 113.883354 16.850664 145.028473 5306.34668 145.051392 74.6315 188.069824 468.072571 214.086029 811.624756 229.098495 477.37265 235.074661 270.391235 278.119934 177.626526 END IONS BEGIN IONS TITLE=CCMSLIB00016265266 PEPMASS=522.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL11198988 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1 INCHI=InChI=1S/C26H39N3O8/c1-7-36-26(32)23-22(37-23)24(30)27-18(14-16(2)3)25(31)29-12-10-28(11-13-29)15-17-8-9-19(33-4)21(35-6)20(17)34-5/h8-9,16,18,22-23H,7,10-15H2,1-6H3,(H,27,30) INCHIAUX=UCQXHOZNZSIQIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265266 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265266 SCANS=1330 77.039314 135.409668 91.055435 519.968811 93.069931 92.318024 135.042709 134.85466 136.051819 972.939331 165.054565 80.442749 166.062195 3166.113525 181.085709 3580.240479 181.095093 45.612606 END IONS BEGIN IONS TITLE=CCMSLIB00016265267 PEPMASS=386.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bifeprunox [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)c2o1 INCHI=InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28) INCHIAUX=CYGODHVAJQTCBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265267 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265267 SCANS=1331 28.594606 18.279631 44.318447 12.740268 56.051128 622.113037 83.060097 63.696236 108.045387 74.009209 115.056053 54.094433 128.063431 271.536987 133.038788 102.365997 141.070541 213.226212 148.03923 37.142113 150.681122 22.641144 151.054108 246.193817 152.061707 3428.895996 152.076508 129.266632 161.033386 249.665436 163.050629 311.524658 165.069794 2628.67334 166.067474 30.291216 166.090591 21.094645 167.085388 22189.878906 167.096817 44.940487 167.102676 85.175087 167.175781 16.313017 167.803543 21.6817 167.913086 16.039141 168.105362 22.417952 168.271393 14.575883 170.081177 17.492376 173.03508 51.666203 177.065765 2178.451172 189.06601 585.118469 218.093033 1925.369873 218.102371 54.156788 317.124542 13.576379 343.146301 41.206032 343.152527 45.998875 384.229065 13.339079 386.172974 14.113398 386.187195 207.032959 388.322174 10.967356 END IONS BEGIN IONS TITLE=CCMSLIB00016265268 PEPMASS=545.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-194449 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1 INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3 INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265268 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265268 SCANS=1332 123.078819 39.561489 152.063065 32.286583 153.071625 20.253599 181.065918 75.584694 182.068253 33.458431 183.058441 38.405506 184.063553 28.137056 195.059967 16.242077 195.099899 24.290361 199.075607 89.441139 231.060242 64.612038 231.065262 43.59454 232.063629 28.879683 249.071655 995.501587 249.086929 31.887217 250.070709 33.592724 281.13504 13.077898 298.890137 14.07423 299.04895 24.570118 299.069031 19382.601562 299.082214 23.422581 299.088898 96.37619 299.106842 12.450642 299.793915 11.909557 300.092133 108.666496 300.104004 26.881832 300.381958 11.180468 300.885406 18.011599 301.069122 45.347736 301.863556 17.587217 END IONS BEGIN IONS TITLE=CCMSLIB00016265269 PEPMASS=505.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3265234 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1 INCHI=InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26) INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265269 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265269 SCANS=1333 28.317961 11.0 72.743736 11.0 105.046623 113.0 108.0457 108.0 122.06221 87.0 123.053276 88.0 126.054054 120.0 129.558929 99.0 132.062973 43.0 137.071548 541.011292 137.095123 105.0 144.489212 40.0 147.053513 191.0 148.955994 81.0 149.071808 195.0 150.834656 25.0 163.085953 337.0 163.090347 176.0 183.092514 212.0 183.099548 79.0 185.380615 11.0 205.090012 83.0 213.478256 11.0 244.979599 83.0 244.985657 150.0 246.979172 65.0 303.992065 94.0 335.897034 191.0 337.887909 85.0 337.900574 155.0 375.036499 118.0 419.271027 11.0 485.963318 61.0 485.980774 415.0 487.981812 169.0 505.984436 359.1474 507.983093 218.723679 508.020508 51.0 973.9729 11.0 1046.464111 21.0 1200.840698 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265270 PEPMASS=349.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EFINACONAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1 INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3 INCHIAUX=NFEZZTICAUWDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265270 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265270 SCANS=1334 25.563898 11.0 30.549723 11.0 34.895206 11.0 36.691471 11.0 37.556454 11.0 41.861691 11.0 43.019814 107.0 44.051868 99.0 46.067379 13.0 55.031456 124.0 55.05476 52.0 64.847717 11.0 67.056702 120.0 70.040741 85.0 85.064087 108.0 85.984932 11.0 89.015625 103.0 89.025993 24.0 96.080872 142.0 98.067726 91.0 98.55983 11.0 104.131088 20.0 109.089767 105.0 124.112343 166.0 127.035004 180.0 139.077286 46.0 139.140259 11.0 145.044785 135.0 149.692978 11.0 153.047455 16.0 154.769897 20.0 159.923538 11.0 165.042511 121.0 204.52359 11.0 211.344879 11.0 212.08696 195.0 212.091614 156.0 232.901779 11.0 234.524902 11.0 262.140503 164.0 280.153625 82.0 281.812225 14.0 335.875793 11.0 349.185303 48.0 350.533722 26.0 382.120026 12.0 390.963593 11.0 415.26712 11.0 426.103577 20.0 427.271515 11.0 430.563293 11.0 471.977356 11.0 562.578674 11.0 589.109924 11.0 620.251343 11.0 658.93457 11.0 790.901489 11.0 793.890198 11.0 826.16217 33.0 928.615417 11.0 947.452209 11.0 995.837585 11.0 1027.609009 20.0 1123.43042 11.0 1127.181641 11.0 1148.308594 11.0 1212.559814 11.0 1235.881714 11.0 1245.418945 11.0 1285.330688 11.0 1298.812134 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265271 PEPMASS=429.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TOZADENANT [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2nc(NC(=O)N3CCC(C)(O)CC3)sc2c(N2CCOCC2)cc1 INCHI=InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) INCHIAUX=XNBRWUQWSKXMPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265271 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265271 SCANS=1335 299.030609 223.485001 314.05896 708.796509 414.135132 175.332504 END IONS BEGIN IONS TITLE=CCMSLIB00016265272 PEPMASS=407.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TOZADENANT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2nc(NC(=O)N3CCC(C)(O)CC3)sc2c(N2CCOCC2)cc1 INCHI=InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) INCHIAUX=XNBRWUQWSKXMPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265272 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265272 SCANS=1336 39.025723 61.080601 41.028442 34.602146 41.040909 81.520485 42.036194 394.404419 43.056705 83.769958 55.055923 29.846355 55.942249 20.389576 56.051056 3955.952881 56.05621 67.986107 67.055206 95.346123 69.05864 120.813492 69.071075 951.353149 69.075089 66.541664 71.051254 39.140945 71.086647 79.257301 74.024551 1760.720459 74.031578 55.046089 77.043816 23.234175 79.055649 146.994751 79.063927 38.334751 81.070679 1252.039795 82.066055 425.280945 95.049126 93.926834 96.081352 129.257996 98.096931 6443.553223 98.107224 55.606789 98.663513 15.432778 98.932365 18.133083 100.040359 38.457096 116.107376 609.527832 142.086121 1835.917603 142.100204 29.511564 178.031906 91.184753 180.034576 43.665657 191.015244 30.107737 193.027939 17.889482 193.032349 78.306564 215.016083 98.719856 217.011337 34.790897 217.031891 80.687889 218.000092 35.56086 219.00972 693.419495 220.007278 19.417303 220.05545 19.257093 231.009888 139.005737 233.024292 56.374767 234.032669 57.30566 238.077225 10.488679 246.033127 377.430267 248.048752 264.78476 250.041855 18.277292 251.074356 84.062561 251.087799 29.259623 261.058319 98.75193 263.03418 17.634291 266.094543 442.63382 266.104309 78.471062 274.063934 128.453171 276.043884 99.362953 277.043854 13.73678 277.051666 1394.045898 278.045013 14.511931 278.096771 184.836121 291.067261 344.320892 292.074951 13745.907227 292.092957 61.913361 292.098206 34.627911 293.184509 28.729834 293.355438 11.180559 294.071259 354.959015 362.139496 13.222218 389.167664 40.984375 390.17395 29.374846 391.147491 33.522598 392.140442 20.577112 406.169006 12.699738 407.175018 502.34024 409.170197 32.914062 409.177094 70.32901 END IONS BEGIN IONS TITLE=CCMSLIB00016265273 PEPMASS=288.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYPROHEPTADINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1 INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265273 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265273 SCANS=1337 25.348675 11.430024 39.026993 51.530552 41.040688 135.64415 42.036163 540.588928 44.051571 887.657471 53.040993 41.13699 54.035057 48.618267 55.0439 151.770935 55.056046 79.814262 58.066658 1010.387756 58.072266 23.422529 65.040115 241.057266 67.042427 147.028015 67.055168 1200.553589 68.050911 379.56192 69.059296 44.554573 70.066277 1113.381348 77.03923 154.126083 79.054413 174.551178 81.058052 456.16272 82.06562 2338.969238 82.07193 38.660812 84.080933 75.438248 91.05455 1429.02124 91.062119 72.712982 94.065536 813.382629 94.070992 34.244812 96.0811 6372.15332 96.09066 52.646992 97.088264 1140.304443 103.055115 60.648842 105.072037 38.376923 108.081314 90.195137 110.09671 538.970154 115.054504 955.674194 117.069717 865.46991 127.052925 63.198627 128.061951 563.41803 129.069809 574.085022 129.083466 45.901165 139.055771 17.214203 141.069672 606.224792 152.061661 258.641937 153.069534 552.728821 153.083664 26.021538 154.078247 124.333809 165.0681 282.905701 167.086166 281.838226 171.104782 15.48721 172.111893 74.552513 178.078171 475.515991 179.084198 524.699158 182.100754 54.778938 184.113922 49.162621 189.070709 96.315529 190.076614 252.98848 191.085449 4886.810059 191.099182 55.557411 193.103912 69.623817 196.112289 767.396118 197.113052 14.034659 202.077957 697.966736 203.079147 32.50425 204.096375 26.370346 205.095825 42.9561 205.101074 442.095306 215.085449 951.677002 216.083206 27.835745 216.103195 26.709717 217.092697 13.37935 217.109573 47.235111 227.085709 41.331852 228.093872 60.593655 228.101273 57.073967 229.099945 233.319 230.108658 344.175598 241.104263 75.6455 243.119598 43.077362 245.132141 313.965332 257.133636 98.035057 283.414673 25.889662 288.165497 72.375168 288.175415 2555.111084 288.192719 61.874046 443.4729 46.789379 END IONS BEGIN IONS TITLE=CCMSLIB00016265274 PEPMASS=400.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mericitabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25) INCHIAUX=MLESJYFEMSJZLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265274 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265274 SCANS=1338 38.019833 39.029366 39.026009 235.582718 39.032124 19.875784 41.041157 976.359253 41.046043 75.679504 42.967548 12.805867 43.019096 57.463112 43.056698 3296.636963 43.06506 45.687847 55.056816 109.893379 65.039047 90.710327 71.05011 520.785156 83.049507 1139.598267 83.05722 50.623928 85.045616 253.711746 89.062912 28.219357 95.024208 103.305176 111.043793 95.489876 112.05114 456.930328 112.06266 46.244576 113.039757 1165.858887 122.070198 18.460218 173.099182 15.858439 219.102188 306.197296 289.144653 744.052063 END IONS BEGIN IONS TITLE=CCMSLIB00016265275 PEPMASS=384.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGP-53153 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C#N)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C INCHI=InChI=1S/C23H33N3O2/c1-21(2,13-24)26-20(28)17-7-6-15-14-5-8-18-23(4,12-10-19(27)25-18)16(14)9-11-22(15,17)3/h10,12,14-18H,5-9,11H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=OESNKOKTKJVMIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265275 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265275 SCANS=1339 39.02618 49.194317 41.040424 24.847549 55.055645 137.253113 58.066624 533.535828 67.055435 397.047485 68.050743 243.35112 69.034485 695.872925 69.071823 83.949707 77.039833 61.417713 79.054794 240.526062 79.058884 32.864132 81.070419 517.338379 81.082909 10.369335 84.045395 133.619019 86.060677 43.65176 91.054626 225.192734 93.069893 451.298279 95.086845 940.335999 96.0448 196.163208 98.059082 124.102348 105.070686 226.760925 107.085487 288.816986 109.064095 55.348404 109.101692 68.648003 113.955788 17.781837 118.075294 27.964027 119.084885 273.204315 120.078323 21.063179 121.065689 62.197212 121.101067 26.319548 122.103851 44.531498 124.075493 110.550209 131.086273 162.240814 133.100311 123.533241 135.116241 46.617126 138.090927 36.364811 143.086151 38.129646 145.099991 155.81456 145.106918 33.002655 147.117416 138.549316 157.101196 40.532722 167.086227 38.498074 169.103714 50.846607 173.133514 146.662704 175.149231 177.451447 185.132645 42.386864 187.148743 38.889404 195.117462 33.055645 197.133194 16.870628 201.162888 52.991215 215.144135 19.000875 237.165375 47.710159 254.181503 14.25322 272.19989 116.55294 283.168152 88.649582 289.229736 71.257469 316.238098 1536.541016 339.244293 34.764946 357.252808 782.015442 369.234802 46.971741 384.264893 4115.60498 384.281677 99.083794 384.309113 22.334076 385.289154 52.844345 END IONS BEGIN IONS TITLE=CCMSLIB00016265276 PEPMASS=566.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RO4987655 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)c(CN2OCCCC2=O)c1 INCHI=InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30) INCHIAUX=FIMYFEGKMOCQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265276 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265276 SCANS=1340 43.019882 180.261108 87.043434 95.107079 141.038467 64.249657 233.045456 97.219536 248.054993 61.79512 249.038483 341.71521 261.040009 3622.378906 262.186279 24.192318 274.047974 40.696968 276.051025 1210.688232 276.067657 47.482948 288.049927 64.449287 387.946442 394.804504 402.954437 2510.484619 403.946594 60.52552 464.990631 2536.225586 END IONS BEGIN IONS TITLE=CCMSLIB00016265277 PEPMASS=447.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HYDROCORTISONE VALERATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3 INCHIAUX=FZCHYNWYXKICIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265277 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265277 SCANS=1341 41.040649 285.353424 55.020245 188.985001 55.055794 248.532898 57.071209 2013.065796 67.055275 435.503052 71.049858 73.121948 77.039795 570.65564 79.055061 369.891418 81.0709 809.759949 82.171768 10.319925 83.048943 335.638214 85.06572 360.169708 91.055214 786.617554 93.07048 1062.063477 95.049622 118.935913 95.087013 540.708557 95.098129 19.146341 97.064987 1523.729614 97.069473 45.002033 103.077156 205.926254 105.069984 1887.562988 107.087051 664.851685 109.065529 402.837616 111.080963 87.458702 115.055779 133.896194 117.070343 675.576904 119.085274 1412.059937 119.094193 26.993444 121.064713 7296.015137 121.075516 56.580338 121.101357 336.22818 123.08075 1702.119141 128.061783 299.453094 129.071747 585.110657 131.085495 943.879578 133.101257 422.479065 135.0811 354.644135 135.117462 288.943573 137.097717 229.813446 141.068802 721.76239 143.08609 1382.363403 145.065079 230.74054 145.100983 1250.399658 145.110245 104.130821 147.080658 411.97821 147.116547 1778.729492 149.095963 66.573112 154.07785 123.035744 155.084961 441.902222 157.101624 1103.887085 158.07338 187.786331 159.080139 414.805969 159.117065 325.074341 161.097275 249.788376 161.130692 288.000671 163.11142 477.669495 165.068741 109.220276 167.085602 362.390503 169.102066 639.852478 171.080093 118.439552 171.116013 353.395599 173.096527 596.436707 173.132263 387.997101 179.081772 58.377029 180.087326 120.760231 181.100388 190.659348 183.116348 324.375275 185.13356 292.115326 187.11113 430.229797 189.124435 183.008865 193.100296 132.772369 195.115982 271.961182 197.132767 156.469742 207.116135 48.012981 209.131714 234.189865 210.101685 65.365952 211.148773 164.975449 213.128769 114.04052 215.14357 83.606354 219.121201 88.813248 221.13295 325.00412 223.1129 139.588211 223.147949 252.902313 225.127731 364.996094 225.161346 166.900787 225.169632 80.876038 231.129745 83.067932 231.139587 138.844635 233.131317 104.108574 236.151566 81.783539 237.128204 148.703094 239.145981 111.089844 239.179398 89.672256 241.196579 67.600853 242.171356 33.923691 247.148621 72.500153 249.163239 147.058838 250.169968 228.618698 251.14534 293.792755 251.157501 81.065895 254.158981 69.742256 254.165588 121.91185 263.179321 193.171371 267.173035 750.135437 268.182709 1037.340332 269.202393 93.259659 273.164734 153.593842 279.175934 284.949677 281.190002 212.635559 282.158661 82.57222 287.199951 375.226715 291.177704 222.967575 294.162292 106.703346 297.187134 590.333984 309.185516 586.897766 327.194427 484.746002 346.209839 81.264603 END IONS BEGIN IONS TITLE=CCMSLIB00016265278 PEPMASS=511.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=A-85783 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2 INCHI=InChI=1S/C29H23FN4O2S/c1-32(2)29(36)34-16-24(22-10-7-19(14-25(22)34)18-5-8-21(30)9-6-18)27(35)23-11-13-33-26(23)17-37-28(33)20-4-3-12-31-15-20/h3-16,28H,17H2,1-2H3 INCHIAUX=YGUVFPOGHIKVPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265278 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265278 SCANS=1342 44.051453 84.606583 56.01445 156.707214 72.045135 24934.597656 72.056068 189.177902 73.042755 97.833992 78.034767 297.37915 106.028969 6630.080566 124.021172 978.510254 229.043243 3032.810791 299.099274 74.231377 309.100006 222.962509 309.107056 333.301849 315.092926 2304.353516 331.118896 138.171158 343.085388 1077.553345 388.144897 423.031738 511.161285 613.658142 END IONS BEGIN IONS TITLE=CCMSLIB00016265279 PEPMASS=306.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atropine oxide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 INCHIAUX=HGWPFSBHDACWNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265279 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265279 SCANS=1343 42.034206 1723.259399 51.023308 385.09021 55.054325 330.346497 56.049946 984.551697 65.03904 1129.244019 67.042099 1225.682861 67.054306 12693.200195 67.062714 220.534424 77.038719 8958.12207 79.054367 2219.134521 80.049461 529.489197 81.057381 1239.56897 82.018814 146.695694 82.064987 26593.150391 83.049126 89.573669 83.063034 367.499664 84.043999 1071.815918 91.054237 9785.389648 92.945549 93.849602 93.070015 24001.962891 93.098946 14.975119 93.841202 121.277863 94.065178 15110.053711 94.082031 49.702553 94.960281 38.577785 95.085518 3699.904785 96.080772 5972.388184 98.058617 235.143753 99.067398 474.310211 100.686661 36.823124 103.054741 10857.908203 105.044975 510.14798 107.074219 869.041199 108.08033 2955.430664 112.076385 153.662033 121.064583 3237.462158 122.096786 2708.712158 124.013077 73.195206 124.053619 83.673653 124.112144 78003.328125 124.227173 46.473759 140.107132 28380.345703 140.120087 75.435173 158.117096 429.407776 162.24408 10.06217 272.165039 528.812866 288.157745 533.49939 289.166565 1913.163452 306.170227 22302.814453 306.186737 54.245945 307.183899 376.20282 END IONS BEGIN IONS TITLE=CCMSLIB00016265280 PEPMASS=442.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vilazodone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1 INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32) INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265280 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265280 SCANS=1344 42.034252 173.584595 44.015606 32.713356 44.050285 440.313538 53.041473 41.166363 56.049984 153.768478 58.065578 196.484634 70.065048 1599.700195 77.037834 83.74279 80.049156 26.169144 82.066368 100.281067 83.060921 59.599796 84.081657 299.927979 91.054314 219.207016 97.075737 256.326752 98.096649 807.001892 103.05365 249.820938 105.033157 42.777351 111.09053 211.101471 115.054596 325.033264 116.049652 287.002319 117.056938 803.046692 117.069374 111.603317 120.081299 603.328674 124.504433 28.376396 125.106247 203.041245 128.048569 39.950737 130.065659 1563.974365 131.049103 306.529877 131.060287 438.812653 132.080673 1530.875854 142.064377 245.711746 143.06102 315.964966 144.044449 257.25061 145.077225 135.39238 146.057022 75.096619 147.091507 1224.53772 148.0755 97.702888 154.065903 105.647842 155.060257 18618.015625 155.074738 32.972019 155.088287 24.91201 156.079071 106.408722 157.076416 424.494324 158.061295 236.079178 158.085922 47.943897 160.074844 1151.216064 168.068634 119.549187 168.083176 205.692642 169.076462 985.359009 171.070602 42.808117 172.074738 164.999496 173.105408 65.077682 174.054703 38.096424 175.087021 448.863525 176.05603 119.076187 186.089005 103.818459 187.050552 285.720032 187.101471 73.474998 188.042664 76.028824 189.065826 298.190857 195.093048 743.008362 197.107391 9715.010742 197.12027 148.78833 198.100845 84.766762 198.196274 31.607111 200.094025 546.506104 203.081909 4389.040039 203.118179 276.596558 209.106277 59.129189 215.081909 316.790649 215.118729 49.052872 217.095749 83.29998 221.108475 90.712135 229.098663 438.769714 231.115921 84.043381 238.13121 84.721207 240.149002 2533.090576 241.709473 22.88689 242.09523 70.600624 243.087753 37.162418 243.100067 1572.245605 245.117157 351.770111 246.123062 2943.322266 246.137848 77.667831 252.150589 134.27626 254.166885 38.427673 258.123016 70.758141 271.088715 125.474236 279.161713 186.489502 300.166626 74.046989 309.141907 14.75232 314.124268 95.978783 326.127686 84.649567 340.143738 66.813339 341.158325 92.275246 342.157501 97.207855 354.162415 220.751114 355.151794 256.830383 355.172394 73.035049 368.176178 61.812122 369.171783 93.501625 369.206299 298.655182 380.1763 44.362736 395.188629 41.27573 397.201691 8051.26416 425.19696 7151.684082 425.220581 31.012135 425.284302 40.829155 440.19928 121.196884 440.2099 101.804466 442.224091 9794.819336 442.243866 164.770706 443.208038 384.228638 END IONS BEGIN IONS TITLE=CCMSLIB00016265281 PEPMASS=418.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pexidartinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1 INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29) INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265281 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265281 SCANS=1345 67.041801 562.229919 78.032761 118.517281 80.048912 218.125351 83.027657 58.851818 91.04052 158.160339 94.052391 4200.626465 94.063614 36.123116 106.052628 85.568985 107.060478 2566.168701 107.06662 233.667389 110.039848 2424.101807 113.019508 218.934921 133.02655 360.341949 138.034714 39.133259 139.013794 77.468536 140.030151 1268.418091 141.024826 56.375656 141.088715 53.855045 148.030518 240.140579 155.061661 35.236839 160.036896 6815.93457 164.012756 188.454559 165.021164 8857.686523 180.031296 71.62365 206.071808 161.577438 223.0979 376.291138 241.043015 162.190979 242.048111 194.016022 243.0345 38.191746 254.090637 1314.965576 255.1017 43.135693 257.058777 5153.84375 257.073395 79.76931 258.052704 123.43438 258.066772 12388.299805 258.0867 74.101105 259.058746 655.051758 266.088715 304.115448 378.093445 29.995501 418.103851 8849.456055 418.126099 208.151062 418.16275 43.641582 END IONS BEGIN IONS TITLE=CCMSLIB00016265282 PEPMASS=531.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163018 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1 INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35) INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265282 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265282 SCANS=1346 41.038795 123.345337 55.054543 92.007774 56.04932 987.38269 58.065491 1635.192261 58.074699 20.017223 65.038422 133.828903 67.054756 226.542435 68.048843 152.908829 70.064857 1118.434082 72.080582 583.71051 72.084915 22.299847 81.070122 54.319275 82.0653 260.381226 84.080605 305.338837 91.054008 11181.075195 91.062187 149.864288 91.481621 37.669128 91.820564 22.410925 95.084724 154.538757 96.08004 137.72081 106.064682 164.43364 110.09613 834.761047 116.049263 238.500381 118.065247 155.564774 124.112259 806.268616 127.12352 235.839523 132.080109 80.195213 133.089783 202.035294 141.14064 116.156746 146.09726 348.093842 183.10585 52.889565 199.086838 46.264565 213.102188 966.444092 215.151779 103.629822 224.143784 1313.162109 224.157028 67.962578 227.119339 561.293884 229.121216 69.700073 244.143448 142.211487 270.160004 14024.307617 270.17804 68.198418 284.175629 4945.734863 284.19632 43.881454 334.190033 66.894089 375.220551 69.553116 531.241089 398.219635 532.271545 26.061735 END IONS BEGIN IONS TITLE=CCMSLIB00016265283 PEPMASS=400.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bisacodyl [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265283 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265283 SCANS=1347 38.96431 150.427765 43.018333 56.69537 95.047272 95.468613 95.084023 40.475388 137.059402 47.66288 END IONS BEGIN IONS TITLE=CCMSLIB00016265284 PEPMASS=384.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bisacodyl [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265284 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265284 SCANS=1348 20.561279 10.07369 105.06974 48.407742 107.085365 55.225025 END IONS BEGIN IONS TITLE=CCMSLIB00016265285 PEPMASS=362.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bisacodyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1 INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3 INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265285 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265285 SCANS=1349 23.442585 36.910217 43.01812 389.483032 78.034225 133.477692 92.049507 63.148529 95.047638 37.804726 115.055244 66.490601 129.068893 174.47464 139.056229 48.370361 141.057007 57.016884 150.97821 10.189363 154.061707 123.736641 155.072861 105.757591 156.080963 696.623352 157.080399 33.227264 166.065582 635.539001 167.072891 6272.770996 167.086319 25.926588 183.067841 4009.393799 183.084885 58.271172 183.924911 19.204845 184.044098 18.780092 184.075851 60602.671875 184.091858 238.89032 184.25296 62.651405 184.295853 26.132488 184.722321 25.86928 184.875397 22.218302 184.915451 11.816771 184.962112 23.937944 185.021927 11.394894 185.065353 74.160896 185.091263 225.624649 185.157196 33.103149 185.336792 26.556499 185.385284 22.017845 185.544418 21.986675 185.559753 21.956915 185.600128 14.027342 185.793289 17.567352 185.805939 22.953144 199.075439 119.481445 226.086746 1313.066528 226.099167 32.024544 278.11499 92.244522 320.118896 46.741032 320.127899 340.633972 320.143219 39.517513 362.137512 612.907166 END IONS BEGIN IONS TITLE=CCMSLIB00016265286 PEPMASS=495.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dovramilast [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2Cc3c(C2=O)c(NC(=O)C2CC2)ccc3)c1 INCHI=InChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27) INCHIAUX=QDZOBXFRIVOQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265286 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265286 SCANS=1350 69.03389 181.270813 115.039215 17.529419 150.065506 39.790047 237.058838 26.654325 239.080185 394.520905 279.066681 91.742279 325.147339 23.39526 325.154572 166.813248 415.160583 139.526947 465.107635 37.497063 493.847168 10.669271 495.155121 2355.379883 495.184113 29.648037 495.20047 24.579605 496.161743 368.747284 END IONS BEGIN IONS TITLE=CCMSLIB00016265287 PEPMASS=473.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dovramilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2Cc3c(C2=O)c(NC(=O)C2CC2)ccc3)c1 INCHI=InChI=1S/C24H28N2O6S/c1-4-32-21-12-16(10-11-20(21)31-2)19(14-33(3,29)30)26-13-17-6-5-7-18(22(17)24(26)28)25-23(27)15-8-9-15/h5-7,10-12,15,19H,4,8-9,13-14H2,1-3H3,(H,25,27) INCHIAUX=QDZOBXFRIVOQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265287 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265287 SCANS=1351 39.023499 142.556137 41.039612 349.763977 69.033539 2888.366211 69.047287 28.277321 91.054459 90.696632 100.550377 44.235741 107.048546 322.785767 121.064659 247.899551 121.070374 13.601457 135.03598 22.250917 135.043793 5455.762207 135.051804 141.652405 135.064224 19.342585 146.085266 23.248838 149.059998 215.239319 149.070831 492.142914 150.067383 10963.570312 150.080399 59.169029 163.075516 159.982208 174.079849 97.384483 178.078094 54.490978 178.098862 23399.486328 178.114166 88.028023 178.127533 62.344852 178.961945 14.189384 179.035416 13.547544 179.196472 12.599765 180.478867 14.209215 199.086197 212.996765 217.097382 159.347107 242.105728 22.953772 257.084137 367.630554 END IONS BEGIN IONS TITLE=CCMSLIB00016265288 PEPMASS=603.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tipranavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265288 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265288 SCANS=1352 71.049248 96.510658 77.038208 174.643021 81.07 469.524933 83.049133 201.306488 91.053963 5860.404297 91.063232 145.50592 93.05706 1466.44043 93.07016 155.194244 94.059288 132.113297 94.064629 2732.039795 95.08535 318.15564 97.06498 203.245819 104.061249 197.874466 105.034157 379.829529 105.070305 801.863647 106.064957 2243.11377 107.080879 146.453262 109.02771 366.694275 109.065033 91.158783 111.044693 186.452103 115.053604 192.228409 117.069626 3519.21582 117.080765 115.270317 118.040695 97.53595 118.062927 210.267914 119.073357 455.387817 120.04306 653.296997 120.080788 3610.148438 121.06382 338.284943 123.043686 139.729019 123.059128 107.573097 123.079239 191.080765 129.070053 652.225586 130.065063 341.000702 131.084991 894.67334 133.088409 5569.745117 138.066162 204.220642 141.06897 362.466949 143.074768 109.881432 143.086273 291.120178 144.080307 311.145935 145.064865 303.581757 145.10025 337.207703 146.059967 940.494324 147.069916 110.20546 148.075653 255.342957 151.0746 877.060913 153.069519 95.410294 155.084534 314.218445 157.065216 252.326324 157.101868 329.771393 158.060242 165.885696 158.097061 118.094543 159.116684 453.751495 160.075302 514.965271 165.09227 598.66687 167.087631 164.773819 169.099304 110.855003 172.039429 5355.391113 172.053757 105.057594 173.083878 689.737732 173.133545 160.96283 174.056229 950.900269 174.090942 1892.828979 178.099655 709.232605 183.082352 147.818893 183.116135 171.462601 184.126205 743.543762 185.084915 221.589828 186.056168 359.672424 187.100647 129.660294 188.070694 362.451508 190.049698 684.370056 191.10614 254.096237 193.123276 178.476257 194.095093 922.397034 195.115707 155.936554 197.09697 194.71669 200.071411 803.219971 200.080902 382.530975 200.10585 208.94458 201.078445 9024.513672 201.127777 1269.397339 211.076645 235.979813 214.087509 194.426956 215.093765 242.447647 217.109528 390.497467 219.090378 162.708542 223.109848 96.869003 223.136536 288.767242 227.109024 104.859894 231.123215 116.83696 238.067947 86.756233 239.078476 805.724121 239.108704 104.518776 239.118301 101.700813 240.114426 1080.48291 242.117081 793.623047 242.128998 207.097244 243.159958 159.822998 244.133438 3126.287598 253.11438 91.213058 253.125381 171.35614 253.144699 116.02565 255.119293 93.420807 255.141998 192.133575 258.149231 610.153442 263.131409 200.73468 266.154083 710.510376 269.15329 310.061646 270.126129 86.70385 270.149445 4301.088379 271.156219 4837.602539 271.172882 127.240387 279.110107 1372.98584 283.169159 1682.4375 284.163513 1169.215332 291.110046 111.303528 303.040253 803.732605 304.134338 362.369629 314.155579 514.820923 317.141174 196.939102 318.184326 90.965714 321.122498 126.69664 328.169617 1893.332031 329.020355 454.158722 332.153442 195.065933 332.164581 5028.987305 333.172394 14200.44043 339.199005 87.623413 342.184021 247.113144 343.073303 1435.036621 346.180145 8703.047852 346.19339 131.460587 347.099487 1628.015991 347.173126 108.900726 347.222595 142.085449 350.171295 204.011276 357.20871 3151.447754 360.195618 957.078186 375.218903 7968.347656 385.084869 97.438911 393.229279 115.682014 411.039642 109.822365 411.061523 9534.822266 413.056 168.096497 481.135468 306.625885 501.234833 248.060303 521.241638 1028.600464 585.202209 2708.749023 END IONS BEGIN IONS TITLE=CCMSLIB00016265289 PEPMASS=532.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=177469-96-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1 INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40) INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265289 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265289 SCANS=1353 43.01889 190.196671 51.023285 118.953102 67.054359 746.027222 69.070099 737.103394 77.038284 2018.169434 79.054169 4267.572266 81.069603 3075.080322 91.054169 5400.297363 93.069717 1132.224487 103.054001 16152.915039 103.067543 121.991432 105.044899 103.527992 105.050438 111.387291 105.070061 53266.695312 105.081558 321.551697 105.801155 23.158346 105.849625 18.633383 106.500641 21.539587 117.070206 550.917175 119.085632 155.589508 120.079926 807.570374 121.064545 11518.462891 128.062164 108.175995 129.06897 874.215332 131.048538 3017.887939 131.06012 76.305092 131.085449 938.046387 145.100189 178.894608 146.059738 329.701477 148.076126 2724.728027 171.116745 5912.552734 173.13237 2774.681885 196.100464 2007.286987 197.107574 2032.647339 199.111771 2979.129639 207.116501 488.04187 209.107361 6768.986816 216.136841 579.616577 225.130325 100.554207 276.161987 106.780128 299.154083 20590.785156 367.216736 22365.369141 367.23938 136.190613 368.241974 141.510345 368.430206 23.36359 369.015045 49.683308 394.228302 293.134735 395.211975 3128.157959 412.238281 11258.298828 412.261261 56.90015 414.704498 50.431168 515.271912 2287.819824 532.296448 23475.330078 532.327148 156.693848 532.632629 34.413517 533.740112 61.161373 534.010315 28.255169 END IONS BEGIN IONS TITLE=CCMSLIB00016265290 PEPMASS=554.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=177469-96-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1 INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40) INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265290 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265290 SCANS=1354 21.075882 11.0 27.419472 11.0 34.448788 11.0 40.681187 11.0 49.301388 11.0 55.843975 11.0 60.730366 11.0 60.96069 11.0 63.098106 11.0 71.128479 11.0 80.556198 11.0 98.765488 11.0 113.060501 140.0 123.11602 107.0 136.118652 84.0 141.090591 117.0 197.046661 11.0 286.636902 20.0 294.184479 11.0 318.222137 11.0 426.739868 11.0 455.01825 11.0 536.267578 84.0 554.276184 399.0 556.306274 20.0 653.802185 11.0 667.72229 11.0 725.072876 11.0 729.74939 11.0 742.892822 11.0 747.05957 11.0 810.977539 11.0 822.251831 11.0 847.61084 11.0 1010.067932 11.0 1073.570557 11.0 1086.122314 11.0 1144.14563 11.0 1172.475464 11.0 1187.863525 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265291 PEPMASS=359.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=terameprocol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3 INCHIAUX=ORQFDHFZSMXRLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265291 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265291 SCANS=1355 78.046043 100.989166 90.045349 320.22821 91.053894 2838.201904 93.069351 389.480103 106.041405 510.352478 107.049255 2265.438232 115.054482 77.318893 117.070053 47.097481 118.039886 191.412338 121.064705 534.328491 121.07476 106.180099 124.051788 557.519409 134.07254 222.0 135.044876 706.601868 136.051849 3029.193604 138.067932 244.028473 148.088593 334.768738 151.075363 16058.397461 151.090149 234.475311 164.081772 67.809067 165.090942 734.14563 221.153122 672.263489 END IONS BEGIN IONS TITLE=CCMSLIB00016265292 PEPMASS=466.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bacampicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C INCHI=InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25) INCHIAUX=PFOLLRNADZZWEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265292 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265292 SCANS=1356 44.979485 76.674728 45.033905 2888.778076 53.038818 281.286255 59.049786 106.219803 68.014046 87.423393 68.048904 58.397488 69.044838 1054.513184 70.065392 843.440369 73.063797 117.722008 74.005539 112.068077 75.026649 110.714653 79.054474 1136.041992 82.068008 112.607994 86.00518 143.705582 87.025879 2754.716797 87.034142 74.127441 91.053444 823.593872 94.062164 182.708282 96.044731 359.905914 98.060783 156.321808 98.096451 43.646843 99.044182 348.499878 103.057037 69.081818 105.070023 158.527786 106.065208 12818.753906 106.074982 118.058647 114.001404 338.656281 114.037224 17229.25 114.052345 52.742054 115.018852 66.030609 115.051895 60.114422 116.032661 328.288177 117.058273 133.913483 118.041862 122.41127 118.064865 1109.621582 121.01049 219.893631 122.05912 34.9436 123.025787 55.114334 126.035332 110.627068 127.032341 1680.642578 127.040825 189.377319 128.050323 370.875732 133.074936 62.419479 134.059921 1348.625732 141.04744 214.182266 142.032562 404.102753 142.056519 843.572815 146.060974 327.096863 147.026337 248.758072 157.076202 234.16478 160.04245 4396.282715 161.092255 27.538656 162.035812 260.031799 164.050735 61.610249 165.065063 100.284973 169.041 29.619785 171.037567 36.643982 174.054657 966.678528 186.059494 1021.284485 186.851501 12.950249 188.062195 342.980835 188.074066 1015.167664 192.046814 175.063751 199.050232 70.668236 202.097672 3451.337402 215.088593 54.130215 216.086853 154.766022 218.024109 122.719391 227.116348 75.492805 231.092667 130.207306 232.061005 132.794891 259.091919 463.990814 260.086273 119.220558 END IONS BEGIN IONS TITLE=CCMSLIB00016265293 PEPMASS=443.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amtolmetin guacil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C INCHI=InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27) INCHIAUX=CWJNMKKMGIAGDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265293 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265293 SCANS=1357 261.103485 67.98143 291.109955 72.596146 319.104248 185.677933 443.157867 1240.972778 END IONS BEGIN IONS TITLE=CCMSLIB00016265294 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ouabain [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3 INCHIAUX=LPMXVESGRSUGHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265294 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265294 SCANS=1358 43.011814 122.535233 57.028286 198.703064 71.008812 36.507717 71.044296 1156.606934 71.050262 146.142944 73.024139 151.94545 79.049934 109.250168 81.065796 229.88588 83.045792 502.49881 85.025322 2197.637451 87.041153 77.05011 91.051804 243.841156 93.066826 183.933014 95.083298 78.341194 105.067978 261.605042 107.085205 145.778427 111.04174 340.270508 117.069923 308.363739 119.084343 145.668839 121.064713 100.61937 125.059868 111.484833 129.054077 299.638397 129.069031 483.732605 129.470978 20.990683 131.086868 630.168823 133.06485 116.493576 133.10202 179.742981 135.082016 82.124527 141.070419 640.140198 143.085876 397.100616 145.102493 295.279144 147.081726 136.3936 147.117401 27.240963 149.097977 90.802521 153.055679 79.483681 155.085587 132.844223 157.104156 2143.29541 157.116028 64.480209 159.086151 106.227669 159.119629 265.544525 161.098602 333.786774 167.089447 95.579849 169.105484 162.240097 172.123001 84.831314 175.116745 66.008606 179.082657 58.510147 179.112503 35.808918 181.093491 77.154396 183.119751 95.832657 187.116257 173.256683 194.109192 40.391445 195.122543 114.431465 206.110229 57.445465 207.109406 188.969711 207.123108 92.755257 209.101151 50.490032 209.136703 100.40744 219.123566 206.173691 221.088776 204.369751 227.113251 148.521576 233.139862 110.719482 248.154556 64.09861 259.156769 252.352524 273.17337 99.145615 275.188782 147.80452 293.201477 90.098038 301.16803 343.216064 309.157867 46.494576 319.178802 873.545166 320.194885 49.153397 321.191925 435.137787 323.173859 171.170898 323.180817 96.5504 331.17984 178.917435 337.173645 46.706535 337.190125 745.336426 341.182953 219.769623 349.189575 1376.902954 355.200226 1758.776611 367.20285 1504.639038 373.206848 257.672791 385.21051 745.97522 403.220093 513.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016265295 PEPMASS=468.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pelitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(NC(=O)C=CCN(C)C)cc2c(Nc3cc(Cl)c(F)cc3)c(C#N)cnc2c1 INCHI=InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32) INCHIAUX=WVUNYSQLFKLYNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265295 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265295 SCANS=1359 69.028442 306.173004 82.061348 361.820221 84.077423 716.014832 85.799652 21.255203 94.063171 82.0 112.074478 562.050049 237.081635 36.124088 314.060516 39.061913 329.070099 352.261963 329.73703 10.337929 341.068848 192.76535 357.100525 533.096191 367.086731 521.762512 395.082611 1086.707642 395.119659 122.601089 397.078339 241.841843 423.110748 625.835205 468.161133 159.103012 END IONS BEGIN IONS TITLE=CCMSLIB00016265296 PEPMASS=502.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265296 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265296 SCANS=1360 37.962872 19.7446 39.016502 278.113739 41.032017 623.623718 57.064392 23090.582031 135.058334 135.554382 136.063248 388.639221 139.014709 81.111717 162.08049 3156.659912 163.078415 237.871521 192.093842 3987.414307 226.055847 1572.19519 238.057358 222.515778 256.067261 35927.070312 256.086578 108.674988 257.047424 68.303925 257.795197 34.394627 274.078613 3738.752197 286.079865 715.697571 340.127777 1095.934204 358.137543 12429.459961 370.139832 324.361328 442.193939 2643.252197 END IONS BEGIN IONS TITLE=CCMSLIB00016265297 PEPMASS=514.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=957054-30-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)N1CCN(Cc2cc3c(s2)c(N2CCOCC2)nc(-c2c4cn[nH]c4ccc2)n3)CC1 INCHI=InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27) INCHIAUX=LHNIIDJUOCFXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265297 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265297 SCANS=1361 56.04351 150.848373 83.0588 192.576889 97.074799 1071.020752 98.076401 56.244617 99.09156 67.544708 177.069473 1868.016602 179.064117 50.139919 293.071106 78.986839 294.080292 64.84301 305.070557 42.132622 306.08316 64.566353 307.062683 117.702614 320.093628 33.243763 338.107056 4204.397461 339.102417 195.614639 350.107544 1956.0448 351.115173 2620.970459 352.124634 248.068497 353.105927 40.894634 363.105865 219.991592 365.118347 165.275131 391.132721 142.839462 434.177643 50.422379 435.183746 369.291779 513.939392 35.206776 514.169617 23311.019531 514.197632 123.33139 514.271545 16.650293 515.195312 123.865952 515.48407 19.564131 515.602295 21.743338 515.637939 13.356646 516.575928 30.738464 END IONS BEGIN IONS TITLE=CCMSLIB00016265298 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=enoxolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265298 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265298 SCANS=1362 41.029308 254.730682 43.009621 690.676758 43.045757 299.668457 55.048515 922.807617 57.02879 174.366928 57.064854 656.830933 67.050499 1052.793701 69.030304 587.435852 69.065903 1405.157593 71.046356 567.143372 77.03495 462.435364 79.05204 865.546936 81.067528 3996.352051 83.046967 1533.981934 83.083549 735.639465 85.062477 113.871773 91.052177 795.158447 93.068367 3354.576172 95.047462 453.412384 95.083855 7132.679688 97.063835 638.527222 97.09964 651.718323 99.042816 101.334915 105.068405 1674.846069 107.047043 133.949036 107.084503 5766.666016 107.09137 146.552353 109.063713 999.937378 109.100586 2634.660889 111.079323 507.89093 117.070267 153.402557 119.084846 3710.826172 121.063751 706.105469 121.100563 6557.131836 121.11528 129.934616 123.07991 712.305542 123.116081 1631.321533 125.096497 173.943161 127.111511 116.57618 131.086029 386.562561 133.100861 2374.161621 135.079788 2184.499756 135.116257 4771.109375 137.096558 507.167358 137.13063 207.575912 139.076599 371.722076 139.111267 791.325623 143.08522 146.520508 145.064133 83.567986 145.100555 990.025635 147.080597 365.133392 147.116653 1247.511353 149.095901 4271.306152 149.132034 1248.084229 151.148804 180.661987 153.126068 362.810944 157.100555 562.045105 159.116516 988.681763 161.096558 545.092529 161.132935 1356.905762 163.110687 322.212982 163.14798 523.562195 167.104385 105.557526 168.109467 139.794525 169.10228 269.524139 171.116196 293.328583 173.096375 110.67894 173.132019 1353.400269 175.111191 415.288361 175.147995 2233.340332 177.124329 92.129906 177.164001 1623.38269 179.143204 417.232819 181.121506 144.309692 185.132217 84.818611 187.147995 551.603394 189.163467 3905.613281 191.141129 309.956909 191.179398 852.029297 193.162216 182.328247 199.149887 591.043335 201.125946 143.691681 201.165802 142.414551 207.174042 557.227234 213.164078 452.297424 215.142654 249.78801 215.181335 294.957306 217.158691 1534.717651 217.195145 98.569603 227.18074 378.876831 231.173569 250.471802 235.16951 4367.266602 241.194595 109.538498 242.202728 105.25898 243.209122 208.959152 245.190689 405.458435 249.187561 92.280289 253.194229 184.698715 255.209503 151.802353 259.20694 162.57608 261.147278 709.768066 263.164032 1858.799438 263.202454 179.284821 267.213165 279.632812 271.206177 667.653748 273.18335 356.923798 273.226807 153.514069 276.202881 114.752274 277.180786 302.896851 289.215363 310.848572 291.196198 433.826721 299.201996 261.143799 301.214508 229.905777 311.23999 277.679962 315.229218 208.959152 317.211029 4786.895508 329.212036 405.69632 331.221741 238.653763 341.245514 111.972832 383.258331 89.284492 389.320129 374.906921 407.331604 2148.953613 409.307495 86.430817 425.341431 1894.415649 435.327271 709.631165 453.337494 1557.52356 471.325348 291.193298 471.347015 29516.191406 471.374542 301.642822 473.317474 147.614838 END IONS BEGIN IONS TITLE=CCMSLIB00016265299 PEPMASS=381.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL12325 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1nc2c(cc(C(=O)N3CCN(c4ccccn4)CC3)cc2)[nH]1 INCHI=InChI=1S/C19H20N6O3/c1-28-19(27)23-18-21-14-6-5-13(12-15(14)22-18)17(26)25-10-8-24(9-11-25)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H2,21,22,23,27) INCHIAUX=SINZZLKFRXIFDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265299 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265299 SCANS=1363 130.039886 1080.072388 158.035751 666.176758 186.029953 8246.249023 218.055832 11821.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016265300 PEPMASS=366.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prexasertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cc(Nc3ncc(C#N)nc3)n[nH]2)c(OCCCN)ccc1 INCHI=InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25) INCHIAUX=DOTGPNHGTYJDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265300 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265300 SCANS=1364 38.016632 34.550755 39.023014 176.978851 41.038734 661.893921 41.045391 91.756851 42.034554 248.217056 58.06517 9528.34082 65.037804 34.398735 67.030403 51.757721 69.034912 98.377876 77.038345 53.662945 79.029228 66.756561 79.053902 66.414185 90.046928 65.982216 91.053246 192.45488 93.029678 50.079506 93.058868 66.481483 94.041267 283.795013 95.012001 89.291084 95.062798 18.587385 104.024757 139.15921 104.050713 84.539902 107.049049 61.912369 118.041527 222.783447 120.044128 294.049988 121.038399 144.073959 121.06311 90.18705 125.058853 147.446625 129.042709 96.887001 132.043304 187.326889 133.051483 286.864532 134.035568 308.1539 135.068253 41.600906 136.039993 145.756485 137.068909 42.319729 144.044113 89.516685 144.053528 57.528751 146.0354 108.169106 146.046188 135.039307 146.060989 157.894485 147.043304 1068.141113 148.041534 41.089703 149.046295 613.942993 149.059906 54.08392 157.053421 72.372963 159.055511 109.722847 159.080872 45.560047 160.061523 285.241241 162.054031 633.793213 169.074631 39.693909 171.054581 112.891769 172.039627 76.430634 173.033295 43.340469 174.040039 49.111122 187.049072 64.415222 187.062195 85.373863 187.072693 77.571945 189.065674 150.23436 198.075958 62.366074 201.054062 80.764374 216.076172 215.309265 239.104782 50.472225 249.088318 56.894634 262.072815 40.07193 264.088318 32.5033 266.104156 73.973289 267.098999 422.264679 277.058075 153.773422 278.088623 102.781189 278.100494 68.626259 290.069122 45.564152 290.088715 22.660332 290.097839 64.242531 292.084747 153.568939 293.102692 50.595528 293.11615 33.459595 294.087158 1622.491089 295.077728 94.784874 305.076752 85.093445 308.101807 60.590073 308.125671 140.364777 309.109711 12262.464844 310.098022 205.392426 320.122467 187.644302 321.110138 924.987549 333.107758 64.201324 334.119873 202.064728 349.138977 952.332886 350.13559 104.215469 366.174591 95.384109 END IONS BEGIN IONS TITLE=CCMSLIB00016265301 PEPMASS=417.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ramipril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21 INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265301 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265301 SCANS=1365 56.049751 232.07045 117.069656 1424.586426 130.085846 333.942322 160.111511 293.989136 234.14917 1702.119385 END IONS BEGIN IONS TITLE=CCMSLIB00016265302 PEPMASS=360.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Captodiame [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1 INCHI=InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3 INCHIAUX=IZLPZXSZLLELBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265302 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265302 SCANS=1366 39.023991 206.341171 41.038998 543.294861 41.044975 94.995766 54.793617 10.542863 57.070007 1091.837402 58.065582 55.133595 70.994598 101.419525 115.053215 36.799904 115.570267 22.006804 121.010384 45.488274 134.0186 45.085587 141.070236 108.360573 155.084396 30.63616 165.061234 36.58395 165.069656 4125.908691 165.081299 103.722542 166.061264 22.32078 166.077713 17277.521484 166.090317 224.49472 166.898163 21.077829 167.058777 13.492346 167.096466 49.241917 168.089386 27.343292 183.082321 52.723316 184.033463 132.798599 193.075943 27.365337 198.046478 89.897919 199.014297 37.942482 199.057709 12153.994141 199.070145 27.90423 200.073685 82.45649 201.006714 19.33614 201.051651 96.31871 255.094772 39.423534 255.120056 30162.458984 255.129944 37.910912 255.138687 181.961624 255.178909 12.929296 255.592575 16.633415 255.930862 35.18668 256.178345 22.845196 256.453033 18.632013 256.627258 10.697063 256.658997 10.100704 256.951019 13.554916 256.989685 14.600364 257.115784 1055.666992 257.475098 15.855897 END IONS BEGIN IONS TITLE=CCMSLIB00016265303 PEPMASS=513.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CE-245677 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)Nc2c(Cl)cc(Cl)cc2)cc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C24H22Cl2N6O3/c1-12(2)32-10-15(20-22(27)28-11-29-23(20)32)21(33)13-4-7-19(35-3)18(8-13)31-24(34)30-17-6-5-14(25)9-16(17)26/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34) INCHIAUX=VFCRSIORGUNNGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265303 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265303 SCANS=1367 93.031593 193.370178 122.060898 337.07309 135.064285 168.25061 144.019485 516.495178 148.040497 114.230675 150.054794 1149.119629 161.04631 8833.723633 161.986481 105.844803 176.033936 3055.57666 179.056473 218.984222 203.092407 1653.210693 269.087646 183.059784 284.1138 1087.784668 310.094452 2375.114746 311.085297 91.061592 311.138702 362.836945 326.160492 4934.390137 337.013428 786.094971 338.126587 764.03656 339.011108 398.027588 352.139984 9668.116211 471.075623 1456.388184 513.120605 6104.188965 513.144836 174.353455 515.118347 2698.102051 END IONS BEGIN IONS TITLE=CCMSLIB00016265304 PEPMASS=515.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HSD-016 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1 INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3 INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265304 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265304 SCANS=1368 70.065018 338.461517 206.05835 5667.820312 219.067245 334.95929 261.101501 796.803406 296.057159 320.31955 515.119385 873.096252 END IONS BEGIN IONS TITLE=CCMSLIB00016265305 PEPMASS=582.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avacopan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(F)(F)F)cc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1 INCHI=InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41) INCHIAUX=PUKBOVABABRILL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265305 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265305 SCANS=1369 39.016865 57.601143 41.039059 185.892517 56.049553 167.231995 67.054108 262.678223 69.069916 1248.859131 77.038734 160.346268 83.028481 302.9534 92.051353 47.555958 94.065536 133.970749 106.065178 18012.896484 106.075645 136.65657 109.044701 5228.570801 118.066856 173.708405 119.073433 144.37619 120.044594 1624.823975 120.054039 52.203228 120.081131 153.844437 124.056877 128.997574 130.064636 536.74939 132.080765 1734.311523 134.098755 149.393539 136.922623 97.374596 136.944946 100.109421 136.972519 40.482819 137.010162 28.975262 137.018372 129.011108 137.027939 184.907089 137.039825 206071.546875 137.053604 8547.0 137.138962 134.440186 137.218674 30.916773 137.277817 34.849316 137.378876 460.688599 137.386597 549.307922 138.024994 38.687531 138.100174 32.288677 138.198013 43.290901 138.463882 29.514347 138.470245 53.953857 143.073639 304.53183 144.080643 396.596863 145.087799 165.309082 150.070221 218.087265 154.061752 84.503876 156.062714 426.432526 156.086075 44.858631 157.064209 78.328781 158.060272 608.847168 158.09584 1720.0802 160.07666 309.943237 160.111313 808.391663 161.11525 74.264496 162.070068 76.052124 174.054016 80.87677 174.127853 586.512451 175.129745 120.417007 178.067505 150.650223 181.046249 89.40638 182.04126 1382.911377 185.10733 1063.531494 186.091232 504.265167 192.081741 317.140259 203.119217 166.43898 206.097931 202.765091 209.065338 61.822334 214.086945 168.983231 216.13855 61.803024 220.113266 2429.769531 222.073517 107.563148 228.139145 196.642456 228.173508 128.869904 229.113541 52.258873 234.074539 166.103577 246.091675 46.962494 248.087387 74.0457 253.169479 284.851807 253.177444 80.631035 254.080551 166.616562 254.173798 105.169296 257.1073 552.918457 258.109741 42.714722 268.092438 141.70665 279.111206 308.675049 301.131226 67.886894 313.165344 85.2733 313.172852 38.935265 318.156189 98.819321 319.141296 254.265396 321.141968 205.411377 322.144806 206.098434 338.162598 266.15506 338.16922 151.391968 339.150391 4288.569824 339.167938 99.907799 339.184326 44.412922 340.167755 40.152176 341.159912 39.527431 361.15152 1617.712158 362.156219 72.864517 363.225647 110.467896 389.150055 50.328598 401.148499 206.076859 402.156921 42.360325 407.213348 258.427094 421.155365 317.644257 422.15329 117.452217 454.191895 339.904358 455.195984 35.184433 474.198639 3042.530518 494.193176 140.524612 495.212708 55.763611 582.272827 118.617317 END IONS BEGIN IONS TITLE=CCMSLIB00016265306 PEPMASS=279.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161891 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCNC(=S)Nc1ccc(N=C(C)N)cc1 INCHI=InChI=1S/C14H22N4S/c1-3-4-5-10-16-14(19)18-13-8-6-12(7-9-13)17-11(2)15/h6-9H,3-5,10H2,1-2H3,(H2,15,17)(H2,16,18,19) INCHIAUX=HIIQJRQLPZAVFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265306 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265306 SCANS=1370 90.033401 479.261292 93.05735 1207.438477 106.993538 148.815872 134.005463 1409.62561 151.033066 252.992844 175.032379 1549.517456 192.058105 1697.35437 END IONS BEGIN IONS TITLE=CCMSLIB00016265307 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="11,17,21-Trihydroxypregn-4-ene-3,20-dione [CCS=192.633]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265307 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265307 SCANS=1372 43.017925 288.216827 55.017872 207.319901 55.053802 158.670715 67.054245 249.959732 69.070084 117.630989 77.038643 308.737762 79.053795 389.099365 81.069733 583.656799 83.048752 396.72287 91.054329 899.793579 93.069954 666.900452 95.049698 87.919716 95.085129 198.346176 97.064804 979.918091 97.072151 86.398155 99.043404 243.489487 105.069962 1329.738037 105.080185 12.078476 107.048447 157.50531 107.085747 336.80603 109.064217 1001.37085 111.079735 97.567741 115.05455 72.461456 117.069778 311.204865 119.085236 793.65509 121.064491 2631.156738 121.101532 164.742645 123.081062 861.883179 128.06131 235.725449 129.07045 408.194061 131.085846 451.835785 133.100052 125.468445 135.080292 370.261627 135.085663 23.164793 141.069809 198.828659 143.085541 662.976746 145.067795 86.883278 145.100952 558.802429 147.071533 18.509052 147.082153 304.944092 147.116653 685.51825 149.098175 120.970871 149.135345 84.179283 154.076385 127.028488 157.10083 274.824951 159.080734 198.604935 159.116272 425.652313 161.132446 55.778625 163.112076 301.021973 166.078232 61.808846 167.086578 74.878891 169.101135 285.460419 171.117249 72.342224 172.087891 67.48307 173.096375 159.326599 173.103271 66.459343 175.114807 176.054108 177.128738 102.41291 179.109695 48.01371 183.115784 345.10434 185.098495 85.427513 185.131699 195.054123 187.111343 192.770706 189.126587 130.367447 195.115677 173.017136 199.111511 47.001167 201.127213 161.173874 203.109451 50.957066 203.144531 58.982151 207.115814 183.432968 209.133347 103.833206 211.110779 57.063862 212.15274 56.22847 213.125809 100.123055 214.098633 14.23611 223.148071 137.183563 225.12439 76.042664 225.161499 83.524277 226.129562 103.115334 229.154846 59.319386 237.161148 16.628948 239.145142 129.936127 241.157608 291.183502 249.162506 67.301498 251.149231 25.884474 252.146484 41.860249 255.175415 60.918827 267.174896 235.082077 269.183929 129.163345 269.193817 72.21756 281.190796 107.091499 286.190399 36.811756 297.183716 172.510208 309.185486 226.096298 312.17334 111.78492 327.194092 166.512939 END IONS BEGIN IONS TITLE=CCMSLIB00016265308 PEPMASS=420.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adimolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30) INCHIAUX=YWRIUGFSIQMHJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265308 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265308 SCANS=1373 56.048927 62.054737 69.070724 247.440475 74.059631 186.647034 119.060196 715.408569 135.055237 369.764008 147.054703 2713.807129 155.084702 75.86731 183.082718 150.793121 203.117538 317.000275 218.118408 112.14859 END IONS BEGIN IONS TITLE=CCMSLIB00016265309 PEPMASS=365.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PDE7-IN-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(Cl)ccc(OC3CC(C(=O)O)C3)c2C2(CCCCC2)N1 INCHI=InChI=1S/C18H21ClN2O4/c19-12-4-5-13(25-11-8-10(9-11)16(22)23)14-15(12)20-17(24)21-18(14)6-2-1-3-7-18/h4-5,10-11H,1-3,6-9H2,(H,22,23)(H2,20,21,24) INCHIAUX=PFDYHSOOBQTYLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265309 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265309 SCANS=1374 43.018631 159.842804 53.038261 74.386665 73.026703 77.808022 81.070976 90.425217 239.05867 37.513237 END IONS BEGIN IONS TITLE=CCMSLIB00016265310 PEPMASS=386.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163059 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)c1cc(C(=O)NCC2CCCCN2C)c(OC)c(OC)c1 INCHI=InChI=1S/C17H27N3O5S/c1-18-26(22,23)13-9-14(16(25-4)15(10-13)24-3)17(21)19-11-12-7-5-6-8-20(12)2/h9-10,12,18H,5-8,11H2,1-4H3,(H,19,21) INCHIAUX=AAGDDBNPZLASRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265310 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265310 SCANS=1375 39.02232 121.093224 41.038307 229.977783 42.03405 291.869873 44.049541 1258.640259 53.038441 674.258667 55.054108 1139.41394 58.064842 6174.281738 65.038773 48.5452 67.054794 379.537476 70.064735 3735.165283 75.022057 184.932281 77.03833 679.771362 79.053886 3955.726074 81.069588 6386.558594 83.069008 57.578815 84.080345 1568.295898 92.025581 1362.02417 94.04306 175.291412 98.096321 12201.297852 105.033615 237.325089 108.055573 405.248901 110.096657 333.661987 112.111832 21086.972656 114.19883 28.662842 120.021423 544.573853 121.021797 134.219849 121.028236 1513.831421 122.060013 703.538635 151.035309 85.71743 151.062286 468.571869 164.045303 585.494263 189.092148 52.753105 198.033356 80.291771 215.024963 947.131226 230.022568 58.600304 243.018875 102.444412 244.025665 81.2957 258.042847 22098.626953 260.037903 351.217743 355.133087 310.271301 386.174377 13480.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016265311 PEPMASS=283.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ETOPRINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(-c2cc(Cl)c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H12Cl2N4/c1-2-9-10(11(15)18-12(16)17-9)6-3-4-7(13)8(14)5-6/h3-5H,2H2,1H3,(H4,15,16,17,18) INCHIAUX=PXLPCZJACKUXGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265311 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265311 SCANS=1376 43.029186 698.558655 52.016979 83.239037 56.049042 697.214844 67.029724 44.421124 78.034325 84.481438 112.085686 43.918919 122.999657 94.453979 126.044968 223.152328 129.066711 186.390686 129.072922 99.61573 144.079391 94.088982 144.960266 465.63858 150.010315 122.871231 151.017319 445.659027 152.046936 221.992096 154.064804 2111.905273 155.062302 113.824936 155.099365 68.145363 156.961517 47.844032 158.975784 151.594711 161.012436 145.483719 162.008423 83.74881 162.022675 1956.509766 172.966446 436.562622 178.043549 109.069237 182.977554 108.76532 185.988861 349.278412 187.983292 105.79702 188.026855 192.696564 196.99324 764.309937 197.080292 64.391624 198.091507 95.733307 210.982834 6002.242676 210.99852 76.771721 211.92038 46.972153 211.977325 174.072845 212.979019 611.700012 213.710419 18.451954 214.018585 82.430855 215.024139 118.653587 224.003891 204.947922 232.051514 967.692444 241.030136 1175.352783 247.073486 86.952202 248.078201 117.758621 248.995331 93.066803 250.997833 115.234947 266.021637 227.277664 267.020081 4642.812988 267.031464 167.068909 282.717194 37.943985 283.050476 25102.277344 283.07074 179.297913 END IONS BEGIN IONS TITLE=CCMSLIB00016265312 PEPMASS=408.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UP-5222-04 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1 INCHI=InChI=1S/C19H20F3N5S/c20-19(21,22)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-18-24-23-17-6-1-2-7-27(17)18/h1-7,14H,8-13H2 INCHIAUX=BPYSDNGSPDXKCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265312 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265312 SCANS=1377 41.039288 108.489914 42.033669 285.99353 43.053875 263.51651 56.049381 3399.557861 58.065449 100.6437 68.049469 435.06366 70.064957 2009.271729 78.033806 109.369911 82.064163 88.753136 83.059471 212.817413 84.080498 24407.873047 84.08931 166.228394 95.073593 127.185089 96.08149 377.402191 97.07637 112.746056 111.090408 204.218124 117.058655 86.535858 119.074554 180.367874 130.064178 51.159004 131.05954 217.986435 131.072556 129.671738 145.026108 652.33374 153.04776 29.521336 160.046082 45.187481 163.035843 53.987988 166.046677 146.912521 172.036407 5995.494141 172.04744 128.872742 172.059723 41.346306 172.660873 16.334475 173.03157 336.563477 174.053406 167.366394 178.041016 310.963715 180.062164 173.405807 185.045944 145.866913 185.056107 57.963615 188.068665 616.884277 200.068939 11331.204102 200.086136 103.22287 202.085266 92.994598 212.064896 93.898125 213.062775 266.571594 214.08194 180.636459 215.083328 40.026669 227.079742 86.730049 228.087265 4987.15332 242.102936 372.800354 257.125916 40819.527344 257.145538 79.604019 257.593323 10.355672 257.603424 19.740784 258.115845 30.23806 END IONS BEGIN IONS TITLE=CCMSLIB00016265313 PEPMASS=438.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUPHENAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265313 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265313 SCANS=1378 42.034 569.493225 44.049603 180.574722 45.03389 299.406372 56.049831 937.146362 57.047951 95.602501 58.065548 992.969482 68.050674 60.365788 70.05587 77.924652 70.064796 10563.480469 71.072182 164.302963 72.04361 152.128983 72.080765 365.032867 72.08992 73.997711 74.059273 293.609558 81.044365 38.619877 81.057091 63.519508 82.064781 275.371704 84.068787 126.717499 84.080292 1126.233887 86.060143 362.363342 86.096451 515.99646 88.075897 284.16864 96.067345 53.177608 96.08123 384.946838 97.075737 1315.382935 97.088196 61.108772 98.059341 73.997322 98.075226 84.033836 98.08387 7220.337402 98.095703 1961.336426 99.066963 42.577431 99.09259 269.109955 100.075432 10953.038086 100.111572 280.354004 106.064911 62.701214 111.092194 65.757156 112.075737 74.597466 112.099899 335.029602 112.112244 86.886459 113.093872 32.816536 113.107567 1106.392822 115.053856 53.497776 115.086533 182.439087 117.069496 133.166367 123.093369 78.793419 125.100121 26.097403 125.107193 517.953979 128.09436 1232.094849 128.102875 14.529048 131.116898 36.114655 139.120132 42.506008 141.10199 779.71698 141.137756 735.57489 143.117844 15476.958984 143.13353 106.253578 144.004608 11.807525 144.355225 17.951235 151.122986 68.384491 153.139404 57.751049 154.146652 83.577675 166.008255 18.854439 169.132935 143.987122 171.149216 13896.624023 171.16214 48.242317 171.168594 57.901031 172.425369 15.907783 211.044296 53.108955 239.0784 144.170227 248.062271 181.668396 248.070755 309.877228 258.038361 1252.889526 262.049042 165.723465 267.02948 10.965131 275.091187 43.93816 280.040009 2460.156982 282.026855 42.747448 282.034058 117.468277 286.069122 165.353439 308.070923 921.680054 373.141571 128.24144 378.165192 199.753372 398.169434 787.364563 437.975555 24.036003 438.16333 155.248077 438.182159 7797.933105 438.847137 59.232307 439.200287 80.613739 440.180969 113.135185 END IONS BEGIN IONS TITLE=CCMSLIB00016265314 PEPMASS=353.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rho-Kinase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1 INCHI=InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23) INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265314 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265314 SCANS=1379 44.979431 410.134949 78.046608 410.846558 82.065254 88.402039 84.080643 673.119202 85.010979 17.28866 91.053612 738.20874 93.068413 146.614609 97.009857 150.77832 103.053757 241.874756 104.061996 218.524155 121.010414 1223.25415 121.987732 21.356588 122.018135 14370.073242 122.029205 238.161118 122.040459 45.659767 123.029625 61.953392 137.019577 48.589718 137.041641 76606.953125 137.056122 746.01123 137.719772 16.665865 137.770126 27.086407 137.970612 47.658875 138.122818 32.192265 138.287369 17.76292 139.037781 889.38092 159.07782 67.915306 172.086975 102.404915 END IONS BEGIN IONS TITLE=CCMSLIB00016265315 PEPMASS=435.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MGL-3196 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O INCHI=InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28) INCHIAUX=FDBYIYFVSAHJLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265315 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265315 SCANS=1381 65.03952 81.377563 67.054047 253.30809 81.032288 57.607025 94.064034 130.946259 95.048683 113.446365 95.058395 46.33073 95.074539 55.887482 109.076157 149.423203 122.023758 43.241238 123.055336 121.698036 125.070816 41.767189 128.064056 28.55228 138.054749 56.248554 147.993835 71.33744 157.955353 25.49419 181.956161 563.27887 181.965851 70.087669 183.953705 154.964035 196.966537 74.151352 248.061279 36.316303 262.049347 70.939293 298.025726 40.446754 300.05426 96.388504 308.03775 38.039448 336.032013 695.265076 338.02948 235.198166 340.025482 172.95343 349.000519 38.996071 364.035492 242.045929 383.031036 120.651871 385.02713 19.905285 399.06311 66.933754 435.037537 1385.244019 436.030365 32.424656 437.035065 276.533417 END IONS BEGIN IONS TITLE=CCMSLIB00016265316 PEPMASS=489.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amebucort [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3 INCHIAUX=QRRVOCXLQYLNEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265316 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265316 SCANS=1382 39.022625 76.1492 43.017971 3354.253418 43.021858 132.379776 43.054333 405.049072 55.018673 312.039795 55.053535 72.556664 67.054276 172.643936 69.069901 340.173492 71.049202 664.940002 73.028503 247.387955 75.045074 115.534866 77.038757 129.872742 79.054207 509.953125 81.069847 649.904541 83.048676 871.152588 91.054253 630.387939 91.061623 112.036644 93.069633 520.242981 95.049263 77.934525 95.085892 512.947876 97.06469 5414.535156 99.04274 111.452423 101.023323 862.589844 105.069672 1132.143921 107.048645 430.78476 107.085892 1051.288696 109.065369 505.351227 109.100677 462.546692 111.080338 287.472351 115.05368 197.779678 117.069885 371.463898 119.085541 949.54071 121.064056 684.297241 121.100861 175.035431 123.080231 1073.641479 125.059677 262.940369 127.074562 113.528923 128.062775 275.762421 129.069885 786.291382 131.085266 1007.833069 133.063583 98.382553 133.100861 496.114471 135.080414 5086.951172 137.058273 109.007324 137.095886 2896.174805 141.06929 743.31311 143.085297 1976.451294 145.064362 89.994926 145.101517 1139.70874 147.079376 173.915649 147.116837 1201.449463 149.096558 313.532501 149.131134 113.169327 151.11116 163.213379 153.069656 92.403877 155.085114 650.365417 157.06517 99.522148 157.10054 548.881958 158.071335 124.963814 159.117523 616.625305 161.095062 318.751648 161.133484 80.698563 163.10997 116.274101 167.085388 273.513489 169.095322 116.496231 169.102066 731.086243 171.07988 238.360687 171.11824 553.095947 173.09697 789.781677 173.133133 537.381775 175.113129 423.84845 176.153137 82.373787 177.127625 316.105652 181.096481 146.770615 183.11763 436.567352 185.097122 428.525574 185.131912 314.174805 187.111954 802.310486 189.08934 96.267784 189.129639 158.547424 195.117126 598.573486 197.132233 368.429474 199.110886 173.628738 199.148743 717.512146 201.12764 129.30159 203.105087 89.452103 205.124023 247.832306 207.114624 140.381241 209.135269 122.157776 211.110489 150.160385 211.146881 123.061768 213.126953 311.788788 215.145538 80.41861 219.115936 204.160004 221.135269 198.523575 223.11232 86.33065 223.148773 438.23175 226.132599 98.104156 227.145294 217.952606 229.158051 120.962639 230.131439 476.207336 232.125671 61.979599 235.14975 286.048492 237.164032 293.096832 239.143204 194.749008 239.178711 123.120522 241.120224 80.915314 241.159454 233.509644 245.154816 84.536736 246.140213 91.090492 247.144287 84.999641 247.150055 121.862877 253.157639 342.781677 255.171524 101.546242 257.133575 65.481087 257.156281 115.679649 261.164459 162.289612 263.144226 105.453537 263.179626 777.356628 265.158051 346.215485 267.17334 711.14447 267.182953 123.98735 271.131836 119.67514 272.155334 84.213905 275.177216 71.355507 277.157379 88.969963 277.194 204.762543 279.175842 184.708923 280.183777 72.702583 281.152496 133.349121 281.190277 1429.36853 283.165375 99.401642 285.182983 92.920746 287.159424 81.000519 287.179779 375.296356 290.169098 95.481361 293.190582 286.395844 295.168243 141.383804 295.204926 481.845123 299.16629 88.459068 299.197754 151.203415 301.217194 112.09108 305.190552 1493.606934 311.199554 701.50531 323.20163 1266.918213 331.156494 197.71817 341.209869 1170.892212 359.221466 673.330627 365.210663 90.463905 383.226227 75.999031 END IONS BEGIN IONS TITLE=CCMSLIB00016265317 PEPMASS=379.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD-129337 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C25H34N2O/c1-18(2)21-13-10-14-22(19(3)4)23(21)27-24(28)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H2,26,27,28) INCHIAUX=YDMKLNVDRGIRBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265317 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265317 SCANS=1383 55.054234 238.685944 67.054329 351.042145 77.037209 369.540466 81.069717 1788.236938 91.053825 14202.357422 91.068504 108.990898 94.065086 5694.354492 94.077354 103.1157 120.078484 111.080162 136.111298 1337.302368 137.07074 2939.372314 159.116562 1537.490112 179.11882 253.872711 295.179901 671.642395 338.230164 451.086212 379.277557 151.496689 END IONS BEGIN IONS TITLE=CCMSLIB00016265318 PEPMASS=358.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-Cyclobutylmethyl-14-hydroxydihydronormorphine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1 INCHI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2 INCHIAUX=NETZHAKZCGBWSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265318 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265318 SCANS=1384 36.704453 112.94474 38.015018 195.447189 39.023491 1015.120911 41.038895 1835.075684 67.054451 743.414429 69.069916 5055.644531 70.06514 846.812073 80.049431 500.589294 94.059166 60.203243 96.045166 95.684006 107.049294 393.971558 107.072113 171.290161 115.0541 355.334015 135.105255 91.664566 136.075623 587.960999 141.071167 836.874695 146.060257 68.262917 148.076065 608.181458 157.064499 1916.28064 159.0811 334.484253 161.060318 4160.219238 165.069504 1004.823608 171.081726 89.89122 180.083481 181.510208 181.06369 194.090988 183.079926 804.874817 184.052246 210.130722 184.11293 123.80777 187.288712 118.723717 191.088776 84.135307 202.241364 39.809746 203.756653 10.977251 211.077377 1607.155884 213.090759 192.833878 225.09021 499.68158 228.102493 2695.208496 229.086472 1141.923828 243.092697 118.264786 253.963882 49.990898 254.117722 2379.354004 271.122742 305.985046 272.129181 4116.38623 294.147766 141.065781 296.143677 91.956154 296.154663 213.93454 296.164551 5365.242188 312.15976 1942.75769 340.192047 72616.625 342.061584 25.622963 358.202362 8321.118164 END IONS BEGIN IONS TITLE=CCMSLIB00016265319 PEPMASS=330.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=A-77636 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCC1OC(C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O INCHI=InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2 INCHIAUX=QLJOSZATCBCBDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265319 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265319 SCANS=1385 31.671597 14.816599 55.054619 211.273636 57.069729 50.583347 60.04509 233.712158 67.05439 1191.880981 69.070457 392.318268 77.038246 443.230133 79.047081 49.206669 79.05423 3390.529785 79.063126 44.586105 81.069557 995.549744 91.054367 703.85907 91.063438 61.843533 93.069725 4999.364746 93.077911 137.427307 93.626129 25.697941 105.069824 76.157547 107.085579 3452.402832 115.055283 206.933899 117.069542 40.036533 130.066696 116.570984 130.073227 17.059301 131.049103 11.658147 133.066666 51.385941 133.100098 96.771324 135.116852 22677.386719 135.126236 86.288597 135.131287 135.894302 135.473297 21.312189 136.040634 20.122543 136.17659 18.914309 136.945877 23.874039 143.0495 215.90863 146.034363 59.530247 149.059769 87.716568 149.133759 52.510838 158.062225 43.239468 161.059326 75.589729 163.059341 34.827812 164.143112 86.497581 176.070084 55.216164 271.167206 60.463032 283.158752 45.879318 283.169159 128.246231 295.169342 897.054016 312.19577 421.737274 312.237 61.011578 313.171265 12.448359 313.179321 852.179077 330.206024 597.100037 331.203033 47.10799 END IONS BEGIN IONS TITLE=CCMSLIB00016265320 PEPMASS=473.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3 INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265320 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265320 SCANS=1386 42.033875 87.984848 53.03886 47.990925 69.045486 492.829315 70.065987 154.610947 80.049812 81.38652 81.044075 46.394711 82.065544 267.291656 84.081802 160.830536 89.038216 73.320946 94.065842 115.716354 96.054764 149.834152 106.052399 33.307175 108.043686 56.048534 108.057709 42.072468 110.083893 52.063816 111.066826 144.915207 111.089989 102.020432 112.078293 64.643463 116.04985 422.417236 118.065704 53.625271 121.075951 237.090866 123.065964 50.507168 124.087341 52.216553 125.08242 165.575363 126.102867 64.372726 136.089066 52.741352 137.058456 58.58786 137.082352 539.493347 139.061035 211.735779 143.058105 29.301134 144.067596 149.487366 149.071762 71.97847 149.081253 147.564697 151.06105 161.44574 153.077759 236.991425 157.075684 299.048767 158.084015 1598.017944 158.092987 30.554697 160.093552 51.935787 165.076599 490.483032 165.089706 24.436134 166.099091 40.50013 171.081543 79.541138 175.060547 58.34433 175.097443 155.189896 176.081146 49.942474 177.112946 397.435242 177.118683 49.039757 178.120636 256.973663 182.067184 116.33046 183.080795 36.771275 183.0896 53.043285 191.092789 167.58548 192.125076 27.89834 194.0681 125.061974 194.140823 77.10257 199.075684 49.107292 200.082611 184.526367 203.092178 39.606014 205.107529 697.918518 208.082535 138.162872 219.085358 43.678532 221.1315 51.061356 222.1362 200.456131 229.143021 40.019466 232.118423 60.728878 234.09671 68.914246 236.115341 39.45108 239.081253 39.855236 241.109177 25.779377 246.098724 356.721252 246.10817 28.906389 246.170868 28.981352 257.138123 256.177612 263.125244 1370.896118 274.159424 54.192226 274.165894 69.297485 278.098816 35.606445 323.124725 97.414131 333.181732 49.258682 336.129944 674.97644 337.129272 1145.151489 338.139771 109.345543 348.143768 392.37677 349.151215 72.768929 350.134796 1569.579468 350.152405 166.656082 351.144104 2388.575195 351.159485 96.458824 351.170837 39.369728 352.140533 191.089615 361.12973 62.565968 363.145111 260.701752 364.151367 3063.685791 374.135681 111.285713 374.146149 61.546227 375.143158 802.41925 377.16333 161.533539 386.150879 76.279053 388.157867 31.59141 389.154877 40.742668 390.167053 49.675507 391.17392 276.846893 393.191345 289.815704 393.20105 31.615284 402.167969 450.399933 403.120758 32.114548 403.175873 4818.786621 403.201813 44.34568 404.204437 23.340548 404.518921 27.794571 405.177155 63.9557 405.192078 56.575161 416.217804 58.567898 419.191925 192.20517 419.197235 58.866051 420.202881 8877.71582 420.220978 81.050972 458.215454 37.346306 473.24173 1733.544312 474.226776 38.321224 474.248016 170.218033 END IONS BEGIN IONS TITLE=CCMSLIB00016265321 PEPMASS=256.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=339071-18-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=ONC=Nc1cc(Cl)c(N2CCOCC2)cc1 INCHI=InChI=1S/C11H14ClN3O2/c12-10-7-9(13-8-14-16)1-2-11(10)15-3-5-17-6-4-15/h1-2,7-8,16H,3-6H2,(H,13,14) INCHIAUX=ZTXADXBIGLLOFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265321 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265321 SCANS=1387 63.022846 120.359306 90.033203 381.786926 92.049927 454.728455 117.044701 1483.057495 119.059624 658.212219 126.010895 441.257202 130.063889 52.377201 138.012375 150.021088 140.026123 359.585968 144.055283 60.888309 145.061127 217.891922 152.014572 430.523499 153.021378 8369.092773 154.029175 14339.078125 154.042984 162.67926 155.018173 246.842667 155.240067 45.464523 158.071854 147.874466 167.038254 172.012665 168.021896 69.53875 174.103546 188.120392 177.023392 73.566284 180.032074 6378.77002 181.0401 18116.015625 182.029861 646.996216 182.052551 58.270115 182.068283 64.271759 183.037216 1329.339966 195.054962 84.689201 204.112244 85.658333 208.065582 127.96122 211.062195 112.879402 238.075363 1740.762329 239.071991 135.398254 239.082199 5976.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016265322 PEPMASS=611.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7823213 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(NC(=O)CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3c[nH]c4ccccc34)C2)CC1 INCHI=InChI=1S/C29H32F6N6O2/c1-38-6-9-40(10-7-38)37-26(42)18-39-8-11-41(23(17-39)14-20-16-36-25-5-3-2-4-24(20)25)27(43)19-12-21(28(30,31)32)15-22(13-19)29(33,34)35/h2-5,12-13,15-16,23,36H,6-11,14,17-18H2,1H3,(H,37,42) INCHIAUX=VLRVVUDZDAUZRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265322 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265322 SCANS=1388 42.034386 49.099236 44.04932 55.010498 55.019135 26.718967 56.049744 218.868317 57.033318 27.154694 58.065174 583.521118 59.060295 50.005951 70.065125 294.834045 70.072388 35.195507 71.060455 160.268768 72.080513 99.90033 80.672966 17.322687 82.065575 141.527603 84.043983 36.542095 84.06871 176.054214 85.075783 231.16394 87.090508 155.569138 87.111931 13.262891 95.060417 33.796829 95.066505 12.163418 97.064423 23.402599 97.075874 423.998383 98.059387 34.618771 99.055222 166.355072 99.09211 574.429565 99.099976 31.537512 101.107712 268.789337 106.065636 32.313023 110.059158 47.295689 110.08493 58.665916 113.070488 252.705109 113.107353 238.738434 114.085304 19.391211 114.102676 2829.844971 114.11618 33.575504 115.054741 23.129625 115.102348 39.484158 118.064697 124.35923 123.055664 18.999542 123.081161 14.005712 124.086853 29.720335 128.059311 25.939968 128.11911 71.54866 129.071274 67.036469 130.064743 493.609955 139.076431 16.463251 144.08046 47.615536 156.08046 333.725098 156.112534 326.417786 157.080383 20.673887 169.077209 22.247524 170.059814 48.140022 170.086166 58.507679 170.095215 15.435887 173.069794 16.793648 173.137726 11.000064 180.082993 35.002975 183.097626 22.378983 187.085861 19.952185 197.107315 119.428032 228.149002 167.601334 235.094788 16.399601 241.009766 44.071522 254.127747 39.155495 267.118774 14.518996 284.048523 10.562978 297.13208 11.588468 298.056122 14.983035 298.067352 142.750092 307.185455 19.330225 325.074158 43.076256 325.081055 26.819004 325.161835 15.187528 337.077332 39.152264 341.07074 23.019329 367.200684 20.410955 380.081635 18.41156 394.099182 24.235186 425.108459 153.109879 425.124603 26.142088 437.101593 25.200325 437.115784 37.958786 457.190155 16.210821 466.135345 48.245705 468.14798 300.337463 468.15448 130.760757 468.172913 14.250895 469.137878 20.228357 480.183502 20.211811 482.189453 18.506172 482.202301 13.677409 494.137878 24.30298 511.158905 12.803238 611.254395 388.286865 611.25946 128.832199 612.242004 55.126595 612.249207 12.794259 612.26123 156.451889 612.274231 16.195499 END IONS BEGIN IONS TITLE=CCMSLIB00016265323 PEPMASS=349.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Verinurad [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24) INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265323 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265323 SCANS=1389 59.049435 37.550797 70.991684 69.45578 81.069168 20.892033 85.010475 81.537498 110.007568 481.159821 123.014 192.669098 153.058395 51.132336 165.069046 63.789162 166.063965 54.514591 178.064514 106.837257 196.01886 123.346603 202.065308 111.104485 203.072098 218.868942 219.091293 52.686821 222.038788 83.393921 229.076645 1522.019043 230.072372 88.493187 235.043579 177.7099 236.053879 913.454407 248.042618 132.332565 261.048096 5259.171875 261.067566 62.194546 262.987366 13.122409 263.04483 204.078751 263.063782 35610.195312 263.080841 252.440338 263.805084 19.364553 264.241974 28.234102 264.263275 14.419638 264.316895 15.091468 264.348022 18.73313 264.501129 33.736103 264.666046 14.349226 264.811737 32.049538 265.057587 304.790222 349.101715 389.386536 END IONS BEGIN IONS TITLE=CCMSLIB00016265324 PEPMASS=500.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Beloranib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C INCHI=InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3 INCHIAUX=ZEZFKUBILQRZCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265324 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265324 SCANS=1390 33.529491 33.162022 39.023304 53.784649 41.038227 68.721596 42.033905 838.868591 44.049782 4053.597168 44.05497 143.841843 45.057693 1694.503784 45.064892 35.206871 46.069756 94.804062 55.05505 42.68811 56.049988 709.411804 57.05748 755.105042 67.053894 166.039474 69.070328 225.422592 70.06543 2288.43457 70.072342 20.008781 72.04673 22.278728 72.054153 39.061192 72.080917 30094.667969 72.090538 284.195679 72.094727 21.237833 72.838234 21.391468 81.070129 141.9086 91.053917 202.802795 99.081512 72.46283 103.055496 43.781746 105.068405 103.70089 109.064499 183.97966 111.081917 69.618584 115.054474 47.136787 117.069237 158.924698 119.08622 100.380737 121.063828 65.512207 123.079422 51.192711 131.047821 133.559509 131.0849 139.327301 133.063034 48.920444 135.08107 117.343018 137.09523 63.187489 139.07576 161.8246 145.064911 220.050369 147.043564 86.651337 147.079651 99.058891 149.096039 115.832085 173.058945 770.565125 175.076477 56.105743 190.085052 68.823425 191.070923 151.368835 218.116714 142.148468 236.128372 1990.265137 237.138733 78.94297 237.146225 34.108006 500.301178 11387.098633 500.324738 64.640396 501.916168 13.66339 502.242706 20.885696 502.531372 15.773468 502.645569 16.308416 502.70932 17.055323 END IONS BEGIN IONS TITLE=CCMSLIB00016265325 PEPMASS=384.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trecadrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc12 INCHI=InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3 INCHIAUX=BHVGOYREXHCFOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265325 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265325 SCANS=1391 55.945724 13.518278 65.038338 288.181854 67.054474 102.8367 77.038277 50.278408 91.054199 12690.527344 91.060654 64.887421 91.065216 156.216721 91.069267 11.793988 91.958038 21.686625 103.053886 913.897461 103.060966 56.499126 115.05423 831.201172 117.070129 279.044281 127.05529 59.490131 128.06189 109.962914 141.069839 2008.650146 141.083511 50.697433 148.113297 38.86298 153.069885 109.192749 154.07869 119.679939 155.060333 15.252582 155.080338 21.598427 165.070251 85.382118 178.077972 1430.186035 178.088638 25.765776 179.086853 15.963752 179.155014 15.034228 189.07019 96.600296 190.079712 115.600113 191.085876 2244.286377 202.077545 100.078697 203.085724 997.973145 204.093399 5627.90625 204.111755 50.449848 204.125641 19.482786 205.092194 41.126663 206.104767 18.519554 217.103012 274.30722 217.108719 19.478212 219.073105 11.231741 219.082779 59.33931 219.116898 29501.558594 219.128647 14.301599 219.134323 130.350494 220.107681 19.919392 220.141754 46.238888 220.235458 14.597326 220.26973 23.08473 220.279938 10.358166 220.723572 15.137188 220.769226 13.76687 221.129745 47.218658 END IONS BEGIN IONS TITLE=CCMSLIB00016265326 PEPMASS=439.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pranazepide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32) INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265326 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265326 SCANS=1392 29.406826 10.449535 77.040016 153.466858 89.038635 2663.326904 103.054672 579.112122 116.049377 4242.450684 127.331421 38.073689 128.050034 123.037155 130.065109 4145.621582 131.06044 122.366562 134.040161 292.222321 144.044296 17436.505859 144.061111 256.187958 158.061356 686.511047 224.082718 86.816719 251.078766 190.670593 251.098633 84747.078125 251.117752 984.308411 251.333847 27.064398 251.412155 53.90836 251.567123 70.778801 251.850647 13.146749 251.881317 39.972134 251.938141 24.03653 252.061844 27.745863 252.081985 121.724457 252.114975 151.294128 252.132629 56.027866 252.217682 27.100929 252.295883 33.651394 253.0401 35.458824 253.179779 34.90836 260.091492 54.93623 277.07782 684.459595 278.076935 97.063774 278.110199 143.035904 278.804291 18.642103 279.075653 69.807434 279.093018 43349.886719 279.113403 307.573395 279.586334 22.110218 280.389832 27.605574 281.076447 122.439789 292.076263 38.770275 296.120239 342.695129 297.120728 119.110847 378.143311 125.58371 394.135651 1715.485962 422.132629 1023.393921 END IONS BEGIN IONS TITLE=CCMSLIB00016265327 PEPMASS=461.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pranazepide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32) INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265327 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265327 SCANS=1393 40.461105 11.0 82.815994 11.0 109.10112 80.0 140.872391 11.0 145.730484 11.0 150.193192 11.0 256.470551 11.0 257.0242 11.0 281.098419 104.0 318.096161 155.0 381.789062 11.0 382.587372 11.0 403.977112 11.0 408.738831 11.0 416.728455 11.0 452.034515 11.0 458.051666 20.0 461.145447 72.39109 463.919159 11.0 629.644897 11.0 786.105896 11.0 888.32666 11.0 896.47168 11.0 1044.802856 11.0 1074.16687 11.0 1115.657837 11.0 1193.694336 11.0 1211.165649 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265328 PEPMASS=529.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=152191-69-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3C4C1C1C2C3C1(Br)C41OCCO1 INCHI=InChI=1S/C27H33BrN2O4/c28-26-21-18-22(26)20-23(27(26)33-12-13-34-27)19(21)25(18,20)24(31)29-8-5-11-32-17-7-4-6-16(14-17)15-30-9-2-1-3-10-30/h4,6-7,14,18-23H,1-3,5,8-13,15H2,(H,29,31) INCHIAUX=UFXPVXIUMFFFED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265328 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265328 SCANS=1394 55.017952 388.551636 56.013554 636.644836 56.049881 1724.748047 58.064907 1285.034546 73.028099 519.67865 77.038292 570.226624 84.080826 4369.069824 90.045563 186.007599 91.054367 1099.08728 93.07061 110.483398 95.011879 143.638535 97.028137 284.309448 98.096649 310.347015 99.043175 548.166931 102.046059 820.051941 102.094772 90.107315 105.033379 1424.008911 105.069725 344.897614 106.06456 234.933975 106.948372 256.361389 107.049126 4805.171875 109.064247 233.225998 110.0951 242.194504 112.113297 616.517883 115.054153 611.973145 116.062866 256.399017 117.068588 904.613586 118.041237 364.903076 118.063866 106.67952 119.085503 515.022095 120.080879 116.642426 121.028061 152.640793 121.065155 722.272339 127.057228 175.850449 129.033371 1160.54248 129.069977 1046.50061 130.040863 1163.529541 130.06488 125.29071 131.048157 1253.505981 132.92836 392.707581 134.060043 513.939514 139.039139 568.083618 142.041611 234.032288 143.049057 1249.512207 145.063995 1123.137451 147.08049 2556.23291 149.060745 632.490051 150.939362 144.000214 157.027954 1561.824463 157.0634 418.123871 158.059814 854.427551 159.080521 133.307281 160.045761 213.349319 160.074524 88.814941 162.055145 779.532776 162.092056 265.695404 167.072952 122.801453 172.075302 262.201202 172.083069 102.47937 173.059036 1092.432983 174.067352 2101.793701 174.088791 375.505524 178.950943 342.763336 180.96431 201.06041 182.941727 250.278595 184.077164 152.448257 186.091278 1048.875122 190.085617 764.954407 190.122955 591.345154 192.138489 2047.857178 195.078278 157.664642 197.093948 94.641228 201.054718 2496.581299 202.085876 173.487503 207.078812 277.29187 208.959763 863.274536 209.097122 382.175812 210.956787 533.577271 213.116196 100.343094 214.086945 657.092407 216.101257 420.707794 219.080734 451.923431 220.959213 263.563965 221.09729 167.767334 228.099777 113.05175 234.939682 143.630844 236.083298 247.443069 236.956039 153.413315 240.986847 90.967606 245.061401 455.000061 245.102478 126.998764 247.179642 182.292053 252.985306 145.254761 254.981659 221.469391 258.111664 668.458496 260.126801 196.536423 263.070282 1619.057251 265.085297 666.608032 275.105469 158.903 280.980774 454.366394 281.115875 399.550507 282.979706 116.293289 286.100647 141.365311 291.100189 89.521896 291.995972 358.079803 292.135345 684.834412 296.007233 127.909218 303.125305 516.805542 307.095886 238.752548 307.131714 89.82473 315.001099 87.331612 320.127106 1683.70813 321.116272 94.205299 322.146942 303.400452 338.039154 547.513062 342.994934 123.636665 345.010284 151.734192 364.156647 1354.245605 377.221222 434.115356 402.052917 267.324371 406.224976 89.799652 446.079865 160.378952 449.241241 1490.499146 457.153748 145.879959 485.150269 290.27243 529.169556 17592.398438 530.202637 219.095276 531.167358 10535.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016265329 PEPMASS=288.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=procyclidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265329 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265329 SCANS=1395 32.898788 22.468269 39.022961 204.522552 42.034088 2287.538818 42.58189 12.26116 55.054501 3026.615479 56.049648 1051.615601 57.069599 74.388168 65.038193 89.996101 67.054703 657.632202 70.065918 88.355347 72.080788 45.343475 77.038849 85.49128 79.053978 742.259521 81.070732 298.073456 82.065521 374.525513 83.974197 64.008255 83.982353 36.757435 84.018524 60.36697 84.069176 103.955383 84.080688 99138.40625 84.091736 1933.689087 84.098175 56.10516 84.16494 13.260015 84.346779 187.284912 84.351845 122.789276 84.47049 16.428013 84.582001 22.025076 84.606819 12.616096 84.62101 20.274412 84.65226 17.53194 84.714096 24.345755 84.73735 40.079735 84.797859 17.440586 84.83358 25.185629 84.952965 28.922756 85.168671 13.079194 85.876472 15.72251 91.053925 1749.663818 95.085442 499.622131 105.069984 275.148956 107.050087 162.809845 117.069717 973.215942 121.101089 71.960686 129.07045 187.176392 130.074203 45.883995 143.083435 125.556313 143.090836 48.596027 270.22348 408.639893 271.22522 67.45507 288.232666 265.174622 END IONS BEGIN IONS TITLE=CCMSLIB00016265330 PEPMASS=296.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pitolisant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1 INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2 INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265330 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265330 SCANS=1396 41.025646 42.430096 41.038692 280.030579 42.034588 345.442749 44.049629 637.604065 53.039642 127.046829 55.05431 2796.060303 55.062717 88.948631 56.049225 540.105103 59.048927 71.041351 61.465206 25.302963 65.039597 105.069931 67.055229 145.0737 67.060135 74.375038 69.07 1255.531616 70.065247 3905.266113 70.071251 57.794926 70.076683 57.288712 72.081017 95.174561 82.065224 66.765617 83.072914 256.637634 84.080849 1351.169922 84.090668 81.134872 86.095665 240.35202 89.038162 315.071228 96.080864 515.456177 98.053497 43.264786 98.07592 23.374544 98.096359 39617.941406 98.108826 307.80249 98.382721 39.354057 98.388947 13.53403 98.62178 28.891283 98.842567 23.842089 98.876266 14.765956 99.001244 46.200737 99.141693 25.585384 99.355499 13.631808 99.703674 24.79402 110.094086 34.945152 115.055496 77.77417 117.068115 57.428795 124.112198 61.016239 125.015114 9080.352539 125.028442 99.204803 126.127861 8908.5625 126.13958 18.072861 127.012459 508.722198 127.017715 31.591887 139.029495 25.187525 144.139206 13.70792 151.03067 83.633804 153.047607 413.881134 155.044189 25.584906 294.161407 47.860687 296.161896 52.678802 296.177917 11629.764648 297.198608 87.737198 297.438446 11.377623 END IONS BEGIN IONS TITLE=CCMSLIB00016265331 PEPMASS=353.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=triflupromazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2 INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265331 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265331 SCANS=1397 42.033695 617.494385 44.050308 184.682709 56.050053 305.36087 58.035511 10.622878 58.064957 35180.382812 58.073757 279.173889 58.285702 46.023525 58.460773 19.691484 58.727207 12.23146 71.072701 446.586395 84.080536 62.024044 86.096184 17183.875 86.106537 172.902573 106.064789 141.979736 115.053276 35.228531 117.06694 129.502609 127.037933 57.836353 148.034439 38.249516 168.087738 25.558956 212.04567 81.166748 230.078796 117.516808 248.068665 828.512024 260.034515 112.537529 262.050323 729.262878 267.033936 159.770859 275.083038 22.215057 275.090851 53.963379 280.040741 4405.689941 281.052643 52.777733 282.034668 51.220684 308.072723 929.55127 308.087769 55.285809 313.109222 30.607431 353.130341 1284.871948 END IONS BEGIN IONS TITLE=CCMSLIB00016265332 PEPMASS=381.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Coumetarol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3 INCHIAUX=BUCJFFQZPGTGPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265332 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265332 SCANS=1398 65.040886 54.737534 77.039223 52.85965 79.052521 36.892277 89.037407 57.456673 91.055206 91.556961 93.033424 145.83049 95.048988 44.305641 103.054665 98.904388 111.045471 49.532574 115.054268 1687.997925 115.059875 105.575439 119.049812 48.407612 121.02832 1466.101196 128.061676 35.201397 131.048721 411.93103 133.026627 55.902542 143.048782 884.644409 159.043701 154.032623 163.038864 1565.372192 175.039841 28.720299 187.039154 1664.044922 187.052261 24.936068 201.055328 82.76622 219.06572 401.148865 225.079971 51.567444 349.07019 50.698921 END IONS BEGIN IONS TITLE=CCMSLIB00016265333 PEPMASS=467.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162192 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1N(C(=O)c2ccccc2C(F)(F)F)CCOC1(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H19F5N4O2/c1-14-21(11-30-13-28-12-29-30,18-7-6-15(23)10-19(18)24)33-9-8-31(14)20(32)16-4-2-3-5-17(16)22(25,26)27/h2-7,10,12-14H,8-9,11H2,1H3 INCHIAUX=VXJBCDNRWKMNNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265333 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265333 SCANS=1399 70.039726 443.525116 70.050034 31.296614 70.065315 190.646484 98.058426 112.151062 121.0457 132.351227 127.035774 1399.311768 127.043915 82.830864 130.028976 698.143799 130.036026 89.70034 139.034531 99.115845 141.050385 243.140594 145.026077 2441.726074 145.040039 35.275703 150.035553 690.190125 152.029587 201.098892 164.039337 35.896091 165.049957 149.186844 167.066986 155.323654 173.020645 18845.595703 173.030563 102.970169 173.05072 35.894707 174.114487 17.537769 174.412125 14.59421 174.66185 16.88731 196.056503 275.946472 208.092407 706.732239 216.064743 397.180756 217.047195 1677.831665 226.103973 201.16832 234.080215 121.076035 234.085052 156.736343 258.07254 314.11618 271.078888 199.753448 271.086426 75.342194 284.08783 66.949371 354.09082 34.08083 378.112701 76.557526 398.117889 2247.7146 447.146149 214.010208 467.150238 1557.57251 END IONS BEGIN IONS TITLE=CCMSLIB00016265334 PEPMASS=505.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3265234 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1 INCHI=InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26) INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265334 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265334 SCANS=1400 80.048088 91.252617 95.034752 252.714081 104.049446 839.131653 105.044052 2754.651611 107.059959 302.864349 108.044525 3521.977539 110.059196 507.483643 120.069931 334.193665 123.054504 562.125366 125.069839 1051.531128 131.060394 1247.211304 131.07077 114.030891 132.04393 275.549866 133.075714 215.759399 134.047256 542.591736 135.05484 1075.130981 135.059738 132.697433 135.091156 1213.370972 137.070786 29292.755859 137.08429 152.316666 138.046341 45.303089 138.116714 11.390249 146.061768 216.145706 147.054932 4418.284668 149.071106 13007.507812 153.081345 180.024628 163.086456 25677.943359 164.310089 39.413143 164.540894 12.038915 168.069397 7514.614746 168.77951 13.331795 183.092377 10910.611328 185.445694 49.247044 204.080322 1661.44397 204.088974 77.597603 244.98439 3566.174561 246.981934 2131.22583 256.984039 565.981689 260.994537 154.285294 270.99646 162.434448 281.991547 729.798096 283.000214 926.061584 283.989105 135.127762 303.005707 957.143188 324.891632 335.667999 335.902466 7075.435547 337.900146 7460.585449 361.917389 525.961914 363.915192 993.209473 419.525543 35.78685 485.981354 19062.986328 486.00766 90.868538 487.978943 20003.646484 489.939789 27.831408 505.987396 18182.980469 506.016724 120.108994 507.985046 20407.482422 508.641235 43.491055 509.398315 54.683147 END IONS BEGIN IONS TITLE=CCMSLIB00016265335 PEPMASS=352.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=182563-08-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1 INCHI=InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26) INCHIAUX=MDMJLMDBRQXOOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265335 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265335 SCANS=1401 39.023617 180.106903 41.038277 148.251389 42.034252 1046.053955 44.049648 1899.41272 44.056416 12.381053 53.038502 281.69458 53.046509 35.729691 55.054276 9639.537109 55.060925 150.195175 56.049286 260.437592 58.0653 231.727615 67.04261 46.748684 67.053116 267.668182 69.069862 830.223816 69.074066 67.071892 70.065247 9819.324219 70.074692 177.247772 70.676071 15.136133 71.062683 42.808266 71.084724 33.574131 72.081108 35.109749 75.022736 69.889229 77.038345 23.907429 79.053284 38.060883 80.048859 28.115385 81.057159 379.74057 83.06855 60.755714 83.072769 704.282104 83.083145 111.988869 84.08168 24.047379 94.064774 510.249451 95.029099 564.059265 96.081055 3587.303955 96.088844 30.058496 97.018654 18.605833 97.984993 36.057526 98.096336 26085.441406 98.10788 191.757919 98.24189 13.996047 98.295166 13.015865 98.474396 17.026424 98.671761 12.851409 98.732185 17.214272 99.080818 18.892828 99.092812 62.235271 108.079063 51.636658 110.096741 51.175304 113.039154 150.694214 118.065834 27.587187 122.059532 193.959732 122.095894 29.681211 123.02404 5000.739746 123.035988 359.947937 123.046318 34.968502 131.059509 60.893124 157.075485 12.488388 169.081085 49.57933 170.094635 19.533142 182.096115 58.883007 182.100861 51.161068 185.10791 35.784267 197.107178 66.939781 200.106277 68.927994 231.090729 34.651718 243.092407 893.333008 255.085983 22.726885 255.094559 262.95224 267.089722 34.881645 281.105652 47.787369 282.112427 37.972797 291.131561 75.958183 293.10791 198.214249 293.119324 39.518215 303.130432 58.084629 309.136932 33.36866 309.144867 66.986481 310.142303 46.040436 321.125885 27.27478 321.140076 1671.660767 334.173828 94.545113 335.176636 15.410776 351.174133 21.149099 352.172272 36.380901 352.182373 5118.092773 352.193939 121.495514 352.221069 33.294693 353.182434 11.39054 354.18335 73.903809 355.504089 15.359468 END IONS BEGIN IONS TITLE=CCMSLIB00016265336 PEPMASS=488.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Y1 receptor antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C28H33N5O3/c1-19(20-14-16-23(34)17-15-20)32-26(35)24(13-8-18-31-28(29)30)33-27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,19,24-25,34H,8,13,18H2,1H3,(H,32,35)(H,33,36)(H4,29,30,31) INCHIAUX=AOUQZUZEYSDMEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265336 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265336 SCANS=1402 43.028851 62.197041 51.022095 103.81472 53.039314 30.606096 55.029053 127.007462 59.047459 134.276764 60.05558 149.656281 63.555172 23.742504 68.049179 63.145985 70.058228 19.472958 70.065063 9927.50293 70.073845 86.735596 70.082535 22.69368 70.919334 18.470522 71.049461 441.047424 72.080429 1130.451904 73.06353 97.728737 77.038651 954.210876 78.034012 66.636772 79.053482 43.469715 80.049034 99.212845 85.075478 181.069977 86.071518 94.726913 87.079781 161.217834 87.092056 27.145048 91.05394 1127.917236 93.069679 2253.005615 93.076843 73.412674 95.060257 1282.894409 95.065315 59.056549 96.057411 27.693544 97.075562 1554.104004 97.084671 33.443447 98.059982 2990.254639 103.054176 1420.437256 103.061852 27.673388 106.06472 466.296417 112.086617 5671.141602 113.070389 563.203552 113.082909 64.833466 113.096657 47.364544 114.096756 36.115517 114.102364 2304.505615 114.112396 60.095478 115.019478 29.930664 115.086327 5061.683594 115.099754 76.505615 116.07045 79.196259 119.046761 26.108171 120.961952 56.325115 121.025871 21.115814 121.03994 43.853661 121.054817 57.217831 121.064629 29473.847656 121.077492 251.930618 121.904343 12.660386 130.097107 1009.715576 130.112839 29.858833 134.059158 801.684692 139.097565 101.328949 140.080704 295.564728 141.064026 48.417801 152.061386 295.213196 156.122192 14.810029 157.108459 1661.670654 157.117401 55.584969 157.126556 67.503593 158.092072 159.29863 158.106308 63.386581 165.069138 269.442596 166.077042 159.309464 167.056534 26.669767 167.085358 11080.301758 167.100525 123.196014 174.135239 152.250351 211.121841 38.042873 211.126175 37.168285 212.106964 4366.786621 212.121292 54.064899 248.144638 61.796635 264.139618 113.087181 265.141418 44.482323 265.170044 56.081768 277.168182 83.121964 290.165314 80.893784 291.148682 56.446732 291.153564 138.909958 292.133514 62.443024 292.154449 77.753426 294.194427 250.759872 295.182709 17.467197 306.160065 1465.386719 306.172302 25.578007 307.188812 101.220917 308.161346 15.433756 308.201355 31.544064 309.149475 38.119587 309.159576 2601.136475 309.183899 28.482197 323.177094 28.085533 323.186371 107.014847 324.187439 24.485601 326.189026 99.418694 333.171997 113.426582 334.154755 1924.795532 334.168854 19.799835 334.179413 45.577251 350.199524 200.033539 351.182373 1929.63147 351.195282 56.629082 351.199585 12.535033 352.182129 111.126854 352.204193 66.393257 368.208374 2647.77417 370.343872 16.208673 488.265594 1880.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016265337 PEPMASS=479.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="triamcinolone acetate, Foamix [CCS=215.893]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3 INCHIAUX=XGMPVBXKDAHORN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265337 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265337 SCANS=1403 43.017857 1619.122559 43.023655 65.251564 55.018723 206.171936 69.033562 168.111313 69.070496 74.521698 71.049583 79.391312 77.040001 164.475754 79.054047 152.417725 81.032509 105.025513 81.069885 216.177643 83.048981 118.696068 91.054283 254.963364 93.069031 285.449951 95.049248 101.165817 95.085327 290.943237 97.028046 876.186584 97.064743 60.196209 99.044136 245.314606 101.023026 355.362305 104.062325 66.210861 105.069511 813.490356 107.04911 179.812836 107.085815 279.358704 109.06469 471.375183 111.044418 58.64299 113.020035 82.301666 115.03849 70.355072 117.069252 183.990082 119.085121 189.683807 121.064552 1702.937134 123.080574 183.676437 125.059677 294.088928 128.062302 103.64035 129.069626 124.921829 130.076553 142.084183 133.064774 234.37529 135.044144 56.797123 135.080704 730.08075 137.058609 104.162788 141.051605 67.993126 141.070679 173.515182 141.091385 51.171894 143.084549 334.241547 145.063629 465.313171 147.07988 1318.143677 149.059921 88.403893 151.07489 349.302521 155.087387 117.50132 157.050919 56.593369 157.065353 47.30468 157.101135 52.501987 158.072952 260.561798 159.080719 677.898071 160.050934 59.145802 161.061386 281.807404 161.097076 332.158569 169.063797 106.260384 169.084396 95.624733 169.101715 92.791611 171.080292 613.363708 171.117538 52.81443 173.095535 458.738861 175.076248 71.718315 179.086716 45.701664 181.064301 53.026573 181.100815 192.241257 185.095917 439.295471 187.075485 455.360718 191.085159 55.711582 196.086349 57.222019 196.124832 61.050411 197.0802 54.048725 197.096222 266.766785 197.13092 110.182846 199.112549 135.407211 201.091553 51.682167 205.087173 48.046356 207.115204 53.707638 209.097366 241.888794 210.100967 360.63327 211.111328 116.890396 213.094528 94.155083 213.127899 936.920044 219.113251 80.023323 221.09462 65.964256 223.111084 380.379944 223.148544 116.682884 225.093414 138.689545 225.121643 51.279606 225.127853 928.576599 227.105164 53.366055 233.133652 58.77076 235.110733 371.203339 237.090683 125.013901 237.121429 52.548851 237.128357 496.494598 239.105591 86.794807 239.142059 274.231018 241.122681 137.612274 243.115173 109.847336 246.10318 21.539845 247.143829 52.681362 249.127151 265.985779 251.102707 55.402393 251.11058 66.063377 251.141129 342.384827 253.125351 182.907684 253.161972 99.476936 255.135529 123.009727 259.109985 81.3713 260.118347 264.902466 261.127747 307.430573 262.101257 59.541023 263.143799 502.869965 265.123291 107.999931 265.159882 280.622986 267.137512 87.209312 267.143005 69.594345 269.155365 129.918411 275.142944 787.546814 277.119476 39.331676 279.137695 399.815979 281.150208 202.662903 285.125519 142.349075 291.136139 138.607208 293.118896 101.602043 293.153961 890.275757 293.167328 82.065338 295.134613 94.066658 303.138306 442.726837 311.1651 497.456146 321.148956 952.116821 339.150818 62.439568 339.158997 451.191376 341.151886 113.94223 353.172241 139.551712 357.161896 112.361931 357.16925 63.11301 363.158691 81.016876 381.167816 83.321686 399.175537 233.946091 END IONS BEGIN IONS TITLE=CCMSLIB00016265339 PEPMASS=391.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL474653 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H26N2O3/c1-24(25,17-27)23(28)26-21-11-13-22(14-12-21)29-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,27H,15-17,25H2,1H3,(H,26,28) INCHIAUX=WBVDDJXRYCKCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265339 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265339 SCANS=1405 27.983789 42.823597 56.04953 6411.874023 56.05867 88.734123 57.033588 1954.529297 58.065258 282.65094 74.013115 18.705173 74.026741 20.548193 74.04863 35.546661 74.059891 36540.730469 74.07032 404.989655 74.308578 66.502243 74.313995 38.990841 74.416595 26.365534 74.647705 11.875185 74.747482 23.388926 74.899849 19.082815 75.056602 72.293663 102.054565 81.360481 103.054192 242.382919 109.051682 31.355114 153.069778 67.202538 165.070084 158.946304 166.076202 420.589417 176.071152 78.018166 178.077179 32.37838 179.086029 117.965256 181.100632 794.707214 181.271912 19.47105 356.161774 104.71804 END IONS BEGIN IONS TITLE=CCMSLIB00016265340 PEPMASS=459.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=astemizole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31) INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265340 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265340 SCANS=1406 55.06197 95.970345 67.058807 86.991112 77.04348 188.241241 79.057518 994.476868 83.032707 116.373573 84.083496 196.065811 91.055626 70.155052 96.082695 1742.494385 96.088448 15.476642 103.05497 448.449982 103.06414 103.902962 105.071335 5118.58252 107.087372 138.861954 109.046074 4627.831543 117.070175 92.83213 120.058525 369.707794 132.080688 75.526794 135.080475 28976.054688 135.087936 45.447533 135.09343 253.809479 135.098724 169.468399 164.107071 453.889648 176.106186 445.341034 199.111115 729.169617 216.138672 520.08905 218.154266 8986.40332 218.167603 49.66153 229.143341 411.204437 242.108612 324.062683 280.127472 88.866615 288.151306 38.989281 308.156006 1775.578613 459.256531 3568.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016265341 PEPMASS=354.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Intepirdine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1 INCHI=InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 INCHIAUX=JJZFWROHYSMCMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265341 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265341 SCANS=1407 56.057549 123.50956 68.054276 331.768829 70.069893 956.770752 77.041977 147.653854 97.011909 355.717102 102.048386 567.703552 115.05555 104.953842 116.050308 240.236023 116.063835 151.472046 117.058235 718.443176 117.069687 31.051027 129.045013 93.796249 129.057541 6070.919434 142.064896 275.087799 143.060898 493.851074 143.073196 1639.062744 153.05661 277.523071 155.060089 3820.5271 158.08374 1183.022461 168.068466 547.082336 169.075745 3075.32666 170.083908 10343.950195 170.093811 265.136475 171.053131 407.85556 186.078796 241.198883 196.100769 94.319328 205.088898 412.096466 232.100143 527.203369 269.048767 180.069412 270.051056 98.17598 285.050598 102.578613 285.071716 305.81427 296.04892 111.585487 296.062164 1308.326172 297.068756 1687.481201 309.069611 805.026978 311.085052 46614.574219 311.106018 351.929871 313.234161 29.314821 323.087372 91.009377 325.101227 226.926682 325.110138 59.004509 326.103821 94.347099 335.083954 120.48143 337.10199 347.592499 352.111847 766.47699 354.127228 5815.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016265342 PEPMASS=474.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taltobulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 INCHI=InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34) INCHIAUX=CNTMOLDWXSVYKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265342 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265342 SCANS=1408 29.318188 42.063492 32.891003 16.628128 42.045376 114.68187 44.495815 16.02257 46.038845 93.328064 56.056068 156.603653 67.058548 151.609283 69.03923 23.463436 69.074921 185.698349 72.049019 138.834412 73.080429 37.304123 84.083862 804.730469 85.0681 592.418213 86.099228 2476.930176 86.110596 56.02874 91.056953 1754.606323 91.066727 95.127075 95.087723 1326.228882 95.098404 56.605309 99.05854 109.760376 99.082176 63.118286 105.072151 144.773605 114.092155 743.24176 114.099213 85.785637 115.055717 56.988544 116.064079 45.87249 119.086456 1490.62439 120.097885 110.666641 123.080933 412.629944 129.071259 168.022675 131.085892 4177.045898 131.102432 22.09577 132.081665 226.482986 141.091614 438.017029 146.097076 266.249084 146.139038 46.999554 147.104614 2379.68335 147.402084 16.068987 156.126129 337.941986 157.134659 70.638794 162.018616 20.064863 162.048416 66.935753 162.062653 31.621506 162.100861 13.610393 162.105164 43.018002 162.11554 195.120224 162.127808 85809.0 162.143234 608.199829 162.151962 15.636285 162.207123 19.132765 162.226532 25.460953 162.234314 14.151732 162.308441 12.55032 162.412628 16.968557 162.497665 69.129662 162.507828 61.437649 162.74202 20.972569 162.796417 12.065924 162.933014 22.809008 163.000198 11.50045 163.102524 28.019373 163.121948 25.476068 163.419189 35.376324 163.454651 18.884418 163.48587 16.060646 163.745026 12.265983 163.919495 13.456835 163.959503 23.209007 164.40419 19.957701 172.133957 786.456726 173.722946 13.356394 183.111511 56.919003 184.121017 51.040508 185.128525 462.105042 244.170929 49.189491 259.219147 163.455475 275.211243 2536.217041 275.215027 39.353893 276.225952 150.924347 303.205017 292.718811 304.209991 158.488403 475.324615 14.41818 475.33844 15.010476 END IONS BEGIN IONS TITLE=CCMSLIB00016265343 PEPMASS=286.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=letrozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 INCHI=InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H INCHIAUX=HPJKCIUCZWXJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265343 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265343 SCANS=1409 63.029091 83.677986 113.039948 66.884033 140.04921 575.612183 150.046341 97.472229 153.059799 131.627365 163.054214 545.644043 163.071075 13.667534 164.048523 352.374298 164.061691 36.34848 166.063797 153.044159 177.057495 1073.803345 188.049805 108.990173 189.056473 451.660248 190.064835 16435.380859 190.079483 104.460838 191.0569 120.153954 191.138458 10.697156 191.462128 15.379514 191.56813 11.958831 191.602081 10.598208 208.076492 52.8111 215.059998 2883.493896 217.075592 12839.748047 218.07048 249.208084 218.109573 60.783009 218.528717 26.740778 END IONS BEGIN IONS TITLE=CCMSLIB00016265344 PEPMASS=443.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=V116517 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncc(C(F)(F)F)cc1)N1CC=C(c2c(Cl)cc(C(O)CO)cn2)CC1 INCHI=InChI=1S/C19H18ClF3N4O3/c20-14-7-12(15(29)10-28)8-25-17(14)11-3-5-27(6-4-11)18(30)26-16-2-1-13(9-24-16)19(21,22)23/h1-3,7-9,15,28-29H,4-6,10H2,(H,24,26,30) INCHIAUX=BMWVHVOIXZOJTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265344 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265344 SCANS=1410 56.055523 70.577835 82.06842 317.78476 117.059921 51.172421 143.011108 67.149223 144.079987 47.446808 145.051025 47.104046 146.021072 792.113037 146.027679 98.178009 152.024536 126.526909 156.080429 22.770855 160.07576 52.282429 163.048004 366.706238 164.031738 307.068054 172.076294 161.683701 174.033401 129.827118 178.042984 105.558014 180.021271 1128.595825 180.032486 86.114784 182.032715 11.019422 183.043549 69.011086 186.038574 46.336731 189.026535 5463.424316 189.039337 50.080265 191.091644 50.457756 194.034103 192.708069 194.03772 88.508286 195.04454 2253.385986 197.042191 500.982849 200.0457 44.049183 203.090256 17.710777 206.035629 460.562897 207.044601 1781.001221 208.039032 70.539505 209.041306 182.188614 211.039764 225.069748 214.061462 187.211945 216.054535 16.879051 218.053833 586.928528 219.11615 35.02668 222.051712 69.163567 224.048965 15.75171 224.071869 125.689819 226.035294 58.58363 226.050018 41.917889 226.062866 15214.767578 226.07663 25.301794 226.082886 96.058159 227.015305 25.410919 227.051514 35.077438 227.078629 66.758217 228.071182 170.157135 238.050247 44.835167 238.062561 4634.228516 238.077072 32.941841 250.051605 70.614326 255.089783 1663.684814 255.10051 26.679199 257.086426 318.65567 257.093384 38.582684 281.069061 1242.281006 283.05719 45.07922 END IONS BEGIN IONS TITLE=CCMSLIB00016265345 PEPMASS=579.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=C-82 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1C2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)C(Cc2ccc(O)cc2)C(=O)N1Cc1c2ncccc2ccc1 INCHI=InChI=1S/C33H34N6O4/c1-22-31-38(29(41)21-36(2)39(31)33(43)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(40)16-14-23)32(42)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31,40H,18-21H2,1-2H3,(H,35,43) INCHIAUX=KLGHKOORFHZFGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265345 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265345 SCANS=1411 42.045616 74.477562 43.039963 38.378227 44.060123 137.786163 56.057125 27.304585 59.067066 6203.693848 59.076183 88.540955 60.063389 39.710613 70.06884 37.448284 83.063797 127.81031 85.042625 1497.657593 85.048355 69.967621 85.08007 47.385563 87.057793 38.075081 91.056564 2471.71875 91.063469 103.545975 91.072609 41.620815 95.062927 37.840221 97.077423 299.91391 99.056747 90.033241 102.06765 33.177887 106.066086 312.789062 107.050331 305.879272 109.066917 28.609333 111.056648 456.835999 111.065048 50.71859 112.0886 37.150215 113.072693 46.431808 115.054047 56.092293 119.049637 101.168251 121.065086 114.148178 123.04454 46.769394 123.056404 157.59407 124.089531 36.339222 125.072037 162.047836 126.102875 47.71822 130.065491 158.959534 135.070496 26.217669 136.076172 53.935555 136.088364 33.242939 139.051346 37.881981 141.055496 29.846743 142.065262 8062.191406 142.073074 55.037426 143.060089 37.359764 143.073914 70.025162 143.082443 58.801968 144.079269 65.662643 148.075775 612.149475 149.10762 772.910767 151.0504 44.392437 152.080429 42.698769 153.06546 46.648182 155.059296 94.174362 156.080536 175.185257 157.076202 136.005112 159.091141 458.568726 159.10936 29.483801 160.07518 81.434563 160.088455 28.792471 162.091141 106.442711 170.09726 34.854416 171.090744 57.968105 172.076736 27.890423 174.091232 28.070936 181.084213 49.490952 182.060791 26.295603 183.092239 89.365913 185.071579 62.473751 185.103653 41.418877 189.102066 91.53344 192.11264 1053.36438 192.115295 30.846272 192.121506 41.145966 195.090149 34.782169 197.107162 95.661057 199.123657 27.149712 200.073502 43.714104 200.119888 30.339285 201.102173 78.753563 205.097794 63.699047 215.117538 26.197201 217.097534 250.186386 218.093323 28.653591 218.106171 55.708496 219.112305 147.070328 224.117966 38.794464 231.070953 31.057608 231.079971 29.117811 232.144638 1180.492188 236.115768 46.79985 237.126389 62.872078 238.10611 31.428629 244.141937 88.928062 245.087677 59.666016 245.092453 445.585846 246.121765 101.55899 246.127151 37.583336 247.126328 35.328407 248.107162 196.66806 249.118942 54.952656 249.131348 27.819115 249.139648 113.947609 250.120483 40.145462 252.113174 747.44519 258.121307 42.523956 259.108307 141.79425 260.130432 27.432226 260.133759 66.689278 260.139282 960.774109 260.14563 36.424164 271.10788 49.812492 275.117157 26.414915 277.138763 27.168829 286.116547 98.350227 287.124695 46.910786 287.130646 39.624817 288.134949 1585.046753 294.124115 155.511475 295.119232 28.085423 315.145172 41.690872 315.151611 146.96109 322.159149 30.444822 332.139618 365.880005 332.176727 237.700394 342.136169 60.941536 348.135498 63.082661 358.155426 1237.645386 358.17157 26.373055 359.154663 121.718048 360.132843 31.297293 360.170959 1730.786743 372.173981 51.024532 375.18103 147.311935 385.197723 65.459404 388.160095 37.674896 388.168701 79.878258 389.16391 35.305969 398.151642 37.334099 401.174255 147.724213 403.17514 159.070633 403.185699 39.628956 411.180176 35.845303 429.191254 421.574463 429.197784 41.522835 429.216187 28.251862 446.208679 61.272045 446.217438 557.633179 472.197693 1858.574341 472.222107 26.575338 579.271118 47.356892 END IONS BEGIN IONS TITLE=CCMSLIB00016265346 PEPMASS=455.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ezlopitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1 INCHI=InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3 INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265346 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265346 SCANS=1412 41.050213 505.067688 55.061779 570.948547 56.057102 841.603027 67.046883 159.983688 67.05957 389.624756 68.053818 150.495834 69.062363 80.753227 77.043228 322.477234 79.057068 715.891296 80.053375 437.55838 80.618645 108.649261 82.068443 2267.04834 82.075233 151.529892 84.083405 232.344345 91.056847 5346.864258 93.072098 4099.693848 94.066566 138.812012 96.082939 2781.398193 97.077095 134.347397 98.098976 298.120117 103.056488 316.83371 105.071297 21409.171875 105.083397 388.117645 107.050293 623.227234 107.086273 1335.962158 107.096115 98.714951 108.082123 485.525909 115.055489 407.734009 117.07074 1375.939087 118.07856 1546.034912 119.048805 111.762947 121.065453 6974.557129 121.100876 173.749863 125.107521 454.890137 131.085861 2572.017578 131.095581 42.706551 131.840195 45.27626 133.101303 24549.076172 135.080261 883.864014 135.118973 442.562927 145.09816 155.654083 145.105133 159.865112 146.103043 96.908165 149.097397 139.074112 151.111633 1951.620728 152.061737 723.805725 161.106979 2768.931885 163.111572 39134.382812 163.129211 105.722343 164.126007 134.517319 164.149872 21.036644 165.068741 583.702026 167.085739 10798.614258 167.100266 35.044464 169.104004 36.142689 175.115555 22.134867 178.122452 245.172653 181.101822 348.03186 245.169296 98.778725 258.187714 304.046143 268.170197 627.103149 275.213623 607.254211 276.175537 1392.619751 384.233002 174.316422 438.282501 68.112709 439.282654 90.268997 455.288879 350.224518 455.306274 23924.173828 455.331451 134.326553 455.522644 28.816387 456.10379 38.835419 456.287811 92.044991 456.343353 150.921356 456.80069 14.000843 457.556274 19.669342 END IONS BEGIN IONS TITLE=CCMSLIB00016265347 PEPMASS=671.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3H-1,2,4-Triazol-3-one, 4-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1-piperazinyl]phenyl]-2,4-dihydro-2-[[4-(trifluoromethoxy)phenyl]methyl]- [CCS=238.931]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N1CCN(c2ccc(-n3cnn(Cc4ccc(OC(F)(F)F)cc4)c3=O)cc2)CC1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C32H31F5N8O3/c1-22(31(47,18-43-20-38-19-39-43)28-11-4-24(33)16-29(28)34)41-12-14-42(15-13-41)25-5-7-26(8-6-25)44-21-40-45(30(44)46)17-23-2-9-27(10-3-23)48-32(35,36)37/h2-11,16,19-22,47H,12-15,17-18H2,1H3 INCHIAUX=HEAOYZUDBIUSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265347 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265347 SCANS=1413 42.044991 105.304375 56.057159 281.890076 70.04631 89.690285 70.069725 1526.727539 70.077919 60.199036 73.068459 59.332733 84.047874 110.972466 84.059082 183.574081 84.084084 2097.70459 86.061516 69.686302 98.061241 522.868042 100.07592 118.565231 106.062935 56.920326 119.074303 44.270321 121.043663 81.078949 123.041893 149.154312 127.035492 733.049866 141.014191 95.845322 141.050766 3601.040771 141.064301 62.992157 145.08876 119.04998 147.05986 68.746536 153.051636 59.624424 155.065384 206.308533 165.050735 810.858948 167.06604 917.899109 170.076157 67.928673 174.111786 105.161095 175.036255 2252.166992 175.049408 28.511984 182.083221 38.782597 183.061264 569.099182 193.084091 53.023949 208.096893 44.020767 209.098267 59.013718 215.088913 36.173321 222.107437 191.392654 227.107178 73.986702 234.076279 65.077888 252.094345 127.663048 258.132019 87.840149 351.175293 49.279678 377.124786 123.250313 389.122375 342.905487 403.136475 63.382767 416.131897 807.573303 420.16629 531.584412 432.16452 2793.29248 446.179626 6609.78418 462.176758 177.198761 555.166077 59.06419 584.209534 2422.876221 585.255615 23.718168 588.207031 153.117828 589.222961 61.981586 602.172974 82.887512 602.219482 29362.216797 602.249756 168.512283 602.389221 10.414586 603.266602 45.103222 603.819336 10.243791 604.051208 11.033891 604.279175 30.913887 605.310242 13.147937 653.238037 178.135071 653.242981 65.363838 671.253784 1934.831787 672.288269 11.398172 END IONS BEGIN IONS TITLE=CCMSLIB00016265348 PEPMASS=396.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denagliptin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2 INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265348 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265348 SCANS=1415 79.023994 65.36264 97.066513 106.490669 125.022667 61.654732 139.042328 69.178009 151.075073 84.57206 307.189575 80.96788 END IONS BEGIN IONS TITLE=CCMSLIB00016265349 PEPMASS=374.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2 INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265349 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265349 SCANS=1416 109.046028 2968.873535 136.055603 1113.281616 141.046173 371.230499 195.058594 171.735641 203.068176 272.644409 215.067291 1098.200928 232.092819 5386.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016265350 PEPMASS=288.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Proxazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(c1ccccc1)c1noc(CCN(CC)CC)n1 INCHI=InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3 INCHIAUX=OLTAWOVKGWWERU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265350 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265350 SCANS=1417 56.056759 75.550743 58.072117 8122.472656 58.078007 148.484879 59.069862 15.377487 79.316093 24.623959 85.968971 51.564354 86.004944 30.796366 86.079834 52.517559 86.09935 70083.039062 86.110443 891.45929 86.368614 102.167267 86.470421 16.293808 86.570152 13.887969 86.644081 34.12413 86.674782 38.598297 86.730423 23.325214 86.829147 17.387754 86.837959 24.317007 86.88076 14.018705 86.896065 29.007965 86.942039 17.848473 87.096214 131.018982 87.308708 10.453907 87.414391 12.113916 87.601875 10.872336 91.056374 702.81842 191.084747 29.408495 END IONS BEGIN IONS TITLE=CCMSLIB00016265351 PEPMASS=323.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APRINDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1 INCHI=InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3 INCHIAUX=NZLBHDRPUJLHCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265351 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265351 SCANS=1418 58.072178 3257.233398 72.087395 51.93605 77.043335 234.841629 79.057899 95.740822 86.027954 50.396252 86.044792 32.088367 86.079689 39.037685 86.099373 39760.664062 86.110542 403.120148 86.369141 32.03838 86.713966 16.041962 86.90036 25.901525 86.951729 11.513217 87.096802 84.597992 91.05674 1015.927673 100.116417 35.266106 106.066246 5367.83252 106.072983 161.657379 106.710594 20.41547 114.128601 14596.798828 114.140839 54.038231 114.148582 59.003021 114.634949 22.210081 115.05529 2322.509521 115.19767 14.930711 116.270065 15.854791 117.070778 10922.399414 117.079514 26.847385 118.005592 10.257383 132.082291 135.368637 134.096725 1266.842041 222.127029 1017.571594 222.138779 49.942108 223.132172 94.609131 250.159149 870.350891 323.242188 30.293352 323.248505 35.782471 323.253418 46.132633 END IONS BEGIN IONS TITLE=CCMSLIB00016265352 PEPMASS=328.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7862700 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(OC2=NNC(=O)C3CC23)C1O INCHI=InChI=1S/C17H17N3O4/c1-17(2)14(21)13(11-5-8(7-18)3-4-12(11)24-17)23-16-10-6-9(10)15(22)19-20-16/h3-5,9-10,13-14,21H,6H2,1-2H3,(H,19,22) INCHIAUX=UBZSYBDVYPMRKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265352 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265352 SCANS=1419 43.028553 105.85099 44.061249 93.299698 54.04187 351.195709 55.025475 320.55191 56.057209 201.290588 57.052162 46.278618 59.055645 108.488205 68.017426 61.436272 69.013985 327.999603 69.03952 104.495316 71.067337 66.576859 72.049553 101.466805 81.048851 245.330414 82.032127 412.024872 85.042557 2702.935059 99.057343 276.050293 109.042137 33.263226 127.001457 64.943047 127.050903 8373.806641 132.045776 109.384689 144.045654 111.126068 160.075577 680.100586 END IONS BEGIN IONS TITLE=CCMSLIB00016265353 PEPMASS=343.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Stirocainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C INCHI=InChI=1S/C22H34N2O/c1-18(2)24(19(3)4)15-16-25-23-22-14-10-6-9-13-21(22)17-20-11-7-5-8-12-20/h5,7-8,11-12,17-19H,6,9-10,13-16H2,1-4H3 INCHIAUX=VIHOHTOSUXOBSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265353 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265353 SCANS=1420 39.035587 213.302261 41.050358 174.54805 42.044918 324.738739 43.065674 270.805481 44.060226 4176.397461 44.065575 55.075375 51.030872 52.289677 53.046288 143.966751 54.042023 251.424927 55.061405 947.160828 55.066093 138.171509 56.056717 1145.438965 58.072208 252.039017 58.386932 12.562068 60.050896 889.35498 60.05719 120.939682 62.065937 160.366211 65.044037 310.656738 67.047661 122.971016 67.059456 2156.149902 72.08535 1167.652222 77.042587 1586.985596 79.057823 3329.901611 80.052895 176.126419 81.072502 116.951309 82.068329 2003.599243 82.08139 65.634125 83.070808 31.938925 84.083534 645.886292 86.099258 6478.471191 87.113594 87.013588 88.079315 115.189011 91.056519 13576.956055 91.068253 78.672577 92.05159 95.78186 93.072113 781.424927 93.080376 58.677509 94.066574 258.936493 95.08754 3252.765381 96.083031 160.48674 102.092522 1872.166992 103.056007 872.635864 104.050835 2266.002441 104.079987 12.194512 105.046234 208.208847 105.071472 389.077667 106.065735 386.333954 114.129166 871.08075 115.055153 7849.18457 115.062866 245.211334 116.050926 113.822304 116.062729 545.735229 116.640762 18.928507 117.070663 8926.853516 117.078819 95.199051 117.090424 70.305977 118.066887 229.333145 120.081352 2233.223633 127.054543 466.469849 128.062653 1430.379272 128.073944 54.691177 128.143921 9725.738281 129.070343 5278.025391 129.086044 72.698479 129.162796 11.269392 130.065384 266.716431 130.077438 182.069351 131.084518 234.674622 141.069931 1299.115112 141.088791 30.998297 142.065399 81.194466 142.726379 13.685435 143.085464 371.677002 144.139618 337.319519 145.068527 66.951027 145.102829 251.718567 146.154236 87.654922 152.062271 258.984741 153.070221 2276.837646 154.065125 118.916176 155.062119 254.074905 155.085587 6927.710449 155.254898 15.184393 156.080887 2880.419434 157.100937 854.140991 165.07019 2579.608643 166.07695 3807.860596 168.09108 74.39859 169.101471 85.838089 170.096512 2794.650635 178.079056 83.551582 179.08017 204.815842 179.086426 193.028732 181.100967 2485.102051 181.113846 14.014248 182.095764 524.476746 183.117111 104.017036 196.112473 807.069641 198.127792 6076.302246 198.142105 98.634071 343.272156 76.51474 END IONS BEGIN IONS TITLE=CCMSLIB00016265354 PEPMASS=491.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162173 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35) INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265354 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265354 SCANS=1421 34.760368 87.035156 43.065235 450.83197 44.060299 8925.597656 44.403393 36.092037 44.706413 20.075491 57.040627 914.793213 58.072186 2880.631348 59.055965 236.393997 60.050827 107.104965 68.055168 209.239395 69.074844 457.406433 71.090233 3003.382568 74.064407 87.668564 82.067642 113.580147 86.098923 185.639084 87.058174 643.222473 88.114235 315.31488 91.056389 3158.898682 91.065392 100.285416 96.081528 192.368332 99.058372 150.547058 100.113937 3373.042969 103.055962 292.89505 105.071594 605.080688 105.080482 100.416237 114.092377 1392.606445 114.129005 1045.703369 117.0709 439.08429 119.086311 362.311279 120.081398 7596.95459 128.060867 183.292664 129.070221 5524.126465 129.082489 94.058945 129.092422 87.029472 129.135666 70.937431 131.085144 3358.809082 131.1194 285.117889 134.097015 1807.191284 141.103424 373.187683 142.086334 2104.80542 143.071304 82.701653 145.088303 375.817535 146.060867 242.331436 146.096634 4640.751465 160.111893 1331.855957 164.108871 367.184082 216.122757 60.626163 216.1745 21193.949219 233.201553 644.597717 234.185593 2564.266846 244.13327 199.233719 251.212708 4812.606445 259.181854 805.002441 276.208557 147.556351 277.194489 188.51033 287.17215 939.350403 288.15921 2752.324219 290.166656 79.79007 305.187317 1107.538574 357.252258 486.375397 374.278412 428.721497 375.263794 5903.847168 392.290833 5081.143555 400.259369 446.428162 401.247772 95.777145 418.270538 1497.96228 474.332642 1085.859985 1177.405396 10.432782 END IONS BEGIN IONS TITLE=CCMSLIB00016265355 PEPMASS=513.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162173 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35) INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265355 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265355 SCANS=1422 396.261536 83.487282 412.250061 28.476187 414.273193 2172.08667 415.292969 23.649906 513.340515 234.576141 513.357788 28.252497 514.336914 35.878075 END IONS BEGIN IONS TITLE=CCMSLIB00016265356 PEPMASS=420.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bromperidol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 INCHIAUX=RKLNONIVDFXQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265356 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265356 SCANS=1423 68.048973 80.600349 69.033661 73.615837 74.014259 169.810699 75.022491 204.285629 92.058899 12.823503 93.032364 100.612602 94.064903 62.176716 95.028801 2774.04248 95.040794 19.851501 109.04496 456.939667 113.038597 468.102203 123.023743 76879.585938 123.036064 1951.389282 123.118477 17.138876 123.171738 27.999474 123.345734 128.329453 123.352859 64.546837 123.671074 11.771995 123.88533 32.593094 123.95047 15.236255 123.97039 35.091618 124.036514 12.661042 124.26976 18.720736 124.389771 12.372947 129.06813 65.627426 130.076706 91.933006 135.059128 206.689575 137.074722 50.785137 145.046021 49.298641 147.058136 74.048279 163.054718 90.165192 164.96077 86.415115 165.046677 91.423973 165.059891 64.969589 165.070938 38608.722656 165.079193 39.977043 165.086304 240.700714 165.444427 45.801861 165.452515 19.728739 165.777634 26.698771 166.163055 24.39646 166.799896 18.20146 180.965622 128.658096 194.098419 280.012421 206.098358 311.924896 238.020844 257.013031 240.020584 116.680779 402.086884 2025.148071 404.086212 894.489197 420.09668 2204.219727 422.096222 1190.609253 END IONS BEGIN IONS TITLE=CCMSLIB00016265357 PEPMASS=430.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azalanstat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1 INCHI=InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2 INCHIAUX=VYNIUBZKEWJOJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265357 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265357 SCANS=1424 43.017822 55.323418 44.979027 26.20845 69.044243 388.450348 80.048798 330.845642 80.9478 15.528275 81.044418 150.595718 82.05246 454.930084 83.068268 48.039139 94.064873 658.068542 97.064888 21.236422 99.043747 30.625587 100.051849 394.13916 124.021301 5224.381348 124.030518 73.527405 125.009529 16.230652 125.015587 223.448883 127.049934 69.860687 130.062866 66.335541 131.073502 411.006409 138.036636 661.476746 140.032425 28.371281 151.04213 36.350361 159.081436 23.771917 164.053558 170.208115 167.081757 131.139252 179.021179 42.981823 182.062866 205.513641 187.025497 20.348307 249.078354 584.074646 251.073502 31.54784 430.134491 1921.774902 431.152161 39.596741 432.136444 100.098579 432.144165 86.84417 END IONS BEGIN IONS TITLE=CCMSLIB00016265358 PEPMASS=515.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telmisartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265358 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265358 SCANS=1425 133.026093 42.785473 152.061401 166.870728 166.076462 51.488483 211.076263 1493.369751 303.161163 74.957085 305.163483 93.491043 305.175995 1648.213501 305.197388 44.853046 497.229614 224.64859 515.245422 950.867737 END IONS BEGIN IONS TITLE=CCMSLIB00016265359 PEPMASS=328.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLESTOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F INCHI=InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22) INCHIAUX=ZPLOQFLCMVIWRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265359 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265359 SCANS=1426 39.022396 170.531769 44.049942 31.204756 55.054081 27145.476562 55.062897 111.900154 56.049213 3866.824951 62.659336 25.344702 72.08065 60607.230469 72.090431 919.807739 72.326668 92.164093 72.819565 44.8764 73.150375 11.705218 74.059624 3720.812744 74.376442 16.813705 84.080917 281.748444 92.057297 92.887146 93.033638 106.776939 95.029022 775.678284 97.045525 208.760193 115.086555 9564.578125 115.097733 159.014557 123.023697 14388.785156 127.086639 234.519379 128.106644 573.033875 196.07663 1970.563354 197.061157 693.029724 214.087906 2062.585449 268.134094 1989.157959 311.140564 740.218628 END IONS BEGIN IONS TITLE=CCMSLIB00016265360 PEPMASS=358.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E53L4HKR25 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C=CC(=O)N1CCc2ccccc21)NC(=O)C1(N)CCOCC1 INCHI=InChI=1S/C20H27N3O3/c1-2-16(22-19(25)20(21)10-13-26-14-11-20)7-8-18(24)23-12-9-15-5-3-4-6-17(15)23/h3-8,16H,2,9-14,21H2,1H3,(H,22,25) INCHIAUX=IVMRHVTWOHFAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265360 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265360 SCANS=1427 41.038673 97.351746 42.035591 152.084045 43.017746 73.837967 43.053303 151.596802 44.050148 112.735703 53.038315 428.616058 54.033417 72.604187 55.053589 269.352203 56.04961 192.978226 58.064926 437.420837 67.05407 193.280777 68.049957 140.657043 69.070007 283.265137 70.028053 65.195 70.064796 7438.063965 71.049095 29.956993 71.210823 30.965984 72.079681 46.450607 79.053879 157.734543 80.048698 259.178131 82.064644 1495.572876 83.0494 278.590881 84.080658 408.511658 91.052643 111.629433 93.057449 135.113724 93.068619 55.287899 94.065254 190.634277 95.049408 673.420715 96.080482 195.260544 97.066483 82.196487 97.076256 196.925156 98.060272 385.886993 98.095436 179.562851 99.046844 96.702911 100.075546 13229.020508 100.084831 122.000618 101.071373 51.54089 103.054665 53.779167 105.069435 142.260757 107.073982 166.753632 108.07975 332.530518 109.07502 59.637283 110.059395 196.819794 110.096443 185.922913 111.091148 89.396271 112.075722 1881.52832 118.064621 662.678162 120.080635 5758.694336 120.096931 114.172546 121.093323 37.952908 122.083473 176.568863 122.0961 8129.37207 124.075737 336.311035 124.112236 115.702805 128.049667 1222.949463 132.08223 47.874897 133.084137 18.844532 134.082977 88.305794 134.096603 1341.151367 139.123184 3054.318604 140.070892 99.314362 146.059769 2466.854736 147.060516 18.785738 148.112427 205.641922 151.122955 2140.349121 151.138931 92.265793 152.106995 5638.037598 152.119247 120.967697 153.101257 62.8913 162.091324 4552.554688 162.108292 51.229961 163.123917 58.188034 168.102814 86.251717 169.034622 14.847951 169.133606 26782.484375 169.149857 133.129059 170.144318 106.038887 173.077316 36.066586 173.118149 49.542542 176.108643 153.67009 179.11908 340.109802 181.134857 115.366127 186.13002 107.970062 193.134094 258.731079 197.128479 2751.129883 211.143646 702.858643 213.139328 100.689079 214.122864 1583.490601 214.132309 28.359283 231.148499 1274.671997 232.146637 48.787289 283.180634 47.432251 300.206451 247.870621 311.163971 79.692245 312.207336 439.433655 313.193542 147.980682 328.198425 172.375778 330.217102 662.963013 330.22995 126.537315 331.214813 16.648767 359.214996 42.744415 END IONS BEGIN IONS TITLE=CCMSLIB00016265361 PEPMASS=396.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ketanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265361 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265361 SCANS=1428 44.049084 104.375984 63.022888 51.215775 63.029903 54.480194 80.049377 160.903046 90.033386 2353.60376 92.050423 67.075508 109.044411 200.88945 115.05545 83.060661 117.045387 132.556641 118.028465 386.614044 120.043358 177.749146 123.023964 661.205078 135.059311 68.230125 145.0392 1855.922852 146.007324 40.841293 146.023849 52956.257812 146.375366 62.081383 146.383011 32.493996 146.666611 17.923929 147.135437 30.122826 147.397598 25.078558 149.076263 94.127266 171.057358 222.462296 189.04628 29.153057 189.066345 62877.777344 189.083435 450.157471 189.466339 113.691803 189.474976 85.856239 189.706192 10.881026 190.002853 20.569731 190.103561 418.035919 190.464508 62.90065 208.11348 2799.917236 234.128525 461.690552 396.172485 3843.091064 396.192352 108.364662 END IONS BEGIN IONS TITLE=CCMSLIB00016265362 PEPMASS=350.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7862700 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(OC2=NNC(=O)C3CC23)C1O INCHI=InChI=1S/C17H17N3O4/c1-17(2)14(21)13(11-5-8(7-18)3-4-12(11)24-17)23-16-10-6-9(10)15(22)19-20-16/h3-5,9-10,13-14,21H,6H2,1-2H3,(H,19,22) INCHIAUX=UBZSYBDVYPMRKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265362 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265362 SCANS=1429 28.844311 111.0 42.672024 11.0 43.017857 200.0 64.190308 11.0 64.502754 11.0 98.846321 11.0 105.655472 11.0 109.064705 94.0 109.204163 21.0 116.368942 11.0 127.050285 89.0 135.99379 11.0 160.679214 11.0 179.930161 11.0 187.115067 141.0 188.63707 11.0 216.444611 11.0 272.343597 11.0 293.166931 68.0 312.84317 11.0 315.817078 11.0 327.932983 11.0 336.866852 11.0 361.671661 11.0 390.579041 11.0 407.241425 11.0 412.047821 11.0 452.114899 11.0 475.561035 11.0 481.318726 11.0 503.976471 11.0 558.801758 11.0 581.512207 11.0 584.956238 11.0 623.323914 11.0 655.490479 12.0 657.373718 11.0 668.210083 20.0 672.439087 11.0 750.927917 11.0 751.651123 20.0 783.184753 11.0 819.317688 11.0 824.07196 11.0 828.405945 20.0 854.630127 20.0 873.11322 11.0 885.052917 11.0 900.595825 20.0 935.427795 11.0 964.647095 11.0 1063.445312 11.0 1085.603638 11.0 1096.082031 20.0 1188.771606 11.0 1217.688965 11.0 1270.042847 11.0 1287.070312 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265363 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALGESTONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3 INCHIAUX=CXDWHYOBSJTRJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265363 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265363 SCANS=1430 43.01778 413.398773 67.054085 78.068497 69.071236 54.053127 71.048645 70.11235 79.053535 730.093262 81.069038 554.830994 83.050583 185.281525 91.053802 237.129654 93.070053 411.688354 95.048981 116.323036 95.086243 158.021027 97.064758 3547.930664 99.043709 99.351509 105.069427 289.174866 107.047882 77.650101 107.086761 106.039436 109.064407 2720.133057 117.069168 26.94923 119.083641 130.87413 121.063797 33.948971 123.079918 354.137756 129.071198 58.80756 131.084167 123.938301 133.066986 55.623978 135.117279 73.424728 142.077667 75.535309 143.086121 198.449005 151.151672 25.0261 159.113815 175.919479 163.111145 150.826263 171.114746 264.151855 173.131714 28.832157 175.110092 70.788681 185.129395 40.677002 187.14798 55.059566 199.109879 22.766579 213.162903 61.716602 225.166168 56.206917 231.177399 59.811485 243.176498 74.860779 269.155396 41.350876 269.190521 135.936203 311.200714 109.583656 329.207489 128.72229 347.221771 132.25528 END IONS BEGIN IONS TITLE=CCMSLIB00016265366 PEPMASS=356.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=repirinast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(cc1)c1c(c(=O)cc(C(=O)OCCC(C)C)o1)c(=O)[nH]2 INCHI=InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23) INCHIAUX=NFQIAEMCQGTTIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265366 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265366 SCANS=1433 68.997314 207.818344 105.068024 94.309166 115.053696 89.075104 141.068268 261.261627 148.076675 261.41452 153.057129 158.483582 155.072556 187.063858 158.060455 184.746765 167.070816 182.68483 171.042526 429.183899 194.063232 88.353615 197.081116 84.631065 198.055954 1110.752197 216.068909 68.428871 224.071854 108.21154 241.047821 57.970158 242.084717 89.566673 268.060059 249.750229 286.070923 23528.080078 286.086853 72.47126 287.52655 23.302538 356.149506 366.813629 END IONS BEGIN IONS TITLE=CCMSLIB00016265367 PEPMASS=477.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexamethasone valerate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3 INCHIAUX=SNHRLVCMMWUAJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265367 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265367 SCANS=1434 43.017414 400.748749 55.054863 156.139801 57.033199 192.811279 57.069469 1129.531738 67.054039 604.532227 69.070221 519.322998 77.038521 233.482208 79.054657 397.36438 81.06913 256.217346 83.049469 243.553101 83.085609 212.671494 85.063789 212.678436 91.053581 978.700134 93.069458 1042.749634 95.085335 1236.361694 103.07531 435.042542 105.069977 1456.58374 107.049171 300.943573 107.085297 1792.984253 109.063057 104.237915 109.101471 919.811279 115.053871 81.440521 117.071037 373.986389 119.085983 1895.865234 121.064644 2155.658691 121.101402 709.238037 123.080154 904.993896 128.062546 319.634125 131.086151 359.56369 132.056931 259.216797 133.102249 623.856506 135.080063 1406.91748 137.096252 391.105347 142.079025 184.146469 143.084229 385.693176 145.062912 238.944138 145.100708 214.258194 147.080383 4006.552979 147.115265 63.650082 149.095139 176.958038 153.091629 290.636475 155.086624 169.839355 157.101776 65.783211 158.071289 285.377899 159.08017 1887.216431 161.062469 127.797112 161.097244 817.107239 163.113678 154.559189 167.087555 133.454697 167.106094 365.124695 171.081024 1901.381958 171.116455 150.167587 173.096359 1166.822388 175.113846 116.559479 181.101562 118.496384 182.073227 143.47554 185.095825 864.15094 187.075317 931.370056 191.086853 98.944138 193.102112 120.916061 197.096085 463.807587 198.110779 124.790161 209.095749 524.943604 211.11142 306.894928 213.127548 307.042236 217.101334 87.979156 221.09201 101.244858 223.112625 801.350098 225.12944 164.748474 227.107971 152.874374 235.108459 251.769592 237.126221 163.573654 239.107269 225.320999 239.142868 286.277588 247.113739 104.265701 250.132767 262.384644 251.109253 91.1259 253.157455 416.420227 259.111053 173.790726 261.126068 479.259033 261.163635 70.82518 262.144257 62.321846 263.141968 1127.360718 267.176636 160.615341 273.12793 92.377426 273.161652 111.139801 274.13205 177.387543 275.14151 511.323822 277.157867 870.126221 279.138947 84.99305 279.174347 3041.009766 289.158112 320.070038 291.137421 89.923012 291.174866 526.919067 295.136017 108.398552 295.169861 302.802917 301.156433 397.811859 304.141602 111.076706 307.167023 287.846039 311.163666 49.524456 319.170532 1145.050903 337.180511 542.816772 355.194244 93.139801 END IONS BEGIN IONS TITLE=CCMSLIB00016265369 PEPMASS=487.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CFTR corrector 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O INCHI=InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3 INCHIAUX=XRPSUWYWZUQALB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265369 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265369 SCANS=1436 63.024361 190.319473 104.049255 182.459488 115.052849 87.886803 118.027351 56.503014 121.027359 198.402542 123.023209 142.458801 124.055191 1097.642334 132.043915 1563.569214 146.02388 4541.923828 147.036728 279.497986 148.039429 138.043533 150.035034 1784.390625 160.074448 291.541199 174.054794 580.617554 199.058731 224.447433 221.072769 39.37709 226.065948 614.701904 239.059814 87.182182 240.041245 49.62291 240.07135 116.094444 241.078064 432.101135 242.055969 222.664795 242.063293 571.802734 249.067581 252.448105 252.070801 140.257874 268.06366 219.290024 269.072266 10043.577148 269.109131 108.981247 270.09436 255.025833 297.103851 69409.625 297.124298 689.607544 297.524323 36.276623 298.279633 19.339584 298.557709 36.289352 325.098358 2677.911133 326.113464 62.830547 END IONS BEGIN IONS TITLE=CCMSLIB00016265370 PEPMASS=575.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R-142086 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=N)N1CCC(Oc2c(C(N)=O)cc(N(CC(F)=Cc3cc(C(=N)N)ccc3)S(=O)(=O)CC(=O)O)cc2)CC1 INCHI=InChI=1S/C26H31FN6O6S/c1-16(28)32-9-7-21(8-10-32)39-23-6-5-20(13-22(23)26(31)36)33(40(37,38)15-24(34)35)14-19(27)12-17-3-2-4-18(11-17)25(29)30/h2-6,11-13,21,28H,7-10,14-15H2,1H3,(H3,29,30)(H2,31,36)(H,34,35) INCHIAUX=MTJXMCACYDBYBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265370 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265370 SCANS=1437 56.049889 213.845032 71.059792 79.721497 84.067429 223.256165 84.080116 620.287231 111.09272 167.439896 113.107338 162.957123 125.108604 134.448654 126.115173 646.838928 329.140259 186.513657 412.21524 165.018356 END IONS BEGIN IONS TITLE=CCMSLIB00016265371 PEPMASS=422.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sufotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23) INCHIAUX=JEYKZWRXDALMNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265371 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265371 SCANS=1438 42.034763 167.693314 55.05368 146.544434 56.049316 898.523438 57.044746 359.950562 69.045067 817.923706 77.038567 316.296661 79.054474 381.193573 80.048607 155.333511 81.045029 292.154144 82.038261 95.328773 83.061134 315.662292 84.055801 308.919006 84.080849 4388.363281 91.054237 1047.027466 93.069519 228.193573 95.059433 261.644409 96.054565 118.495529 97.075989 275.509216 98.059013 80.873749 98.071693 210.288269 98.096359 703.076782 103.05352 93.504471 105.07074 173.824295 107.048851 3197.660645 107.062408 121.905846 110.071304 334.608093 111.053902 104.887428 111.066284 2932.452881 111.078636 437.667023 112.066521 114.022621 112.074478 3203.939453 112.087486 560.777649 117.069771 343.551056 119.048279 247.502289 119.085861 1264.758911 120.057846 357.508667 123.066628 1875.251953 124.086472 433.270599 125.081772 3655.112061 125.095886 98.144135 126.078812 167.713867 129.069702 179.990524 131.049652 224.571793 136.071732 94.094688 137.045578 151.4366 137.082077 1131.432983 139.061996 239.139938 139.0979 1207.962036 139.109451 33.991058 145.065247 120.977913 145.076981 184.869553 146.059265 587.52887 146.0728 439.720001 147.080109 1545.384888 147.094589 149.130997 149.081146 327.000549 151.060471 263.147919 151.097717 3298.521729 152.105499 8523.753906 152.119019 60.927933 153.102173 207.902771 153.124237 96.504471 153.130066 108.013145 159.065674 91.31089 160.062531 77.89637 161.070129 557.562866 161.09668 143.234085 162.088791 136.37822 163.086548 141.869553 165.113663 430.702789 167.093353 1954.507568 167.105972 79.684372 173.071335 437.448547 175.086029 405.200104 179.090927 334.52829 187.097076 220.627457 187.121323 293.5802 189.100555 101.625984 190.123611 475.548645 191.059433 450.05838 192.138168 2213.168945 199.098145 300.364014 200.083618 160.625977 201.11261 414.072113 202.098221 80.48185 212.10582 93.79274 213.115753 51.504471 214.080444 136.684906 214.109589 224.657013 215.092163 201.112564 215.118042 1210.820435 216.09877 357.096863 217.110947 60.072067 227.126114 132.756439 229.107941 2398.817139 229.125198 127.026825 229.144394 600.600525 231.090668 2989.649414 231.102325 197.205139 240.135483 101.270386 241.145645 649.668945 243.123169 500.089478 245.100266 116.68911 246.147018 139.612839 256.902924 32.486588 257.139557 14143.227539 257.161682 73.62178 258.147247 20408.576172 258.165649 69.58548 259.341614 11.391899 260.147797 234.233124 273.134918 726.786865 273.183594 80.446083 275.150848 154.251968 293.094177 133.463974 293.101471 76.608101 309.102539 325.456665 337.006134 10.536034 337.132812 17590.783203 337.14505 288.445953 337.158722 100.455696 338.775879 41.711731 339.127838 364.440796 339.148865 252.86937 339.368744 33.58548 342.228149 897.293091 343.245239 85.472908 422.222351 33537.382812 422.24527 188.715927 424.155151 26.063126 424.982819 23.319832 END IONS BEGIN IONS TITLE=CCMSLIB00016265372 PEPMASS=400.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vactosertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1 INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29) INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265372 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265372 SCANS=1439 55.054222 50.760601 63.022804 119.319206 65.03801 147.089996 69.069084 23.209156 75.023682 43.324112 77.038742 61.624027 78.032669 24.103168 79.054337 62.571461 88.039932 100.679298 90.033844 460.008881 91.054085 494.310516 91.057899 123.198219 92.049316 1083.110596 92.059105 63.342674 93.0457 70.946701 94.06604 192.08696 96.081924 55.50951 102.033707 253.011581 104.037476 120.199852 104.049088 165.508911 105.044113 70.390793 106.066391 57.509308 110.059769 178.437012 113.002991 241.061493 115.001045 93.957886 116.048065 149.560303 117.044464 375.725739 117.057716 265.72934 118.065308 2850.84375 119.060326 4344.145996 119.070648 66.345528 120.043564 96.315804 120.34198 21.783869 124.05558 152.231674 126.009781 509.154602 128.007492 336.165344 128.025574 99.306679 129.046112 102.45945 130.022369 150.776871 131.048065 65.714859 131.071747 46.909401 132.052475 73.024147 132.056686 68.164589 132.06842 168.057388 133.075562 51.357582 135.05513 29.543463 140.997772 610.724915 142.086288 137.676453 142.994492 472.470032 143.059509 51.07795 144.055588 5830.109375 144.065948 129.929703 144.076126 108.416855 145.0504 391.935974 145.07634 2793.01123 145.086136 140.532425 146.071747 118.714401 154.005142 58.166386 156.020447 33.12418 157.019592 53.298271 158.015854 30.691896 166.064117 54.560863 168.994354 186.051697 170.069382 39.744667 170.99028 99.46582 171.065811 205.331497 179.061005 96.316002 182.070786 63.13139 184.007614 122.18206 184.01561 6519.910645 184.031097 88.110886 186.013 4313.716309 186.024475 47.331245 195.078293 116.053009 196.087936 151.653152 198.150024 40.521885 207.066055 50.579216 207.079742 103.464394 208.086594 54.003273 219.079422 83.621887 220.085129 133.085434 221.081421 217.955612 221.093643 68.082222 222.089722 285.887482 233.082794 232.935577 233.093872 162.037827 234.105606 113.059479 235.094284 73.140236 235.098923 111.75457 245.072998 20.490389 246.085846 49.401764 247.099823 153.04335 248.092972 274.434296 249.100586 2193.107666 261.100983 31.796284 262.108429 171.763474 265.104645 29.256281 272.08783 44.982025 274.097443 229.799011 288.110657 723.90033 288.120575 28.947803 289.06073 64.963715 289.091797 25.04108 289.10199 158.66713 289.119812 52501.101562 289.14032 475.8396 289.62204 39.185204 289.987091 28.278812 290.150269 56.159924 290.3125 17.160883 290.344421 21.569883 291.166626 21.101244 291.335815 20.276142 END IONS BEGIN IONS TITLE=CCMSLIB00016265373 PEPMASS=336.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulfanitran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18) INCHIAUX=GWBPFRGXNGPPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265373 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265373 SCANS=1440 65.039238 454.085449 92.050148 380.499268 93.033943 131.82901 108.04438 294.768036 134.060379 477.9086 198.021851 113.953926 END IONS BEGIN IONS TITLE=CCMSLIB00016265374 PEPMASS=319.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL118074 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cncc2Oc2ccc(Cl)cc2)s1 INCHI=InChI=1S/C15H11ClN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19) INCHIAUX=CMEFLKIFRPLMJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265374 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265374 SCANS=1441 57.987446 83.091461 58.029278 186.052795 72.983513 173.910278 81.987465 112.550224 84.003845 140.250687 91.041504 358.126831 94.995239 106.736526 98.999474 4382.611816 99.011757 119.126305 100.996185 161.877655 106.994392 63.536137 108.002907 1468.233276 111.00032 103.69072 122.005928 440.033813 122.991646 88.556572 126.994392 2588.495361 128.990997 84.679924 134.005569 1232.258789 135.013443 13752.030273 135.027237 171.137863 149.997726 92.584885 151.007812 351.430969 154.067276 49.555687 161.999847 880.658997 172.03334 44.93116 192.034805 1517.656006 198.034912 67.668495 199.044083 130.935791 208.026581 59.500114 226.027725 61.480244 226.035126 182.252289 262.00882 7096.388184 263.003998 247.18309 317.01535 131.657257 319.013092 213.11322 319.030487 16274.253906 319.052155 109.372231 319.067322 57.534569 321.027008 887.332336 END IONS BEGIN IONS TITLE=CCMSLIB00016265375 PEPMASS=352.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tazarotene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1cnc(C#Cc2cc3c(cc2)SCCC3(C)C)cc1 INCHI=InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 INCHIAUX=OGQICQVSFDPSEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265375 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265375 SCANS=1442 39.023201 177.0 44.979309 855.0 52.018974 170.0 52.046646 135.0 55.065788 128.0 67.05397 222.0 69.071198 158.0 71.799774 122.0 77.036942 161.0 81.543953 136.0 94.028053 128.0 115.053856 281.0 125.039551 137.0 128.061569 381.593567 134.019409 394.0 134.989426 133.0 137.022522 146.0 137.044586 305.0 138.054001 233.0 141.069031 138.0 141.074615 123.0 143.085861 153.0 147.025604 169.0 149.041931 161.0 153.063446 237.012985 153.074921 145.0 154.077225 207.0 159.024078 195.0 160.036469 494.503021 161.043686 195.0 165.069336 320.0 166.067093 293.093018 167.069687 255.0 171.027374 2436.0 172.037933 218.816666 178.064011 1343.0 179.075455 174.0 180.082275 1195.0 185.041458 312.0 187.057388 382.0 188.062119 139.0 190.061859 194.0 191.074234 554.812012 195.025589 235.0 196.050278 181.0 197.042648 429.0 198.05603 124.0 198.593506 132.0 199.056808 204.0 206.057053 128.0 210.037918 193.0 210.055496 169.0 212.051987 256.0 216.078262 194.0 217.091507 509.0 218.096771 174.0 222.036407 1674.239624 223.043411 2261.868408 223.061188 167.455063 224.070084 2776.0 227.088669 262.0 230.096252 436.0 235.044266 142.0 248.068817 181.0 249.057831 181.0 250.072388 373.0 250.080673 255.727783 254.026199 562.0 256.042389 484.0 261.079803 550.0 262.084381 427.0 267.035339 453.0 268.041595 3697.175293 275.299347 144.0 276.102783 2830.713135 278.102509 347.0 278.118347 121.0 280.041107 842.0 281.046265 264.285431 294.058441 18041.109375 294.078033 237.0 296.057037 151.446014 296.073822 5564.376953 296.376648 134.0 298.064209 160.0 306.096832 228.0 308.075104 3697.745117 309.081818 8161.0 322.090179 1988.844238 323.108154 139.0 323.641235 125.0 323.94986 160.0 323.963959 206.0 324.027496 215.0 324.077545 596.0 324.106659 223910.0 324.127289 16432.0 324.260254 152.282944 324.639343 836.0 324.702515 140.0 324.996643 131.458328 336.107605 459.0 337.115509 744.0 338.108398 166.0 338.11795 229.0 352.136597 47279.0 352.160248 350.0 353.12561 421.338348 353.161224 145.0 354.135468 812.320251 546.667786 125.0 602.636658 138.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265377 PEPMASS=423.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-142633 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cc1)C(CCN1CCN(c3ccc(C(N)=O)cc3)CC1)OCC2 INCHI=InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30) INCHIAUX=PNTVCCRNJOGKGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265377 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265377 SCANS=1444 42.033913 1562.518066 44.013554 197.100479 55.017998 258.006989 56.049404 462.166595 58.028759 1267.549561 58.06588 147.947266 70.06498 18083.482422 70.07383 347.866089 77.038483 570.83197 79.05349 111.548141 82.066467 354.317627 84.07016 103.626846 84.080727 620.835388 91.054268 1627.823853 92.050171 142.706955 97.076439 493.684692 99.090012 130.843994 103.017639 408.059723 103.053116 164.708344 104.051399 228.155624 104.058426 80.314819 105.033211 1101.81665 105.069702 613.591675 111.089073 95.039352 115.053764 484.049133 116.062019 622.187561 117.057083 538.229126 118.040565 337.288055 119.052567 99.58889 120.043236 747.974304 120.081047 876.216492 127.054138 122.80603 128.062607 480.907593 129.069534 1227.526245 131.049713 291.184784 131.060425 489.957031 131.072418 703.470032 131.085709 863.250061 133.063934 521.167542 134.059082 265.267853 141.069534 140.101868 142.041443 75.823608 143.085388 307.477814 144.080795 109.453255 145.062698 219.960648 145.084488 158.297241 147.055664 5229.912109 148.074905 207.396317 149.061676 113.488419 158.071045 186.351379 159.042648 190.374542 159.07988 2573.327393 159.089096 210.436859 159.094315 188.606476 160.099182 1246.3927 161.059204 454.814423 172.077423 135.12085 173.107681 384.144012 174.115372 2625.203369 175.086365 7303.10791 175.100739 138.468033 187.075348 14173.524414 187.124222 86.491211 188.314209 18.626848 189.102219 451.488403 200.10762 932.382935 202.100128 103.567123 203.105484 1814.383789 203.116913 589.752258 217.122375 721.523926 218.105621 183.720337 218.128403 12286.727539 218.266953 65.545349 219.111374 285.585907 230.128937 297.205139 232.143906 3358.034424 232.166504 93.881943 322.199036 90.470833 347.171997 243.2509 362.222076 787.608459 374.185974 136.706955 375.171143 318.556519 377.186279 354.290161 392.196381 424.809052 406.21286 36942.289062 406.238892 257.553223 407.191895 75.84655 408.183807 52.823612 408.340546 28.037956 424.221771 1078.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016265378 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163469 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cn(C2CC2)c2c(ccc(-c3cc4c(cc3)C(C)NC4)c2OC(F)F)c1=O INCHI=InChI=1S/C24H22F2N2O4/c1-12-16-6-3-13(9-14(16)10-27-12)17-7-8-18-20(22(17)32-24(25)26)28(15-4-5-15)11-19(21(18)29)23(30)31-2/h3,6-9,11-12,15,24,27H,4-5,10H2,1-2H3 INCHIAUX=QZGFCCAJEIKFFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265378 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265378 SCANS=1445 41.03828 84.905228 59.012791 71.872581 189.072174 166.067444 201.072189 66.179169 209.076569 75.155029 215.072189 63.765682 216.082108 80.623779 228.079819 147.004562 229.09816 109.987038 234.083527 55.330978 234.091995 49.675259 237.069946 155.504776 242.095139 57.945038 244.076126 264.281738 244.105606 40.794914 244.11441 69.003784 248.095673 55.581894 252.082077 58.300129 256.075958 92.052536 256.112518 446.637726 257.083923 198.148102 257.094696 65.717079 263.074951 263.193695 264.083221 346.37204 268.11084 349.488159 269.084259 50.057503 270.090424 104.782745 272.107727 128.882248 276.080353 58.408478 276.115662 107.749886 278.098907 128.113892 282.091675 130.80899 284.071472 197.161118 284.112823 88.563309 285.07016 250.769958 285.079803 366.401581 286.091461 59.954319 288.104584 54.315235 289.090424 46.589615 291.1008 93.292152 295.097626 77.905807 296.068481 146.093018 296.101685 328.505463 296.110199 430.181091 298.086151 104.889641 300.061462 60.591496 300.069214 112.110512 300.102753 83.984093 301.098755 54.79063 301.108795 97.142975 303.07132 55.009552 304.075256 179.579987 304.112274 188.062576 305.084167 498.530792 306.057037 71.159248 311.056854 70.197441 312.064697 3812.084961 313.131714 29.690487 315.12265 106.517548 315.130402 26.639946 316.07724 179.527908 318.095428 94.727646 319.100708 233.446838 324.102234 1849.868896 324.118347 109.679871 325.087585 279.75415 328.084442 201.383118 328.098877 32.217316 330.053741 150.994095 330.103363 37.997944 330.145935 54.940784 331.065491 857.977051 331.089935 44.756496 332.072815 2681.342529 332.115082 66.038269 333.097931 71.289139 341.105316 69.294106 342.11377 109.315109 344.065002 51.841732 344.074677 131.710495 344.09137 437.904816 344.109711 587.081848 348.102844 101.070587 350.086212 79.153183 352.078735 26.430651 352.096527 773.423889 356.092133 64.431046 356.127655 114.185005 364.077942 1070.880493 364.097046 102.005867 364.115112 154.107376 369.129425 84.124878 372.102783 2594.296631 374.14389 40.249104 376.097412 205.471786 382.08371 82.702896 384.122314 1287.610474 385.13147 61.614273 390.118652 59.510132 392.108887 695.072998 396.094818 29.528858 396.108734 89.291107 401.148499 247.702606 404.131195 409.393433 424.135162 2699.652588 441.15979 265.723907 END IONS BEGIN IONS TITLE=CCMSLIB00016265379 PEPMASS=532.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL423582 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCC(Nc2nc(NCc3cc(I)ccc3)c3ncn(C4CCCC4)c3n2)CC1 INCHI=InChI=1S/C23H30IN7/c24-16-5-3-4-15(12-16)13-26-21-20-22(31(14-27-20)19-6-1-2-7-19)30-23(29-21)28-18-10-8-17(25)9-11-18/h3-5,12,14,17-19H,1-2,6-11,13,25H2,(H2,26,28,29,30) INCHIAUX=SCAGLYMBBLMFND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265379 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265379 SCANS=1446 56.049751 416.484558 77.039703 22.108831 79.054298 601.440796 81.069641 3260.007812 81.077545 35.217751 89.038269 39.31284 90.04615 254.774384 96.084175 40.368504 98.096413 1826.634521 150.065109 668.467468 150.075455 18.945938 151.062027 75.758629 216.951019 872.869141 218.128922 227.711166 257.1521 19.924034 269.150757 69.141174 298.190216 31.173237 367.015778 1965.861206 435.079102 4949.962891 435.102997 29.523302 447.07782 304.696716 515.141602 2178.25293 516.150696 119.783066 532.167969 928.20752 END IONS BEGIN IONS TITLE=CCMSLIB00016265380 PEPMASS=495.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dexamethasone phosphate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30) INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265380 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265380 SCANS=1447 120.967163 33.908192 415.192017 23.193077 477.147614 73.866783 495.153381 252.601242 495.158997 101.869339 END IONS BEGIN IONS TITLE=CCMSLIB00016265381 PEPMASS=338.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6053100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CC(=NO)c2ccc(CCc3ccccc3)cc2)CC1 INCHI=InChI=1S/C21H27N3O/c1-23-13-15-24(16-14-23)17-21(22-25)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,25H,7-8,13-17H2,1H3 INCHIAUX=RKIPRMWYKDVBLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265381 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265381 SCANS=1448 29.483198 34.055649 31.811348 32.663197 42.034138 3939.622314 42.039783 102.255455 44.049622 160.451126 55.054134 26.659374 56.050148 354.325104 58.065102 635.522644 68.048798 75.928368 69.844322 60.471352 69.944756 23.506433 70.010605 42.179592 70.023315 25.481359 70.030495 20.944773 70.05204 40.879124 70.058304 38.185005 70.065109 55323.570312 70.074806 923.177063 70.307587 148.292633 70.312859 85.273964 70.387566 10.092789 70.42334 14.741372 70.546043 10.331379 70.584312 19.656431 70.719246 11.99221 70.769897 18.426579 70.828308 12.887429 70.979179 50.803658 71.062279 173.067413 71.073318 99.127083 71.201218 22.436399 71.209854 19.915365 71.450691 12.906068 72.082237 125.323204 80.048927 38.209869 82.053185 112.993309 82.065613 327.835297 83.059837 367.587219 84.080795 141.769287 85.075638 195.834534 96.06826 157.037125 97.075882 571.768921 98.083824 6656.791992 98.089973 36.981033 98.095436 71.983162 98.101799 32.189266 100.097397 18.101856 101.107338 49.009914 105.068665 34.381573 111.091164 215.511032 112.098465 206.559906 112.105774 22.241713 113.081284 26.670023 113.107361 12585.166016 113.117004 108.154312 114.032059 15.336041 114.103287 60.004814 114.122643 29.553501 114.580299 10.139541 116.761429 13.435717 117.057175 47.056145 212.130966 35.959148 263.152588 26.857477 277.170746 15.246714 END IONS BEGIN IONS TITLE=CCMSLIB00016265382 PEPMASS=416.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bvt-3498 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl INCHI=InChI=1S/C16H18ClN3O4S2/c1-11-13(17)3-2-4-14(11)26(22,23)19-16-18-12(10-25-16)5-6-20-7-8-24-9-15(20)21/h2-4,10H,5-9H2,1H3,(H,18,19) INCHIAUX=WZFZJEPHYDDFCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265382 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265382 SCANS=1449 54.033401 52.362766 56.049126 396.91217 67.041512 83.928772 81.045013 133.948181 84.002579 652.784668 85.010841 145.051788 86.059708 578.019592 89.038635 285.912384 91.054741 160.414352 98.005714 482.013336 98.999672 302.098358 99.013855 952.232422 102.055443 152.001541 110.018234 79.108429 114.054863 133.031662 125.015236 12046.44043 125.026733 192.399612 126.017563 78.476875 126.032433 213.017914 126.942894 11.72296 127.012695 1236.622314 127.023148 36.77824 141.009842 331.579071 143.025864 445.563477 144.987762 64.192055 145.021805 149.105682 153.021118 1170.275391 154.970901 77.238495 155.0177 193.307617 172.983154 547.379822 188.977768 1494.133545 190.973648 139.34433 190.992432 573.622559 192.989136 145.117645 226.065796 72.977684 249.023636 322.515015 251.044632 151.167587 315.001892 7368.500977 416.04892 533.15155 418.046204 86.584854 END IONS BEGIN IONS TITLE=CCMSLIB00016265383 PEPMASS=438.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bvt-3498 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl INCHI=InChI=1S/C16H18ClN3O4S2/c1-11-13(17)3-2-4-14(11)26(22,23)19-16-18-12(10-25-16)5-6-20-7-8-24-9-15(20)21/h2-4,10H,5-9H2,1H3,(H,18,19) INCHIAUX=WZFZJEPHYDDFCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265383 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265383 SCANS=1450 148.008453 47.450733 160.060303 57.817879 191.047882 77.91835 206.03476 86.208008 217.081284 53.626438 249.054413 1998.195679 438.035522 198.626389 END IONS BEGIN IONS TITLE=CCMSLIB00016265384 PEPMASS=469.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15953121 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c(F)ccc(NC(=O)C2c3ccccc3C(=O)N(CC(F)(F)F)C2c2cnccc2)c1 INCHI=InChI=1S/C24H16F4N4O2/c25-19-8-7-16(10-15(19)11-29)31-22(33)20-17-5-1-2-6-18(17)23(34)32(13-24(26,27)28)21(20)14-4-3-9-30-12-14/h1-10,12,20-21H,13H2,(H,31,33) INCHIAUX=VKCPFWKTFZAOTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265384 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265384 SCANS=1451 52.031067 834.547546 78.033829 90.503029 79.041595 22806.009766 79.050591 402.837341 80.054932 286.588745 89.038063 555.846191 93.057396 239.033051 102.034645 108.311676 106.013512 84.963074 110.020927 632.827637 120.042717 249.700043 120.069244 279.004211 142.0457 1324.914429 149.050842 480.847443 169.056808 575.095276 181.06456 1843.38855 189.063034 17257.748047 205.076691 127.460464 206.057236 185.022476 208.055908 333.41571 222.073425 92.40593 222.085052 212.545181 228.063019 1898.507202 235.08461 91.784874 253.078979 260.035217 265.074493 78.380684 266.083496 124.4524 285.080963 63.484688 305.08905 4003.200684 307.10672 1362.841797 333.082458 771.927124 352.092041 85.779724 370.100281 334.433563 449.123749 327.018738 468.987244 51.903351 469.05896 76.750107 469.127655 18243.494141 470.444122 37.272568 471.15976 19.134645 END IONS BEGIN IONS TITLE=CCMSLIB00016265385 PEPMASS=344.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7779969 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2cccc(C3COC(CCCNC(C)=O)OC3)c2cc1 INCHI=InChI=1S/C20H25NO4/c1-14(22)21-10-4-7-20-24-12-16(13-25-20)18-6-3-5-15-11-17(23-2)8-9-19(15)18/h3,5-6,8-9,11,16,20H,4,7,10,12-13H2,1-2H3,(H,21,22) INCHIAUX=SSXKMHRQMSCUCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265385 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265385 SCANS=1452 41.038647 33.746468 43.018631 125.669632 43.054794 51.115406 45.03389 614.50354 45.038528 37.988766 55.054134 73.365173 56.050762 135.009811 70.065163 2514.700684 70.076569 58.044323 71.049225 1094.578003 71.060593 37.855736 72.04425 82.49369 72.080322 63.962181 79.055733 47.870277 84.080261 47.309505 86.05999 587.519958 88.07576 373.464386 88.668671 13.999881 91.054207 203.820541 112.072891 58.087204 112.077911 130.203552 115.054092 102.168053 128.062073 794.543884 128.072693 31.097406 128.077393 15.919034 130.08638 153.416946 141.07016 273.509705 152.062531 219.669769 153.070206 310.946564 154.077621 625.012085 155.049286 39.74284 156.05629 374.860413 156.070999 20.093065 158.073959 135.340424 165.062103 17.692984 165.069855 4310.921875 165.081848 27.329935 165.08992 23.418209 166.086075 66.924942 167.048508 48.185875 169.064407 93.60656 171.080246 5642.098633 171.096985 100.677353 178.07547 73.313972 181.064362 238.746353 181.098206 21.142572 182.072418 1839.102905 185.097321 227.510437 191.085922 184.968979 193.06543 140.173538 194.073639 81.975052 195.080093 98.550545 196.982727 25.984093 197.095963 7636.644043 197.113052 48.437859 199.109543 29.151039 202.076416 124.279999 203.084549 272.472809 206.110809 12.903629 208.088791 681.587769 211.111664 102.589378 213.094147 77.252144 215.108658 24.390711 217.099274 66.005783 218.116638 20.886438 219.079712 79.220253 221.095978 509.994629 221.105133 47.145084 223.111618 734.830688 223.146286 31.715332 225.090073 129.15332 233.097137 82.113953 234.103668 787.145935 237.126221 469.29422 237.133881 18.789711 240.15184 46.721725 249.115448 29.385826 249.126648 2182.755127 249.136688 42.48716 266.154999 224.309601 267.137695 163.440308 284.16629 161.397873 326.174713 27.686647 END IONS BEGIN IONS TITLE=CCMSLIB00016265387 PEPMASS=305.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DS-4574 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2n[nH]nc2nc2sc(CCC3CCCCC3)nn12 INCHI=InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16,18) INCHIAUX=ASIFEXZWAKYMRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265387 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265387 SCANS=1454 32.209412 34.577492 34.936039 16.454819 41.039963 41.765869 52.018639 456.588684 53.013264 141.756714 54.034985 84.877563 55.029308 105.346878 55.054363 2356.269775 55.059155 24.323547 59.990078 176.196075 59.994781 62.092857 67.054207 960.551819 68.023758 65.065063 68.048531 62.515213 69.070084 548.164795 69.974792 100.598518 77.03981 219.563736 79.054443 838.666992 79.064026 66.453209 80.048927 24.751413 81.070175 127.330856 83.083824 58.601765 83.090027 26.325457 84.018799 166.95752 84.985298 118.709198 85.969681 121.85923 87.0019 17.02961 91.054062 331.792328 93.069756 1250.447021 93.078041 14.889589 94.064613 45.879265 95.085548 1433.321533 96.019577 149.419983 97.101456 192.528992 99.000641 68.575562 100.981812 34.573505 105.06881 12.440621 108.080734 41.409916 109.100578 54.30072 110.092857 32.011032 111.001175 361.539978 111.996696 1068.338989 114.010254 17.054882 121.100845 673.025513 127.006836 57.046776 127.992737 130.277908 136.111755 89.369827 137.01564 22.649889 138.011993 35.784172 139.990768 78.899132 140.028839 84.115578 142.007767 120.759201 152.026123 19.780123 156.023621 41.676796 166.042877 39.159172 180.055115 14.901454 222.106247 2645.019287 222.125229 31.151142 237.116043 458.104919 237.122391 66.501343 238.100601 3424.669434 249.120316 57.034657 277.11203 310.735443 305.118286 1178.388794 END IONS BEGIN IONS TITLE=CCMSLIB00016265388 PEPMASS=312.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9063843 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1cc(Cl)c(CC2CCCCC2=O)cc1 INCHI=InChI=1S/C16H19ClO3/c1-10(16(19)20)11-6-7-12(14(17)9-11)8-13-4-2-3-5-15(13)18/h6-7,9-10,13H,2-5,8H2,1H3,(H,19,20) INCHIAUX=SSYLOSLCQAKDQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265388 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265388 SCANS=1455 77.03743 49.999546 91.053619 83.950096 103.055962 64.619286 115.054001 146.285568 117.069366 354.624481 133.064713 95.59053 139.029755 345.088928 141.009918 672.315308 197.036713 375.199127 231.091583 129.911484 249.103546 1307.069946 250.102921 79.371117 END IONS BEGIN IONS TITLE=CCMSLIB00016265389 PEPMASS=397.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1243244-14-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccc(-c2ncc(CC(=O)Nc3ncc(-c4nccnc4)cc3)cc2C)c1 INCHI=InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) INCHIAUX=XXYGTCZJJLTAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265389 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265389 SCANS=1456 65.044449 117.107933 77.043449 114.193336 92.052261 100.544952 94.070213 141.481094 104.052574 401.419006 107.074127 283.320068 118.066299 123.946915 128.065308 173.954163 129.04364 129.856995 129.069565 734.961548 131.073837 252.505386 132.068893 225.116943 134.059021 70.103432 141.057571 243.580017 143.063904 49.698727 152.061142 225.96669 154.065247 540.086365 156.054138 773.747986 156.079315 788.889099 167.073502 156.024292 168.079498 260.257202 170.096664 834.880554 173.08197 3628.493408 181.076324 612.547546 181.087723 370.141022 182.083435 5192.372559 195.090958 165.030563 196.098907 554.208618 197.107132 4241.59668 199.06012 126.283249 223.087753 99.410973 225.049683 51.569244 225.102707 82213.390625 225.121017 736.481079 225.351334 40.569244 225.539841 50.648949 225.548935 89.702667 225.913101 59.386677 226.078094 10.490108 226.093842 89.033302 226.228104 51.138493 226.431305 31.668169 226.545929 39.118706 226.554214 32.802155 226.661819 41.391186 226.673599 20.821939 226.79425 26.079138 227.770905 27.96043 227.935654 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265390 PEPMASS=373.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile [CCS=194.986]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(=C1Nc2ccccc2S1)c1nc(NCCc2cnccc2)ncc1 INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26) INCHIAUX=AVLYNJZZQYEFEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265390 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265390 SCANS=1457 51.033386 178.481552 52.035725 77.23246 69.050842 222.238785 77.043404 1010.266663 78.038231 1829.170654 79.058556 1480.646729 93.060204 101.727028 94.042946 428.901489 94.068085 326.222778 94.07653 104.238213 104.051552 109.015869 106.039864 83.658844 106.055367 50.1106 106.066719 41854.820312 106.079041 456.233917 107.063225 58.99931 107.231598 11.269438 107.276978 26.977932 148.020569 242.033981 173.028061 49.048382 175.031952 178.735703 187.028595 64.92942 199.033005 184.208252 200.029251 182.453537 214.04306 279.417053 223.021408 51.241955 224.025772 231.546951 226.0448 397.519287 236.031036 56.724533 241.052032 262.586914 267.056305 61.30164 268.065552 10523.575195 268.085785 99.841972 280.057587 58.158085 280.064728 319.681854 373.122009 919.20575 END IONS BEGIN IONS TITLE=CCMSLIB00016265391 PEPMASS=298.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Palatrigine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1nc(-c2c(Cl)c(Cl)ccc2)c(N)nc1=N INCHI=InChI=1S/C12H13Cl2N5/c1-6(2)19-12(16)17-11(15)10(18-19)7-4-3-5-8(13)9(7)14/h3-6H,1-2H3,(H3,15,16,17) INCHIAUX=XJQJAFGEQVKYNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265391 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265391 SCANS=1458 43.042179 6305.045898 43.047665 232.553116 45.056705 587.924561 58.048367 2251.179688 68.030594 651.510742 85.054626 258.55188 89.041183 63.038551 104.053001 46.386971 108.984398 163.611618 115.030655 88.323013 115.040001 37.790913 116.038597 61.901623 117.396301 22.503788 123.001404 913.768982 123.081932 60.38863 123.994904 218.30278 125.992188 61.470394 126.991859 35.643692 128.004532 146.817505 134.955124 83.596588 135.995255 87.156204 138.010269 181.29744 144.96228 347.86377 146.976181 86.404152 147.99556 73.973557 150.010574 327.078064 151.00676 248.686707 151.01799 1229.861938 152.01416 651.556824 156.960526 821.97113 157.063919 152.283188 158.960663 45.032486 158.976257 1613.5979 159.970993 655.220276 162.972031 162.115585 164.003006 102.980499 165.021729 662.571533 165.028381 71.3377 170.964264 176.824768 171.971024 765.867615 173.986679 316.04422 174.963043 133.712341 178.018066 163.01326 179.019577 69.128387 183.971237 536.023499 185.98674 481.201569 186.98114 820.767395 186.994812 89.199455 187.029755 16.347677 188.977692 56.421837 196.966736 60.408566 198.980026 55.633266 210.982986 943.567566 211.977066 272.648193 213.992523 188.973419 220.028625 40.949562 220.036194 180.436752 255.922226 24.676386 255.947342 28.221355 256.015076 33645.632812 256.032745 219.381256 256.489166 23.222258 256.914459 14.628199 258.012299 5032.882812 298.061401 303.214294 END IONS BEGIN IONS TITLE=CCMSLIB00016265392 PEPMASS=407.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-448 Free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1 INCHI=InChI=1S/C25H30N2O3/c1-18(2)26-14-16-27(17-15-26)24(28)20-10-12-21(13-11-20)30-25(29)23-9-5-7-19-6-3-4-8-22(19)23/h3-4,6,8,10-13,18,23H,5,7,9,14-17H2,1-2H3 INCHIAUX=BPNWUGVANKCJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265392 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265392 SCANS=1459 39.037693 45.962669 56.058167 227.141159 65.04538 1264.153931 72.085991 107.669121 85.080772 148.272247 85.083694 17.081116 86.103363 108.635887 87.094551 538.563293 91.056984 1063.4729 93.036415 4195.76416 95.458313 25.351124 98.0989 139.445648 107.051399 236.492004 111.045631 528.541443 113.109482 32.646805 116.062515 109.277458 120.707947 18.60556 120.982689 11.977052 120.988953 23.161322 121.011078 89.638023 121.019676 193.037476 121.029457 76612.007812 121.042015 2168.295654 121.057312 11.188448 121.349121 140.808334 121.35611 87.019295 121.598671 25.727825 121.624191 24.225803 121.66674 14.712742 121.67598 15.246512 121.939026 18.797726 122.012367 14.010884 122.121956 14.298106 122.201454 40.517963 122.223038 12.785837 122.7295 24.832541 122.821243 32.408947 123.030777 14.968904 127.123642 841.661499 129.071259 415.754303 129.138702 1254.877441 131.086166 11154.998047 131.098419 238.208542 132.63623 23.042345 164.070602 336.396973 165.072769 37.175781 190.086121 238.276093 206.117081 627.865662 223.111389 251.062943 249.158813 400.878754 251.105698 579.791443 296.481567 34.045357 364.193787 71.045097 407.233704 534.686462 END IONS BEGIN IONS TITLE=CCMSLIB00016265393 PEPMASS=327.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HYDROXYHEXAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1 INCHI=InChI=1S/C15H22N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H2,16,17,19) INCHIAUX=VQDAEOYLIBGCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265393 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265393 SCANS=1460 55.063499 936.969604 77.042755 1106.514648 83.090225 797.2099 95.049431 50.043686 103.056198 4736.845215 120.082642 286.840698 121.06543 1557.596191 149.071106 892.647278 185.027374 854.515137 END IONS BEGIN IONS TITLE=CCMSLIB00016265394 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TRIAMCINOLONE ACETONIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3 INCHIAUX=YNDXUCZADRHECN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265394 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265394 SCANS=1461 43.03125 199.322586 53.048111 45.019581 55.027283 473.029633 55.06385 81.763802 59.056999 654.150085 67.060593 282.022339 69.039871 110.571465 69.07515 98.450241 77.043671 177.93045 79.05896 421.299072 81.037773 69.030479 81.073097 194.14476 83.052788 159.944412 87.047867 66.858147 91.056778 397.822968 93.072464 700.236023 95.051796 113.52327 95.088036 291.699524 97.030624 314.856201 97.06662 95.377144 99.047272 69.516632 101.02726 101.763245 103.056847 179.403915 105.071342 854.665283 105.078781 66.447891 107.050621 214.674942 107.087852 147.694626 109.030373 49.036396 109.066376 260.452759 111.047379 63.209282 111.081352 180.475327 115.040558 162.905533 115.05471 109.352501 117.070923 178.765579 119.087029 207.03093 120.055618 73.651505 121.065582 2545.880615 123.043861 99.690453 123.080627 187.895569 125.06044 72.705406 127.040573 51.502178 128.060974 191.016479 131.085144 375.347961 133.065048 226.099701 135.044083 95.979622 135.081161 486.021851 137.05983 244.479965 139.07666 153.389526 141.07196 228.83342 143.086624 261.009796 144.056671 170.376389 145.101059 343.498291 147.080276 1666.725952 149.060852 59.900105 151.053833 48.813713 151.076065 197.955032 153.093704 44.876785 155.070175 49.158543 155.084045 161.788193 157.064484 80.429947 158.072388 252.703674 159.057373 66.273071 159.064209 53.122631 159.080795 1266.834106 159.088638 67.381821 161.090317 64.405998 161.095993 382.435242 161.10611 88.132431 163.077087 55.627613 167.082291 166.486298 169.06395 84.087563 169.100525 43.405067 171.080765 914.738342 173.096039 854.689697 179.070251 88.34256 179.087082 66.926285 181.101471 90.951103 183.078964 129.129303 184.049271 60.678829 185.095032 268.995819 187.075638 572.559631 187.111908 203.174072 189.068604 99.913078 192.094559 45.122841 193.096573 64.060555 194.105667 82.085724 195.079041 219.518326 197.09668 193.907333 197.13353 294.441193 199.110458 158.668869 205.103363 57.488365 207.108459 58.319687 207.119186 94.867287 208.088531 139.491653 209.095734 425.296844 212.081711 45.325947 212.118118 160.204773 213.126801 1677.248901 213.133591 46.894032 215.141754 177.275772 219.081345 88.030846 221.093521 89.937241 221.100235 80.415955 223.11145 569.232422 225.127014 917.261841 227.105347 75.372742 227.141937 154.945984 231.112991 74.565865 235.111389 322.962738 235.148361 99.635605 237.090195 30.275002 237.127335 618.919495 237.136292 51.46101 239.143051 266.426727 241.120621 198.039474 246.103638 43.35675 248.120193 224.698593 251.109741 129.513718 251.143845 277.053589 253.116623 59.097401 253.121994 185.96434 253.157486 369.74411 257.133148 74.329819 260.12027 85.201401 261.126221 157.171127 263.142578 1028.27832 265.124969 58.149113 265.158936 272.782318 267.139435 205.317566 273.127197 79.385429 275.108185 51.301277 275.142609 372.188782 278.128571 199.459366 281.152313 290.410187 283.136932 46.697784 291.138214 277.387115 293.153687 467.437408 295.134033 55.439041 297.146606 104.601509 303.137604 123.753967 309.145508 69.45668 311.160156 225.374008 311.167786 202.982178 321.148102 369.514954 339.160461 456.802521 397.204681 294.145142 END IONS BEGIN IONS TITLE=CCMSLIB00016265395 PEPMASS=369.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MIV-150 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)c1c(O)c(C2CC2NC(=O)Nc2ncc(C#N)cc2)c(F)cc1 INCHI=InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27) INCHIAUX=NKPHEWJJTGPRSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265395 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265395 SCANS=1462 42.643082 12.109201 43.030792 90.444489 53.769817 11.173472 57.042 1737.310791 76.022781 20.907024 93.047684 39.157928 93.071999 13.375302 103.031059 3507.959717 104.030769 62.59248 109.047409 78.842888 115.055168 528.636597 120.051338 26.482895 120.056847 2029.708862 121.041183 691.316589 123.061935 46.263775 133.04599 380.762787 135.061142 207.738602 141.068939 139.380951 145.065414 47.265152 146.035004 5685.177734 146.044998 84.298508 146.053589 596.985779 146.067108 71.709068 148.07283 15.374993 151.054871 54.599915 158.098358 81.007668 161.077072 365.755585 163.055328 1388.506714 173.052139 41.853195 179.085876 46.787064 181.065231 578.866821 187.077255 38.492573 189.071228 323.940002 207.081436 5514.44043 207.99408 11.017887 224.108215 104.71537 225.091248 154.720322 369.186279 16.831717 END IONS BEGIN IONS TITLE=CCMSLIB00016265396 PEPMASS=292.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AQ-13 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19) INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265396 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265396 SCANS=1463 41.039921 64.142593 58.065098 2408.647705 86.096443 13658.12793 86.105957 284.973999 100.112061 182.131363 114.128021 3694.827148 152.909317 14.272685 155.059311 63.399986 156.067612 346.579865 164.025894 4229.605469 165.302521 14.845902 191.036728 1300.763794 191.046829 167.442642 193.034897 78.179176 219.068314 3719.040771 222.11763 10.695281 292.157806 631.5495 END IONS BEGIN IONS TITLE=CCMSLIB00016265397 PEPMASS=357.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGS 15435 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(-c2cnccc2)c(CCCCCC(=O)O)c2c1ccc(Cl)c2 INCHI=InChI=1S/C20H21ClN2O2/c1-23-18-10-9-15(21)12-17(18)16(7-3-2-4-8-19(24)25)20(23)14-6-5-11-22-13-14/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,25) INCHIAUX=BYQANTGKEVLUKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265397 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265397 SCANS=1464 41.039295 190.353531 53.038025 88.137566 55.017971 140.866898 55.05439 195.229813 56.049168 315.768768 67.054321 69.216072 69.033119 111.993889 69.070045 520.999756 71.048882 66.783127 73.064178 225.100403 77.03875 79.609924 79.054543 357.071381 80.049942 70.766273 97.064865 72.646614 119.060226 108.90863 144.081665 130.149963 166.090424 52.152382 178.035751 56.584801 181.089966 49.365067 205.07663 662.574158 205.086777 69.074402 208.100494 464.158936 219.089478 272.334595 219.104279 80.469795 220.099197 3665.641113 228.057831 69.499573 230.092499 25.598986 232.11113 91.966309 233.10463 164.764145 239.035416 91.146461 240.051834 123.353249 240.057907 42.772884 242.060898 523.444336 242.095764 118.176186 243.068665 962.9021 245.119644 67.506485 247.119217 146.823212 253.052063 114.169907 254.074493 195.986374 255.048203 123.950249 255.068466 12612.817383 255.080383 168.323151 256.087036 185.1436 257.12027 211.101837 259.121704 40.744705 259.135895 970.9505 266.07373 764.862793 268.089722 134.640945 268.111084 52.111008 269.12326 262.357544 270.069916 89.801781 275.154083 88.291901 276.161255 358.399567 277.065491 61.189983 278.072784 207.352264 279.067444 119.68705 280.089142 454.810791 281.062927 47.94017 282.081299 89.753021 284.085785 285.423767 285.137878 164.443039 286.078522 55.092583 286.146423 588.476562 287.130981 418.818359 292.09024 645.516907 294.103333 386.727356 295.097198 430.598358 295.111084 116.889381 297.117096 77.685013 303.147705 34.599068 304.090302 140.039978 304.163116 94.234581 306.086212 242.151779 307.075134 95.577827 309.115234 62.343166 310.102325 232.058945 311.131073 264.976471 321.116638 665.039551 322.099915 1120.427979 323.090424 38.503925 339.115997 208.855896 339.125641 6797.451172 339.149536 75.782837 357.137329 975.394836 359.134186 130.526154 END IONS BEGIN IONS TITLE=CCMSLIB00016265398 PEPMASS=370.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zidovudine monophosphate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)O)O2)c(=O)[nH]c1=O INCHI=InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20) INCHIAUX=OIFWQOKDSPDILA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265398 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265398 SCANS=1465 96.043488 39.750992 120.964508 50.727509 1165.341309 10.386959 END IONS BEGIN IONS TITLE=CCMSLIB00016265399 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cinchonine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2 INCHIAUX=KMPWYEUPVWOPIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265399 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265399 SCANS=1466 37.007359 52.048717 39.023632 48.205315 41.038635 138.649841 42.034225 219.190033 44.049713 294.285309 51.023003 204.664688 53.038563 479.586151 55.054298 517.545532 65.038681 375.432739 66.045975 53.363861 67.042465 241.146347 67.054352 983.351562 68.049263 326.042206 70.065575 129.477158 77.038048 903.027954 79.05423 2531.298584 80.049454 500.40683 81.06971 2106.909424 82.065231 1009.511658 84.079361 191.790756 91.053711 780.62616 92.11055 24.129684 93.059608 75.115013 93.070786 289.753723 94.065765 120.584198 95.048393 45.50251 95.084717 141.508957 96.080292 264.909485 101.038223 57.146427 105.069565 185.80719 106.064705 161.482361 107.084373 82.127106 108.080803 484.8078 108.089539 45.142818 110.096397 277.582458 115.054077 546.135193 118.065857 41.957066 120.079681 45.584404 121.088417 79.172798 122.095856 147.544037 128.048904 941.208252 128.053162 114.661636 130.065445 1621.431763 134.09639 610.949219 136.111526 54.148022 142.065125 1649.840332 142.073807 55.811573 148.111923 38.244423 154.065369 624.424927 155.057693 45.215702 156.042267 155.400711 156.080627 1131.678833 158.059647 105.830948 165.073669 65.393906 166.064819 228.922485 166.123657 112.51078 167.072922 682.265015 167.096542 13.604964 168.046265 38.117977 168.081314 761.594116 169.07489 303.346802 172.076279 254.301086 180.081909 403.185242 181.077103 214.211578 182.096008 77.118622 183.067017 58.733368 183.092102 131.673767 184.075882 100.280075 193.090347 88.635124 194.096161 245.19989 196.074478 49.723427 196.110718 116.702126 197.107925 251.750351 203.778946 28.537445 206.097458 143.405731 208.112061 193.611908 209.119034 51.000916 220.110672 63.458984 221.107742 93.958313 223.123474 390.398071 224.143097 81.353134 234.122787 241.529419 234.130814 181.957153 235.122269 339.562225 236.143356 180.727158 246.130508 32.585876 248.145004 277.668701 252.141998 115.66449 267.187317 127.845367 275.154602 87.656662 277.169952 3166.337158 277.179932 114.337814 295.16214 45.834236 295.180054 9840.185547 295.194702 76.725899 END IONS BEGIN IONS TITLE=CCMSLIB00016265400 PEPMASS=399.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,8,8-Trimethyl-3-[4-(4-pyridin-2-yl-piperazin-1-yl)butyl]-3-aza-bicyclo[3.2.1]octane-2,4-dione [CCS=205.445]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C INCHI=InChI=1S/C23H34N4O2/c1-22(2)18-9-10-23(22,3)21(29)27(20(18)28)13-7-6-12-25-14-16-26(17-15-25)19-8-4-5-11-24-19/h4-5,8,11,18H,6-7,9-10,12-17H2,1-3H3 INCHIAUX=NCMIPRCQUMYAEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265400 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265400 SCANS=1467 67.053391 852.927979 69.070061 768.13208 70.065659 264.270996 72.080009 634.711792 78.033592 6769.125 78.040871 154.302155 80.04998 305.252136 93.069557 199.994858 94.065582 1696.037598 95.059578 629.996582 95.08519 556.610596 98.05983 570.248718 98.096054 2144.934814 98.105431 103.068611 98.110878 47.111492 104.048073 359.121765 105.044495 729.708374 107.060333 488.142365 107.086815 244.571182 109.100975 11907.139648 111.11692 176.375641 119.060226 1958.147949 120.082062 134.91423 121.033981 69.27787 121.06498 325.267578 121.076363 126458.109375 121.088623 2562.940186 121.396255 226.278687 121.64946 34.713551 121.805023 21.094341 121.817986 19.97427 121.861763 38.773586 122.443695 43.452831 122.773262 36.739281 123.116814 983.430725 123.127235 84.298454 123.243584 22.713551 123.84803 44.409946 131.059174 378.47168 132.067581 782.955383 135.093857 46.825043 136.112625 848.164673 137.095657 3118.749512 147.0914 14316.040039 147.108948 84.289879 148.110657 173.35849 149.107407 4445.796875 150.103729 111.982849 154.122482 274.963989 160.088196 74.718697 166.123291 2302.988281 182.117264 1024.052612 194.117798 2527.585205 236.163986 3221.478271 279.206329 5323.829102 305.221344 1457.3573 397.255646 112.467461 399.275757 32159.619141 399.301971 198.074371 400.450165 16.303602 400.791229 26.243568 401.367615 11.495711 END IONS BEGIN IONS TITLE=CCMSLIB00016265401 PEPMASS=391.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY 61-3606 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1 INCHI=InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25) INCHIAUX=JWQOJVOKBAAAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265401 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265401 SCANS=1468 69.044334 68.956284 78.03257 154.130737 81.044716 213.405807 83.058357 110.51915 83.062469 74.699593 92.037323 102.729607 93.04451 557.353699 106.02861 196.40799 108.030884 170.590179 109.039085 171.86908 118.039886 337.89035 118.045685 58.345436 121.040398 831.652161 131.025101 168.963211 146.034027 901.084534 146.049225 79.122528 156.06929 150.780334 163.061203 325.764893 169.076538 181.72908 183.055756 64.24514 185.071838 343.890259 187.062119 126.20015 194.159958 50.830383 199.049683 38.762527 211.060913 43.676258 211.076675 77.970329 213.066284 969.132996 228.089264 314.194244 229.097763 1870.603149 230.091766 29.641699 237.060898 170.67514 237.069229 53.251675 238.072021 2413.82251 238.083374 105.197075 250.060684 61.865353 253.081924 201.476898 255.083771 93.603142 256.069519 176.3806 271.119873 592.184937 272.102753 1569.483154 291.061127 221.394943 302.106262 55.913296 303.107086 88.915359 308.092896 148.746475 313.094391 119.518867 329.090363 976.615967 330.098785 2540.081055 331.095367 178.478653 341.089478 102.478973 342.098511 293.602539 347.13092 93.998619 347.140167 34.404636 348.14859 122.680954 349.152252 71.834023 358.093414 6304.958008 358.114044 76.002785 359.130737 94.507729 359.362305 32.641273 374.095734 81.053528 374.125031 27198.048828 374.146332 318.959534 374.295288 14.530355 374.60672 12.640494 375.159882 125.611626 375.385529 17.222486 375.800903 33.038486 377.258392 15.788857 391.151398 1828.185791 END IONS BEGIN IONS TITLE=CCMSLIB00016265402 PEPMASS=484.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lenampicillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1 INCHI=InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25) INCHIAUX=ZKUKMWMSYCIYRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265402 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265402 SCANS=1469 25.783195 11.0 34.000244 11.0 40.484921 11.0 70.330521 11.0 79.053383 144.0 85.507286 11.0 106.063957 589.0 114.000862 67.0 114.037758 86.0 123.04097 113.0 156.015182 82.0 156.447067 11.0 158.251724 11.0 160.036942 75.0 164.043488 62.0 164.051544 75.0 213.063431 84.0 250.049408 121.0 277.096863 29.0 295.022644 48.0 295.046936 24.0 312.732117 11.0 333.887177 11.0 345.593872 11.0 354.086487 89.0 375.00058 53.0 456.520111 11.0 501.158936 11.0 605.106812 11.0 608.26355 11.0 707.886108 11.0 799.140198 11.0 1119.562134 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265403 PEPMASS=462.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lenampicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1 INCHI=InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25) INCHIAUX=ZKUKMWMSYCIYRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265403 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265403 SCANS=1470 20.885767 23.129118 39.022797 80.069023 42.033459 81.025063 43.017948 6041.433105 43.023602 233.027557 44.978676 96.562988 53.038471 114.283478 58.994156 76.542191 68.013084 318.431122 68.049423 118.930222 69.033455 339.410736 69.044548 141.285416 70.064796 895.779846 72.080872 138.942368 74.005653 1224.067749 74.009758 68.362984 77.038177 176.118195 79.053841 4723.692383 82.065269 238.806274 84.084007 85.205544 86.006035 875.77887 87.026138 1165.753174 89.016701 59.684059 89.023132 100.627815 90.044922 90.033577 91.05426 2468.429443 92.050911 50.218636 94.064987 226.348343 95.071098 57.790318 96.043823 195.958908 96.082222 34.265102 98.060303 228.174225 99.044945 75.213821 101.037712 49.494591 103.054359 296.806793 106.065094 49307.335938 106.077454 519.544739 106.232971 42.383152 106.270035 17.814362 106.370445 23.261093 106.734314 19.714914 106.83358 38.774284 106.858627 19.33548 106.943192 28.679075 113.023514 3666.769531 114.00058 4369.68457 114.037361 9368.834961 114.997955 103.580467 115.032196 140.432343 115.054726 90.814064 115.997253 273.423645 116.033546 612.480408 116.052597 119.749199 117.057076 263.379028 118.04071 436.746216 118.065086 5625.085449 119.049316 779.083435 120.082169 197.347916 121.009636 1095.87793 122.060143 223.156189 123.027229 150.627655 123.053947 64.158714 123.063133 70.504883 126.036339 153.362228 128.0504 912.504822 130.064896 418.034149 132.080292 326.166992 134.059998 108.409142 135.026489 112.059464 137.04248 212.715347 137.070847 459.57486 139.085907 173.09668 141.04834 241.215363 142.031204 394.657257 143.062805 77.535858 145.077759 106.438904 146.060196 1787.835449 146.079681 74.876846 147.026871 625.824463 155.069778 17.603497 158.059082 186.169022 159.067505 52.261044 160.04274 11498.986328 162.037888 672.53363 164.053162 1783.508789 165.065765 836.847717 167.081696 74.649757 173.070389 77.240692 174.05542 5867.199707 174.070587 47.062824 178.03215 80.825249 185.072235 90.542999 187.055038 549.392456 190.033447 137.880966 191.03624 119.488464 192.047913 2741.496338 193.060898 405.516205 205.043152 76.227753 211.072021 746.424316 215.044601 156.24292 216.049515 61.63105 216.082489 37.589684 218.025528 592.620972 218.077805 72.482239 231.078918 162.72049 242.063843 76.910759 259.088654 632.515686 261.105835 196.251404 272.061737 129.062866 287.08493 150.978149 289.10199 185.129028 304.088318 124.149643 305.095612 386.539551 333.091003 393.718109 END IONS BEGIN IONS TITLE=CCMSLIB00016265404 PEPMASS=447.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD 7009 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2 INCHI=InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-8-9-26-12-20-14-27(15-21(13-26)31-20)11-18(28)16-30-19-6-4-17(10-24)5-7-19/h4-7,18,20-21,28H,8-9,11-16H2,1-3H3,(H,25,29) INCHIAUX=JRHUUZPSMQIWBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265404 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265404 SCANS=1471 42.03336 261.731018 44.049698 2624.060059 44.05497 55.372772 47.041611 42.59774 56.049969 178.399414 57.033157 108.689217 57.055767 122.744377 57.069733 550.95459 58.065071 7990.912109 58.071178 236.081177 58.459995 13.991313 58.775627 31.828005 68.048935 114.748604 69.056755 101.698776 70.064835 1265.779419 71.92733 90.994553 72.080704 22502.119141 72.090111 205.56987 73.087029 131.443726 82.06488 528.110046 84.080902 798.88147 84.087044 102.741142 85.075752 196.16188 85.089523 18.639376 86.059753 342.424835 87.092094 833.367371 88.039413 5645.804199 94.065125 175.756409 96.067825 47.517689 96.080711 179.629364 97.089706 122.699074 98.060257 381.904205 98.09584 564.917114 100.075729 741.437012 102.091225 627.150696 110.059555 69.246971 110.096611 190.794113 111.068321 203.909454 111.090309 107.388977 112.076035 564.130981 112.093033 114.835564 113.070602 351.516815 120.043358 274.809845 120.079071 79.734375 124.074921 219.371552 126.089531 162.110596 129.100769 214.25946 130.038071 55.040749 130.065659 578.238037 131.081696 750.693054 132.044891 311.605347 137.108002 23.579033 141.102066 827.216492 154.111023 196.040726 155.118393 1180.862427 167.115845 124.989037 167.121933 147.661865 168.12558 154.896378 169.132965 302.937408 199.142242 105.283791 212.175049 185.568405 219.113373 3084.528564 228.134293 113.800041 233.128571 112.931137 245.119781 59.932098 245.130341 220.844681 246.135773 87.699928 304.153778 42.762791 304.165283 4913.938477 304.185333 24.282183 304.193542 59.065681 330.181152 8689.020508 330.680237 69.954399 345.191528 54.222042 347.018677 22.978941 347.172363 47.731285 347.207733 46848.960938 347.231201 245.133179 347.35675 22.177681 348.274994 65.047379 348.431854 24.311169 348.5271 19.089499 348.578461 13.825541 349.209961 160.94046 373.185516 536.808411 391.18158 164.109528 391.197571 24369.472656 391.222626 238.470917 392.943298 34.435654 END IONS BEGIN IONS TITLE=CCMSLIB00016265406 PEPMASS=473.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dexamethasone phosphate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30) INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265406 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265406 SCANS=1473 43.018368 79.460442 45.034046 53.672958 55.05439 85.615585 57.070648 16.42198 67.054321 128.916992 69.033272 128.865005 69.069695 95.419853 71.049522 65.267052 79.054375 99.565727 80.974312 41.744694 81.069122 47.326756 83.049454 38.035862 87.043205 33.197021 91.054565 119.458984 93.069244 279.070526 95.049011 69.394836 95.08477 66.371635 98.984299 501.774384 105.069824 286.470367 107.085144 247.666901 109.101799 96.092857 110.985062 87.751724 111.081055 136.133148 115.053261 71.323097 117.069145 221.857254 119.084633 274.972748 121.064453 686.239624 121.103104 87.333786 123.081551 83.058235 128.061752 107.527969 131.084976 244.597122 133.065338 115.48381 135.080948 290.321503 137.094727 163.026901 143.087097 115.650085 145.067535 66.991295 145.100845 45.032578 147.080292 999.673889 149.096298 93.00251 149.209198 36.220669 151.074982 38.631413 153.091476 61.367081 159.080429 489.705292 161.094833 149.286545 171.081573 369.142914 173.09668 201.652054 185.096619 284.04248 187.077087 274.672882 187.112381 35.524323 189.093521 50.121681 194.108139 20.619175 197.096146 93.04808 197.133469 99.737099 199.112122 78.301308 201.090714 43.844856 209.093094 30.455164 209.101715 36.577923 211.110992 224.709427 213.128479 89.073921 215.145523 72.413017 219.12207 72.738098 221.095688 97.447891 222.099579 130.931183 225.130142 143.250839 227.142319 379.793152 227.147125 50.288315 234.140411 22.422083 235.111221 246.445938 237.127533 643.632385 239.106857 58.85548 239.146423 38.167114 249.126907 171.432526 253.121185 116.098518 253.159912 197.10051 262.133942 27.908529 263.142609 90.039032 265.159424 82.661812 267.139038 78.070114 267.174744 101.01696 275.145325 104.263542 277.158051 190.699738 279.176086 91.121696 281.192352 43.20871 286.136963 46.578571 286.188324 17.743113 289.157654 27.784752 291.175537 206.609802 291.18399 27.403637 295.16806 80.065903 301.161652 177.638565 307.168121 213.075775 309.184723 173.781219 319.168488 270.772156 337.17688 150.296906 END IONS BEGIN IONS TITLE=CCMSLIB00016265407 PEPMASS=415.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=podophyllotoxin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3 INCHIAUX=YJGVMLPVUAXIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265407 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265407 SCANS=1474 43.017643 115.037018 79.054649 100.136696 91.053978 157.069565 105.070099 80.425499 107.048996 71.870651 109.06424 34.822701 115.054153 1261.975342 117.069534 2363.803467 121.028366 56.436565 121.06517 106.225983 122.036087 693.037109 123.50872 61.400124 127.053825 279.907471 129.070435 147.701035 131.049362 417.640167 133.06517 268.370361 135.043915 751.407349 143.048584 382.455231 145.065094 2274.084961 147.043732 74.441536 147.078781 81.753151 151.041031 170.165894 155.046921 236.015671 161.059448 438.725555 171.045898 29.764166 173.060318 913.056091 175.077042 364.655548 177.056778 159.937317 185.059769 1314.278442 188.046875 194.321823 189.054718 1012.830811 201.054657 412.593231 203.070297 490.528381 219.065338 1099.108398 225.05835 25.407919 229.049576 440.162567 247.059418 815.704895 254.054932 44.871651 267.062164 38.356632 282.088135 736.415527 282.095642 47.500626 283.060791 104.35582 290.093781 44.112186 298.082611 531.276306 305.0784 55.669853 307.092194 139.136856 312.103119 160.22496 313.105408 461.311401 321.110992 199.043442 336.100677 57.832993 351.121613 61.024563 364.091431 63.628456 366.102386 111.82206 367.076416 53.333366 END IONS BEGIN IONS TITLE=CCMSLIB00016265409 PEPMASS=432.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=podophyllotoxin [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3 INCHIAUX=YJGVMLPVUAXIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265409 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265409 SCANS=1476 23.638226 11.0 24.476334 11.0 25.395483 11.0 27.386429 11.0 29.725889 11.0 41.421658 11.0 64.392036 11.0 85.028687 100.0 91.052238 111.0 91.685776 11.0 92.235519 38.0 104.194893 20.0 104.978722 180.0 105.072075 84.0 109.789452 11.0 114.963776 11.0 115.054893 836.0 117.069756 785.0 117.81543 63.0 118.486359 11.0 122.037224 185.0 127.054016 227.0 129.945312 21.0 133.064743 165.0 135.045578 395.0 142.037903 94.0 143.049911 126.0 143.058014 123.0 145.06488 960.956665 147.043457 90.0 149.025085 132.0 151.039276 88.0 151.04892 95.0 154.051788 11.0 161.061234 209.0 166.061295 96.0 173.060608 410.0 174.324219 11.0 174.386429 11.0 175.075485 321.0 175.25238 29.0 182.908752 60.0 185.059494 785.0 185.066818 117.0 188.047287 171.0 189.056198 367.0 195.065231 68.0 195.102524 89.0 200.043076 94.0 201.054214 181.0 203.071899 140.0 203.100174 94.0 211.756409 20.0 216.074921 89.0 219.066742 714.0 229.006699 42.0 229.049316 435.0 229.05661 91.0 247.059723 658.54303 248.066513 96.0 250.827377 11.0 267.055939 87.0 269.082275 68.0 275.095215 83.0 279.239594 11.0 282.090454 545.0 283.055511 26.0 289.083893 144.0 294.089996 97.0 294.116943 89.0 298.085205 205.0 306.085846 178.0 307.102722 128.0 310.536224 11.0 312.10025 331.0 316.94577 11.0 319.092255 207.0 322.119995 74.0 332.064423 76.0 335.096497 55.0 336.100677 98.0 347.093353 56.0 348.103577 196.0 349.676025 21.0 350.598846 11.0 351.122498 65.0 352.12265 210.0 366.111633 129.0 366.136078 50.0 379.122406 291.0 396.99646 57.0 397.129974 136.0 397.165466 23.0 397.450348 14.0 407.736145 11.0 409.170868 11.0 417.986298 11.0 431.294281 109.0 434.418121 11.0 482.711243 11.0 493.732758 20.0 512.345276 11.0 514.737061 11.0 579.407288 11.0 645.076721 11.0 675.210754 11.0 704.680359 11.0 756.411438 11.0 868.958801 11.0 873.501892 20.0 890.798767 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265410 PEPMASS=434.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163527 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1 INCHI=InChI=1S/C25H20ClNO4/c1-15(28)31-24-21-11-8-19(26)14-22(21)27-25(29)23(24)18-5-3-4-17(13-18)12-16-6-9-20(30-2)10-7-16/h3-11,13-14H,12H2,1-2H3,(H,27,29) INCHIAUX=XKEBPNSKHSXNLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265410 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265410 SCANS=1477 69.070442 85.050377 77.038284 1730.246216 77.047371 93.005852 78.046486 728.329956 91.053825 1498.324951 93.072395 107.559036 95.471764 11.860667 103.053612 1689.316528 106.040497 259.053925 107.082817 71.339279 121.064705 47653.226562 121.075211 78.96653 121.100952 14.519592 121.221527 25.184853 131.049103 2369.614014 154.004898 597.033203 179.98468 300.627441 192.08139 85.229401 193.089081 431.427399 193.188766 12.830043 204.080048 211.666718 220.07843 205.737015 221.083603 893.079407 228.059311 416.571777 238.039917 233.906219 256.052795 536.041992 283.039673 58.485226 284.047119 37619.5 284.095612 38.147247 285.086548 51.719776 286.065918 65.897346 313.051727 16.196947 347.297333 88.37735 377.077728 33.529804 392.104736 14611.259766 393.909882 22.257818 435.307678 110.992096 END IONS BEGIN IONS TITLE=CCMSLIB00016265411 PEPMASS=456.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163527 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1 INCHI=InChI=1S/C25H20ClNO4/c1-15(28)31-24-21-11-8-19(26)14-22(21)27-25(29)23(24)18-5-3-4-17(13-18)12-16-6-9-20(30-2)10-7-16/h3-11,13-14H,12H2,1-2H3,(H,27,29) INCHIAUX=XKEBPNSKHSXNLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265411 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265411 SCANS=1478 23.242817 11.0 35.845249 11.0 59.086697 11.0 69.070442 120.0 95.085426 68.0 105.070473 87.0 109.100998 85.0 137.095139 44.0 154.055695 43.0 162.90889 11.0 163.113434 11.0 184.680298 21.0 194.127518 102.0 196.139359 11.0 202.695251 11.0 312.943268 11.0 315.253601 70.0 323.220306 108.0 335.243164 11.0 364.269165 11.0 414.085358 607.0 415.050201 94.0 416.196503 12.0 450.113159 20.0 456.094055 76.0 498.981445 11.0 553.60022 11.0 629.691895 11.0 671.135864 11.0 803.10553 11.0 816.890808 11.0 980.751404 11.0 1123.454468 11.0 1133.055786 11.0 1214.926514 11.0 1223.723389 11.0 1260.922852 11.0 1265.455444 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265412 PEPMASS=513.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKBA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36) INCHIAUX=HMMGKOVEOFBCAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265412 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265412 SCANS=1479 41.039143 133.963303 43.018898 152.13028 53.038475 65.946457 55.05439 366.21701 57.033646 83.076469 57.070286 253.55986 57.158691 15.791461 67.055252 259.770813 69.069931 1205.180054 79.053787 227.423203 81.069763 1171.263794 83.05127 114.161346 83.085739 386.16687 91.055016 307.765747 93.070587 777.580688 95.04847 474.383392 95.085365 2383.013184 97.064873 145.601395 97.102051 132.121048 105.069603 920.72998 107.08551 1061.290039 109.100769 1448.509644 111.116631 236.716965 119.085022 1414.60376 121.063072 239.653168 121.101471 1259.58667 122.159607 46.079475 123.08094 191.649673 123.116722 792.073364 125.133102 109.170868 131.085464 474.59201 133.100952 963.112793 135.079391 816.137329 135.117706 432.167023 137.09552 177.029175 137.132507 392.801361 143.08493 125.839684 145.101135 473.475189 147.115311 483.208221 149.096756 593.276855 149.132538 204.745926 153.090652 155.05011 157.099564 299.47406 159.115845 773.700134 161.096085 479.640869 161.132477 422.023987 163.112518 33.363968 163.14917 167.607819 165.091187 128.355057 172.120285 74.912598 173.093475 123.774063 173.133194 486.275299 175.147781 248.533157 187.148865 106.968414 189.160934 68.309578 191.180267 162.532928 195.118286 67.004288 197.132629 114.525574 199.148468 83.54332 201.126709 270.335327 203.143875 300.897003 207.137268 292.527893 213.124924 89.081146 215.178818 293.979187 219.138336 151.338181 229.160294 102.355232 229.198853 111.743584 233.192551 368.676514 243.212387 72.379738 247.133362 83.434654 251.180725 55.730427 257.22403 69.155434 269.228088 107.88903 270.191681 52.288692 273.220276 82.995979 283.239441 48.119938 287.240051 169.213928 307.155273 546.772583 307.207336 72.835915 311.202484 94.582756 371.228333 55.6269 389.233795 71.529465 407.336548 151.170792 435.324646 318.110138 453.339264 297.681915 495.349121 124.691673 513.357239 5276.705566 513.436462 38.470318 514.388184 89.451973 END IONS BEGIN IONS TITLE=CCMSLIB00016265413 PEPMASS=348.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nafamostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1cc2c(cc1)cc(OC(=O)c1ccc(N=C(N)N)cc1)cc2 INCHI=InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) INCHIAUX=MQQNFDZXWVTQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265413 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265413 SCANS=1480 43.029015 104.474792 65.038834 596.035583 92.049095 2179.095703 92.058861 27.630533 117.048172 142.337601 120.044357 8612.445312 120.056473 168.922058 143.047791 97.782616 145.039169 208.283646 162.066605 2463.106445 170.060043 1289.718994 187.086716 2438.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016265414 PEPMASS=584.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=t-0156 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2c(c(OCc3ncccn3)ncc2)c(=O)n1Cc1cc(C)ncc1 INCHI=InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3 INCHIAUX=JEMJAABFSYOLAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265414 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265414 SCANS=1481 66.033966 301.559875 77.038567 557.356934 79.05439 914.343933 81.044601 322.695618 93.044846 236.686279 94.065422 585.618469 96.092445 14.436065 106.065147 6847.107422 107.067352 78.516724 108.081017 91.984329 109.039345 484.773499 122.060013 583.682861 145.076553 68.439461 156.069153 81.963013 159.056061 97.39106 181.074539 98.85141 183.078125 266.512024 196.086716 139.179871 198.102921 2026.8396 281.055939 106.745346 295.0737 103.721016 311.092834 100.299149 311.103668 198.227097 326.088959 359.976257 327.08139 60.147091 327.096985 710.220642 338.089325 581.445435 355.092926 1575.453857 355.12384 58.618168 367.091522 75.042595 369.105408 161.060577 370.116821 563.360474 372.134369 80.664482 373.082367 32.741539 375.100311 64.64621 375.114929 90.21299 386.102722 164.354431 387.110413 717.393127 388.125671 126.521095 398.099823 167.562164 399.116058 249.91008 401.123901 232.5672 402.141785 51.66486 403.10199 209.01033 403.147949 219.232971 405.11972 260.146179 413.088867 475.824341 416.122437 168.445877 417.119751 488.43335 417.129852 151.430252 419.134674 865.492676 428.098175 214.985214 428.113892 779.514526 431.099884 230.77681 431.144928 156.66037 432.158325 193.480469 435.13269 57.292999 445.113403 925.449036 448.15329 35.375374 449.145935 972.258789 456.153198 53.957222 459.14328 303.979126 460.138672 2935.695557 463.124786 1223.57312 473.1586 298.301483 476.14444 376.8284 476.184631 138.597733 477.036621 47.820637 478.149933 1708.923218 478.184082 42.92115 479.147156 297.226837 491.166229 312.50238 503.162476 95.681328 507.193542 68.063889 510.175323 81.016747 523.181946 63.914192 534.180115 586.393005 550.17511 72.671547 552.191345 158.455841 554.1604 100.745911 556.218811 186.452484 566.203674 4913.318848 567.23291 137.808395 569.188171 78.438873 583.981873 35.065781 584.108032 28.228733 584.215088 6881.688477 584.24646 13.281075 END IONS BEGIN IONS TITLE=CCMSLIB00016265415 PEPMASS=562.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MI-773 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38) INCHIAUX=IDKAKZRYYDCJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265415 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265415 SCANS=1482 39.022915 51.050346 41.03896 87.254776 44.049713 493.602203 53.038258 26.51948 55.055355 112.970337 56.049427 191.766098 57.070019 1330.469604 57.075596 31.289253 58.066032 41.189186 58.077339 49.757957 69.044861 111.131119 69.070992 65.496208 73.039703 366.447205 79.054871 209.760468 81.069893 2847.892578 83.085281 59.615524 84.043999 913.349548 84.056931 38.403679 84.080437 134.213654 85.039528 66.980255 85.100433 38.291157 95.070702 45.578438 95.086319 644.955078 96.080467 318.098633 97.064537 81.657448 97.101364 33.44746 98.096619 370.039856 99.055855 181.880051 99.080376 128.200226 100.112076 804.303345 101.070763 344.051666 110.097687 46.694588 112.074097 54.059696 112.112228 958.332275 114.091049 658.643066 114.128067 1008.92218 116.098221 28.302063 116.10733 2287.326172 116.114166 42.564987 139.122589 68.400032 140.107712 2231.797363 142.122986 434.72821 154.087845 54.617123 155.005554 60.116405 157.132446 234.409164 164.027542 29.626303 166.005447 1762.929565 166.019592 43.595291 167.116394 35.758373 167.841202 39.794086 168.002289 434.026154 170.013779 44.224785 171.023865 259.135498 171.112869 93.685646 173.019806 40.858208 181.131958 76.495956 182.017563 89.663361 182.999451 108.517784 192.01741 63.272804 192.022308 36.809559 196.033173 36.556652 197.039871 120.92778 198.046326 238.664078 198.184982 1785.024414 198.192795 51.847076 199.041672 50.474331 199.143021 159.603134 199.153168 47.907547 199.180099 38.254185 200.026703 94.100235 200.037262 37.346951 202.025101 62.226078 210.013046 89.7659 237.194992 337.36496 238.077087 36.955807 238.080582 509.160248 238.103302 35.548103 238.180115 456.809479 239.054993 50.593891 240.073425 84.082886 240.079666 107.936096 248.083725 79.394714 253.10318 1029.593384 253.189804 172.718658 254.109787 1222.586182 255.099518 278.316559 255.206955 2097.60083 256.10733 412.876801 256.203003 95.903496 297.094208 92.066956 298.093964 59.02446 298.101746 166.784744 300.098114 74.535561 308.000031 57.421974 309.998688 146.213104 320.005463 2439.663086 320.020782 61.30827 322.000214 1634.471558 322.01474 140.66777 330.027893 25.842623 331.026001 28.555653 337.03183 414.442932 339.02478 203.41272 339.028961 188.474045 339.130768 35.462059 345.036896 48.095982 347.049927 102.770088 349.031616 92.205742 349.997101 49.304714 350.01767 37.704472 363.045807 1273.571289 365.038177 31.394428 365.043396 821.503296 373.032196 47.907406 391.057648 30.271118 401.10672 51.278667 403.113892 205.199997 403.126495 67.940582 405.11203 125.488556 419.109528 4544.217773 419.139282 28.493856 421.106934 3562.95874 421.125153 92.640518 431.090088 27.457748 446.115631 55.005085 464.129547 60.333164 465.133942 66.728172 488.128387 202.866226 488.141357 47.834061 490.126923 118.360641 494.123688 43.594479 506.139679 621.744141 507.13916 50.435158 508.136932 291.307068 508.148468 27.386894 544.192444 1630.417236 544.234558 30.501896 546.191467 1267.920898 546.196594 90.82785 547.202087 74.516182 547.211304 36.723946 548.187561 103.128929 562.203125 3764.149658 562.225647 39.869999 563.200806 58.35701 564.200623 2594.6521 565.200378 116.490402 END IONS BEGIN IONS TITLE=CCMSLIB00016265416 PEPMASS=373.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5494179 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)OCCCCO[N+](=O)[O-])CCn12 INCHI=InChI=1S/C19H20N2O6/c22-18(14-6-2-1-3-7-14)17-9-8-16-15(10-11-20(16)17)19(23)26-12-4-5-13-27-21(24)25/h1-3,6-9,15H,4-5,10-13H2 INCHIAUX=BRYLPYVVKWRBSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265416 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265416 SCANS=1483 77.038246 2465.17334 80.049637 197.146301 80.057396 102.609993 93.070091 55.244438 103.040825 93.902222 104.049576 519.143372 105.033417 26556.300781 105.045685 367.273193 105.057732 1162.116943 106.029152 203.678406 106.064987 8764.926758 120.080505 1643.874146 132.044022 2364.503174 134.060303 1283.466309 136.074326 158.9263 149.046005 461.568634 150.054977 1428.157593 160.040405 188.68187 163.062607 234.022614 164.070206 845.531372 181.091446 72.927032 183.067703 1608.496948 191.096146 64.561111 192.100845 1497.255005 194.095139 778.928345 197.078888 114.072968 209.088303 179.974457 210.091003 13565.563477 211.098969 29287.816406 211.116211 185.804092 211.199921 52.560745 211.994858 17.756294 220.096771 448.460419 225.117233 334.857971 238.084702 225.949646 254.080368 2118.97998 268.097687 216.17038 269.104462 4272.104004 269.114349 259.89798 280.134552 2247.199219 296.12796 1427.692383 297.1362 7621.712402 297.156586 143.365189 327.14389 28.781467 END IONS BEGIN IONS TITLE=CCMSLIB00016265417 PEPMASS=321.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zoniporide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NC(=O)c1c(C2CC2)n(-c2c3cccnc3ccc2)nc1 INCHI=InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24) INCHIAUX=GDXBRVCQGGKXJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265417 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265417 SCANS=1484 50.016388 128.618301 53.038788 264.766815 55.017921 351.338287 65.038551 255.498917 77.038513 408.908539 80.049545 628.186096 102.033936 128.297989 105.043671 73.96093 116.050926 869.095825 117.057343 1835.476929 128.050079 2521.765381 140.04808 565.717834 140.05484 98.528992 142.065384 183.590393 143.059525 325.350922 144.067902 2710.460449 152.050842 247.404358 155.060883 1416.539917 166.051712 290.329315 166.064621 300.225433 167.060532 1500.086548 169.073059 118.969925 178.063141 646.289795 179.060501 1506.94397 180.053772 118.988838 180.080185 729.209961 190.065277 448.419861 191.059235 145.370544 191.072189 527.084961 192.082397 102.579224 193.075378 1647.5177 205.076859 643.289307 206.071045 5507.158691 206.083893 1441.139526 207.055557 146.206512 207.091751 3049.731201 208.086288 3367.307617 208.105621 139.590393 209.072586 151.902954 216.067764 383.674194 218.084656 641.322449 219.080261 1051.928589 220.086761 11407.709961 231.075607 188.992249 232.086517 1168.959106 234.066544 12124.776367 234.087585 93.106049 234.102722 10732.250977 234.118011 27.584806 235.087845 1195.625488 235.668991 26.044651 244.087433 833.722473 245.074265 78.297981 260.078339 275.200928 260.087524 119.089302 261.089355 541.560303 262.097656 8898.892578 305.125244 64.392868 END IONS BEGIN IONS TITLE=CCMSLIB00016265418 PEPMASS=319.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butanamide [CCS=166.62]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C12H10F4N4O2/c13-7-1-2-8(9(14)3-7)11(22,12(15,16)10(17)21)4-20-6-18-5-19-20/h1-3,5-6,22H,4H2,(H2,17,21) INCHIAUX=KDHNDVXHMRYACP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265418 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265418 SCANS=1485 43.029724 235.235077 44.013672 1010.483459 66.998741 746.313171 67.006401 151.323151 70.040131 17707.578125 82.040756 105.109375 84.959473 1265.002808 93.014511 1878.11438 96.024254 144.830963 113.020203 100.038353 127.03553 16747.128906 139.034836 1591.869263 141.014694 658.821716 148.961441 117.502838 155.029526 303.296143 157.02626 2491.024902 159.040894 431.575989 162.974365 475.480835 163.987091 278.858673 165.013779 674.914734 167.030579 359.640625 169.027298 349.279816 177.032639 164.044037 182.041367 1971.740356 185.020767 1566.745483 187.03624 1362.254272 189.032013 484.685455 193.009232 1368.126953 202.047989 4253.458984 205.027496 801.176941 207.038376 84.852272 210.036087 2768.916748 212.031235 272.552551 213.014435 407.299255 224.063751 1332.12561 230.041306 2236.884766 250.049225 1088.124268 256.050812 544.761353 258.066925 310.460205 302.052826 113.480827 319.083801 488.279114 END IONS BEGIN IONS TITLE=CCMSLIB00016265419 PEPMASS=511.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IB-MECA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C1OC(n2cnc3c(NCc4cc(I)ccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23) INCHIAUX=HUJXGQILHAUCCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265419 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265419 SCANS=1486 57.034184 175.463028 57.04221 23.07851 58.028778 550.572815 73.027534 56.292927 83.013268 47.070591 84.043846 60.447899 85.028343 4549.129883 85.042473 85.044891 89.038826 136.526093 90.046028 1337.21582 100.038429 34.155148 101.02327 161.431015 102.054565 99.570114 118.050781 69.503815 121.049095 60.806221 148.06218 382.145386 160.060089 336.873016 216.938965 106.557068 216.950562 6389.775391 217.992554 12.483667 225.102356 73.839424 351.883087 17.545675 351.911652 16.772276 351.991486 36.588688 352.006073 21695.773438 352.018555 86.96804 352.026764 138.439758 352.997894 210.855377 354.015259 20.404585 354.023285 29.962851 354.454803 20.626247 392.002045 128.34407 393.000916 35.53759 394.018127 250.219666 424.025085 288.865753 434.012329 123.014404 452.02124 1149.314575 452.038452 16.284241 452.048798 50.79771 453.018616 25.02248 462.009491 44.163845 476.047668 26.283419 480.016541 1314.442261 511.050812 55.328262 511.059082 921.90741 511.065155 17.530409 END IONS BEGIN IONS TITLE=CCMSLIB00016265420 PEPMASS=492.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=birabresib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33) INCHIAUX=GNMUEVRJHCWKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265420 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265420 SCANS=1487 58.995232 87.751442 84.054924 110.699348 136.034927 30.316088 138.993454 234.200623 139.019867 136.409088 150.035324 163.587921 162.037827 83.030525 204.060211 189.902985 218.074783 695.027283 223.035538 48.545204 246.069199 490.519409 289.055664 855.079041 291.04599 169.887466 291.055267 79.833908 300.025848 117.180847 314.042206 244.88205 314.051788 643.341919 327.032959 236.724594 327.074646 324.586548 341.062683 6515.103516 342.046814 141.029999 343.060486 1194.193481 355.076721 1060.238037 357.080688 99.671196 357.095184 156.411179 383.0737 6537.85791 383.099182 86.412971 433.087921 130.65271 435.082245 103.17765 474.112946 55.851147 492.128082 147.260086 END IONS BEGIN IONS TITLE=CCMSLIB00016265421 PEPMASS=514.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=birabresib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33) INCHIAUX=GNMUEVRJHCWKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265421 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265421 SCANS=1488 366.048279 49.560238 379.078766 39.045441 381.072937 54.102818 514.102783 137.875076 514.113403 58.886536 516.103821 151.76973 END IONS BEGIN IONS TITLE=CCMSLIB00016265422 PEPMASS=367.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLIBORNURIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1 INCHI=InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22) INCHIAUX=RMTYNAPTNBJHQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265422 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265422 SCANS=1489 39.021431 30.759167 41.039307 37.256493 42.032825 30.75211 43.05489 31.454103 44.0495 29.485338 55.055222 167.237396 56.049461 3611.20874 57.070469 218.005554 58.065109 174.754639 65.038635 64.763557 67.053993 172.200714 69.069611 315.031494 70.065872 110.906303 72.081879 50.259224 77.038895 240.88443 79.054115 295.695404 81.069283 186.315628 81.075455 59.935616 82.065277 253.440475 83.085762 155.615799 84.043015 49.776375 84.080513 81.676216 91.054306 2509.007568 91.064102 38.219482 93.069817 1414.174561 93.076599 48.212486 95.085617 146.114349 96.08062 652.31842 97.0653 104.099678 98.106117 22.345928 100.039917 155.04686 105.070999 103.991714 107.085526 1381.720215 109.06665 124.552177 109.087784 10.516277 109.101379 1183.959961 110.0952 36.187984 119.060753 207.83139 119.084343 42.082546 121.101265 96.080933 123.117203 292.173553 123.125999 16.908455 123.129662 11.125545 133.09903 63.502266 135.117096 1633.694214 135.124847 47.648525 152.143448 1676.665283 152.159409 22.982988 153.128326 92.180428 155.015762 293.28363 170.154343 1248.556274 172.042557 78.144272 196.130264 20.936604 215.046829 61.381233 253.064484 82.584778 349.157379 27.523661 END IONS BEGIN IONS TITLE=CCMSLIB00016265423 PEPMASS=428.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AK-106 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncc2c1ccc(-c1c(OC3Cc4ccccc4C3)c(N)cc(CCC(=O)O)c1)c2 INCHI=InChI=1S/C26H25N3O3/c1-29-24-8-7-19(12-20(24)15-28-29)22-10-16(6-9-25(30)31)11-23(27)26(22)32-21-13-17-4-2-3-5-18(17)14-21/h2-5,7-8,10-12,15,21H,6,9,13-14,27H2,1H3,(H,30,31) INCHIAUX=ULNYPYSSPODXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265423 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265423 SCANS=1490 55.018414 49.055408 65.040825 55.092041 89.038307 57.278645 91.053894 2147.847412 106.066986 20.041162 115.054253 4671.805176 116.064034 107.899155 117.060349 69.739273 117.069794 36357.34375 117.080307 253.742111 117.086136 29.41717 133.075226 103.414108 134.059906 118.801514 162.055862 101.262062 207.092453 241.542908 235.086029 1121.318237 237.090622 106.386551 238.094345 31.933922 239.104309 53.71936 249.102036 187.091736 252.112839 7660.532715 266.126282 270.753418 277.098114 292.949249 294.124725 1346.912598 295.108337 676.483276 312.133942 4110.979004 312.155975 74.332146 END IONS BEGIN IONS TITLE=CCMSLIB00016265424 PEPMASS=482.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pranlukast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265424 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265424 SCANS=1491 51.022308 52.526371 55.018425 212.018845 65.038361 646.256531 77.038223 78.863609 91.054245 9430.263672 91.062927 66.295326 91.066414 71.80468 91.816208 10.831045 92.048683 45.839199 93.033539 1250.019043 93.041199 104.309875 103.048088 28.75209 103.05378 175.041031 105.071007 68.85582 107.048798 95.018158 108.044189 49.200157 111.043671 220.926254 111.05056 49.891182 116.049225 55.685863 118.486015 30.830725 119.048889 3143.293945 119.060738 67.677795 120.044426 577.691833 121.028214 10181.707031 121.85334 20.908447 122.092468 11.485575 128.049484 128.954163 129.034943 83.007904 130.027939 44.138512 131.084976 70.502823 132.045975 61.404003 133.028931 65.562241 133.101242 285.764282 144.044952 41.18557 146.023529 119.510216 146.059387 94.983353 147.044266 10841.441406 147.924927 18.384464 162.018326 161.60614 172.038101 93.201462 172.044174 47.298309 174.05719 37.027222 175.038315 2344.614746 175.050369 41.954414 177.068436 42.358036 181.063965 47.366196 183.078705 49.778835 200.035202 84.200333 210.05777 54.900513 220.074829 101.035255 224.071548 166.647247 224.077606 41.016178 248.068375 67.421844 251.069443 155.43576 253.122375 352.900665 266.081482 1620.954956 276.063293 108.342049 277.074188 131.438309 289.061035 49.54771 293.067688 50.805794 294.076141 991.455933 294.103882 24.465109 304.069 52.463154 306.150665 34.997936 383.15979 15.759102 398.175903 168.067932 398.191132 75.80928 426.171173 85.598236 436.164307 21.866064 437.151764 102.090408 END IONS BEGIN IONS TITLE=CCMSLIB00016265425 PEPMASS=397.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MELENGESTROL ACETATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3 INCHIAUX=UDKABVSQKJNZBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265425 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265425 SCANS=1492 41.03878 125.065941 43.01807 2039.432617 43.022079 142.787811 43.053635 62.708351 45.033894 19.314632 55.019119 343.7789 55.054134 122.674065 67.05442 231.977371 69.068253 56.177544 71.049072 202.652191 73.064346 52.927116 77.037781 79.637871 79.05394 314.561768 81.069626 278.659546 83.049316 527.911072 85.066566 85.550385 89.059021 45.164001 91.053947 616.590698 93.070114 362.137665 95.085938 242.597733 97.065422 1069.403809 103.054016 155.457901 105.070068 1098.077515 107.085381 753.298584 109.064392 164.093781 109.100853 59.093895 110.104523 129.132889 115.054359 105.947449 117.069672 591.579407 119.050407 95.691559 119.086296 1183.692993 121.064957 480.099457 121.101547 364.929901 129.070404 402.121979 130.085068 58.560459 131.086197 570.723694 133.101028 581.996338 133.10675 41.345402 135.081177 264.678253 135.116272 173.650253 137.094879 92.135643 137.099884 72.160179 141.068375 104.892296 142.07811 607.805786 145.101242 2431.298584 146.069702 111.409447 147.079086 186.700012 147.117752 220.502716 149.096695 150.402985 153.06926 163.787964 154.077393 225.495819 156.09169 290.586304 156.097046 97.670662 157.101044 1080.769897 158.073257 159.07991 159.116714 608.130615 160.088516 415.023438 161.09639 431.720917 163.113449 58.828499 167.084793 324.046295 169.100418 768.980408 171.079636 197.327332 171.115738 287.642456 172.087997 456.094574 175.111603 2224.602539 179.084641 248.265854 179.104752 79.74099 181.101669 520.462952 183.116455 516.131348 185.095444 421.288879 185.132095 378.796814 187.111603 2917.936768 193.101105 380.144196 195.11731 901.150818 197.132111 219.775192 199.109833 101.423225 199.145065 60.505596 206.110764 231.791687 207.116287 274.751343 209.13237 954.744629 211.149445 364.028717 213.164322 152.543839 217.100937 88.244484 219.116394 195.443268 221.132385 2677.728516 223.147903 2956.868164 226.133926 55.811314 226.168808 106.381966 227.143585 164.325623 231.114059 32.368282 232.124847 118.938858 234.135574 210.741241 235.147766 733.76123 236.155701 4936.216309 237.151138 79.875008 242.162598 45.33189 246.14003 659.140503 249.164673 394.16275 251.143402 125.091797 251.179749 521.986328 253.159302 598.96106 255.172745 112.679337 261.164093 984.164062 262.176819 253.768402 263.142639 357.908905 265.157776 524.690918 267.173798 292.543152 267.208405 26.930378 268.210022 58.320034 275.17746 104.806526 276.191132 86.874634 277.162231 99.025589 277.196381 340.869354 278.167328 209.278305 279.174622 8628.860352 279.191864 86.79422 281.153046 78.753021 286.171539 140.940536 293.190613 1431.470215 294.19812 2099.548096 295.222595 36.290398 301.195587 107.905441 319.205475 132.131668 322.192139 251.768509 337.216461 1232.294922 337.230164 155.749146 END IONS BEGIN IONS TITLE=CCMSLIB00016265426 PEPMASS=515.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KAA-276 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCc1ccc(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CCC2)cc1 INCHI=InChI=1S/C31H35FN4O2/c32-27-14-11-26(12-15-27)23-36-29-6-2-1-5-28(29)33-31(36)35-20-3-18-34(19-4-21-35)22-17-25-9-7-24(8-10-25)13-16-30(37)38/h1-2,5-12,14-15H,3-4,13,16-23H2,(H,37,38) INCHIAUX=ZZIFWXAFPRAGSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265426 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265426 SCANS=1493 41.039135 60.023296 43.037479 39.883801 58.06562 184.522644 58.071262 44.668137 68.049423 107.094376 70.065186 82.415688 72.081261 105.550186 84.08078 5526.165527 84.090248 68.508598 94.06369 39.104115 98.096268 198.021744 109.044769 1869.66626 110.095879 1540.953247 111.110054 54.694008 117.069389 422.366516 131.057709 24.183308 131.085709 474.403015 132.066895 146.995514 133.063477 140.521942 146.071136 349.8414 146.08432 151.241776 159.079636 300.574463 159.090393 94.232841 161.088409 27.596579 174.08963 47.38332 174.102219 3303.84375 174.113113 58.316326 187.115356 82.581474 200.118103 395.763916 212.117035 371.960327 220.130753 164.40094 227.097717 179.320114 232.133545 173.300949 234.148758 30.491072 243.161072 3431.92334 243.171326 23.223413 244.152054 46.441124 246.141479 10.73677 246.148239 210.005676 282.139771 45.877678 289.190857 162.702225 322.162079 19.08831 322.170441 543.818604 405.226379 66.74379 515.281921 8349.791016 515.309021 85.292511 515.335571 22.001461 516.261841 27.384346 517.275269 34.703953 517.281738 257.91687 END IONS BEGIN IONS TITLE=CCMSLIB00016265427 PEPMASS=458.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bentamapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1 INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2 INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265427 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265427 SCANS=1494 91.053123 81.761185 104.062111 479.063599 105.074326 109.395668 144.079727 150.535568 190.125977 289.167847 END IONS BEGIN IONS TITLE=CCMSLIB00016265428 PEPMASS=356.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1311385-35-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21 INCHI=InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18) INCHIAUX=BBGHHIUQOKQCBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265428 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265428 SCANS=1495 24.926199 108.0 28.292408 68.0 35.898163 11.0 39.031422 12.0 39.066753 11.0 44.049908 4982.0 44.187721 39.0 44.999496 107.0 46.02993 464.0 48.984348 11.0 50.015305 120.0 54.760147 11.0 55.019634 111.0 56.049599 126.0 65.038391 462.0 67.054733 581.0625 68.049744 118.0 70.029381 82.0 72.186775 104.0 74.050827 122.0 77.038948 1595.0 77.047157 113.0 78.03463 157.0 79.054276 690.0 79.061897 125.0 80.049507 224.0 82.065285 189.0 83.04911 125.0 92.05024 866.0 92.059219 134.0 93.033997 491.0 94.065193 3221.0 94.660233 59.0 95.044167 93.0 95.049995 2284.0 95.771332 35.0 96.997162 226.0 102.011887 2131.99292 104.007469 102.0 105.033119 370.0 107.012932 87.0 107.021057 89.0 110.059235 370.0 110.989159 84.0 112.072266 12.0 117.056358 32.0 120.044083 1706.0 120.057556 53.0 121.028419 2244.0 122.059959 4679.0 122.071571 25.545454 122.611046 32.0 122.652786 68.0 123.039246 23.0 123.046211 98.0 123.281517 38.0 124.020279 76.0 125.033302 162.0 128.065109 81.0 130.068878 107.0 131.013123 398.0 131.032532 63.0 132.080978 66.0 133.075592 104.0 134.977493 34.0 136.786331 11.0 138.051575 206.410004 138.056534 446.589996 139.006882 29.0 139.041321 205.0 140.071075 184.0 140.834976 16.0 146.060425 115.0 148.039368 596.0 148.052628 144.0 149.021439 391.236359 149.026337 115.763634 149.033249 157.0 149.094055 16.0 150.050629 147.0 150.056396 54.0 153.000717 174.0 155.01622 69.0 163.085159 99.0 164.071442 136.0 165.101974 189.0 166.050781 2126.0 167.005539 36.0 167.034058 577.0 167.147644 27.0 167.930328 11.0 174.056488 76.0 175.01236 226.0 184.057419 125.0 184.063354 223.0 194.042892 188.0 198.021942 79.0 202.049194 122.0 209.095062 77.0 212.05603 1471.45459 212.568237 23.0 213.051666 78.0 222.01358 45.0 222.035858 208.0 222.048691 11.0 237.06929 97.0 237.083801 58.0 255.09877 92.0 267.048126 24.0 267.058075 521.0 268.040619 207.0 274.087891 64.0 285.067169 102.0 292.113495 24.0 320.079224 54.0 338.092804 29.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265429 PEPMASS=356.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emiglitate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccc(OCCN2CC(O)C(O)C(O)C2CO)cc1 INCHI=InChI=1S/C17H25NO7/c1-2-24-17(23)11-3-5-12(6-4-11)25-8-7-18-9-14(20)16(22)15(21)13(18)10-19/h3-6,13-16,19-22H,2,7-10H2,1H3 INCHIAUX=NWWORXYTJRPSMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265429 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265429 SCANS=1496 39.023693 222.672775 41.039757 287.353058 42.033928 330.832092 43.017761 238.025589 43.054371 115.89254 44.049679 644.570923 45.035358 152.501282 46.064819 108.821877 53.038723 266.138 54.033985 111.60289 55.01807 347.651642 55.04195 325.935974 55.054417 299.81308 56.049644 2985.764404 57.033581 876.380859 58.065239 2306.486816 60.044682 598.343384 61.027973 101.16703 65.038895 816.569336 67.041878 209.184875 67.054024 345.312561 68.049416 1285.670044 69.033638 1015.884827 69.070496 238.939453 70.028282 138.6129 70.065071 547.793152 71.013023 200.704529 71.048775 137.720535 71.073624 249.310562 72.044678 973.466675 72.051193 142.799713 73.028961 294.372894 74.060539 204.534561 75.023216 596.460083 77.038734 1204.496582 78.033989 151.992493 79.054802 473.315979 80.049545 1216.703369 81.033539 292.821228 81.057167 382.297333 81.070427 440.54187 82.065361 1561.344238 83.049889 203.62413 84.04393 439.049591 84.08107 752.728027 85.028511 321.043365 86.059982 1778.524292 87.044762 131.68277 88.075394 1202.081055 91.054276 1416.049438 92.049164 120.398079 93.032654 234.17659 93.070122 581.111023 94.065201 1491.394043 95.036552 295.946503 95.048935 398.966919 96.044159 1075.998535 96.080383 860.156555 98.060249 1411.626831 98.096329 222.633179 99.044785 112.862343 100.075623 978.195129 102.054726 239.219925 103.017899 1366.82373 103.053917 836.34021 106.06456 322.227509 107.048805 220.519394 108.044075 209.685822 108.080383 1334.685059 108.091576 78.621216 109.029495 144.54895 109.064369 565.183838 110.059731 1080.683838 111.044502 98.721649 111.067299 91.746964 112.07576 1499.048584 114.054802 337.170502 114.091049 97.301003 116.070557 768.933105 118.08445 98.711403 119.049088 643.281982 121.028557 1471.357422 121.064751 1114.7948 123.068115 167.099823 124.075729 1938.249268 124.082291 123.528336 126.056137 86.483833 126.090996 699.708252 128.07045 1221.480713 130.086441 236.607742 132.064926 1285.931152 136.075974 1012.744934 137.059372 978.00647 138.091415 147.380035 139.038834 325.801483 140.071503 70.533554 142.086334 377.973846 144.103104 96.49543 145.071976 94.932426 147.043732 414.625458 150.091537 197.240509 154.086273 1382.792236 154.097366 77.186607 158.081757 116.816536 165.055359 226.528351 172.096664 1518.268921 176.070557 331.27832 177.063461 129.876953 190.107941 4751.14209 193.086578 438.871246 194.080978 1020.445435 206.081635 531.984314 208.097305 203.489059 218.081268 104.933548 222.11235 3055.452393 230.081421 293.387543 232.098434 282.318481 236.091858 149.11322 236.12851 1213.026489 244.096039 366.981323 246.112289 199.913589 248.091492 133.830521 248.12973 642.638611 252.125046 314.695618 256.096039 113.246025 260.094391 151.581482 260.129578 293.748016 262.107788 86.797585 264.124298 122.122963 266.101868 449.423737 272.12973 524.118591 274.105804 249.439789 274.144135 442.180969 276.12204 113.582695 278.138306 635.48822 282.133087 81.102974 288.123993 186.344238 290.138824 1345.657104 292.118774 342.373138 294.13327 7035.508301 294.148285 147.581482 302.139282 424.20224 308.149719 101.52697 310.122467 82.756416 310.129608 262.491425 320.148743 1890.768433 321.15625 122.550163 328.138245 124.556458 338.161194 1530.802979 356.1698 1572.14624 END IONS BEGIN IONS TITLE=CCMSLIB00016265430 PEPMASS=396.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL11734383 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2C(=O)C(CN3CCC(O)(c4ccccc4)CC3)CCc2c1 INCHI=InChI=1S/C24H29NO4/c1-28-21-14-17-8-9-18(23(26)20(17)15-22(21)29-2)16-25-12-10-24(27,11-13-25)19-6-4-3-5-7-19/h3-7,14-15,18,27H,8-13,16H2,1-2H3 INCHIAUX=OEMZSJXPCJVMGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265430 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265430 SCANS=1497 25.891296 56.965298 40.020351 86.50518 41.026089 136.298843 42.03455 4097.819336 44.049797 589.417908 55.05468 326.014709 56.049698 5819.005859 56.055717 138.843628 56.059399 10.974744 57.070129 57.96719 58.028851 1011.457336 60.044647 1261.961182 67.054367 445.796722 68.050453 86.554749 79.054764 193.536713 82.065491 341.688904 84.080856 13221.821289 84.090057 88.544365 84.097008 27.841928 86.059982 2877.310303 91.054733 2046.341309 96.08062 201.627838 103.053764 780.134094 105.069595 500.652954 112.075699 5775.503418 115.054543 255.054031 116.062714 156.191681 117.070038 1479.560181 127.056702 102.324951 128.062363 502.329132 131.084961 1068.00061 143.085571 3526.681641 144.080856 63.68372 145.089874 43.820728 145.100983 1144.423462 146.074753 117.599876 151.073074 81.113525 155.085556 157.279663 160.08847 130.614426 160.111725 362.089081 161.055511 40.977959 162.12822 468.99762 172.052353 32.318176 172.112106 21372.082031 172.12468 41.515205 173.136307 12.684377 173.409653 19.799532 173.683304 13.729625 190.12265 37466.4375 190.140488 108.253471 190.5224 16.348188 190.531067 32.267097 191.105637 220.284439 191.269196 37.012547 191.538803 15.103146 191.813126 12.046923 192.144257 34.562469 205.086334 13.159003 219.101364 121.761208 248.127472 143.27005 378.2052 560.067383 END IONS BEGIN IONS TITLE=CCMSLIB00016265431 PEPMASS=441.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1210608-43-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1 INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32) INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265431 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265431 SCANS=1498 96.023033 98.125008 119.06028 108.504379 121.038635 142.965897 133.076782 89.096283 147.055817 293.497986 161.069656 77.469803 172.112045 119.977821 173.070801 713.423279 187.123795 316.758057 189.137482 142.023178 190.047928 53.198448 208.036087 234.146133 210.052078 1690.708008 215.118118 692.26178 232.143539 294.30722 382.118561 191.681168 406.158386 144.827194 424.163574 6906.561523 441.189819 3101.340332 END IONS BEGIN IONS TITLE=CCMSLIB00016265432 PEPMASS=323.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=107767-58-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C INCHI=InChI=1S/C16H26N4O3/c1-5-9-19-11-17-13-12(19)14(21)20(15(22)18(13)4)10-7-6-8-16(2,3)23/h11,23H,5-10H2,1-4H3 INCHIAUX=SBKAARSDXHSHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265432 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265432 SCANS=1499 41.039028 84.743866 42.034588 416.496307 53.038551 164.572739 55.054249 1757.008545 69.045006 355.995728 69.070091 587.992188 70.064034 96.673042 81.045456 204.626389 83.023964 237.570221 96.055031 1004.075378 108.054947 303.338074 110.031387 168.383072 122.035522 207.884689 123.066376 389.165405 124.051048 4513.737793 126.031319 211.538254 135.065125 265.651123 136.050323 331.448883 142.061005 100.965195 147.066956 73.302559 149.047455 254.218292 150.100128 68.618179 151.061966 214.757828 165.114456 126.298653 166.096832 191.916382 167.05629 5948.848633 167.068436 175.90448 179.057266 502.033752 209.103714 4627.814941 221.103775 3582.950195 235.11937 100.895592 249.132767 105.291245 305.194305 71.80748 END IONS BEGIN IONS TITLE=CCMSLIB00016265433 PEPMASS=305.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=107767-58-8 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C INCHI=InChI=1S/C16H26N4O3/c1-5-9-19-11-17-13-12(19)14(21)20(15(22)18(13)4)10-7-6-8-16(2,3)23/h11,23H,5-10H2,1-4H3 INCHIAUX=SBKAARSDXHSHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265433 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265433 SCANS=1500 39.023537 181.973129 41.039352 77.482758 42.035183 84.142097 43.054153 104.567963 54.033413 39.542938 55.028954 43.576862 55.054466 770.522766 56.013069 276.203613 68.013611 54.389175 69.070351 93.752304 79.027145 62.873528 81.044769 215.662231 83.0233 93.44722 92.04982 48.453777 94.040291 273.435364 95.058914 33.102474 96.055656 343.553436 108.056076 209.368973 109.038712 39.353439 121.050377 69.606133 122.035553 285.786896 123.066467 357.291656 124.051895 269.956696 135.067154 216.689209 136.05043 268.42157 149.045746 356.436432 149.096191 87.207924 151.060776 222.433868 164.080475 153.431198 167.055618 447.187012 177.113678 55.700798 179.056702 165.058533 191.087601 50.914562 191.092972 54.326855 193.109741 174.742111 209.103699 2242.009033 221.103653 2557.572021 222.112228 91.449226 235.11937 97.381126 249.135574 31.450436 END IONS BEGIN IONS TITLE=CCMSLIB00016265434 PEPMASS=489.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OM-189 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)CC1 INCHI=InChI=1S/C24H36N6O3S/c1-17-12-15-30(16-13-17)23(31)20(9-6-14-27-24(25)26)28-34(32,33)22-11-5-7-18-19(22)8-4-10-21(18)29(2)3/h4-5,7-8,10-11,17,20,28H,6,9,12-16H2,1-3H3,(H4,25,26,27) INCHIAUX=JVLBGBDQWIMMLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265434 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265434 SCANS=1502 60.056774 144.166748 70.065315 2083.169434 70.071381 60.92313 83.04911 135.79361 83.061577 25.245667 97.089195 156.656494 98.095406 706.561401 100.111526 789.912292 110.072388 132.382248 112.088654 299.250671 129.069946 218.155609 138.062897 75.557358 155.074341 140.964294 170.096176 2323.618164 174.013702 174.750641 180.135544 169.223557 195.148895 463.224487 218.062637 333.867432 221.179352 149.324265 234.058243 347.743042 237.167953 107.757149 254.194672 193.720947 303.118225 88.501999 348.137329 71.802147 362.166229 227.529953 390.160431 191.096085 430.215179 528.29187 430.233887 118.671036 472.23645 505.516327 489.264923 1129.794678 END IONS BEGIN IONS TITLE=CCMSLIB00016265435 PEPMASS=531.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13929257 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1 INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35) INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265435 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265435 SCANS=1503 44.049595 79.386497 52.217304 34.295586 55.054501 224.36087 56.049652 2144.770996 56.055702 81.027046 58.065441 2827.795898 58.071873 135.815796 65.039101 155.650299 67.054474 339.046356 69.06929 75.749168 70.065384 3066.841309 70.070663 73.310669 72.081467 685.03595 80.049507 81.082497 81.070412 666.321228 82.065002 687.783875 84.080505 639.480774 90.997963 28.927044 91.054146 21859.712891 91.062286 186.087463 91.695793 26.457874 95.085457 78.169273 96.081833 417.898193 106.065361 651.540222 106.073807 70.086449 110.096031 1809.490845 110.103249 111.903534 112.112495 82.942795 116.04921 665.782471 118.065079 403.26474 119.088737 154.140961 122.095154 116.56131 124.11216 1313.517456 127.123161 679.634338 128.105057 24.996698 131.084686 53.059246 132.079727 353.224426 133.087891 678.23053 141.138199 157.501389 146.096359 494.884918 213.101913 2264.419189 215.153687 455.014923 224.143265 3159.628662 227.117004 1227.33667 228.821899 16.167084 235.316757 47.781902 244.143127 324.08902 270.143616 134.243576 270.159882 28829.099609 270.180389 160.837875 270.779022 28.107006 271.043762 11.843095 271.297211 15.488358 271.450226 10.572314 271.544067 36.804691 271.568298 32.003998 272.161163 163.518997 272.17749 22.191679 284.175751 9393.717773 284.192963 42.010117 284.203705 17.029293 285.706573 11.808932 375.220642 146.659637 467.279541 33.746666 531.241638 527.599182 END IONS BEGIN IONS TITLE=CCMSLIB00016265436 PEPMASS=311.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Plomestane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12 INCHI=InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3 INCHIAUX=JKPDEYAOCSQBSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265436 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265436 SCANS=1504 41.038662 44.105232 43.018124 47.809566 53.039822 72.968994 55.055904 31.62097 67.05542 207.106354 67.318481 58.160572 77.038544 182.934479 79.054337 144.707031 81.070778 135.069611 82.040756 45.998489 83.049118 71.895668 91.054054 590.077454 93.07003 153.662781 95.086037 57.489361 97.064835 154.984207 105.044769 48.566406 105.070892 297.65863 107.048836 126.539803 109.06472 237.230194 117.070045 220.183289 119.08506 209.81012 121.065338 193.046707 128.061447 192.561325 129.068466 222.343597 129.076691 109.959473 131.087845 118.135147 133.063629 43.091564 135.082397 51.480675 142.077179 45.730709 147.078339 32.275776 149.094131 78.960732 157.100815 69.506683 159.081497 64.709862 160.12088 45.394695 165.070801 76.717819 169.104233 77.544235 181.102173 103.946068 183.117615 67.964912 197.132263 48.252483 207.118103 46.085468 235.147156 38.409485 253.159561 27.562775 269.190399 53.890404 272.176514 86.808502 311.200562 47.823582 END IONS BEGIN IONS TITLE=CCMSLIB00016265437 PEPMASS=444.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mocravimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1 INCHI=InChI=1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2 INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265437 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265437 SCANS=1505 65.038559 334.561157 81.034775 14.790039 83.050186 113.785538 90.778755 11.365057 91.054092 26539.650391 91.060638 93.048737 91.0662 268.928101 91.191383 15.980671 91.464699 18.172768 91.554382 13.400171 91.91951 12.848912 91.997963 12.837767 96.691132 13.274845 97.010132 33.16872 105.070404 147.743866 110.991913 18.461109 115.054764 80.97599 125.01519 204.172028 128.062042 121.382973 129.06839 75.15947 141.070724 185.333282 154.077591 59.490074 155.086807 76.177155 156.988174 68.273552 163.031509 91.188049 164.034912 59.536499 175.02919 133.928741 177.029556 30.481596 181.064728 137.397552 185.04451 48.533447 213.038101 155.963898 215.062927 25.361574 246.025085 136.706116 248.007233 52.590744 249.004807 28.120472 249.012314 230.516266 262.025543 86.680054 263.013184 26.636866 266.084808 18.534641 278.079956 95.081924 300.034302 23.697781 309.050598 134.183563 311.050964 19.907698 331.05426 74.098122 339.060211 2342.536865 339.069977 44.078056 339.092773 34.727158 341.07077 81.508766 349.069092 39.78318 426.125671 32.85873 444.147827 21.499525 END IONS BEGIN IONS TITLE=CCMSLIB00016265438 PEPMASS=466.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mocravimod [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1 INCHI=InChI=1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2 INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265438 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265438 SCANS=1506 43.018932 135.0 68.457176 11.0 75.044815 126.0 81.068695 119.0 97.029648 97.0 98.067406 144.0 122.074249 99.0 123.726601 11.0 124.086746 61.0 145.63176 11.0 147.049118 109.0 148.992432 125.0 153.096054 92.0 169.086319 54.0 177.695236 11.0 182.229294 11.0 191.069092 116.0 209.079163 108.0 223.098419 52.0 239.090393 126.0 251.160675 62.0 279.158112 59.0 295.14389 60.0 307.152039 114.0 310.823853 11.0 338.56369 11.0 347.180634 101.0 348.149963 112.0 400.87616 11.0 433.069733 20.0 443.221527 11.0 468.126129 90.0 468.231476 22.0 469.156342 11.0 504.920715 11.0 538.304688 11.0 541.954834 11.0 558.147156 11.0 580.556763 11.0 833.20282 11.0 836.851746 11.0 843.626099 11.0 881.988586 11.0 888.025269 11.0 964.254883 11.0 1028.497437 11.0 1083.904785 11.0 1144.205811 11.0 1174.731567 11.0 1262.908447 11.0 1275.71106 11.0 1287.27063 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265439 PEPMASS=381.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=914496-19-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C#N)cc(C)c1Oc1c2cc[nH]c2nc(Nc2ccc(C#N)cc2)n1 INCHI=InChI=1S/C22H16N6O/c1-13-9-16(12-24)10-14(2)19(13)29-21-18-7-8-25-20(18)27-22(28-21)26-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H2,25,26,27,28) INCHIAUX=PFGKQRWHIVJCSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265439 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265439 SCANS=1507 51.023335 123.846619 52.0187 1878.255005 54.033924 1232.166626 67.041733 229.997589 77.013741 183.762695 77.038666 3028.633789 79.028931 3097.734375 81.04467 3806.279297 81.053688 96.692329 82.028908 1885.759644 90.033913 445.638397 91.053719 159.149765 92.036995 1539.04834 93.070183 280.541962 95.050293 172.697754 102.034668 282.386475 102.045647 448.084229 103.054649 6860.233887 103.065781 120.537743 104.049484 1714.313599 106.023643 173.312485 106.040108 35283.480469 106.053024 500.28064 106.608253 37.693233 106.732033 32.615337 107.005432 36.615639 107.0243 111.153084 107.035789 462.839569 108.032135 3401.498535 109.028229 106.768417 109.039856 43527.28125 109.046959 105.507317 109.342331 40.462559 110.208527 24.076992 116.03598 133.001511 116.049774 323.160309 117.045227 765.392517 118.063072 397.145325 119.025337 182.466766 120.044983 99.074883 128.03421 81.768417 128.049316 1117.181641 128.057159 181.768723 129.044449 1369.348267 130.065491 2941.097168 131.035278 3396.691162 134.0354 766.395752 141.044678 227.081512 143.061523 145.768417 144.056396 227.235199 145.075272 907.425171 147.064362 88.384361 148.075668 2462.076904 155.060013 346.846924 156.068436 745.618652 158.058319 367.315796 158.792236 19.692633 168.054504 133.079407 169.051361 97.921806 170.035233 186.233688 172.087387 85.692032 180.054855 480.932037 181.073517 77.154587 182.071136 188.772629 194.059296 97.384361 195.06601 894.58374 195.081436 113.304962 207.065384 352.719788 209.08313 1183.109253 210.066635 164.464371 222.077301 4976.845703 234.077759 11842.913086 235.061554 2996.849365 235.097778 674.778076 235.303925 42.230675 237.114227 132.155182 248.069473 689.156372 249.101471 69.692932 250.072769 3649.787598 251.080017 9775.152344 251.099213 54.614437 253.105911 72.152779 263.092773 6606.726562 273.114014 1863.656372 364.119659 185.923904 365.111938 156.307968 366.120697 132.155182 381.146271 37015.453125 381.168213 195.693542 END IONS BEGIN IONS TITLE=CCMSLIB00016265440 PEPMASS=458.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ipatasertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3 INCHIAUX=GRZXWCHAXNAUHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265440 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265440 SCANS=1508 39.021606 41.856449 68.049049 361.43576 70.064789 196.371292 72.080627 8688.540039 72.08741 181.801987 79.053894 117.643578 84.067604 251.019821 125.015541 1324.789795 127.013489 89.435654 134.07135 91.004951 137.014557 132.069321 150.101883 219.871262 162.103912 80.747536 165.103287 199.148453 174.102264 1106.717407 192.114456 508.024933 216.132416 162.495026 217.144913 2069.36377 218.125137 168.396072 218.163498 76.301964 235.156372 1867.687256 369.147949 2816.44043 369.163666 145.320541 387.158295 8987.805664 399.157806 493.862915 458.231934 1577.52124 END IONS BEGIN IONS TITLE=CCMSLIB00016265441 PEPMASS=425.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Camicinal [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1 INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3 INCHIAUX=RZKDEGZIFSJVNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265441 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265441 SCANS=1509 55.053905 471.352905 56.049591 1593.184448 58.06488 109.452438 67.054138 761.696411 70.06501 776.184692 77.039116 294.170105 82.065811 274.342438 84.0681 516.451355 84.081062 2529.149414 95.028458 108.485252 99.091606 3421.294189 101.106537 962.329468 102.045319 70.408051 103.054108 616.835999 110.060684 109.267441 122.039688 3414.816406 122.055977 156.699753 123.081429 41.319275 131.048981 28427.769531 131.062683 170.248886 131.764801 73.88475 135.047607 374.15744 137.063156 1469.577515 150.049713 73.133163 150.071548 6008.258789 164.049393 319.918304 176.08757 2319.611816 179.062881 1082.845337 192.083145 268.61731 193.077362 25616.472656 193.092468 155.687073 195.134338 67.00634 214.123138 438.877319 221.108673 8274.986328 222.106461 79.955612 325.171295 3312.388916 425.271881 5015.62793 425.294891 61.47081 END IONS BEGIN IONS TITLE=CCMSLIB00016265442 PEPMASS=451.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=testosterone glucoside [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(OC3OC(CO)C(O)C(O)C3O)CCC12 INCHI=InChI=1S/C25H38O7/c1-24-9-7-14(27)11-13(24)3-4-15-16-5-6-19(25(16,2)10-8-17(15)24)32-23-22(30)21(29)20(28)18(12-26)31-23/h11,15-23,26,28-30H,3-10,12H2,1-2H3 INCHIAUX=WJHHVCCYLJBCAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265442 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265442 SCANS=1510 39.023827 72.285431 41.038864 219.104767 43.018227 374.685822 43.054409 43.92078 45.033203 263.515106 53.038391 123.763176 55.017559 148.597488 55.05368 116.486603 57.033577 393.345276 59.047989 92.185326 61.028179 662.093811 67.053696 249.404755 69.033356 2298.682129 69.042221 94.442604 69.072289 54.990456 71.049255 238.724106 73.028267 357.585571 77.038322 144.104645 79.054016 744.223206 81.033325 753.136597 81.070045 541.572083 83.048843 560.860168 85.028519 2456.818604 85.035423 99.337669 87.04406 508.4888 91.038605 150.162552 91.054649 408.470001 93.070122 504.152954 95.084526 433.105255 97.028427 1478.240601 97.04229 20.476049 97.06456 7177.521484 97.074516 150.567352 98.182678 12.806629 99.043968 307.650574 101.022156 330.059082 105.069374 402.559875 107.085754 539.86084 109.027695 389.844238 109.064583 6067.90918 109.075455 122.147499 109.100632 22.197945 110.370323 19.848711 111.080154 120.682739 115.04023 206.214127 119.085968 254.970078 121.064369 177.036072 121.101402 225.079315 123.080162 464.067505 124.118927 12.439327 127.038658 361.739655 129.069473 59.567833 131.085297 189.841827 133.101273 257.597351 135.117188 101.462196 145.04895 176.637421 145.101135 235.820343 147.11702 171.080444 149.096695 76.703201 149.131866 109.715981 157.10408 167.465042 159.116913 377.765442 161.131317 246.216309 169.100784 24.086901 173.133484 147.678131 175.151001 295.189728 177.129776 82.759018 187.108566 32.384594 187.149857 98.188416 189.163742 26.895636 190.134888 75.267517 197.134262 104.07988 201.165543 96.028442 211.150345 55.465412 213.1651 197.841751 215.141205 44.247944 217.158478 95.720589 219.177078 68.654213 227.172821 102.849411 229.160782 45.585506 231.174881 51.055096 252.911484 22.897972 253.195053 460.697052 254.194336 65.923622 271.205688 387.447632 289.209045 28.407244 289.216766 869.132507 451.268097 326.134521 END IONS BEGIN IONS TITLE=CCMSLIB00016265443 PEPMASS=264.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=93811-58-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 INCHI=InChI=1S/C17H29NO/c1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7/h9-10,18-19H,8,11H2,1-7H3 INCHIAUX=WQNYIWJBDGLKEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265443 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265443 SCANS=1511 41.038994 250.304291 43.018253 115.875244 46.065083 276.101837 53.038391 92.713562 55.018188 104.66964 55.054462 550.045837 55.059269 221.766403 57.070133 468.037628 65.038918 325.833252 67.054131 947.540527 69.032509 92.720558 69.069931 675.026062 77.037788 401.172546 79.054298 1204.928833 79.723625 14.68364 81.069565 731.52002 91.054581 1670.010376 93.07045 1394.811035 103.054375 287.773407 105.07029 2223.667969 105.081764 137.595795 107.085251 905.667358 115.052704 207.252655 117.069962 329.172241 119.050049 103.646721 119.085693 2119.987061 121.065704 120.660713 121.100891 1554.910889 121.107124 86.126686 129.070114 110.898163 131.084824 342.258453 133.064056 137.221527 133.100998 1524.05835 135.078506 88.425194 135.118134 153.810333 143.084991 308.226593 145.101227 735.172546 147.115799 328.279449 155.085968 128.69957 160.125641 157.318283 161.096512 239.281372 161.131943 525.348328 170.108444 75.588799 173.097992 227.007004 175.148834 283.766418 187.115616 124.427124 188.11998 309.387054 203.144073 6736.617188 219.174728 15381.417969 219.189911 87.124756 220.03331 15.764479 220.256836 35.205601 END IONS BEGIN IONS TITLE=CCMSLIB00016265444 PEPMASS=329.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Girisopam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2C(c3cc(Cl)ccc3)=NN=C(C)Cc2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3 INCHIAUX=VQYLGVVODFDFNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265444 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265444 SCANS=1512 77.039085 197.700409 89.039658 140.709106 91.05455 112.004425 99.475235 13.72232 103.053574 146.917297 105.069893 185.217163 106.064362 253.597763 107.049637 335.130371 111.00106 160.054413 116.051575 229.121506 118.063782 309.968933 125.015678 240.189926 130.065994 247.684036 131.037903 139.015488 132.043976 1430.793823 134.059616 783.112732 138.01123 118.925545 141.057526 71.959503 145.0755 61.999859 146.059723 969.938171 151.073898 106.933128 156.045853 60.503471 158.061005 363.711914 160.038925 172.982559 161.082886 469.136627 162.055099 677.837158 162.809982 32.256325 165.070938 178.644226 167.073502 249.277008 171.069366 119.08947 175.030609 61.020058 176.071732 815.266174 181.064484 64.778755 186.056168 214.91217 187.087082 74.289299 191.071945 145.44194 192.095963 158.881866 202.041382 28.795719 203.083099 203.559464 209.084274 147.36142 214.041977 845.875183 218.106842 491.512543 227.049927 446.248932 230.034317 268.665222 241.027847 75.441788 242.036835 562.392883 244.03714 27.145187 244.053696 770.491638 246.046448 99.867699 248.095795 90.439758 253.064255 207.398209 253.107712 65.987968 253.113373 37.383507 255.043167 296.230011 255.06926 140.097473 257.060608 4522.729004 257.077271 74.721413 258.031738 562.915466 258.059265 402.7052 259.056885 142.606796 259.072998 78.748886 262.109528 47.900841 268.077484 213.491211 270.068573 303.806458 272.047516 3547.327637 274.043945 341.536072 278.118073 55.1758 281.062866 137.216156 282.059174 35.046894 283.039001 104.533638 283.062653 168.415131 284.072052 595.18396 287.069977 135.676788 288.078583 8426.236328 288.096375 140.273575 297.078583 560.086731 298.053375 70.625664 298.064575 850.804504 298.087036 762.657043 299.08429 80.126457 312.078735 225.916641 313.0737 3454.359863 329.105255 7381.512695 329.128296 57.571732 331.098877 237.712234 END IONS BEGIN IONS TITLE=CCMSLIB00016265445 PEPMASS=331.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PIRAZOLAC [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C17H12ClFN2O2/c18-12-3-1-11(2-4-12)15-10-21(20-16(15)9-17(22)23)14-7-5-13(19)6-8-14/h1-8,10H,9H2,(H,22,23) INCHIAUX=YAMFWQIVVMITPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265445 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265445 SCANS=1513 57.012913 105.534966 75.022865 157.884659 77.039154 156.16687 83.028961 2390.489502 91.053223 113.561958 101.037895 261.526367 102.045807 1278.214844 110.039726 6608.783691 115.053307 163.541092 122.038361 200.316574 128.049622 613.845398 137.015472 4848.258789 139.011276 155.225464 140.049179 866.111267 149.015305 174.289581 153.043991 275.106293 155.060211 187.225769 162.013168 245.66748 164.026154 4688.366699 164.036133 194.228394 195.063675 95.126381 222.070023 773.062988 223.080139 1061.447021 249.082733 4198.055664 250.076309 189.785278 250.090149 20584.896484 250.108398 82.521469 251.004318 52.282207 251.622528 27.142332 258.04892 2359.665527 258.067352 124.602455 260.044342 346.593597 268.032135 227.992645 283.044586 436.897736 285.059631 10025.694336 286.047882 30.368099 END IONS BEGIN IONS TITLE=CCMSLIB00016265446 PEPMASS=482.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-873724 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N INCHI=InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30) INCHIAUX=VYFDSJLOCIGIKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265446 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265446 SCANS=1514 61.826809 10.26335 78.985428 199.747604 86.095909 718.73645 103.528542 36.071663 116.044014 10.26335 165.069656 1630.863647 166.80629 32.099495 172.067734 1013.811646 183.0616 283.779083 184.067154 101.342323 194.055862 89.419899 200.063187 557.07251 201.070145 873.131104 214.061981 176.558182 222.065414 6994.63623 222.083603 53.114105 234.065079 1861.59021 250.042923 87.163857 250.060471 11148.09082 250.078339 99.804665 251.25386 18.366499 263.053497 2938.533447 312.898254 22.060705 313.012177 64.149246 313.051117 126947.328125 313.072113 5347.030762 313.204498 41.729343 313.56543 245.44043 314.220764 44.114105 314.287537 36.057053 314.741608 18.316751 314.844696 59.355541 314.951721 52.220909 315.52713 30.160202 398.139679 3375.920898 END IONS BEGIN IONS TITLE=CCMSLIB00016265447 PEPMASS=610.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL19236420 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCNc1c(Cl)cc(C(F)(F)F)cn1)NNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1 INCHI=InChI=1S/C22H20Cl2F3N5O4S2/c23-15-5-3-13(4-6-15)21(34)30-12-16-7-8-19(37-16)38(35,36)32-31-18(33)2-1-9-28-20-17(24)10-14(11-29-20)22(25,26)27/h3-8,10-11,32H,1-2,9,12H2,(H,28,29)(H,30,34)(H,31,33) INCHIAUX=YWDYDHHZJPJPFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265447 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265447 SCANS=1515 41.038506 527.159668 53.038651 168.628952 55.041489 109.829063 56.049866 112.432701 57.044506 512.127197 69.033539 7818.994629 69.043297 163.656128 71.049217 628.592651 74.047127 1411.692871 82.052971 97.709053 83.036392 162.73465 84.043098 116.3237 87.055565 945.557068 97.010124 1387.954712 99.055595 1218.753052 100.062752 1337.706177 110.005844 637.822205 110.999352 561.82135 112.021683 158.865402 112.99675 191.723923 113.005463 563.886475 127.032158 1398.982178 138.994308 13504.758789 139.007431 200.0289 140.991608 3567.935059 141.005508 107.636391 141.027008 95.843658 141.980698 243.425537 144.06752 87.087257 153.011292 285.785583 156.019211 81.105423 168.020905 624.441162 169.050812 48.632809 177.002975 210.434555 177.046768 162.043762 195.058456 1773.442993 195.997894 124.029175 197.009628 3474.687256 197.026794 141.749237 199.006577 811.617065 209.008331 2319.421631 210.171234 12.138178 211.02356 172.490784 223.024521 2059.919434 225.020935 447.049774 237.040314 1824.949341 239.037231 294.498199 243.086105 255.592621 245.02829 166.370773 246.030212 40.658134 247.0233 1337.988281 249.019943 168.723648 249.040985 860.692444 250.009354 432.374634 251.040314 115.487198 252.025009 589.340332 254.020264 269.258179 259.023041 184.34903 262.036072 3058.224121 264.031921 828.167786 264.998047 93.589043 265.035187 33915.203125 265.055481 121.876411 266.059967 92.709053 267.00354 51.189098 267.020325 75.032753 267.032745 8996.232422 267.050629 193.098267 268.433746 30.723644 276.058502 168.709335 277.033203 74.290947 279.061523 3494.295166 281.058319 838.60553 296.064667 2834.900879 297.977112 317.712646 298.061981 820.007996 320.049377 134.029175 391.064636 256.426453 414.036835 814.812683 432.035828 89.669144 443.030579 82.094414 572.023499 57.916325 590.031677 551.736023 592.030457 581.687012 594.186768 34.054501 610.0401 731.823975 612.037476 749.989258 END IONS BEGIN IONS TITLE=CCMSLIB00016265448 PEPMASS=541.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12723812 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)CCN1C(=O)C(C2=NP(=O)(CCO)c3c(ccc(NS(C)(=O)=O)c3)N2)=C(O)C1C(C)(C)C INCHI=InChI=1S/C24H37N4O6PS/c1-23(2,3)10-11-28-20(24(4,5)6)19(30)18(22(28)31)21-25-16-9-8-15(27-36(7,33)34)14-17(16)35(32,26-21)13-12-29/h8-9,14,20,27,29-30H,10-13H2,1-7H3,(H,25,26,32) INCHIAUX=XIWISRVBEYPABE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265448 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265448 SCANS=1516 69.069054 82.608261 85.101044 113.312637 102.126991 207.566818 114.127701 183.836121 125.034027 148.276871 151.049408 141.683578 153.022156 305.444366 169.016617 2327.054443 187.027176 234.071548 197.047928 229.998108 209.128662 1942.32666 257.699615 10.730697 265.19397 497.04129 316.016479 443.858643 340.052063 109.572487 359.125549 67.768356 377.139832 510.366272 384.077118 126.723137 386.04364 124.224083 406.178162 508.246613 412.067261 226.988663 416.2052 86.922783 429.102325 235.830444 433.20224 200.651718 434.208954 872.269165 439.120789 1461.858276 440.105133 497.724915 455.117767 49.730698 456.123352 4000.869873 457.131805 8002.091797 461.2341 56.033882 462.241852 1709.61853 484.15506 4438.829102 484.172546 306.013824 485.184509 167.653488 495.183258 2910.358398 513.193176 9401.865234 514.811035 35.574379 541.225952 9216.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016265449 PEPMASS=315.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMA3SE8GEH [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ncc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cc1 INCHI=InChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23) INCHIAUX=XHKJBNCTUYFLDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265449 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265449 SCANS=1517 53.037868 199.829681 55.054352 2077.513672 55.775066 14.240175 68.049576 253.038422 69.044395 168.553513 80.049393 593.413635 81.044891 960.679626 82.052208 961.553589 83.085388 522.262146 92.047951 93.1791 95.059723 1367.390991 95.07074 69.48661 106.051773 57.587456 107.060188 6204.406738 107.070992 162.389542 108.032066 168.091293 108.056664 69.665649 108.080696 63.24073 109.039421 502.562073 116.049461 229.935989 116.055862 68.180016 118.06601 276.812225 119.057373 117.67054 120.442497 31.072573 121.07682 167.577866 122.071304 230.892014 127.049706 173.82695 131.062103 88.259048 133.078186 378.555939 143.061234 747.595642 145.076492 506.296143 146.070892 380.19046 159.079498 209.63031 160.087524 585.675293 170.071823 1200.927734 172.088287 292.68158 178.143997 95.761406 185.082886 64.699074 187.098083 9031.479492 189.113876 5829.330566 190.109818 313.554413 209.128922 484.857178 233.101135 221.609177 269.176361 5205.017578 270.16925 143.548248 271.201569 104.438934 315.182617 288.177948 END IONS BEGIN IONS TITLE=CCMSLIB00016265450 PEPMASS=304.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=7ZX8889BHS [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1C(=O)Cc2c1ccc(N1CC(C(N)=O)OC1=O)c2 INCHI=InChI=1S/C15H17N3O4/c1-8(2)18-11-4-3-10(5-9(11)6-13(18)19)17-7-12(14(16)20)22-15(17)21/h3-5,8,12H,6-7H2,1-2H3,(H2,16,20) INCHIAUX=FKMDICPKYZOJFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265450 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265450 SCANS=1518 41.039738 246.078705 42.03373 72.087624 43.017597 21.51749 43.054531 186.947983 44.013931 107.510704 44.015282 77.980293 58.029301 284.0755 77.038506 222.21048 88.039734 269.014282 91.052132 176.103149 104.049843 431.46698 106.064438 137.968735 116.049934 374.185852 118.065102 3302.770752 119.06041 282.12677 120.044418 621.648376 128.050125 132.071899 130.065826 264.399841 131.058609 62.021919 132.044144 1897.940552 132.055191 124.342957 132.069244 79.521286 134.060165 205.10878 144.04451 901.363159 144.052536 40.341465 145.075912 4087.087646 146.061127 328.50177 147.055252 1186.535522 150.056931 106.83226 155.059967 152.162552 156.066864 332.519318 159.055542 640.098511 161.071121 3208.91626 161.082916 88.55265 171.056381 173.362259 173.070724 6315.011719 175.086731 341.09436 189.06543 277.580261 191.047745 89.938988 201.065445 109.560333 217.06163 2003.781006 217.081711 58.325726 234.085922 174.044647 262.082581 4476.897949 262.094635 156.161057 263.124298 13.109974 304.128326 527.681152 304.136322 216.60257 END IONS BEGIN IONS TITLE=CCMSLIB00016265451 PEPMASS=553.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13929257 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1 INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35) INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265451 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265451 SCANS=1519 35.033607 11.0 38.195694 11.0 55.05431 108.0 69.070358 127.0 91.055161 328.0 95.048599 132.0 110.095703 98.0 116.045708 141.0 128.107727 99.0 164.919601 92.0 173.131699 57.0 190.072083 11.0 207.146896 11.0 213.102524 15.0 214.048187 44.0 223.082428 32.0 224.09108 388.838379 230.501953 56.0 251.116302 102.0 259.740814 11.0 264.112793 69.0 264.120453 26.0 271.163147 107.0 278.128235 90.0 284.173248 588.0 286.868347 50.0 293.150238 134.0 352.743073 11.0 380.881226 11.0 396.736694 30.0 432.652283 11.0 475.286896 11.0 515.964172 11.0 554.236694 51.0 602.251709 11.0 635.807922 11.0 672.552917 12.0 718.861206 11.0 771.954895 11.0 1028.882202 11.0 1117.861694 11.0 1177.728638 11.0 1243.473389 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265452 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levonorgestrel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3 INCHIAUX=WWYNJERNGUHSAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265452 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265452 SCANS=1520 39.022701 114.396973 39.026497 96.16523 41.038788 169.769699 43.054066 67.379944 43.640041 21.710569 53.038494 345.14444 55.017616 333.634491 55.05439 1086.979614 57.033077 68.997879 57.069851 82.487335 65.038574 437.373871 67.018234 72.89212 67.054184 1327.208496 69.033119 146.017944 69.069748 152.510971 77.03849 1331.602173 78.045563 73.287598 79.016396 86.247726 79.054504 2777.480469 79.063019 53.576565 81.033966 249.380234 81.069588 2095.655273 81.078842 25.791306 83.049004 2526.202637 83.086136 91.773422 91.0541 5176.650391 91.064644 91.029892 93.069565 1683.400635 94.042007 77.364861 95.085228 949.932251 95.763908 16.70785 97.063904 35.639336 103.053444 344.579773 105.069824 2136.42749 107.049515 1035.227905 107.057114 44.447109 107.08609 844.166138 109.064896 4478.5625 109.101669 251.954987 115.054329 638.812073 116.055855 36.202309 117.069473 1726.754883 119.085526 1087.288086 119.093765 55.743034 121.065186 207.341644 121.100006 218.245026 123.080437 405.114136 123.118118 343.94278 127.054092 95.449509 128.061829 742.38623 128.071259 58.584583 129.069824 1271.967163 130.077972 132.796463 131.049957 13.4374 131.085388 1321.732422 132.09436 45.23217 133.064972 188.134506 133.101257 733.812927 135.08017 879.698059 135.116043 358.596893 137.096939 124.625206 141.065643 119.816429 141.070618 222.367828 143.086044 838.453125 145.062317 59.006073 145.100815 778.611328 145.106598 102.967667 147.081299 159.62738 147.117325 144.247299 149.095261 259.005493 153.070831 50.488407 155.081985 122.772232 155.08728 166.769165 157.101639 550.963806 159.116516 525.129272 161.095291 296.707916 161.133499 58.171223 163.112686 338.829163 167.086884 59.202656 168.093399 157.642288 169.101257 261.08255 171.115631 276.969727 173.094986 140.26239 173.135681 168.042465 175.112091 332.473389 175.148071 136.658081 178.075836 90.46434 179.085724 159.105164 181.10199 246.750473 182.545334 22.058348 183.115311 235.212082 185.132858 530.731079 187.14949 220.72261 188.117096 43.112751 189.129166 265.731812 194.106567 50.430595 195.116745 183.380524 197.10022 74.238205 197.133041 220.584229 199.149765 273.120453 201.130844 32.521297 203.143448 17.978464 207.119507 64.539902 209.132523 137.53183 211.150543 113.49379 213.128983 117.448227 216.148941 31.503271 219.121643 10.764085 220.125671 50.190224 221.134338 89.305824 223.149139 101.766815 225.161926 152.558884 227.178848 187.108719 235.146683 41.02393 237.167068 140.382507 245.190781 1130.657715 249.157227 34.281776 253.161926 116.24321 267.176117 86.889122 277.192535 82.357674 295.20929 279.795471 313.218018 253.697632 END IONS BEGIN IONS TITLE=CCMSLIB00016265453 PEPMASS=543.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-060 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1cc2c(cc1)OCO2 INCHI=InChI=1S/C30H42N2O5S/c1-29(2,3)22-15-20(16-23(27(22)34)30(4,5)6)28-32(26(33)18-38-28)12-8-11-31(7)13-14-35-21-9-10-24-25(17-21)37-19-36-24/h9-10,15-17,28,34H,8,11-14,18-19H2,1-7H3 INCHIAUX=DTCZSWHPFSCCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265453 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265453 SCANS=1521 41.038567 198.369659 42.033794 117.173302 43.041519 97.13961 44.049397 808.007751 56.013077 112.067818 56.050484 130.577393 57.057796 62.00927 57.069908 5365.89209 58.064846 704.36969 68.04908 89.504539 69.05703 154.025589 70.065163 422.607727 71.072868 559.909485 72.0448 329.396179 72.080513 941.010193 77.038895 67.931862 82.064751 1211.598999 82.06971 66.87162 84.080986 469.224335 85.0513 93.404732 86.006134 121.950485 86.059662 546.586914 86.094749 60.757259 96.080666 853.792053 97.08403 73.144264 97.088608 1171.805664 97.095169 167.687515 98.057922 89.749664 98.097099 171.001282 99.068062 2310.078857 99.074471 88.658348 99.081154 60.362492 100.075554 2448.09375 102.000801 342.342133 104.015915 86.788132 107.048943 211.577942 118.030312 111.490044 119.086029 89.50251 120.090179 73.001663 121.06414 689.30542 121.101585 100.051605 125.108772 63.611568 128.094727 208.910187 130.03212 929.975403 131.084564 60.474781 132.048218 1360.374268 133.027527 133.741547 133.100082 75.191437 134.041748 103.474236 135.043991 1002.53595 135.080551 60.300919 138.02832 78.286453 141.102234 3096.945068 142.032089 1110.039795 143.082474 60.48315 143.119125 113.814957 145.102066 185.163132 146.061691 112.590164 146.106262 86.787254 151.020416 210.316574 151.038925 98.880287 159.115738 293.68515 161.096237 345.539215 162.101974 71.083527 163.038818 360.873993 163.088928 109.436737 163.112106 563.910034 164.04512 146.683517 165.035995 204.194504 165.054642 324.062622 166.057129 72.273277 175.088791 79.069107 177.037689 67.203247 177.127808 5247.74707 189.107178 106.042885 190.122543 2006.143433 191.143173 328.410309 193.070343 118.538864 196.0979 171.307205 203.050369 86.06398 203.142822 378.294525 204.147614 126.151428 207.08551 84.183891 208.08667 99.679543 208.096985 1186.908447 219.174957 4434.993652 222.11293 1630.856689 231.172043 65.244263 233.099503 476.3013 234.101181 74.446121 234.112305 6210.231934 234.12886 63.28706 236.109192 72.713409 236.130508 288.587067 237.130325 141.532913 246.19252 123.038857 247.203857 138.772034 249.131027 10340.975586 249.143265 97.918961 251.126434 322.545807 251.141556 97.86628 253.156128 76.344994 264.106506 1111.736328 279.134949 1238.391724 291.125641 60.133945 291.141785 137.287811 292.138611 106.277344 292.170776 89.978104 306.151855 1165.633789 325.121796 666.53009 348.139008 72.691956 348.168671 115.661858 348.178802 180.941589 348.200256 88204.21875 348.222473 2151.781738 348.742737 94.438805 348.754089 182.251221 349.176971 101.354073 349.183868 83.436134 350.184692 164.662048 350.196167 3273.827637 350.219421 76.213295 405.257629 1084.273071 452.277374 111.512794 469.306183 506.268066 543.259338 138.115051 543.28949 20148.580078 543.315674 282.415863 END IONS BEGIN IONS TITLE=CCMSLIB00016265454 PEPMASS=447.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gefitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265454 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265454 SCANS=1522 44.04958 41.963272 56.049438 56.136868 57.068954 28.251516 58.064987 38.310509 70.064468 134.155243 72.080353 200.310852 86.059784 72.441811 98.095772 18.114815 98.102577 12.999292 100.075539 5617.773926 100.084129 173.493896 128.106934 10071.748047 128.120712 142.472046 128.692535 16.396597 307.156006 26.980629 320.061676 164.450073 337.167755 33.551144 417.16098 28.113125 445.160889 71.872276 446.154358 70.376968 449.161804 56.483768 END IONS BEGIN IONS TITLE=CCMSLIB00016265455 PEPMASS=440.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Revamilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(N=c1c(Cl)cn(O)cc1Cl)c1c2c(c(OC(F)F)cc1)oc1c2cncc1 INCHI=InChI=1S/C18H9Cl2F2N3O4/c19-10-6-25(27)7-11(20)15(10)24-17(26)8-1-2-13(29-18(21)22)16-14(8)9-5-23-4-3-12(9)28-16/h1-7,18,27H INCHIAUX=CFRXVFRHMZLQBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265455 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265455 SCANS=1523 212.034149 4429.628418 212.043488 196.571198 213.004532 37.839935 262.031891 19097.53125 262.049255 175.519806 404.022736 142.119949 440.001343 390.059875 END IONS BEGIN IONS TITLE=CCMSLIB00016265456 PEPMASS=483.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cilobradine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN2CCCC(CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1 INCHI=InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3 INCHIAUX=OBUFMJDDZTXJPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265456 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265456 SCANS=1524 42.03281 111.023933 56.050854 89.385559 58.065201 5752.163574 69.069382 102.385666 77.038925 449.769562 79.054306 796.93988 81.070297 191.494965 91.054321 254.491684 96.081093 293.259918 97.066177 45.013844 98.096382 379.947693 103.054283 981.077148 105.069923 4071.641602 106.08493 32.260689 107.048981 298.393982 109.063469 121.675995 110.096619 5502.627441 110.108452 84.866066 112.111923 290.7388 118.041718 766.410828 120.056755 614.246216 121.064636 798.237 131.049484 65.339752 131.07312 43.901047 133.065109 2018.324829 134.072067 2701.323242 135.043793 1023.014221 136.666138 21.716837 137.097809 125.136734 139.073624 52.640076 147.06636 71.271614 149.060669 229.837234 150.067627 7908.128906 150.082138 108.543365 150.544571 15.388453 164.083206 276.036316 164.960846 50.659859 165.090759 29090.539062 165.105972 182.531601 165.111755 65.194008 165.326233 21.712622 165.878265 14.001197 166.552231 66.902901 175.099457 202.088303 177.089813 559.431274 179.106018 232.260086 189.087906 94.12368 191.10759 129.220444 194.117996 364.88797 204.10257 123.158798 206.118958 654.458618 207.100723 322.64624 208.132355 314.323029 218.117889 132.029434 220.133713 209.533417 234.148239 49.310558 236.128891 1725.139648 248.164261 276.883087 257.138306 73.201912 260.163727 607.953552 262.180176 1802.120117 272.163544 111.482025 274.178925 393.869019 302.167847 65.488815 302.174469 122.64402 331.20163 7442.099121 331.230804 133.615494 467.252167 73.838615 468.257233 120.722404 483.285217 26504.960938 483.311432 213.472504 484.150208 47.299618 484.335052 38.810219 484.826019 19.967384 485.651093 18.645962 END IONS BEGIN IONS TITLE=CCMSLIB00016265457 PEPMASS=364.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brl-37344 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24) INCHIAUX=ZGGNJJJYUVRADP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265457 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265457 SCANS=1525 36.601044 55.25005 39.022961 110.466011 55.017666 275.18924 74.460556 73.078934 77.038414 342.563049 79.054108 1295.650269 91.054306 18376.494141 91.06427 64.199272 91.068336 151.149231 92.190369 14.481971 93.069565 150.793564 95.048668 35.150261 103.054382 700.976135 105.033173 240.57019 105.070023 779.860046 107.049339 21063.990234 107.06266 87.568199 107.085831 28.563929 107.827827 11.611854 108.129486 22.170286 109.064308 143.276901 115.054092 12301.444336 115.066589 145.038467 116.061676 1114.079224 116.068459 31.422901 117.069954 9249.333008 118.064651 540.172546 118.93988 61.291592 119.050133 234.345215 119.072777 1284.33313 119.085266 7776.112793 128.060806 116.333755 129.069641 325.859985 132.057144 477.815002 133.064301 1472.10791 133.081757 111.227943 135.080322 2760.362061 139.032349 75.653969 145.065796 249.772263 145.075897 3548.222412 145.100174 38.312172 147.080399 15854.001953 147.093765 55.978214 148.249023 24.710846 154.043076 1384.370972 165.054779 14257.763672 165.064148 44.856388 165.070587 55.403458 165.82045 27.490591 193.085739 19118.576172 193.103851 117.786652 194.20726 33.792408 346.119659 273.162476 346.128632 69.782593 364.131714 110.457726 END IONS BEGIN IONS TITLE=CCMSLIB00016265458 PEPMASS=387.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oliceridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)scc1 INCHI=InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3 INCHIAUX=DMNOVGJWPASQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265458 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265458 SCANS=1526 32.828014 46.653358 43.017887 727.832703 44.979038 138.726593 53.038658 1830.830444 55.056057 202.620316 58.994949 10683.796875 59.004307 153.321609 59.993454 80.84729 60.991093 306.860901 65.038589 1447.213501 65.045288 133.172409 67.05442 375.858978 68.025917 77.069824 68.978828 109.191658 73.010559 150.742569 83.086723 137.284027 84.002808 268.033875 86.989204 551.493225 87.02533 45.5578 87.030815 16.116243 97.010719 4653.693848 97.02018 54.464073 99.006912 79.598145 99.0261 5768.072266 99.034012 76.836823 99.666786 33.667263 101.022316 148.190918 106.066032 96.192833 111.998215 395.417389 117.059273 192.26828 118.064407 267.362091 119.071892 493.866913 125.009003 86.170403 125.017815 106.73391 126.97715 19.523188 127.009071 116.044861 127.021278 80631.257812 127.035042 716.037781 127.194519 20.221649 127.345749 22.984732 127.353485 17.593056 127.361061 37.079517 127.540573 17.374491 127.789871 18.999802 127.840569 35.040344 127.878235 19.720911 127.902664 33.028313 128.05191 24.23315 128.436096 39.451298 129.016479 1523.856689 130.064774 160.102493 132.081345 2115.305664 134.095612 208.157761 144.081223 284.047852 162.090637 370.633118 198.12796 85.420761 200.143616 152.74382 244.169495 25011.322266 244.183563 49.015594 244.189728 35.993607 245.017502 12.152554 245.3255 32.944237 247.05928 22.301012 END IONS BEGIN IONS TITLE=CCMSLIB00016265459 PEPMASS=346.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=80066-81-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1csc(N=C2SCC3Cc4ccccc4CN23)n1 INCHI=InChI=1S/C16H15N3O2S2/c20-14(21)6-12-8-22-15(17-12)18-16-19-7-11-4-2-1-3-10(11)5-13(19)9-23-16/h1-4,8,13H,5-7,9H2,(H,20,21) INCHIAUX=NSSBLCWNITXZRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265459 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265459 SCANS=1527 41.038643 55.76165 44.980465 527.583008 55.019512 89.615311 56.049294 309.050812 57.033878 76.241798 58.995594 275.946503 61.01088 126.910721 70.994781 1703.070068 71.001968 59.698666 73.010048 23.412155 74.989822 79.303658 77.038132 171.305847 79.054321 92.578964 91.05481 731.68457 93.069527 19.274052 98.005913 1780.251587 98.98951 89.288216 99.00341 36.059425 103.05352 357.556763 105.070145 1938.042603 109.064537 28.34585 111.014557 23.640413 115.054298 1545.873657 116.049248 142.947952 116.061836 508.40155 117.056801 205.958786 117.069946 5890.572266 117.078796 119.64016 117.979019 81.774132 118.033073 14.202849 123.001755 129.990738 125.015717 436.505524 127.05394 86.070892 128.061691 575.146484 129.07019 2721.501709 129.084778 135.552902 129.977997 42.492184 130.065735 2544.895508 131.087997 110.705673 135.025299 281.746307 138.011566 132.689972 142.972565 131.905853 143.073669 67.021263 144.080688 2115.347168 146.060135 79.689697 146.096558 347.265778 149.04306 65.767593 152.028793 75.672905 154.064423 129.825302 154.974014 173.735764 163.057861 673.274414 176.052719 4578.513184 176.840302 22.98543 178.069977 201.074875 188.053284 187.434845 195.090042 95.814095 195.998886 1060.247192 196.012878 114.436066 198.012848 82.383286 198.017578 237.596375 203.064606 1072.694824 203.087387 61.505764 209.108017 90.309685 211.065002 22.698183 215.063889 37.393784 220.025208 48.32497 227.062164 143.510895 228.07338 101.379082 230.073471 282.494446 240.063507 51.832829 240.073563 63.680233 241.077835 300.967499 242.006699 105.08548 243.093079 69.95726 247.037277 152.753281 256.093842 36.577522 266.075439 154.601089 267.082397 2389.186279 267.094696 128.748154 273.051727 972.693176 273.064026 152.439178 300.047089 55.582207 300.062836 27975.691406 300.081787 92.285416 301.161987 17.076605 301.283783 11.279733 302.059753 736.809204 302.092194 68.633263 303.304382 20.770775 304.067139 13.462022 345.960693 31.234509 346.068634 8735.53418 346.079895 115.345734 347.085114 56.719917 348.066223 116.915512 END IONS BEGIN IONS TITLE=CCMSLIB00016265460 PEPMASS=329.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161736 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C2c3c(cco3)C(=O)C3COC(=O)C32)cc1 INCHI=InChI=1S/C18H16O6/c1-21-12-4-3-9(7-13(12)22-2)14-15-11(8-24-18(15)20)16(19)10-5-6-23-17(10)14/h3-7,11,14-15H,8H2,1-2H3 INCHIAUX=KVJNLOLCYGSWLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265460 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265460 SCANS=1528 81.070259 74.926537 91.054672 146.893509 107.049721 253.955841 129.070526 39.541191 137.061539 25.783634 147.04393 100.642509 175.07428 59.748592 191.033264 118.99453 225.089294 141.276794 236.04776 79.937965 243.064316 177.355316 256.073486 45.108513 267.102448 334.580933 269.080688 94.482986 271.097321 154.582535 280.090546 34.956848 283.097748 31.872934 END IONS BEGIN IONS TITLE=CCMSLIB00016265461 PEPMASS=428.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Salazosulfadimidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3cc(C(=O)O)c(O)cc3)cc2)n1 INCHI=InChI=1S/C19H17N5O5S/c1-11-9-12(2)21-19(20-11)24-30(28,29)15-6-3-13(4-7-15)22-23-14-5-8-17(25)16(10-14)18(26)27/h3-10,25H,1-2H3,(H,26,27)(H,20,21,24) INCHIAUX=DFPJEJKMDZFZHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265461 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265461 SCANS=1529 63.02224 46.768894 70.064751 17.338791 76.030258 196.39325 80.01358 52.029369 81.03299 51.705624 91.017776 1019.852844 91.026772 24.475855 95.061134 258.20639 96.068123 778.174011 96.077583 29.612062 107.060272 50.494591 109.026215 13.57934 119.012535 2336.096191 119.018677 17.927883 119.024078 342.050507 119.03421 21.340929 122.071663 101.769684 123.078949 1282.142578 123.09079 31.435747 124.087715 77.507126 137.023346 227.777527 139.054489 401.834473 147.018646 598.771545 155.050247 46.239685 155.059357 45.988091 165.030823 204.710022 167.047195 75.244675 167.058716 22.969845 169.076035 21.89093 171.055649 26.846571 186.029495 20.612812 186.03363 355.12735 186.10173 122.061714 195.044769 42.470802 195.054871 117.040283 197.071503 49.33485 197.096207 53.791527 204.043228 51.051701 211.051102 29.532335 213.066422 29.190151 214.098938 51.269058 223.050613 1023.618225 223.063019 14.638146 224.049179 45.783714 224.062805 23.649446 226.089981 16.809242 239.044128 407.053619 239.057266 53.482132 241.071762 24.390503 242.093155 980.975891 242.113495 23.247334 255.081696 23.675249 257.052826 39.937405 263.072144 163.609711 270.098877 105.079903 290.130829 92.090843 316.107056 89.043816 316.123749 12.608019 318.129883 17.533125 318.142975 37.125481 344.107239 19.369419 344.114563 55.286083 346.124451 16.350248 346.131409 599.805298 347.139618 31.089531 362.120911 25.314894 362.124969 199.315659 382.095154 44.061287 409.767334 15.725144 410.092712 1900.448364 410.11673 38.015854 END IONS BEGIN IONS TITLE=CCMSLIB00016265462 PEPMASS=460.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trifarotene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1 INCHI=InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33) INCHIAUX=MFBCDACCJCDGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265462 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265462 SCANS=1530 39.022797 77.37648 41.038006 109.409111 45.033447 98.036575 55.054733 347.554108 57.069923 2036.837891 67.054787 41.063507 70.06488 73.761879 83.083275 19.166174 91.053574 122.956879 94.065758 65.467072 106.064445 182.435806 108.077225 59.776218 117.056396 71.239082 117.069267 45.28117 118.064873 180.261032 119.073387 307.059113 130.068375 70.131233 132.080658 299.648987 144.081268 51.430252 145.089218 238.769302 147.104553 463.753571 156.082047 50.817303 159.107086 149.091812 169.063095 35.097488 181.062592 35.40575 198.125534 55.171886 229.097015 61.530563 231.105194 18.499086 245.095581 52.42001 274.125427 42.730743 275.127502 45.856182 288.100891 19.87129 290.09256 34.815636 299.105042 51.791237 300.101471 80.684303 300.110626 45.194286 300.137665 91.792419 301.085663 186.117416 301.104462 92.897789 304.098267 157.28595 316.093719 72.497314 316.101166 132.364441 316.11145 76.090027 316.168457 138.986481 318.102051 50.392708 318.112183 610.467041 329.109161 35.402927 330.111084 160.961716 332.126129 132.642731 341.142456 60.998062 342.145203 104.044655 342.152069 151.404053 343.119202 33.309196 343.161835 35.017178 344.128632 589.340759 344.138031 25.675848 345.12854 42.771782 349.130768 159.13237 357.139404 101.179489 358.145966 293.328033 358.183563 76.810425 359.151733 676.541199 360.158905 1348.279541 360.190735 75.739128 361.166138 147.557343 362.139343 2372.601074 368.167877 48.782661 370.14212 38.116035 371.148926 53.301414 372.161407 922.482422 373.169525 23.752361 375.183777 28.921673 386.175476 749.630798 388.149689 83.288795 389.15802 59.136921 390.169189 218.080246 390.176941 75.851067 398.175903 27.463806 399.181488 239.536072 400.191589 592.349426 402.173401 68.744156 403.177155 204.023697 404.185974 4842.583496 404.205719 63.927681 405.311035 17.46233 407.529572 18.063633 414.203247 68.105324 415.214264 1436.70752 415.220886 31.256308 415.239777 48.759109 416.180206 76.912636 416.186768 39.085186 416.224762 277.635925 418.200378 381.435211 431.207458 75.224052 431.215637 20.188303 444.214935 221.295502 444.220856 186.735565 460.179077 22.60548 460.211731 74.567482 460.225189 50.569176 460.248993 23596.310547 460.27597 216.120041 460.713623 15.233762 461.455902 29.839914 461.876434 22.856308 461.979004 20.831186 462.339813 10.407213 462.358917 15.471999 462.927002 24.234102 463.225372 20.32254 463.358307 15.219524 END IONS BEGIN IONS TITLE=CCMSLIB00016265463 PEPMASS=484.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0952 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CC1)c1cn(-c2cccc(-c3cc(F)c(C4CC4C(=O)O)cc3)c2)c2c(cccn2)c1=O INCHI=InChI=1S/C28H22FN3O4/c29-24-12-16(6-9-19(24)21-13-22(21)28(35)36)15-3-1-4-18(11-15)32-14-23(27(34)31-17-7-8-17)25(33)20-5-2-10-30-26(20)32/h1-6,9-12,14,17,21-22H,7-8,13H2,(H,31,34)(H,35,36) INCHIAUX=PSYPBAHXIIVDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265463 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265463 SCANS=1531 66.034119 16.969284 90.035492 42.38876 173.032043 41.239037 209.074371 26.837629 328.101868 51.698318 355.120544 115.348595 355.12793 106.684204 381.104126 61.492252 383.118134 296.682373 399.11618 32.655437 409.101135 515.678711 409.121307 41.205521 427.094635 89.859833 427.110229 9578.200195 427.16098 17.971392 445.121582 1045.693237 END IONS BEGIN IONS TITLE=CCMSLIB00016265464 PEPMASS=434.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1316214-52-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO INCHI=InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30) INCHIAUX=QGZYDVAGYRLSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265464 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265464 SCANS=1532 54.033852 24.13142 55.018696 10.241993 55.053944 21.307968 70.02877 27.30575 77.038124 10.855711 82.028778 41.578453 91.055252 12.19736 92.049271 16.908245 98.096085 12.573182 104.048248 15.277765 116.048431 18.311886 119.058243 10.558695 143.062012 22.500137 144.0448 13.63291 168.080719 53.195007 171.055725 17.875208 195.091339 24.172291 246.103012 54.024296 264.114471 11.147537 274.084595 10.268666 274.097595 1116.539307 274.105774 19.580935 275.095947 33.865326 373.203461 13.169068 401.199127 16.311377 416.200867 24.353052 416.208984 286.094879 END IONS BEGIN IONS TITLE=CCMSLIB00016265465 PEPMASS=407.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-378806 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1 INCHI=InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24) INCHIAUX=OKGPFTLYBPQBIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265465 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265465 SCANS=1533 51.022438 37.742855 54.034519 34.287079 63.022774 39.455082 65.03891 18.643103 66.033478 38.504635 68.046394 31.628679 77.038353 1608.710693 78.033386 156.846451 90.034065 329.578278 92.049034 46.771118 94.029366 142.46228 95.049072 34.699104 104.037277 55.565067 104.05072 46.814507 105.033562 6793.780273 105.040413 126.394745 105.045639 258.629822 117.044807 2356.395752 117.056206 65.128273 119.023109 31.144089 119.061241 689.549377 120.044815 63.457848 132.031631 144.549561 133.041855 51.64352 135.053345 37.224304 145.039551 2012.62793 145.047058 70.520187 146.044357 45.837727 147.055222 729.215759 147.064056 10.314675 148.037888 47.742737 149.071869 82.336975 150.071609 58.89819 160.026489 2300.615723 161.024506 90.240936 174.938599 15.588019 175.003998 23.190014 175.036499 47.277309 175.049805 50366.972656 175.058945 44.094517 175.065567 278.218323 175.079498 10.755526 175.157303 17.619808 175.589539 14.926194 175.74408 12.285458 175.836105 12.389648 175.873413 26.458321 175.9077 19.293951 175.923782 22.810024 176.00444 13.137615 176.028488 11.291759 176.04483 101.474236 176.085693 20.137886 176.20546 28.900499 176.285339 12.846815 176.53241 13.802925 176.782867 10.444288 176.948761 10.957292 176.978333 23.059704 177.069336 97.278191 177.25383 15.484492 178.037277 217.330429 179.040176 52.303146 188.108109 52.934135 193.061295 55.738972 205.131927 105.897903 231.112839 391.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016265467 PEPMASS=407.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Palomid 529 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1 INCHI=InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3 INCHIAUX=YEAHTLOYHVWAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265467 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265467 SCANS=1535 45.033279 100.232933 55.017094 203.746017 65.038307 295.156494 77.038544 5114.580566 91.054245 3841.785156 93.070244 617.600586 103.053101 166.033615 105.044144 123.771194 106.041046 744.498413 121.038864 61.030369 121.064438 110681.984375 121.077675 1613.617065 121.08947 33.180023 121.753136 23.592846 121.780396 120.802879 121.789528 36.11227 121.838104 38.762775 121.847221 20.62899 121.903954 29.928736 122.373093 33.654366 213.05426 537.507202 258.079193 40.108055 285.077515 1114.134644 301.10788 252.43634 END IONS BEGIN IONS TITLE=CCMSLIB00016265468 PEPMASS=518.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CDRI-97/78 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(c1ccc(OC(C)(C)COC(=O)CCC(=O)O)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3 INCHI=InChI=1S/C28H36O8/c1-17(24-15-33-28(36-35-24)21-11-18-10-19(13-21)14-22(28)12-18)20-4-6-23(7-5-20)34-27(2,3)16-32-26(31)9-8-25(29)30/h4-7,18-19,21-22,24H,1,8-16H2,2-3H3,(H,29,30) INCHIAUX=LKAAAECAYCDCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265468 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265468 SCANS=1536 43.018009 89.857674 55.01767 848.064331 55.05423 911.150391 73.028023 1652.929565 73.064552 1869.750366 73.070618 149.025742 79.054932 341.572083 81.070923 69.551048 91.053986 892.220886 93.071106 268.623627 95.050407 67.805153 99.080368 68.691727 101.023178 11178.75293 101.031952 102.127281 105.069687 501.994965 107.04847 648.36615 119.048851 3652.914307 120.056252 410.993134 121.028648 75.093758 121.064667 990.574524 121.100975 972.573975 127.077728 157.26152 133.063492 810.458618 135.040573 75.231529 149.095688 609.296265 151.111755 612.310547 155.069778 1300.138306 167.105789 398.516418 173.081009 2041.22522 173.089096 64.451225 173.095291 38.200802 223.112152 44.571815 282.161987 99.230705 517.37146 2416.905518 519.547791 16.618965 END IONS BEGIN IONS TITLE=CCMSLIB00016265469 PEPMASS=523.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CDRI-97/78 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(c1ccc(OC(C)(C)COC(=O)CCC(=O)O)cc1)C1COC2(OO1)C1CC3CC(C1)CC2C3 INCHI=InChI=1S/C28H36O8/c1-17(24-15-33-28(36-35-24)21-11-18-10-19(13-21)14-22(28)12-18)20-4-6-23(7-5-20)34-27(2,3)16-32-26(31)9-8-25(29)30/h4-7,18-19,21-22,24H,1,8-16H2,2-3H3,(H,29,30) INCHIAUX=LKAAAECAYCDCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265469 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265469 SCANS=1537 121.101982 155.983017 195.062958 270.212463 243.098373 357.585632 343.114929 6164.614258 352.155609 77.928764 357.131378 459.699799 523.229553 404.787537 END IONS BEGIN IONS TITLE=CCMSLIB00016265470 PEPMASS=408.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Disobutamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C INCHI=InChI=1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28) INCHIAUX=YKFWMDHZMQLWBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265470 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265470 SCANS=1538 67.057434 647.079834 84.084518 205.439987 86.098488 2205.40332 96.082031 63.072487 97.089989 643.074463 98.098076 1269.409668 102.128227 209.648972 103.056 91.210983 110.097816 507.816284 112.106216 23.064363 112.112961 934.138184 114.128174 216.70961 115.05497 572.758667 125.015648 1919.273071 127.012314 299.535095 128.061996 905.630737 129.069519 2119.816162 137.016068 474.373016 139.031601 506.883453 141.02713 72.366005 141.069824 167.177872 143.085678 4127.552734 144.056061 147.784103 144.093338 6311.518066 144.10498 63.28883 151.031631 3577.324463 153.028885 310.817078 153.046783 118.4683 164.037704 130.831894 165.046631 1000.572266 168.079529 76.022842 169.087311 338.334503 178.043152 511.653015 179.025696 372.775452 179.062363 5837.061035 179.077225 119.355873 180.057922 280.045563 181.059631 954.767578 186.091705 235.367599 204.05719 242.175125 222.06749 13780.81543 224.06485 2425.697754 236.115402 18.863928 262.098602 65.627052 283.144226 63.890648 289.146454 75.267326 290.131592 493.282349 307.135498 36.632919 307.157349 16650.255859 309.154266 2995.438477 323.189423 920.847168 408.279419 317.080811 410.276978 32.777534 END IONS BEGIN IONS TITLE=CCMSLIB00016265471 PEPMASS=277.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MOLINDONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2 INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265471 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265471 SCANS=1539 56.053677 9847.583984 70.06797 9952.023438 70.077225 290.77478 72.083733 5004.558105 73.04998 119.534927 82.067696 98.306618 100.067986 102.046158 100.077148 123584.289062 101.073853 306.103851 101.181679 26.568308 END IONS BEGIN IONS TITLE=CCMSLIB00016265472 PEPMASS=372.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arotinolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1 INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20) INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265472 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265472 SCANS=1540 39.029987 207.372955 41.04525 579.227478 44.019211 429.619415 44.055248 109.356133 44.986973 215.499451 56.053707 25624.974609 56.062973 183.854507 56.271339 39.73127 57.074055 5407.257812 58.998909 609.922913 71.992889 116.107491 73.012962 462.700867 74.06266 30738.626953 74.070923 323.584259 75.059464 116.905777 75.519554 36.017914 76.955223 96.071663 85.01194 765.898499 90.038109 61.090664 91.96418 475.831146 94.995949 111.356133 97.012367 2015.567871 98.006371 92.591209 102.967957 1948.559692 104.962547 55.893593 106.032936 498.595215 122.004707 103.106407 123.014565 185.891418 124.022461 532.980164 128.982864 186.748093 130.124161 281.892151 136.02066 218.498367 138.968887 117.787186 139.975616 2813.241943 140.013733 85.979912 140.974533 123.273537 141.97023 267.748352 152.983994 142.627045 153.978409 545.186218 155.99292 486.581421 165.981339 89.518456 166.962784 118.5532 167.993408 380.635162 171.991058 82.213898 172.954758 225.389786 182.982925 131.837677 183.988815 126.622688 196.942429 100.517372 197.95018 675.213867 198.998169 133.252991 199.965302 4268.812988 201.015701 172.180237 209.96933 92.427795 209.987854 148.71553 210.999268 101.98317 212.001999 43.251904 225.945465 3330.863281 238.020416 257.014648 240.954361 162.83876 241.961227 177.102402 242.971786 12342.511719 244.33107 38.285561 254.970566 948.030518 255.994217 198.674881 268.986969 232.861023 280.985901 2082.67041 281.968567 150.218506 298.013458 10348.773438 298.026276 49.197067 298.047974 34.928337 298.983459 118.662865 298.998169 35398.050781 299.500397 25.275045 300.59317 46.571117 316.008545 71.643867 316.023956 5999.008789 317.008118 814.084595 END IONS BEGIN IONS TITLE=CCMSLIB00016265473 PEPMASS=478.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ritanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1 INCHI=InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3 INCHIAUX=JUQLTPCYUFPYKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265473 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265473 SCANS=1541 65.042435 189.08493 69.03743 96.904732 80.05098 173.728882 81.046532 282.640381 84.999352 65.971268 86.008446 144.364197 92.050873 326.343384 93.034714 52.166019 95.050911 76.495171 98.007515 47.541359 100.009842 157.508682 101.018196 315.340302 104.481873 41.312527 111.002724 153.126465 123.025726 39.931618 124.02356 139.925827 125.006844 72.074654 125.017273 15276.287109 125.031509 174.336639 125.527153 18.898746 125.883072 21.961149 126.015579 153.640625 126.033943 20.260216 126.056534 51.961803 126.758385 13.108031 126.97393 32.676975 126.996529 3193.177979 127.011803 225.009323 127.032585 187.366196 127.635674 13.47614 132.06929 164.782547 138.036942 176.412079 151.026413 56.197792 151.032242 392.693024 160.343506 20.611231 165.048218 2214.341064 165.060028 52.933407 192.989761 12.021064 193.042984 59853.746094 193.060242 317.022339 193.06694 18.995829 193.446762 70.413063 193.455673 61.515755 193.838364 20.311285 193.899338 11.950562 193.932526 24.699965 194.024338 26.402967 194.145721 16.020571 194.195084 13.060381 194.240982 22.987259 194.268265 11.013848 194.332504 26.678885 194.351791 11.441472 195.006119 10.630565 195.038727 1107.920288 195.077774 24.882935 195.937393 29.228931 199.604126 25.298643 200.79686 16.052898 286.140167 87.707245 478.175659 3026.563232 478.209686 36.807766 480.171082 29.516314 END IONS BEGIN IONS TITLE=CCMSLIB00016265474 PEPMASS=358.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=123016-21-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2 INCHI=InChI=1S/C23H19NO3/c1-15(23(25)26)17-6-7-19-13-21(11-9-18(19)12-17)27-14-20-10-8-16-4-2-3-5-22(16)24-20/h2-13,15H,14H2,1H3,(H,25,26) INCHIAUX=QWFAMXAVDCZEBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265474 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265474 SCANS=1542 49.982731 44.970875 89.038063 61.81694 90.048111 313.599426 102.047195 51.091297 115.054977 7066.188965 115.064308 168.35556 116.049957 1879.018677 116.07032 39.778282 128.050201 2217.543701 129.05719 194.250275 130.065567 51.173901 133.064957 48.459518 140.049484 1067.890503 142.055542 91.084778 142.065735 11583.391602 142.080276 67.531677 142.093384 51.947506 142.960968 21.995461 143.011505 41.959446 143.048279 154.198914 143.061798 34.942951 143.07309 74411.46875 143.087585 643.507568 143.418945 25.767151 143.426468 36.292763 143.453201 24.016994 143.748672 22.096682 143.762161 36.463142 143.906448 25.826258 143.920822 20.249111 143.984619 10.929576 144.125793 21.318792 144.143204 32.938156 144.151352 19.096283 144.172577 11.585215 144.180374 16.724663 144.242462 44.363369 144.274246 27.7307 144.290359 16.23818 144.697006 22.509811 146.058823 162.8116 153.06958 108.197662 160.076828 273.666626 171.0802 610.820618 229.085434 21.471706 267.105499 211.509155 268.111389 507.921722 283.09549 112.062508 283.102264 76.256218 284.107208 424.264252 285.113586 776.101929 285.138672 42.177608 294.127472 67.991379 312.138977 1587.045288 340.133423 145.841293 358.143677 3332.020264 END IONS BEGIN IONS TITLE=CCMSLIB00016265475 PEPMASS=398.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABEXINOSTAT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12 INCHI=InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25) INCHIAUX=MAUCONCHVWBMHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265475 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265475 SCANS=1543 44.055622 981.16394 44.062897 148.602661 51.026829 76.970306 65.041496 94.154854 70.031563 131.408997 72.049362 59.050896 77.040718 512.285095 79.024788 26.652746 79.056541 243.030441 80.050987 65.602921 81.035339 37.434635 82.030823 50.284615 89.042542 58.063187 90.036423 150.092636 91.004753 16.989775 91.048538 39.233212 91.055634 572.0401 92.050972 61.771011 93.037529 63.739563 95.0868 33.890068 102.04657 69.982307 103.055542 2754.571045 104.027458 114.667374 104.050735 260.993805 104.069649 45.605183 105.070358 304.401123 106.06604 125.413811 108.046783 68.518135 115.054497 490.997559 116.060898 61.35677 117.071831 275.038452 118.040253 89.886986 119.038025 49.901016 119.050629 182.59375 120.044769 83.540421 121.028999 1284.064575 121.064583 181.542068 127.050842 119.052216 129.070114 660.358826 130.040939 356.775696 131.049286 4065.677979 131.058777 98.007469 132.430023 12.662143 133.029526 128.046509 133.064178 66.430946 144.044205 699.057373 144.05632 273.505707 144.082443 126.453209 145.029617 204.54007 145.064896 1411.643921 148.03923 536.261108 152.071899 105.895096 156.045547 40.226135 157.051743 137.259964 157.06517 503.214691 157.080185 53.313091 158.035828 472.126984 159.03064 28.971842 159.044098 12338.041992 159.05307 236.423203 159.059113 156.310349 160.020752 32.440189 160.039459 989.064758 161.020569 39.882111 161.05162 35.926186 161.083359 114.748543 162.055725 388.699982 165.071121 106.473175 170.059799 140.713013 171.044083 128.667511 172.039383 3918.374268 172.056244 51.807102 172.075043 1093.853271 172.871033 29.06686 173.048141 173.395889 174.055573 439.384766 176.068863 33.547676 176.107101 131.718048 177.065033 33.355923 177.071304 51.472462 180.070206 24.494333 182.06041 60.069286 184.072388 92.215836 186.056808 57.346821 188.072937 124.112907 190.04805 91.232635 193.063583 60.214188 197.052292 69.678085 197.071213 98.272018 200.070587 14057.057617 200.082642 218.214676 201.068832 73.492088 201.091919 50.69453 202.63205 25.85042 203.037338 30.954865 205.063309 295.940247 215.081085 1997.631958 217.060715 310.145325 217.067886 65.13472 219.10202 33.534771 221.05957 105.441734 233.054337 163.807755 233.060669 250.212387 233.091858 7075.573242 233.111603 51.027584 245.128632 91.768005 248.06868 58.288212 249.046814 51.226097 249.053925 181.175278 267.1185 52.389305 277.048767 802.309387 292.060699 197.740417 292.097351 66.542305 320.092285 1745.91394 335.103149 1295.887695 353.110535 186.127457 353.115906 159.510727 380.159912 427.230743 396.162079 49.718906 398.171722 1341.89856 399.19754 33.922348 END IONS BEGIN IONS TITLE=CCMSLIB00016265476 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=111974-80-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CCc1ccc(C(N)=O)cc1)NCC(O)c1ccccc1 INCHI=InChI=1S/C20H26N2O2/c1-20(2,22-14-18(23)16-6-4-3-5-7-16)13-12-15-8-10-17(11-9-15)19(21)24/h3-11,18,22-23H,12-14H2,1-2H3,(H2,21,24) INCHIAUX=SYZWOOODCAMXPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265476 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265476 SCANS=1544 42.040211 435.967987 51.02795 101.448303 65.042526 250.189621 69.073364 175.755753 77.040581 1948.415894 79.05703 383.387817 80.051559 133.250107 91.055779 11884.179688 92.043152 49.761616 93.057541 109.488487 93.071121 2830.311279 93.079346 51.017162 94.065628 128.80452 102.048286 116.6036 103.05555 13863.279297 103.068489 86.882172 105.070724 2999.499023 106.06588 5597.251465 106.075478 229.88414 118.066368 301.94809 120.073532 150.094803 120.081268 40903.160156 120.093323 192.634186 120.79879 48.652367 120.81192 24.172457 121.093155 186.028458 121.329308 11.574718 121.426941 27.747175 130.078384 130.023026 131.049438 82.264549 134.059875 1532.109619 135.059097 59.111973 138.093048 84.471329 145.101593 132.890747 147.117371 127.942657 148.076324 115.841988 173.095734 549.836121 190.121948 735.885315 END IONS BEGIN IONS TITLE=CCMSLIB00016265477 PEPMASS=413.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZ20 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COCCN1c1nc(-c2c3cc[nH]c3ccc2)nc(C2(S(C)(=O)=O)CC2)c1 INCHI=InChI=1S/C21H24N4O3S/c1-14-13-28-11-10-25(14)19-12-18(21(7-8-21)29(2,26)27)23-20(24-19)16-4-3-5-17-15(16)6-9-22-17/h3-6,9,12,14,22H,7-8,10-11,13H2,1-2H3 INCHIAUX=SCGCBAAYLFTIJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265477 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265477 SCANS=1545 65.042252 61.352791 68.052193 110.522331 70.068916 89.040207 80.051559 190.122986 82.06826 61.778912 92.052032 33.951588 93.059425 118.993828 95.06295 37.265877 100.077469 1489.569824 106.06707 89.36853 107.074966 96.758987 108.070793 85.576332 108.082169 66.492867 119.060036 187.286377 120.082687 129.484451 130.067047 17.118265 133.076767 279.770905 143.060455 818.675293 147.093994 175.338593 151.085526 44.517124 161.106064 86.65979 162.115036 82.465553 168.06546 113.720314 176.985214 51.306198 177.100952 47.913048 220.086075 130.335251 224.106522 85.204079 234.102814 168.690506 235.110611 1295.188232 249.113205 29.610504 249.127869 82.07991 250.121841 245.980835 261.115784 73.442444 262.116943 19.967569 262.133606 552.753784 263.129211 1379.709717 263.140289 329.989502 265.121216 238.255463 275.129547 667.702087 276.15625 86.464546 277.145233 828.884155 277.15683 359.257477 278.144653 112.49202 289.145172 2027.075317 291.121094 112.691544 291.161499 111.661659 292.13092 114.544586 303.147247 38.178329 303.160706 1010.037781 305.141968 465.599823 319.155762 1099.912964 333.173767 999.562012 333.186523 57.294521 334.179443 6439.68457 335.150787 24.388535 335.186249 62.506775 355.121185 56.760902 413.14325 34.694679 413.164459 21121.474609 413.191437 77.926422 413.197662 31.742645 414.2117 22.435528 414.633728 17.289169 414.923431 20.339827 414.947205 34.073963 END IONS BEGIN IONS TITLE=CCMSLIB00016265479 PEPMASS=430.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mebeverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCCCOC(=O)c1cc(OC)c(OC)cc1)C(C)Cc1ccc(OC)cc1 INCHI=InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 INCHIAUX=VYVKHNNGDFVQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265479 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265479 SCANS=1547 39.029984 72.813423 41.045601 159.869568 55.058723 56.124588 58.070156 42.507629 72.083611 60.057438 77.040627 561.506042 79.056374 97.244896 81.072105 86.987 91.056007 5270.27832 91.067986 61.643959 91.740082 14.503717 92.071434 38.473282 93.071609 1066.974121 93.081238 25.8281 94.044319 64.296906 100.113411 1521.360962 106.042137 126.757629 107.049522 24.384907 108.057724 465.336517 109.065964 1324.291504 115.055115 305.452057 117.069916 542.356628 119.050385 130.270401 119.059731 114.461082 120.969345 49.723988 121.023666 40.025803 121.055244 65.888077 121.065292 54974.304688 121.079292 665.012268 121.230835 18.510376 121.383957 29.722919 121.390671 26.942728 121.632607 27.125128 121.673653 16.341692 121.697601 10.539519 121.831108 67.334106 121.867226 13.524028 122.036522 28.26409 122.098312 14.762599 122.214081 17.40387 123.077995 48.774658 131.084244 57.019951 131.422424 18.902765 134.072739 857.012207 134.088715 18.482965 137.058243 98.804077 148.991592 40.71566 149.096085 21799.253906 149.111099 85.62635 150.088516 19.955038 150.113419 73.269585 150.614853 26.711342 165.054489 1273.559326 165.818726 17.725357 168.040665 66.233681 237.113846 118.759422 308.185883 72.829521 430.245636 76.920418 430.258789 231.966171 431.259918 54.027748 432.268005 25.859936 END IONS BEGIN IONS TITLE=CCMSLIB00016265481 PEPMASS=416.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Salmeterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCCCc2ccccc2)c1 INCHI=InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 INCHIAUX=GIIZNNXWQWCKIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265481 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265481 SCANS=1549 39.029003 82.004524 53.04353 166.294434 55.023331 57.632805 55.058361 4049.751465 55.067802 12.323667 55.848972 24.931889 56.026199 77.58844 56.053783 237.538467 65.043915 238.492569 68.053444 98.589462 69.035858 81.785072 77.041092 413.090668 79.056786 307.829315 80.051559 153.393692 81.071922 417.425171 83.087746 636.354614 86.590744 15.595688 91.05574 27157.673828 91.061928 80.150879 91.068008 159.678772 91.073807 34.168781 91.663254 27.956474 91.847076 29.029037 92.051315 84.05677 92.319328 36.501755 93.07193 216.683136 95.049187 99.923561 95.08699 126.78508 96.082108 161.763062 97.066437 51.322449 98.098198 563.315552 103.055222 372.663788 105.070549 2553.391357 105.079185 81.484467 107.049652 166.590347 107.085892 179.541016 108.081314 17.887726 110.097687 243.049316 112.111092 162.635788 114.091232 65.617928 115.055 62.818085 116.063766 122.443115 117.059158 131.641968 117.070412 416.02356 119.049721 278.679382 120.081032 618.22113 121.065254 2518.485596 121.078957 40.184959 124.11293 86.765747 129.070801 344.016449 130.065659 749.651672 131.050369 172.311569 131.086502 1380.272949 133.052292 272.487274 133.064987 3601.224121 133.076614 121.27417 133.101425 470.890167 135.080658 1851.867432 136.075073 91.00399 143.086868 187.910477 144.055588 32.332485 144.080933 15.748899 145.06311 83.835762 145.101318 363.97879 146.061295 240.412979 146.070847 68.204865 147.068314 491.217468 147.07901 89.825623 148.060287 25.242256 148.075562 2414.725342 150.092285 832.610535 151.077377 90.034233 155.088013 49.842258 159.080475 125.952904 160.075668 559.746277 162.091812 733.282227 164.107346 423.308258 166.088303 87.416443 171.079147 118.610634 172.087219 31.365482 175.099518 109.127419 176.105911 62.031067 176.127823 21.007063 188.106491 47.928856 189.115173 64.537064 200.106659 18.463995 201.117035 178.536346 204.139816 151.155258 212.143677 24.10994 213.126648 150.026947 217.14566 356.664612 230.154297 3202.404297 231.083496 17.323011 232.169724 6399.586914 233.121063 18.551809 238.120911 59.44413 247.15535 20.706898 248.165726 3042.213379 252.135788 41.310707 264.145416 54.690693 279.158539 43.242161 312.195496 25.626186 362.248871 27.367167 368.260895 64.751259 380.259186 4721.424316 381.915222 15.577216 398.268402 1281.520386 END IONS BEGIN IONS TITLE=CCMSLIB00016265482 PEPMASS=472.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GI-129471 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO INCHI=InChI=1S/C25H33N3O4S/c1-17(2)14-20(21(24(30)28-32)16-33-19-12-8-5-9-13-19)23(29)27-22(25(31)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30) INCHIAUX=UBFGIEDUTRCMEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265482 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265482 SCANS=1550 44.984921 42.841084 53.046848 15.731249 55.05891 165.448242 58.033081 91.177788 67.057343 216.117142 68.016563 23.099796 69.073517 145.823563 81.073906 70.992012 83.051979 31.936668 91.056259 149.400772 93.071854 87.402786 93.07756 25.217794 95.086792 796.94281 97.102257 39.793663 103.056053 290.435333 105.070763 710.044067 110.097191 22.495586 117.070129 99.467865 119.048355 53.526535 120.081337 2225.813965 120.092934 64.235489 122.060097 13.304707 123.025795 440.974396 123.081245 203.422455 123.175583 13.979319 124.043411 23.236887 130.066345 23.033016 131.04985 33.832832 134.096146 814.391052 135.079895 12.399106 137.041946 15.993815 146.058273 92.125824 156.101517 44.294262 162.092102 251.999176 163.022873 16.620192 165.037186 31.624912 175.057693 38.438831 177.037903 62.790894 179.117813 76.823799 184.098969 55.74976 186.105179 30.699413 196.074966 37.700237 214.085083 83.728683 233.099731 75.267555 242.154633 80.8134 252.138123 26.187859 261.094788 415.570374 270.149231 1216.326904 270.160919 26.383299 271.563629 13.772668 294.118713 44.598713 329.187866 63.89851 380.167877 588.788513 381.104187 11.222507 END IONS BEGIN IONS TITLE=CCMSLIB00016265484 PEPMASS=479.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2,4,6-Cycloheptatrien-1-one, 7-[[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)- [CCS=234.651]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O INCHI=InChI=1S/C29H32F2N2O2/c1-20(2)23-4-5-24(29(34)27(18-23)35-3)19-32-14-16-33(17-15-32)28(21-6-10-25(30)11-7-21)22-8-12-26(31)13-9-22/h4-13,18,20,28H,14-17,19H2,1-3H3 INCHIAUX=NCMFCMJGJXMZJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265484 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265484 SCANS=1552 55.060188 64.445251 83.061958 22.258415 84.069893 1219.33728 84.0802 17.124329 85.078003 127.98304 91.055489 676.880249 91.062492 24.005526 93.070732 155.264069 95.051064 65.876114 99.08078 45.429203 103.054932 69.454346 105.071075 1329.55957 105.079742 20.95435 106.079147 98.341896 107.085846 68.245941 115.056274 78.665245 116.062416 150.816895 116.066673 18.168068 118.078453 147.036209 119.047112 58.82452 119.087135 25.844446 120.05648 87.834183 121.065002 499.700714 129.069809 43.288517 131.08548 1189.51062 133.067108 67.674004 133.101807 711.793152 135.080338 223.948395 137.0961 85.08403 141.069458 84.405487 148.089981 163.896774 149.05957 328.858063 158.071228 45.641247 159.080704 275.613251 161.096588 33.55204 163.11235 1089.441895 170.05191 73.11554 177.091156 21.357929 183.060059 4076.949707 183.073227 33.098621 183.083252 54.480667 188.042587 12.347044 191.107269 2267.399902 201.049896 482.075439 202.086899 15.04265 203.00621 24.889555 203.066498 27959.769531 203.081589 119.373543 203.184647 10.317841 203.884796 16.098284 203.912262 19.644766 204.086441 16.538355 204.376266 27.032259 204.665649 12.861512 204.691879 22.762938 204.893967 29.613228 232.119965 42.014698 232.135193 40.88567 233.128754 154.216339 261.160858 47.556782 275.174866 51.446049 447.22406 19.736534 459.243591 120.641937 480.253662 31.440693 END IONS BEGIN IONS TITLE=CCMSLIB00016265485 PEPMASS=315.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pergolide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3 INCHIAUX=YEHCICAEULNIGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265485 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265485 SCANS=1553 39.024921 21.844481 41.039295 311.560211 43.054111 290.636017 44.049763 196.827545 44.979614 37.352589 45.987621 95.895546 55.055084 291.346558 56.049679 493.551086 58.065506 600.59491 60.082531 62.887497 61.010933 2972.821045 70.06498 353.22229 72.080803 1880.907959 84.081017 45.83733 91.054825 145.627365 94.065239 132.057861 98.096977 823.61261 100.111824 709.948914 102.049889 52.878017 110.096123 63.108315 112.112808 949.172913 115.053864 233.788101 117.056206 12.225215 124.114548 250.852753 127.05452 206.404327 129.069611 462.65625 130.065308 1402.584473 141.069977 270.348206 142.063492 77.254715 143.085114 327.201965 152.061768 156.500839 153.069702 595.700806 154.046555 83.080223 154.065384 4477.226562 155.08519 193.643417 158.09903 187.341461 165.070221 444.829865 167.073029 2722.766357 167.086685 138.305222 168.070618 167.372559 168.088196 90.749748 169.090027 590.687927 172.119324 112.09771 179.086014 1229.021973 180.081284 2551.626465 180.086441 42.145187 181.102844 419.936249 182.095459 1336.520874 183.092331 194.270706 183.105392 285.901825 191.067322 81.050514 191.08609 177.467941 192.08165 758.476562 193.088837 2064.168213 194.098785 26.964037 196.111298 1497.134888 198.128067 579.163208 206.096222 147.106461 207.100906 304.887177 208.112228 10976.989258 208.132477 48.747639 209.108261 209.317505 209.268372 13.359395 210.12764 1568.588013 211.122879 127.84314 213.143036 47.931904 223.124344 72.577965 225.139282 508.407318 226.14743 128.031296 238.145889 120.151329 240.173187 36.989265 244.114197 142.341339 246.130402 253.99649 253.170746 52.184746 254.175735 63.689293 256.113861 341.717743 258.129333 503.580475 265.167908 185.146072 267.184113 1058.23999 268.181793 105.954636 272.132233 132.023361 272.139679 60.817425 286.162689 92.192307 313.171021 165.473129 315.179382 43.4142 315.189606 11000.980469 315.251678 21.523159 END IONS BEGIN IONS TITLE=CCMSLIB00016265486 PEPMASS=418.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cilazapril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28) INCHIAUX=HHHKFGXWKKUNCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265486 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265486 SCANS=1554 41.038639 102.918724 43.018482 125.667992 43.054123 58.095577 55.019329 107.289169 55.054699 89.083282 68.049789 341.175385 69.033577 112.344139 70.028587 127.827629 70.046227 68.146805 70.065178 10075.544922 70.070992 36.456284 70.076714 92.109467 70.638046 20.984322 70.875389 15.665738 71.048759 424.533264 71.061592 68.46714 73.028595 108.618141 81.033806 264.608582 82.064957 86.618599 83.049095 102.883461 83.073692 152.616226 84.081253 406.876343 85.07695 61.512249 95.084175 55.261082 96.043633 164.455399 96.047928 79.125771 96.080353 70.684555 97.076187 467.516052 98.061249 65.587799 99.045212 156.438858 99.060944 20.802155 100.077187 47.887638 110.095352 164.746307 112.074234 24.524357 114.054939 2686.469482 114.065697 125.36071 114.958382 12.213932 123.091919 298.552185 137.070679 224.397263 137.097046 47.290325 139.121506 41.727188 140.1064 382.577484 143.081619 509.064667 165.102432 178.657379 169.096466 264.190002 183.076721 260.919983 183.086945 23.408262 183.112503 425.341187 211.107498 22741.611328 211.124374 140.803314 211.769928 19.809267 211.907089 12.149477 212.068909 30.307329 217.164948 12.033405 END IONS BEGIN IONS TITLE=CCMSLIB00016265487 PEPMASS=349.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halocarban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1 INCHI=InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22) INCHIAUX=ZFSXZJXLKAJIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265487 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265487 SCANS=1555 65.038788 269.458923 75.022606 162.960495 92.0485 179.013138 93.057465 20198.119141 93.069168 481.80069 94.124748 19.10606 98.999207 699.798218 110.999802 729.478516 111.047646 256.181671 114.027817 182.692184 125.003609 127.697945 126.010567 4303.432617 128.006958 573.905029 128.026398 4975.416992 130.02298 296.205505 141.039536 170.001038 154.006104 900.237427 156.002792 166.846924 160.036377 154.742783 161.044708 7426.608398 176.007095 702.305786 193.998871 1024.786865 196.013901 4740.556152 197.152206 16.607027 201.987289 977.69928 203.984665 159.13327 221.991791 336.687592 308.996582 81.721825 329.004547 276.384216 338.124969 10.09998 349.012665 642.315613 END IONS BEGIN IONS TITLE=CCMSLIB00016265488 PEPMASS=475.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-101850 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C18H24FN4O8P/c1-12(24)20-9-14-10-23(18(26)31-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(25)11-30-32(27,28)29/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,24)(H2,27,28,29) INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265488 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265488 SCANS=1556 56.049541 880.553406 83.063217 173.053986 192.094437 101.0 212.118881 48.794373 236.119293 78.101616 248.118759 187.762787 290.15448 286.971863 334.145294 531.882935 335.152191 1435.22583 377.162964 645.78717 415.114105 395.291412 457.125671 390.774445 END IONS BEGIN IONS TITLE=CCMSLIB00016265489 PEPMASS=497.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-101850 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C18H24FN4O8P/c1-12(24)20-9-14-10-23(18(26)31-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(25)11-30-32(27,28)29/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,24)(H2,27,28,29) INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265489 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265489 SCANS=1557 160.962143 72.143196 359.149628 1185.133057 399.144592 102.01091 417.154541 1196.560303 418.15033 109.770454 421.106384 100.059875 479.111145 266.168274 497.12027 639.802124 END IONS BEGIN IONS TITLE=CCMSLIB00016265490 PEPMASS=398.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=233275-76-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1 INCHI=InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3 INCHIAUX=GOIFCXRIFSYPFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265490 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265490 SCANS=1558 37.621677 28.820795 38.011219 38.788437 39.023087 45.904663 41.039604 128.222656 42.034534 215.1474 43.018124 58.460052 43.029568 51.31551 50.016922 29.218769 51.023064 443.558655 52.018291 74.070908 53.038879 589.460449 54.034023 2444.712646 55.018192 48.085701 55.029114 28.530989 57.044628 154.318466 65.038925 129.628265 66.0345 129.838715 69.044617 1090.817139 73.961311 37.676327 77.038734 1169.553345 77.04319 97.767067 78.033714 3394.080566 78.043732 81.802986 79.01828 49.382416 79.054428 1975.344849 80.04966 2562.539062 81.034042 474.81604 84.055458 194.207748 91.054535 87.533417 92.049744 247.272324 92.06147 40.163147 93.045525 125.484802 94.064987 93.905533 95.04882 125.488602 96.040779 102.428642 96.055733 22654.177734 96.065849 172.666977 96.822365 30.406717 97.052849 300.914948 98.071716 755.133545 103.054451 48.895226 104.049339 136.027084 105.045547 85.94976 105.069962 29.599947 106.029251 565.511841 106.064552 238.709 107.036011 259.2034 107.049362 37.862103 108.024864 49.378658 108.057587 74.253532 108.079849 43.836823 109.051132 129.11734 109.065529 29.96664 110.041115 42.853695 110.071655 101.668571 111.066673 117.495132 114.065697 91.552414 119.060966 107.466713 120.042946 103.657013 120.055389 47.755135 120.063995 36.337261 120.080177 45.924835 121.062378 51.027317 124.050385 140.540527 128.029968 43.900471 131.045319 36.472443 131.058029 59.97982 134.060028 95.546738 134.070129 153.583984 136.049957 108.964027 139.062561 32.754627 140.030899 285.305176 145.062637 44.791603 148.076233 56.688656 148.087982 241.041748 155.039474 79.312424 159.042847 65.360382 160.072937 39.924892 165.112534 44.01543 173.07048 32.879173 173.083282 33.340321 175.097595 752.002258 182.051331 62.407902 186.105957 75.880013 189.112335 41.201065 195.058533 46.041656 200.073166 31.938129 203.093201 990.809265 204.099075 28.508194 206.052994 28.785625 232.068787 455.321625 232.075455 33.724682 247.079834 31.801561 257.062988 94.722801 258.045471 32.922623 258.082886 702.628235 260.063171 714.610168 260.073578 86.915871 260.094452 28.212137 266.084198 49.876965 273.058807 747.727173 273.082092 42.474689 274.067017 513.48053 274.093719 39.084396 275.040649 32.855587 275.074097 8083.63916 275.084656 71.551353 275.093231 43.219482 276.065125 79.10968 283.09613 49.196327 286.069672 39.458523 286.078369 210.671188 286.085327 68.337326 287.07431 280.526917 301.087799 457.409912 303.105499 3659.687744 303.118378 83.815132 304.099182 89.786705 328.123596 63.849854 340.11142 88.344582 342.128418 98.11647 350.106232 33.391453 350.116913 103.584625 370.122559 17800.142578 370.148438 49.482487 372.147644 34.024746 398.153381 4454.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016265491 PEPMASS=424.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1260907-17-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12 INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29) INCHIAUX=AAAQFGUYHFJNHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265491 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265491 SCANS=1559 75.02282 203.561234 84.044769 46.478592 84.080009 96.031853 110.999573 1095.51123 112.075462 190.59198 112.99791 202.267563 129.011169 79.324348 137.013763 80.520065 139.0047 473.799988 141.003769 49.543152 154.064819 74.526894 173.070892 175.547546 200.082565 226.96463 214.097565 189.93544 220.05777 76.649178 235.085037 47.410019 242.061829 64.609077 248.095383 59.923412 268.092712 75.946648 269.049164 376.702881 270.070221 116.476082 280.079315 87.715279 285.0784 1143.031494 295.072784 40.939255 301.119385 310.837006 301.128296 83.617508 308.073059 196.138412 308.083832 137.871964 310.074066 5999.638672 312.070221 723.341797 312.088959 180.435028 323.045258 59.565117 323.055054 206.162964 323.096649 1204.047974 325.084778 72.951286 334.066284 93.381241 336.090729 441.134186 337.085327 12376.607422 338.066193 63.940964 338.158264 17.761915 339.639984 14.283884 351.077271 119.501244 351.090424 1412.817261 351.102051 274.853241 353.104248 46.861267 353.117279 327.283508 355.11554 82.817741 365.117523 952.807312 378.113525 544.578247 378.139496 48.65675 379.096008 15626.851562 396.147827 106.893791 398.14856 128.413467 406.143433 498.987762 408.13858 50.832863 424.15332 578.378601 425.145569 52.485126 END IONS BEGIN IONS TITLE=CCMSLIB00016265492 PEPMASS=390.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(R)-Xanthoanthrafil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CNC(=O)c2c(NC(C)CO)ccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24) INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265492 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265492 SCANS=1560 37.913071 13.739266 43.018154 134.499039 77.038521 294.39679 79.05442 424.40979 89.038933 138.461761 90.046158 625.499023 91.054008 1277.440796 91.061386 23.824917 105.033424 84.107002 106.041374 899.90033 107.049194 4163.819336 107.061028 130.051498 108.06469 44.344059 118.041061 316.015289 130.065308 331.938324 135.043686 891.600403 136.043961 47.99342 151.075653 24097.527344 151.088623 183.630707 151.964218 12.741953 152.46637 15.903317 153.85022 26.51993 158.061371 94.941734 163.051163 22.363602 177.067703 47.107506 205.061615 253.560272 END IONS BEGIN IONS TITLE=CCMSLIB00016265494 PEPMASS=385.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=176797-26-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1 INCHI=InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2 INCHIAUX=NXSXRIHXEQSYEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265494 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265494 SCANS=1562 44.048515 33.309994 56.050095 49.41082 79.054436 65.874352 81.070129 561.233521 91.053963 136.096909 91.059883 68.222565 95.089127 30.709875 115.05378 533.112549 117.069885 2375.245605 117.078545 51.169941 124.111961 10489.742188 124.11898 120.170609 124.126091 28.32556 124.139343 12.268129 127.054413 1886.708374 145.064713 4038.793457 145.07431 51.891628 145.092712 67.088882 146.065216 13.342912 155.060242 471.456512 268.169434 785.606262 END IONS BEGIN IONS TITLE=CCMSLIB00016265495 PEPMASS=412.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CRA-0450 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(N2CC=C(C(N)=O)CC2)c2cccc(-c3c(Cl)cc(Cl)cc3)c2n1 INCHI=InChI=1S/C22H19Cl2N3O/c1-13-11-20(27-9-7-14(8-10-27)22(25)28)18-4-2-3-17(21(18)26-13)16-6-5-15(23)12-19(16)24/h2-7,11-12H,8-10H2,1H3,(H2,25,28) INCHIAUX=GMUZQONFKJHOEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265495 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265495 SCANS=1563 110.062271 71.404251 142.064087 68.674751 143.072647 355.583588 169.075729 548.465881 170.08345 3169.276123 170.111526 41.236958 243.087189 68.832993 244.10112 160.185379 279.067932 545.216064 288.038055 98.654282 303.046906 109.073746 314.036926 156.136292 315.013245 61.23407 315.031433 161.964676 315.045319 32442.015625 315.066925 269.867065 316.032257 176.909149 316.083344 49.236279 316.494629 12.788979 316.634491 16.367601 317.042511 7806.158691 317.057983 139.352814 317.07843 66.636276 353.059082 331.138123 353.066895 33.965225 367.075836 222.736954 386.058838 49.892117 412.098114 8230.188477 412.118134 69.146103 413.74942 11.727716 414.122498 74.478889 END IONS BEGIN IONS TITLE=CCMSLIB00016265496 PEPMASS=389.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trimethobenzamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24) INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265496 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265496 SCANS=1564 21.079109 93.387611 42.034306 730.772827 42.041256 28.358755 44.049618 2222.520264 44.05764 102.585175 56.049789 571.159912 57.057438 1034.061768 70.065353 2248.30835 72.067551 76.443428 72.080879 55374.859375 72.090675 774.692383 72.326408 102.607986 72.661217 33.880512 72.716461 32.414112 72.783974 13.541632 72.95755 14.375823 72.97184 30.829468 73.067177 27.611002 73.076782 177.747528 74.622208 52.287849 79.054489 156.465042 81.033722 103.695854 91.053642 38.9081 96.055847 82.852966 105.070114 156.285004 109.064377 95.578506 121.066048 108.915421 122.036674 109.801582 124.052254 286.734467 133.065292 479.337952 152.047195 177.835663 154.061813 118.537148 166.122696 1138.659302 167.057922 21.947863 167.070312 214.331696 195.064926 2663.466309 END IONS BEGIN IONS TITLE=CCMSLIB00016265497 PEPMASS=383.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RITOLUKAST [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(Nc1cc(OCc2nc3ccccc3cc2)ccc1)C(F)(F)F INCHI=InChI=1S/C17H13F3N2O3S/c18-17(19,20)26(23,24)22-13-5-3-6-15(10-13)25-11-14-9-8-12-4-1-2-7-16(12)21-14/h1-10,22H,11H2 INCHIAUX=GOHUJGMYCZDYDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265497 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265497 SCANS=1565 30.197823 109.0 34.624851 55.0 44.500072 86.0 57.550041 140.0 72.044884 104.0 74.794151 99.0 75.021156 79.0 80.04895 127.0 82.914055 104.0 88.369667 78.0 89.038277 118.0 89.700485 167.0 90.044426 96.0 91.056236 99.0 92.241058 125.0 95.051247 109.0 95.351608 73.0 96.039925 86.0 100.074059 74.0 105.055466 87.0 105.060295 144.0 106.064415 222.0 106.076942 96.0 108.041641 115.0 110.676071 133.0 115.054245 11109.171875 115.48584 46.0 115.637794 104.0 115.965675 52.0 116.048958 1951.622925 116.066956 247.289474 117.6325 63.0 118.408836 99.0 122.061241 436.0 123.06472 115.0 126.18029 108.0 128.003998 62.0 128.04924 1561.280762 129.05658 1875.332642 130.064499 511.807648 130.733551 110.0 137.648407 98.0 140.049728 2565.210693 140.080322 75.0 141.044861 48.0 141.939728 70.0 141.992126 60.0 142.050156 92.0 142.065109 46557.492188 142.080109 197.0 142.694809 108.0 142.818665 46.0 142.993408 119.0 143.056625 125.0 143.063599 252.0 143.072433 123375.0 143.087021 1783.0 143.099655 48.0 143.301453 76.0 143.418488 55.075516 143.4272 66.924484 143.478241 49.0 143.693039 108.0 143.944122 49.0 144.044937 139.0 144.052597 54.0 144.083771 135.0 144.163834 54.0 144.401535 66.0 144.461945 79.0 145.083664 169.0 146.061722 121.0 151.747528 60.0 156.082718 60.0 157.073334 108.0 158.055115 187.0 158.061035 359.0 159.662506 70.0 160.075653 1260.801025 180.080399 90.0 182.096695 95.0 200.434784 121.0 204.083008 206.285721 206.093094 99.0 207.089722 171.0 210.091904 100.0 219.0896 60.0 220.100662 128.0 221.107178 602.0 222.110474 104.0 231.089432 60.0 231.10376 135.0 232.114838 88.0 233.084946 178.0 233.092133 130.0 233.106384 914.597168 233.115662 250.402847 234.090485 77.0 235.087097 1472.432983 249.102112 4590.081055 249.630753 144.0 250.085068 67.0 250.110657 10665.552734 250.125137 53.0 252.053574 60.0 299.100403 58.0 383.067627 5331.623047 383.081635 151.317596 385.040405 52.0 1261.833618 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265498 PEPMASS=349.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bmy-14802 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2 INCHIAUX=ZXUYYZPJUGQHLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265498 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265498 SCANS=1566 42.03532 180.569168 43.056614 172.681091 44.050472 170.26442 53.03994 902.686157 56.050632 248.616119 68.050026 740.802795 70.065758 787.126038 71.050522 104.147789 77.038734 363.261993 78.034401 978.832581 80.050087 112.211502 82.06546 1122.359497 83.029388 455.620911 86.039749 239.920685 87.036728 113.091698 91.053169 110.474365 96.043579 69.51902 96.081299 123.298264 97.020111 3241.887695 97.044914 721.776184 98.015953 112.967628 98.039635 1101.937988 98.084381 80.974243 101.037834 344.858276 101.058861 50.845242 103.054054 686.085876 106.043625 56.282108 107.617348 43.394295 109.045128 83656.664062 109.057594 1580.508057 109.348511 151.853088 109.355232 69.837654 109.395691 21.460314 109.664253 18.123114 109.944031 22.275467 113.051331 874.663452 114.046494 1579.173706 115.029739 606.181702 117.043839 107.030342 121.044922 3298.749756 121.056221 130.918549 123.060143 1409.117554 124.030449 2266.884277 124.048378 62.496967 126.045753 886.759399 127.054565 1145.804932 129.069931 8820.242188 133.044662 1665.040039 134.052628 8131.461426 134.069077 32.459263 137.051147 317.708374 138.046906 1155.147461 140.061874 16121.788086 140.07077 306.805573 140.694901 18.176855 146.053345 291.439178 147.060425 5564.122559 147.074722 49.046223 149.051147 170.444427 149.076233 56138.332031 149.932526 17.502605 150.03833 109.423111 150.046448 114.534019 150.054581 39.683918 150.218903 40.315655 150.371323 10.502831 150.931992 18.08165 151.053802 1093.850098 152.06868 39.270733 154.077713 215.738785 155.059067 315.231781 163.090378 80.283485 164.062088 718.199585 164.087463 169.710724 165.070465 215.266571 166.077316 8978.118164 166.087921 140.231964 167.073914 845.534241 168.09259 2210.033691 179.073059 344.216614 180.080841 5939.149902 190.103104 124.090965 192.118546 3246.157227 195.104141 3896.60083 218.133926 154.222824 221.121002 165.612518 288.131592 477.425598 331.173676 16819.166016 332.488647 10.721375 349.185059 278.29541 END IONS BEGIN IONS TITLE=CCMSLIB00016265499 PEPMASS=514.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avoralstat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37) INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265499 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265499 SCANS=1567 119.060448 473.220337 136.08638 289.206238 238.085175 110.196335 354.121796 740.630371 411.159576 85.541878 END IONS BEGIN IONS TITLE=CCMSLIB00016265500 PEPMASS=417.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Duvelisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28) INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265500 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265500 SCANS=1568 119.035133 48.780109 136.062347 828.072998 267.045044 326.690643 267.053436 45.408073 269.041107 53.306042 282.068848 632.609436 282.085175 49.118568 END IONS BEGIN IONS TITLE=CCMSLIB00016265501 PEPMASS=282.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALVERINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCCc1ccccc1)CCCc1ccccc1 INCHI=InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3 INCHIAUX=ZPFXAOWNKLFJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265501 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265501 SCANS=1569 65.038437 83.498192 91.054184 2327.112305 119.087814 59.328098 149.097275 50.666965 282.213806 56.254589 282.2211 538.560791 END IONS BEGIN IONS TITLE=CCMSLIB00016265502 PEPMASS=478.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALMITRINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265502 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265502 SCANS=1570 179.102966 164.237091 183.060577 373.371124 203.066055 1444.791138 207.135284 81.718033 220.144669 119.592064 234.147781 203.221695 274.169861 43.689663 478.250916 208.700562 END IONS BEGIN IONS TITLE=CCMSLIB00016265503 PEPMASS=288.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulmazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1 INCHI=InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17) INCHIAUX=XMFCOYRWYYXZMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265503 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265503 SCANS=1571 93.042671 633.681519 181.06546 240.988358 182.07103 4122.790039 198.065308 275.831665 206.068893 62.593258 210.066666 2399.697754 214.044434 94.406738 224.081085 94.349747 225.089447 9277.367188 230.03891 1183.258301 258.034271 752.281006 273.056702 23190.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016265504 PEPMASS=467.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLOBETASOL PROPIONATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3 INCHIAUX=CBGUOGMQLZIXBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265504 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265504 SCANS=1572 48.983932 199.595505 57.033218 729.656433 67.053818 483.684357 81.069702 341.95639 93.010513 477.565186 93.070648 1590.479614 105.072304 778.743652 107.085579 1255.838867 109.100441 629.141296 119.086205 1202.523315 121.064743 4034.570068 121.101242 1075.036499 131.085632 740.72113 133.065857 78.04052 144.092026 282.544067 147.080017 4876.0 155.083694 216.46611 159.080383 2102.814941 161.0952 927.006409 171.079285 2067.559326 173.054031 168.067062 185.095657 1264.434448 187.074921 1136.960083 278.15509 43.900238 278.165771 2671.170166 291.172333 265.091248 337.14444 117.854271 355.146606 518.783447 END IONS BEGIN IONS TITLE=CCMSLIB00016265505 PEPMASS=357.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rolofylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)[nH]2)n(CCC)c1=O INCHI=InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22) INCHIAUX=PJBFVWGQFLYWCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265505 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265505 SCANS=1573 41.039104 341.019592 43.042004 82.573921 43.054287 184.969025 55.029259 186.179413 55.054352 153.651047 56.049122 175.362976 58.065128 2258.004395 67.043388 75.536003 67.054314 468.702698 68.049591 336.971924 69.045883 68.346138 69.06823 91.657005 70.064934 193.614883 77.038704 475.329071 79.054161 2691.865723 80.049713 1106.306641 80.055374 64.087044 81.07 509.973663 82.052635 198.86235 82.065079 73.50724 83.059479 156.086197 84.042603 65.39122 91.05452 521.79126 93.069984 2243.400146 95.060539 155.012848 95.085419 172.586914 97.038834 228.117401 97.075912 779.100891 105.046982 83.78981 105.069611 376.424072 106.064468 166.711273 107.060539 808.294983 107.085632 440.26236 110.034157 252.334991 118.064339 166.545166 119.084915 201.963486 120.056122 210.875977 121.041321 96.723907 121.065674 85.275635 121.101105 1599.030884 122.034187 128.174088 122.070778 68.495941 123.055206 79.648407 125.070778 398.652405 131.085022 382.708923 133.101013 353.302643 134.071854 159.647461 135.053574 245.164719 135.058823 97.097054 136.01326 87.276344 136.050842 289.670013 143.058792 148.069672 147.090652 138.598602 148.049454 228.092621 148.11174 3410.45459 150.06691 732.030823 152.084106 229.37793 153.040726 222.272827 158.095749 113.738853 160.111069 291.438873 161.096573 185.630447 162.0672 165.154282 163.073639 64.459198 163.0858 63.457355 163.109375 94.421936 164.119232 143.811096 168.076141 80.81205 170.092987 53.310883 173.07048 71.761253 174.10202 148.939682 185.108017 71.903664 202.132034 195.895782 213.1008 56.003384 215.115753 346.559174 230.128265 9884.755859 237.134384 129.208832 244.18158 595.799622 244.188522 58.20089 245.185226 51.326969 254.163193 592.938904 255.149109 1042.516235 255.169022 146.182983 256.107269 2418.458984 272.163818 98.376259 272.175934 14812.852539 272.200226 62.553616 273.134735 8135.94043 273.159637 84.217659 273.167389 86.823029 274.117126 378.03067 315.156403 65.70797 315.181702 34886.34375 315.19574 132.11203 315.205597 181.516708 316.198029 211.120911 357.079834 90.456001 357.104126 136.219376 357.131653 86.140358 357.149628 86.866554 357.167572 101.711266 357.186676 88.668228 357.194366 163.167175 357.200409 151.853012 357.22879 141763.21875 357.251312 5632.223633 357.776001 122.81443 357.788879 320.646667 358.47348 59.409317 358.512238 71.363129 358.602081 70.305374 358.728668 54.089489 359.273346 79.123184 END IONS BEGIN IONS TITLE=CCMSLIB00016265506 PEPMASS=628.792 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metrizoic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I INCHI=InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265506 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265506 SCANS=1574 160.038849 66.872704 160.061646 69.002945 161.070648 122.513641 162.054306 301.754089 206.066589 157.155014 233.056976 105.554871 247.071304 3948.761963 247.086624 50.433262 313.953583 23.941946 327.966675 41.36356 328.976196 269.60199 331.964752 411.030212 356.974609 47.682377 372.968262 423.34198 374.984192 7447.339355 413.872345 47.85791 455.888306 110.787872 459.87915 39.335163 482.874023 29.888298 500.881744 1040.45813 610.788391 58.780323 628.792908 1245.810303 END IONS BEGIN IONS TITLE=CCMSLIB00016265507 PEPMASS=421.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CRA-026440 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOc1cc2c(cc1)[nH]c(C(=O)NCC#Cc1ccc(C(=O)NO)cc1)c2 INCHI=InChI=1S/C23H24N4O4/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28) INCHIAUX=OHUCIUMMEAYVKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265507 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265507 SCANS=1575 42.03405 590.414246 44.049923 1581.513062 56.049316 409.330994 70.065163 1585.446289 70.074181 75.837273 72.080864 19919.974609 73.078346 137.435501 73.146767 36.163261 114.04631 82.551849 117.058174 92.149414 130.066284 134.620193 142.040665 74.686859 156.04451 97.698128 158.024933 130.745682 160.073563 97.974907 186.054489 485.797058 231.113373 183.440262 421.185394 325.673004 END IONS BEGIN IONS TITLE=CCMSLIB00016265509 PEPMASS=463.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD2014 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cccc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3cc2)c1 INCHI=InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32) INCHIAUX=JUSFANSTBFGBAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265509 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265509 SCANS=1577 42.033596 206.428223 44.049866 210.871475 58.029041 587.96582 67.053978 40.393257 70.065491 229.420593 84.080811 113.815659 86.060112 385.717499 100.075729 206.003906 102.089867 140.116592 128.04834 99.689903 206.070602 34.129341 278.117493 102.776154 289.066162 60.92519 295.125183 92.524338 305.126923 72.373825 306.136261 285.799377 308.137695 64.945114 319.127594 124.456192 320.154388 130.518661 321.144531 79.756683 321.157593 140.644531 347.154205 129.250549 347.164154 379.775055 363.157379 264.174103 364.176788 1113.744751 364.191406 25.342224 404.201599 76.118347 405.204529 2209.993652 419.223602 100.316231 420.21936 73.524796 421.198669 940.302368 463.22229 71.27726 463.245728 78321.4375 463.271759 1569.790405 463.693298 40.950668 463.871033 29.480541 463.982605 32.442856 464.429596 32.784073 464.50531 23.645433 464.820282 24.76404 465.265594 60.136902 465.310394 42.765602 465.671875 62.863003 465.787811 60.750542 465.970581 14.113851 END IONS BEGIN IONS TITLE=CCMSLIB00016265510 PEPMASS=452.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rigosertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24) INCHIAUX=OWBFCJROIKNMGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265510 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265510 SCANS=1578 77.0392 74.482079 91.054436 163.860321 93.069908 120.251724 106.04129 155.324295 106.064163 295.017914 108.058372 93.518127 130.066299 82.600876 133.053116 459.961029 134.059174 1835.546021 135.067688 2455.906738 135.078278 130.057785 148.075302 3946.70752 174.091568 301.362946 179.055695 276.781403 194.081009 8280.931641 194.094437 99.250145 END IONS BEGIN IONS TITLE=CCMSLIB00016265511 PEPMASS=474.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rigosertib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24) INCHIAUX=OWBFCJROIKNMGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265511 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265511 SCANS=1579 134.059418 74.958885 136.075775 40.710526 140.046814 75.743935 148.074112 240.549194 194.078735 375.181915 194.086761 51.200184 216.063431 279.025482 281.04657 43.813484 416.107239 52.405781 END IONS BEGIN IONS TITLE=CCMSLIB00016265512 PEPMASS=235.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ispronicline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(C)CC=Cc1cc(OC(C)C)cnc1 INCHI=InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3 INCHIAUX=RPCVIAXDAUMJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265512 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265512 SCANS=1580 39.015221 101.316582 53.034737 843.004395 58.059742 130.007523 67.038246 96.559799 80.047432 788.710938 96.043808 111.223953 105.032547 577.996521 107.087845 158.903519 108.043381 3573.253906 117.056786 1670.201904 132.081787 535.305359 133.05191 11734.538086 135.071838 27.857117 136.075195 872.990234 146.060028 15019.419922 162.091599 8324.705078 END IONS BEGIN IONS TITLE=CCMSLIB00016265513 PEPMASS=472.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160738 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NP(=O)(O)OCC(O)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H30N3O8P/c1-12(2)7-17(23-32(29,30)31-11-14(25)10-24)19(26)22-18(20(27)28)8-13-9-21-16-6-4-3-5-15(13)16/h3-6,9,12,14,17-18,21,24-25H,7-8,10-11H2,1-2H3,(H,22,26)(H,27,28)(H2,23,29,30) INCHIAUX=NVKKRUMKAMQREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265513 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265513 SCANS=1581 86.094803 2090.265137 109.998184 268.305908 113.106331 90.768875 130.064499 249.96463 132.078857 228.053055 146.062698 107.454109 159.092087 1311.233765 188.070633 992.795105 205.097733 419.464386 237.136871 82.467018 272.175934 194.660126 END IONS BEGIN IONS TITLE=CCMSLIB00016265514 PEPMASS=483.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alectinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1 INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265514 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265514 SCANS=1582 42.027611 52.587448 53.033775 137.098663 55.049778 2163.426514 55.057167 23.09288 70.062553 128.79303 88.074333 208.646317 188.146255 94.174507 209.070145 376.086456 212.109711 14.306957 311.108917 40.633705 324.12677 47.240719 325.11969 47.484627 326.128479 132.665848 326.136658 44.627026 327.130615 106.472229 327.138275 298.051208 337.118927 80.492043 339.133331 47.181881 339.140381 203.730118 340.145325 180.361023 341.150848 226.869812 342.159393 1189.18396 343.171814 175.576691 352.143829 259.980713 353.150299 289.696167 354.160126 615.9646 366.164856 41.875847 367.173798 40.853924 368.176514 1012.293335 368.194611 35.217888 380.174347 76.317108 381.183258 6476.591309 381.224335 32.503384 396.085388 37.019077 396.095825 24.228754 396.180573 40.962032 396.207153 43756.691406 396.230835 481.693207 397.421906 16.26745 397.455658 13.060097 397.884766 12.629632 398.121826 24.709623 398.270203 44.124969 398.393372 13.245388 398.483368 24.517677 483.273376 308.905884 END IONS BEGIN IONS TITLE=CCMSLIB00016265515 PEPMASS=318.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cgp-28237 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(Oc2ccccc2)cc2C(=O)CCc2c1 INCHI=InChI=1S/C16H15NO4S/c1-22(19,20)17-14-9-11-7-8-15(18)13(11)10-16(14)21-12-5-3-2-4-6-12/h2-6,9-10,17H,7-8H2,1H3 INCHIAUX=BVWQEBWCUCGHHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265515 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265515 SCANS=1583 78.043999 63.67717 80.059174 103.680054 91.053619 149.497055 93.055672 90.445969 168.080383 139.427414 180.081436 106.134048 194.099655 56.153389 196.075546 806.196411 210.059006 56.51852 211.098984 318.356873 222.089493 207.590591 238.08606 2223.878906 318.078278 881.45166 END IONS BEGIN IONS TITLE=CCMSLIB00016265516 PEPMASS=286.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flunoxaprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2 INCHI=InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20) INCHIAUX=ARPYQKTVRGFPIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265516 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265516 SCANS=1584 51.01857 37.516994 55.013737 48.199955 63.018894 50.794006 64.027367 70.520988 65.035408 369.832733 75.01947 36.579273 77.035759 326.388062 78.044228 66.691582 79.017586 40.655491 81.031464 102.484528 81.066475 44.803623 84.899422 15.16022 91.052498 2510.156982 91.061569 16.776396 93.069725 27.297251 94.039871 158.498016 95.028862 44.295738 97.062752 28.573606 103.052429 27.771229 105.032272 327.427887 106.040024 648.348755 109.027382 105.608559 109.036949 29.431162 116.049614 24.186348 119.048454 993.423157 120.056511 333.049164 121.027534 75.055855 121.067879 26.217993 121.098572 26.15889 122.039017 415.110168 123.023529 437.659515 133.028061 160.49205 149.024078 33.498741 150.030792 91.182365 165.070633 39.439896 185.063339 92.633812 213.05867 656.457764 214.105103 20.268568 227.073563 77.272934 240.081985 3691.133057 240.120499 26.961454 242.104248 13.869162 254.061035 316.857941 268.079132 88.509239 271.063293 1297.57312 271.072205 46.942162 273.054291 14.847721 273.132904 12.380198 286.075317 43.875484 286.087341 10603.064453 286.106995 127.218384 286.118835 24.026983 287.140411 20.00794 END IONS BEGIN IONS TITLE=CCMSLIB00016265517 PEPMASS=529.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IPI-549 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39) INCHIAUX=XUMALORDVCFWKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265517 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265517 SCANS=1585 77.035751 62.223007 106.040001 70.370125 109.038246 96.404915 109.046837 55.970242 161.045609 3140.86792 161.056992 143.858673 165.068619 35.636528 179.056 294.454315 276.112762 263.303162 326.12851 2430.266113 326.144897 55.94524 337.120392 1900.361572 337.135498 35.22789 338.11496 47.643948 343.165283 72.56945 350.130646 28.404827 351.133728 133.400513 352.144592 996.436951 352.512238 12.441939 353.130402 22.930672 353.138824 337.950958 353.158325 42.781319 354.139709 55.979919 367.157715 54.775707 369.17038 517.958008 395.150024 280.309723 437.147217 31.86829 488.184998 13.782056 528.467224 31.407904 529.208923 6125.772949 530.648987 16.942293 531.201721 101.0756 END IONS BEGIN IONS TITLE=CCMSLIB00016265518 PEPMASS=317.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etanterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(N)cc(CO)c1 INCHI=InChI=1S/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3 INCHIAUX=BMMHZTIQZODVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265518 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265518 SCANS=1586 24.323229 11.0 59.763203 11.0 69.066147 90.0 77.036385 179.0 77.739708 37.0 79.052559 93.0 91.052177 95.0 107.047981 5236.0 107.055786 46.0 107.83889 13.0 107.868248 11.0 108.144112 26.0 108.417053 40.0 108.479202 12.0 119.043671 103.0 130.063004 87.0 132.067429 561.0 135.080978 883.122437 135.894653 23.0 147.081223 103.0 148.096313 136.0 164.107498 122.0 220.609238 11.0 447.656555 11.0 639.160156 11.0 832.335205 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265519 PEPMASS=339.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Moxnidazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c([N+](=O)[O-])cnc1C=NN1CC(CN2CCOCC2)OC1=O INCHI=InChI=1S/C13H18N6O5/c1-16-11(14-7-12(16)19(21)22)6-15-18-9-10(24-13(18)20)8-17-2-4-23-5-3-17/h6-7,10H,2-5,8-9H2,1H3 INCHIAUX=RILWUTQZRXWBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265519 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265519 SCANS=1587 39.017063 101.965813 42.027657 451.33667 44.007244 376.964905 53.021446 1473.353638 55.036697 163.885437 55.050266 198.189728 56.045952 1730.689331 58.061176 204.570068 67.039337 379.387146 68.034294 501.405029 70.062393 1403.467285 71.021446 185.638443 72.077713 852.044373 80.034828 6968.84082 80.049873 132.691422 82.05101 880.264893 83.071686 375.497406 86.058342 1481.426636 94.038498 891.401611 94.051361 955.049805 94.062881 234.78241 97.025742 332.383759 97.074547 249.014496 98.058365 513.051147 98.095421 134.277786 100.074409 10310.660156 100.084641 173.394836 107.046738 1563.305054 107.060501 366.188812 109.062622 350.197571 110.034203 1455.90918 110.046494 195.782883 111.090759 266.747803 112.07486 425.01358 113.086967 123.452118 114.090561 452.394073 120.054649 93.794884 123.043701 120.650444 124.037628 1097.369995 125.070389 1063.203369 126.078308 2375.675781 126.091667 710.915039 128.095352 306.706818 128.105957 712.89325 130.0867 108.631653 133.073883 83.464119 134.069885 99.102562 135.080353 340.059784 137.045761 2686.962891 140.045715 564.130615 144.101379 848.077515 153.040848 1236.203125 153.060852 44.125652 154.059662 362.774292 155.056503 723.005005 181.074844 651.926453 182.067841 3647.359375 239.115906 479.33194 295.149078 314.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016265520 PEPMASS=355.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doreptide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1 INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23) INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265520 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265520 SCANS=1588 268.106445 54.016251 337.16629 166.550583 355.173706 753.763489 END IONS BEGIN IONS TITLE=CCMSLIB00016265521 PEPMASS=333.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doreptide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1 INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23) INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265521 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265521 SCANS=1589 38.817333 73.186958 43.048023 296.885162 56.008728 539.028687 56.044994 1273.055176 68.045341 232.730026 70.046783 208.166031 70.062248 88767.664062 70.072411 1522.247559 70.306221 71.055862 73.036797 551.532166 91.052528 1879.578857 91.059669 119.94725 101.033394 1549.593262 115.05323 3143.1604 115.084534 320.448456 117.069206 23418.710938 117.078445 344.347839 118.065277 250.962219 118.081429 89.971291 134.096024 66314.164062 134.109955 261.411194 135.044601 43.242825 135.081009 126.755623 135.123688 44.054306 135.611649 11.621411 136.22258 30.271532 145.06459 5365.812012 146.041763 15.594258 146.096512 613.12262 162.09227 345.868896 174.091949 1183.629883 191.118423 542.739868 202.086609 3716.063965 218.128326 256.837067 219.113373 90.755623 231.148148 2715.529297 231.15921 100.27153 236.13681 166.817703 237.140076 68.813042 END IONS BEGIN IONS TITLE=CCMSLIB00016265522 PEPMASS=324.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abrocitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCS(=O)(=O)NC1CC(N(C)c2c3cc[nH]c3ncn2)C1 INCHI=InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17) INCHIAUX=IUEWXNHSKRWHDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265522 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265522 SCANS=1590 39.015976 129.038696 41.032894 649.573547 42.027615 232.026917 43.048164 2188.997314 53.034004 186.358887 56.045586 218.58902 57.040623 535.69043 64.015434 123.902885 66.030991 146.333572 67.026184 234.608734 68.046677 782.487061 70.062111 9619.739258 70.070358 120.246323 80.046921 314.420837 81.043144 538.849487 84.078636 98.372276 92.036308 672.824158 93.043289 1824.8396 105.043961 623.771301 107.047592 963.278259 107.05909 1198.888184 107.071213 68.728371 112.111076 236.915543 117.043953 543.145386 117.049515 93.431717 119.046844 5417.753906 120.04483 88.443352 121.063026 1147.202637 132.056198 1620.064941 134.05867 735.178894 134.071213 12433.112305 134.083099 160.868439 146.071564 156.711456 147.06665 1845.028809 149.082138 17013.439453 149.090622 191.34343 149.097626 139.734695 149.958038 18.870512 150.056137 95.064743 150.065765 100.41098 159.066025 450.598877 159.074448 77.427162 160.087936 579.679077 162.090363 338.037964 170.07077 675.75293 173.080933 896.707275 173.094131 65.123161 175.097885 7303.358398 176.074356 1318.574219 176.092957 113.135818 186.088547 176.139084 189.113586 460.522552 201.114777 1813.306396 217.134338 126.080933 218.141098 151.993668 324.148621 7545.685059 END IONS BEGIN IONS TITLE=CCMSLIB00016265523 PEPMASS=470.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0812 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3 INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265523 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265523 SCANS=1591 39.016956 66.117126 41.03186 87.32637 42.02737 166.062469 43.048073 362.243347 45.027847 411.496246 51.096775 46.948395 53.033916 149.439392 55.049793 1715.085205 56.0452 341.397491 57.066452 135.104721 65.03476 249.478287 67.038696 54.934444 67.051125 6297.858887 67.057823 11.103396 68.046501 171.012573 69.030487 102.459427 69.067215 487.312927 70.062279 2487.901123 71.046143 101.974419 77.035919 92.062431 79.051933 292.714142 80.04631 135.219955 81.067955 1766.187622 81.077789 17.143553 82.06321 3980.865479 82.073227 96.611504 83.047241 8334.946289 83.263298 13.474864 84.044136 64.161903 85.063049 4554.48584 93.068695 188.67215 94.063339 90.428452 95.04879 60.962593 95.084404 285.506531 100.074654 10762.951172 100.084129 181.066544 100.087532 102.322784 100.977325 30.852594 107.08532 415.056091 108.092567 30.889605 109.063545 67.821838 109.100182 17145.775391 109.112381 203.559174 109.540268 45.466831 110.131104 18.397432 112.076332 163.146255 115.074814 281.11969 117.058479 126.841164 119.086517 31.649027 121.101311 467.582092 126.090828 1350.584106 132.102051 376.203857 136.076157 284.591827 136.110626 63.820187 138.127625 698.965393 154.122467 2724.497803 158.117111 55.009995 166.122635 549.984741 170.11705 24.6343 174.051575 242.394836 178.121155 475.088348 178.132629 130.879013 178.151825 115.527237 178.159332 484.238647 186.051315 238.591568 190.125122 80.459404 190.158997 5541.737793 194.148911 39.314323 201.064514 230.29129 203.078842 842.069153 206.154434 3169.990967 208.131622 161.494659 208.152649 84.948051 208.170013 9915.884766 208.185104 108.717117 209.164246 123.689713 218.141724 32.358364 218.154358 5242.220215 222.151566 52.523548 229.056961 705.643921 231.075165 77.991096 236.157028 14.671372 236.16481 6705.501465 237.177414 40.59153 240.158401 88.834511 240.192566 292.699677 240.198318 429.137115 268.142853 28.444887 268.190674 14485.428711 269.20459 51.64257 296.108246 127.245918 339.167694 1445.499146 340.17926 11.516565 470.262329 3874.357666 470.290344 68.997864 END IONS BEGIN IONS TITLE=CCMSLIB00016265524 PEPMASS=476.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-817399 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1 INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29) INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265524 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265524 SCANS=1592 112.072334 62.82259 361.165466 97.917282 387.147247 140.601837 387.166962 28.738388 458.21756 31.297173 476.228729 587.683411 477.237183 54.132858 477.262207 25.282618 478.220795 43.806751 END IONS BEGIN IONS TITLE=CCMSLIB00016265525 PEPMASS=454.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-817399 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1 INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29) INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265525 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265525 SCANS=1593 55.049473 827.20752 57.054249 113.067131 70.06205 1208.164917 72.078209 5824.70459 73.087006 101.92897 125.01516 81.51059 153.045746 437.611969 166.05217 86.517548 169.137634 247.619766 187.14444 649.957764 222.105652 1166.02002 224.101334 322.157654 240.116791 171.010193 347.149811 193.280228 END IONS BEGIN IONS TITLE=CCMSLIB00016265526 PEPMASS=399.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=69222-20-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3 INCHIAUX=ZGLXUQQMLLIKAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265526 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265526 SCANS=1594 43.011757 38.577366 83.049141 18.862513 83.083817 33.782852 91.052177 104.585495 103.053581 144.92157 107.049278 20.902548 115.053795 1465.258301 115.06208 51.960659 116.061363 35.601402 116.066734 73.121201 117.069336 557.704285 127.053894 278.333435 128.061783 1728.752808 129.069443 10749.956055 129.075775 150.98793 129.083725 52.945065 131.085297 335.156342 143.048065 636.104309 143.059525 35.873127 145.064499 402.269073 155.045319 36.260845 155.050079 59.09845 155.060715 70.678665 157.064697 4080.126465 157.077103 48.938877 159.043869 518.669678 159.056595 28.839998 159.082336 44.157692 169.062805 35.418564 171.043213 87.74778 172.052658 457.874786 173.060043 3179.364746 173.076065 18.626619 175.076843 180.19693 181.087372 54.827732 183.042999 53.481144 184.047729 42.153419 185.059586 1511.318726 187.075455 3558.80542 187.136505 12.585024 201.054688 96.920212 203.070114 122.973038 213.055206 405.266815 230.057358 19.336639 231.065369 1872.476562 338.131897 26.739069 END IONS BEGIN IONS TITLE=CCMSLIB00016265527 PEPMASS=416.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=69222-20-4 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3 INCHIAUX=ZGLXUQQMLLIKAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265527 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265527 SCANS=1595 91.052979 142.207626 115.052887 568.158081 117.069542 222.044281 127.053932 265.178162 129.069199 4256.219727 131.085327 200.211227 143.047943 276.459015 155.050156 47.586842 157.064423 1654.437134 159.043411 162.399963 172.05127 214.764603 173.059326 1380.498535 183.044235 51.355808 185.059479 318.624207 187.074936 2300.037598 201.05307 138.877213 213.057007 244.094635 231.065536 1550.423706 231.353287 28.165945 END IONS BEGIN IONS TITLE=CCMSLIB00016265528 PEPMASS=347.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vatalanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265528 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265528 SCANS=1596 39.019714 314.360718 52.01569 369.091766 64.810944 48.345276 65.036949 6389.219238 65.045143 137.876404 75.022095 151.674973 77.037659 239.244156 80.047218 537.94873 90.032753 487.813477 90.045227 119.75428 92.048286 8820.773438 92.058258 74.752724 94.064049 565.195862 98.998817 1689.82605 102.033485 113.67186 103.052711 115.080864 110.998825 769.650208 116.049683 166.934708 117.043999 100.247276 119.059807 161.195999 125.016113 84.830475 126.010651 1723.565186 127.017792 5483.214844 127.030373 90.678093 129.016129 383.944061 129.044052 1843.138184 131.059967 88.251945 139.004517 324.601898 154.064468 71.673416 165.070786 104.080864 166.065399 274.183533 181.07692 91.916016 191.060486 30.995327 192.07103 260.653168 192.07901 123.867867 193.085175 102.342163 194.078308 137.754288 205.077209 115.349953 219.079468 310.642456 220.087524 957.641296 222.100327 100.500778 227.051224 234.311005 228.045151 311.619507 239.038605 282.788422 241.051071 180.231689 254.046921 1337.22229 294.106659 163.55748 304.064575 78.164848 311.128723 2295.749023 347.105713 37327.851562 347.84967 64.821129 348.132904 84.066849 348.995972 31.25662 END IONS BEGIN IONS TITLE=CCMSLIB00016265529 PEPMASS=422.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mosapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1 INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27) INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265529 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265529 SCANS=1597 83.027855 150.248856 98.059158 343.270416 106.064117 119.952019 109.044342 7335.769043 109.050087 155.448837 109.623077 19.017187 109.651466 13.488944 114.009392 617.530823 114.02121 47.968403 126.00869 55.506561 128.025681 51.748379 134.060394 140.779831 135.068192 1701.239502 142.004883 1300.749878 142.013351 60.660259 143.082108 300.106537 152.025421 297.256409 162.054611 493.764343 169.02829 43.074139 169.999924 7558.808594 170.00708 180.25885 170.014679 99.446815 170.020935 31.069815 170.03714 2517.30127 170.053909 54.507492 171.035309 67.540192 172.034225 559.315247 180.020782 517.320557 198.031494 14728.6875 198.043076 47.514656 198.060532 35.913204 198.184494 20.530947 200.039276 58.990406 201.053757 13.107236 252.061508 69.148636 280.091034 161.161682 END IONS BEGIN IONS TITLE=CCMSLIB00016265530 PEPMASS=320.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sarmazenil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1 INCHI=InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=WSDBAFQWNWJTNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265530 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265530 SCANS=1598 42.030632 1268.267456 54.03141 264.157837 81.043549 302.92041 93.044395 72.744469 122.999237 61.488869 128.049072 214.011154 129.057541 487.567871 137.014435 79.034882 138.009872 308.62973 147.994507 672.619812 149.015884 94.890007 149.991364 51.223125 150.010208 1063.923706 152.004776 98.594383 153.044037 148.058655 155.06041 613.890808 156.044464 120.794075 164.007767 54.069118 164.025986 925.996033 165.039047 140.283356 175.003983 82.189896 178.005386 910.922546 182.070007 115.033783 183.055573 143.844391 183.078796 223.325409 184.062729 1678.90564 184.070526 206.098251 189.020676 900.408875 190.032318 62.231991 191.036469 313.483002 193.032364 107.88781 203.000793 245.204422 205.016525 1550.933716 205.032257 49.872242 217.017258 1194.809082 218.027618 138.195328 218.048355 617.728149 219.031662 1952.486694 230.994415 660.932434 233.01152 7204.665527 233.035294 18.093231 245.011108 4312.87793 246.006821 100.426079 246.042603 3354.946045 246.052246 196.801849 246.066101 57.306648 247.006485 187.600861 248.038162 289.026367 257.00766 106.664658 257.014008 110.152176 274.037964 12925.894531 274.054138 130.435547 275.024323 58.27441 275.549713 18.493195 292.049194 1390.976318 END IONS BEGIN IONS TITLE=CCMSLIB00016265531 PEPMASS=506.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Capromorelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35) INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265531 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265531 SCANS=1599 41.035175 101.375824 42.030331 88.48349 43.03883 199.521286 58.063194 7420.660156 70.063545 189.111008 91.053261 17842.626953 91.060349 39.68161 91.673248 12.391262 95.058594 85.43457 97.065651 18.777493 99.090881 179.366028 100.075531 653.003357 105.06842 94.125793 108.044868 100.012909 109.073997 109.338806 110.059578 80.157677 111.055122 537.505249 115.083221 57.976475 117.069778 166.087402 120.080788 127.822662 124.062653 303.799683 127.085747 81.696915 137.067429 54.355225 137.070679 1703.645752 139.087082 104.646103 144.082047 79.531494 146.097031 68.194962 148.111755 964.791931 149.115982 15.448808 150.086517 30.75983 150.091888 449.469177 152.081116 250.170624 153.082382 57.384651 153.090012 1539.779663 156.081741 66.497093 166.097183 261.301788 173.110443 53.756584 181.101578 169.636658 185.10788 88.128502 190.12265 853.460571 192.693436 15.608602 201.101639 304.863312 203.118347 138.840851 207.149689 80.489677 213.103073 28.466581 215.117371 1741.433228 215.127823 142.940811 219.148224 38.533497 232.144699 187.274429 235.143768 1963.715454 242.127518 43.224628 244.064148 20.878374 244.144348 13257.457031 244.169998 20.218594 245.138336 205.794128 245.157043 39.408447 263.138611 285.381561 305.16507 120.312759 313.161865 90.465889 313.16748 70.98896 334.188751 308.435913 336.200226 76.6866 341.158752 191.164673 351.184052 61.004288 391.210815 95.068802 398.212646 60.938339 421.222412 808.337463 END IONS BEGIN IONS TITLE=CCMSLIB00016265532 PEPMASS=528.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Capromorelin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35) INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265532 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265532 SCANS=1600 151.086288 52.389919 282.142059 43.077583 330.15329 70.106697 437.20343 357.159851 528.262207 349.566223 END IONS BEGIN IONS TITLE=CCMSLIB00016265533 PEPMASS=413.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ziprasidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1 INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265533 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265533 SCANS=1601 103.053848 221.745651 109.01339 82.520699 130.064758 506.283234 139.029449 98.991196 150.037064 76.236778 158.061218 409.637482 159.067322 2245.789551 159.079605 32.913734 166.041916 2082.207031 168.039078 285.602631 177.048019 1768.170532 179.041779 40.986008 194.036484 10333.229492 194.052277 57.896755 194.986542 13.564158 203.063385 88.820374 217.066345 53.071568 220.089035 283.074585 232.088593 83.508377 237.079483 316.767029 411.103333 140.015823 413.119843 3018.994385 END IONS BEGIN IONS TITLE=CCMSLIB00016265534 PEPMASS=351.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=153607-44-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2c(c1)CC2CCN1CCN(c2c3OCCOc3ccc2)CC1 INCHI=InChI=1S/C22H26N2O2/c1-2-5-19-17(4-1)16-18(19)8-9-23-10-12-24(13-11-23)20-6-3-7-21-22(20)26-15-14-25-21/h1-7,18H,8-16H2 INCHIAUX=DHYRQVXQZAGWKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265534 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265534 SCANS=1602 42.03405 308.523132 53.03828 66.859932 56.049854 207.252213 65.038368 98.356102 68.049271 72.572334 70.065056 3759.783936 77.03833 144.04892 79.054649 233.416519 90.03257 34.815357 91.053986 5366.623047 91.065277 38.787426 92.048294 39.761837 92.313522 12.43364 94.064667 105.205032 97.075737 211.276611 103.053436 363.943237 105.069931 2851.206299 106.066475 132.415192 107.013931 95.072716 107.03669 111.28756 107.049072 758.297424 115.053581 1024.331177 116.050171 148.307816 116.061951 2251.040283 116.943123 25.972948 118.028473 148.499847 119.085274 131.157028 121.052963 48.515381 122.060112 259.540588 127.054085 80.394432 129.069992 1165.33606 131.060547 70.397926 131.085388 5923.127441 131.096725 47.577141 134.058548 289.504181 135.043839 265.991821 143.062759 40.794079 143.085999 53.591362 146.06134 152.734909 148.074677 77.872314 149.058746 309.030243 158.096603 47.466892 162.041214 32.922447 162.053986 1395.042358 162.078766 116.556107 164.070114 375.146942 164.845596 12.368604 174.127258 353.32901 176.069336 74.545815 177.078583 474.639801 178.085922 2307.619873 179.095291 57.744884 188.070267 77.472687 188.144287 146.233627 190.073715 60.965714 190.085709 2442.818604 190.103073 54.260521 202.087433 82.78257 204.101135 175.626038 217.101929 53.067341 218.104553 3752.824463 218.877335 10.87926 219.113098 93.489998 231.111618 187.562866 233.128464 802.860413 245.126526 56.174606 259.141907 61.616207 350.199707 61.543156 351.192505 64.999222 351.205963 1722.641968 351.246857 11.466659 352.218201 12.609946 END IONS BEGIN IONS TITLE=CCMSLIB00016265535 PEPMASS=440.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=720704-34-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4c(C)nc(C)s4)o3)cnc21 INCHI=InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25) INCHIAUX=AWDJJMXJUOHGLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265535 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265535 SCANS=1603 55.053837 161.250458 93.043983 104.191307 106.055023 34.342495 120.055794 192.765259 121.039291 76.224777 121.050789 28.482393 126.037483 228.889236 126.041893 32.118176 127.03273 34.331997 132.05484 111.289398 148.049988 345.71463 148.059387 33.873817 169.041702 67.821587 176.056381 992.215393 176.062805 38.544487 188.055573 168.980667 189.080185 30.962448 204.088196 691.648865 216.08847 192.761887 243.098175 29.32081 244.106796 51.533276 288.145782 77.666122 356.128204 696.887329 356.144379 68.720352 368.124725 148.145889 368.132111 420.733704 410.180237 10.632627 412.1521 66.80114 440.186737 1567.504639 441.185547 142.062393 441.206573 31.013527 END IONS BEGIN IONS TITLE=CCMSLIB00016265536 PEPMASS=362.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CAM-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cncc2Oc2ccc(Br)cc2)s1 INCHI=InChI=1S/C15H11BrN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19) INCHIAUX=OFXAEWYLVPBGGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265536 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265536 SCANS=1604 58.029579 208.187958 63.023258 137.211853 84.005173 142.650162 91.042427 127.074898 92.024719 91.765381 96.003616 122.494286 108.002258 714.036133 110.00544 22.808655 116.933693 144.141708 122.006691 86.370285 123.013931 349.074768 134.005981 503.161987 135.013519 10750.980469 135.028824 50.658112 136.14827 22.515148 137.011063 94.040932 142.949081 2212.85791 144.946045 483.769165 150.00148 230.290787 162.000275 848.224365 164.01561 77.857605 170.943008 1210.134888 172.941956 222.021713 173.02713 73.831383 192.029709 42.892761 192.036041 1056.370117 198.04213 65.580971 226.032318 429.619995 254.025497 64.219902 285.059814 112.907936 305.957886 4467.615234 305.976074 95.599548 307.957336 1511.455566 307.968231 34.869564 309.207306 10.580717 362.979767 13190.666992 363.005646 33.190643 364.977661 4955.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016265537 PEPMASS=331.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HDACi-01 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc23)cc1 INCHI=InChI=1S/C20H14N2O3/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23) INCHIAUX=ZBYQBWHQMGPCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265537 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265537 SCANS=1605 55.054184 12.784647 67.054329 27.355844 77.039055 10.134261 90.034348 12.025774 91.052856 14.998234 93.070877 12.382276 95.084961 10.408771 115.054642 40.149647 124.086731 16.547022 139.05452 164.432571 140.049454 165.08757 141.071564 10.61239 146.024506 21.494043 166.061584 15.353891 166.065353 240.578293 167.049423 22.326685 167.066544 12.779579 193.051392 27.799139 194.059494 326.702362 194.066299 16.94157 270.09082 21.031725 271.093353 33.829239 271.100006 180.829163 285.101013 12.232669 297.101959 39.698662 313.089294 15.255659 313.097137 155.787537 313.10553 24.444914 331.098602 10.741158 331.103363 28.83922 331.108856 175.304794 END IONS BEGIN IONS TITLE=CCMSLIB00016265538 PEPMASS=303.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=emedastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21 INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3 INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265538 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265538 SCANS=1606 42.034237 606.78302 44.049747 686.059631 45.03371 3377.517578 58.065563 824.549927 70.065048 2047.251709 72.080772 5047.469238 72.087982 43.102093 73.064659 443.549072 82.065094 416.719147 84.080734 209.680908 92.050613 146.255325 96.081573 180.744583 98.096367 1437.051636 107.059364 94.629784 117.057983 99.765961 119.060448 1128.630005 130.065842 167.293655 132.06868 403.834229 133.063217 2046.702759 133.075699 191.331985 144.055389 253.770294 145.076492 663.867249 146.071121 3243.97876 158.071289 188.306458 158.084671 98.957428 160.086929 1082.236206 171.090164 208.387268 172.08754 1610.078369 174.101822 3679.240479 186.10054 201.089371 189.100372 88.114899 191.117294 216.872391 200.118301 1457.015259 202.13652 112.578735 218.086578 48.587212 218.128815 2177.745361 232.144287 1826.465576 234.1604 533.736511 246.16008 11432.890625 257.172302 108.336128 260.167419 124.642586 273.171906 78.102097 275.185669 462.085144 301.203888 275.46521 303.21814 14060.453125 304.632507 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265539 PEPMASS=386.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denibulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1nc2c(cc(Sc3ccc(NC(=O)C(C)N)cc3)cc2)[nH]1 INCHI=InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25) INCHIAUX=GAOHLWCIAJNSEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265539 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265539 SCANS=1607 44.049751 2368.564209 122.004944 241.210297 124.021362 2947.48877 124.034599 43.811138 131.04599 133.575119 159.042343 511.869385 190.00708 1003.506714 222.029755 169.635269 283.065247 7590.586426 311.060791 181.535797 315.090668 6238.47168 END IONS BEGIN IONS TITLE=CCMSLIB00016265540 PEPMASS=402.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=moxifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28) INCHIAUX=FABPRXSRWADJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265540 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265540 SCANS=1608 39.022507 142.026871 44.051041 426.209167 56.049831 254.495117 67.053978 716.621887 68.049423 1040.298096 70.065384 1133.377197 79.054108 606.08313 81.070366 993.666016 82.065529 1254.528442 83.072754 2141.474609 93.070503 365.793549 96.080772 4480.240234 96.090736 83.938477 98.096321 1694.439941 110.096489 6548.967285 178.052505 334.617157 178.087784 85.518509 179.037567 592.722961 183.094254 71.993088 189.058884 261.919403 191.033875 343.017365 191.061722 321.031433 192.046387 602.003784 202.068176 316.508331 204.046097 293.095795 205.041382 1050.638794 205.089249 116.237335 207.056168 699.856445 215.061295 560.635986 216.048294 54.954296 216.069717 892.275452 217.041611 651.127502 219.055099 771.242737 220.096939 307.820312 227.116989 29.402678 229.075485 362.152161 230.061417 82.601448 230.096924 84.505196 231.092987 2949.757568 232.075546 700.115845 232.945526 65.292206 233.101822 71.935562 234.080948 1879.267578 241.096283 96.733475 243.092163 675.965332 245.072556 1362.095947 246.119308 85.283707 247.049179 513.154236 247.087753 2063.74585 248.082764 68.908295 249.102295 1836.658203 253.095505 127.167366 259.088318 872.882568 261.102814 11450.738281 267.136505 37.326096 269.108002 147.536179 273.105865 282.783936 275.119537 382.354279 282.124207 429.227112 285.103058 359.843384 287.082092 1169.882568 289.121643 315.211456 298.111389 229.090744 299.092194 111.232208 300.124084 14.120316 300.144562 81.849998 301.133026 151.769363 302.130371 1405.482056 305.092987 2040.442505 312.121338 98.088776 312.150055 78.108856 323.162384 1724.82312 324.128967 165.625381 326.167023 368.613068 327.172943 1671.634277 338.184326 1745.600464 341.161194 78.140038 343.176239 44.496197 344.171661 428.499451 358.19223 7457.666992 358.239624 27.154619 384.172546 3482.907959 400.173126 40.135513 402.182251 5120.723145 END IONS BEGIN IONS TITLE=CCMSLIB00016265541 PEPMASS=343.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=393856-87-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ncc(C#Cc2ccc(Cl)cc2)c(NC2CCC(O)CC2)n1 INCHI=InChI=1S/C18H19ClN4O/c19-14-5-2-12(3-6-14)1-4-13-11-21-18(20)23-17(13)22-15-7-9-16(24)10-8-15/h2-3,5-6,11,15-16,24H,7-10H2,(H3,20,21,22,23) INCHIAUX=XBVOXAWRUIZEMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265541 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265541 SCANS=1609 39.409363 11.871853 52.017937 112.295036 53.038643 150.881165 54.033642 124.000435 55.028984 198.480042 55.054512 39.28315 66.034195 125.924545 67.041855 136.988098 68.023865 131.981155 77.038376 41.82967 79.029091 994.081421 79.053947 998.676636 81.04525 1000.798462 81.069618 2557.321533 81.076996 52.270515 91.029259 192.273361 94.040749 122.53624 104.047798 65.136803 106.041451 302.761963 108.055321 512.859863 113.014679 51.992805 123.066414 53.821247 126.046867 115.48175 128.049942 29.196293 129.055801 191.691559 133.050232 201.612656 137.014175 108.084129 138.010925 288.215546 139.039917 45.574104 140.050156 593.392151 143.071548 176.020508 149.01503 717.456421 150.012741 53.025997 151.012222 105.024414 151.018738 180.639618 153.014938 62.333755 155.061676 105.518166 156.068069 1254.173462 157.074554 50.318401 163.030029 37.62318 164.026703 381.109924 165.045334 375.823181 166.022491 93.372047 168.067719 1119.764648 174.006073 24.519512 174.010132 1005.02771 176.005798 167.700592 176.025696 500.867004 177.033554 1513.884888 182.071609 144.459702 183.078613 1716.537964 186.007736 57.735382 187.018173 66.754013 191.03717 4612.190918 191.062546 42.392181 192.051971 67.027733 192.235352 14.861997 193.052155 59.532742 193.063599 1620.212036 201.021927 512.199646 203.015808 25.688408 203.035995 630.175049 209.08136 153.605606 210.089691 3239.353271 218.047821 1969.657227 219.045074 85.128273 220.043518 144.405029 228.031845 1930.397461 244.04863 108.669754 245.058685 34140.402344 245.07634 172.867706 245.980972 16.426605 246.033234 49.883499 246.042862 355.595215 246.194092 11.692402 247.079971 31.7404 248.033417 52.069336 257.060242 18.41287 270.065002 43.000008 284.07901 39.271465 325.118988 167.439346 325.127594 67.832565 326.120789 126.888023 343.118713 68.001442 343.132294 11269.189453 343.148773 58.305141 343.188629 39.80127 344.15683 66.495377 344.802338 39.216789 345.128052 1174.11084 END IONS BEGIN IONS TITLE=CCMSLIB00016265542 PEPMASS=423.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=losartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265542 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265542 SCANS=1610 43.056736 19.158318 56.059639 37.592609 77.038521 922.559998 79.054077 686.213135 80.049324 639.437317 82.065208 98.321465 83.086723 67.533165 87.994125 102.745247 102.008347 59.677956 102.033463 52.739101 104.049599 147.841644 108.080894 288.256226 115.006233 55.550323 115.056931 100.499886 128.049789 48.002678 129.020996 186.998337 129.045792 501.628876 129.068756 42.163597 131.019196 15.141391 135.091583 209.404099 140.049286 230.604553 141.969315 18.440004 142.029144 749.535278 144.024307 59.244278 144.03334 27.430458 144.057556 175.023376 151.054047 423.348541 151.087234 108.678368 153.069626 1014.264771 154.065826 65.774048 155.062027 63.309959 155.086594 24.280571 159.067719 47.449539 163.052872 151.916321 165.070526 907.720215 166.066208 176.586655 167.070953 296.581085 167.086349 22.300892 171.067917 2060.13916 172.061142 38.315498 173.064682 340.454071 178.06485 774.075317 178.076767 193.384628 179.059525 59.422615 179.084793 108.101768 180.080429 4017.023682 181.07695 126.938095 189.078476 89.881111 190.064865 1198.904297 190.100906 18.973167 192.067001 1115.361572 192.08139 1627.912842 192.39061 11.019075 195.091873 103.957588 205.075531 1441.372314 206.099457 43.524765 207.075104 84.247498 207.091309 20290.925781 207.100586 39.223759 207.107376 183.149719 207.380371 21.013304 208.076859 71.129929 208.086899 75.959801 208.104797 12.641423 208.990143 10.516476 232.093536 119.206848 235.096878 977.86554 241.076385 218.240616 254.059875 43.695423 255.061707 46.706501 258.102997 514.473633 259.088013 80.001823 259.116119 47.987305 282.102844 223.39267 294.07959 129.005035 298.120453 100.852592 324.150726 167.957352 333.090027 107.943169 341.172699 164.275726 341.178558 255.292328 351.147736 42.801872 362.144043 298.751953 377.151978 286.710632 379.14035 62.940407 380.155945 57.152996 END IONS BEGIN IONS TITLE=CCMSLIB00016265543 PEPMASS=424.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=artemisone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3 INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265543 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265543 SCANS=1611 37.134464 11.0 41.038322 98.0 43.018585 204.0 55.055347 96.0 57.032936 56.0 67.054779 209.0 67.56945 22.0 69.033585 84.0 70.065704 115.0 70.072281 91.0 71.047226 103.0 71.051201 207.0 77.038376 121.0 79.052994 349.0 79.058578 43.0 79.173134 30.0 81.06958 91.0 83.050003 133.0 85.028259 131.0 91.055344 154.0 92.057167 322.0 93.069862 664.0 93.081696 147.0 93.327332 11.0 93.8424 28.0 94.058571 42.0 95.047684 416.0 95.084526 967.0 97.064667 208.0 99.891876 44.0 105.045776 134.0 105.069954 901.848816 107.086548 464.0 107.10495 94.0 107.30497 26.0 107.580093 24.0 109.062691 109.0 109.067612 82.0 109.102058 124.0 109.686867 27.0 111.08062 210.0 113.059769 85.0 116.222847 26.0 117.069283 121.0 119.085381 328.062134 121.064522 196.0 121.10183 535.913391 121.11409 96.0 123.081528 463.076935 125.058929 102.0 128.059036 122.0 130.076248 185.0 130.098572 53.0 133.102005 44.0 134.109558 81.0 134.958466 88.0 135.078094 217.0 135.11615 435.0 136.046265 73.0 138.650772 33.0 139.111633 195.0 145.102127 679.119202 145.71051 77.0 146.16777 27.0 148.042191 76.0 151.109741 87.0 157.102875 90.0 161.098587 88.0 163.112122 3014.565674 163.97995 37.0 174.12796 72.0 175.147049 111.0 176.069061 65.0 177.131424 38.0 179.140182 219.0 181.118927 92.0 186.137314 79.0 202.092636 97.0 205.158554 88.0 221.156555 321.0 221.607605 11.0 222.148026 78.0 222.939957 11.0 260.283447 11.0 298.147705 188.0 314.140015 78.0 321.13504 81.0 347.99884 11.0 356.187836 132.0 357.502991 51.0 358.195221 71.0 848.496826 11.0 893.698303 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265544 PEPMASS=402.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=artemisone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3 INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265544 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265544 SCANS=1612 50.667934 11.0 56.049408 654.608093 57.057846 143.0 62.989193 208.0 68.063522 81.0 82.073875 111.0 85.063843 234.0 93.069572 135.0 95.086487 85.0 111.079552 110.0 117.079483 151.0 123.019371 110.0 130.61142 22.0 135.080734 150.0 135.115417 59.0 136.042633 3560.0 136.051758 67.0 136.060928 88.0 136.134216 13.0 136.785522 22.0 137.049683 152.915421 137.408936 14.0 137.771866 29.0 145.098785 78.0 148.042191 88.0 159.073669 98.0 162.104858 123.0 163.076157 54.0 173.098831 110.0 185.127289 78.0 186.060181 110.0 195.114136 64.0 213.128357 82.0 270.109619 75.0 273.543243 11.0 291.210724 61.0 339.143188 83.0 371.009338 84.0 637.241638 11.0 739.104065 11.0 761.231506 11.0 1228.772705 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265545 PEPMASS=286.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1792180-81-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19) INCHIAUX=CBRJPFGIXUFMTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265545 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265545 SCANS=1613 39.023891 197.959412 41.038757 152.36055 42.03458 201.329849 43.017605 140.908356 44.049759 1569.859009 55.018166 5478.629883 55.022648 107.518845 55.027695 44.096737 55.054413 3407.313965 55.518097 18.762253 56.049782 3920.025146 57.035034 72.415665 65.03965 89.595108 68.049576 705.169373 69.069527 548.359375 70.065933 783.606018 72.044632 117.875023 77.039482 184.402557 79.05442 1204.874146 81.043144 55.425694 81.070015 3409.507568 81.079926 71.275955 84.04438 135.672958 93.045219 62.513798 94.064667 159.833069 96.044365 477.056519 96.080452 639.859985 98.059608 599.171509 98.089096 74.680779 98.096336 30699.785156 98.108192 87.344208 98.690453 35.274319 98.916222 18.571709 98.961349 25.962854 99.080116 135.581161 99.09301 172.507828 99.106194 15.472153 108.055916 160.268692 110.060181 529.775696 118.040428 745.350037 132.054245 353.577759 135.067413 1187.700317 136.064178 99.810814 147.078568 111.62886 152.106781 6198.768555 158.073776 79.999428 159.066528 5956.314941 159.077835 203.638321 161.081802 94.748985 172.075119 194.395386 172.083237 78.333023 173.082245 416.928436 173.090698 133.075989 212.092255 89.928116 215.129364 8053.427734 230.138092 80.438316 232.155197 354.623749 268.157623 332.678131 286.166077 9919.327148 287.035553 13.839705 END IONS BEGIN IONS TITLE=CCMSLIB00016265546 PEPMASS=495.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL233856 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cccc(CCCCOCCCCCCNCC(O)c2cc(CO)c(O)cc2)c1 INCHI=InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32) INCHIAUX=GBTODAKMABNGIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265546 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265546 SCANS=1614 39.023476 102.0 43.054901 70.0 55.05566 91.0 79.056221 96.0 81.055878 14.0 81.15065 65.0 98.09687 90.0 105.073662 119.0 133.100891 152.0 146.090729 11.0 162.089783 108.0 179.43718 11.0 221.487411 11.0 230.15358 73.0 232.168991 79.0 248.162949 106.0 278.237885 11.0 317.096497 11.0 331.623413 11.0 345.716003 11.0 442.207214 98.0 459.245392 35.0 460.242218 59.0 477.240173 72.0 569.672485 11.0 723.846375 11.0 853.115479 11.0 1184.325806 11.0 1257.838623 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265547 PEPMASS=298.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=374750-30-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O INCHI=InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19) INCHIAUX=NVKAMPJSWMHVDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265547 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265547 SCANS=1615 80.026825 152.386963 83.049629 203.240433 109.050888 739.802673 109.058708 60.704193 110.035149 5788.345215 135.030029 13334.81543 152.056549 20081.224609 153.040634 959.543579 END IONS BEGIN IONS TITLE=CCMSLIB00016265548 PEPMASS=364.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rufloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4CCSc2c34)CC1 INCHI=InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) INCHIAUX=NJCJBUHJQLFDSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265548 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265548 SCANS=1616 42.034706 724.236877 44.97686 70.684082 56.049591 558.370789 58.065331 4029.248291 58.07444 88.968224 70.065102 1367.256348 72.08075 738.677429 82.064568 150.430145 84.081268 286.533386 98.082878 30.711994 99.09082 72.386711 99.096527 107.202271 122.038895 237.535934 143.058975 162.585571 146.006119 919.114502 148.054474 88.012314 150.03598 310.321564 151.711411 27.305044 163.042282 154.636169 166.010986 245.787323 173.018448 64.487862 174.000366 311.895691 174.057175 85.476997 187.008026 82.732574 187.03157 765.449341 188.015945 118.198586 192.028458 53.471573 193.021881 69.403976 193.031784 69.228455 194.006485 1114.342041 194.015549 84.884804 202.052048 270.08609 207.038376 1573.884521 215.027695 617.558655 217.077011 40.578419 219.137543 56.506557 221.018082 642.403687 221.030411 340.414093 234.027039 217.429535 235.033829 4452.768555 235.045135 353.588562 235.066467 123.203514 236.053955 93.457802 243.05954 117.606392 244.050476 34.925392 247.035141 206.078674 248.054092 97.429184 249.049484 1444.392578 263.026215 15.443371 263.04892 178.485992 263.065308 22949.246094 263.083374 250.701782 263.206665 80.17038 264.965637 17.978691 265.060394 305.641357 270.069702 28.956266 271.082031 140.837158 272.08725 296.705505 275.067078 321.046814 277.082855 166.127136 277.09375 39.759682 277.915466 23.159676 291.081604 172.153275 300.115997 164.522736 303.082916 889.941101 318.108154 2041.071289 318.958099 71.427124 320.122955 13506.254883 320.143585 321.613068 364.115204 784.276489 END IONS BEGIN IONS TITLE=CCMSLIB00016265549 PEPMASS=288.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=G-256 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NN=C(c1ccccc1)c1c(N)ccc(Cl)c1 INCHI=InChI=1S/C14H14ClN5/c15-10-6-7-12(16)11(8-10)13(19-20-14(17)18)9-4-2-1-3-5-9/h1-8H,16H2,(H4,17,18,20) INCHIAUX=VOMKMECTFJLAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265549 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265549 SCANS=1617 40.941368 24.07649 43.029602 193.765747 50.015873 204.913452 51.023243 1959.620117 58.04002 7201.503906 58.05117 99.900925 60.055031 328.748657 62.016621 78.476562 63.022976 1418.427856 63.032379 46.120159 64.018013 177.19957 65.039009 92.003403 72.983818 959.417847 74.981544 77.359253 77.038727 11939.745117 77.048462 78.447983 77.38504 34.216946 81.032631 77.977135 90.033669 4886.540527 90.041504 81.102005 92.049454 98.15873 95.048721 468.067505 98.999588 7461.165527 100.99675 746.656555 104.04921 1981.22937 114.012558 82.661964 117.046082 83.765495 119.060791 2696.166748 125.000832 60.442234 126.010445 5401.171875 128.00737 425.31015 133.063507 1119.012329 140.047729 149.736038 144.055496 109.602692 152.014786 343.05542 161.082336 1134.933228 166.064606 490.961243 168.031616 260.612366 168.079102 85.090843 180.080658 46.804501 192.068802 57.343052 193.076309 482.303772 194.084076 3563.998779 216.057297 95.793396 219.076736 158.31424 228.045456 38.198471 229.053375 14475.853516 229.080734 17.254053 229.407333 37.437294 231.049454 1287.591919 231.068588 400.614288 236.105133 61.649651 254.048431 560.392334 271.074646 341.109009 288.102386 66.28196 END IONS BEGIN IONS TITLE=CCMSLIB00016265550 PEPMASS=440.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PA21A092 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C)c(NC(=O)Cn2c(C(C)C)nc3ccccc32)c1-c1c(F)cc(Cl)cc1 INCHI=InChI=1S/C23H23ClFN5O/c1-13(2)22-26-18-7-5-6-8-19(18)30(22)12-20(31)27-23-21(14(3)28-29(23)4)16-10-9-15(24)11-17(16)25/h5-11,13H,12H2,1-4H3,(H,27,31) INCHIAUX=AXHVMTZWSKDPRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265550 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265550 SCANS=1618 57.046612 117.647491 83.061111 95.914627 110.069969 101.246208 119.059959 875.20575 125.096458 26.271755 131.060944 884.582703 133.045502 46.958584 135.047089 250.853394 143.005615 712.658875 145.004425 57.859249 145.075089 620.13092 146.054657 62.73761 146.084213 1960.592529 148.055023 121.730362 149.064148 288.058105 155.005875 222.27919 157.075241 153.666794 158.084854 318.559692 159.05603 287.280426 159.091736 2664.898682 159.101776 70.274712 161.071869 20.534449 161.107025 7382.703613 161.917862 12.851295 162.022415 20.113171 162.067505 34.637966 171.019409 61.818329 173.063263 49.178238 173.107254 2415.189697 174.072876 58.615044 175.124344 189.562775 176.07579 130.446823 178.006012 52.184135 182.017944 304.785919 184.033249 154.417023 186.062576 96.752197 187.087479 277.050354 194.015854 103.832321 194.02739 74.286995 195.034744 28.216253 196.033966 232.759186 196.582047 15.887645 201.102554 2292.054199 203.060974 59.560307 208.032913 55.264389 209.042725 116.489975 210.04718 73.555382 211.043884 287.48999 216.095291 222.844208 221.027115 138.244492 223.042786 163.340912 224.050751 425.869049 237.043747 90.251198 237.05925 111.655235 238.04892 91.878075 240.070068 922.050293 241.129257 13.617691 242.066925 159.710815 244.087524 73.570038 245.093796 324.031494 245.099625 142.080963 252.046478 121.179337 252.05513 47.359459 252.069733 3237.782959 253.050507 61.819214 254.066071 414.972626 254.071381 86.195152 266.049103 42.713768 279.152374 20.64481 280.064575 920.176392 281.06131 46.178394 282.06012 68.655022 398.117218 484.643341 438.41391 25.000971 440.14917 146.226532 440.164948 24502.724609 440.195343 91.6548 440.583771 28.336937 441.195801 51.888298 441.395111 26.130026 441.460663 19.268229 441.591248 17.99898 441.703949 15.567643 442.186035 31.074099 442.218353 56.638626 443.640564 21.378029 443.951569 31.278666 444.022308 17.275745 END IONS BEGIN IONS TITLE=CCMSLIB00016265551 PEPMASS=579.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL18288911 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38) INCHIAUX=AYOUDDAETNMCBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265551 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265551 SCANS=1619 22.633696 11.0 42.248692 11.0 67.056969 99.0 69.035271 104.0 81.034668 119.0 115.076584 145.0 122.0308 87.0 123.087952 78.0 127.036232 109.0 135.116135 207.0 154.032166 11.0 157.088013 126.0 181.081955 133.0 196.891983 115.0 197.079361 152.0 221.108902 94.0 279.160828 86.0 307.154816 68.0 335.21109 85.0 351.217743 198.0 382.691193 22.0 429.185944 53.0 430.853485 21.0 433.292206 30.0 521.1427 13.0 562.147705 58.0 562.259399 59.0 579.180786 1362.007324 579.305664 63.0 579.403931 34.0 839.700012 11.0 875.091309 11.0 991.613831 11.0 1175.542725 11.0 1290.128052 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265552 PEPMASS=557.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL18288911 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38) INCHIAUX=AYOUDDAETNMCBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265552 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265552 SCANS=1620 44.013649 2258.656738 44.017616 120.647873 77.019783 390.168884 77.039436 364.730164 104.050018 920.969543 109.1026 64.018127 117.050438 427.287415 118.064545 799.848633 135.037643 73.024162 136.054932 78.329979 141.049805 291.16687 143.058029 155.019684 143.063278 75.79332 144.060913 88.346085 146.059509 6770.852539 146.072495 180.883209 161.055527 156.241379 163.087769 70.275604 167.056244 92.012085 171.056137 241.16687 181.063065 265.424622 192.080383 439.124573 205.07547 125.052361 206.07869 88.338036 220.869202 37.352127 221.054199 85.116798 221.093338 106.299774 221.107513 63900.605469 221.124573 338.683838 221.552216 17.325949 221.99649 29.684118 222.09137 1324.626831 222.459274 13.002014 222.820175 20.659954 222.981506 23.692175 223.54129 13.331991 237.101913 839.171692 244.074615 557.120483 247.054794 107.392403 248.119873 947.302124 249.020569 72.360184 249.032135 42.977848 249.072632 64.625717 249.102615 47231.515625 249.256912 31.680092 249.560349 33.985905 249.570267 45.963753 249.770462 37.991943 250.088272 21.987917 250.253891 13.006042 250.820694 46.350113 250.83728 20.352129 250.911911 41.325951 251.121765 101.014099 266.129425 2764.225586 272.071106 424.973816 292.075409 1641.525391 292.103699 87.670021 540.171997 6883.285156 557.199219 247.943619 END IONS BEGIN IONS TITLE=CCMSLIB00016265553 PEPMASS=427.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1331792 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)NC2OCC(c3ccccc3)N3CCCCC23)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-28-20-13-17(14-21(29-2)22(20)30-3)23(27)25-24-18-11-7-8-12-26(18)19(15-31-24)16-9-5-4-6-10-16/h4-6,9-10,13-14,18-19,24H,7-8,11-12,15H2,1-3H3,(H,25,27) INCHIAUX=RQPNNIOMMKUERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265553 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265553 SCANS=1621 41.028259 96.546654 41.040974 157.385513 42.036213 178.032394 45.035011 189.029617 51.025021 74.616081 53.040684 555.669617 54.035873 88.842155 55.056179 892.803101 55.061131 147.593826 56.052013 544.065125 59.015087 91.842117 64.033142 55.43322 65.039833 544.178406 67.055931 616.28595 68.051132 696.252991 69.071106 668.89447 70.066765 349.011719 77.040199 3905.200684 77.046829 81.200485 79.055511 5069.888184 79.062256 131.581467 80.049911 233.843018 81.034927 2870.460938 81.058647 502.24765 81.071396 1247.18811 81.079086 57.453793 82.066345 1955.258545 84.0821 5611.168945 85.030937 120.52018 85.07872 99.62516 91.054802 2351.93457 91.06147 125.865013 91.065567 66.182465 92.026192 194.244232 93.034645 239.110046 93.070908 873.716553 94.04174 790.687805 94.065979 1469.356567 96.057838 1831.969727 96.081627 19123.486328 96.093132 135.345444 97.089584 53852.773438 97.10183 978.474915 98.086884 320.607361 98.097237 148.011047 99.045204 236.223358 103.054802 11939.793945 105.033363 530.520386 105.046463 201.80983 105.071014 3104.002197 106.042221 618.977539 107.012489 116.707573 109.028633 445.77121 109.065262 2527.080322 109.072273 105.9319 109.077522 74.662125 110.096214 177.706619 111.080742 705.920044 111.092194 5885.65918 112.076126 361.306183 112.087883 77.190392 113.059944 603.164368 114.090698 56.68877 115.053894 162.005692 117.070343 220.461823 119.050018 123.103218 121.029106 370.677338 121.065483 2364.420166 122.036514 2399.483154 124.052002 4132.675293 124.076965 591.562927 125.064095 73.624977 129.071014 1018.748352 134.037033 564.310669 136.014542 64.046097 137.023224 882.108582 137.060349 138.338928 138.090698 248.851562 139.038025 60.615921 139.075577 5754.187988 139.08522 198.043625 141.069214 261.792786 142.076187 88.268143 143.083099 174.471786 144.080673 196.040909 145.102203 109.382332 151.039001 434.224091 152.046677 7516.603027 153.065964 116.986504 154.063354 830.871094 154.07135 54.487782 155.084503 295.1716 156.08046 1158.90625 157.064346 406.80603 157.092651 151.363373 158.098602 130.477814 162.031937 137.28566 166.078094 107.342979 167.070572 4116.390625 167.090347 69.762222 169.086136 519.919739 170.095901 690.88678 172.111267 94.546349 173.123947 112.337669 181.101181 156.063538 182.104584 60.595963 184.11203 318.330048 186.127625 380.027496 187.135208 227.577484 188.107605 121.135872 188.143341 2915.369629 195.064926 50117.472656 195.081116 399.869507 195.732941 64.068703 196.110092 57.798435 198.127609 5125.416504 199.112198 207.56424 204.135498 283.023438 212.091858 258.311005 216.138351 47472.316406 216.15683 202.193787 216.564285 63.016682 216.573532 74.179611 217.164413 98.905792 218.147232 267.290161 259.108795 284.61557 264.159088 227.675339 274.10376 68.727798 275.115997 73.920883 288.146271 69.506012 289.155579 1629.602539 290.137756 730.012512 306.145569 57.113701 306.156433 1272.319458 307.155365 136.047852 307.16571 4939.194824 307.176941 129.084213 427.209778 98.078545 END IONS BEGIN IONS TITLE=CCMSLIB00016265554 PEPMASS=560.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2608204 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1 INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32) INCHIAUX=QIIVJLHCZUTGSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265554 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265554 SCANS=1622 39.026478 84.354523 41.307583 14.64064 55.056087 51.140423 56.060539 27.674526 61.012409 545.542603 61.805992 12.656448 67.056313 357.420685 68.051125 83.343735 69.071159 101.092476 70.05851 30.192341 70.066612 7993.575684 70.076172 92.271103 71.063377 84.58149 71.074608 579.436218 77.039185 65.507988 79.055183 169.970749 81.070679 571.810059 84.082085 16376.204102 84.088013 142.866135 84.092049 203.184738 84.2211 24.684149 86.456299 45.322067 89.006889 1887.629883 89.018623 14.090701 93.069939 110.084984 95.086853 2979.960693 98.097473 3033.548584 98.104256 97.255852 98.112747 38.931953 101.018806 39.246643 102.038078 128.735275 105.003235 80.656174 105.069244 85.840561 107.051109 118.598686 109.06546 49.898567 115.054604 592.695496 118.073875 58.859882 119.049446 792.794983 121.102562 140.956985 126.036781 15.47782 128.063431 158.116562 129.070541 659.777039 129.827805 17.116913 130.058578 40.047955 130.068924 22248.296875 130.07901 92.108192 130.093277 22.925993 130.28894 26.367256 130.56636 11.697658 130.942566 17.621405 130.974197 35.013454 131.049271 39.009579 131.054382 13.906776 131.067322 314.458282 131.086197 245.84996 141.068817 328.188751 143.049759 170.761032 144.986877 34.234058 146.072021 45.012955 148.02095 42.031021 148.024155 19.676672 151.021362 63.243542 155.05011 52.115101 155.086197 370.864105 157.064651 118.424446 159.103165 13.245872 167.085526 73.929825 168.085388 45.692295 169.094406 47.339771 169.101288 157.748505 180.070633 53.207031 181.048584 18.927164 181.1017 99.486885 183.113907 75.235573 183.121063 79.88887 196.125168 45.538628 197.132553 1135.621582 199.147217 84.860451 207.046631 2613.221436 207.057755 110.791817 207.11673 38.003586 208.12323 51.125214 209.044327 50.046368 209.063995 269.353973 209.13179 544.428833 215.146332 102.67627 221.065384 18.85393 224.381073 20.922905 226.134933 799.008362 235.035065 22.180861 235.04277 792.216309 245.098145 73.03701 246.101212 41.697094 247.08136 51.984032 251.070419 19.730503 261.097473 20.869366 265.09137 72.250237 303.140594 2529.049316 303.162537 19.087347 304.136871 83.530106 304.163574 24.220064 313.127472 275.201813 331.136627 2087.151611 331.1586 32.174469 333.13269 27.37307 461.10498 44.955322 560.205933 1791.025757 560.252563 28.529533 562.238647 41.821388 END IONS BEGIN IONS TITLE=CCMSLIB00016265555 PEPMASS=438.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ravuconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3 INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265555 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265555 SCANS=1623 55.031258 1483.764893 70.041481 5128.210938 82.041138 5373.538086 82.050774 177.199738 84.056671 94.465187 86.01799 63.011116 89.049271 108.806396 115.037094 181.200027 116.050423 1415.638062 127.035805 46444.832031 127.049355 503.750214 127.97921 35.549358 133.010361 400.343597 140.030624 553.60199 141.015091 703.112 154.046127 3428.130371 155.030334 4958.461914 155.148239 23.523348 159.013031 378.149811 160.021759 1699.886963 165.052719 327.437012 169.057236 679.793945 172.019623 102.488708 182.08699 84.939583 187.033783 345.734711 197.052551 1215.781494 204.055054 53.649307 212.037552 21.639801 213.04834 5148.241211 213.065369 19.762543 213.942032 62.691048 214.073227 130.106003 215.063675 9544.641602 215.075592 85.553558 215.088593 71.214409 215.669769 15.757991 216.057831 90.833794 224.063141 47729.71875 224.080688 248.536514 224.508179 26.08724 225.50766 17.899599 225.644424 30.473053 225.988449 21.051279 226.074539 17.426609 321.083405 92.926529 331.069244 72.571457 336.045929 71.252586 339.079407 63.837322 340.079987 33.056702 341.08786 113.341675 351.076355 3349.710693 352.072418 183.210663 355.069305 144.644791 369.0867 12533.398438 369.107788 144.487335 370.137665 12.85702 420.110718 97.003548 END IONS BEGIN IONS TITLE=CCMSLIB00016265556 PEPMASS=325.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DBPR108 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CC(F)CC1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3 INCHIAUX=VQKSCYBKUIDZEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265556 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265556 SCANS=1624 41.531898 13.090599 42.036766 359.615875 54.03653 247.739777 55.019672 247.743118 55.043766 525.607422 55.056412 8106.188965 55.061638 86.764084 56.015068 1168.254883 68.052612 117.586563 69.034851 301.733948 70.055489 92.854088 70.066635 33049.578125 70.076103 346.323486 70.081268 61.576138 70.523285 43.665485 71.025688 68.734718 72.082809 721.992676 83.05088 392.422058 88.056885 1130.614014 97.077751 230.698715 98.060875 18573.289062 98.072266 164.945374 114.091751 2115.953613 115.066948 304.81134 154.123444 1531.830322 172.088547 129.765793 185.109283 486.501587 212.030914 28.541294 212.119415 24372.833984 212.135956 65.733116 212.552139 21.689047 213.390152 27.593626 END IONS BEGIN IONS TITLE=CCMSLIB00016265557 PEPMASS=347.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DBPR108 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CC(F)CC1C#N INCHI=InChI=1S/C16H25FN4O2/c1-16(2,8-14(22)20-5-3-4-6-20)19-10-15(23)21-11-12(17)7-13(21)9-18/h12-13,19H,3-8,10-11H2,1-2H3 INCHIAUX=VQKSCYBKUIDZEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265557 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265557 SCANS=1625 55.05661 79.533936 98.060837 141.018524 205.129333 201.343338 234.100922 345.739746 234.120056 26.390888 300.167053 25.222244 347.186096 498.301208 347.197113 40.529007 347.217651 22.007551 END IONS BEGIN IONS TITLE=CCMSLIB00016265558 PEPMASS=267.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYCLIZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3 INCHIAUX=UVKZSORBKUEBAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265558 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265558 SCANS=1626 29.828201 29.982594 91.054863 71.160172 99.091881 115.579414 115.054008 788.885376 128.061905 1787.681763 128.071472 157.538773 139.054459 117.570816 141.069901 1798.049561 151.054214 2139.456299 151.076416 67.329857 152.035843 53.825829 152.044067 72.129089 152.061996 29261.900391 152.071777 87.834343 152.076401 119.903152 153.304214 30.349339 153.497467 13.019666 165.048676 66.910652 165.069611 22619.457031 165.079361 325.444916 165.084961 153.493225 166.086716 314.518433 166.620895 18.651968 166.820236 43.474319 166.922394 35.59351 167.058609 71.070068 167.067657 39.422718 167.085495 64223.316406 167.1017 466.825928 167.462677 67.979645 167.471344 52.813549 167.665176 17.017443 167.743179 13.079337 167.929474 30.167749 167.980621 18.410372 168.070847 16.676508 168.078903 42.179638 168.098587 113.786186 168.281235 16.707102 168.393372 27.581429 168.871765 28.920868 179.059479 147.906342 END IONS BEGIN IONS TITLE=CCMSLIB00016265559 PEPMASS=554.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160310 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265559 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265559 SCANS=1627 34.178284 72.280968 42.036091 90.392334 43.01897 65.782738 44.052422 100.169235 55.056393 764.299438 55.061172 118.548798 56.051659 497.644135 57.038189 29.403065 67.019379 726.058533 70.067307 856.96106 72.081856 306.132629 73.066338 389.897491 74.062141 253.075272 77.039413 335.35788 79.05542 433.69104 81.070724 93.171417 84.082024 9149.858398 84.093498 88.297653 84.969986 14.256757 86.06076 233.067093 96.082428 493.438263 98.097565 90.322105 102.092537 582.599731 103.054214 56.399624 105.070602 1131.169434 105.081573 38.968525 107.049522 1116.094238 107.059647 40.229164 110.097198 6779.857422 110.108925 166.526993 112.113831 90.600334 116.107101 55.481388 117.172867 13.247476 121.065117 200.346588 128.107605 3208.249512 128.126343 78.101997 133.064804 1757.517456 146.119415 425.128357 150.090042 177.068085 168.081024 140.0466 168.101257 501.916229 176.033447 131.178406 181.088303 57.840092 182.097855 31.459208 183.108566 84.956207 184.110031 45.390911 200.035141 96.060432 204.138565 333.233154 209.083649 39.901993 210.090637 167.418915 217.060013 81.368591 222.148407 10375.988281 222.164047 158.935913 222.186218 55.071655 222.96376 27.704803 223.113876 24.26721 226.085571 392.315857 240.15947 14155.30957 240.1763 61.312984 240.343216 17.508757 241.060043 70.642853 241.236542 21.660988 254.08078 133.771286 255.075089 54.182991 267.09024 198.427063 269.104492 1251.203979 283.071747 760.662231 298.085938 120.062683 298.09436 289.154816 301.082123 647.973022 315.004272 63.101242 315.080627 75.490257 315.097534 29908.996094 315.118042 198.511124 317.098633 36.163914 317.953094 21.346024 387.151886 74.322418 522.214722 84.107292 554.251953 258.550812 END IONS BEGIN IONS TITLE=CCMSLIB00016265560 PEPMASS=576.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160310 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265560 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265560 SCANS=1628 84.08152 303.68515 123.079788 119.882652 222.149323 456.1492 244.126984 323.007935 369.165314 10.490315 576.219788 288.888489 END IONS BEGIN IONS TITLE=CCMSLIB00016265561 PEPMASS=558.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VBY-825 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C23H29F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32) INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265561 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265561 SCANS=1629 27.267879 11.0 30.803556 11.0 32.869736 11.0 35.938305 11.0 38.966152 100.0 43.020195 107.0 69.034348 93.0 69.070847 224.0 69.076065 49.0 77.029213 94.0 80.107002 20.0 81.071365 68.0 93.069595 101.0 95.086456 11.0 96.130714 11.0 105.063232 11.0 107.085152 221.0 110.507195 28.0 111.079269 102.0 112.011398 41.0 121.104919 143.0 123.081535 73.0 129.073471 123.0 135.080032 123.0 136.116989 76.0 137.132187 41.0 139.073837 72.0 145.268295 11.0 149.057709 112.0 158.900452 11.0 179.896133 11.0 181.079849 71.0 187.033035 109.0 188.464142 20.0 203.635086 11.0 211.11203 53.0 217.793335 41.0 220.697952 11.0 221.107727 778.680725 221.114914 113.319275 222.505249 24.0 233.967194 11.0 237.149078 109.0 239.163239 91.0 241.159088 88.0 247.021103 65.0 249.10466 664.0 257.142303 107.0 277.141266 105.0 281.208801 70.0 282.186798 11.0 306.2995 11.0 307.223785 86.0 310.129425 94.0 325.160126 111.0 333.115479 80.0 345.167542 70.0 351.25766 113.0 351.26944 25.0 356.232147 86.0 360.060486 79.0 367.206421 63.0 368.091797 11.0 369.177399 66.0 384.210846 47.0 386.233032 11.0 391.209198 64.0 397.161926 11.0 397.227661 93.0 438.147614 69.0 438.167328 80.0 447.397736 11.0 482.269104 117.0 495.293365 67.0 514.308777 48.0 517.547974 11.0 533.19989 11.0 538.070618 11.0 549.983276 11.0 557.203857 72.0 557.274292 114.0 557.363281 122.0 558.160767 54.0 559.252197 47.0 559.326477 13.0 559.716553 58.0 560.326111 98.0 569.242859 11.0 594.503052 12.0 600.538086 11.0 721.380798 11.0 773.637573 11.0 795.561951 13.0 869.588501 11.0 922.935974 11.0 1083.736816 20.0 1102.490112 11.0 1129.665161 11.0 1146.065063 11.0 1193.107788 11.0 1201.040161 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265562 PEPMASS=536.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VBY-825 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1 INCHI=InChI=1S/C23H29F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32) INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265562 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265562 SCANS=1630 39.025978 52.277275 41.041679 128.837952 43.021614 49.241978 53.040676 57.849827 55.018738 49.745956 55.044807 46.016163 55.056549 2539.750244 56.05151 94.467674 58.067181 2237.350342 59.061623 33.90551 69.03508 256.134735 69.071411 52.515953 70.066399 52.683846 81.071609 110.104233 84.045151 16.725101 86.06089 260.6716 88.076302 1072.242188 97.065926 69.028084 98.06105 376.613037 100.004585 31.166428 112.077896 44.092777 114.056068 164.533188 114.066917 50.003834 121.102226 91.396416 123.044838 51.072048 123.081223 67.586685 126.056175 68.062477 127.035751 1065.83252 130.065674 61.385456 138.05777 66.642303 138.076447 20.630344 150.070709 165.229507 154.086853 85.842361 171.112457 1592.621582 173.054794 37.694866 177.031921 4920.02832 194.059265 55.777962 195.112717 89.71183 200.065857 50.864902 203.047333 41.316971 218.058533 73.933052 220.072784 259.049957 220.081314 34.771107 232.072525 226.766266 237.109726 28.283342 261.104004 27.90975 274.12088 234.093109 289.093597 115.490723 304.112671 54.187115 309.129944 65.327034 318.076324 30.646399 338.082275 1011.239563 338.097321 106.458397 359.108429 39.169254 387.21756 33.961121 402.14505 380.592194 403.128662 63.074928 416.160645 142.545654 423.135223 84.188026 516.178528 67.67054 537.187378 43.425713 537.299622 57.561295 END IONS BEGIN IONS TITLE=CCMSLIB00016265563 PEPMASS=457.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RPR-106541 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1 INCHI=InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3 INCHIAUX=QGBIFMJAQARMNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265563 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265563 SCANS=1631 43.022202 206.756363 55.020412 277.998749 55.05624 704.769958 58.996544 125.063591 61.012791 1148.509644 65.04026 73.707085 67.056206 489.259308 69.072632 137.310059 71.05027 186.411987 73.010941 178.324051 75.028122 272.984528 77.043579 149.569321 79.055588 557.46991 81.071663 490.047302 83.049942 240.630157 91.055367 612.421692 93.070992 367.10498 95.050034 417.430573 95.087578 227.555328 97.065842 297.178558 99.045898 235.828766 101.041191 1205.206909 103.02272 810.657654 103.058876 210.909943 105.070793 722.395203 107.049011 307.242828 107.086792 481.169922 109.044327 102.697235 111.082161 183.211075 113.076523 185.266556 117.070221 419.67981 119.086281 145.679962 121.06546 824.36908 123.028564 122.867271 123.060188 377.689484 123.081085 164.386902 125.040329 157.290085 131.085297 611.434937 133.044418 197.280624 133.063919 174.309998 135.081665 338.067413 137.075241 263.366089 139.055954 229.543381 141.070877 340.472076 142.043961 172.18956 143.085754 470.588684 145.064926 250.705917 145.10289 123.055756 147.060577 185.831802 153.071243 215.089066 155.086212 251.38855 157.06575 134.855164 157.101318 118.036522 159.046799 162.652695 159.080826 442.205597 161.076111 259.969574 161.094635 128.882599 164.093658 96.586174 167.083054 141.927353 169.100662 94.94239 171.080063 556.021545 173.076691 178.799454 173.094727 136.007736 175.074799 121.122513 181.100906 348.034576 183.078659 219.413422 183.116974 122.368042 185.096115 433.850494 187.077805 234.038651 192.091812 154.240479 199.092743 1716.345581 199.110336 208.891739 201.10556 259.27597 203.085953 111.715912 207.081039 263.187775 207.117935 352.715454 209.096756 236.086151 209.132294 646.281433 211.110672 180.963943 213.108505 121.988159 215.125977 214.285385 218.109802 96.60746 221.099457 98.166283 223.110794 210.206039 223.149078 199.72377 225.105942 104.210716 225.127518 300.458679 229.100891 137.352966 231.117935 131.809021 233.131348 424.361328 233.137314 151.303528 237.127563 515.120911 241.104767 251.534454 241.125168 128.709763 243.115723 107.041809 251.142273 1165.283936 255.116364 250.769592 255.14003 179.373093 257.13443 535.975586 261.126282 620.098999 261.166046 169.645386 265.13855 190.052063 269.154999 155.373474 271.148926 686.797791 275.143768 96.125816 279.13858 691.964722 281.133026 407.935059 283.14798 104.240005 285.130371 94.047264 291.118683 133.986786 291.158386 405.347809 293.138367 295.093781 295.147797 140.835922 297.146881 283.386841 299.142792 823.177124 302.145477 238.213516 305.137299 265.535858 317.154358 839.587097 319.152893 576.170715 321.132263 732.553467 327.136505 277.751892 337.152924 148.372772 337.164673 285.049591 339.159119 105.246475 341.137299 246.549973 347.146698 339.893341 367.154449 102.805046 457.221069 4963.575195 459.308929 104.845993 END IONS BEGIN IONS TITLE=CCMSLIB00016265564 PEPMASS=482.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=293754-55-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 INCHI=InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2 INCHIAUX=SGIWFELWJPNFDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265564 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265564 SCANS=1632 77.003929 135.0 77.038628 4399.0 77.049416 15.0 77.614311 57.0 78.50795 41.0 80.948021 26.0 94.849251 80.0 95.049637 224.0 105.045761 108.0 141.00032 379.0 175.063004 169.0 186.911636 11.0 202.048096 204.0 217.180603 11.0 271.867737 57.0 272.049164 1722.069946 272.067169 131.0 272.658142 35.0 324.040802 310.0 341.045776 1392.50769 563.645691 11.0 652.412842 20.0 689.611206 11.0 734.210632 11.0 840.300415 11.0 1197.554443 124.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265565 PEPMASS=453.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GDC-0349 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)Nc1ccc(-c2nc3c(CCN(C4COC4)C3)c(N3CCOCC3C)n2)cc1 INCHI=InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31) INCHIAUX=RGJOJUGRHPQXGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265565 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265565 SCANS=1633 56.048393 118.397087 100.076462 133.221237 133.075882 50.837639 152.106674 69.240044 378.191956 1232.690796 382.223053 88.166435 408.20285 4351.939453 423.248596 426.67868 453.261841 1778.543701 END IONS BEGIN IONS TITLE=CCMSLIB00016265566 PEPMASS=475.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Briciclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22) INCHIAUX=LXENKEWVEVKKGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265566 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265566 SCANS=1634 122.035889 86.74218 123.043358 237.195908 131.048904 57.684647 137.059586 1485.667603 179.071381 72.62822 181.084412 94.39312 184.999924 2803.119141 199.01532 499.696198 217.025879 3971.01001 217.040726 38.173508 243.042389 219.556946 END IONS BEGIN IONS TITLE=CCMSLIB00016265567 PEPMASS=584.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide [CCS=235.07]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39) INCHIAUX=LUZRJRNZXALNLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265567 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265567 SCANS=1635 44.045422 950.30426 56.046597 76.855087 70.06263 366.719025 72.042267 190.531265 82.06337 95.31546 98.060036 152.211731 120.082932 151.138672 130.066971 155.171997 144.082748 52.385151 154.064362 227.491592 154.069778 144.816849 155.072739 232.522781 168.081558 1299.602661 168.092682 71.860428 180.075256 60.583916 180.082809 121.190361 182.097305 349.739014 184.11171 81.112099 194.096985 413.751587 195.096481 65.529587 198.116211 24.541077 209.107742 55.277977 210.091736 1116.99646 223.095154 43.380413 224.124115 49.685177 225.139801 1957.484863 241.137619 21.463543 245.126907 22.78665 253.13559 5598.712891 253.149506 65.063644 270.153381 208.037506 270.163483 24381.216797 270.183807 153.383789 270.447662 18.592482 271.34549 20.075809 271.388702 13.42771 272.161133 87.647484 272.788574 12.675091 286.16452 62.280487 294.165009 1116.897949 297.130219 615.106934 322.163879 1365.223999 441.236359 125.156578 538.289062 1616.100098 539.268188 45.190773 566.265808 58.132122 566.283203 657.260742 584.290161 2848.616943 584.322876 69.493019 585.274841 27.355814 END IONS BEGIN IONS TITLE=CCMSLIB00016265569 PEPMASS=520.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=H5XZ7LKC6C [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1 INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36) INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265569 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265569 SCANS=1637 54.029938 57.459866 67.014572 217.393723 74.037392 747.056091 74.046227 22.107811 78.032455 106.09877 81.068352 48.750324 94.046272 5922.161133 94.057564 169.235123 95.012131 27.869383 96.044098 112.682266 108.061844 86.848007 110.042313 210.372391 111.996078 235.604233 114.072578 20.404028 129.022827 3869.236084 129.029846 65.287018 131.019485 578.555481 132.064301 345.367249 134.077225 70.29068 141.022491 496.380341 148.057404 283.272247 155.002182 366.754395 156.999207 98.255783 159.056412 45.812244 160.059113 189.237259 169.017532 229.037003 177.019211 233.50737 177.058533 140.320343 188.046921 57.763966 188.054993 64.317253 195.032562 1784.059814 197.023239 24.842051 197.029831 218.739471 203.061691 201.961639 205.078018 5410.619141 205.093201 30.834778 205.106735 30.026003 206.07399 29.695599 207.030457 64.982849 209.012375 86.141472 217.075623 84.234879 223.027878 4458.35498 223.039093 37.936108 223.047699 52.3055 231.059265 87.947937 235.028473 218.441605 237.021545 24.354847 271.091125 2043.646362 285.069366 37.316227 287.087646 31.739414 298.057556 100.624359 299.088409 6522.193359 301.085602 107.430367 311.090027 168.580795 315.910278 43.607483 316.072052 1349.016968 318.069244 236.632431 372.129486 20.232536 392.132843 4435.172363 392.15918 32.000698 393.125244 19.109158 393.146027 13.029444 393.552673 12.228605 409.097778 331.156158 409.114624 14.018632 410.105408 19.819878 427.104553 50.956684 439.108917 150.456787 502.133331 591.722534 502.156158 45.672783 520.146484 476.282135 END IONS BEGIN IONS TITLE=CCMSLIB00016265570 PEPMASS=479.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ARQ 531 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1c(Cl)cc(Oc2ccccc2)cc1)c1c[nH]c2ncnc(NC3CCC(CO)OC3)c12 INCHI=InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30) INCHIAUX=JSFCZQSJQXFJDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265570 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265570 SCANS=1638 65.035751 56.474869 67.051285 328.439056 69.067535 121.543892 70.062622 24.165178 71.045746 88.893707 77.03714 88.319817 79.051163 288.546051 97.065338 51.592865 139.055237 46.175625 144.021271 44.489197 149.016174 38.343182 154.987976 42.323669 154.995087 44.29126 161.046204 560.59021 168.057343 22.063112 175.033279 57.117462 203.028625 101.075188 231.020996 1914.015747 231.03894 83.467827 233.019806 378.950439 329.107758 37.182892 350.081329 48.428413 362.079315 37.067444 365.074615 87.660347 365.090851 2570.336914 479.157623 3915.951416 END IONS BEGIN IONS TITLE=CCMSLIB00016265571 PEPMASS=549.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MURABUTIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32) INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265571 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265571 SCANS=1639 84.044617 1213.95752 96.045639 184.558273 98.059685 507.308929 101.070465 317.406952 109.027168 95.233101 116.070763 487.49646 126.055298 591.76239 130.049423 392.275604 138.055023 826.06311 144.066071 931.974243 168.066254 184.292343 186.077408 128.114609 186.112457 734.769836 203.138214 728.479553 203.147049 84.220863 END IONS BEGIN IONS TITLE=CCMSLIB00016265572 PEPMASS=571.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MURABUTIDE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32) INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265572 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265572 SCANS=1640 91.054619 109.378174 209.081635 43.201225 368.179291 348.069031 369.115936 19.145739 511.231049 47.262897 553.245789 33.972893 571.255737 330.16568 571.263245 547.055481 END IONS BEGIN IONS TITLE=CCMSLIB00016265573 PEPMASS=531.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MURABUTIDE [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32) INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265573 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265573 SCANS=1641 25.971785 11.0 30.567554 11.0 40.564934 11.0 71.568787 11.0 261.583984 32.0 261.972778 11.0 273.28775 20.0 278.023163 11.0 371.983337 11.0 386.208557 11.0 437.185303 11.0 470.205322 11.0 477.810089 11.0 488.775879 11.0 710.681885 11.0 805.047974 11.0 856.90863 11.0 1020.997864 11.0 1142.742065 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265574 PEPMASS=492.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Briciclib [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1 INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22) INCHIAUX=LXENKEWVEVKKGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265574 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265574 SCANS=1642 123.043549 212.634659 137.061798 241.128708 169.084473 103.748268 181.085846 166.792831 185.000549 567.049744 217.026382 2133.308594 217.045547 11.530446 925.424377 10.469554 1118.954102 10.530446 END IONS BEGIN IONS TITLE=CCMSLIB00016265575 PEPMASS=483.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PREDNISOLONE HEMISUCCINATE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30) INCHIAUX=APGDTXUMTIZLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265575 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265575 SCANS=1643 36.053772 10.351566 483.202301 411.611389 998.658508 10.648434 END IONS BEGIN IONS TITLE=CCMSLIB00016265576 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Calcimycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35) INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265576 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265576 SCANS=1644 43.020969 105.954941 55.01712 131.949997 57.033802 285.496185 67.054283 946.960999 69.033829 236.511261 69.070068 1049.035889 79.053795 258.59491 80.048859 215.440552 81.070045 557.483948 83.048988 114.771172 85.064163 915.811829 93.069214 1218.366455 94.028778 4975.834473 95.049072 1707.30188 97.064072 200.597183 97.101524 222.265533 106.064926 852.968872 107.085808 1097.876099 109.065186 1186.547852 109.101021 653.214783 111.080818 204.409088 117.069977 80.492416 119.059929 24.905197 119.08532 652.832092 121.066216 288.357117 121.101654 1010.3396 122.059853 288.743713 123.0802 1145.574219 123.116699 135.799896 125.095718 118.01754 132.043472 302.97467 133.102432 471.942749 134.059906 163.675491 135.080383 1236.638184 137.061111 174.564133 137.095886 2235.241211 143.086151 215.843918 147.057617 108.903969 147.114731 193.210632 149.132599 391.740204 158.095779 361.569427 159.116806 684.19696 160.110947 276.812012 161.071228 338.75943 162.092316 166.487656 165.129105 234.202576 171.054855 50.836208 174.093704 184.296707 175.050476 196.465424 175.111557 1026.890869 177.067352 107.39006 177.127106 909.210632 187.149857 309.066406 189.066849 1117.357056 191.082657 264.857544 193.122925 350.539215 195.138336 95.788254 201.103928 250.073013 202.087097 319.100464 203.142319 229.508621 205.158813 223.207428 207.075989 195.694168 214.122818 168.022919 215.04451 136.973236 215.145264 261.575317 217.060974 169.751205 223.169724 94.906548 224.148666 110.616249 229.093964 172.773056 229.132553 303.922333 241.096695 497.787109 245.092529 384.574677 245.126617 108.364388 255.113022 207.865158 257.128326 566.370117 260.165161 544.81366 271.108063 167.84462 273.123474 65.152603 275.137634 599.886536 283.106873 885.413391 285.125305 183.432556 287.175079 262.323944 290.152039 77.587166 299.180542 168.892395 300.197144 510.176483 301.118866 1441.855591 311.139771 471.144501 313.1539 758.000305 318.206818 868.178772 325.156921 1143.460693 325.189697 469.771545 326.173401 329.739716 337.193024 235.470078 339.135712 10.391747 339.205994 917.677734 343.160889 117.022499 343.203735 149.544022 348.179657 84.637207 355.165894 56.792999 355.201141 387.664612 357.218597 949.915283 365.187103 1304.864014 368.161255 91.922981 377.22171 479.617188 383.196503 2478.319824 385.18866 90.173332 393.217865 2360.648926 395.232758 2365.530762 395.276276 64.100121 401.206451 631.607483 403.202179 660.141663 421.213776 2843.34082 421.241547 119.803619 439.224121 1547.207153 442.247253 268.190521 460.256042 317.445007 462.279175 381.581665 470.243042 1389.185913 488.254761 3853.719482 506.264313 2116.927002 524.276184 533.772095 END IONS BEGIN IONS TITLE=CCMSLIB00016265577 PEPMASS=546.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Calcimycin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35) INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265577 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265577 SCANS=1645 21.91164 11.0 31.406853 11.0 51.978935 11.0 67.622704 11.0 74.321236 11.0 94.027039 192.0 97.100731 92.0 111.487701 11.0 121.909416 11.0 137.689728 25.0 138.06041 11.0 172.805344 11.0 177.088821 68.0 219.137665 88.0 234.267761 41.0 269.090027 55.0 299.509674 11.0 300.156921 218.0 333.201569 92.0 340.186523 853.066833 340.19516 127.933174 341.245422 86.0 342.308136 11.0 343.171722 24.0 344.222839 12.0 357.19931 55.0 379.200653 154.0 384.57132 11.0 423.186829 223.0 423.204224 18.0 456.587219 11.0 502.267975 672.327271 503.246307 48.0 504.974213 43.0 508.003418 11.0 546.257263 2380.0 546.278381 73.0 546.296753 23.0 548.019775 30.0 549.053406 25.0 549.46936 11.0 550.942993 13.0 554.946411 11.0 632.659302 11.0 634.588623 20.0 709.928406 11.0 753.081116 11.0 855.419617 11.0 926.322815 11.0 1139.791992 11.0 1159.23877 11.0 1199.256592 11.0 1243.827881 11.0 1266.396118 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265578 PEPMASS=511.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CRS-3123 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(NCCCNC2CCOc3c2cc(Br)cc3Br)[nH]c2c1scc2 INCHI=InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25) INCHIAUX=NNTYBKTXMKBRFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265578 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265578 SCANS=1646 131.049576 317.315979 179.027405 70.175247 207.058624 1813.544556 207.07074 34.087624 208.959824 109.17218 209.967102 622.816528 211.965744 256.20752 224.085251 821.486267 288.886719 893.971313 290.882416 1274.617065 511.964325 102.83783 513.962708 88.646446 END IONS BEGIN IONS TITLE=CCMSLIB00016265579 PEPMASS=342.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2983653 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOc1c(C)c(CSc2nc3ccccc3[nH]2)ncc1 INCHI=InChI=1S/C19H23N3OS/c1-3-4-7-12-23-18-10-11-20-17(14(18)2)13-24-19-21-15-8-5-6-9-16(15)22-19/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,21,22) INCHIAUX=HPSVKKBHHFGZKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265579 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265579 SCANS=1647 39.023628 70.714828 41.038639 295.613281 43.054516 766.613647 53.038582 226.316513 55.018406 79.818626 65.038834 204.430923 67.054237 370.106018 68.013054 75.376465 68.048828 81.149986 69.032623 49.902203 69.069405 68.306664 70.029175 135.051788 71.085114 181.546494 77.038429 463.982513 78.033653 57.631943 79.054146 258.159668 80.049744 526.61554 80.057594 64.660583 81.031303 27.576042 82.064888 839.844543 85.009209 96.173843 92.048996 721.640686 94.064987 4605.941406 94.076111 83.68573 95.038887 73.433418 95.043602 19.505491 100.021889 81.103935 104.049484 243.820007 105.069916 59.845871 106.064308 387.457855 107.073311 1490.645996 107.079521 45.435753 108.043991 1604.805664 109.010208 18.420595 109.051575 856.001831 109.056564 104.69693 110.07457 17.83872 110.990082 33.212116 118.964447 17.145027 119.060135 15444.510742 119.06694 71.057564 119.073952 259.149506 119.086716 39.682526 119.457436 17.216402 119.799492 12.037672 119.912178 20.710466 120.044128 1087.033936 120.050903 75.513191 122.059868 6581.935547 122.06884 39.380791 122.772453 15.186402 123.073265 101.603798 124.022438 72.559181 124.06813 12.165166 124.07415 689.850098 126.037453 1692.738525 126.056602 76.30687 128.032837 24.996798 131.058243 45.242245 135.102463 105.98632 136.022095 195.128479 136.075516 1080.364258 136.091125 41.481171 136.109741 15.201951 137.085907 91.55278 142.032471 112.831314 150.090714 808.638 151.03154 201.121277 151.038345 56.937019 152.01712 821.019531 153.984558 47.634426 154.031921 31756.666016 154.045959 202.725235 154.053864 21.264118 154.061798 18.430988 154.614365 14.572227 154.825699 34.644314 155.417435 31.923372 156.027054 284.722412 164.105896 59.250633 170.083313 62.664898 192.137848 624.801453 193.146133 656.895447 210.147049 113.943863 222.094788 46.601925 222.10202 293.471649 222.110672 39.460075 223.111282 63.654057 224.082642 80.533447 224.110321 6622.532227 224.129883 60.876686 224.161163 16.789856 226.104752 93.983559 236.083847 60.402203 238.09729 644.792114 239.10495 2438.057861 240.103012 116.852638 252.114685 161.820465 266.128723 123.642952 272.085297 1042.395386 272.093628 48.104881 308.17514 165.121628 308.182892 16.271614 309.182983 1458.898438 309.211182 48.915745 342.165222 510.325104 END IONS BEGIN IONS TITLE=CCMSLIB00016265580 PEPMASS=408.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trifluoperazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 INCHIAUX=ZEWQUBUPAILYHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265580 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265580 SCANS=1648 25.317879 45.288052 42.034027 935.690186 43.054138 69.530418 44.050087 177.552795 56.049564 547.466003 58.064968 327.337921 68.050293 90.163879 70.052505 59.727276 70.065125 32305.900391 70.074432 315.145844 70.128708 32.291126 70.238876 12.898628 70.307861 14.272766 70.682365 15.627907 71.061661 138.130112 71.07431 56.147942 72.080879 204.22023 81.045998 67.358734 81.055954 29.539906 82.064941 443.017975 83.060356 418.540283 84.080879 1135.727661 84.087532 59.733765 85.076477 269.552765 86.096451 701.442566 91.053284 75.167915 96.067093 189.286591 96.080513 854.514099 98.083855 4390.577637 98.096382 1521.234863 98.107788 51.761799 99.093544 58.591599 100.113266 100.675423 101.106445 98.696716 106.06662 121.575195 109.07618 99.623856 111.091751 2178.411621 113.099205 32.422321 113.107216 23255.804688 113.113632 61.878372 113.118858 236.797882 113.125412 25.306011 113.191544 14.065834 113.807663 30.188044 114.103668 187.809326 114.174156 14.610127 117.068123 88.198883 124.09964 171.526581 126.115761 48.930405 127.12265 81.227104 131.073135 42.969463 136.022934 56.770508 137.107697 147.370789 139.12326 426.227905 141.138565 13119.032227 141.149094 47.17062 141.164688 36.273209 142.133987 82.403328 172.00386 23.220613 212.052917 32.49017 231.086716 26.001207 239.076828 169.264969 244.059174 61.705189 248.068726 497.435455 262.041351 50.036366 262.049835 426.436737 264.068634 37.685673 267.032959 49.870346 275.091797 66.256256 280.031433 14.833725 280.04007 3044.940674 280.058411 31.709042 292.104034 43.677818 308.071838 834.187866 308.085144 60.701412 348.149506 148.088745 368.160889 424.676453 388.164337 75.09623 408.136383 40.021839 408.171783 5565.931152 408.187836 161.320053 408.195557 69.680946 409.180847 17.279001 409.555939 10.88007 END IONS BEGIN IONS TITLE=CCMSLIB00016265581 PEPMASS=480.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avosentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28) INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265581 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265581 SCANS=1649 79.041336 418.448578 93.033592 74.950043 93.057411 241.986847 105.044342 2360.037109 106.05394 224.207855 106.064163 57.408813 118.052704 729.999084 120.044968 135.13501 123.067955 257.842224 131.05838 231.561066 133.074829 118.834282 134.057938 112.798767 144.055801 85.0382 146.047348 339.905396 148.038391 102.359154 148.050568 261.939178 159.041107 97.618484 160.050552 466.506714 173.045395 121.6091 175.036957 93.087616 175.073792 395.01059 188.081451 240.221542 188.08757 66.879707 190.06134 86.088181 190.078003 106.872101 201.056107 32.500706 201.075867 92.048332 204.076889 71.934685 215.092789 62.012676 216.07756 1181.187622 216.09967 370.514221 217.073746 305.40271 224.080109 142.06163 224.090912 37.546013 236.086014 64.148216 239.093658 81.144394 248.036682 121.071739 250.086075 104.002831 252.077133 79.680557 263.094757 156.157379 275.092163 147.020416 278.074646 88.124542 278.079956 232.233246 278.104126 1316.276611 279.127197 77.265244 281.103088 1416.412476 290.117645 492.275482 292.091431 48.435631 292.119568 946.64563 293.103088 10533.507812 294.074249 76.463478 294.086212 70.710617 294.096222 200.21553 295.12323 199.485275 305.102356 50.556957 307.119324 5824.648926 309.098145 1669.681763 323.114349 834.963013 324.120941 1577.763794 324.145264 68.97683 386.121979 57.537258 416.172211 57.470936 480.134094 10005.248047 480.157654 127.545128 END IONS BEGIN IONS TITLE=CCMSLIB00016265582 PEPMASS=359.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pracinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25) INCHIAUX=JHDKZFFAIZKUCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265582 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265582 SCANS=1650 42.034424 325.030762 44.049717 7961.217285 70.064743 447.396942 70.069038 107.435387 72.050896 55.964573 72.080788 19719.673828 72.089989 357.141785 72.505608 20.829075 72.640907 11.889495 73.074684 34.584198 85.088928 127.034889 86.097191 179.524887 98.096512 248.274643 100.091866 66.881699 100.101295 61.970039 100.111847 52936.894531 100.123878 357.859283 100.197891 34.15868 100.261093 14.291903 100.399536 16.221222 100.808487 14.442654 100.868942 31.963942 100.923325 17.764942 101.036385 30.658413 101.054916 23.772043 101.107513 155.493576 101.501511 14.275915 101.810272 25.479588 END IONS BEGIN IONS TITLE=CCMSLIB00016265583 PEPMASS=372.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NEDOCROMIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26) INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265583 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265583 SCANS=1651 55.018116 54.386425 68.012856 53.183849 68.997177 135.90863 115.053658 138.64798 117.070984 51.262051 127.053291 87.9114 128.062027 190.73233 140.050568 27.812466 141.069748 45.817707 142.075195 59.528152 145.029953 45.142441 147.080658 58.631687 154.064133 163.952225 155.047943 159.941513 156.083054 131.259857 157.056519 88.918434 168.058823 31.399635 168.080215 82.908081 170.059845 43.113514 178.062378 50.493385 182.058685 91.80722 183.046295 115.786621 184.07666 63.32774 185.04657 24.278301 196.078125 61.894985 197.061005 46.436062 201.05014 10.163294 228.058868 63.258793 239.058685 55.821453 252.066208 23.743378 253.049255 20.786644 253.069 61.913261 256.025055 231.441467 270.037292 334.136536 270.073395 216.757309 271.06073 111.82486 274.038483 44.401932 282.040192 53.5923 283.047546 538.803101 284.046143 96.909126 286.070068 60.896431 296.055786 454.726044 298.071198 10580.194336 298.091309 34.75938 299.061279 64.500122 300.080566 48.938915 300.855011 13.830298 302.029419 118.925468 312.085205 51.189831 316.070801 107.555824 316.081909 1529.698853 316.094116 43.614574 326.098358 107.652283 326.105743 86.246078 328.122223 184.290451 344.072296 16.183516 344.077087 757.559448 372.106567 285.852203 372.113037 72.145607 END IONS BEGIN IONS TITLE=CCMSLIB00016265584 PEPMASS=399.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL14088218 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCCCCCCCCCCN=C(N)NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C17H31ClN8O/c18-13-15(21)25-14(20)12(24-13)16(27)26-17(22)23-11-9-7-5-3-1-2-4-6-8-10-19/h1-11,19H2,(H4,20,21,25)(H3,22,23,26,27) INCHIAUX=GFWGWXFBJPWKKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265584 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265584 SCANS=1652 55.054867 967.510193 60.056274 165.843262 69.069923 1217.495972 83.085182 998.796509 95.084946 69.663925 97.101654 391.060455 98.083504 120.281769 116.000839 870.541199 117.997063 558.689758 143.012375 499.918121 161.021469 162.897568 170.190414 494.894623 171.00679 3659.18335 173.003738 196.292038 187.216827 1059.145264 195.184387 282.918121 212.212128 1575.490112 229.238754 4443.327148 399.240112 1242.067871 END IONS BEGIN IONS TITLE=CCMSLIB00016265585 PEPMASS=435.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEXIBULIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(Nc1nc(-c2cc(OC)c(NC(=O)NCC)cc2)ncc1C)c1cnccc1 INCHI=InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30) INCHIAUX=MTJHLONVHHPNSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265585 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265585 SCANS=1653 39.023308 54.327404 44.013981 51.223011 56.05003 197.552582 65.038872 1272.203369 80.049026 44.177952 82.053505 79.121773 83.059837 476.627869 92.049461 17147.283203 92.059357 94.384659 92.65744 16.64583 93.057961 84.781853 106.065231 342.472321 107.060844 175.023071 108.056107 106.788872 118.065468 963.215942 118.071297 115.930626 119.072609 2405.314453 119.087318 22.496801 124.074318 46.914249 132.080246 94.311577 134.044647 72.480026 134.096542 5501.29248 134.106094 100.016518 134.115311 35.863892 134.463348 27.062382 135.05452 69.003319 135.092346 50.60955 147.076065 76.658615 147.081528 89.943306 148.087509 76.725929 149.070465 110.064537 160.086792 125.669456 173.093765 36.116848 185.079773 52.600666 186.090256 619.957397 188.104721 326.944305 189.142883 24.277283 199.075104 57.97633 199.096786 363.275757 214.085388 233.562042 214.098129 69.293831 215.102402 33.521198 216.100586 3278.403564 216.120316 39.216595 216.14772 22.591658 230.116592 108.171173 231.124298 6188.337402 232.109314 83.088593 242.079758 1783.484375 257.103485 20149.146484 257.121979 130.216278 258.963318 11.446963 259.027283 14.918611 271.540222 10.0436 284.153351 37.760502 302.161499 3629.93042 302.190521 33.27087 303.155243 160.178986 320.153625 30.46854 349.190582 96.447098 364.213806 1661.947632 375.16391 206.804153 375.172516 106.52401 390.192719 10045.277344 390.218628 85.823318 435.250458 3598.082031 435.289886 39.525883 436.269958 45.955128 END IONS BEGIN IONS TITLE=CCMSLIB00016265586 PEPMASS=441.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5073099 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2 INCHI=InChI=1S/C17H13FINO4/c18-9-2-1-8(3-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2 INCHIAUX=NTNMAFWBCJVCRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265586 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265586 SCANS=1654 43.018127 74.592278 78.033455 85.127083 79.053825 141.004761 80.049721 98.227646 94.064072 69.437729 96.04377 50.423946 104.048584 75.636543 106.065506 268.555023 107.049683 34.635353 108.08149 127.32312 116.048508 32.712769 119.049286 63.949913 121.026833 56.656677 122.037895 18.476875 122.059181 87.282906 132.042984 22.430183 133.052032 114.709419 134.061127 272.857056 136.041458 40.180408 149.049835 116.380226 160.035141 25.909601 162.054138 649.075317 162.062546 34.949551 162.936844 30.456654 163.062485 31.895058 164.072617 224.253616 176.671921 25.098806 190.050613 611.415222 218.046127 30.130737 220.060165 13035.407227 220.070786 70.009834 220.078201 64.65152 220.515396 19.4034 221.079147 82.325386 222.30542 13.386603 END IONS BEGIN IONS TITLE=CCMSLIB00016265587 PEPMASS=463.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5073099 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2 INCHI=InChI=1S/C17H13FINO4/c18-9-2-1-8(3-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2 INCHIAUX=NTNMAFWBCJVCRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265587 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265587 SCANS=1655 92.117447 11.0 153.978714 11.0 238.026627 114.0 241.043213 126.0 269.024139 103.0 296.003845 20.0 536.972839 11.0 544.510925 11.0 641.944885 11.0 708.848389 11.0 1024.142212 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265588 PEPMASS=365.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lexanopadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C23H25FN2O/c1-25-22(16-5-3-2-4-6-16)10-12-23(13-11-22)21-18(9-14-27-23)19-15-17(24)7-8-20(19)26-21/h2-8,15,25-26H,9-14H2,1H3 INCHIAUX=AMXGKMSRYLZAEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265588 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265588 SCANS=1656 65.039352 172.785507 77.038437 826.17572 77.047302 33.358505 79.054939 173.614777 83.029762 113.69355 91.054115 3222.571777 91.063484 147.810486 103.054985 251.569565 105.069153 158.427124 108.036697 40.029774 109.044456 76.800636 115.054054 1549.322388 115.062088 40.560413 115.070381 40.449463 116.062004 167.149841 117.069572 715.700439 121.042274 27.745581 122.048058 36.318119 124.055878 175.774414 127.053543 298.064941 128.061401 768.538208 128.0746 13.954515 129.065399 77.320602 129.069778 1549.971191 131.085739 504.155273 133.043411 131.515305 135.04863 104.833847 135.059235 183.491562 141.069672 265.190125 142.065277 97.412094 143.085907 322.871735 145.064316 65.179245 146.038696 48.174061 146.052704 72.556702 147.059662 172.099808 148.055847 1947.285034 148.068619 34.729324 148.077362 28.434986 149.064224 166.14035 150.034378 43.255974 150.07045 498.00769 152.060806 193.181396 152.066177 43.936268 152.075897 39.039871 153.069443 1224.468872 155.061234 72.697906 155.085449 8458.730469 155.097977 39.53735 155.265289 12.027424 157.101562 290.28479 160.055756 38.414955 161.063721 248.086807 161.071228 64.422318 162.032562 23.356316 162.071365 4221.774902 162.081085 83.887245 163.068802 97.300652 165.06636 22.323965 165.07074 290.603149 166.076813 306.847809 167.091873 13.907074 174.066132 11.192289 174.071106 547.18811 178.065826 601.474487 179.086472 53.564396 180.079971 22.988443 180.083054 254.734161 181.101822 506.909668 182.089081 11.113335 185.061813 102.632683 186.071396 679.639099 187.081802 27.576859 192.082123 1071.463989 197.064026 60.069206 198.064407 33.373684 198.071442 1133.404907 200.088867 152.209183 204.082962 54.640926 205.103928 37.890747 206.102051 57.597385 210.07045 90.409386 212.079712 19.406286 212.086731 2057.560303 214.103577 89.140633 216.080566 74.097946 222.072128 70.203682 223.079239 210.192932 224.078323 42.811111 224.0867 497.090851 225.095627 914.32666 225.10437 17.26605 229.089966 12.66392 236.088104 125.8013 238.102448 470.969482 243.104462 115.121773 256.115173 32.89489 261.095032 47.578732 272.086121 11.235623 273.094849 60.164593 274.098358 58.389153 274.104736 145.048615 286.103455 171.934708 287.110565 1528.821411 288.113098 35.993084 289.112305 38.811096 296.147064 10.1173 300.115692 68.34922 300.121918 17.835213 301.125671 590.533508 314.134918 140.953827 316.149628 5213.179199 316.167145 22.96904 317.171387 71.878929 334.148529 27.769609 334.160095 2426.840332 334.187927 57.000546 END IONS BEGIN IONS TITLE=CCMSLIB00016265589 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UP 5145-52 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O INCHI=InChI=1S/C20H20N2O3/c1-15(23)25-13-6-5-8-17-14-16-9-7-12-21-19(16)22(20(17)24)18-10-3-2-4-11-18/h2-4,7,9-12,14H,5-6,8,13H2,1H3 INCHIAUX=JYVIMETTWDHLFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265589 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265589 SCANS=1657 43.018051 181.147781 51.022034 48.011173 63.022907 105.919067 77.03923 156.204849 89.038605 709.304077 92.049377 35.151051 102.033546 70.684357 104.049164 200.414825 116.049149 1626.515625 129.043259 102.678963 131.059525 197.420532 143.059647 121.090782 143.072952 20.644184 159.053879 55.093323 168.067612 188.423141 173.070358 37.373142 180.08078 155.779099 181.07666 113.684868 192.067978 28.288513 205.076782 77.50605 206.083008 513.26947 207.091278 2520.339844 211.086746 45.060394 219.089981 64.235489 223.087067 111.210052 234.078583 383.43869 234.090637 52.536358 234.114944 39.504772 235.076782 53.485912 235.086502 11353.293945 235.100616 36.756191 235.107574 13.6579 236.08577 57.696938 236.099899 16.421396 236.335464 14.536085 236.381744 39.306244 237.10025 190.621948 237.11293 26.967546 249.103134 193.024841 249.137436 98.088776 261.101135 97.328545 277.133484 10734.713867 277.152527 47.02203 277.15979 20.673948 278.713013 21.834564 295.143829 2701.951416 337.154297 418.499146 END IONS BEGIN IONS TITLE=CCMSLIB00016265590 PEPMASS=570.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Darunavir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32) INCHIAUX=CJBJHOAVZSMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265590 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265590 SCANS=1658 371.161896 33.330765 396.169769 42.61245 397.156677 34.358421 414.183411 246.66893 414.204102 21.143764 440.160553 111.004822 440.17514 20.458773 570.212158 25.052803 570.225525 1975.717773 570.248291 17.103258 572.214844 17.981886 572.22229 145.385834 END IONS BEGIN IONS TITLE=CCMSLIB00016265591 PEPMASS=350.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Silmitasertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1 INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25) INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265591 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265591 SCANS=1659 127.018089 240.797714 128.049103 28.336914 131.022797 41.298759 140.049759 104.80024 152.049698 684.22052 167.060364 244.443268 177.045151 199.722809 179.05954 464.093933 179.068192 38.878513 195.053635 123.709717 196.037231 63.162876 205.038086 90.003777 223.050415 978.069885 241.06102 77.804375 304.064301 81.744202 306.080536 186.481262 314.086304 64.946106 314.092468 387.109924 349.913635 29.69005 350.051361 85.934471 350.068909 7474.313965 350.08139 77.112389 350.093201 36.34169 352.065796 683.94574 END IONS BEGIN IONS TITLE=CCMSLIB00016265592 PEPMASS=345.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=medrysone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3 INCHIAUX=GZENKSODFLBBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265592 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265592 SCANS=1660 41.038383 75.400787 43.018238 1821.022583 55.017815 267.729431 55.05479 360.502319 57.034176 49.884533 65.035141 68.797539 65.042999 74.126579 67.054565 619.549194 69.03363 54.124302 69.069649 599.279785 71.049423 312.827515 77.03949 240.777771 79.054077 721.441528 81.069016 662.780334 83.050018 544.839661 85.064499 958.394104 91.054344 1378.675415 93.069763 903.265503 93.080894 29.120495 95.085052 1040.308472 97.054436 97.775734 97.064682 7312.598145 97.07341 100.606842 99.042778 62.377701 104.060074 80.613205 105.06971 1293.446899 107.049446 222.058334 107.08532 1270.254761 109.064384 314.328918 109.101601 338.994202 117.073372 198.546219 119.085167 1254.746094 121.060326 115.744705 121.064835 257.438629 121.101242 358.124054 123.080559 1739.890869 125.096504 129.538742 128.061417 105.910172 129.069855 357.955292 131.085724 341.921692 133.100769 1100.384399 135.07991 1689.752563 135.116913 174.978104 137.059372 90.765366 137.096039 2514.436279 143.083191 247.440826 145.101746 582.020752 147.08252 115.707352 147.116821 355.603882 149.09584 129.934784 149.132706 162.695892 151.11348 187.002853 155.086151 99.082947 157.100723 268.180878 159.080429 141.407806 159.118561 539.33551 161.095795 254.765503 161.132523 467.983063 163.113129 181.41954 168.089752 93.83683 171.079132 83.769341 171.116837 270.744965 173.095383 86.057343 173.132156 331.625488 175.147919 88.024635 177.12793 394.090607 181.101624 92.010887 185.130737 281.688477 187.110199 115.106926 187.146683 117.929382 189.128723 403.990143 191.143143 173.67659 197.134018 226.734741 199.148727 304.959534 201.166809 186.818481 203.146805 227.737564 211.147934 141.440811 213.165375 217.549911 215.14241 115.827759 217.168045 39.804478 225.124802 139.228149 225.164627 214.410812 231.176102 77.183701 239.177521 83.533295 241.199829 74.051239 243.174667 177.83223 245.189606 83.857956 251.178177 172.111526 253.155045 34.404209 254.162247 83.118584 257.149994 162.526657 265.193359 143.825745 267.212036 136.854996 269.190887 229.544586 275.164825 150.98291 283.209412 51.604 285.22522 233.91571 309.221802 118.297058 327.230286 403.060577 345.243744 226.630493 END IONS BEGIN IONS TITLE=CCMSLIB00016265593 PEPMASS=400.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bmy 42393 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 INCHI=InChI=1S/C25H21NO4/c27-23(28)17-29-21-13-7-8-18(16-21)14-15-22-26-24(19-9-3-1-4-10-19)25(30-22)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,27,28) INCHIAUX=AZZHJQQOAHWBPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265593 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265593 SCANS=1661 55.017937 378.498322 65.038391 101.262985 77.038544 4776.217773 77.048431 44.799789 79.054878 994.509277 87.731651 48.164017 91.054466 3084.628662 93.069565 179.244965 95.050583 149.117493 103.054131 76368.46875 103.066719 1557.31311 103.69355 13.884034 103.731941 21.44326 104.049629 2836.073242 104.520844 11.985481 104.798813 34.810314 105.033226 9389.200195 105.045029 345.614044 105.069786 3582.078125 107.048698 8895.0625 115.053055 542.764465 116.062531 243.907928 117.036171 103.713501 117.069344 1200.576538 118.077339 122.807312 119.048431 252.377563 120.055939 310.724579 121.064743 3035.145264 128.048828 845.984131 129.067322 200.750168 130.064789 7537.021484 131.048264 1934.681274 132.043915 672.442993 132.080658 84.636078 133.064407 3372.134277 142.061844 108.207779 145.064346 1235.557739 149.05838 644.826294 151.053787 264.052063 152.061951 2822.138672 158.05954 405.780487 159.044998 102.587646 160.075119 342.525208 161.059189 7293.408203 161.129547 27.000929 165.054199 4468.902832 165.069321 3319.371338 165.081802 24.060118 167.08548 12627.474609 172.07608 221.382675 177.070129 1615.613037 179.070709 463.145203 180.091232 319.740082 191.070648 195.870209 193.089157 606.352539 194.096298 1294.731201 195.08049 4782.825684 206.096512 4418.972656 207.081421 451.216705 209.097015 488.82666 218.096512 81.41481 219.103745 234.56398 221.096542 217.826569 221.123413 90.237892 223.096283 192.196381 223.113541 307.836517 232.111862 164.805359 234.091705 5905.831055 234.109543 85.752777 235.099045 7525.290039 235.108826 335.608185 237.951508 29.85792 246.091278 388.053558 247.09906 1891.157715 250.122299 15.099638 276.102783 79.100227 282.127258 87.031342 318.131195 167.168167 324.13739 306.929443 326.155701 290.607544 336.136658 706.797302 340.131256 1032.519165 340.146973 85.644211 341.14032 4765.039062 342.131165 77.582718 354.149994 5760.099121 382.141144 821.590332 400.154419 36801.347656 400.178436 88.249428 401.295074 26.818792 401.465759 38.484146 402.185944 57.705116 END IONS BEGIN IONS TITLE=CCMSLIB00016265594 PEPMASS=466.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JI-101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1 INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29) INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265594 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265594 SCANS=1662 80.049591 2080.482422 91.042122 314.770325 95.060097 114.179626 105.05909 55.558655 107.060081 2942.580078 108.044022 822.069031 108.06813 12423.489258 108.08004 174.625015 108.087982 28.434143 109.064133 120.793655 123.067619 3351.075684 131.060333 109.877686 132.067886 4846.427734 142.951431 50.587238 158.047409 478.830292 171.055481 111.618996 185.956055 254.858322 186.96225 4031.999756 188.960846 1497.2146 200.978104 117.463638 201.986176 8417.96582 202.001389 93.768143 202.063446 10.685619 202.983948 164.597488 203.984528 4345.211914 205.076721 73.98481 220.08638 92.311317 237.099472 47.518375 237.113403 1995.359253 237.123672 133.639633 237.130905 35.145229 239.067749 29.268162 239.129593 1337.247192 248.080536 124.194145 264.868256 13.825096 265.086395 20.983828 265.108551 13609.744141 265.129456 27.248516 267.385681 13.031229 308.038361 23.293379 466.089478 138.049072 END IONS BEGIN IONS TITLE=CCMSLIB00016265595 PEPMASS=358.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinacalcet [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12 INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3 INCHIAUX=VDHAWDNDOKGFTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265595 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265595 SCANS=1663 77.038879 386.049469 115.054367 880.926147 127.054535 521.971069 129.070404 819.068909 153.06929 1284.446777 154.086884 85.790108 155.085251 14355.489258 155.098434 50.831116 156.063324 81.20266 156.104385 50.741863 159.03952 255.095322 184.093689 101.745476 204.097427 251.03862 END IONS BEGIN IONS TITLE=CCMSLIB00016265596 PEPMASS=438.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=367273-07-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl INCHI=InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30) INCHIAUX=PNAWUIKCVQSLFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265596 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265596 SCANS=1664 69.069321 98.429024 81.069038 75.498688 93.066109 34.283913 105.07058 46.820583 109.100922 135.750397 111.115181 94.821114 121.10083 98.678101 222.083206 380.091187 265.098755 12002.853516 382.065094 92.607384 END IONS BEGIN IONS TITLE=CCMSLIB00016265597 PEPMASS=406.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taltirelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29) INCHIAUX=LQZAIAZUDWIVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265597 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265597 SCANS=1665 58.029129 1018.069946 70.028831 884.815369 70.065056 11086.817383 81.044258 261.982391 83.060219 1647.693848 85.039307 236.571625 86.060356 85.188873 93.044464 1600.80127 95.060524 172.682556 101.0728 130.62384 110.071266 20908.181641 110.084587 128.009369 111.055702 89.479607 115.086617 4345.006348 120.054733 73.85051 127.050598 650.466675 136.050323 630.932556 148.050964 201.527725 155.045547 273.973267 162.065002 401.881042 166.062454 391.94577 190.060516 437.621857 207.088699 98.918747 219.086945 243.149734 221.103043 170.000656 233.066391 697.951965 234.136459 171.642593 264.1091 10174.757812 264.128235 116.184593 292.103424 4071.710938 361.162842 73.901306 406.183685 581.673401 END IONS BEGIN IONS TITLE=CCMSLIB00016265598 PEPMASS=275.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ensulizole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(O)c1cc2c(cc1)nc(-c1ccccc1)[nH]2 INCHI=InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18) INCHIAUX=UVCJGUGAGLDPAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265598 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265598 SCANS=1666 53.038322 221.78392 63.02177 146.926086 64.030907 330.809906 65.038651 413.097504 68.013496 125.645004 79.040794 230.5914 80.049225 502.697815 81.033463 420.975647 90.033203 296.341187 90.046516 464.813019 91.041862 1653.121948 91.053879 179.526413 104.049232 764.712769 108.04409 387.407806 130.064468 101.337936 154.062607 205.867432 166.065735 625.863098 169.070038 92.185219 182.082932 238.495529 193.076019 1874.564819 194.083389 10252.418945 195.078552 188.91214 210.082199 247.532074 211.0867 1094.574341 275.048737 19430.974609 277.043427 178.646637 END IONS BEGIN IONS TITLE=CCMSLIB00016265600 PEPMASS=465.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=demeclocycline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12 INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31) INCHIAUX=GUXHBMASAHGULD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265600 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265600 SCANS=1668 98.060013 4157.126953 98.071014 42.598114 124.036903 81.781456 126.054558 713.024475 146.980392 14.525686 154.049896 3042.23877 260.019165 56.577438 261.032532 589.224121 277.01947 78.133972 277.025818 256.347656 287.013153 278.211029 289.026398 2816.593018 291.02066 327.187317 301.022888 83.057755 341.024078 508.589752 343.023132 61.372086 367.00235 234.348495 368.997192 102.228043 369.018036 210.389481 385.010681 304.518127 412.055084 365.087891 430.06839 4626.542969 430.096832 109.931091 448.078461 2135.241699 448.102631 103.421837 END IONS BEGIN IONS TITLE=CCMSLIB00016265601 PEPMASS=411.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JNJ-42165279 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c(Cl)ccnc1)N1CCN(Cc2cc3c(cc2)OC(F)(F)O3)CC1 INCHI=InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26) INCHIAUX=YWGYNGCRVZLMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265601 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265601 SCANS=1669 51.02354 245.432907 56.048855 461.564514 66.034019 137.009155 77.038536 1075.219849 84.067879 309.312744 85.07637 888.045776 85.451454 59.481258 91.029129 490.441833 99.994545 441.13504 101.991783 145.079254 105.033485 2324.500977 111.993034 269.76825 119.023552 854.84491 121.040245 360.341919 134.048569 65.597137 137.032654 156.040909 147.053986 57.215164 148.049255 170.422028 155.000671 38591.792969 155.931778 27.627182 156.997559 5298.004395 171.025116 13418.157227 171.038193 71.774818 171.048477 63.245209 257.109833 3890.494141 355.121185 249.76738 375.126099 1354.33728 END IONS BEGIN IONS TITLE=CCMSLIB00016265602 PEPMASS=448.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lebecel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCOC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)O INCHI=InChI=1S/C21H21NO10/c1-22-4-5-28-21(25)11-7-13(27-3)17-19(32-9-30-17)15(11)14-10(20(23)24)6-12(26-2)16-18(14)31-8-29-16/h6-7,22H,4-5,8-9H2,1-3H3,(H,23,24) INCHIAUX=FLPWBBIYOXDGSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265602 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265602 SCANS=1670 43.041611 157.793823 56.049961 284.9505 58.065239 17676.734375 58.073181 202.164856 58.841587 19.255676 59.061775 132.874207 74.060364 407.925751 76.075691 3316.712891 129.068085 190.938232 131.04805 84.154633 141.070511 162.793823 155.049255 197.942322 157.063843 230.422791 171.081421 73.181427 183.041992 200.006134 185.058884 480.348785 199.038147 216.965027 211.037949 195.0495 213.055222 415.511139 215.069016 51.230927 228.042709 201.584595 241.051407 393.486816 255.028809 102.614441 256.037323 279.47229 271.060699 418.624878 271.068726 137.569031 284.032593 80.769073 298.048157 115.696869 299.0513 650.664734 314.041595 3473.797119 328.05072 86.204132 329.065552 38835.382812 329.087128 173.222748 330.085419 162.725601 330.170441 37.204132 417.07959 186.010223 END IONS BEGIN IONS TITLE=CCMSLIB00016265603 PEPMASS=431.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CJ-040714 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21 INCHI=InChI=1S/C23H34N4O4/c1-17(2)26-19-5-3-4-6-20(19)27(22(26)29)21(28)24-15-18-7-11-25(12-8-18)16-23(30)9-13-31-14-10-23/h3-6,17-18,30H,7-16H2,1-2H3,(H,24,28) INCHIAUX=OMZWFGGPQLRSMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265603 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265603 SCANS=1671 39.023857 97.741127 41.0396 364.000702 43.018593 742.525269 55.018276 274.934235 57.034752 169.98317 67.054482 4578.985352 67.061775 56.880733 69.070221 2980.376221 69.076775 123.900314 69.662079 20.877295 77.040863 197.781097 79.047867 60.01849 79.054131 2010.643433 81.069237 69.830139 82.064957 134.398895 96.080833 184.154663 97.045891 52.967674 97.064949 11184.054688 97.072395 184.438553 98.095963 215.198715 98.248062 31.900503 99.080292 381.057861 108.07962 132.909531 110.058975 60.341194 126.089981 91.196472 135.055389 221.524933 139.085815 437.091248 141.103104 317.886688 153.101608 634.027161 177.101456 134.280441 207.148575 157.828583 237.159698 16601.076172 238.441101 18.13909 255.169815 18268.248047 255.190292 62.435234 255.982788 14.154495 256.191406 96.755783 431.265747 223.022675 END IONS BEGIN IONS TITLE=CCMSLIB00016265604 PEPMASS=464.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=913842-25-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N=c2sccn2COP(=O)(O)O)cc1F INCHI=InChI=1S/C17H20F2N3O6PS/c1-17(2,3)8-13(23)20-14-11(18)6-10(7-12(14)19)15(24)21-16-22(4-5-30-16)9-28-29(25,26)27/h4-7H,8-9H2,1-3H3,(H,20,23)(H2,25,26,27) INCHIAUX=MSWIQSFUBYCFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265604 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265604 SCANS=1672 57.070335 317.222626 58.996037 40.36375 71.08519 91.041588 86.006294 175.903442 108.025826 99.664574 113.017456 314.17215 128.030273 273.70816 156.02533 12083.738281 156.03537 57.064877 157.023895 25.27392 238.024338 3783.775391 238.035599 66.925545 239.021088 57.769333 239.418823 11.782237 240.018265 145.220932 254.09964 972.665405 268.034943 5068.603027 268.046204 102.252602 269.021576 40.258755 270.032867 80.12471 336.096649 1381.257812 337.116974 39.263611 366.107483 3666.132812 368.278442 29.305431 END IONS BEGIN IONS TITLE=CCMSLIB00016265605 PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRL-52656 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1 INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2 INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265605 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265605 SCANS=1673 42.034729 214.130585 44.049843 1196.991089 44.055084 109.558075 53.040157 49.29401 55.054661 975.473816 56.049831 1012.888855 68.049767 32.929478 69.069992 600.817322 69.079086 48.773163 70.065163 2587.949707 70.076485 29.598305 72.08374 93.641548 77.038254 35.285133 79.05423 729.485962 81.070053 1945.170654 81.077179 81.010841 82.435211 33.841763 84.080933 211.062103 84.085304 74.505066 85.086029 65.474739 96.081039 324.964813 98.043297 24.161005 98.096436 30145.6875 98.107758 268.13916 98.307121 10.881574 98.841225 23.920212 98.957253 27.855133 99.093056 135.378754 99.246811 17.376131 99.323593 28.88245 100.112381 86.056313 109.044739 614.466736 110.095917 75.132828 119.030716 70.828362 133.044861 49.861217 139.035156 124.830154 153.049988 65.100967 159.04126 9051.487305 159.050705 65.434166 159.058899 112.574158 159.062744 20.740616 159.157837 18.61647 169.171097 126.449745 200.067947 198.966339 284.058838 27.761387 284.072479 57.090721 284.08902 37.107197 284.104919 78.335678 284.126343 72344.140625 284.146118 1263.474731 284.269775 11.502137 284.343933 14.416893 284.614349 52.336273 284.624756 98.130173 284.82486 15.669295 285.089325 12.039113 285.143372 47.851933 285.23938 11.181287 285.304016 31.621664 285.388367 18.366938 285.447449 18.904501 285.457336 20.465063 285.5271 11.512075 285.536957 15.033094 285.573456 13.27298 285.611267 29.090586 285.991302 71.435989 286.079163 11.647903 286.135162 171.634323 286.376434 11.304492 355.195709 209.750931 356.196411 31.149149 356.203247 62.749062 END IONS BEGIN IONS TITLE=CCMSLIB00016265606 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CEB-1957 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1 INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3 INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265606 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265606 SCANS=1674 41.039677 43.325768 43.018242 113.51889 46.065048 257.697845 53.038166 35.715656 55.054127 183.7789 58.065289 5772.36084 59.048862 183.524841 65.0392 232.967224 67.054176 543.41864 69.070259 223.536545 71.072762 411.019745 77.038521 480.518188 79.05442 1359.939453 81.070061 6023.755859 83.086296 345.625061 84.079483 98.584862 85.01049 2530.993652 85.023422 128.666183 85.064102 279.944611 86.096626 3750.574463 91.0541 945.663452 93.07003 2000.58606 95.086037 191.150101 97.01078 5880.832031 97.022392 54.975552 97.027031 70.720383 97.066452 379.137177 99.080452 634.928772 102.09214 76.681427 103.054451 342.003143 104.033707 26.455763 104.106903 21889.169922 104.11779 176.598419 104.734375 33.1796 105.044815 46.581127 109.011757 136.939255 111.025894 865.067078 111.080231 87.954208 113.005531 2318.604736 115.053612 81.642738 117.070839 140.752045 121.046852 45.252823 121.064644 1360.00415 123.025963 339.322845 125.0056 1555.283813 128.062698 209.881027 131.082596 150.100922 135.025772 1099.084351 139.074677 685.11145 141.000977 1564.711426 141.692184 37.14687 143.016251 756.227966 143.08493 272.1026 145.101532 148.314392 149.042633 342.815216 177.073563 4836.263184 177.92038 10.918486 189.083984 59.762859 189.090469 35.602665 195.084946 243.707657 205.068649 271.370361 223.080261 877.213623 END IONS BEGIN IONS TITLE=CCMSLIB00016265607 PEPMASS=417.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RP 70676 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1 INCHI=InChI=1S/C25H28N4S/c1-19-18-20(2)29(28-19)16-10-5-11-17-30-25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27) INCHIAUX=UUPITLNVYVCTFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265607 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265607 SCANS=1675 35.9991 33.501381 39.023724 569.066406 41.039387 1105.676636 56.050045 350.56073 67.054001 150.514633 68.049606 231.431534 69.069969 3939.743164 69.080643 24.542561 70.064903 85.01181 79.058792 119.056908 82.065025 124.468498 95.061867 80.715118 96.068596 117.361206 97.076103 9788.621094 97.086487 166.55455 98.073204 83.351715 109.076385 4873.644043 123.092354 177.249283 137.1073 96.441063 165.070328 90.82946 165.138626 24209.169922 165.153656 125.549438 165.513062 11.691751 165.769073 28.658209 166.23317 14.486271 166.686417 15.439828 194.09523 143.83548 221.104279 52.578495 253.079681 566.376709 253.09198 34.886475 321.1427 270.800598 END IONS BEGIN IONS TITLE=CCMSLIB00016265608 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BNC105 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)c2c(C)oc3c2ccc(OC)c3O)cc(OC)c1OC INCHI=InChI=1S/C20H20O7/c1-10-16(12-6-7-13(23-2)18(22)19(12)27-10)17(21)11-8-14(24-3)20(26-5)15(9-11)25-4/h6-9,22H,1-5H3 INCHIAUX=RADMJHVVIZTENA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265608 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265608 SCANS=1677 43.018379 78.396545 45.033897 46.026173 51.02335 41.909676 53.037853 79.413284 55.01849 42.526165 65.040398 21.477734 69.032013 46.031471 77.038651 876.222595 78.050743 47.160217 80.058891 79.987869 81.033524 413.815704 81.069832 97.608162 89.039261 63.507343 91.054672 651.786621 92.024605 106.84301 93.069977 184.003296 95.049492 141.467438 96.057106 260.227997 103.054474 531.694519 105.032829 76.015732 105.044601 40.090191 106.041245 5142.214355 106.051544 98.527763 106.057426 40.929073 109.027794 96.973938 109.063293 68.108963 121.028732 83.066284 121.064278 673.792297 124.053162 120.741203 131.048782 37.887222 134.035583 1874.283936 135.046906 53.418541 137.023865 200.103973 137.059921 102.306084 139.076279 133.275787 139.082703 10.344718 147.005981 40.305103 147.04538 35.051365 148.053299 22.526392 149.059631 2576.669678 149.073029 51.524162 151.039276 45.393219 152.046677 391.66153 152.055954 25.226738 162.031235 1345.812866 167.069809 300.920227 177.055084 290.881348 190.026291 1404.629395 195.065338 1194.723389 205.049728 12638.819336 205.068268 68.561134 205.865952 31.353613 206.096588 13.125659 206.104874 11.166154 206.148727 20.320368 206.327591 14.390539 211.039032 55.890621 285.112488 35.16964 287.088989 42.610565 309.075806 51.250942 313.109039 50.851776 315.095642 15.533923 326.083038 18.974274 327.085907 32.041748 343.080231 30.477192 343.110413 43.077351 END IONS BEGIN IONS TITLE=CCMSLIB00016265609 PEPMASS=548.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Darunavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32) INCHIAUX=CJBJHOAVZSMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265609 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265609 SCANS=1678 55.054527 163.427353 57.043663 49.839314 57.069611 444.616638 67.053642 473.593903 69.033531 7549.216309 70.231407 22.438927 85.064812 205.738739 92.049126 785.798706 108.044785 662.881897 113.060043 1306.692871 113.106438 40.308556 120.080421 425.996643 146.096664 155.435104 156.011337 1626.987549 158.009979 54.31218 202.161102 97.107124 218.154114 22.046095 241.100616 315.072388 245.16774 66.552216 393.207245 130.502304 END IONS BEGIN IONS TITLE=CCMSLIB00016265610 PEPMASS=420.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACAT-IN-1 cis isomer [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32) INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265610 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265610 SCANS=1679 40.415966 31.908215 77.038933 157.783417 79.054153 2665.537598 81.032539 723.511292 91.054062 8722.368164 103.054825 1283.707031 106.065033 23302.666016 106.085342 49.618359 106.83683 31.585344 107.049034 11748.087891 107.494438 17.966988 115.054108 42880.175781 115.066544 400.200195 131.048843 17469.779297 131.060318 185.78775 132.242218 18.033012 134.06015 7989.985352 152.061768 380.904205 165.069244 1932.410034 166.077438 4048.564697 167.048767 80.941231 167.085388 6479.794922 167.108017 112.813179 178.075043 89.13205 179.085678 726.957825 181.063309 402.603088 181.10141 6574.275879 189.071228 100.809181 190.0755 500.97348 191.085129 2887.833008 191.968491 32.966988 194.072281 5617.758301 207.08165 99.750404 209.068604 78.62561 209.096451 49723.441406 209.115082 340.162689 209.989777 33.012878 210.12883 12.460547 210.268768 29.717394 210.296112 39.730274 212.107025 5649.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016265611 PEPMASS=442.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACAT-IN-1 cis isomer [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32) INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265611 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265611 SCANS=1680 35.825745 25.0 47.325611 11.0 55.054607 98.0 69.034081 76.0 81.068733 21.0 94.299988 20.0 97.065277 82.0 101.059067 86.0 106.779144 11.0 113.060463 128.0 119.08213 83.0 121.097565 97.0 123.115967 113.0 154.602005 11.0 155.071045 106.0 168.182846 101.0 194.072571 137.0 273.189209 131.0 303.671906 11.0 317.488373 11.0 344.307129 62.0 347.986023 11.0 358.170319 58.0 399.738708 11.0 442.178619 1117.037476 442.349152 26.0 444.088379 37.0 444.859894 22.0 482.635071 11.0 539.916992 11.0 974.731628 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265612 PEPMASS=402.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flavopiridol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1 INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3 INCHIAUX=BIIVYFLTOXDAOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265612 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265612 SCANS=1681 42.034325 3253.631836 42.043221 16.67783 43.054348 129.011902 44.050095 3365.894287 44.638367 18.507898 68.049324 100.641975 70.003159 41.505245 70.065094 20427.787109 70.073792 347.095001 71.049179 634.356873 71.062172 97.005295 79.018341 97.727562 81.032539 85.240204 81.058365 83.803543 82.065445 126.695335 84.080849 252.329819 91.017693 260.729797 94.06469 430.819946 95.047981 273.904297 96.080864 1248.077148 105.071678 69.64476 107.049843 96.823807 112.075737 73.698425 114.092545 859.650757 131.049377 112.212219 137.015564 257.615143 138.994797 779.426086 145.027023 155.440262 149.025238 91.258125 149.058731 219.208633 165.018127 364.08847 177.017899 209.036835 177.055237 128.623535 191.036697 137.075089 205.048996 316.537872 222.117157 210.173904 248.089401 950.194031 301.027283 957.856018 302.034607 114.581436 303.024048 271.950165 313.019012 65.76088 313.06311 80.140938 327.041321 1556.987305 341.057922 16688.605469 341.081665 95.49086 353.056244 336.53183 354.065155 48.501011 384.10022 1578.660767 402.109619 2582.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016265613 PEPMASS=409.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NPS-2143 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1 INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3 INCHIAUX=PZUJQWHTIRWCID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265613 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265613 SCANS=1682 22.593767 22.307804 39.023567 41.018871 44.048981 25.436909 47.601124 12.000787 53.038704 46.965614 53.595566 32.120079 55.054459 1806.855103 55.065491 25.184694 56.049629 4449.740723 56.056461 197.675064 57.046513 70.764282 58.065739 71.693352 70.06588 51.014893 74.060165 294.772858 82.027916 32.283325 90.033501 94.613113 102.032494 40.573444 115.054337 202.582031 118.028839 68.947548 124.351952 24.096651 125.013535 30.98361 127.056778 33.51173 128.046539 32.03027 128.062088 209.358917 129.070236 546.724915 136.043793 19.342575 138.010834 103.42498 138.994431 28.124954 141.041092 19.757282 141.054565 16.420414 141.070023 24000.150391 141.078766 16.850811 141.083939 133.986511 141.090759 29.65451 141.135315 35.799255 141.672424 10.638866 141.955215 16.726265 142.156052 12.205904 142.274353 18.381107 143.085892 41.587872 146.03215 40.21595 147.068573 19.033415 153.070496 81.864288 154.005493 3897.827881 154.015854 44.829865 154.023972 34.309742 154.989334 291.381287 155.073578 55.241051 155.085648 2531.936523 155.092697 11.060748 155.098755 68.536652 156.003143 403.470428 156.021439 25.519884 164.000031 44.939922 164.026062 33.685341 166.006744 88.423439 168.021927 32.959282 168.093323 58.790997 173.072586 56.453434 180.018707 48.995144 181.003433 39.238144 182.037399 159.490738 183.116776 7653.979492 183.130615 49.259888 183.825821 13.002992 192.022079 120.723671 194.015244 24.784962 209.047516 1630.713013 210.03096 119.533264 211.034409 41.749702 211.045837 181.621262 227.008362 15.961509 227.058258 8593.932617 227.069733 40.313763 227.080765 26.856058 227.089951 32.769772 227.103531 21.866791 227.742401 12.286129 228.055664 56.558441 228.225006 14.187184 228.934143 10.95682 229.067429 40.53355 267.085968 81.852394 END IONS BEGIN IONS TITLE=CCMSLIB00016265614 PEPMASS=494.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265614 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265614 SCANS=1683 44.050568 140.85849 56.049824 407.993958 58.065285 752.510315 69.066742 25.829144 70.064667 805.432678 90.045845 64.742706 91.054054 155.745255 97.074631 66.747826 98.085037 260.128235 99.091133 1077.364136 101.107346 107.809128 104.049103 149.48436 105.033638 207.268906 105.044785 169.994385 109.074936 97.776031 111.091782 265.848907 118.041428 447.865021 121.074638 186.955017 131.061081 271.264709 132.045441 106.978477 217.132675 1335.230469 222.091141 299.530853 247.086807 290.58728 264.111664 140.415756 290.127075 98.250053 379.143036 172.236847 394.164948 8505.067383 394.185577 94.22702 395.198853 52.331833 494.266998 1551.952026 495.294617 78.88961 497.016785 13.802052 END IONS BEGIN IONS TITLE=CCMSLIB00016265616 PEPMASS=563.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BILB 1941 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(-c2ccccn2)c(C2CCCC2)c2c1cc(C(=O)NC1(C(=O)Nc3ccc(C=CC(=O)O)cc3)CCC1)cc2 INCHI=InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40) INCHIAUX=JBSNALXXNTWUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265616 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265616 SCANS=1685 78.035393 117.678322 80.051582 252.368118 96.043938 793.483643 103.053947 173.425461 105.044899 128.736221 106.028717 79.88475 106.064705 68.517204 118.065285 2050.030029 120.081337 3484.56543 122.060417 700.554993 146.060043 9869.196289 146.075317 56.735664 164.071228 920.867615 184.040207 92.275803 207.092102 895.466064 207.104721 110.379021 209.107529 830.714417 235.086105 30322.544922 236.133957 17.586012 243.109955 208.507431 275.155853 207.063309 277.164459 223.184616 285.138519 330.174835 303.149689 33474.691406 304.110596 142.33371 304.176086 13.747133 332.138184 2084.382812 373.208618 130.654266 400.202911 1476.674683 496.203186 144.354401 END IONS BEGIN IONS TITLE=CCMSLIB00016265617 PEPMASS=468.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Phylloquinone [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3 INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265617 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265617 SCANS=1686 41.038662 57.050938 43.017906 65.561401 43.054646 56.486095 45.033951 7423.041992 45.03928 95.215256 45.506844 34.197136 57.070278 557.122986 57.438438 11.412523 71.086594 135.158127 85.102791 105.822197 87.044136 152.543152 89.059738 5792.255859 95.085625 67.581329 107.070709 52.10743 133.086121 1151.714111 177.11232 337.438568 239.150375 69.703354 283.17569 197.709702 END IONS BEGIN IONS TITLE=CCMSLIB00016265618 PEPMASS=451.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Phylloquinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3 INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265618 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265618 SCANS=1687 39.263329 11.0 42.931419 11.0 43.017906 148.0 45.034489 367.0 46.065186 262.0 58.990379 11.0 60.197968 11.0 61.526154 11.0 64.715302 11.0 71.765785 11.0 89.059525 405.0 102.1912 11.0 103.433357 11.0 123.116066 70.0 168.986389 11.0 172.095734 11.0 175.096222 87.0 237.720459 11.0 243.508942 20.0 302.387268 11.0 307.68689 11.0 317.337677 11.0 386.541931 11.0 389.189667 11.0 407.241211 11.0 494.808105 11.0 518.349548 11.0 527.500793 11.0 612.827576 11.0 617.783081 11.0 623.08783 11.0 683.791321 11.0 725.714905 11.0 840.709961 11.0 875.806152 11.0 895.1922 11.0 1046.264404 11.0 1186.324463 11.0 1201.345459 11.0 1259.206909 11.0 1283.758667 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265619 PEPMASS=353.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Uk-390957 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(Oc2c(CN(C)C)cc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C16H20N2O3S2/c1-18(2)11-12-10-15(23(17,19)20)8-9-16(12)21-13-4-6-14(22-3)7-5-13/h4-10H,11H2,1-3H3,(H2,17,19,20) INCHIAUX=VCNSPGHSQPMCFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265619 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265619 SCANS=1688 94.064133 136.803009 122.059708 192.700089 128.062119 82.431915 152.061127 685.980713 168.056152 210.875717 179.048843 295.78949 180.056686 11553.348633 180.071838 118.314453 181.064545 14989.362305 181.07988 115.50676 186.022659 465.086121 197.060013 398.284882 212.029297 727.850281 226.044571 94.755722 227.052582 2932.255615 228.059906 7281.28418 244.044006 283.867493 245.025131 1023.434998 260.037659 33471.359375 260.048065 236.136963 260.057404 79.494759 260.172058 13.572765 260.778625 22.859148 261.257477 16.868504 261.287933 18.718296 262.035339 513.852417 262.434174 24.572765 274.05719 107.722977 291.00473 146.422043 292.01059 1960.080566 293.017487 2273.291504 306.025848 797.982849 308.040131 2809.048828 END IONS BEGIN IONS TITLE=CCMSLIB00016265620 PEPMASS=428.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ivaltinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COc1cccc2ccccc12 INCHI=InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=AUGCSOFQTDKPSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265620 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265620 SCANS=1689 42.032658 71.396744 51.023163 43.579308 53.038818 112.802048 55.017654 55.378284 55.054218 22.995338 56.045868 83.717964 56.049599 25.440416 58.065063 2330.9104 67.054764 262.260529 68.049309 28.75144 70.064903 187.638123 77.038895 118.762878 79.05423 205.223602 80.049423 135.453064 81.033241 373.860016 81.069511 585.828552 82.046005 65.426109 82.06472 85.836098 84.044083 114.954132 84.080704 197.386917 85.087845 424.265625 86.060616 179.947327 86.09655 1029.832764 91.054527 255.04628 93.069275 292.532104 94.042847 54.251087 95.049255 526.574219 95.086189 262.120026 96.044479 170.726547 98.059593 52.67878 99.069771 170.196869 102.115074 70.782722 103.1222 501.907776 105.032936 59.140591 105.070221 109.937737 107.048485 51.744686 108.081078 394.111359 109.064857 1065.664673 109.825508 37.759449 110.060165 663.554138 110.096008 96.150024 112.075905 408.892487 120.081177 41.726067 121.065338 371.681793 121.074387 42.922764 123.081238 220.328598 124.07505 328.912323 126.091835 1001.490173 127.064362 47.0396 130.110687 153.778702 136.075455 1246.067871 137.082367 84.181114 138.09111 3534.641357 139.092194 47.425987 139.124924 40.493484 140.106247 271.335236 141.069061 72.202904 144.055618 81.346603 144.062042 63.890007 149.05925 156.84166 150.087082 36.525867 152.106598 2005.954224 152.124619 45.293358 153.068542 69.143234 154.086578 25.997677 157.062851 93.699638 157.067993 47.750648 157.133575 247.12146 157.139084 56.743263 164.070602 244.415237 164.105377 45.712116 166.088898 57.682327 166.122238 3357.637939 166.131149 25.238049 170.140793 226.076248 180.13829 949.248413 181.060272 50.089073 181.06543 90.432541 182.081863 94.931313 183.148849 1128.155518 192.102753 61.095207 195.082352 118.870995 197.063278 62.278954 197.164581 1068.667969 204.090897 26.243965 206.118042 37.64225 208.132584 385.167328 209.059357 438.199738 210.08902 32.644909 211.074799 131.801346 211.180161 1987.439087 219.11998 40.300491 221.127563 411.970551 223.144455 570.651245 224.067062 19.100338 225.195953 478.868988 225.203568 103.182137 226.057312 50.236362 229.09938 71.364738 231.158844 63.459755 235.180008 84.079369 236.147552 45.990387 237.114761 31.313721 237.128647 47.258102 239.138565 365.591614 239.200821 45.204018 240.139008 129.159439 240.146729 731.243164 247.110474 30.982368 253.185211 53.603897 253.19101 320.57428 263.107483 74.087196 265.120941 219.547714 265.127167 45.910217 268.136108 77.500755 268.19989 127.724258 268.204681 88.87252 270.181 41.460266 270.189789 36.710411 275.106384 225.824677 280.134583 62.887478 282.11264 35.91877 284.197113 43.674133 285.205048 2131.47168 286.196533 29.968655 286.202728 93.95034 293.107391 47.587757 293.115204 242.147186 308.126465 384.047211 308.131226 45.898102 365.185242 1377.271118 383.19696 812.445496 428.254913 151.351898 END IONS BEGIN IONS TITLE=CCMSLIB00016265621 PEPMASS=457.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zatebradine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1 INCHI=InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3 INCHIAUX=KEDQCFRVSHYKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265621 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265621 SCANS=1690 58.066132 181.653641 70.065948 706.976501 78.044785 143.520599 79.053535 248.334259 84.082382 96.428062 91.054626 268.874054 92.06015 106.033852 103.054062 354.586731 103.064026 69.892899 105.069489 993.208862 107.049515 321.750793 107.085266 49.413258 117.069221 151.12439 118.042549 98.766014 119.050026 118.480179 119.084122 114.274239 120.056847 123.246185 121.064445 513.962646 122.072289 256.930756 133.064835 659.568481 134.071518 846.768799 135.043335 348.680481 135.049744 115.812721 144.061539 39.321991 146.072388 511.633453 149.058594 301.834198 149.093964 84.435448 150.057404 127.345963 150.067993 2958.35791 153.094177 87.944733 158.073227 280.585785 160.075394 359.071289 161.058685 106.206932 162.066895 380.143005 164.084167 607.29541 165.090912 6277.219727 165.109161 91.508392 174.067352 544.078125 174.09169 889.746338 174.101349 141.908691 175.098984 6525.55127 175.116882 68.588486 175.878418 32.632233 176.088104 14.191197 177.09108 2784.481934 178.099609 309.418304 179.095551 70.311676 179.105225 841.082764 188.106354 77.163483 189.090683 1091.369385 191.093964 1736.223877 191.109818 36.548748 204.101379 243.999161 206.117722 27048.388672 206.135834 169.699524 234.115875 240.714737 234.148285 746.015747 246.112473 305.926208 247.115753 122.785347 260.130402 109.989235 262.115906 53.475601 262.143524 77852.4375 262.163208 1159.598022 262.611084 37.418839 262.620026 40.371025 262.963654 28.146257 263.444275 61.748291 263.720642 36.145653 264.382965 19.264576 264.570312 17.511097 305.182343 212.940582 457.270203 2943.421631 END IONS BEGIN IONS TITLE=CCMSLIB00016265622 PEPMASS=380.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD1208 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1 INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26) INCHIAUX=MCUJKPPARUPFJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265622 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265622 SCANS=1691 39.535191 15.965882 84.082336 28.661737 193.090881 35.634094 194.096436 54.504021 205.087875 56.39901 206.094757 141.309204 206.10051 23.107122 218.094345 97.795029 220.108719 50.286751 230.096222 16.097095 231.104797 41.566544 234.12738 65.888206 236.054031 56.831299 246.129059 201.645798 247.136581 477.566559 248.14296 930.299988 250.07193 91.618378 258.127655 241.459671 259.134064 380.669128 260.145172 91.912125 261.10141 118.57756 264.084412 120.288254 286.124115 101.691971 290.100708 108.91346 292.115295 911.251831 293.112671 18.719393 303.142456 85.190033 303.150299 39.563271 304.156311 15.226428 307.056366 93.673523 320.111237 80.041191 321.068237 36.242542 335.088562 65.339882 335.118744 13.642725 361.104004 77.790024 363.116211 2387.406738 364.105194 35.105019 364.129913 43.279625 END IONS BEGIN IONS TITLE=CCMSLIB00016265623 PEPMASS=424.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160581 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(C)N)cc2)CC1 INCHI=InChI=1S/C25H33N3O3/c1-3-31-24(30)25(21-7-5-4-6-8-21)14-17-28(18-15-25)16-13-20-9-11-22(12-10-20)27-23(29)19(2)26/h4-12,19H,3,13-18,26H2,1-2H3,(H,27,29) INCHIAUX=STOUWWVMDQWNCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265623 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265623 SCANS=1692 44.050072 526.456177 103.054741 274.254608 115.054153 61.141235 117.057434 55.245338 117.071266 49.536621 120.080872 7078.199707 120.089439 192.877899 121.00457 11.999963 121.062286 44.193649 191.118134 633.696167 350.22113 572.023804 351.228516 69.834068 378.218597 112.000023 424.258423 638.686096 424.279907 36.347813 425.249786 39.493919 425.28421 114.974419 END IONS BEGIN IONS TITLE=CCMSLIB00016265624 PEPMASS=306.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cetraxate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1 INCHI=InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20) INCHIAUX=FHRSHSOEWXUORL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265624 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265624 SCANS=1693 25.439596 32.004189 27.092625 73.309235 39.023281 204.779129 39.025242 19.378168 41.038826 700.183899 53.038715 630.453125 55.018002 129.174789 55.05434 8125.141113 65.038521 976.759949 67.054214 30821.501953 67.063744 311.159729 67.494209 72.383812 67.639931 31.699682 77.038933 2120.115479 79.054375 1484.329468 79.063919 84.00238 81.069786 680.561401 91.054062 1712.776611 93.069717 7635.369629 93.079346 249.220459 95.049202 263.357971 95.058495 52.807678 95.07151 29.662111 95.085274 117725.6875 95.097382 1836.394897 95.219116 46.002964 95.366989 158.901093 95.727768 28.418415 95.789803 19.68173 95.85939 67.847542 95.867249 38.623478 96.072327 12.643983 96.081528 22.735264 96.282898 26.56283 96.713768 10.977592 103.054192 316.167603 105.069298 105.576118 107.049286 12141.650391 107.066185 148.074966 107.830284 38.915668 112.112007 1215.957642 119.049805 104.906357 121.064278 1265.59668 123.09433 68.504402 133.027466 175.31546 140.105484 62.152805 149.059631 206.810837 193.04715 72.848038 201.127625 517.145691 229.123962 321.507965 END IONS BEGIN IONS TITLE=CCMSLIB00016265625 PEPMASS=475.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vandetanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCC2CCN(C)CC2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27) INCHIAUX=UHTHHESEBZOYNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265625 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265625 SCANS=1694 69.073448 44.380424 70.064415 154.878616 83.072769 55.985126 84.080948 116.277428 112.111992 11067.53418 112.122993 194.532867 113.142372 11.941824 END IONS BEGIN IONS TITLE=CCMSLIB00016265626 PEPMASS=423.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Riociguat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc1N INCHI=InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26) INCHIAUX=WXXSNCNJFUAIDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265626 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265626 SCANS=1695 57.01281 121.993767 59.028038 229.631042 69.044525 50.466702 83.029137 3080.212646 83.060417 210.944336 89.038452 352.279449 94.041344 153.294067 95.047714 64.644905 96.054855 97.775528 101.64035 15.132401 109.044617 106024.085938 109.057442 1812.232056 109.097183 33.718987 109.339561 14.015155 109.346672 256.454224 109.353241 188.47374 109.541115 18.364588 109.688553 21.277254 109.898087 25.924723 109.964958 19.091614 110.014198 49.595123 110.188812 28.262527 110.333939 14.54136 110.474571 39.516788 111.066734 903.474548 114.066071 72.725288 127.049194 143.073563 133.061844 223.975662 137.068588 44.250099 139.038208 66.852943 139.064941 129.980469 145.050476 127.527092 154.060837 263.848511 171.088074 127.243675 197.067642 107.219643 198.072876 76.19915 212.09343 503.756683 222.101761 257.307159 225.083801 280.435242 227.093552 75.242203 239.069061 178.972336 242.110504 208.838882 252.09343 128.1362 253.085953 537.508423 255.107117 108.983139 267.098053 452.755981 267.10672 47.459095 268.099823 132.717819 282.099304 810.429932 286.116516 317.925964 295.105408 237.178574 299.131287 73.665489 300.12326 58.951641 306.113953 255.488998 307.114227 137.420929 307.123932 526.84375 314.123108 258.747528 316.121155 64.463608 318.117157 109.539696 327.13443 118.236343 332.090546 56.455414 333.085083 53.624474 335.139374 153.799774 335.1521 105.421051 336.142242 117.852867 343.128265 201.99234 343.136169 131.014832 344.133728 153.221313 348.108429 167.485077 348.11496 411.648895 349.115204 124.636688 350.11264 89.571373 363.147003 1612.387085 365.138214 100.191795 375.159515 171.997589 376.120453 547.661499 376.157074 62.897282 377.155731 69.675804 391.142914 8116.79541 391.165985 59.334999 395.164185 821.302673 421.956543 17.925516 423.137085 57.934807 423.16925 27838.873047 423.194 81.740135 424.200348 35.391567 427.610474 20.06414 END IONS BEGIN IONS TITLE=CCMSLIB00016265628 PEPMASS=389.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Piperazine, 1-[2-(4-chlorophenyl)ethyl]-4-(3,5-dimethoxybenzoyl)- [CCS=206.205]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)cc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)c1 INCHI=InChI=1S/C21H25ClN2O3/c1-26-19-13-17(14-20(15-19)27-2)21(25)24-11-9-23(10-12-24)8-7-16-3-5-18(22)6-4-16/h3-6,13-15H,7-12H2,1-2H3 INCHIAUX=YPLSFHBFZLTZQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265628 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265628 SCANS=1697 53.039974 203.571609 56.0494 59.948711 65.037529 74.808121 66.046822 516.015015 77.038559 7594.312012 79.017708 404.6297 79.053978 1605.853882 81.070816 260.738953 83.060593 85.972046 84.067932 37.697048 91.053871 112.786667 92.025322 1347.651489 94.041336 1940.527466 103.053879 648.244873 105.033073 316.933716 105.606789 16.343931 107.012222 1529.116089 107.048859 6011.048828 107.057404 210.074738 108.19249 16.135693 109.064598 2762.834473 122.035965 21537.304688 125.059151 1109.064331 135.055359 1200.985474 137.059448 19457.300781 137.07576 152.857941 139.03067 1103.719238 141.027237 244.62822 155.070007 2467.243896 165.054443 39016.972656 165.063217 113.681679 165.069626 222.868927 165.767044 17.578341 165.856247 27.572933 167.064713 76.439987 208.099487 324.503815 209.084915 139.108673 223.099411 334.051086 234.113174 267.366028 346.120087 571.644165 389.163879 140.652557 END IONS BEGIN IONS TITLE=CCMSLIB00016265629 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MRK-016 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1 INCHI=InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 INCHIAUX=QYSYOGCIDRANAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265629 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265629 SCANS=1698 252.049866 127.559532 253.056854 455.10199 253.065323 50.533226 391.160187 451.532257 END IONS BEGIN IONS TITLE=CCMSLIB00016265630 PEPMASS=369.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MRK-016 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1 INCHI=InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3 INCHIAUX=QYSYOGCIDRANAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265630 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265630 SCANS=1699 39.023746 60.225006 41.040577 204.10524 42.034225 571.000427 43.018333 194.325348 43.029602 194.634995 52.019539 65.666878 54.020855 46.729931 54.033958 4379.858398 55.030499 49.470699 57.069977 339.602631 64.018463 796.728577 65.039703 87.394096 66.02137 101.18531 66.033562 184.947662 67.028618 55.786224 67.036674 61.763783 67.041687 65.974792 68.012947 501.733734 69.044838 1788.810425 69.048927 159.569275 77.038208 112.502121 78.034348 252.125229 79.028824 53.544548 80.013275 222.345322 81.044983 61.637325 82.028214 118.487282 84.043221 67.963348 84.055634 329.359955 92.050575 62.264061 93.010307 107.704735 93.044907 160.912064 94.018456 86.313866 94.054893 75.759438 95.02356 101.91024 95.061752 48.143673 96.045807 193.350067 96.055557 37531.527344 96.066971 288.888184 97.052429 431.913422 97.062813 1993.590576 105.044945 307.834595 106.025772 61.726124 106.039734 96.280121 107.062668 82.40078 109.039703 1588.186523 110.034821 146.471863 111.066658 652.360168 114.06868 92.275566 119.023987 69.484413 119.062698 97.954269 120.020126 55.091923 120.044456 151.782913 120.05442 118.063828 121.024704 44.192116 121.038292 217.01088 121.051773 84.560486 121.075195 72.612175 122.033447 105.746391 122.064072 76.451103 123.036835 44.914948 124.051994 72.19043 132.056412 73.29129 133.063995 67.7864 134.033508 198.054764 134.050934 58.559872 134.072342 69.065697 135.073547 56.07766 137.045547 134.553955 146.035049 83.366653 146.069397 72.710228 148.051773 63.240631 148.063248 43.768623 149.047104 56.545452 150.065994 180.672424 161.046051 454.224823 164.056213 117.948303 175.060928 66.21624 175.073151 89.526306 177.077118 88.642525 177.087555 66.635063 178.096451 105.85537 186.063721 146.381409 188.044556 93.342941 188.054138 84.912895 189.04863 49.456623 203.056366 10280.243164 203.072922 108.4412 204.051666 219.625839 204.099594 48.204643 205.082794 1705.828857 206.080048 92.996117 213.087128 59.453888 213.112122 75.067108 218.067795 234.400558 228.099335 59.549446 230.065659 294.981964 230.090454 67.286835 231.073944 328.127533 231.125031 108.43959 243.100708 61.64304 244.119522 132.004425 258.096649 468.058594 258.134888 354.371307 259.118622 3439.578125 259.145416 63.248138 260.130096 76.416664 261.142975 48.203079 271.106873 81.155067 272.116333 109.35746 274.129456 1169.704834 286.130127 536.162659 311.135406 56.848602 313.116272 4003.91626 325.151855 66.923027 327.165619 47.241325 369.178772 3065.461426 369.206177 45.028759 END IONS BEGIN IONS TITLE=CCMSLIB00016265631 PEPMASS=350.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BEFLOXATONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1 INCHI=InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3 INCHIAUX=IALVDLPLCLFBCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265631 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265631 SCANS=1700 41.038872 280.348999 45.033951 285.760864 56.025707 92.764961 57.034042 189.941788 59.029305 286.466797 67.054062 109.353104 71.04953 1903.217407 77.038139 642.34491 78.033516 376.524445 94.041557 1418.917969 104.049782 1197.631836 120.045113 668.402588 121.051888 1476.914673 122.060165 3858.263916 146.059906 373.816895 148.075027 304.525269 210.071915 80.294342 246.072235 99.647446 248.088516 875.47168 274.105255 606.477356 END IONS BEGIN IONS TITLE=CCMSLIB00016265632 PEPMASS=437.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ertugliflozin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1 INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3 INCHIAUX=MCIACXAZCBVDEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265632 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265632 SCANS=1701 61.028004 175.470734 69.033379 103.868576 91.03833 46.785599 107.048988 383.069611 135.079865 337.710907 153.010117 134.391296 171.048447 67.192856 179.029785 33.293415 181.065018 38.275829 205.043884 54.696739 207.021729 535.222351 237.093933 58.951687 273.067535 504.036102 274.082825 20.685671 275.063538 234.032669 END IONS BEGIN IONS TITLE=CCMSLIB00016265633 PEPMASS=430.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL160806 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(CCNC(C)Cc2c(C#Cc3ccccc3)ccc(OC)c2)cc(OC)c1 INCHI=InChI=1S/C28H31NO3/c1-21(29-15-14-23-17-27(31-3)20-28(18-23)32-4)16-25-19-26(30-2)13-12-24(25)11-10-22-8-6-5-7-9-22/h5-9,12-13,17-21,29H,14-16H2,1-4H3 INCHIAUX=WPSYODSLCGCWDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265633 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265633 SCANS=1702 45.033791 81.730507 56.049793 445.304321 65.038094 541.210205 77.038628 1262.045532 78.047455 100.507965 79.054512 2808.259277 90.046692 91.601006 91.054245 23256.564453 91.066673 321.007843 93.069489 323.805908 95.049767 161.583984 102.046555 114.598236 103.054512 4826.722656 103.064705 131.138184 105.045135 114.087051 105.069916 11244.452148 105.081841 131.431244 106.041359 88.132004 106.065063 73.726196 106.079216 155.573318 107.04895 414.568054 115.054497 1333.92334 117.070038 555.316589 118.041809 545.722534 118.065163 165.362045 119.086487 139.970825 120.057175 1550.054077 120.064499 74.801636 120.070366 102.425278 121.064896 7544.97998 122.075035 219.234726 123.045547 81.776405 128.061661 1013.675659 130.042511 83.574242 130.073563 139.554047 131.049408 123.541039 131.085388 92.820236 133.053955 87.609512 133.064926 866.671997 135.042511 241.398438 135.080338 4596.441895 135.087189 92.82711 137.059891 86.770851 138.067886 591.834595 141.070099 2855.988525 143.050171 199.949265 143.084869 135.600876 144.079453 76.356178 145.063934 779.6203 145.072952 78.850685 146.060883 99.019798 146.07196 109.477783 147.079803 205.666122 149.058762 199.263718 149.096695 67.018074 150.067673 2870.299805 151.067917 84.415131 153.090729 2222.140381 156.056534 289.499512 158.072739 642.432373 158.096497 88.726875 159.081146 195.772919 160.074661 292.424469 161.094803 297.40686 164.084122 129.260757 165.069687 997.586426 165.081512 83.974434 165.090942 24811.458984 165.102722 101.217339 167.088165 77.191132 170.061371 96.812485 170.09436 68.025429 171.080521 1841.24585 172.07457 216.721481 173.09697 201.839767 174.091064 330.863312 175.113144 292.678101 178.078308 547.222046 179.10672 126.383186 180.102188 241.763474 182.117783 319.921021 186.092789 146.197617 187.096985 156.06012 189.067734 120.686539 190.078064 481.375427 191.085495 7083.043945 191.107498 123.248856 194.072586 311.844971 196.109741 98.296249 201.06955 322.444305 202.077713 3342.226562 202.095474 65.312729 203.073593 102.360069 205.063721 68.763802 205.100464 1013.893677 206.072083 135.417267 206.108826 1149.762817 206.122086 84.034431 208.088196 1441.276978 208.133102 2716.166748 209.096375 582.41748 215.086456 749.78064 217.100906 4732.863281 218.071808 215.418564 218.090317 163.29071 218.108307 5222.390137 218.146072 64.716415 219.080414 5224.527832 221.095795 1651.187744 222.093689 100.567993 223.111465 162.747742 229.098923 161.470474 230.109344 84.065758 232.085617 218.102463 232.108353 219.453323 232.120346 115.446098 233.081894 134.022278 233.096558 1387.154663 234.090668 386.363678 234.103775 26145.564453 234.121994 181.755905 236.115692 577.291809 246.104141 778.779541 246.118271 72.777626 246.12764 157.139847 247.099075 92.913002 247.117462 87.033096 247.134903 491.125 248.106812 3271.313477 248.120193 362.674103 249.127335 21087.724609 249.147079 112.903587 250.121307 1132.489624 261.124268 114.084175 261.130859 398.219482 262.123657 356.936676 263.130371 5609.57959 264.138367 1033.122925 265.145844 3019.704102 265.161346 65.354263 266.153534 3523.627197 276.137909 1305.927856 278.13562 89.75383 278.154053 27733.121094 278.164032 83.587677 278.1745 90.959076 338.17276 163.358597 400.190399 274.356476 430.237885 5671.185059 430.268951 83.542236 END IONS BEGIN IONS TITLE=CCMSLIB00016265634 PEPMASS=339.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone [CCS=195.32]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(C)(C)c1c(O)cc(OC)c(C=CC(=O)c2ccc(O)cc2)c1 INCHI=InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3 INCHIAUX=KAZSKMJFUPEHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265634 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265634 SCANS=1703 39.023659 645.9422 41.038792 945.274231 43.020885 45.969261 55.017609 281.904663 65.038612 7382.901367 65.048042 34.11031 69.06974 1631.564575 77.038902 512.888733 79.054558 532.326111 83.223465 55.505463 85.02829 254.167816 90.032349 15.178274 91.054115 345.371063 93.033508 11276.645508 93.045967 14.257521 93.07132 54.177437 94.407974 11.185195 95.048439 82.268051 95.084526 82.787872 103.054405 515.383545 105.068878 144.320297 107.049271 2832.0896 111.043953 1192.546021 111.050491 190.347351 113.574295 81.649399 115.053101 155.783005 117.073524 87.68605 119.047157 68.991043 119.051834 122.554855 120.960121 38.72353 121.009415 31.225344 121.012177 24.604019 121.028343 44493.320312 121.040382 4535.453125 121.345856 37.182777 121.5317 37.338425 121.831955 13.695416 122.26976 15.281302 122.372475 18.59775 123.043251 586.669678 125.058968 31.331974 131.047928 194.539322 132.09288 59.861465 133.064392 327.12265 134.036209 574.060303 137.092239 13.753271 143.085938 132.014252 145.060669 82.9217 147.044815 681.342407 147.079712 165.55809 149.059692 345.196838 151.037567 50.614998 152.0625 129.897964 159.041885 148.324661 159.079544 171.760422 161.059143 306.61499 162.031662 363.704163 166.07254 51.036022 175.072891 37.819408 177.054794 1433.19812 181.065292 32.635582 184.092346 55.593918 187.076141 471.960632 191.106812 498.323273 195.080963 32.112175 199.075073 29.010355 200.114563 54.331779 202.101074 114.426254 203.107574 451.328369 208.090332 84.164177 211.078232 26.95031 212.08136 175.217438 213.091568 119.789642 215.069382 710.057495 219.137222 57.600948 221.115494 79.999313 227.112854 71.824821 229.085922 2473.145996 229.109482 37.506783 237.091461 71.513115 237.125977 88.408989 241.088257 219.544403 245.117676 1160.888306 263.106689 47.152267 265.083984 31.760643 271.096375 1082.662354 283.096588 93.201096 297.112122 133.377899 297.147491 1274.78833 297.165833 54.795349 307.13382 136.277725 307.140839 71.184212 309.124176 77.403023 324.136841 54.544197 339.158936 928.448975 END IONS BEGIN IONS TITLE=CCMSLIB00016265635 PEPMASS=416.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=acemetacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265635 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265635 SCANS=1704 75.023666 140.611481 93.035332 130.739227 110.999878 5897.842773 111.010712 55.295639 112.995811 490.630646 129.009598 940.274414 131.007416 300.186646 138.971497 65.142281 138.994659 28926.552734 139.006119 2057.133545 140.991119 3247.286865 174.092239 627.969971 312.080841 88.513367 END IONS BEGIN IONS TITLE=CCMSLIB00016265636 PEPMASS=506.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-518 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OCC(C(CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1 INCHI=InChI=1S/C21H22F3NO8S/c1-20(2)30-11-19(33-20)18(25(27)13-26)12-34(28,29)17-9-7-15(8-10-17)31-14-3-5-16(6-4-14)32-21(22,23)24/h3-10,13,18-19,27H,11-12H2,1-2H3 INCHIAUX=IVPPTWCRAFCOFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265636 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265636 SCANS=1705 41.039368 31.957308 43.017662 134.220322 44.049702 46.601608 45.032471 18.964064 56.049274 175.459351 59.035797 39.646847 61.028564 75.189453 62.024021 309.083282 66.033714 30.733248 67.044052 98.961639 69.033531 234.81218 70.028717 111.676758 71.050697 48.723392 72.044418 73.20739 77.03981 14.186521 80.949081 34.605133 83.086525 23.252872 84.045303 159.71077 85.056488 15.407501 93.032837 40.371799 102.055611 18.88567 103.838501 13.456969 114.054314 47.056297 115.054237 68.200661 117.056328 40.165737 127.054459 80.253265 129.068802 43.797897 130.051056 91.219467 132.995132 85.156265 133.045822 82.750092 139.054245 119.572891 148.00705 22.603485 155.059296 16.509235 159.058853 143.037537 167.047623 71.42347 168.057251 201.759674 177.014526 62.805309 185.060089 53.436668 187.051804 32.379036 195.054932 31.273735 225.051941 622.613586 253.038864 11.69931 253.04747 540.072266 253.055496 35.406254 267.060577 112.894356 269.042053 593.216614 270.040924 39.43668 281.052765 984.084839 281.065125 37.809322 301.009308 69.777573 301.015167 1101.632202 302.013947 17.581606 303.008301 29.325922 305.076782 12.952786 317.008728 2037.17041 319.004089 96.000504 319.02771 59.796753 323.089203 21.382202 334.010132 16.547436 360.054718 67.611687 387.050415 444.862 432.082611 12.606445 448.05838 37.945896 448.067444 598.822388 449.076996 24.908981 449.083038 30.682552 END IONS BEGIN IONS TITLE=CCMSLIB00016265637 PEPMASS=604.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valategrast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl INCHI=InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37) INCHIAUX=VZVNFRFMDNFPOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265637 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265637 SCANS=1706 39.022556 10.718934 43.019855 26.120359 44.049847 402.918365 70.06488 64.675377 72.080856 1752.958252 73.028282 116.763306 100.112267 13121.626953 100.120872 88.515587 100.125328 50.871769 100.575005 16.388906 109.066719 10.324944 118.116646 35.627857 118.122108 247.934586 153.01059 1768.446289 153.020355 36.307209 153.033966 34.408203 155.007126 364.064545 172.955505 28.362 172.959671 43.145622 174.951874 150.226105 266.060394 27.142574 278.008484 45.956284 278.014526 131.975555 280.01059 61.152515 460.034088 15.209434 604.144653 23.782587 604.153015 31.654772 604.159241 189.008942 605.155151 51.799335 606.148254 64.604767 606.153137 82.585464 END IONS BEGIN IONS TITLE=CCMSLIB00016265638 PEPMASS=397.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mirabegron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1 INCHI=InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27) INCHIAUX=PBAPPPCECJKMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265638 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265638 SCANS=1707 69.045883 73.703796 77.038979 67.328918 103.056541 170.601501 113.01664 1849.157349 115.032303 140.297714 118.065269 123.137283 120.080025 2130.761963 128.049118 335.043243 141.011505 32.49316 146.060089 1125.845093 260.083649 145.365341 265.13623 86.733032 END IONS BEGIN IONS TITLE=CCMSLIB00016265639 PEPMASS=377.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Antofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COc2c3c(c(N)c(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H21FN4O4/c1-9-8-27-17-14-11(16(24)10(18(25)26)7-23(9)14)13(20)12(19)15(17)22-5-3-21(2)4-6-22/h7,9H,3-6,8,20H2,1-2H3,(H,25,26) INCHIAUX=MHFCVNDHFSOKMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265639 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265639 SCANS=1708 42.034424 1033.174438 44.050392 296.715424 56.049538 1015.550049 58.065262 3736.003662 68.049431 164.79628 70.065201 4001.769531 72.081123 2072.900635 72.088264 115.320389 82.028 68.021759 82.065155 308.338959 84.081024 928.804321 94.028381 842.141724 96.045227 68.0 96.068314 90.05909 97.07692 585.260986 98.002686 114.261299 99.091934 1085.896118 108.081528 129.866257 112.038498 60.363911 119.023933 1987.141724 121.040169 231.073151 131.060501 441.332947 134.061386 108.427689 143.058273 232.693665 145.0392 445.359375 147.017426 283.287354 147.05394 234.688339 149.052032 111.957985 158.072327 133.737198 159.053894 215.139847 161.071045 166.031128 165.028534 194.314194 165.046326 801.945984 170.06897 269.985931 171.054886 1183.345337 172.048874 84.95179 173.034363 233.678101 173.068054 167.763641 180.033676 105.234848 181.039536 319.286224 185.055008 117.782227 186.064941 439.476685 186.075089 146.787811 187.050156 112.84449 187.064545 48.664047 188.060257 148.39505 190.078674 348.169556 193.040421 1741.861938 197.070114 282.409088 199.067932 102.968864 201.100769 85.914459 205.038681 337.923828 205.078461 277.741882 207.056824 224.52092 211.086609 153.564407 213.053299 79.877136 213.06546 108.171074 213.082199 73.513222 214.061249 4443.472656 214.073074 47.534985 215.082184 237.720123 217.065552 198.202209 217.093124 82.636093 219.085007 90.84449 220.048981 316.31308 221.072159 2569.462646 226.09729 2256.695557 228.064957 97.368599 228.077698 243.586365 228.113647 304.912964 229.096863 1505.14856 233.073181 450.505524 234.06749 1099.50769 234.080261 1148.476807 235.077164 421.311188 237.06395 117.587883 240.074554 151.116669 240.090576 213.057587 244.086365 85.589386 244.108109 85.177269 246.10405 1036.742065 247.086472 943.29425 250.09819 267.259796 253.104507 100.758957 254.092453 1750.384155 256.107819 6749.791992 256.124786 185.388855 256.133698 55.716942 262.099701 1585.139404 268.107178 326.751251 270.123474 813.812012 271.119385 914.945312 272.135559 224.132233 274.10141 205.737198 275.129639 136.40593 276.114136 26578.697266 276.165436 50.743389 277.304565 35.828926 281.116211 111.587883 282.126404 189.939407 283.120453 216.169571 283.154419 80.754272 285.13324 292.834076 291.116241 19.646971 298.145844 720.228882 303.099579 35.166389 303.161407 104.0 311.154053 630.611023 313.166809 2310.798584 316.132996 626.148315 331.15506 1550.952393 333.172424 18042.466797 333.199921 105.45359 333.21109 24.791597 335.732147 12.085537 359.152496 201.936218 377.161316 3657.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016265640 PEPMASS=373.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Hydroxypioglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24) INCHIAUX=OXVFDZYQLGRLCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265640 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265640 SCANS=1709 43.018188 442.544678 45.033436 250.919983 64.109978 84.96666 67.054489 1614.534546 77.039551 592.047668 78.034225 726.955811 79.054138 395.668335 80.049583 596.076843 82.071312 79.756332 91.054665 274.175659 93.057877 533.09967 93.069405 174.222336 95.084961 1263.413818 104.049156 615.693665 105.069977 1013.219299 106.065125 2895.092529 107.048607 99.044006 108.056374 198.499329 108.079796 1136.430908 117.056953 253.685654 119.050636 210.42865 119.073929 628.581665 122.058762 611.233032 122.065147 118.431305 123.080276 1485.653564 132.080719 9740.648438 134.060104 6585.165527 134.068924 102.789673 134.09581 704.647705 135.06752 13804.71875 135.777145 19.255667 150.040695 56.748333 150.09111 36785.363281 150.105881 315.632202 150.112732 94.593033 151.077988 21.251667 151.274765 71.230331 212.111664 95.461998 238.123123 415.088989 355.110962 8375.993164 373.120483 9770.194336 374.649719 16.759001 END IONS BEGIN IONS TITLE=CCMSLIB00016265641 PEPMASS=365.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pelanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C21H24N4O2/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,22,27) INCHIAUX=WPKPLSFHHBBLRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265641 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265641 SCANS=1710 37.007214 49.937809 39.023769 133.116608 41.038895 441.993835 58.06554 53.782162 63.023708 57.003895 67.053864 50.837143 70.065865 154.342407 84.04451 45.481731 90.034203 958.450989 90.040665 73.636528 104.050453 73.323288 105.05294 31.075352 106.064224 65.456131 118.02816 268.965363 118.065903 173.308975 120.044632 45.041283 120.08075 1106.594849 129.042938 25.921587 132.043213 110.613068 132.079773 171.304489 142.062363 41.402054 145.038681 124.438087 146.023666 24588.285156 146.447205 16.102858 146.620224 19.896547 147.09404 25.244396 160.075851 196.225922 160.097885 65.138489 163.049988 829.511047 163.06012 57.564091 163.123062 292.631958 175.050171 11869.695312 175.067337 90.335014 175.121399 76.755959 193.060638 170.664841 202.869308 10.246284 203.08139 23520.378906 203.095978 50.727959 203.102692 18.624796 203.486206 19.469742 203.882767 25.839279 204.414612 21.637018 204.680634 16.639729 246.125702 92.057487 363.185852 89.844955 365.196899 3191.355225 365.213562 65.849289 END IONS BEGIN IONS TITLE=CCMSLIB00016265642 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYCLOPAMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C INCHI=InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3 INCHIAUX=QASFUMOKHFSJGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265642 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265642 SCANS=1711 41.038971 163.197205 43.018112 202.83403 43.055054 76.67849 53.038078 100.210693 55.054474 559.955994 58.065727 95.424606 65.039192 96.371887 67.054657 3824.948975 67.060966 180.459747 69.070107 374.174652 70.064804 376.453278 77.04052 59.451149 79.054665 437.320343 81.055992 246.17395 81.069824 1132.178101 83.048714 163.670731 84.080772 1932.953979 85.064606 1128.416626 85.073204 56.883698 91.054039 243.792496 93.070641 573.874268 96.08036 323.219666 96.086632 74.558189 97.064445 78.835991 98.096977 308.133911 99.080444 85.96698 102.091682 603.192017 105.069672 595.437134 107.085426 923.177551 109.10128 3095.115234 109.116127 111.359871 110.097649 106.879372 112.076324 185.200775 114.091568 4532.007812 117.070274 286.203644 119.084274 569.021301 121.101753 297.764618 124.113426 119.542198 126.127945 1218.001831 129.070297 49.647514 130.076187 98.703125 131.085403 559.332092 133.101746 526.287292 140.107483 248.060699 142.080048 71.415771 143.086609 296.092316 145.10112 706.184692 145.114304 125.033783 147.117844 102.464355 151.112137 186.74501 156.093765 140.708771 157.102783 414.009705 158.110809 75.608871 159.116333 404.337494 159.122818 90.694618 161.133041 207.832932 163.11174 88.437706 169.099213 143.857895 171.116333 225.350906 173.135025 162.843353 182.110519 72.818954 183.115799 103.685135 185.130814 138.343414 209.132767 87.792725 213.164337 218.786835 223.148758 123.400627 227.176285 46.034672 253.20726 62.583187 279.214386 278.075897 281.227631 40.230011 287.203644 89.178497 297.221832 120.156563 321.221985 248.868484 335.237122 341.044128 347.273895 25.006256 377.285614 278.67569 394.317841 157.948456 395.305725 67.936607 412.320648 5175.213867 END IONS BEGIN IONS TITLE=CCMSLIB00016265643 PEPMASS=458.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acolbifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265643 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265643 SCANS=1712 39.023964 170.275223 41.039055 496.789124 41.832062 20.315693 44.049942 942.352783 54.03392 23.777632 55.054302 1607.5177 55.063961 41.524487 56.049728 2452.267334 56.056992 56.452419 58.065079 1265.851074 67.054123 86.511841 69.070099 3474.968262 70.065201 883.099915 82.06675 59.732872 83.072769 146.356644 83.086327 241.257797 84.080688 14725.810547 84.092659 39.560181 85.076706 16.378683 85.088593 4965.597168 85.097153 40.580681 86.095345 785.810913 97.089195 178.895859 98.096336 2051.290527 103.054863 59.1101 105.068428 67.517708 107.048599 308.221191 110.096962 468.015137 112.046799 15.7315 112.112137 37532.445312 112.12355 194.809052 112.125397 13.912543 112.372025 16.887766 112.99752 26.652689 113.041985 19.305975 113.108551 48.36599 113.24675 25.271954 119.047935 49.588467 121.031052 107.460167 121.065346 100.555664 123.043953 171.246323 131.049988 65.759834 133.064682 134.878311 134.066833 52.204945 137.063965 22.786209 183.081085 50.082359 206.153595 106.055893 207.083389 40.581661 220.087357 116.274574 223.075607 48.273277 225.092682 56.652702 235.073837 23.520653 236.079636 24.93729 239.068787 26.796835 245.097778 16.443279 251.070633 160.00058 253.086395 2241.658447 254.096222 15.18466 263.105774 300.501801 279.103363 80.903381 280.104095 29.876556 329.116516 46.102421 331.077759 26.608883 331.096313 172.310303 345.112396 116.558556 346.124176 34.43116 373.141144 483.21875 431.243591 61.841244 458.209656 98.824875 458.214233 97.262512 458.232574 12268.689453 458.25531 87.862984 459.744629 23.926693 459.898773 22.821142 459.991425 14.677526 460.259247 26.113808 END IONS BEGIN IONS TITLE=CCMSLIB00016265644 PEPMASS=402.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL38936 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(N)=Nc1cccc2ccccc12)c1cc(I)ccc1 INCHI=InChI=1S/C18H16IN3/c1-22(15-9-5-8-14(19)12-15)18(20)21-17-11-4-7-13-6-2-3-10-16(13)17/h2-12H,1H3,(H2,20,21) INCHIAUX=YEMFBSCVGTUXHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265644 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265644 SCANS=1713 59.504272 46.946987 65.023621 24.043592 65.038467 121.822792 76.035553 60.61739 77.039803 47.374023 78.048256 80.119926 80.947708 33.212917 90.032654 88.452095 91.04261 180.873642 91.054611 127.454666 92.049454 861.264832 103.040024 64.363258 104.049263 558.96283 106.065353 2141.198242 106.075089 73.398827 107.073036 5852.233398 107.081802 21.597467 108.088058 15.231229 115.054276 1406.795898 116.062508 34.345055 117.046753 32.669575 117.07029 360.173676 125.038918 30.41227 127.054314 2309.789307 131.059875 1109.278076 131.07045 30.701647 132.068283 860.944763 142.064926 1698.659424 142.076416 20.870441 143.088272 35.039856 144.080551 4738.68457 144.087006 24.27825 145.065216 277.925507 145.075729 36.225033 145.093643 38.200615 152.049881 890.777039 153.061035 98.526566 154.064468 59.429951 154.071381 39.218857 155.06105 734.304626 155.073273 49.673317 156.079529 337.943054 166.067947 32.751118 168.067963 1064.749023 169.0457 48.848423 169.065735 31.511145 169.075943 21488.28125 169.090256 154.534988 169.105148 42.938633 169.916534 21.710295 170.030228 20.889675 170.060699 133.949615 170.068726 40.553024 170.088303 48.584785 180.05661 63.503902 182.084869 32.553291 183.087952 18.695244 198.101456 24.776237 202.078171 83.082527 217.08577 46.704685 217.950409 23.256929 218.953293 1773.310303 219.10672 37.11676 230.098404 11.259439 231.0961 18.103754 231.96286 176.623276 233.965027 54.58411 233.977219 10675.28418 233.996887 71.490891 243.091568 134.371613 243.101212 15.194031 248.117813 94.043762 257.105652 404.867737 258.115326 601.040955 258.120239 32.85532 258.959198 21.747759 258.967529 10.298398 258.97287 1678.675171 274.134827 546.716675 274.145538 50.679176 274.165161 48.49287 275.132416 51.154469 275.140808 575.973694 369.997284 152.238586 385.013306 14.479176 385.019775 2113.998779 385.044708 47.34621 402.030029 75.09127 402.046082 15924.829102 402.069824 59.959118 403.034027 11.240322 403.276154 19.080366 403.459106 12.509414 404.05069 31.422792 404.106415 13.711892 END IONS BEGIN IONS TITLE=CCMSLIB00016265645 PEPMASS=562.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1071992-99-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40) INCHIAUX=LSXUTRRVVSPWDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265645 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265645 SCANS=1714 56.049191 30.092411 58.065434 989.120422 70.064796 40.879536 96.079918 40.574631 97.074669 26.26091 99.091377 32.752651 113.107307 26.645098 125.10788 10.014761 127.088646 21.768589 137.106827 38.210232 142.122559 73.376175 152.061829 288.931854 152.066849 13.645923 152.074997 13.169658 165.070023 495.723145 167.051987 11.77266 167.085403 11580.762695 167.096924 129.660614 167.115845 40.9062 167.217072 16.60647 168.097977 20.444677 170.117813 101.026268 180.140518 12.314651 193.097229 30.697651 197.165863 132.354492 242.187286 17.788055 277.150848 22.657225 293.167206 58.227421 295.190277 16.699577 320.197327 25.028111 334.189178 54.900337 391.235596 26.718325 392.241852 27.915152 407.249237 14.631785 408.267303 34.437531 432.267517 68.682976 477.287567 128.628876 505.281281 18.701519 531.293457 21.195442 531.304138 79.671272 584.322815 174.319672 END IONS BEGIN IONS TITLE=CCMSLIB00016265646 PEPMASS=382.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=115313-90-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CC1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C24H31NO3/c1-2-27-23(26)19-20-13-15-25(16-14-20)17-18-28-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,2,13-19H2,1H3 INCHIAUX=LRPAEWGHKZNZQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265646 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265646 SCANS=1715 81.071144 73.850868 115.053215 40.631844 126.091537 500.012848 128.061523 461.411804 141.069687 360.583221 142.072906 37.379734 151.053635 725.927429 151.073685 60.691608 152.062088 12767.681641 152.074097 196.316116 152.079971 65.396576 152.919434 18.346407 165.05925 51.517475 165.069427 10062.191406 165.080994 210.710785 165.087265 45.969769 165.113968 68.403404 166.096832 52.401176 167.003128 60.435448 167.062241 20.40457 167.07518 84.138611 167.08548 75401.320312 167.101303 527.593323 167.20726 21.783718 167.459885 19.367863 167.467102 24.736885 167.712891 10.036022 168.014526 17.913931 168.026779 14.591249 168.074448 42.270081 168.147842 13.088341 168.226486 44.068729 168.344803 26.502419 168.363144 11.551064 168.465622 27.10461 168.614258 26.195683 168.755035 18.656408 168.952713 11.482388 169.014206 13.477113 169.06781 132.238556 179.061417 117.317329 180.063416 91.109612 214.14241 87.695015 END IONS BEGIN IONS TITLE=CCMSLIB00016265647 PEPMASS=376.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160978 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12 INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265647 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265647 SCANS=1716 61.010582 120.407501 76.039848 225.778015 115.054527 435.481598 118.030586 259.518707 127.05468 511.629913 128.062469 1754.960938 129.069962 3826.897949 141.068848 288.519012 145.063522 183.407364 153.069931 1061.645508 155.048935 958.102051 155.059219 202.963287 155.08551 3291.36499 156.056854 13977.079102 157.079437 44.115887 157.101593 183.333572 164.037735 99.296135 169.063904 147.444519 170.072357 917.372253 185.095978 23768.349609 186.19635 43.925896 187.502396 35.074013 END IONS BEGIN IONS TITLE=CCMSLIB00016265648 PEPMASS=452.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Las 30538 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(OCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)ccc1 INCHI=InChI=1S/C28H31F2NO2/c1-20-4-3-5-21(2)27(20)33-19-18-31-16-14-24(15-17-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h3-13,24,32H,14-19H2,1-2H3 INCHIAUX=BIZCZAJFIUSFDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265648 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265648 SCANS=1717 39.02309 65.544182 41.025936 56.796535 42.034504 892.859985 43.042458 36.77956 44.049946 379.292725 54.034069 290.976837 55.054337 666.959106 56.049793 2993.184814 57.05735 301.49231 57.06226 40.97242 58.065479 987.297058 67.055153 171.863327 68.049568 269.370056 69.057648 665.132324 70.071526 57.679749 71.072952 301.400421 77.03891 119.210175 79.055084 269.823334 80.049889 193.929092 81.070633 153.386063 82.065361 1582.032715 82.071663 18.434072 83.029663 92.076469 83.073769 282.499664 84.081001 4810.236328 84.088821 89.214653 85.089149 784.69165 85.099266 35.547062 88.077515 82.882355 89.038986 28.369438 91.05426 351.187561 93.070076 220.616913 95.029449 136.867401 96.081184 2218.104004 96.088913 60.914227 97.043686 34.368832 98.096291 735.785278 103.054779 380.143311 105.069962 1321.592407 106.076225 33.489323 107.085487 62.918564 108.08078 830.241333 109.044846 7435.845215 109.057625 53.080292 109.065208 56.670685 109.082886 24.474207 110.096397 1355.386719 110.172813 23.895235 111.098518 41.578663 115.054161 287.145844 119.085922 141.953461 121.045097 328.78952 121.064529 395.683136 121.101173 286.943268 123.023827 2317.158691 123.036957 43.313675 123.060524 710.775574 123.082481 101.349594 124.03273 60.094669 124.055092 71.509193 127.051964 67.039619 129.043274 79.697121 131.086075 128.657272 133.044998 451.649628 133.066696 49.166336 134.072861 154.571259 135.060104 1606.357178 136.055756 129.746719 141.071121 21.756989 146.052872 32.920788 147.060852 1237.539062 147.08078 240.201904 149.060791 54.089531 149.076324 338.835938 149.096207 1716.687744 149.113083 69.569054 150.070709 96.650284 153.070297 224.003998 159.060974 51.261814 160.066879 66.162704 161.074646 398.058563 164.064301 23.124712 173.075897 432.211853 176.086868 412.234009 178.102173 449.125092 178.122055 819.479126 178.137955 22.508474 183.057648 115.562408 183.063873 25.386486 188.086716 221.870651 188.095886 31.248016 189.09552 23.625534 190.102127 500.101257 191.114517 102.598198 192.13916 548.786072 203.066544 2987.550781 204.116562 66.50663 204.123672 55.914177 204.138596 810.489014 215.065704 40.074211 216.076248 50.982349 216.118378 120.188217 217.081512 54.661182 219.062393 873.556702 227.066345 107.078812 228.063232 44.277504 229.080841 87.606789 230.152771 37.070232 233.074417 115.293922 236.102158 57.254147 240.073502 113.914734 241.080811 203.593185 242.080399 24.885794 243.084869 195.56221 243.097809 1124.020996 243.117279 52.602386 254.089661 63.165722 255.096878 130.508972 256.106049 429.175568 267.098633 59.342442 269.114319 77.870384 270.108337 451.564789 281.114685 23.941345 283.115662 123.223099 284.124603 6003.8125 284.142487 57.899757 286.144104 50.828732 286.151581 17.405279 287.14621 48.805416 297.123505 33.141857 298.140137 560.620544 312.142792 69.383553 312.156433 14076.657227 312.171051 67.490105 312.181366 19.636972 314.161102 22.125401 315.170074 25.164228 330.167389 934.085938 331.175262 16.946093 433.873718 21.987638 433.966064 25.118177 434.229218 14815.467773 434.255127 65.166161 435.252655 112.370583 435.323914 23.151535 452.223663 76.855492 452.239166 560.849304 453.248779 38.967781 END IONS BEGIN IONS TITLE=CCMSLIB00016265649 PEPMASS=361.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-Dimethylallyl-4,4'-dihydroxy-6-methoxychalcone [CCS=207.173]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(C)(C)c1c(O)cc(OC)c(C=CC(=O)c2ccc(O)cc2)c1 INCHI=InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3 INCHIAUX=KAZSKMJFUPEHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265649 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265649 SCANS=1718 83.661499 11.0 119.483597 11.0 259.624329 11.0 361.462494 11.0 386.856659 11.0 420.191467 11.0 487.228638 11.0 497.838837 11.0 500.168457 11.0 563.347961 11.0 749.955505 11.0 1013.395142 11.0 1096.218628 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265650 PEPMASS=349.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD1480 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1 INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24) INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265650 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265650 SCANS=1719 43.019108 151.949341 44.04026 119.179207 51.015179 181.067307 53.031227 655.980835 54.027493 126.63089 55.022312 126.453339 56.043892 190.990723 57.006901 361.124084 63.992348 73.511658 65.033691 126.42276 66.02948 138.731018 67.024246 121.548599 67.038612 167.646194 69.040703 268.721741 71.025597 434.472168 71.057884 157.535172 72.020752 114.540352 73.975662 135.039444 74.037201 97.071419 75.991455 495.577881 77.010361 159.105988 77.990845 84.780029 78.031181 967.892883 79.026062 110.669487 81.042046 884.692078 82.03717 121.610924 82.058647 68.106133 84.021843 92.150894 85.029739 75.283791 85.977875 157.086838 87.992378 340.803284 92.048622 227.349854 93.043488 275.381927 94.038269 335.606293 96.054482 464.565338 97.017906 698.782166 98.03862 2209.011475 98.070366 930.65564 99.034348 1379.166382 100.988731 172.702103 102.009171 144.709015 103.004471 799.508179 105.001648 126.172752 105.044426 875.023926 106.038857 262.367157 108.045021 65.993439 108.055374 729.194641 109.050362 127.810112 111.994591 80.039543 112.990494 245.313278 115.005562 671.077026 115.03054 238.388489 116.000404 253.00238 117.043526 186.002106 118.041756 60.079784 119.059837 501.796936 120.04187 201.247437 120.055466 686.914429 120.068298 129.179794 121.051109 359.692169 122.070648 92.647881 123.034225 117.108574 123.066498 12914.317383 123.074982 111.055794 124.06218 134.735352 125.050766 24351.144531 125.063393 196.683167 126.047218 206.692093 128.000854 536.854614 128.009033 141.907883 128.026016 61.757675 129.02153 538.903687 129.996307 61.118637 134.071487 217.408676 136.063858 74.552315 139.004593 250.234436 140.000519 558.529846 140.012161 109.371628 141.021164 130.087585 144.020584 398.815338 145.027588 1557.738281 145.050003 146.740158 146.052414 68.001656 146.059692 161.832932 147.053528 226.180557 147.066864 937.626709 148.06192 1712.682983 149.081467 90.048248 153.022202 114.092316 154.017334 194.133011 155.039124 142.565323 156.032883 1005.48114 157.028061 1025.718262 161.082275 148.203781 162.077454 3420.575195 162.091476 74.20433 166.018494 179.898148 167.010696 252.259781 172.061859 236.541473 173.070297 269.924866 174.064804 102.963745 180.034378 130.932465 181.02774 492.564148 183.027435 249.526031 183.043457 3903.131104 185.028183 66.621933 188.082779 155.660202 189.088257 5228.053711 189.107605 93.3246 193.013275 108.927292 197.059082 117.368599 198.052048 187.903854 203.105652 66.075272 208.038681 3050.351562 209.036987 107.982582 209.060593 88.818634 210.031387 64.163986 210.038025 278.808319 210.054092 88.528648 215.104675 177.383499 224.057587 1322.91748 224.066284 71.286125 225.064606 30571.519531 225.083908 173.225006 227.046707 67.613838 227.078033 161.733307 247.110764 85.055946 251.080627 1306.310547 269.069611 92.233299 294.134857 68.729347 296.10553 148.436859 306.068939 70.375816 313.130219 170.6008 332.082153 103.321106 349.109161 9897.420898 351.119202 77.030632 END IONS BEGIN IONS TITLE=CCMSLIB00016265651 PEPMASS=525.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY-377604 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Cc1ccc(Oc2ncc(C(N)=O)cc2)cc1)NCC(O)COc1c2c(ccc1)[nH]c1ccccc12 INCHI=InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37) INCHIAUX=RBSGUQYXRDKPAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265651 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265651 SCANS=1720 53.032242 55.708447 55.047352 307.695343 55.055996 53.121964 56.042694 333.585175 74.05674 2701.51123 79.053345 27.456369 91.05246 136.406204 106.064217 572.168213 107.047104 54.292717 112.039497 48.180092 116.06205 136.407028 120.077888 105.891457 121.039223 606.269226 122.023239 125.195747 128.062469 20.946894 154.064697 69.919708 156.078522 106.572639 168.081329 36.04454 175.084961 43.617847 182.097305 43.727432 184.075577 2004.218262 194.096191 173.318253 196.077087 146.945511 210.090179 113.316612 210.095856 62.186653 215.08107 88.567703 222.09082 1218.652222 226.123367 26.660658 227.081512 931.493225 240.10231 15.363225 241.093857 71.401085 257.128387 1772.317627 257.144196 76.506393 269.128448 7023.581543 269.143158 56.700348 269.152069 38.248989 271.389404 18.881046 525.246704 47.887405 END IONS BEGIN IONS TITLE=CCMSLIB00016265652 PEPMASS=377.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MAK683 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cccn1 INCHI=InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24) INCHIAUX=XLIBABIFOBYHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265652 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265652 SCANS=1721 65.022499 37.144356 73.005188 42.019375 77.035583 331.561005 97.044624 141.361374 101.036713 99.904541 103.053452 1429.355347 109.044044 69.281479 116.049469 531.778625 117.056686 2440.767334 117.069656 87.031693 118.051727 158.597031 121.04351 134.751328 122.053421 76.826485 123.060608 623.190552 129.056854 503.590729 130.064743 1494.608154 131.071426 100.049446 133.043976 133.372971 133.076218 348.510834 136.035721 26.507023 141.044113 111.799011 142.052353 704.873718 143.05983 711.062439 144.068863 69.255287 146.075302 113.743095 150.047012 262.509003 150.99498 44.065952 151.055466 7544.257812 151.653229 12.596663 155.057755 218.068604 155.582901 26.097895 156.056122 425.756226 156.067932 278.346466 157.076324 1669.106079 158.071671 1867.118042 159.067932 111.538231 160.086411 199.286606 166.066193 47.13435 168.056686 238.707428 168.08255 24.554918 169.062576 121.603325 170.069092 177.465164 171.065598 179.038422 171.081299 94.009872 172.075272 276.430328 183.067169 180.688507 184.064529 82.749229 184.075012 575.353516 184.085419 72.837128 185.082779 10801.461914 185.132889 27.174631 186.078278 3241.294678 187.851517 13.768466 197.081604 85.810753 198.077469 2420.787842 199.085785 3226.417236 199.10878 82.405525 200.079956 127.12735 209.068954 52.475109 210.077805 536.943787 211.072952 957.430054 212.092697 508.350372 215.091904 140.059509 225.089218 781.506592 227.104492 2649.38623 228.099136 111.883987 239.102478 186.752396 303.219055 24.61953 335.128876 120.449486 336.127289 85.813286 377.114929 45.287056 377.128052 121.382332 377.152649 50652.8125 377.177765 291.370728 377.42569 27.324938 377.442352 20.723646 377.719391 14.910436 377.935425 60.162231 378.034241 26.91581 378.069763 39.440201 378.616974 38.263084 378.727356 37.430878 378.967682 34.522385 379.117096 16.041288 379.400635 25.870123 379.603149 14.525008 380.069183 25.507271 380.274811 17.514158 END IONS BEGIN IONS TITLE=CCMSLIB00016265654 PEPMASS=372.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BEFLOXATONE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1 INCHI=InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3 INCHIAUX=IALVDLPLCLFBCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265654 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265654 SCANS=1723 43.008217 41.058998 45.022503 25.169161 123.043457 59.74762 123.077972 17.375633 215.031616 31.243771 240.034073 20.942614 END IONS BEGIN IONS TITLE=CCMSLIB00016265655 PEPMASS=439.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PSN-GK1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 INCHI=InChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24) INCHIAUX=DBMFNEZMJWKKPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265655 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265655 SCANS=1724 39.010754 290.794037 41.027512 169.323746 43.008053 66.861992 44.969501 97.445808 55.047569 198.700836 57.06385 140.542145 61.005859 131.616302 67.050797 106.970459 69.06665 110.26487 71.047394 88.622978 75.032112 151.699585 76.983139 86.774025 85.062859 101.686508 89.003639 1668.106812 89.011368 65.745682 91.052391 149.368149 91.995071 229.590759 97.064011 181.963242 107.04763 589.230042 111.154488 11.248163 115.053665 437.305542 117.069847 291.880219 119.006844 8419.321289 119.01371 131.257599 119.01886 59.202671 120.003113 42.478474 121.002548 327.719879 128.062302 512.9104 129.062408 91.208191 129.069382 1547.478271 130.079758 70.500618 132.053223 37.998711 135.026901 27.558002 139.0215 74.48333 141.070587 490.282349 142.078415 1021.199097 142.089386 37.975655 143.078873 150.179779 145.100449 317.364594 147.080643 48.052067 151.021271 113.170128 154.075806 133.239609 154.07901 81.145264 155.084442 612.721252 157.100601 244.157166 160.088806 54.188019 160.121201 33.058167 163.016129 35.286064 165.070511 40.469467 167.087112 32.875107 168.091751 91.975021 169.1017 243.889694 170.109406 1406.272217 170.119614 26.787672 171.11615 150.726028 173.041229 102.276741 175.019302 28.588499 185.133057 54.121735 188.119904 81.364555 191.051285 127.96936 195.048492 239.431549 205.067764 81.667526 209.060623 76.322968 209.07164 81.437721 217.069916 66.234558 221.065369 160.526886 233.061768 239.969086 234.071243 12.745994 247.078995 596.535767 249.093903 428.72467 263.110413 338.53476 275.108521 389.548737 275.115143 27.859921 276.454315 11.305593 293.121155 236.684052 303.106659 99.65332 END IONS BEGIN IONS TITLE=CCMSLIB00016265656 PEPMASS=398.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160978 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12 INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265656 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265656 SCANS=1725 43.00914 49.516415 79.051674 48.770412 85.026299 40.565079 97.062386 32.478947 128.058014 13.457132 137.055359 40.395325 152.032211 37.308052 155.981735 22.28174 156.058426 191.490967 185.01413 39.117054 185.096512 125.891121 186.019531 125.340408 225.109406 18.124697 341.077484 24.791773 398.102234 100.704597 END IONS BEGIN IONS TITLE=CCMSLIB00016265657 PEPMASS=478.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=144170-10-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(NC(=O)C2c3ccccc3COc3c2cc(Br)cc3)c(C(C)C)ccc1 INCHI=InChI=1S/C27H28BrNO2/c1-16(2)20-10-7-11-21(17(3)4)26(20)29-27(30)25-22-9-6-5-8-18(22)15-31-24-13-12-19(28)14-23(24)25/h5-14,16-17,25H,15H2,1-4H3,(H,29,30) INCHIAUX=AJLGIHBSQSODDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265657 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265657 SCANS=1726 43.044018 127.443794 77.034477 136.811539 91.052147 572.557678 92.047462 268.92688 94.063751 1795.941895 94.075096 39.665279 103.051445 104.184708 119.084785 92.741325 122.059235 663.119873 131.073227 88.147514 132.043137 1062.722046 136.112122 790.824036 144.081177 1304.65918 148.112152 117.074799 162.091095 122.592148 162.130478 222.876511 165.069336 7178.520996 166.077408 8530.199219 166.08847 124.033859 174.091599 461.596313 176.144913 83.369415 177.07164 84.295448 178.077118 1483.244629 181.064178 73.518593 184.95961 336.740234 186.951935 87.442131 193.062759 266.225647 194.072342 5444.765137 194.096161 1445.301636 198.097443 60.740078 205.062256 136.445877 221.059525 474.625824 222.06694 1735.116211 222.092651 942.755554 236.109818 99.517349 236.145447 151.934128 244.995895 1160.482178 252.137192 379.782684 258.992767 75.777267 264.140778 79.778099 272.99057 7127.838867 273.014191 96.221901 274.98941 3720.576904 275.007935 749.452515 275.020691 82.592979 300.985352 90.148346 302.982025 114.038025 394.04248 2978.327393 396.041595 1545.94458 436.090271 3521.308594 438.088654 2141.673828 460.127472 63.814877 462.120697 56.777267 478.13678 1106.98584 END IONS BEGIN IONS TITLE=CCMSLIB00016265658 PEPMASS=311.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163152 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1 INCHI=InChI=1S/C18H22N4O/c1-19-16(23)15-12-21-17-18(7-9-20-10-8-18)14-5-3-2-4-13(14)6-11-22(15)17/h2-5,12,20H,6-11H2,1H3,(H,19,23) INCHIAUX=JWSRSTWSGQGPBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265658 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265658 SCANS=1727 42.034744 374.678253 44.049683 160.408188 54.034519 131.995117 56.049496 1465.077881 68.050468 38.699203 69.045029 195.299469 81.044273 452.971375 91.055016 296.080566 95.02417 623.499878 95.061707 134.41951 105.069443 92.352478 106.053139 187.369064 107.022186 174.959137 115.054214 825.485168 117.070412 387.963806 119.084976 116.48317 120.068192 126.995346 121.040009 176.167374 126.067459 388.791351 127.053505 86.923042 128.046814 77.297943 128.06189 1130.911987 129.069824 1645.076904 130.064758 81.489532 139.055511 75.020058 140.048615 36.522903 141.069702 595.785217 142.063431 101.132309 142.07785 887.757812 143.078323 101.23761 143.092072 108.577499 152.06308 177.336044 153.070465 306.548065 155.085632 80.752419 157.101135 560.634705 166.066772 149.350464 167.07373 447.760864 167.086166 255.865967 168.080399 950.945923 169.101486 148.96254 178.067062 65.105637 180.080139 427.321381 181.073898 291.783417 183.092285 183.94957 186.128128 1150.199341 193.076248 326.53537 194.081085 301.388153 195.092041 353.956268 197.107468 327.76828 206.085602 190.770676 207.090668 449.790649 210.115234 198.15683 211.085709 78.278938 223.084976 190.229767 223.094406 35.875343 225.139084 880.371582 235.086334 483.615479 237.099762 81.635208 237.139221 217.10611 239.119156 35.402771 240.110535 86.302498 251.119263 348.617035 252.125092 59.692425 254.129028 6782.67627 254.165131 222.028885 263.119415 620.440002 265.120758 130.307861 266.116241 28.240997 266.129272 2861.675537 267.136139 8023.077637 282.133606 62.081909 282.160034 1048.869385 282.170197 83.167572 294.160797 9797.198242 309.161896 79.759254 309.170868 761.502197 311.187225 15446.999023 311.196381 35.527851 312.200409 208.724533 312.437775 30.538183 END IONS BEGIN IONS TITLE=CCMSLIB00016265659 PEPMASS=330.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=398MJD2ACQ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2nn(CCN3CCOCC3)c(=O)c(C)c2)c1 INCHI=InChI=1S/C18H23N3O3/c1-14-12-17(15-4-3-5-16(13-15)23-2)19-21(18(14)22)7-6-20-8-10-24-11-9-20/h3-5,12-13H,6-11H2,1-2H3 INCHIAUX=MFRBFANVIMHOEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265659 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265659 SCANS=1728 44.048901 101.457283 45.033165 100.097885 66.034264 1552.571777 70.064827 1230.97876 72.086609 77.076187 77.038689 4445.902344 78.033791 78.860893 79.054031 720.881592 80.049934 255.206238 81.056526 112.151611 82.064949 642.839478 84.079941 554.020813 86.096542 382.254486 91.055115 444.861542 92.026299 1601.835083 92.049072 552.579102 94.028023 1345.891479 94.055603 163.85965 94.065582 187.125504 100.076012 440.902466 105.043953 212.731857 105.069702 92.281769 106.064888 374.280914 107.049606 2675.095215 108.057678 198.05513 114.09127 4385.964355 115.053154 418.520264 116.049995 183.172226 116.062943 957.679199 118.040634 159.422104 119.059761 79.260071 120.043327 121.373016 120.082909 85.008957 129.06987 152.177582 130.065048 322.163147 131.072784 472.514862 132.041611 125.899574 133.053299 515.155212 134.060593 1221.025146 135.045349 101.1754 135.055084 513.262695 144.057755 583.769958 145.087738 193.892044 147.069138 294.505066 147.077576 130.692719 148.075516 306.569641 149.083694 500.316437 155.072296 1101.970581 157.075531 320.344452 157.084824 147.293335 158.059311 400.912201 159.068344 684.922424 159.081635 513.549683 161.043884 83.147057 169.075317 526.747314 171.080399 49.902935 171.092194 781.888245 172.075317 2546.145752 174.065933 42.052994 176.070679 167.904739 182.083771 98.256386 183.067291 1189.264771 184.100861 92.297073 185.070496 1207.604492 185.082977 80.738091 186.054581 295.36972 188.106583 190.723419 197.071503 826.102112 198.089493 261.505737 199.085861 1004.739014 200.073746 149.639709 200.094376 3857.600342 201.066864 79.510941 201.080215 380.110565 211.061584 356.239563 213.067184 557.610291 213.101395 95.964073 215.119293 449.546906 216.1026 709.553528 217.097366 692.305481 226.084793 573.407776 228.08902 2991.030518 242.79097 45.596363 242.997192 16.929096 243.060852 45.248184 243.112625 86660.609375 243.131744 1926.740479 243.563644 177.652817 243.573456 171.622742 244.504425 36.507549 244.722 12.326042 244.784668 18.085135 330.181946 506.711243 END IONS BEGIN IONS TITLE=CCMSLIB00016265660 PEPMASS=299.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cloximate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=NOCC(=O)OCCN(C)C)c1ccc(Cl)cc1 INCHI=InChI=1S/C14H19ClN2O3/c1-11(12-4-6-13(15)7-5-12)16-20-10-14(18)19-9-8-17(2)3/h4-7H,8-10H2,1-3H3 INCHIAUX=TXUGZLRUFAAHAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265660 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265660 SCANS=1729 41.039227 78.910309 42.034077 1169.712158 44.049736 3167.630371 44.05658 35.983074 45.033798 834.775085 56.049755 699.662781 57.057587 1472.997437 70.06488 3379.158447 72.063187 135.174881 72.06852 28.350262 72.080894 29402.058594 72.08847 313.700043 72.155624 13.501978 72.326492 14.946306 73.028183 100.977318 73.077873 151.096985 75.02298 1318.796875 78.410629 18.913216 93.035309 143.418152 101.023239 1028.307251 110.999657 5219.960938 111.008553 201.035782 129.010437 757.376465 129.019028 71.065147 130.086365 122.27607 139.005905 1660.321777 141.003464 295.618042 146.080063 119.446205 152.026291 2327.502686 154.022064 174.868362 END IONS BEGIN IONS TITLE=CCMSLIB00016265661 PEPMASS=413.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opicapone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2noc(-c3cc([N+](=O)[O-])c(O)c(O)c3)n2)c(Cl)[n+]([O-])c(C)c1Cl INCHI=InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3 INCHIAUX=ASOADIZOVZTJSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265661 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265661 SCANS=1730 108.021027 120.542145 136.015396 393.450714 182.00676 568.819885 213.991501 25.116652 215.000626 95.533836 215.989304 42.085602 280.000092 60.574314 304.999908 63.487118 319.998718 183.96283 367.016205 39.914684 413.006927 230.56749 END IONS BEGIN IONS TITLE=CCMSLIB00016265662 PEPMASS=424.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RG-12525 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(Cc2n[nH]nn2)c(COc2ccc(OCc3nc4ccccc4cc3)cc2)c1 INCHI=InChI=1S/C25H21N5O2/c1-2-7-20(19(6-1)15-25-27-29-30-28-25)16-31-22-11-13-23(14-12-22)32-17-21-10-9-18-5-3-4-8-24(18)26-21/h1-14H,15-17H2,(H,27,28,29,30) INCHIAUX=JELDFLOBXROBFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265662 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265662 SCANS=1731 55.017696 542.614014 77.038399 140.183517 78.044914 80.122162 83.012383 368.394745 91.053833 1352.810547 91.063843 61.903912 93.071136 29.5627 103.054993 166.432098 104.060333 128.917496 105.07093 36.68504 115.054604 2823.388916 116.04895 664.427429 117.070114 580.909973 118.065369 1118.566772 118.078789 73.308739 127.054428 76.742996 128.049606 1674.6604 128.061203 116.541145 129.051147 44.949062 129.069931 499.417816 130.065231 1582.572998 130.072556 15.26075 133.077194 223.771362 140.049667 225.041275 141.070847 218.02803 142.065094 6721.169434 142.993317 20.362925 143.035019 65.171677 143.047623 54.525093 143.058029 37.893227 143.063721 59.272755 143.072769 39244.429688 143.085434 328.548004 143.096039 31.567987 143.286575 26.482529 143.41951 16.818836 143.443954 38.694332 144.043335 46.931114 144.055923 18.150045 144.068893 25.828562 144.156631 22.411102 144.358643 14.740281 144.60939 18.894766 145.492737 23.103928 146.06076 197.481796 146.078705 51.243389 153.070419 140.798508 154.06459 65.993713 154.077606 100.060394 155.085159 461.328461 156.081116 58.091671 160.075958 231.86203 161.070099 113.777122 165.069412 465.040253 167.073151 172.871002 167.086151 119.973846 168.079895 308.696808 173.081451 1903.424438 180.080536 103.203293 181.064728 15.06354 182.06015 85.110428 182.09256 22.705824 183.079239 927.762329 184.089188 34.345619 193.067307 11.247003 194.072388 76.614914 195.082825 64.329369 195.097931 42.846794 196.075119 186.214645 197.080765 124.451149 197.090485 28.078037 205.086151 22.487431 206.096283 74.426285 208.074081 70.035522 211.074051 465.267303 211.08194 94.23188 212.079163 29.882372 218.097244 106.898201 220.075821 70.507851 222.092255 93.20507 225.103378 69.770538 232.11438 40.256165 234.089127 310.096619 235.102417 32.261246 236.070541 669.829529 236.111267 40.587536 237.09642 85.385941 237.103775 111.380684 238.090057 71.330391 244.111938 61.971382 249.097595 31.873795 249.105042 35.140274 250.078598 67.405472 250.085739 630.510681 251.094391 330.080933 252.098206 109.769867 252.102356 1093.087646 253.09671 87.308327 253.100571 74.966873 254.105652 217.824371 256.109314 49.370564 262.086151 101.691566 263.097748 75.075653 264.101074 28.715862 269.108002 38.258064 269.11731 15.271875 284.143707 52.317131 293.119965 56.619057 294.123932 16.537352 308.142426 236.764343 326.153229 221.007553 336.137268 427.423096 340.135101 46.466888 350.152008 28.239864 353.13736 67.656395 354.14325 132.777313 354.150024 1607.57373 354.16391 16.300556 355.16864 29.716616 378.161987 24.41078 379.1362 39.939777 379.145111 357.060516 381.153992 39.795113 381.159058 341.130096 396.171143 729.842346 END IONS BEGIN IONS TITLE=CCMSLIB00016265663 PEPMASS=333.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162806 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccncc2)c1 INCHI=InChI=1S/C17H17ClN2OS/c1-12(2)7-10-21-16-11-14(3-4-15(16)18)20-17(22)13-5-8-19-9-6-13/h3-9,11H,10H2,1-2H3,(H,20,22) INCHIAUX=HGXQOYDIHGAMGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265663 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265663 SCANS=1732 39.022526 58.535519 41.039242 160.409363 50.016052 83.144279 51.024651 61.262146 52.030853 175.184708 56.393898 34.872932 68.049644 1188.733521 69.070007 188.064972 78.033401 1483.537598 79.041634 8535.791016 79.048218 140.750031 79.052849 68.116447 80.049217 1294.499512 93.05732 71.437798 96.002144 137.557358 97.010452 166.773499 98.998932 146.190445 100.003838 126.156174 105.044792 7000.148926 105.055611 58.211929 106.054443 25.80645 106.060913 34.003433 109.012383 78.511063 111.014511 294.243103 111.904587 12.273808 111.989647 61.829384 112.02169 57485.785156 112.030731 33.079029 112.034706 310.343933 112.24572 19.013655 112.596611 28.694481 112.74585 44.659878 112.809616 24.554379 112.996529 17.193029 113.276131 25.062607 114.017357 439.084869 117.054733 44.048721 122.005768 467.850647 123.013504 2442.987305 124.021538 95.816711 125.00647 38.927025 128.00116 41.795944 145.065735 59.559681 155.061508 73.252518 156.067001 166.516068 157.075806 200.651108 159.9758 66.403191 160.982117 52.444511 168.067291 348.106232 169.079254 45.851887 173.033005 57.101517 174.035385 130.735916 197.070221 20.020704 199.029648 76.752472 199.032837 63.396397 200.039917 3769.865234 200.048172 33.225956 200.054413 145.687164 201.047684 13953.833984 201.065567 79.577065 202.688889 16.762541 203.03537 50.643337 203.043594 59.758236 227.026993 549.890015 228.03476 5210.295898 229.05809 98.779274 229.106155 16.213947 230.029938 16.409397 231.031845 323.35025 232.039246 1234.411255 235.009872 57.09341 236.016449 727.02832 238.012299 93.379494 245.049561 111.35479 263.003387 423.59671 265.019165 2956.852783 265.039093 49.027023 266.015411 94.690025 285.07373 25.36274 300.100922 32.191616 333.081055 108.820755 333.090027 44.500694 END IONS BEGIN IONS TITLE=CCMSLIB00016265664 PEPMASS=447.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trilaciclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2cnc(Nc3ncc4cc5C(=O)NCC6(CCCCC6)n5c4n3)cc2)CC1 INCHI=InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29) INCHIAUX=PDGKHKMBHVFCMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265664 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265664 SCANS=1733 58.065304 149.095581 70.065323 1015.900024 95.084114 183.371552 97.076309 358.016846 133.077835 129.292984 176.116684 170.409332 308.161377 518.144531 310.181915 90.125252 336.158203 4401.720215 376.186859 91.06794 447.262115 9307.90918 END IONS BEGIN IONS TITLE=CCMSLIB00016265665 PEPMASS=311.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lintopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN=C1CNC(=O)c1cc(Cl)c(N)cc1OC INCHI=InChI=1S/C14H19ClN4O2/c1-3-19-5-4-17-13(19)8-18-14(20)9-6-10(15)11(16)7-12(9)21-2/h6-7H,3-5,8,16H2,1-2H3,(H,18,20) INCHIAUX=MJCKISCWHDATBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265665 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265665 SCANS=1734 44.050858 230.928833 58.064861 249.008926 63.022877 87.685051 71.06057 192.806061 72.080902 1522.889771 78.033669 239.325623 83.060127 294.766876 90.033524 2726.73999 93.057312 1317.923706 99.092056 2441.105225 113.003006 1623.872437 115.000137 151.261551 120.044662 128.878983 126.010483 2552.916016 126.10141 139.190384 128.005341 197.032471 128.025818 1042.524048 128.118301 4401.943848 140.997223 5643.623535 142.994461 439.049835 144.020584 102.067619 154.005997 443.08728 156.020996 421.09256 168.992325 1488.696533 184.015762 26634.552734 184.031464 138.112213 186.012939 1477.113037 186.998581 70.955521 187.005432 187.925262 278.093567 86.10498 311.126465 582.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016265666 PEPMASS=408.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP5878 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24) INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265666 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265666 SCANS=1735 44.050293 73.699516 45.033802 201.537415 63.024155 70.451698 65.037712 84.066681 68.036758 500.565308 69.044662 1323.041382 72.04425 316.443359 77.038582 201.12149 79.05352 119.69648 81.015556 121.512604 81.044655 891.578491 82.039101 58.093903 83.029594 495.950195 83.047455 728.259888 83.058838 82.116364 84.044159 133.396622 84.055809 444.591064 89.038033 70.479759 91.054337 137.739487 93.043823 70.665802 94.039803 1086.802979 94.053436 141.304565 95.023361 88.185432 95.030716 155.522278 95.039917 54.06596 95.060753 51.227707 96.031364 198.299072 96.036316 315.517303 96.055267 745.328186 97.044754 245.804474 101.019608 220.521896 106.03981 54.399635 107.029129 70.645027 107.035767 108.508385 107.047989 147.181824 108.055962 507.638184 109.044937 1789.693726 110.034691 586.295959 110.071228 65.429871 111.043053 295.680847 112.064072 185.430389 114.027779 532.987061 116.043144 74.940567 119.036835 58.502941 120.055725 484.555237 121.051239 347.808777 121.063782 159.268539 122.035637 297.550507 122.058594 616.274902 122.071198 67.810028 123.024689 89.577423 124.0504 157.793121 126.047714 110.137321 126.065956 101.006699 127.035782 970.197876 127.042038 61.125423 128.079971 53.879749 129.015335 249.241394 129.0504 118.207314 132.043045 218.925613 133.051056 470.724884 134.071274 85.319786 135.066788 1409.539185 136.050873 146.099121 137.040634 86.577019 137.083115 84.720894 138.028946 91.306702 138.066513 669.78833 139.055573 235.807175 139.07428 1245.707397 142.021408 90.933678 144.038208 2528.268799 144.05426 101.402359 147.065277 111.724075 148.063309 235.09935 148.073898 196.164703 149.046402 119.238167 149.057495 83.399239 149.068893 465.606842 150.0345 88.727242 150.053726 418.051849 150.064911 69.677254 152.049118 84.250427 153.037704 77.605644 155.048752 68.43998 157.008591 96.412186 157.046082 729.786804 159.061081 55.355316 160.038284 100.962517 160.060867 90.862579 161.046249 157.008789 162.077469 1917.638062 162.086609 55.034763 163.060547 444.095276 165.058685 149.344864 165.076797 590.030579 172.032684 895.525452 174.076935 182.463104 176.067093 222.151978 176.094864 102.832466 177.064697 536.517944 177.077087 147.924072 181.054886 53.434933 186.049484 52.869125 187.056274 12690.500977 187.070602 168.414612 190.072556 648.823364 193.071487 548.709839 193.095367 1193.085327 193.102936 69.66835 194.080627 89.569687 194.091248 65.360741 196.055405 54.897743 196.076859 111.472275 197.051956 56.939854 200.064377 241.91449 203.08194 83.627357 204.063293 252.949738 206.105362 59.032856 208.080933 84.188477 216.08316 1697.628418 220.082214 562.564819 221.090897 9494.271484 228.082184 251.129913 235.088608 53.516083 240.070694 209.702026 255.095016 222.607346 268.089722 85.536591 270.108185 65.94368 281.069794 84.487335 283.08493 54.866081 297.10672 55.513069 310.099609 386.771393 324.110382 85.134476 324.120056 72.757614 334.111847 80.08564 335.101471 49.551407 337.106873 156.038284 337.113556 188.47818 351.127136 675.791626 360.149811 56.836285 364.122345 101.363556 365.107391 224.061996 380.154358 1513.089722 381.136475 1016.147583 381.151917 197.643753 390.130005 53.196362 408.148468 4118.57666 408.173645 91.868973 410.147278 85.232948 END IONS BEGIN IONS TITLE=CCMSLIB00016265667 PEPMASS=494.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-384 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35) INCHIAUX=CLHMYBJIOZXCEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265667 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265667 SCANS=1736 55.055367 72.859322 58.064972 422.095184 69.05571 46.848885 72.044937 87.364845 79.059746 21.334333 82.065315 56.316868 84.081062 1833.753418 85.077019 74.183205 91.053627 135.268539 110.096581 334.972321 133.101578 391.2164 146.021072 205.022675 150.12854 339.416443 161.098129 40.311176 163.0466 205.371902 164.029602 10.250677 178.122177 903.695007 178.148071 16.56851 187.046967 55.760086 189.062714 5712.007324 189.079514 158.836609 190.08194 10.962662 193.131882 106.686981 200.057968 11.600369 215.078873 5595.963867 215.089462 297.312378 216.074097 330.437286 216.101578 31.641209 218.154831 102.174026 229.102173 47.159611 230.08757 64.507965 232.098938 19.149462 232.104736 464.961823 235.181183 1753.190063 246.124588 82.130592 263.176025 322.315094 272.090973 41.636833 272.119141 72.901817 272.137085 37776.164062 272.156494 325.723145 273.130707 353.765533 273.16394 22.519907 273.478882 10.594042 273.67749 17.791412 274.51358 14.649823 306.213135 39.409893 307.224976 51.24609 474.264099 79.3881 494.2742 4195.35791 494.29895 31.276279 494.305908 27.36615 494.351837 12.099117 495.31076 111.703659 END IONS BEGIN IONS TITLE=CCMSLIB00016265668 PEPMASS=470.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163251 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1 INCHI=InChI=1S/C23H27N5O4S/c1-3-7-18-10-11-20(27-33(31,32)15-17-8-5-4-6-9-17)23(30)28(18)14-22(29)26-19-12-13-21(24)25-16(19)2/h4-6,8-13,27H,3,7,14-15H2,1-2H3,(H2,24,25)(H,26,29) INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265668 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265668 SCANS=1737 65.039154 484.964996 80.050636 351.471344 91.054169 29074.15625 91.059708 86.255188 91.666893 31.754759 92.049263 833.638855 93.044952 110.225296 94.064896 675.332642 95.059937 1506.108887 97.075996 95.247375 105.044327 440.511627 106.065277 235.794785 108.056763 113.08419 108.067917 406.902252 108.081902 996.200439 109.075912 2281.613037 109.083031 76.040329 117.045197 153.802124 118.065399 653.848999 119.060677 2077.820312 120.043701 174.285156 121.076195 610.627197 121.088577 283.069153 122.072395 1100.327759 123.056221 978.729126 123.079857 1198.483154 123.092705 488.779694 134.071777 256.972748 135.056488 242.652908 135.092056 3283.531494 136.063217 2210.47168 136.086945 13226.551758 136.096146 316.234741 136.101532 163.355606 137.082245 588.607849 137.107422 987.836609 147.055908 1500.821167 149.057343 438.453705 149.071259 562.355896 149.084213 263.167175 150.066528 3436.463623 150.077423 624.256836 152.094177 1304.164062 153.102646 1314.230957 163.057648 37.96838 163.072708 700.201294 163.086136 966.711487 163.105774 35.109482 164.058258 348.891205 164.08165 4692.519043 164.094727 1228.861206 165.10231 9581.420898 175.089828 77.362846 177.065414 124.893799 192.089401 1211.406006 193.096832 10332.837891 193.111923 28.068329 193.116653 64.057869 199.054214 84.615982 210.128403 119.331375 212.114426 123.199181 212.14772 69.94178 213.101242 612.066711 225.135605 73.584831 226.133713 947.741516 239.051514 91.894211 240.113312 248.42865 241.134415 169.572815 242.140549 1862.589966 254.127335 375.930084 255.148636 2058.395996 272.140778 188.211517 283.143585 1484.185059 297.158875 68.254845 347.105743 1559.796875 470.188843 115.344643 END IONS BEGIN IONS TITLE=CCMSLIB00016265669 PEPMASS=492.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163251 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1 INCHI=InChI=1S/C23H27N5O4S/c1-3-7-18-10-11-20(27-33(31,32)15-17-8-5-4-6-9-17)23(30)28(18)14-22(29)26-19-12-13-21(24)25-16(19)2/h4-6,8-13,27H,3,7,14-15H2,1-2H3,(H2,24,25)(H,26,29) INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265669 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265669 SCANS=1738 173.070587 11.0 188.08374 88.0 188.09021 63.0 393.185394 11.0 491.997009 11.0 848.058167 11.0 1291.908936 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265670 PEPMASS=530.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9765574 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33) INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265670 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265670 SCANS=1739 152.034149 78.330933 236.084717 52.895733 264.083954 52.426842 532.066345 49.457706 END IONS BEGIN IONS TITLE=CCMSLIB00016265671 PEPMASS=508.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9765574 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33) INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265671 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265671 SCANS=1740 39.023853 84.647964 56.049622 72.374992 65.039177 219.832764 67.054222 7331.121582 67.060287 122.260895 77.038574 482.494781 77.044884 24.273039 84.044373 4230.712402 84.055023 65.634773 85.027832 201.905792 95.049095 1029.424927 102.055023 2242.853027 105.033493 3097.588623 105.042259 53.178123 130.049973 4534.22998 131.033798 58.676281 134.960495 36.853958 146.045212 66.726974 148.060349 2968.628662 188.950333 1001.644714 190.946442 268.475006 196.094666 158.519089 224.0905 38.78553 242.10231 2933.464355 254.996689 198.751389 266.997131 1093.432617 268.994019 528.508972 333.044434 452.604492 333.055969 93.033707 335.042206 243.667999 361.044525 111.926704 363.03302 165.834946 END IONS BEGIN IONS TITLE=CCMSLIB00016265672 PEPMASS=451.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RP60556A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C(=O)O)c(=O)c2c1nc1cc(N3CCN(c4ccc(F)cc4)CC3)c(F)cc1c2 INCHI=InChI=1S/C24H20F2N4O3/c1-28-13-18(24(32)33)22(31)17-10-14-11-19(26)21(12-20(14)27-23(17)28)30-8-6-29(7-9-30)16-4-2-15(25)3-5-16/h2-5,10-13H,6-9H2,1H3,(H,32,33) INCHIAUX=YYHFVZLNDMSUBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265672 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265672 SCANS=1741 110.036858 54.89719 124.055679 54.720413 136.055283 105.821663 138.072128 195.723389 270.104095 808.25769 407.168823 191.839066 END IONS BEGIN IONS TITLE=CCMSLIB00016265673 PEPMASS=453.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ensaculin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCN(c3ccccc3OC)CC2)cc2c(C)c(C)c(=O)oc2c1 INCHI=InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3 INCHIAUX=FQELZLMTAPJJOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265673 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265673 SCANS=1742 29.797516 10.522106 70.064514 439.795837 72.080894 54.444126 84.080208 225.661179 98.095772 114.079979 107.049202 53.010445 134.058914 303.404755 136.075241 95.938904 150.091095 209.481903 177.102936 127.444122 205.133972 634.893127 219.147354 140.65274 453.237854 1186.986816 END IONS BEGIN IONS TITLE=CCMSLIB00016265674 PEPMASS=304.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clofarabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1 INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16) INCHIAUX=WDDPHFBMKLOVOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265674 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265674 SCANS=1743 41.038364 140.23497 45.034046 498.778198 69.032753 235.062042 80.023689 190.380768 92.024239 169.848007 107.034996 715.073303 109.048767 75.636681 134.046021 5498.114258 134.059814 40.532764 170.023071 7124.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016265675 PEPMASS=514.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-FHV8MGN2OE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1 INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38) INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265675 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265675 SCANS=1744 28.421822 13.947594 42.033417 268.952209 44.047794 122.679916 58.064705 7701.938965 106.065804 115.46785 118.064377 154.105835 130.065262 350.710754 132.080612 626.879883 144.080765 316.251709 145.47168 13.487405 160.073044 55.601387 161.10675 362.475861 166.078339 116.632393 178.077621 207.442871 179.047623 18.853432 179.085678 25108.931641 179.097916 83.137215 179.104004 88.773552 179.293045 33.7314 180.185623 20.54874 180.348801 33.183559 181.1017 249.605881 194.097427 132.820953 196.112808 430.105164 204.080063 29.89345 205.09343 21.996588 215.084671 29.276421 222.09288 710.785034 229.134186 42.303333 253.13472 299.668335 257.128021 92.168861 310.188843 110.381966 327.184662 92.451767 353.15213 38.538986 353.164978 464.004669 355.179688 1443.504272 355.201752 61.178116 372.207245 3739.270752 372.223816 12.30364 372.233948 91.128723 384.207184 650.357239 398.185364 2690.496582 400.180939 49.767471 412.240051 935.455322 429.228546 2908.225098 430.261902 11.15062 441.227753 59.697224 457.226013 241.017197 457.26062 828.552917 457.265747 221.446793 466.211212 35.985321 471.277802 40.617569 483.237396 56.210545 514.280396 160.541428 END IONS BEGIN IONS TITLE=CCMSLIB00016265676 PEPMASS=536.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-FHV8MGN2OE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1 INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38) INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265676 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265676 SCANS=1745 151.084686 160.414902 461.192719 693.187866 479.243713 889.39917 505.221405 890.986023 506.211151 100.861816 536.263977 12460.224609 536.287537 175.387329 END IONS BEGIN IONS TITLE=CCMSLIB00016265677 PEPMASS=384.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORG-28611 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(ccc1)c(C(=O)N1CCN(C)C(C)C1)cn2CC1CCCCC1 INCHI=InChI=1S/C23H33N3O2/c1-17-14-25(13-12-24(17)2)23(27)20-16-26(15-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-3/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3 INCHIAUX=ONXJNAIZJKLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265677 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265677 SCANS=1746 39.022697 186.292282 41.038109 73.400063 53.03833 210.688782 53.045479 32.923809 55.053902 12415.15625 55.061035 62.804363 55.069508 31.941982 55.482872 19.666096 55.617489 11.323056 67.055901 83.72039 69.069687 1612.120972 69.073425 49.660957 91.056206 33.41975 97.100464 2354.846191 97.106628 139.52417 97.156105 13.257792 103.041519 70.305069 103.212502 52.878468 118.06459 428.857971 131.036835 208.83287 131.047043 58.967686 146.059433 545.36554 158.933929 25.438295 159.014343 10.881521 159.031204 4590.193848 159.043762 154.559921 160.030472 68.10434 160.075027 127.791664 173.924515 33.825199 174.054886 23126.027344 174.0634 79.899002 174.070297 164.026321 174.086716 24.962099 174.513947 11.963559 174.90976 10.926339 174.959885 16.536699 175.069839 47.248043 175.078888 48.945099 175.290924 12.144705 176.065811 35.926388 188.071136 67.708366 269.989929 11.236498 270.083801 16.725506 270.12442 39.83952 270.148712 43552.148438 270.168121 365.973206 271.018799 13.992604 271.083527 19.61816 271.105927 16.800138 271.118103 10.665575 271.143158 30.251593 271.238922 11.214451 271.282318 10.531425 271.30365 12.862545 271.402466 13.108329 271.422791 13.111878 271.463318 22.088047 271.78302 19.36941 271.834686 12.599668 END IONS BEGIN IONS TITLE=CCMSLIB00016265678 PEPMASS=437.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flurandrenolide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3 INCHIAUX=POPFMWWJOGLOIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265678 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265678 SCANS=1747 43.053051 32.662739 55.017445 355.944275 59.049595 303.973999 67.054901 143.072098 69.033058 126.312233 81.070564 102.335709 83.049202 271.879486 83.084747 32.104206 91.053947 396.070526 93.069 232.426804 95.049591 88.307632 95.084435 62.455242 97.027855 80.449265 97.064049 287.295898 99.04493 132.357132 101.023514 62.866619 105.069221 658.063232 107.048897 47.220406 107.086777 70.032394 109.064537 319.306213 117.071411 134.463806 119.048637 86.689087 119.085442 436.871063 121.064262 676.890259 123.079437 96.55587 127.055649 236.705444 129.068527 106.284424 131.085388 252.56662 133.063873 126.88726 135.080734 238.988098 137.058868 65.921768 139.055695 315.285278 139.073318 130.921509 141.05397 70.097191 141.069336 163.969269 143.084137 218.530457 145.062973 66.396065 145.099579 188.407089 147.079849 182.090012 147.116898 66.297592 155.087585 81.764877 159.115082 66.845436 167.751343 20.757341 169.100281 113.254349 171.080261 423.783417 171.109634 22.827114 180.092972 61.385914 181.103104 361.619354 183.118149 104.06218 187.076263 42.89193 189.089005 44.863823 193.101532 138.462662 197.10318 49.093056 199.145874 84.076897 207.115601 45.921356 209.132263 204.34465 209.479553 39.575527 220.119995 66.049194 221.134796 25.67345 225.118851 67.921204 225.126938 240.161697 227.144211 410.678223 235.151474 25.388906 237.093674 38.681267 237.123322 92.752815 239.143143 211.904144 243.118576 64.814438 247.148758 255.053085 250.135864 129.285217 252.149033 71.416664 259.114899 51.535229 259.146423 98.886688 261.167145 104.558586 265.125031 76.312035 265.153381 109.391479 265.158997 212.912231 277.1586 254.676224 279.140686 64.409691 282.161224 59.018501 283.13269 53.225677 283.171783 197.283005 285.163971 326.037689 289.157593 56.195293 295.169464 130.873672 297.161163 70.297676 303.175385 209.008362 313.181213 41.837681 315.170258 97.298233 323.162506 322.52713 325.160645 100.088936 331.168701 32.075375 343.170959 201.282013 361.181183 323.963654 437.231903 228.882523 END IONS BEGIN IONS TITLE=CCMSLIB00016265679 PEPMASS=410.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162983 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1Cc2c(ccc(C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)c2)O1 INCHI=InChI=1S/C18H16ClNO6S/c1-25-18(22)17-9-12-8-11(2-7-16(12)26-17)15(21)10-20-27(23,24)14-5-3-13(19)4-6-14/h2-8,17,20H,9-10H2,1H3 INCHIAUX=ZMXDAOKWCOENPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265679 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265679 SCANS=1748 75.021988 101.880699 89.036911 49.214981 91.053146 225.253784 110.999008 1005.43573 111.012535 15.34314 112.996246 154.692047 119.048599 247.144653 129.009232 71.927376 130.065964 152.417068 130.073776 62.18364 131.048798 84.33799 139.005676 556.07135 145.029358 94.796394 146.059799 190.721237 158.059326 296.782959 159.044159 41.07645 173.022781 72.984207 174.056198 129.030609 174.962585 819.46283 176.955933 45.021156 191.0737 51.667305 205.049728 349.238678 235.08432 57.459496 END IONS BEGIN IONS TITLE=CCMSLIB00016265680 PEPMASS=371.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mitoglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24) INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265680 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265680 SCANS=1749 77.0383 507.267639 79.053673 197.435287 91.053307 331.267639 93.069618 634.506653 106.064423 3289.856201 120.081665 77.315567 121.088387 1980.930786 148.075485 2687.235352 208.110855 104.433456 237.115326 2314.471191 282.094391 336.739288 353.093689 1617.94104 END IONS BEGIN IONS TITLE=CCMSLIB00016265682 PEPMASS=466.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-QCP8DW2G1R [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1 INCHI=InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30) INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265682 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265682 SCANS=1751 43.01754 4100.90332 45.188831 29.006203 69.032867 3510.742188 69.04261 235.013794 69.068756 35.505875 77.038139 220.869492 79.052986 90.391502 83.048676 31.77566 83.085785 98.461891 91.040878 109.1353 91.056633 89.656433 93.069267 86.974892 97.064911 62.832951 99.042992 90.879509 107.048126 149.686478 107.084038 68.458908 119.037758 151.574387 133.063171 198.791336 133.974304 113.130371 134.016724 71.289558 134.04097 186.936478 134.059372 56881.394531 134.072845 669.641357 134.224121 32.248676 134.404602 22.800611 135.04393 1215.261353 135.054077 73.295006 135.322327 20.134937 147.044739 140.558624 149.059311 4075.104492 160.075836 101.36541 165.125336 67.174393 201.935638 47.506489 201.988464 42.487106 202.031921 16.962204 202.046509 79.362015 202.086929 94823.0625 202.103622 2095.051025 202.165436 13.219431 202.807739 32.406471 202.878586 41.81953 203.110626 67.101166 203.586121 49.960598 203.632416 13.091846 203.781204 13.98921 203.828217 10.28645 203.889496 18.736938 204.03157 36.559326 204.100464 251.501038 220.097229 386.294067 279.155518 71.692825 END IONS BEGIN IONS TITLE=CCMSLIB00016265683 PEPMASS=488.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-QCP8DW2G1R [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1 INCHI=InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30) INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265683 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265683 SCANS=1752 81.068756 28.720438 99.044594 66.66227 134.060776 316.476318 163.071716 95.338516 202.087082 156.257996 340.151367 12822.054688 340.164673 84.214699 342.163849 34.931946 488.204468 5830.40918 END IONS BEGIN IONS TITLE=CCMSLIB00016265684 PEPMASS=371.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rgw-2568 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nc(N)nc1NCCCOc1cccc2c1CCC2N1CCCCC1 INCHI=InChI=1S/C20H30N6O/c1-25-20(23-19(21)24-25)22-11-6-14-27-18-8-5-7-15-16(18)9-10-17(15)26-12-3-2-4-13-26/h5,7-8,17H,2-4,6,9-14H2,1H3,(H3,21,22,23,24) INCHIAUX=YRDMAGHINYDFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265684 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265684 SCANS=1753 46.057728 144.549667 57.037643 99.38131 57.047726 884.841919 58.068108 307.309143 69.072807 162.541809 70.04187 277.505402 72.057961 197.147171 82.041176 270.717926 84.057228 120.531075 85.051537 659.991089 85.078224 563.365967 86.097641 5460.060059 97.077034 151.666489 99.066788 305.119537 99.093651 135.064316 105.070312 70.719048 109.051849 1726.305298 110.071915 2598.093506 112.062485 665.067383 112.075623 792.813293 113.070381 1964.736694 113.097092 135.043945 115.054199 433.177887 117.070312 215.173553 125.082642 3200.670898 126.077858 12723.433594 126.090271 151.880249 127.08532 216.899078 131.050064 75.983368 133.066925 55.617771 138.07692 115.369926 139.084854 277.248383 145.06456 582.968567 154.108597 19635.035156 155.035278 14.481929 173.099854 120.955078 286.153137 40.793552 286.166107 18841.773438 286.184418 81.731079 286.816742 19.03793 END IONS BEGIN IONS TITLE=CCMSLIB00016265685 PEPMASS=402.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PIPAMAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26) INCHIAUX=OSJJYEUEJRVVOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265685 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265685 SCANS=1754 39.02779 63.283638 41.043785 184.878418 42.038372 46.267338 44.017349 174.692505 44.054241 92.351654 55.057362 448.635651 56.052578 314.874878 58.067989 84.74633 63.622917 16.321281 67.056488 323.930695 68.050598 43.833221 69.035538 192.278351 69.071953 1052.297241 70.067253 585.806885 81.072052 51.044834 82.066483 750.883301 83.051064 109.385956 84.081635 895.500366 94.066071 343.945312 95.050949 113.359314 96.081619 5814.54248 96.088333 44.892082 96.093002 24.426935 97.076553 42.549934 97.962616 37.796383 98.060699 7718.375977 98.070244 104.765671 98.073555 54.033424 98.097191 1370.969116 98.104126 41.700241 98.721939 14.805878 107.074966 29.024145 108.081589 197.437088 110.062096 126.528336 112.076256 3963.853027 115.053947 85.263252 122.09671 46.266735 123.09124 194.460083 124.075768 999.0896 124.112183 1521.990723 126.091721 2406.524414 126.098244 193.508316 127.087189 160.620087 141.072723 20.269918 141.091766 77.343369 141.10231 31747.882812 141.112991 194.303619 141.116379 33.254089 141.124924 33.03981 141.201599 34.162537 141.454773 19.818512 142.02005 12.954801 142.294083 17.899042 142.515747 25.637735 142.97258 37.308624 143.347153 11.178956 152.107162 782.129944 168.987885 41.805508 169.133575 16498.144531 169.149582 101.795494 170.131851 319.040283 180.98497 33.617435 181.084869 19.04847 184.036102 39.101875 212.048279 60.302509 214.041534 597.083374 233.007156 163.25267 238.068771 140.257172 239.077103 1185.899292 241.066727 93.560432 246.014328 2993.76123 247.423004 12.848022 248.010834 267.634338 272.031219 72.717285 274.045837 599.361145 275.054199 25.234783 276.039642 52.511185 349.132385 34.570026 385.114746 852.282104 386.120483 95.695351 402.139252 3439.87085 404.127228 28.14695 END IONS BEGIN IONS TITLE=CCMSLIB00016265686 PEPMASS=620.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NKP608 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12 INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42) INCHIAUX=NXLUTEDAEFXMQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265686 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265686 SCANS=1755 55.057903 269.813599 57.514393 42.088211 75.024414 355.782867 91.054977 117.088211 101.039276 456.410645 119.049309 125.101906 125.015594 11983.423828 127.012283 2723.402588 127.055206 127.716347 128.049637 54437.601562 128.063431 705.025085 128.37854 51.11293 128.385666 22.033079 128.906082 44.426998 129.016663 92.206474 129.123718 29.820913 129.430862 34.550953 129.844711 20.24791 130.065491 3857.060059 130.700287 10.573004 138.993988 45.867683 143.075455 91.146004 145.076309 1263.964233 146.059265 576.862366 149.015656 581.486206 151.031464 75.853996 155.06131 453.014404 155.086288 193.451721 156.044464 78533.71875 156.094666 82.35817 156.163727 38.090878 156.233475 27.506845 156.407898 115.256271 156.415802 70.369202 156.85582 40.336121 156.917389 42.595055 156.948288 17.685932 157.095276 46.451714 157.278183 34.707985 157.480652 45.63916 158.099533 189.485153 163.031464 943.082092 165.028015 139.049438 165.044601 408.991638 173.070953 9210.746094 173.088867 147.715988 173.098633 49.024719 173.914932 33.920151 174.062897 54.630802 174.085358 53.408993 174.095749 170.86235 174.135132 11.0 179.06221 56.11293 181.058929 106.11293 185.071838 111.818245 189.042343 70.0578 191.061722 1200.914185 193.058655 553.892029 199.085388 104.931175 207.082443 55.212166 208.08902 236.170731 211.08667 351.457397 219.980194 10.426996 241.007736 7894.080566 258.033051 381.900208 270.035034 524.390808 296.051575 78.628136 310.069977 149.46843 322.064331 179.382889 349.159241 81.559311 363.129059 55.4711 406.045258 251.697678 433.28595 77.853996 448.088226 1690.116577 450.08606 608.124695 468.117004 286.118591 469.111694 169.490494 470.122101 48.977947 619.851318 41.495819 619.878662 48.066158 620.080322 46.721676 620.102478 166.390839 620.152954 41950.449219 620.183594 437.653229 620.894104 26.157034 621.874573 64.548286 622.177612 191.200897 622.506104 15.751891 622.854126 22.393917 623.422607 23.022053 623.489258 30.079849 623.90564 24.898098 624.491943 49.707985 624.925415 35.58403 END IONS BEGIN IONS TITLE=CCMSLIB00016265687 PEPMASS=412.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TASOSARTAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C)c2CCC(=O)N(Cc3ccc(-c4ccccc4-c4n[nH]nn4)cc3)c2n1 INCHI=InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29) INCHIAUX=ADXGNEYLLLSOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265687 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265687 SCANS=1756 20.52354 16.116125 42.038406 19.855387 46.698967 29.248699 53.042286 124.722481 77.039871 238.33844 78.048744 38.93549 79.024055 17.907263 79.055824 167.019974 80.050827 681.764832 80.056076 22.324421 92.049782 49.76363 94.066063 186.194626 95.060898 412.56723 104.050674 175.973099 106.054375 46.39909 106.065338 34.994141 107.061943 176.81012 111.044434 31.74876 115.05368 25.415218 119.059074 25.806194 121.077324 462.31134 128.050476 27.062738 129.044586 162.217758 129.052948 26.726185 136.086533 753.855408 136.104706 27.948294 140.049469 24.107809 144.062729 27.357882 145.076263 100.367134 147.07988 53.586056 150.100891 162.084015 151.034103 10.966992 151.053421 140.263199 151.102234 51.275665 152.062164 347.748901 153.069412 697.783508 153.092697 22.217224 154.064011 44.401871 161.091812 40.769844 161.894119 42.540016 162.102417 3800.436035 162.118149 53.438107 163.056641 41.896732 163.099716 39.380566 164.058624 34.824612 165.070282 303.582764 166.066513 159.253769 167.072571 219.158859 168.068802 52.088451 176.08284 53.601082 177.057465 36.466652 178.056442 22.465368 178.064514 979.098816 178.079529 133.379257 178.084686 24.968544 178.097366 4765.163574 178.11174 54.888374 179.0979 43.97229 180.080795 4217.773926 180.089493 107.473633 181.077103 125.908127 189.054459 33.757057 190.065033 910.387451 190.08049 19.668955 190.097 261.501038 191.068542 40.95491 192.080902 887.454773 192.091446 93.238129 193.912674 10.896824 196.076157 190.665665 205.07695 773.256531 205.945877 35.34029 206.082794 2267.160889 206.093475 49.928963 206.104523 50.384617 206.808197 29.18458 207.027802 26.700783 207.078354 117.525726 207.091782 46693.488281 207.104065 33.402958 207.109589 370.787689 207.118332 48.062359 207.243149 15.377834 207.508545 44.608212 207.517593 55.92358 207.767654 23.578896 207.80011 25.360495 207.895416 20.239733 208.067001 18.658646 208.07457 66.296127 208.084381 182.350784 208.108521 28.988935 208.231644 13.083411 208.328842 17.462259 208.377518 16.856524 208.402008 21.440577 208.617462 21.931856 208.629974 12.001953 208.892776 18.826632 208.910873 16.963385 209.101807 55.571453 209.512894 11.851265 223.093719 25.80307 224.580765 26.920792 235.097382 129.560989 300.892273 28.811609 341.144714 17.986776 369.170898 751.487915 369.189575 65.607811 375.748932 18.817291 384.182587 105.592216 412.190155 28.465998 412.198151 19.362894 END IONS BEGIN IONS TITLE=CCMSLIB00016265688 PEPMASS=382.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GANSTIGMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccccc1NC(=O)Oc1cc2c(cc1)N(C)C1ON(C)CCC21C INCHI=InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26) INCHIAUX=ZOBDWFRKFSPCRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265688 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265688 SCANS=1757 42.038944 96.121468 60.047535 373.106506 133.061844 57.52087 146.060059 157.309097 148.113159 50.685707 160.076675 122.867699 160.113495 80.671127 161.083633 1131.215698 161.091476 86.735405 162.096359 98.650208 166.104904 25.438221 173.08284 168.602631 176.106842 2302.706787 188.107895 1681.325806 218.141449 20.080826 335.173218 44.240395 END IONS BEGIN IONS TITLE=CCMSLIB00016265689 PEPMASS=479.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lifirafenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCc2c(Oc3cc4c(cc3)OC3C(c5nc6c(cc(C(F)(F)F)cc6)[nH]5)C43)ccnc2N1 INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33) INCHIAUX=NGFFVZQXSRKHBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265689 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265689 SCANS=1758 103.05574 152.35408 107.05983 196.097336 118.040924 132.285065 130.041992 164.658722 131.048965 1432.195557 131.079681 11.922245 135.057419 25.875553 144.056396 175.843399 147.044067 116.999474 160.052414 238.630508 160.055984 33.811474 163.048782 87.673096 250.066971 22.206121 275.082428 91.535301 277.061218 34.785286 291.07782 39.007614 293.091736 17917.685547 293.114258 124.65329 293.124084 17.220791 293.223114 17.879438 293.375275 21.272123 294.086578 64.635849 294.356079 11.478939 294.385468 12.193105 294.712585 11.761157 295.06604 34.823673 296.074921 92.559181 315.069946 87.565842 315.076141 66.560608 316.080566 10.868074 391.115082 80.027336 398.08493 28.90662 419.099548 61.029598 419.112305 498.848999 439.117706 1214.220825 459.125336 2019.624878 459.1586 65.600731 479.109344 14.661983 479.130585 1328.72998 479.261414 43.025658 481.151672 22.932825 END IONS BEGIN IONS TITLE=CCMSLIB00016265690 PEPMASS=401.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=166974-22-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1c(C=C2CCN(c3ccccc3)C2=O)c2c(cc(Cl)cc2Cl)[nH]1 INCHI=InChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27) INCHIAUX=VDIRQCDDCGAGET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265690 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265690 SCANS=1759 77.040131 516.443909 95.046646 76.009087 104.050514 399.692566 106.066071 723.688232 106.080376 155.708908 115.054184 91.902359 130.063614 196.716171 137.133423 109.047913 143.074844 121.641006 158.059845 282.529968 160.076767 616.669373 162.008087 63.998184 166.066666 264.664612 167.073639 361.951721 172.076157 516.905273 178.036133 102.202545 184.979111 80.799271 188.026031 188.415985 195.9711 236.56517 197.987183 7459.288086 199.983444 1637.923706 200.02594 86.499092 201.033432 2652.5625 203.031082 117.495461 203.049179 1563.678467 211.964539 174.156448 217.028183 65.939369 221.984222 81.303818 223.966125 917.531799 236.001556 1583.59436 237.998245 295.476624 238.018661 1167.304321 238.032288 40.742279 240.013779 350.302002 241.97731 860.514404 263.999146 936.752441 277.973633 75.147369 292.06842 138.515442 320.069153 129.496658 322.086548 328.681 355.040955 2365.63623 355.071198 41.303814 357.055511 1747.315308 383.033569 1135.716675 401.046936 295.788025 510.895996 10.650091 641.697876 10.349909 END IONS BEGIN IONS TITLE=CCMSLIB00016265691 PEPMASS=431.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CL-277082 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCN(Cc1ccc(CC(C)(C)C)cc1)C(=O)Nc1c(F)cc(F)cc1 INCHI=InChI=1S/C26H36F2N2O/c1-5-6-7-8-9-16-30(25(31)29-24-15-14-22(27)17-23(24)28)19-21-12-10-20(11-13-21)18-26(2,3)4/h10-15,17H,5-9,16,18-19H2,1-4H3,(H,29,31) INCHIAUX=QKJLDOBXDUVGEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265691 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265691 SCANS=1760 44.054241 381.508362 57.07333 2849.402344 57.081039 50.138412 77.040245 351.425568 79.055916 345.741272 103.054794 209.765869 105.070564 15272.178711 106.091423 71.620941 128.14357 258.280762 161.130127 332.6698 END IONS BEGIN IONS TITLE=CCMSLIB00016265692 PEPMASS=641.849 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tyropanoic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I INCHI=InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YMOXVLQZFAUUKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265692 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265692 SCANS=1761 144.080078 22.451664 145.088089 38.088966 146.036377 22.842886 200.106125 40.572384 215.128998 16.640594 271.991699 64.422112 341.999573 15.772532 342.036987 38.015797 370.007812 30.466936 370.030151 9533.788086 370.049652 48.060135 370.077301 20.079306 371.152496 28.474833 372.029114 38.537189 388.039062 146.53891 388.043945 53.12476 398.860992 181.676712 398.867371 35.551102 426.8927 3417.972168 426.929474 26.893738 439.89917 21.341763 END IONS BEGIN IONS TITLE=CCMSLIB00016265693 PEPMASS=431.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trandolapril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21 INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29) INCHIAUX=VXFJYXUZANRPDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265693 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265693 SCANS=1762 115.054047 62.216347 161.098282 235.786652 165.074356 484.811432 176.122452 1517.991699 178.081909 70.083237 179.088486 744.828125 180.095215 1784.020996 180.109741 50.447464 181.1008 2481.157227 182.110641 122.544197 192.100677 188.595551 207.12355 284.666962 208.125656 405.468201 253.121216 74.191925 253.130356 157.112488 430.246033 106.27298 END IONS BEGIN IONS TITLE=CCMSLIB00016265694 PEPMASS=499.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162726 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1 INCHI=InChI=1S/C24H26N4O6S/c1-3-34-24(29)18-13-15-27(16-14-18)23-20(28(30)31)11-12-22(25-23)26(2)35(32,33)21-10-6-8-17-7-4-5-9-19(17)21/h4-12,18H,3,13-16H2,1-2H3 INCHIAUX=HCOZJPOYVXYAFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265694 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265694 SCANS=1763 55.048656 545.0 72.06356 102.0 79.025276 226.0 80.0457 282.0 81.039894 337.0 82.061531 474.457153 83.045395 604.0 87.041512 1434.97583 91.024521 186.0 93.041466 531.993652 95.058289 422.0 97.030441 83.0 98.057358 287.0 99.043571 255.70755 101.056091 211.0 107.05761 216.0 109.042603 316.0 109.075203 213.0 110.068863 1058.0 115.05262 443.0 117.069412 136.0 119.047897 586.0 120.055359 1311.0 121.056458 129.0 122.071396 1988.0 126.058792 239.0 127.05423 9913.0 127.066711 234.0 132.056412 109.0 133.074738 284.0 134.059402 400.0 134.070969 487.0 135.079361 306.0 136.052963 859.50708 136.101242 120.0 137.083374 2965.549805 138.067154 89.0 141.071136 1275.700439 143.050201 1188.191772 145.067093 1722.047241 146.074966 260.518036 147.055756 217.0 147.068375 1647.071167 148.08902 347.0 149.084229 8671.0 149.80275 51.0 150.056229 451.483521 150.069931 352.0 152.072144 738.676331 155.063248 2968.228027 156.084061 347.0 156.104523 240.0 158.073761 391.0 160.090958 572.0 160.097336 80.0 161.085144 1725.0 162.068893 330.0 162.092697 7606.144531 162.107162 293.0 164.085312 195.0 172.091141 333.0 173.087708 703.0 173.101318 207.0 174.107422 375.551178 175.064362 387.0 175.10202 433.354828 176.085785 1228.236206 176.123779 255.0 177.092834 79.0 178.061798 101.0 183.084976 100.0 186.104568 175.0 188.074615 122.0 188.110428 496.0 188.122147 1031.0 189.11795 1764.0 190.087753 237.0 191.021713 689.0 191.1353 279.0 192.084274 216.0 192.106781 70.0 199.102829 1651.863159 200.086807 286.0 203.101212 510.425049 204.119263 740.0 216.106079 375.686493 217.115448 4600.0 218.085159 67.0 220.114761 139.0 222.088242 89.0 232.121155 90.0 233.109039 1125.0 233.134476 72.0 235.127228 317.0 243.094711 416.0 245.110596 3819.498535 246.129974 191.0 247.090759 67.0 248.131287 189.530609 248.146179 348.0 250.119781 397.253967 250.129532 526.735046 250.162628 306.0 258.13382 170.0 260.128662 120.0 261.106445 227.0 261.120056 213.0 261.147278 443.001831 262.115723 400.396942 262.164124 634.0 262.174408 110.0 263.123901 1565.560913 263.158325 4048.366455 271.131622 354.0 273.122559 88.0 273.14389 6759.440918 273.182281 90.0 274.549438 59.0 275.010254 113.0 275.136719 167.0 276.126526 271.0 277.152374 1095.0 278.101227 697.0 288.144806 78.0 288.155487 114.0 290.147339 726.719971 291.154358 8015.0 300.160889 71.0 302.139618 77.0 307.127289 1636.233521 307.14679 456.0 323.146912 201.0 326.113647 115.0 326.161865 117.0 339.102173 262.0 345.186127 151.0 371.090942 1931.473511 372.171631 157.0 389.220917 352.891907 399.192505 510.091156 400.198883 2683.053223 407.127045 262.0 409.143738 1632.0 425.13623 1601.0 437.136597 250.0 453.131165 2075.809082 463.147064 192.0 465.166748 3657.00708 481.15976 806.063965 499.168243 1779.523315 END IONS BEGIN IONS TITLE=CCMSLIB00016265695 PEPMASS=465.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Hyperoside [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265695 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265695 SCANS=1764 45.027161 362.556 57.027901 146.29863 61.023026 2645.043457 69.028519 586.282043 73.023743 1112.557617 73.031532 109.949387 81.030159 156.856842 85.02478 1475.653564 91.035995 408.959503 91.045776 60.848152 93.031113 92.929138 97.026535 910.286438 99.041634 180.645691 109.030098 199.355743 127.039246 253.692673 137.024628 305.712952 153.020584 350.631927 165.0215 445.698517 303.059723 10305.611328 END IONS BEGIN IONS TITLE=CCMSLIB00016265696 PEPMASS=487.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Hyperoside [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265696 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265696 SCANS=1765 185.045639 716.563354 324.033783 831.608215 487.09082 1030.490723 END IONS BEGIN IONS TITLE=CCMSLIB00016265697 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Andarine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2cc(C(F)(F)F)c([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27) INCHIAUX=YVXVTLGIDOACBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265697 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265697 SCANS=1766 29.808533 20.635191 43.011402 535.32373 57.028187 362.00415 59.043861 49.261841 65.034439 243.208069 66.028908 464.659729 75.040253 32.082447 78.030731 99.450157 79.025627 305.043793 80.04538 571.27948 80.944817 27.307238 85.025429 102.976265 92.046921 269.732056 93.02993 163.651932 93.042976 79.598167 93.055161 395.490112 93.067825 31.416273 103.053261 111.357628 105.042488 48.878002 107.984268 14.098224 108.042931 19862.818359 108.056091 225.124908 108.06633 28.036467 109.028465 77.799591 109.050308 2567.860107 110.046875 46.143566 110.064751 72.646248 110.070518 27.369139 111.043777 49.914734 120.045219 32.06498 120.080605 1123.815918 121.040276 22.773102 121.065125 175.098999 122.060547 251.007996 122.097298 98.81102 130.066101 322.501831 131.051926 96.045998 132.019165 49.532639 132.080902 119.011482 133.052475 163.903137 133.065536 63.461319 134.060471 442.364899 147.04364 101.980247 148.041245 183.959 148.077637 3238.725342 148.089844 39.552639 149.035141 105.8358 149.061996 237.366531 150.056671 915.049988 150.063614 15.066159 150.093063 444.169769 151.065491 371.266815 152.072784 1589.744263 159.054672 58.65905 160.04776 52.247005 162.092911 49.44693 164.073288 55.242035 166.089767 605.36145 169.042358 90.37426 171.032242 38.630272 172.08017 203.909317 172.089111 44.398922 174.094559 36.539036 176.075775 41.039478 177.078079 35.171295 187.035721 700.742065 188.074844 152.645844 189.055984 55.117805 190.091278 3455.878174 190.101288 43.520115 192.109558 73.900078 193.111694 77.786072 199.066803 61.680073 206.087097 234.713287 207.042847 385.545197 208.102722 4598.347168 208.114334 23.235083 208.119644 55.313877 209.100327 102.599983 213.015411 31.217049 229.078705 22.836107 233.022079 155.15094 236.097336 31.661674 238.062668 25.80867 245.059006 93.445297 246.082489 139.492569 253.069855 150.153687 261.063354 11.190294 273.059174 34.338047 273.076904 71.117279 291.063965 44.882557 291.068695 279.292297 298.085571 37.538815 326.088745 77.56881 327.090057 40.885036 368.095123 117.631355 383.125458 57.446838 400.121063 412.165924 400.140991 44.914852 442.132385 73.352661 END IONS BEGIN IONS TITLE=CCMSLIB00016265698 PEPMASS=509.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL46556 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(Br)cc(C(C)C)cc1 INCHI=InChI=1S/C27H30BrFN4/c1-5-33(25-10-9-21(18(2)3)17-24(25)28)27-30-19(4)15-26(31-27)32-13-11-20(12-14-32)22-7-6-8-23(29)16-22/h6-11,15-18H,5,12-14H2,1-4H3 INCHIAUX=YJJGWZFBNGZWAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265698 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265698 SCANS=1767 41.031746 113.0 69.948479 118.0 70.060188 145.0 78.030647 122.0 81.066399 110.0 82.050865 114.0 94.06266 117.0 95.05854 137.0 98.06987 79.0 98.093201 120.0 101.13131 89.0 108.05722 147.0 109.062256 354.0 119.935104 133.0 120.055763 473.0 120.074478 124.0 121.062973 681.0 122.063721 99.0 123.079285 101.0 131.085312 96.0 133.044846 233.0 133.089081 136.0 133.103577 93.0 135.060577 94.0 137.079681 139.0 141.071365 117.0 146.053146 403.600006 146.100235 76.0 146.109726 80.0 148.115784 91.0 149.084625 219.0 151.097412 151.0 160.071503 118.0 161.06665 107.0 161.080078 395.0 161.106522 97.0 161.116486 102.0 162.128464 867.735718 162.132294 686.264282 163.100311 88.0 165.074066 73.0 169.067413 73.0 173.056808 96.0 174.076157 260.0 176.09201 385.0 183.080795 242.0 184.102264 104.0 210.979095 117.0 211.103973 107.0 212.113724 430.0 212.12915 235.0 212.141922 92.0 220.980148 95.0 227.134979 88.0 239.138321 858.197144 240.145889 109.0 240.156555 194.0 251.106552 138.0 252.157944 93.0 253.154053 521.721436 254.17305 203.0 255.169754 84.0 263.580078 152.0 267.17099 2048.313477 281.123016 86.0 281.184418 2204.981689 281.204681 88.0 282.202087 146.0 292.028961 125.0 293.030945 94.0 311.178802 137.0 321.06778 107.0 321.216949 99.0 333.07193 89.262894 333.079529 583.737122 335.231689 147.0 355.918945 108.0 359.25415 80.0 361.112366 26977.0 361.137817 111.0 362.096466 82.0 362.132568 81.0 363.109619 8801.0 387.206238 76.0 399.208466 80.0 401.225464 588.088806 415.23587 1153.854614 429.250702 856.267395 430.263947 951.875 454.134918 79.0 465.111115 134.0 479.125671 95.0 480.143219 168.0 481.152252 612.804749 484.838806 75.0 494.155151 226.0 500.528625 108.0 506.979126 97.0 507.591064 74.0 508.653107 115.0 509.06134 136.0 509.1297 132.0 509.148682 137.0 509.177063 39772.0 509.203461 147.0 509.687897 89.0 510.049622 100.0 510.077576 136.0 510.157227 152.5 510.163788 291.0 510.570526 113.061287 510.791168 111.0 511.152191 401.0 511.174347 17078.189453 511.208771 108.372551 511.416046 86.0 586.631592 98.0 592.236389 104.0 618.541199 108.0 878.345032 74.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265699 PEPMASS=503.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amcinonide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3 INCHIAUX=ILKJAFIWWBXGDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265699 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265699 SCANS=1768 43.011333 10130.0 43.015236 115.0 59.023342 122.0 67.049744 1860.0 69.029404 1150.0 77.03521 921.0 79.049988 2027.0 81.066032 3565.0 83.04586 539.0 85.061569 4577.515625 87.041122 918.0 91.051353 1341.0 93.067451 3289.790527 95.082947 2216.0 97.025986 4463.0 97.063019 1199.130005 101.020966 2045.0 105.068146 4440.0 107.047661 925.0 107.084091 1744.0 109.063683 3775.254883 111.079239 666.374695 115.038361 1034.0 117.069626 1397.0 119.048141 508.0 119.084709 1694.538086 121.064575 9463.737305 121.075317 137.0 123.044075 700.0 123.080917 2159.0 125.060013 1000.328979 127.040154 80.0 128.061493 422.0 131.049347 88.0 131.08548 1216.0 133.065933 2399.860596 135.081177 4653.286133 135.095261 172.0 137.060593 1040.984375 139.076126 579.0 141.071136 283.0 143.088715 2073.543213 144.059189 645.763611 145.066849 1625.049438 145.103867 630.0 146.06662 201.811523 147.082413 9109.0 149.060776 192.0 149.097549 424.492371 151.076813 1540.125122 155.087494 355.0 157.066589 504.0 157.104355 385.0 159.083405 6110.060547 161.062149 2161.462158 161.099182 2830.0 163.077972 592.0 165.072571 246.0 167.068436 298.0 167.089905 261.0 169.068985 761.652832 170.111847 216.0 171.083679 4584.343262 173.100098 3060.905029 173.107773 450.09494 175.080139 230.0 178.081467 208.0 181.105087 497.618713 182.07637 366.0 185.100159 2079.991455 187.080154 2439.451416 187.116196 485.0 189.077103 221.0 191.08931 202.0 193.10788 275.0 196.090149 621.972412 197.100937 676.0 197.13797 383.0 199.079849 175.0 199.117325 866.209656 203.096619 91.0 209.103592 1966.625488 209.11705 109.0 211.118011 1214.0 212.084732 54.0 213.133926 5061.643066 215.145996 371.679993 217.106323 168.0 217.128265 84.0 220.091461 65.0 222.109589 886.0 223.081787 75.0 223.118256 2625.257568 225.134308 3140.811279 226.106461 111.0 227.075806 103.0 227.145447 338.672058 229.107544 195.0 232.124237 96.0 233.100906 80.0 233.112885 125.0 235.118378 1558.150146 235.155396 378.0 237.134109 1416.0 239.119171 190.0 239.150925 894.939575 241.128265 736.851379 242.099442 109.0 247.121078 465.0 247.157425 190.0 249.133759 1165.018555 251.113571 505.0 251.150452 2326.337402 253.129791 604.0 253.166779 1038.0 255.114563 123.0 255.151932 268.428925 259.12085 601.0 261.094696 76.0 261.135437 1302.081177 263.111115 120.0 263.152283 2499.271729 263.167114 96.810349 265.168243 1351.913208 267.149445 611.0 269.162079 604.345276 275.151337 2501.530273 277.133881 955.910156 279.147705 1912.0 281.163666 1569.0 285.138367 336.0 288.118591 93.78833 293.122375 91.0 293.163086 3413.763916 293.181458 287.657898 295.14328 150.0 297.157623 667.0 301.133087 91.0 303.148071 2121.857422 311.172058 2022.89563 321.109985 68.0 321.157593 3547.365479 326.173218 77.0 339.168701 2931.086914 341.153625 87.0 357.181549 515.0 359.176758 172.0 371.196655 64.0 381.175476 508.0 465.236603 625.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265700 PEPMASS=477.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-319340(free base) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncc[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C27H23F3N4O/c28-27(29,30)21-8-5-18(6-9-21)23-3-1-2-4-24(23)26(35)33-22-10-7-20-16-34(14-11-19(20)15-22)17-25-31-12-13-32-25/h1-10,12-13,15H,11,14,16-17H2,(H,31,32)(H,33,35) INCHIAUX=XGJYPBLLKVZMKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265700 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265700 SCANS=1769 43.036034 41.108292 54.032204 39.25071 78.014404 48.980717 81.043976 2174.041992 81.052132 80.656784 93.056183 27.086285 95.082489 45.36982 98.072868 18.995537 105.068527 84.654343 110.071449 111.894135 115.055412 80.699677 117.056198 98.86264 119.071854 52.853745 120.080826 807.320312 121.100967 33.148876 131.060547 23.077156 131.068558 44.951092 132.046387 37.950508 132.079758 433.648651 133.064514 61.59948 144.067139 33.271954 144.080887 121.949158 146.058731 162.74292 147.058609 46.234547 147.091705 130.13269 148.075668 21.557514 152.060745 31.588675 152.087326 44.72905 154.060989 37.002216 158.059586 213.841248 158.079056 43.745377 161.077774 26.76124 175.085327 84.498833 177.083786 48.313889 178.064072 33.302887 190.063248 30.716841 193.063385 51.470673 200.894287 22.58955 201.051712 477.506378 207.064087 39.538216 211.056366 34.812088 211.07933 47.538517 212.059326 39.553921 221.057739 110.307617 226.065582 45.875168 228.059921 19.005875 229.046616 163.323868 231.061722 123.17794 234.527191 17.112177 238.065628 44.402813 249.052124 4676.557617 249.062805 65.61451 250.068954 161.110092 251.116104 11.80672 258.074036 48.897221 320.110535 39.205551 328.115204 34.472069 337.123993 104.55233 337.134308 553.28833 337.145386 75.627472 338.132202 10.297079 339.130707 117.742676 340.113525 77.587395 348.112091 68.469887 348.119934 240.64151 348.125854 22.721704 349.132812 57.415985 357.117218 46.856255 357.140167 6114.876465 357.17453 44.745174 358.138397 28.877762 358.153107 25.562445 359.132416 36.676285 367.826843 21.680079 368.125427 1791.051636 368.154541 16.023289 369.787384 23.233263 377.146729 2484.26001 377.191711 33.606968 380.126953 118.268639 382.142883 94.342506 389.150726 176.594086 395.139923 121.828873 395.146515 17.066813 397.152435 9835.243164 397.1763 57.006008 398.202667 34.110661 398.766296 14.282373 399.204315 26.004244 399.322144 15.011632 409.124664 27.619022 409.152252 9891.229492 409.173615 160.205139 409.194977 49.400684 409.207184 11.521577 410.770233 14.817605 413.109283 14.099832 430.1539 14.476849 475.327148 27.673742 476.332031 25.871733 628.117493 15.258532 END IONS BEGIN IONS TITLE=CCMSLIB00016265701 PEPMASS=447.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brilanestrant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(C=CC(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32) INCHIAUX=BURHGPHDEVGCEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265701 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265701 SCANS=1770 81.044319 2057.61084 115.054428 8081.432129 129.056946 840.642944 129.069504 8197.176758 131.060242 8307.745117 140.062698 631.000916 142.064331 1489.955811 143.005829 45294.472656 143.049026 2032.791504 144.091156 334.61441 145.076157 6329.381836 146.052933 13343.25 147.123444 51.056274 153.069748 5298.509277 157.021851 3393.004639 157.050888 21.457565 165.004181 80.654984 168.058365 552.658691 169.075821 8498.995117 170.989273 42.4631 181.021469 7056.442871 182.068253 750.930115 221.072144 690.012207 230.105865 103.570114 243.038986 803.957275 250.084412 164.745392 258.044952 139.383759 258.084045 2456.726074 262.092957 324.641693 263.097473 3945.549561 270.037018 189.556351 272.063843 2823.656494 274.05838 228.812729 276.09613 3613.307129 279.085846 135.132263 283.067413 1445.12561 284.052307 5063.119141 293.052063 1935.196289 294.105652 2287.48291 296.042969 1201.356934 296.059753 60.604244 299.074707 21396.910156 299.115692 320.015686 311.064087 4202.213379 447.127899 4253.905273 END IONS BEGIN IONS TITLE=CCMSLIB00016265702 PEPMASS=475.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thrombin Inhibitor 2 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1 INCHI=InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28) INCHIAUX=AATHXZYXWMKUFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265702 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265702 SCANS=1771 87.035797 10.368177 475.089996 387.315918 477.079987 111.561584 END IONS BEGIN IONS TITLE=CCMSLIB00016265703 PEPMASS=453.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thrombin Inhibitor 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1 INCHI=InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28) INCHIAUX=AATHXZYXWMKUFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265703 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265703 SCANS=1772 75.993843 169.36824 78.034332 99.658257 83.028572 117.084656 85.97934 116.998703 87.992905 67.622688 92.048729 329.726196 96.045166 54.135014 98.040596 200.271851 103.005608 1319.745728 104.050903 39.360725 105.002808 152.240692 110.039864 1611.12915 112.055405 86.456749 112.989944 76.115288 115.006187 87.334663 122.040352 81.590149 125.051552 155.863327 127.066559 1962.365967 128.050919 194.300385 129.044342 72.237663 131.059387 122.46299 142.046036 2964.419922 149.050858 811.443176 150.032913 29.93804 154.0466 180.481232 157.05777 183.566498 167.061981 358.563507 169.057205 725.685181 170.07135 37.095051 188.061356 58.800285 195.066696 68.908142 197.051361 82.958054 208.068527 47.733681 210.023285 1270.967896 215.072647 128.094696 231.04306 1203.218994 232.062881 40.818035 233.037567 151.693756 235.079681 136.425674 243.067963 114.106178 247.033356 43.533463 251.049683 2198.361328 252.064117 11.478129 253.037201 48.659599 259.038147 815.689392 261.037231 57.551949 263.074554 50.677628 271.055573 6454.24707 271.070374 32.26799 271.077637 60.385204 272.20816 15.840938 279.044128 405.327637 281.085236 51.652367 287.034058 401.249939 291.06665 296.685974 299.040344 38.167614 299.051178 3359.593994 299.067871 88.852951 300.05661 181.10083 301.045197 491.948547 307.039948 370.079834 327.045807 4585.333984 328.059174 140.731537 329.039124 667.878418 379.112 44.453655 395.071869 26.888556 417.132385 40.605923 453.104919 41.631748 END IONS BEGIN IONS TITLE=CCMSLIB00016265704 PEPMASS=658.873 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tyropanoic acid [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I INCHI=InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YMOXVLQZFAUUKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265704 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265704 SCANS=1773 370.03009 7198.665039 370.05545 139.999161 372.126862 10.611395 388.041199 164.258514 426.892975 2585.327881 496.933319 79.564629 END IONS BEGIN IONS TITLE=CCMSLIB00016265705 PEPMASS=546.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fibracillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34) INCHIAUX=BSIJLJGDLNRGBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265705 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265705 SCANS=1774 39.019718 60.310886 41.036167 197.55304 58.064049 361.893951 68.049278 57.096443 69.032883 1648.163574 70.040321 53.288757 70.064583 101.160385 79.054314 135.212448 86.059616 684.152588 86.793602 21.135305 87.024078 56.884197 91.053596 166.022629 93.033165 59.727436 98.059402 31.810505 106.064728 7000.437012 106.075775 24.277281 106.082764 77.895615 106.950172 16.706627 110.997955 145.754196 112.995232 53.457584 114.002022 113.961533 114.036819 881.815735 114.048492 17.239502 118.066246 254.824249 119.08622 75.280342 126.042381 20.860928 129.009888 551.08136 131.007431 260.803955 131.088287 78.277153 132.07991 126.869919 139.005127 38.866253 141.010376 477.341675 141.045364 77.932022 143.008347 81.325836 143.063309 72.499733 146.060043 152.708633 146.096359 513.866211 160.042725 911.687683 169.041443 5800.977539 169.054718 83.801231 171.039001 1195.418335 174.055313 463.36145 174.091354 1270.647461 175.098053 78.917969 189.068481 169.108978 192.048126 136.148834 202.08403 88.428551 259.108978 80.000191 302.095428 926.403259 303.091125 42.276775 390.146332 61.789097 END IONS BEGIN IONS TITLE=CCMSLIB00016265707 PEPMASS=342.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Simurosertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2cc3c(s2)c(=O)nc(C2CC4CCN2CC4)[nH]3)cn[nH]1 INCHI=InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23) INCHIAUX=XGVXKJKTISMIOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265707 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265707 SCANS=1776 42.03495 412.637573 44.049541 103.895187 55.054279 1508.538452 56.049393 3365.477783 67.054291 862.013123 68.049004 938.740173 77.03891 499.275146 79.054008 902.303467 80.049889 442.541473 81.05722 792.349304 81.070221 366.641937 82.028366 102.54586 84.08091 1526.194336 91.055153 194.0 93.057693 204.386459 93.069527 526.873413 94.064346 449.515167 96.080902 4058.255127 104.049904 161.388657 107.059601 276.816681 108.081116 434.683411 110.096977 961.550232 110.105125 167.681213 118.065887 208.42601 119.06102 157.240173 120.081017 3369.72168 125.015366 183.034943 133.009537 96.248909 135.027176 90.111359 137.109528 161.246719 145.064026 93.655022 151.032089 469.173584 163.08667 243.648468 165.047623 110.552406 178.03302 245.973816 178.04187 141.255463 180.055405 86.393013 206.038101 1549.513916 218.038422 178.185593 233.048767 219.694305 246.057907 258.840454 256.091187 142.310043 259.065857 1918.073242 259.100647 271.877686 270.069336 237.711807 271.065338 472.115662 280.092499 197.921371 281.093994 110.923576 282.07074 156.692154 283.063354 196.233612 284.073059 310.759674 287.097107 800.296875 297.081024 890.425415 297.117188 462.533875 298.097809 91.951965 299.097229 1305.50061 299.116364 210.947571 299.131683 607.434387 299.139648 72.318787 313.112152 4140.00293 325.111572 3200.872803 342.024445 20.613535 342.053467 18.213976 342.138428 50501.421875 342.160431 391.609131 342.219055 53.277302 342.94165 24.600439 343.478302 11.131004 344.035736 33.434498 344.137726 544.661987 345.10318 24.034937 END IONS BEGIN IONS TITLE=CCMSLIB00016265708 PEPMASS=320.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nafetolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1c2c(c(O)cc1)C1CCC2CC1 INCHI=InChI=1S/C19H29NO3/c1-19(2,3)20-10-14(21)11-23-16-9-8-15(22)17-12-4-6-13(7-5-12)18(16)17/h8-9,12-14,20-22H,4-7,10-11H2,1-3H3 INCHIAUX=GEVXLKYQQIKELK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265708 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265708 SCANS=1777 39.022938 368.289948 41.038887 517.591309 55.054153 104.822937 56.049568 3937.700439 57.032681 134.794022 57.070164 5385.613281 57.077629 41.536594 58.065426 233.690277 65.039307 126.204567 67.054184 362.774994 69.033134 137.280594 74.060249 7262.368652 74.068642 153.961426 75.043922 14.310394 77.039124 374.528015 79.054543 688.045715 81.069946 1810.995728 91.054291 687.988403 93.033203 544.567627 93.069954 193.064606 95.049683 119.968239 95.085526 63.884922 105.033951 239.326782 105.069756 1003.982483 107.048409 366.066772 109.064774 146.124298 115.055351 225.593811 117.07045 368.113403 119.049698 374.374481 119.085876 112.663597 121.066284 203.874725 123.044273 2905.605957 123.058929 45.034885 127.053116 72.271584 128.061005 117.34343 129.069794 268.571564 131.050629 165.851791 133.064865 1285.318726 135.044388 88.317711 137.059067 239.095276 141.070404 182.333832 143.049179 56.467171 143.083542 68.090981 143.088074 109.568726 145.06546 625.720581 145.099976 267.850189 147.044022 1145.655151 149.059998 657.888489 151.075638 47.326408 153.069382 131.134613 155.084686 104.058609 157.064957 82.381699 157.102936 42.078358 159.04306 142.61644 159.08049 257.167053 160.052383 415.525635 161.059387 9138.022461 161.076599 78.179176 162.076187 101.224556 162.68866 16.144236 171.079437 102.608597 173.060776 54.900455 173.09642 415.058777 174.067032 380.281647 175.075302 1302.419067 175.112213 57.170555 179.070007 201.992523 183.081436 69.645126 185.093735 86.066833 187.073792 227.497421 187.109222 98.863335 189.09111 949.552307 191.107422 366.538116 201.090118 1380.325073 201.123917 150.886139 203.106125 2658.472168 203.119003 116.739235 211.110107 134.462479 217.121719 1777.053345 229.121857 15998.056641 229.139282 36.112926 230.088516 37.631527 230.578781 14.589879 246.147507 128.376053 264.159271 13790.987305 264.181671 38.973305 265.981812 20.091934 320.219971 1423.390869 END IONS BEGIN IONS TITLE=CCMSLIB00016265709 PEPMASS=502.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cabozantinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC INCHI=InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34) INCHIAUX=ONIQOQHATWINJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265709 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265709 SCANS=1778 118.06604 55.452278 129.058701 29.731871 130.066513 55.058548 133.045349 40.87426 133.050354 126.196831 138.034653 57.072033 143.073608 89.184982 146.060028 84.888992 159.067932 131.421265 161.082672 102.824783 162.057495 161.302933 173.045593 208.675964 176.071442 143.415512 186.05397 110.874107 187.063477 181.12027 188.050217 126.929466 189.042557 230.313675 189.077957 602.735107 190.0504 418.797272 206.08197 150.957047 221.081299 56.815109 248.075745 31.664351 251.083862 30.274872 253.094223 94.331978 264.090057 28.636251 265.074036 66.423012 279.076202 113.861282 281.09201 122.17981 296.11676 34.398468 297.123169 2383.71875 298.122101 30.531525 307.069855 320.085938 307.107513 474.22113 308.078888 82.573067 308.102936 63.711739 323.103119 7680.585938 323.126343 48.587193 323.989777 18.821537 324.100433 88.318535 324.13681 19.129732 347.099091 114.342392 347.141449 315.768738 348.139069 39.720333 350.129333 34.80056 365.114471 85.749969 365.148651 51.766727 365.151917 301.649017 375.098022 62.537205 377.111938 25.481489 390.859222 17.838894 391.129547 3274.558594 392.326202 18.555658 393.110535 17.6103 472.123413 86.963997 472.138702 26.44346 474.172394 31.098303 486.145294 33.835922 487.144226 26.421076 502.024811 28.948725 502.139648 98.065918 502.177582 12405.21875 502.209137 59.660393 503.217865 32.640224 503.239044 38.722595 503.37912 19.272421 503.871185 12.136834 503.905731 34.685112 504.172974 15.327605 504.596985 11.666535 END IONS BEGIN IONS TITLE=CCMSLIB00016265710 PEPMASS=460.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Turosteride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)N(C(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C)C(C)C INCHI=InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33) INCHIAUX=WMPQMBUXZHMEFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265710 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265710 SCANS=1779 39.023537 250.895828 41.038734 696.482483 43.029564 117.656731 43.054592 2179.783691 44.012745 411.923401 55.018326 310.412415 55.054337 808.854919 57.070087 670.586487 58.028843 4047.101074 60.080975 1190.297852 67.054543 1094.454102 69.069656 949.283875 70.065269 206.936813 71.050125 176.8535 71.068001 90.036827 72.045418 348.888092 72.080559 92.349045 74.06105 143.837112 77.038437 153.551086 79.054184 1518.138062 81.069717 2988.29541 83.048584 82.373032 83.085625 2054.963867 85.064323 363.983429 85.076065 86.377403 86.060005 2466.761719 86.095703 142.819458 91.054375 810.301453 93.06987 3734.613525 93.074707 150.033813 95.048042 104.191238 95.08532 4812.937988 97.064201 99.365326 97.101677 619.770264 98.096977 366.076111 100.076202 226.072906 105.069954 1449.60144 107.085808 3419.410645 109.064911 174.243103 109.101318 1638.800293 111.080803 654.518616 112.074883 180.507507 112.113052 120.576607 114.091583 5916.810547 117.069397 223.491165 119.085541 1734.417358 119.097565 79.534332 121.064621 234.239563 121.101326 3307.071045 123.07946 287.448425 123.115814 386.661591 125.097214 205.352554 127.123314 93.347122 128.106995 760.574341 129.070007 219.651215 131.085876 983.522156 133.100998 2021.605103 135.080612 105.747246 135.116852 2778.415771 137.131729 160.260788 140.106522 880.004395 141.069351 224.245514 142.12352 216.371887 143.086075 567.970276 145.101181 2515.295898 145.116501 117.761742 147.080734 92.002739 147.116989 1397.420654 147.12587 123.08567 149.09726 570.261902 149.131821 585.545044 151.111755 132.240997 154.12117 172.474136 154.125198 236.564407 155.08403 122.750298 156.138504 183.638168 157.099808 362.927612 159.116745 1218.305786 161.095596 321.055969 161.131882 1220.852905 162.099289 88.156845 163.112396 1152.886475 166.123077 399.438446 168.136765 156.305267 169.1017 294.050018 171.117157 371.776154 171.125671 94.408211 173.1306 150.133316 173.137283 103.258415 175.11113 303.139374 175.147873 164.30632 177.12645 443.604309 180.138321 806.501465 182.15303 362.959717 183.116547 168.631699 183.155731 82.742599 185.132568 308.434479 187.110718 102.9608 187.14534 115.646622 189.127899 102.050774 192.137421 222.37915 194.154053 475.369049 195.118225 94.796906 196.169022 408.621521 199.149994 241.602066 201.126419 104.070724 203.181992 84.4272 206.153503 218.447495 208.169724 259.192657 211.149063 221.642258 215.143494 99.175026 215.177979 1052.27832 217.194473 160.331467 225.160782 170.905563 225.165787 296.072784 229.193192 145.238937 232.169937 94.540749 239.179321 1505.252808 240.19136 85.85421 241.156158 109.101555 241.193909 589.59552 249.164032 542.876953 257.189484 2130.971436 257.199249 257.071228 267.174561 885.114685 270.216919 80.082947 285.186005 760.772949 288.2323 1475.036011 290.248383 1351.197632 298.215851 347.086243 299.222687 115.920387 315.243011 340.222321 316.227173 491.555542 334.237793 8623.539062 334.250885 287.479279 344.256134 424.079529 375.219635 98.987946 375.300293 76748.5 375.324219 1449.452881 460.352936 367.650391 461.358459 90.62587 END IONS BEGIN IONS TITLE=CCMSLIB00016265711 PEPMASS=618.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rotigaptide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36) INCHIAUX=GFJRASPBQLDRRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265711 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265711 SCANS=1780 70.065407 2639.280518 70.069908 60.370579 70.986359 20.942034 75.054489 91.50016 86.060234 387.445892 129.066727 168.136826 136.076141 374.4935 143.085419 71.215942 171.077545 547.578613 178.085846 88.712227 181.062698 107.243767 242.113647 194.351974 268.128754 248.821396 316.163361 655.535522 326.146057 76.54364 339.166779 247.184479 396.185455 111.852852 413.214355 2677.593018 413.239471 90.145432 END IONS BEGIN IONS TITLE=CCMSLIB00016265712 PEPMASS=310.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=115609-61-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCCc1ccc(OCC(O)CNC(C)(C)C)cc1 INCHI=InChI=1S/C17H27NO4/c1-13(19)21-10-9-14-5-7-16(8-6-14)22-12-15(20)11-18-17(2,3)4/h5-8,15,18,20H,9-12H2,1-4H3 INCHIAUX=YSAYHFMJDLPBGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265712 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265712 SCANS=1781 37.008247 90.665657 39.023247 428.506378 41.013905 66.539497 41.039215 818.405884 43.018635 462.625702 44.049549 233.785034 51.020882 57.58456 53.03978 93.244583 55.018112 524.639587 55.054489 164.122086 56.049461 14311.52832 56.055889 84.231194 57.034683 166.229797 57.04718 47.945393 57.05703 124.487503 57.069969 8067.397461 57.076969 111.178688 58.064903 162.572159 69.362831 41.950798 73.965408 62.315605 74.059959 45722.378906 74.070076 365.341919 74.308708 69.206482 74.643883 33.025814 74.876007 23.365299 75.056664 225.626038 77.038567 6390.599609 78.239861 33.647854 79.054359 1945.892578 91.054207 5840.510254 91.063507 32.42363 93.069801 4579.013184 94.04187 24.240612 95.049911 349.186462 102.046349 101.522873 103.054268 12530.432617 103.06633 130.361954 103.974991 13.387136 105.045547 195.15831 105.069801 5888.149902 105.078445 98.246277 107.049118 334.068542 107.085327 125.281319 109.064514 80.2351 115.054512 764.794678 116.062263 1221.15332 116.076851 44.697716 119.086624 673.325623 120.056969 172.554962 120.081398 43.581795 121.017319 52.015968 121.065132 45795.023438 121.073021 89.560265 121.077423 279.58493 121.152321 14.159966 121.840874 43.232327 121.869812 22.471378 121.891159 13.58938 122.060509 70.781876 122.170364 15.16121 122.819778 16.028727 127.054695 79.82991 128.056931 55.133934 128.062271 44.097504 129.069672 775.242065 130.122772 48.802979 131.049393 339.457794 131.059921 929.013245 131.085907 1115.104858 133.064865 5782.590332 135.080231 101.377495 141.067551 366.156494 144.057526 1080.189697 147.080444 1695.300659 159.0802 4030.575684 176.106644 2256.345459 177.091019 1079.315552 193.087082 168.46582 194.117676 7303.371582 219.101334 603.137695 254.138931 3618.699219 310.200409 205.323517 END IONS BEGIN IONS TITLE=CCMSLIB00016265713 PEPMASS=354.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JNJ-42396302 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCc1ncc(-c2c(C)nc3c(N4CCOCC4)ccnn23)cc1 INCHI=InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3 INCHIAUX=BPLVDYJDAVYLRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265713 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265713 SCANS=1782 82.065681 60.430313 105.04483 58.717159 107.060349 86.938988 110.059486 121.82843 118.065063 140.837143 131.062515 61.001537 132.083008 123.088127 142.064392 101.944504 143.072617 210.822174 144.065079 11.26725 145.076202 50.186249 157.076767 125.644981 159.09259 192.811432 169.075333 112.783051 184.088455 86.428391 210.10231 255.245392 226.123138 38.497131 235.095459 51.36475 235.1026 97.260735 249.101898 84.744957 251.115723 112.197128 251.131821 49.668884 264.127197 42.746506 277.122406 65.903961 278.140381 86.506889 292.159363 79.77739 294.134155 56.924675 295.157104 17.348394 309.158905 78.878296 310.165405 312.922241 322.166534 7396.958984 322.183014 27.264975 354.192993 3495.790527 354.208282 52.880146 354.218842 45.364487 354.229736 68.090324 356.901367 15.951197 END IONS BEGIN IONS TITLE=CCMSLIB00016265714 PEPMASS=437.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nafcillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1 INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265714 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265714 SCANS=1783 171.043198 143.461273 171.047333 40.402153 182.025269 69.326393 199.07486 95.025307 273.102203 28.819778 275.115753 19.653292 278.078949 328.12384 278.089142 37.084076 293.165253 22.593437 END IONS BEGIN IONS TITLE=CCMSLIB00016265715 PEPMASS=415.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nafcillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1 INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27) INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265715 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265715 SCANS=1784 86.003708 48.870121 87.026161 114.031181 102.000549 18.915071 114.03717 114.652283 115.054207 1308.006592 115.063591 35.751053 129.069611 133.657928 143.049393 1452.450684 143.08522 72.996414 160.041077 59.05756 169.06546 120.887611 171.043823 6755.814453 171.056824 23.573202 171.080032 148.164154 181.064896 920.510742 182.059998 496.363068 199.075256 5328.828613 199.093811 25.207657 200.083267 30.236897 200.326614 11.820813 210.078537 181.861053 210.088837 44.224461 227.058502 53.176472 228.058502 56.425495 228.064636 144.309418 239.116501 210.861145 256.097412 701.456482 END IONS BEGIN IONS TITLE=CCMSLIB00016265716 PEPMASS=408.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=165537-74-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24) INCHIAUX=HWEOXFSBSQIWSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265716 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265716 SCANS=1785 115.055603 216.680908 128.063614 237.762894 129.064865 114.54155 129.070816 901.788879 141.068649 347.227753 142.077393 3569.940674 155.085602 4191.931641 157.101105 19745.910156 157.114227 148.670654 161.044952 34.776165 166.077621 439.502197 171.116989 1083.104614 181.101181 3772.088379 199.111359 3719.669189 217.122635 496.832794 403.453857 10.538612 END IONS BEGIN IONS TITLE=CCMSLIB00016265717 PEPMASS=462.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1 INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(32)33-2)14-23(27-19)34-15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-28-30-31-29-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,28,29,30,31) INCHIAUX=YUPBUACRQOVYFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265717 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265717 SCANS=1786 51.022144 157.369904 54.033905 161.639145 55.029175 87.856964 59.012882 228.819626 65.03891 69.83387 67.056679 85.654724 75.023521 115.360237 77.038361 1897.138428 78.034615 89.910141 79.028969 129.570175 81.069603 128.055588 91.053864 248.272354 92.049057 76.199615 93.06971 227.245193 95.028976 359.034607 97.044701 1395.645386 97.052032 105.810638 98.040306 2756.97168 102.033867 550.476685 104.050362 80.764061 105.069534 955.162292 106.047356 67.547554 106.065231 1190.912964 106.07283 205.154465 112.03788 83.751167 115.05426 276.753906 116.057762 129.749985 117.058739 255.815918 118.029396 143.864807 118.064919 320.230042 119.048424 137.153366 120.045708 85.686081 120.079346 97.551132 122.039505 220.80722 122.05957 138.172974 123.080978 74.842155 127.05545 136.496872 128.050156 87.03463 129.044647 2354.554199 130.040924 162.89621 130.064407 192.071671 132.080551 2312.491699 132.09256 77.495918 133.044327 208.773438 133.066177 191.369888 138.055191 312.121918 140.047592 99.884346 145.052841 122.619644 147.035339 188.650375 147.060516 157.412598 149.050446 163.705399 150.054977 660.695618 151.054199 5836.987793 151.070389 116.734695 152.047836 310.936615 152.0793 81.784157 153.071106 386.593079 154.066528 114.042877 157.045135 111.696587 158.03952 333.343231 158.047531 70.399635 158.060501 188.553864 159.06012 103.582542 160.075333 855.815735 164.069214 65.946404 164.106506 289.273956 165.045609 83.720261 165.091064 77.410759 167.058258 1446.474121 169.04454 1078.147095 169.062897 267.106628 169.068665 77.694366 170.068497 191.718979 171.060394 4018.737061 172.054993 185.978485 173.078659 112.907944 176.049698 182.004318 176.062103 1329.58606 177.0569 1658.806641 177.069809 1429.434937 178.064896 7401.996094 178.083939 236.106094 179.060532 986.914001 179.084763 80.220726 180.081985 236.968719 181.044678 991.528015 182.079758 87.804863 183.059982 1687.556152 184.05658 727.16571 185.06311 1753.930542 192.067612 1491.887329 192.104416 201.226532 194.060669 77.690094 195.047363 283.526215 195.061508 80.107506 196.055298 2560.547852 196.067841 8983.654297 196.077835 305.572632 197.087891 82.678795 198.071182 16491.521484 198.083618 202.001511 198.091766 78.5513 203.059402 71.871864 204.067535 226.765442 205.075638 39913.933594 205.086456 170.7258 205.094498 204.463348 206.095764 124.630035 208.055084 5726.911133 210.058472 4487.307129 210.072235 127.844131 210.09845 158.993286 210.112289 41270.253906 210.129227 293.920593 223.066437 2838.844971 224.073822 5984.915527 225.02655 82.276833 225.081619 109780.3125 225.100464 2249.017822 225.51651 94.67234 225.526566 159.485046 226.066406 68.421928 253.088287 8756.983398 253.100189 95.791977 END IONS BEGIN IONS TITLE=CCMSLIB00016265718 PEPMASS=426.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=937174-76-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(-c2nonc2N)nc2c1c(OCC1CCCNC1)cnc2C#CC(C)(C)O INCHI=InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27) INCHIAUX=KGPGFQWBCSZGEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265718 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265718 SCANS=1787 37.88113 72.795319 39.022625 208.606842 39.025105 43.282242 41.038658 375.552246 42.033985 284.747986 44.049412 5551.399414 44.054157 119.20816 44.060673 54.420193 53.039227 23.043764 55.05402 443.901031 56.049049 942.891418 69.069656 1608.607422 70.065331 1104.513062 79.053932 164.692459 81.06955 640.861511 91.054337 31.481319 98.024994 36.489872 98.096191 26854.548828 98.107513 160.074615 98.762077 30.60318 98.997345 25.140388 99.332588 17.460127 99.418724 21.668417 143.061646 57.738956 145.07309 61.00618 160.050674 50.405907 185.043991 125.04023 195.06781 74.56192 198.064728 136.2798 213.076447 187.018051 224.069229 86.942329 225.077026 992.361755 239.10733 26.787043 241.071976 117.206886 253.108994 2348.401123 253.120255 101.819206 254.106781 161.848007 269.102814 1762.364624 271.092957 168.350815 271.118958 1210.968872 271.130707 115.636078 287.106506 141.419418 287.114075 859.059631 311.125275 4759.78125 329.135254 7513.181152 329.151733 178.141312 384.203552 59.073315 426.223083 302.156738 END IONS BEGIN IONS TITLE=CCMSLIB00016265719 PEPMASS=328.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162644 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12 INCHI=InChI=1S/C18H18ClN3O/c1-3-17(23)21(2)12-15-18(13-7-9-14(19)10-8-13)20-16-6-4-5-11-22(15)16/h4-11H,3,12H2,1-2H3 INCHIAUX=ZDBPWKBEMAVNMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265719 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265719 SCANS=1788 44.049671 2383.488525 51.023079 594.67572 57.033199 765.246948 70.064682 579.843567 78.033829 12147.730469 78.043297 85.610008 79.042213 1004.565491 95.060165 574.773743 96.044098 756.100647 104.049866 353.851837 105.043175 124.862877 109.076584 366.184204 125.014557 391.084167 130.052628 141.106995 131.06015 427.38443 133.075806 117.209221 135.091995 124.871277 137.015366 301.538849 149.01564 72.473869 164.026321 242.982803 178.041931 383.620331 194.087921 221.3694 205.076477 1095.945557 206.083511 2979.362793 215.037354 4138.125 215.056076 86.953407 229.052597 3790.438721 231.048096 244.057983 231.069336 660.376099 240.043686 39.028828 241.052521 21510.359375 241.17897 12.168149 242.087173 63.559448 243.049789 1799.79834 256.062286 85.956161 259.06427 409.560211 272.094971 1881.102295 284.059174 143.907822 285.081635 180.19635 297.079376 42.769283 328.041199 18.109863 328.096954 25.861536 328.121124 14166.170898 328.141602 127.070374 328.152161 15.355726 330.131561 100.362892 END IONS BEGIN IONS TITLE=CCMSLIB00016265720 PEPMASS=374.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FEDOTOZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3 INCHIAUX=MVKIWCDXKCUDEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265720 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265720 SCANS=1789 45.033855 32.625088 46.065105 8909.008789 46.070427 219.391846 46.073284 27.702869 57.032967 19.231602 64.03064 191.186401 65.038971 79.773827 67.018471 49.451687 67.054214 218.050369 77.038246 1209.844849 77.052559 24.103119 79.05423 650.292419 81.032906 182.396667 81.068802 39.987137 89.037422 154.166016 90.04599 668.589355 91.054085 1977.784302 91.06086 55.199848 91.066368 58.580967 92.025406 123.431618 92.061714 374.298157 93.033478 160.293289 95.049042 625.480408 105.033516 281.150238 105.069351 193.635208 106.041344 1183.084717 106.050659 13.311533 107.0438 35.139408 107.055008 37.510983 108.069962 52.95562 109.064568 851.650269 110.030998 17.476862 118.040939 402.891235 120.020401 390.128326 120.056381 1824.101562 121.029228 157.195633 122.035904 83.943939 122.071854 127.703842 123.043976 1585.060059 123.080093 313.135132 129.066284 18.07373 131.083267 19.793581 134.035782 273.886078 136.051483 2961.193604 136.065353 86.14315 137.059311 4782.039062 137.068588 122.518547 138.076553 17.077589 147.043228 65.718781 147.934601 21.315781 148.03241 22.566889 148.051712 13026.109375 148.064514 128.216049 148.075851 26.553225 149.02417 68.288322 149.427872 15.851217 151.039154 1200.065796 151.074188 153.095383 161.095169 37.257198 165.054413 485.247894 166.062027 567.658691 180.860535 10.53685 181.072861 160.35083 181.086197 51288.734375 181.096878 12.052712 181.102478 319.900543 181.185394 22.500729 181.790802 11.375415 181.891434 10.84861 182.209412 19.52137 182.412521 14.533247 182.668503 15.433016 END IONS BEGIN IONS TITLE=CCMSLIB00016265721 PEPMASS=406.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-269984B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cccc(Cc2c(OCc3c(F)cc(Cl)cc3)ccc(Cl)c2)n1 INCHI=InChI=1S/C20H14Cl2FNO3/c21-14-6-7-19(27-11-12-4-5-15(22)10-17(12)23)13(8-14)9-16-2-1-3-18(24-16)20(25)26/h1-8,10H,9,11H2,(H,25,26) INCHIAUX=HJPAXYLYYQIFCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265721 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265721 SCANS=1791 83.028687 733.1521 107.028671 3145.975586 116.990059 1028.276978 118.98671 166.679855 125.096382 96.242271 141.007828 93.247223 142.973816 75.108772 142.981323 38.577255 143.005493 163925.046875 143.020676 4276.15625 143.360657 310.301636 143.655884 24.881336 143.683151 38.035851 143.806519 15.273177 143.888901 21.931362 143.908203 30.334982 143.924011 39.453648 144.172318 43.360939 144.206085 10.757726 144.440048 15.360938 144.520264 19.907291 145.002533 16785.271484 154.06398 244.972824 155.048477 307.735504 182.059555 1006.045837 191.020386 87.886284 217.029465 1314.808472 245.024765 139.525345 263.035278 1854.223389 324.057648 181.832382 340.025726 326.618561 341.026794 102.556252 342.024017 161.742889 360.035004 2287.5625 362.018951 25.505556 362.033478 1011.643127 END IONS BEGIN IONS TITLE=CCMSLIB00016265722 PEPMASS=356.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imoxiterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)ccc(C(O)CNC(C)CCn2cnc3ccccc32)c1 INCHI=InChI=1S/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3 INCHIAUX=NKKPVWPMPWLEMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265722 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265722 SCANS=1792 42.034252 49.0042 53.038845 68.196495 55.054214 342.870789 67.05513 34.03178 70.065369 59.481953 77.03849 116.017693 79.053864 85.202858 80.048973 86.839066 82.064339 76.56163 91.053925 1580.320435 92.048477 274.036835 93.069427 16.160902 94.039749 107.480743 94.061913 37.154884 96.079926 29.64122 103.05378 133.886688 104.049355 62.286045 105.068497 60.752678 106.064865 203.073364 107.048302 111.406296 115.054565 80.600456 116.049515 78.805565 117.057922 239.721207 118.064758 1303.652222 119.050484 401.192047 119.059898 114.353691 121.065414 356.137451 122.035004 130.629532 122.059334 58.456528 128.063202 34.109261 131.048569 43.989601 131.059708 186.444031 131.07045 49.399117 131.088959 65.45079 132.043625 292.266235 132.081573 172.265396 133.064362 60.087261 133.075897 920.097961 133.08107 33.427494 134.03566 30.046417 135.0439 267.363525 135.070496 73.123917 136.04422 35.527695 137.008575 18.905323 137.059906 4197.053711 138.135056 15.547869 143.050201 89.397087 144.067337 46.799538 145.050934 80.650948 146.060272 1445.720581 146.073837 120.492073 148.040604 37.883404 149.060028 383.765289 150.055267 77.949341 150.061295 124.552353 150.06749 721.002136 151.075302 839.54364 151.079926 33.573269 158.071259 64.217888 158.081985 76.167542 159.078949 160.277878 160.050079 85.87252 162.054993 294.403839 163.071091 55.005032 165.08075 26.346556 166.086792 203.490067 173.103851 256.644043 175.075333 102.177132 176.068466 107.078232 177.08992 36.069351 178.086121 828.336731 178.091736 73.966515 186.101532 93.480415 188.108688 127.316704 191.106522 259.334839 192.101822 518.82843 201.126083 533.790466 205.108643 42.698421 220.133881 2979.918457 220.142685 72.125603 220.154678 49.938812 267.109192 58.887104 338.188507 123.223434 END IONS BEGIN IONS TITLE=CCMSLIB00016265724 PEPMASS=394.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Erlotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1 INCHI=InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25) INCHIAUX=AAKJLRGGTJKAMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265724 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265724 SCANS=1794 51.02293 57.304722 53.039059 29.268158 59.049034 2669.168701 59.058514 35.737324 68.050262 40.913433 75.022232 54.072807 76.02668 17.725012 77.038155 121.081017 79.040047 51.05912 81.034256 222.807648 89.038155 17.149807 91.054207 719.71637 95.060455 27.290218 96.044403 516.976257 97.028099 97.451172 101.038345 671.170166 101.047195 52.849445 105.04512 167.151489 106.029137 130.155502 108.043648 41.400841 109.028389 177.673386 116.048065 149.123932 117.05632 402.606354 118.064857 905.278015 119.049057 151.546188 122.046333 36.540627 123.054291 142.44194 123.058678 94.883392 124.038712 157.2099 127.038307 25.834785 127.049522 41.2131 128.049561 535.902893 129.042755 105.556221 133.040009 112.623627 134.02298 127.412483 134.044952 34.830845 135.030304 66.196312 136.038681 836.083191 137.034302 125.22715 143.060257 466.463806 143.075089 40.861542 148.039078 69.120102 151.050095 497.841217 154.06456 65.319695 161.035202 773.519348 162.035736 63.806641 162.052628 44.863228 164.055832 60.523296 168.078201 33.541832 170.070114 36.631908 177.053543 80.625099 177.06813 72.880112 178.06517 128.553452 179.045563 65.148193 179.057922 35.798908 181.075745 37.265003 190.066025 36.030663 192.063461 59.086468 192.071365 26.283659 193.076401 32.590309 195.091476 81.842125 205.077194 268.448914 206.059067 200.97879 207.074402 37.463383 207.079483 172.104813 219.081146 24.966238 220.085297 180.687317 221.072968 55.243057 222.105453 106.247353 223.087936 102.058151 223.108643 77.798134 231.078537 110.600548 232.08313 120.874603 233.074951 40.196712 234.066071 46.435402 235.073959 91.67247 236.08461 52.977654 237.065979 158.051987 248.082245 275.17334 249.090012 25.622192 250.098114 1601.021851 251.078003 24.365143 251.115402 18.033068 252.091537 29.819334 260.083313 135.945755 261.085571 55.345364 274.095306 56.502247 276.076752 1731.043823 276.088867 29.256456 277.077026 123.03038 278.071381 21.7131 278.092407 30818.619141 278.111298 122.974884 279.110077 31.047756 279.805786 23.917019 279.830658 18.491379 279.894318 23.40687 280.095276 305.109802 289.083588 21.20735 290.093719 218.984253 290.097961 56.486244 292.107513 1064.092651 292.12384 39.659119 304.107849 3007.202393 304.127441 82.440498 308.140259 45.31345 336.123657 28.557638 336.13443 17182.382812 336.148773 74.641418 336.155304 151.317551 336.166443 17.264223 337.154114 71.203812 337.430267 21.145 338.132355 123.315567 350.137146 22.807829 350.150482 297.836639 394.176025 6859.940918 394.199036 29.318316 394.233643 24.230244 396.191284 29.596365 END IONS BEGIN IONS TITLE=CCMSLIB00016265725 PEPMASS=565.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DMP 777 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2 INCHI=InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38) INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265725 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265725 SCANS=1795 42.033848 52.940308 51.022171 39.156368 55.018074 38.246704 55.053558 219.072067 55.057846 32.691341 56.049294 572.194702 56.059349 32.405617 57.03336 27.59796 58.063923 64.622032 68.048096 38.971821 69.992455 72.942268 70.065483 59.327168 71.082733 36.401329 77.037422 129.078369 79.053825 217.333252 81.07016 471.742706 82.064445 39.628139 83.085312 45.746979 84.079666 36.151405 87.0187 87.669708 91.053322 121.675682 93.033615 77.838928 96.081024 67.144547 98.058701 130.107635 98.09623 7366.046387 98.106339 63.168259 99.018448 623.369202 99.079964 73.493645 99.092003 170.036194 105.033279 27.551197 105.046158 16.504217 107.049095 138.873581 108.08017 76.882683 109.064667 333.707642 117.071014 42.540943 119.049339 29.514174 119.085281 1048.468384 119.093155 42.191315 121.012665 22.526409 121.028183 8981.888672 121.041725 72.473259 122.584045 15.833225 124.075523 498.933228 126.091064 2733.905518 134.895279 31.630659 134.927017 15.302936 134.961197 30.272015 134.991394 21.824709 135.014801 27.62569 135.024826 26.170853 135.034454 25.561777 135.043655 50665.054688 135.053207 14.786808 135.057953 430.924377 135.064651 25.722593 135.204468 16.723701 135.235596 12.207016 135.38269 21.51524 135.390091 14.040323 135.573883 29.447046 135.640564 16.796812 135.826721 12.126783 135.985657 19.062012 135.999634 16.517195 136.231003 17.723984 136.243423 10.963553 136.252014 10.172345 136.4366 21.173531 136.579559 10.151042 137.48291 17.30374 141.065903 375.060364 141.101318 81.129417 143.10585 10.567094 147.080353 3783.472656 147.09491 96.4384 164.074966 35.178276 169.096878 3942.835449 169.104782 61.411541 170.092789 19.20439 170.1082 18.353277 177.090836 13623.881836 177.107712 59.080364 177.923416 17.196384 178.066269 23.178967 178.104614 49.595551 178.110916 23.611683 178.310501 10.445854 203.10672 5626.924316 203.118835 43.182312 221.129272 239.972534 223.144165 165.098465 224.147018 55.21833 246.113373 86.516945 247.114319 17.853027 272.091492 44.391247 289.119019 604.907166 291.142212 15.212399 303.206604 575.927551 304.201385 39.040577 345.181061 30.747147 373.189972 14.785361 389.21817 404.836548 END IONS BEGIN IONS TITLE=CCMSLIB00016265726 PEPMASS=587.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DMP 777 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2 INCHI=InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38) INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265726 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265726 SCANS=1796 65.994736 48.966125 135.043854 23.721304 177.094467 18.66724 243.103241 13.857613 243.110367 98.23951 270.123016 41.710205 285.08606 162.842285 325.178162 29.346773 325.18866 1797.41626 326.188568 128.285278 343.196686 57.109604 343.203033 37.726036 368.194275 131.08876 368.200958 42.130901 587.270386 44.652252 587.284241 281.18158 587.289612 151.148911 587.33374 20.27828 588.291809 59.501102 END IONS BEGIN IONS TITLE=CCMSLIB00016265727 PEPMASS=426.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nafoxidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)=C(c1ccccc1)CC2 INCHI=InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3 INCHIAUX=JEYWNNAZDLFBFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265727 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265727 SCANS=1797 38.016216 101.196335 39.023384 427.846008 41.026806 179.657837 42.033657 805.654114 43.04253 642.090393 44.049557 2239.291016 53.038563 282.447632 54.033455 122.84848 55.054146 5573.790527 56.049274 21744.013672 56.058567 129.960876 57.045719 122.436249 58.064781 493.591003 68.049713 212.354797 69.069633 3467.324951 70.064819 25370.552734 70.074364 514.826416 70.897522 14.443179 71.061424 267.010162 72.081001 959.381409 79.054741 140.659073 81.069832 332.872498 84.080803 6025.715332 85.077705 153.809357 91.05394 1396.349609 96.080383 2764.363525 98.060555 96.272095 98.07061 20.544195 98.096497 84017.148438 98.10804 922.130249 98.462212 19.77841 98.96273 13.715276 98.976425 23.556822 99.09288 257.427246 99.407341 26.430552 105.069115 454.217896 107.048546 194.793503 121.063171 778.379578 133.064575 2180.445801 135.081863 43.138897 147.079834 338.263916 166.081039 200.885117 181.064178 135.897751 182.066711 104.765785 183.081665 68.493683 207.081741 65.405296 209.097626 994.544556 220.08815 459.670319 223.112793 69.43055 234.105164 332.422394 235.111694 941.246338 237.091644 2779.615479 245.096527 174.461502 247.112762 185.245605 249.090973 217.137665 251.106415 279.443176 260.118042 69.873734 262.099762 315.650909 264.11496 1091.61145 277.119415 674.986877 281.092682 154.68309 297.126495 165.657837 309.127075 83.133202 311.144531 544.725403 326.131561 81.367416 327.138611 738.627869 328.14563 5509.254395 340.14624 489.839874 355.17218 1211.569092 411.219818 143.549896 426.242767 22715.177734 426.278229 27.584782 427.284851 68.101013 427.479065 24.57638 429.073334 15.924238 END IONS BEGIN IONS TITLE=CCMSLIB00016265728 PEPMASS=429.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD5363 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1 INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26) INCHIAUX=JDUBGYFRJFOXQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265728 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265728 SCANS=1798 44.014622 113.042633 44.051075 362.926056 55.018059 92.82016 55.055149 1227.917969 65.038635 176.609894 67.041763 233.301605 69.033928 40.598591 70.066139 768.935425 77.039268 150.585999 80.04892 163.160309 81.03347 254.651779 82.065422 4294.383789 82.074539 139.708252 98.05999 29046.800781 98.071175 476.395355 98.353889 14.578782 98.743675 28.300968 98.849831 18.231131 99.00415 30.921698 99.056458 193.991806 99.120918 27.728054 99.286781 25.951591 99.482498 34.477917 103.054214 2086.006104 115.054237 162.206329 118.039909 493.309296 125.015335 13558.500977 125.027969 229.565872 126.4617 24.057631 127.011948 1490.550903 131.064041 65.113678 135.066589 20792.375 139.030914 9994.814453 141.027451 1592.847168 147.066559 3654.686768 148.06073 76.334267 148.073929 205.378815 151.031418 1006.371887 169.040802 1736.37085 171.039093 454.846466 188.094391 102.654999 199.096481 108.435356 201.115784 65.619827 214.941254 29.739515 215.092285 9063.112305 216.125 1213.696045 216.767639 20.711992 227.092224 1127.528076 227.214203 22.848536 229.101425 18.375744 243.108536 208.703918 244.119324 2776.361816 248.081146 95.59832 261.146057 2978.846436 266.093811 5007.345215 266.114777 69.52874 268.089691 497.373016 382.14267 118.057716 394.14386 70.499344 412.153473 2429.100342 429.179474 7796.33252 431.178467 578.040466 END IONS BEGIN IONS TITLE=CCMSLIB00016265729 PEPMASS=295.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulfacytine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O INCHI=InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17) INCHIAUX=SIBQAECNSSQUOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265729 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265729 SCANS=1799 65.039093 734.794189 80.049629 166.243866 92.049538 976.812195 108.044205 663.09314 112.049873 159.596024 140.081909 481.886993 156.009521 318.295441 END IONS BEGIN IONS TITLE=CCMSLIB00016265730 PEPMASS=292.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cloranolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1c(Cl)ccc(Cl)c1 INCHI=InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3 INCHIAUX=XYCMOTOFHFTUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265730 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265730 SCANS=1800 39.023781 306.305695 41.039276 185.380432 56.049843 5642.102051 56.055286 137.113205 57.046017 97.606255 57.070309 4330.881348 57.79911 25.294312 74.015205 79.335594 74.060081 1050.331421 93.035057 99.265724 98.999306 117.345802 101.037735 94.090027 102.048828 164.936935 108.984627 231.89798 110.999741 1448.779175 125.017677 71.483429 126.99424 69.010086 128.003876 172.473984 137.014908 261.819275 139.005692 638.145569 144.961014 539.26709 146.061447 116.027222 146.977676 456.405609 153.00473 79.63076 153.010834 123.304054 158.973938 75.581985 162.971313 193.619232 165.010498 154.569229 166.018616 183.427032 172.967087 231.831238 172.993011 316.153961 174.971024 2186.848145 176.967484 106.094505 182.032242 85.44252 188.985535 140.019485 200.987167 643.694397 218.013031 1193.20752 220.011124 251.635727 236.023743 4123.355957 238.019852 495.713531 END IONS BEGIN IONS TITLE=CCMSLIB00016265731 PEPMASS=384.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-208 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1 INCHI=InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3 INCHIAUX=HEAIZQNMNCHNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265731 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265731 SCANS=1801 51.023312 137.597397 52.018856 98.259903 75.6577 21.054899 77.038803 370.077301 78.020042 28.12818 78.033813 8707.885742 78.042702 186.691162 78.555901 11.350643 78.600456 12.635786 88.030441 54.070744 103.055443 159.789764 127.05497 49.586277 130.067917 58.052547 141.05809 410.942841 145.051315 38.27869 151.05365 56.489727 152.062485 136.264725 153.058228 41.411663 154.064438 79.46846 155.059784 97.831512 158.060272 93.663361 170.047226 57.032772 170.073212 82.349297 172.085983 118.450638 188.07045 232.122284 197.079788 140.121902 209.081818 8145.484375 209.095001 71.037109 209.810898 23.249777 210.074875 16.357122 213.065872 243.445435 213.077347 55.305923 384.139435 94.214447 384.149261 59.908978 END IONS BEGIN IONS TITLE=CCMSLIB00016265732 PEPMASS=346.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bevantolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1 INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3 INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265732 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265732 SCANS=1802 24.347816 44.808105 36.689354 50.691692 42.034161 130.254517 43.01926 81.675476 44.0499 651.454407 45.034027 131.373779 45.047535 38.767151 51.024063 134.933807 55.017788 148.113831 55.830097 33.48447 56.050922 61.826447 57.034153 292.832275 59.01368 42.801357 65.038834 171.372955 66.045593 43.45488 71.049301 42.444855 77.038689 2495.001465 78.046814 384.232697 79.054382 5788.981445 79.063011 76.426407 79.424515 14.667545 81.070236 31.854733 86.059906 310.649841 89.038986 28.883255 90.046928 775.436951 90.05835 37.970501 91.054199 3060.00415 92.061302 418.581665 93.033752 63.080711 94.042488 42.475403 95.048859 191.583115 95.084076 14.993265 96.057449 40.525562 102.045944 108.973747 103.054298 4842.685059 103.066261 51.089935 104.334908 24.718172 105.033295 249.629852 105.046028 131.062866 105.060127 71.788666 105.069611 8628.147461 105.084106 25.637167 105.597473 20.508722 106.079239 62.057407 106.118034 14.290322 107.049026 3467.225098 107.061256 69.120125 107.08522 188.978638 108.05661 71.763519 109.064926 464.161102 115.052315 82.235634 117.071892 102.421364 118.03405 18.920193 118.041214 2059.045898 118.047852 36.805798 119.049026 2512.400391 119.08519 193.11998 120.062546 140.639816 120.068314 35.035946 121.058197 12.354763 121.064613 4717.589355 121.075111 53.06974 122.036804 72.82457 122.047417 14.904518 122.143745 42.993172 124.05127 48.878849 128.107468 35.166485 129.07106 37.782703 129.782089 36.128468 130.064545 34.475658 131.049561 593.723328 131.059525 67.506104 131.076218 50.444084 133.064774 4128.26416 133.077805 209.513474 134.072372 6904.792969 134.082794 118.098068 135.043686 5085.275391 135.059677 116.114487 135.064728 25.693241 136.041779 115.819702 137.061111 239.268021 137.095154 90.284004 139.072906 126.395798 146.072861 28.1786 147.067398 75.801102 147.081146 175.680084 149.059235 860.981445 149.094238 16.573261 150.067596 16260.580078 150.079224 89.900642 150.875183 12.349409 150.990524 19.491611 151.421982 13.451286 152.560135 15.77503 153.090225 106.026642 160.076019 32.597733 162.091949 137.314911 164.08078 91.286163 164.960175 34.424145 165.090912 37946.871094 165.10025 22.053787 165.106918 241.148834 165.124893 14.294491 165.350159 15.968715 165.466461 48.107647 165.801956 16.269545 165.928284 21.98732 165.970306 50.719135 166.95787 15.451403 167.420044 13.876704 179.094574 31.935516 191.102127 41.664757 194.11853 330.560852 220.126572 37.348202 220.132782 101.348434 238.14241 100.572731 346.196472 40.387894 346.202606 500.109894 END IONS BEGIN IONS TITLE=CCMSLIB00016265733 PEPMASS=393.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZK-119010 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2c1cc(O)cc2 INCHI=InChI=1S/C25H32N2O2/c1-19-23-18-22(29)12-13-24(23)27(25(19)20-8-10-21(28)11-9-20)17-5-3-2-4-14-26-15-6-7-16-26/h8-13,18,28-29H,2-7,14-17H2,1H3 INCHIAUX=SACIXOLGIWUXTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265733 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265733 SCANS=1803 41.039089 156.662003 42.034874 258.206909 53.038845 129.949738 55.05468 3696.926758 55.062916 28.799442 56.050831 256.499969 57.070679 75.266975 65.038406 76.178551 69.060188 72.951363 70.065659 1405.554077 71.073006 82.203751 71.780495 62.179066 72.081139 2748.885498 79.053635 99.782166 81.069611 297.918396 83.085464 266.398193 84.081123 7056.469238 84.090034 110.780724 84.095497 150.334549 91.054718 124.583031 93.070076 142.566162 96.08123 170.949371 97.088165 176.582733 100.112488 168.607529 103.052895 71.710938 107.049644 623.826416 108.045555 52.047764 110.097298 365.285461 112.112228 416.157349 118.064949 33.132069 119.049278 236.102631 121.065331 365.86673 131.047485 98.188599 146.060303 762.555176 150.128891 69.522148 152.143921 962.167969 154.159088 9805.186523 154.169296 135.233109 160.075775 31.590801 200.104736 70.161354 214.12114 80.863373 224.107925 82.607231 225.077408 394.573975 226.119812 22.268465 237.078125 139.784851 238.082123 99.147003 239.093521 1336.404297 240.101593 1360.504761 241.10939 83.227936 252.101501 1627.784546 252.107468 39.787842 254.117325 315.152954 264.099335 131.437347 266.112976 26.033419 279.128143 78.258705 293.141357 387.103638 306.187195 34.491333 307.158234 642.566284 322.18103 3736.813721 366.260864 44.833138 375.242493 297.021484 376.223969 47.466736 391.238739 398.713715 393.221436 46.289402 393.253235 28347.753906 394.278351 117.701576 394.500397 30.318392 395.05899 45.06403 395.385468 43.280361 396.48175 28.062443 END IONS BEGIN IONS TITLE=CCMSLIB00016265734 PEPMASS=426.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fananserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 INCHI=InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2 INCHIAUX=VGIGHGMPMUCLIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265734 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265734 SCANS=1804 41.039852 31.33498 42.034443 299.103638 43.018158 23.232618 44.050041 103.479752 55.054356 29.282179 56.049812 396.280182 58.065624 1299.575562 70.065262 5096.236328 70.886803 17.668163 71.072594 21.006208 72.081352 284.705627 72.087563 35.872017 74.066551 16.676306 77.039017 45.303341 83.029732 33.206333 84.081078 896.478333 84.14296 24.214592 91.054436 160.788483 95.030785 56.692162 96.080956 163.326035 97.046852 115.677933 98.096329 517.998047 101.039429 52.350365 109.043152 69.583168 110.041008 98.955338 111.046951 125.937119 112.05423 158.084518 113.038765 54.315437 115.05381 55.591885 116.053978 82.079178 117.056526 124.635803 118.064934 275.69989 121.044525 93.7015 122.039909 2051.238525 123.035751 88.035088 123.05954 41.002846 124.056175 176.448669 127.054169 2508.222168 127.065887 39.087574 128.061584 14.278944 129.07019 273.944031 136.055466 647.583679 138.071457 4584.265137 138.081573 33.29607 141.055481 44.15802 141.069 137.675201 145.065628 290.627991 148.057983 29.736008 149.06337 16.944191 150.071365 2934.315186 151.08223 56.365761 152.086044 176.674225 154.056168 45.110573 154.064987 4086.953369 155.061142 758.902039 156.08046 233.008041 159.025543 28.262966 162.039185 33.60994 162.069092 33.52747 163.06987 33.431683 164.084488 77.947533 165.069321 219.464935 165.080978 202.509995 167.073151 702.59491 168.055969 133.781418 169.088242 57.238564 170.059921 168.864029 172.021133 251.591705 173.028976 857.032166 174.028198 67.615097 175.02475 34.894436 177.083359 84.74559 178.089828 1481.445557 178.102432 58.810802 180.081131 112.797195 180.100372 28.265635 180.10582 234.409821 181.086563 116.142372 182.09549 471.563568 186.038193 62.954399 190.031342 47.201698 190.040131 36.202988 191.015381 94.749725 191.096497 346.882355 193.112869 2721.808105 195.131256 68.928703 200.053802 69.352768 201.03624 139.569366 205.116013 30.020203 207.125366 101.28656 218.026428 12011.107422 218.043411 66.095108 218.060593 36.153736 218.069504 26.805801 219.039017 14.138655 219.053452 41.892159 219.128403 41.746548 219.271988 15.55222 219.898987 14.675608 220.017059 20.932281 221.14415 1617.288208 221.157898 21.363909 228.046722 84.604919 229.031372 40.783844 246.058884 1949.248413 247.025787 32.954041 248.053619 67.0802 289.08728 95.43557 289.100311 2656.809082 291.08905 17.969624 291.097107 55.410679 397.126587 73.140526 424.14917 268.043793 425.146179 49.682869 426.061371 23.243139 426.10675 13.708222 426.143127 88.650963 426.16452 26427.78125 426.188904 138.920944 426.344116 42.923096 426.488159 18.850821 426.553345 18.527246 426.878693 24.251947 427.203278 48.362572 427.316895 12.8788 428.159485 766.997681 428.165833 202.875244 428.290497 20.555578 428.365601 15.541315 428.718445 15.441552 428.840088 24.735054 700.27124 17.580507 759.97583 20.116274 END IONS BEGIN IONS TITLE=CCMSLIB00016265735 PEPMASS=470.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Voruciclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3 INCHIAUX=MRPGRAKIAJJGMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265735 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265735 SCANS=1805 28.351244 35.200462 42.035034 269.183533 44.05011 6227.168945 44.056751 71.950432 65.039253 80.460724 68.05088 51.135143 70.065285 1489.827393 70.074814 43.217815 79.054611 47.652802 83.050659 83.59948 84.08152 42.793758 94.064842 113.201401 96.081505 695.617981 97.065849 19.677542 107.049355 87.629875 113.085747 37.765747 114.0924 51.862366 121.063774 29.004704 131.048157 76.99221 135.043457 40.035782 150.063354 46.852509 177.016449 26.66927 214.050934 23.810997 218.128387 10.783523 230.08197 141.829208 357.012756 455.687225 369.012543 718.141235 379.033112 90.944077 381.012634 72.97477 383.029327 353.87088 395.013306 33.103775 395.029999 309.097046 397.041992 257.434021 409.044708 2201.721436 410.082458 34.332508 412.029968 70.541809 421.045441 455.42395 427.034485 51.898682 427.056 7472.714844 427.075653 104.08622 427.08432 52.238354 429.041199 28.613289 429.231293 12.274569 439.055084 395.508179 452.086273 2224.553467 469.553223 10.249262 470.096832 10072.089844 472.398834 10.871308 472.961273 15.832136 END IONS BEGIN IONS TITLE=CCMSLIB00016265736 PEPMASS=547.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=163212-43-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)NC(CNC(=O)c2nn3CCCN(CCC4CCNCC4)C(=O)c3c2)C(=O)O)cc1 INCHI=InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35) INCHIAUX=YLFFZEQHDMFOEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265736 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265736 SCANS=1806 41.039425 217.365616 42.03384 166.77832 44.0504 162.670822 55.05431 398.213593 56.049847 2643.641357 56.057995 30.665636 57.045525 214.681335 65.002533 104.084465 65.038422 112.699966 67.054962 507.967438 68.04969 639.346741 69.070587 59.147362 70.029526 132.641327 70.066086 210.242157 81.048752 102.235161 81.069618 1065.066895 82.065338 3792.820557 83.062119 61.745041 83.085999 89.512932 84.081009 1159.584961 88.039383 237.023788 91.054543 1843.853271 91.06208 131.106827 91.068329 22.712084 93.069908 356.677155 95.072311 269.548553 95.085838 593.907959 96.080948 809.187012 98.096764 2171.921875 108.080315 207.848099 109.064758 206.126709 110.058304 110.832268 110.096329 5404.631836 112.111984 7279.807617 112.124107 92.599236 119.059845 690.080811 121.005081 112.248924 122.096283 113.6297 123.106026 19.810005 127.12204 99.380203 135.056915 77.237892 137.070831 132.398987 138.052322 28.734152 139.020981 76.964981 149.0327 119.392258 149.049561 51.344212 150.064102 33.489109 152.081024 80.253975 155.016266 397.77243 157.011322 140.111847 164.0466 60.333622 165.065796 884.769836 165.074875 59.742153 167.152069 98.912788 173.02832 81.596634 175.098083 38.835331 178.061035 903.612427 178.096863 78.15094 180.076462 268.91922 187.061462 66.781364 190.09993 165.482346 192.077072 1173.80481 193.129517 51.946213 194.091461 302.998322 207.086639 123.018776 214.052963 110.347038 218.096252 112.315086 228.113495 135.217377 234.122192 272.952484 235.11058 133.851105 244.119247 56.49242 246.124069 84.362808 249.118744 67.623535 261.13678 87.73391 261.171692 174.120605 271.156738 74.415718 272.140076 161.93483 272.146393 25.573324 289.140747 49.774761 289.165588 22859.507812 289.187653 168.349869 304.176971 1171.785278 304.207489 101.68689 306.192627 2204.355957 307.176788 2001.677124 328.176422 41.432747 328.198334 198.712402 329.18158 85.259003 329.208954 1644.327515 330.191681 586.343506 345.155762 66.467247 345.203125 3666.584961 345.228241 22.688995 346.19931 211.197266 346.210785 5701.776367 346.232727 138.758774 348.2034 75.140991 348.223938 219.670273 375.213867 4862.777832 376.197632 275.563019 376.233582 61.13781 443.174561 288.357574 448.126221 132.240372 501.227173 2201.677979 501.249329 46.820854 529.223206 304.14328 530.206421 72.54393 547.233032 21047.142578 547.259338 191.063812 548.311951 21.771671 548.48407 32.023846 END IONS BEGIN IONS TITLE=CCMSLIB00016265737 PEPMASS=313.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BCX-1827 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N INCHI=InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19) INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265737 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265737 SCANS=1807 41.038845 81.72403 43.01881 136.289749 43.030155 90.831963 43.035744 16.439854 55.054134 1044.471802 57.070293 109.221642 58.065331 1031.529541 60.044395 706.144958 60.055744 720.223511 65.039001 75.457382 67.054665 489.70575 69.069588 232.307465 72.044777 46.847683 79.054573 802.79248 81.070305 456.256195 83.085442 641.464722 91.054352 242.136642 93.070137 863.362915 93.755478 13.890219 95.049538 113.301331 95.085327 214.367645 97.067413 54.500031 98.09594 73.160889 100.112122 3869.971924 100.683136 25.84211 105.07061 81.241219 107.049599 164.579285 107.056419 61.271675 107.085533 599.396362 111.044525 217.065811 119.060829 45.623123 123.117699 66.660851 124.075447 156.673706 139.075974 161.776627 142.087173 136.893417 142.121933 1170.773193 142.1371 10.117076 149.131989 868.065063 166.160767 141.156723 177.127167 164.530685 194.152908 560.421326 195.138336 27.237583 208.170135 70.691437 209.186432 84.320702 212.163925 1152.726562 253.189026 78.971046 254.174011 1201.197754 313.221527 425.787415 END IONS BEGIN IONS TITLE=CCMSLIB00016265738 PEPMASS=356.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1494675-86-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C INCHI=InChI=1S/C18H21N5O3/c1-11-6-15-16(20-7-11)13(17(25)19-4-5-24)8-23(15)9-14-12(2)18(26-3)22-10-21-14/h6-8,10,24H,4-5,9H2,1-3H3,(H,19,25) INCHIAUX=VDRYGTNDKXIPSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265738 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265738 SCANS=1808 39.02404 220.835876 41.026775 141.451294 42.034332 994.585938 42.040455 29.030401 44.050976 65.110352 53.038967 2252.176025 53.049656 103.330025 55.01791 1733.789429 55.029327 12.117762 55.054909 434.340393 56.049862 796.819641 58.029034 191.457047 66.034355 12759.257812 66.041801 128.541672 67.031189 118.681046 68.050209 1449.047607 68.057892 91.382195 69.033325 1068.954468 78.033585 793.952026 80.049774 5045.634766 80.055176 81.390968 81.059814 211.628464 82.065605 334.963715 83.025612 179.039444 95.036293 2239.40918 96.036835 103.176239 101.059967 256.968842 104.049843 173.357239 107.06012 6089.555176 108.05687 95.056 108.069748 68.704018 109.076088 7450.981934 109.084389 49.023235 109.090088 31.111723 109.750076 32.751102 110.059906 5239.000488 110.066101 58.072296 110.071671 211.022919 119.061317 105.693298 131.059662 319.532593 137.070801 4009.747314 138.077347 282.191467 141.598862 33.23888 144.066879 230.413773 145.075882 617.905212 147.833954 13.633198 155.079437 106.101395 156.071869 50.467281 157.076736 139.328568 158.046631 125.884293 158.07164 209.234222 159.054855 2906.286865 159.075638 66.931602 169.074875 79.346169 170.069839 125.816338 170.085968 44.071655 171.055069 282.461609 171.092239 190.436691 173.06456 129.868988 173.071823 269.432556 177.063278 236.619644 181.076782 271.896759 183.079422 243.921005 183.091949 284.887451 184.087662 56.020279 184.096313 301.584625 185.06871 79.660454 198.066147 113.099091 198.101822 730.388184 198.110168 167.502106 199.084671 86.024483 208.083542 156.429672 209.069748 333.165253 210.102295 162.018799 211.086807 61.264778 222.100891 68.295418 223.100174 86.254761 224.104233 84.502205 226.095276 770.515442 226.100403 102.606926 226.112854 20.555462 236.079819 115.019958 236.103531 78.754684 239.132019 110.264305 240.110046 84.108124 251.090851 135.062469 252.100433 429.9599 254.09201 918.383118 266.114685 58.389347 267.122681 2070.472656 268.10849 120.295753 279.088989 89.025909 280.094452 339.225891 294.11319 154.463806 294.134796 1321.488037 295.04834 41.43568 295.058411 18.608957 295.092712 35.86377 295.119049 74321.882812 295.139404 1586.54541 295.854065 32.307579 295.862152 12.474568 296.364868 11.872566 296.373474 31.406601 296.536285 29.636759 296.548737 17.152845 296.622284 13.277575 297.51239 22.657848 297.651581 11.750496 298.06604 23.437563 306.759186 40.223831 313.128906 7052.157227 314.120758 245.397202 338.161285 2624.462646 338.177521 91.463928 339.174011 50.372364 END IONS BEGIN IONS TITLE=CCMSLIB00016265739 PEPMASS=421.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=brensocatib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)oc2c1cc(-c1ccc(CC(C#N)NC(=O)C3CNCCCO3)cc1)cc2 INCHI=InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28) INCHIAUX=AEXFXNFMSAAELR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265739 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265739 SCANS=1809 41.039352 218.850967 42.033909 911.795776 43.054981 70.400101 44.050186 8961.474609 44.438046 18.652687 56.049946 1148.521362 58.065735 4686.474121 58.074909 122.964737 70.065338 3821.75293 72.044609 3802.911621 72.081131 990.578857 100.076004 8029.120605 100.085602 76.417984 128.070847 352.157135 165.070709 45.920685 195.079895 137.052597 238.086044 350.053833 250.085587 502.760529 252.099533 250.118774 253.095718 311.987793 254.108826 39.672848 267.113647 934.114197 277.099121 401.270111 278.082886 101.904129 279.111389 347.652618 289.096436 50.99345 291.11319 68.952888 334.118652 108.431854 378.140442 113.551537 421.181549 135.989944 END IONS BEGIN IONS TITLE=CCMSLIB00016265740 PEPMASS=345.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piketoprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1 INCHI=InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26) INCHIAUX=ASFKKFRSMGBFRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265740 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265740 SCANS=1810 51.023571 129.252411 65.039032 977.154358 66.033829 66.174919 77.038994 7682.592285 77.047844 59.570805 81.058014 62.525162 89.919991 21.89637 91.054741 104.389076 91.910355 71.310234 92.049751 10399.417969 92.061134 145.106628 93.045509 120.719543 95.049675 530.582214 102.523346 17.371143 103.054176 2039.208496 105.02668 40.888676 105.033546 22120.136719 105.046135 481.434875 105.1763 18.607092 109.025764 88.668274 109.056381 52.153812 109.076218 43052.367188 109.088654 262.534058 109.378532 29.56093 110.01738 13.593755 110.059891 2199.481934 110.072678 167.184647 110.201233 38.926933 119.059692 719.578796 121.063789 142.216125 131.049362 2218.838379 131.061279 351.762512 135.054504 664.203125 153.067612 59.378231 158.058701 95.172935 165.069748 409.970825 179.08429 103.789444 181.100235 253.877304 191.086075 103.417458 194.072327 1885.387573 209.095642 13698.155273 209.104324 58.577675 209.114822 131.838409 210.10791 78.904495 237.090088 72.953056 327.150543 509.348236 345.159485 3014.397949 345.184906 21.020315 END IONS BEGIN IONS TITLE=CCMSLIB00016265741 PEPMASS=367.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piketoprofen [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1 INCHI=InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26) INCHIAUX=ASFKKFRSMGBFRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265741 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265741 SCANS=1811 29.870361 11.0 41.579906 11.0 42.447247 11.0 50.272388 11.0 53.177338 11.0 57.080971 11.0 62.839054 11.0 63.693535 11.0 105.849632 21.0 131.165634 11.0 133.761368 11.0 182.161285 20.0 187.525085 11.0 195.839767 12.0 211.363007 11.0 272.882721 11.0 289.034729 11.0 310.004913 11.0 316.397827 11.0 340.902954 11.0 406.936615 11.0 451.366119 11.0 469.333099 11.0 551.665222 11.0 552.41803 11.0 674.933411 11.0 699.637085 11.0 701.765625 11.0 797.792236 11.0 846.111694 11.0 860.683655 11.0 894.141418 11.0 992.277832 11.0 1125.607666 11.0 1202.918091 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265742 PEPMASS=405.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flunarizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1 INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2 INCHIAUX=SMANXXCATUTDDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265742 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265742 SCANS=1812 41.0658 14.558533 91.053719 206.69162 115.054329 485.37973 117.070152 2034.155396 133.04483 85.002365 135.472931 39.482048 164.04483 50.453598 170.052078 209.642273 177.049286 30.763868 183.060333 16426.435547 183.075958 177.794922 183.650742 21.921282 184.009705 18.106916 184.041397 12.496389 184.082611 32.585876 184.194153 14.16539 184.540207 28.449202 184.619995 10.079413 188.042953 226.602844 201.050858 3347.075439 201.141403 59.877937 202.926926 25.267717 203.052628 112.374458 203.066589 64661.34375 203.083984 821.375549 203.230164 15.397913 203.481018 63.149265 203.490005 44.752949 203.927933 43.234093 204.163742 19.422602 204.17688 19.512537 204.195114 18.7038 204.358414 10.506552 204.382446 29.977154 204.665558 10.315311 204.758682 13.388266 205.13269 22.390598 211.066956 46.995815 385.201202 66.945969 386.213409 92.965187 END IONS BEGIN IONS TITLE=CCMSLIB00016265743 PEPMASS=390.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=165537-74-6 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2 INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24) INCHIAUX=HWEOXFSBSQIWSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265743 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265743 SCANS=1813 55.054752 138.0 60.017868 11.0 81.068817 105.0 98.466064 11.0 100.502525 11.0 107.084496 114.0 116.045845 97.0 121.10273 12.0 147.077682 93.0 151.852921 11.0 153.05719 91.0 194.751114 11.0 217.042877 88.0 233.995911 11.0 270.253082 11.0 335.035858 36.0 362.831268 11.0 389.251221 69.0 391.212067 38.0 403.736603 11.0 426.246155 11.0 536.469543 20.0 578.862854 11.0 768.834229 11.0 902.143188 11.0 957.675537 11.0 1009.5896 11.0 1025.078979 11.0 1036.859375 11.0 1065.005005 11.0 1099.810669 11.0 1120.470581 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265744 PEPMASS=474.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ethylnarceine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC INCHI=InChI=1S/C25H31NO8/c1-7-32-25(28)21-16(8-9-19(29-4)23(21)31-6)18(27)13-17-15(10-11-26(2)3)12-20-24(22(17)30-5)34-14-33-20/h8-9,12H,7,10-11,13-14H2,1-6H3 INCHIAUX=MKJDRNNCXMLCPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265744 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265744 SCANS=1814 42.034355 71.256653 58.065182 6302.298828 58.074078 20.699625 77.038849 92.758575 105.070297 55.155399 132.054504 75.544762 133.067078 45.053547 138.075424 34.708908 165.054855 277.672943 189.055283 94.491188 193.047577 388.591431 195.064529 19.336161 207.066956 116.393379 209.044495 303.300568 217.050079 64.900185 218.079239 122.585297 232.09581 29.71722 233.103729 554.397156 293.079041 43.807758 299.091827 51.063648 302.060181 36.728931 307.094727 281.282806 307.100891 21.662647 308.109772 115.81691 312.102173 60.309639 319.062531 78.929413 321.073456 30.43335 322.085297 50.154461 323.090759 105.564613 324.093109 23.874382 324.09967 444.633514 327.121002 180.707855 332.069244 27.792881 333.078979 34.282581 334.085266 241.958801 335.057831 44.526531 337.070404 87.124969 337.081116 18.031765 337.107849 271.407837 339.123718 327.359558 349.110107 74.247803 350.078186 779.638855 351.079132 82.01329 355.116913 854.370544 365.102325 2139.178467 365.12384 31.293995 366.135834 60.125565 368.086182 82.184891 369.134491 19.258354 383.096527 12.708185 383.11261 1917.843872 410.16095 96.578049 428.169739 890.471924 428.177307 125.128807 456.207428 43.896862 474.213135 1070.078857 END IONS BEGIN IONS TITLE=CCMSLIB00016265745 PEPMASS=340.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=111466-41-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O INCHI=InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3 INCHIAUX=JRDUBBHIPPPSLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265745 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265745 SCANS=1815 42.034607 234.28038 44.050274 253.687134 56.049271 316.362152 82.064796 98.921646 84.081215 48.212551 98.060196 135.992996 115.053406 81.105034 128.061478 240.866684 131.048355 214.2724 141.101456 645.544556 141.111313 55.072075 143.085861 164.446594 157.064606 209.627869 171.080048 372.743378 200.106613 1174.737549 253.143509 91.251976 283.138428 58.595303 340.206604 49.234646 END IONS BEGIN IONS TITLE=CCMSLIB00016265746 PEPMASS=479.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlortetracycline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12 INCHI=InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31) INCHIAUX=DHPRQBPJLMKORJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265746 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265746 SCANS=1816 46.06477 48.690586 58.065247 80.747238 86.060516 175.159714 98.059799 883.36377 126.055168 244.627762 152.03392 51.306438 154.050491 546.492126 194.044067 47.989658 301.026917 50.692646 303.042511 130.804886 331.034088 121.365181 355.024628 38.79232 356.009003 28.308958 357.035583 32.829956 371.030457 382.714569 384.034424 56.368454 398.080383 28.742006 399.017914 33.606628 426.076111 136.419022 444.08548 1289.036377 446.083008 310.172729 462.097046 378.935699 END IONS BEGIN IONS TITLE=CCMSLIB00016265747 PEPMASS=265.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vorinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265747 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265747 SCANS=1817 51.023308 93.444313 55.01746 61.395061 55.054852 513.072937 67.053276 82.354599 69.069885 200.125443 77.038849 754.4021 84.089508 46.694298 92.04982 396.636658 93.072701 115.53698 94.064713 769.627441 97.064659 54.98624 103.053391 55.748749 106.063347 69.86689 120.044022 182.214661 139.074539 57.686733 139.078735 59.006393 204.137253 72.103104 232.13237 127.102913 END IONS BEGIN IONS TITLE=CCMSLIB00016265748 PEPMASS=427.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-866087 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(c2cc(NS(C)(=O)=O)ccc2)C2CN(CC3(O)Cc4ccccc4C3)CC21 INCHI=InChI=1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3 INCHIAUX=ZBVPUFSKFGYNLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265748 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265748 SCANS=1818 40.018509 122.631752 42.034241 2801.93042 44.049866 271.178955 60.044258 266.001495 91.05439 982.481506 115.053566 245.533112 116.065231 116.690041 117.070305 350.679321 128.061707 347.291595 129.069824 4745.418945 129.07843 156.84079 130.064041 160.856232 131.085495 8108.975098 131.098389 74.280777 132.0811 147.99585 141.069687 159.509781 144.079056 123.762596 156.092758 92.682419 157.087296 151.564362 158.09642 2352.430664 169.091553 88.965721 170.097061 207.585495 176.106201 517.786194 184.110992 411.06842 214.145828 167.385437 265.098236 71.802765 293.129425 505.625061 427.206177 85.302628 END IONS BEGIN IONS TITLE=CCMSLIB00016265749 PEPMASS=479.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azamulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O INCHI=InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28) INCHIAUX=FMHQJXGMLMSMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265749 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265749 SCANS=1819 43.017582 55.755375 43.0294 299.395538 53.039806 70.671036 55.054794 563.895813 55.062027 38.631298 57.034142 40.833519 57.069786 473.220184 67.055077 252.405457 69.070038 565.376953 70.040016 1315.837524 71.049782 115.177429 71.086136 97.0746 73.0644 77.228065 77.040123 33.032139 79.054153 135.445175 81.070038 525.236389 83.048584 151.733276 83.085709 421.003021 85.028282 56.978676 85.050102 102.303337 85.064095 77.089745 91.053467 126.322914 93.070023 456.194244 95.050491 109.314392 95.084877 609.049683 95.098167 16.311359 97.06356 136.646866 97.101295 332.652435 98.034393 79.459099 101.016678 32.03437 105.070343 611.251404 107.050934 40.074379 107.085289 786.482971 109.065086 178.95372 109.101715 614.056702 111.080276 161.28392 111.995735 69.270454 113.0952 43.517147 115.003525 34.075474 115.007767 48.059479 116.013771 113.319786 119.051292 18.599907 119.085388 874.856567 121.063705 112.093758 121.10128 774.214966 123.079216 77.475838 123.115746 353.199036 125.095604 19.821619 129.022736 14919.635742 129.03244 117.010475 129.038483 68.791611 129.070496 24.566263 130.021362 342.544861 131.085602 235.573776 133.100571 652.512451 135.080353 136.30069 135.116287 150.806198 135.13092 64.815041 137.097824 87.287201 137.132812 46.594433 143.086563 131.39238 145.100494 226.847382 147.03241 62.180904 147.079605 96.424934 147.117126 572.930908 149.096024 302.338654 149.13295 128.766617 151.1483 102.783279 157.017639 6426.231445 157.026886 55.728046 157.101028 202.129181 157.73735 19.110228 159.012589 70.530792 159.115738 561.451904 161.096878 227.08374 161.132523 335.509705 163.112411 721.727539 163.147964 126.694878 171.115952 41.352623 173.13237 130.218445 175.02858 6670.949707 175.046814 89.474472 175.110794 92.846397 175.149521 226.283218 177.025116 88.476212 177.127563 395.6427 177.163483 76.209183 179.143768 36.55653 185.132401 70.768127 187.146454 144.60083 189.126343 98.574028 189.160248 93.733482 191.144333 66.061821 193.156754 50.132072 199.147263 244.147186 201.163712 130.842331 205.158356 253.644135 205.192886 37.840775 207.135681 47.698891 213.163361 122.916412 215.180008 96.32077 217.158035 288.415253 219.176727 31.574364 221.152451 46.31427 221.18808 43.703259 228.191666 52.159897 229.194946 246.393768 231.176682 69.520416 231.208298 15.28972 232.173447 53.957626 233.190445 37.819111 235.167801 70.907219 241.195068 110.184158 241.204636 19.368208 243.212631 113.986649 247.207474 156.314728 249.21907 27.266872 259.207672 23.806358 259.243256 132.683319 269.218597 30.965694 269.225189 485.49527 269.233582 20.725567 287.225616 24.297489 287.237305 427.948822 305.249664 54.808529 END IONS BEGIN IONS TITLE=CCMSLIB00016265750 PEPMASS=449.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sergliflozin etabonate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3 INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265750 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265750 SCANS=1820 43.009342 111.0 43.018093 253.0 45.034164 612.0 45.334824 48.0 53.037701 221.0 55.018833 199.0 57.03326 656.0 61.028797 439.0 63.007278 822.0 63.01664 88.0 63.022873 126.0 71.012825 115.0 71.048569 79.0 73.028038 649.586609 73.031631 131.413422 77.023224 92.0 77.038315 660.901245 78.253487 61.0 79.054352 1504.0 79.063629 245.0 80.472519 154.0 82.036896 120.0 83.011375 109.0 85.028267 104.0 85.032608 92.0 91.039978 396.0 91.053947 1433.0 93.070374 178.0 93.073524 102.0 97.032173 107.0 103.0401 328.0 105.018661 272.0 105.069695 174.0 107.022034 47.0 107.049103 14416.0 107.061363 409.052887 107.855545 52.0 109.027863 341.0 109.046257 116.0 115.054062 268.0 116.065384 120.0 117.018661 284.0 119.048241 818.883728 119.057655 297.0 121.051826 112.0 121.064301 4143.916016 122.063087 76.0 127.039062 76.0 128.05365 98.0 128.060165 129.0 131.047913 130.0 131.062286 72.0 135.045441 313.0 135.08194 336.0 138.061401 68.0 141.068924 117.0 144.053284 207.0 145.064362 594.0 147.044388 89.0 147.080582 162.0 154.076096 80.0 156.057297 97.0 159.079239 363.0 161.096558 88.0 165.069778 124.0 171.078873 181.0 173.05603 78.0 173.095291 118.0 175.059265 128.0 175.07637 335.0 179.082825 103.0 182.072968 229.0 184.051819 111.0 186.064453 93.0 187.074387 313.0 189.090958 61.0 197.093582 68.0 199.070953 504.570435 199.107407 135.0 201.091293 313.0 201.106964 81.0 211.077713 184.0 215.070587 429.30835 215.07637 131.691666 217.086197 912.0 217.291748 57.0 225.088516 84.0 227.105423 900.462524 227.119537 116.0 228.074417 84.0 229.085464 244.0 239.10495 184.0 241.082794 121.0 249.093521 347.0 251.103256 211.0 252.07608 92.0 256.089172 68.0 257.115662 58.0 262.093262 90.0 267.100586 110.0 269.114197 100.0 277.066498 138.0 281.118622 218.0 287.100525 86.0 291.082092 103.0 295.132202 309.0 301.451813 107.0 305.114197 159.0 310.100006 126.0 323.116669 65.0 323.125641 83.0 336.138885 88.0 337.127289 87.0 351.167328 95.0 370.014648 94.0 395.15274 114.0 400.025635 46.0 1204.712036 105.0 1229.296387 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265751 PEPMASS=300.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZ-1355 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1cc2c(cc1)Oc1c(cccc1OC)CN2 INCHI=InChI=1S/C17H17NO4/c1-3-21-17(19)11-7-8-14-13(9-11)18-10-12-5-4-6-15(20-2)16(12)22-14/h4-9,18H,3,10H2,1-2H3 INCHIAUX=ZKMRNPBEBOXDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265751 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265751 SCANS=1821 68.026924 105.629501 77.038483 704.385864 83.049484 105.0 91.0522 270.756378 94.065208 330.910461 106.06501 388.466644 107.049652 125.004395 115.053734 966.999146 122.060005 289.747589 128.047684 215.958282 128.06221 211.602295 129.070114 630.798096 130.064636 520.553101 139.053085 1168.435059 140.04863 291.399048 141.070618 370.984253 144.082001 111.310356 145.063492 70.372696 148.042145 114.162865 151.053894 2112.794922 152.050674 128.214218 153.071014 210.841522 154.065277 996.355591 156.042953 163.381485 156.080109 1730.07373 159.078308 121.837135 165.056549 513.266357 166.064621 3396.280029 167.048264 330.96402 167.072433 16649.664062 167.082413 192.214218 167.0905 137.057953 173.047028 343.439423 177.057404 375.986816 178.06543 993.013489 179.058456 117.475418 180.080948 646.971985 182.058929 402.492981 183.066711 1370.86377 183.081024 280.771729 193.04805 104.15847 194.059647 2012.539307 195.103149 108.104919 196.048874 192.901733 196.075577 19338.136719 196.093628 100.672073 197.05777 258.443817 199.074158 114.845917 200.069672 795.515442 200.106186 175.064529 208.075226 509.423584 210.054184 662.608459 210.067337 180.571548 210.090729 3086.695312 211.062439 4811.603516 211.075272 701.325073 212.052032 112.057945 212.070206 17664.771484 212.083481 67.22081 213.088776 122.207634 222.054016 800.675171 223.099197 225.334503 224.071091 566.389404 224.106247 511.974213 226.085495 10857.385742 227.118896 79.154083 228.064499 501.023285 229.106766 586.256775 236.06662 134.781387 238.050751 86.834938 238.081619 86.053558 239.057144 2257.53833 240.065689 23094.212891 240.085846 68.73661 240.95842 41.734417 241.111389 86.685249 241.310516 38.57814 241.820175 21.0 252.067017 101.057945 252.101532 308.312042 254.080933 5924.965332 255.05365 338.825287 256.059967 883.805908 256.070099 257.961578 256.096649 713.203369 268.096222 8080.266602 268.118469 69.115898 269.118408 81.636086 270.075806 2663.793457 282.112518 1024.317505 284.092224 1146.51001 300.127472 157.629501 END IONS BEGIN IONS TITLE=CCMSLIB00016265752 PEPMASS=422.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lcb-2853 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1 INCHI=InChI=1S/C21H24ClNO4S/c22-18-7-9-19(10-8-18)28(26,27)23-15-21(11-1-2-12-21)14-17-5-3-16(4-6-17)13-20(24)25/h3-10,23H,1-2,11-15H2,(H,24,25) INCHIAUX=IKPIVPXMOXMBHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265752 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265752 SCANS=1822 33.426613 11.0 56.487469 11.0 79.054405 82.0 81.070999 113.0 96.083031 49.0 105.069519 477.0 107.048027 108.0 113.156601 11.0 117.069283 474.0 117.082832 27.0 122.111679 12.0 125.058868 141.0 140.007751 124.0 143.085358 427.0 149.060165 623.0 157.098892 60.0 174.966232 114.0 185.133865 788.128601 185.148636 115.0 186.804291 17.0 189.479904 11.0 203.985931 76.0 278.689728 11.0 376.206482 80.0 500.280975 11.0 600.133301 11.0 635.799438 11.0 749.817383 11.0 793.034119 11.0 910.548584 11.0 1023.719116 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265753 PEPMASS=311.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1013098-90-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2cc(-c3c[nH]nc3)c(=O)n(C3CCCC3)c2nc(N)n1 INCHI=InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21) INCHIAUX=VMGMCPMGGFUNMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265753 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265753 SCANS=1823 65.036697 118.365623 69.007317 116.535576 77.037201 535.680664 79.027542 86.759499 90.036407 123.777023 92.049232 189.27887 93.04277 110.733353 101.036781 79.087418 102.027702 253.183838 103.049103 551.860657 104.043526 1411.494263 105.038628 1432.571411 106.021133 48.548054 107.053574 67.668533 115.022202 67.390526 116.043686 276.562317 117.03775 286.495667 118.057938 295.444397 118.066971 135.708923 119.053459 874.228943 121.03318 21.172703 128.043869 906.180542 129.040161 2000.474854 129.052094 62.363022 130.023621 93.510254 130.035492 519.793335 130.049133 85.440308 130.059341 211.379471 131.056473 828.619873 132.039444 1329.152222 132.050842 771.473511 142.051315 218.847549 143.058533 535.667908 145.073883 517.101196 146.070892 1075.483887 147.053848 451.388275 153.043732 116.334564 154.039108 157.405197 155.061172 235.775208 156.056656 1456.099487 157.040558 513.313049 157.050232 136.779953 158.074249 82.038948 159.067657 227.520599 160.043686 111.121262 161.084244 412.663361 170.06813 19.376694 170.074402 580.880188 171.059784 315.87738 171.070358 599.76709 172.052856 125.256584 172.091019 212.438797 173.075943 441.773102 173.086578 322.215942 174.058975 163.904953 174.070343 872.702515 181.054337 141.685959 182.039948 51.714195 183.072693 738.865845 184.055313 93.931328 186.09523 222.800079 187.06665 147.004074 187.102936 496.248688 188.085587 89.67321 188.098343 92.441422 189.082367 5622.799316 189.09816 20.502319 190.080688 228.216171 197.088608 182.483643 198.072037 628.656128 198.082443 128.816742 200.09877 437.227692 201.081955 320.819611 214.090775 116.745796 215.097794 1040.650024 215.108032 102.60495 216.092789 2713.614502 225.092834 1378.598633 226.076096 566.55719 242.997406 54.618839 243.102386 45420.34375 243.121094 400.005157 243.133972 25.786625 243.231125 20.494864 243.555695 16.742529 243.669144 13.983624 243.88002 12.225654 243.918579 66.451469 243.96167 15.358619 244.083618 122.051392 244.206802 11.653584 244.512665 41.806824 244.702316 21.939287 245.293808 21.380369 311.163574 447.846863 END IONS BEGIN IONS TITLE=CCMSLIB00016265754 PEPMASS=588.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-826141 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc[n+]([O-])c1 INCHI=InChI=1S/C25H19F10NO4/c1-13-12-36(38)9-8-15(13)10-18(16-4-7-19(39-21(26)27)20(11-16)40-22(28)29)14-2-5-17(6-3-14)23(37,24(30,31)32)25(33,34)35/h2-9,11-12,18,21-22,37H,10H2,1H3 INCHIAUX=QJLFNDIEDQOREP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265754 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265754 SCANS=1824 51.021324 418.990692 65.03698 77.890121 66.0327 388.602875 66.045013 76.346291 77.037781 4761.472168 78.032097 448.466797 79.053497 7487.869629 80.048828 246.517136 89.037102 72.121017 95.047508 144.046844 96.049728 51.447258 104.043053 134.019119 105.052155 273.414734 105.759346 53.23431 105.973907 123.860847 106.028763 123.804398 106.044044 98.751656 106.059181 178347.296875 106.071281 7213.02832 106.357574 531.803894 106.364044 533.816223 106.580872 52.955715 106.618111 61.367992 106.672005 57.50872 108.038231 112.289291 120.038132 53.561138 122.05307 324.674988 123.013374 79.182632 123.021606 54.749001 123.031914 121.772072 123.048157 65.739777 123.062065 197833.84375 123.075104 7260.875 123.383759 413.517059 123.39048 415.34436 123.96489 61.529968 124.047539 243.396439 124.05761 197.928085 151.053894 183.187393 152.062286 377.023254 157.071762 154.478241 169.068298 83.057129 179.053436 758.026062 180.061783 684.088501 180.084412 79.963219 181.067383 197.553101 182.072769 120.825142 188.049103 156.666397 197.065262 558.063782 208.082031 247.230225 227.055161 11247.758789 236.092194 65.638428 243.07338 122.038033 247.059891 1749.161133 247.076279 51.73774 248.085876 50.433064 255.048935 87.654091 256.079132 120.385544 257.041809 312.294464 263.075928 79.284767 276.085266 285.034332 277.048492 94.145096 285.117737 100.257393 318.051544 615.040527 319.055847 116.281288 325.044861 167.552872 325.054169 76.570267 335.113403 79.077461 345.059052 275.024963 346.042511 145.878555 346.051056 1249.643677 346.066864 128.039627 348.055267 62.146637 348.06488 576.187012 365.066589 205.360168 366.07135 52.164639 374.047272 139.648041 377.050385 100.07373 393.043793 76.469452 394.053009 1213.559937 395.062897 1426.610962 414.05957 97.485779 415.068298 4500.981934 424.123077 386.570648 425.130035 84.00264 436.12439 103.706406 442.131897 118.963997 443.064148 262.828278 444.06366 52.475296 451.132111 76.821442 452.116577 702.102478 453.120209 189.085739 461.054138 180.903931 462.055084 64.366714 465.061462 11502.743164 465.087341 335.919067 470.125244 761.838989 471.128143 107.966125 480.110931 72.319702 492.120972 92.362907 492.128845 74.658554 493.131897 110.387367 500.116272 797.962952 503.115204 125.197845 520.121948 11720.599609 520.147522 143.52153 540.117188 143.29924 568.12146 2121.086426 587.886414 61.457706 588.010864 61.811153 588.0849 119.349899 588.129883 78294.476562 588.157288 1317.680542 588.851135 119.443649 589.109192 732.385498 END IONS BEGIN IONS TITLE=CCMSLIB00016265755 PEPMASS=466.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sergliflozin etabonate [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3 INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265755 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265755 SCANS=1825 43.016098 275.715576 53.036499 185.233612 57.032375 380.899078 59.048195 99.514404 61.027199 559.65271 63.006603 1535.683472 69.031754 527.981445 73.028519 476.129303 81.033073 558.388306 85.028587 772.955872 91.039986 861.993164 93.067459 53.925827 99.004013 150.544617 99.039696 372.381561 103.034393 133.524857 107.042984 341.53186 108.037354 271.250366 109.021576 527.447388 115.03299 146.737885 121.059074 250.650436 123.077316 59.079052 127.034966 601.025879 175.063614 325.911896 235.083145 100.425186 END IONS BEGIN IONS TITLE=CCMSLIB00016265756 PEPMASS=338.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=suloctidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 INCHI=InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3 INCHIAUX=BFCDFTHTSVTWOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265756 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265756 SCANS=1826 38.013687 212.958557 39.021317 922.914185 41.036739 3053.864746 42.032047 212.907745 43.05262 4252.208984 44.047417 177.537415 45.748425 10.463904 55.052467 767.282043 56.047836 1498.898315 57.032307 114.041443 57.068417 4317.193848 58.063507 285.540039 69.068825 388.369019 70.064369 619.814148 71.084633 1593.538452 73.010658 53.370335 77.03717 223.219208 81.068588 102.113632 84.079826 510.369019 90.047699 231.700546 91.054115 2708.957764 98.092239 1084.782104 103.047256 206.494659 105.064056 4861.380371 106.059822 87.627037 110.012108 696.63623 112.10463 435.809814 115.047539 4706.917969 116.055069 12531.206055 116.657494 28.618977 117.049355 693.089355 117.227432 20.669792 118.072365 85.536095 123.02021 4461.466309 124.103554 10.927808 125.015785 141.606979 126.12365 186.846237 128.138428 104.957245 130.060501 1278.609619 130.066925 206.88768 130.15509 689.546387 131.081131 65.237953 132.076416 3042.05542 132.08522 205.465225 133.00531 96.072189 133.058685 73.090942 133.084305 13365.137695 134.014648 6966.882812 137.03862 776.934387 140.141037 532.013306 142.075729 283.625 144.07901 724.255493 146.095459 1046.757935 147.025665 962.175293 149.041565 26594.078125 149.055405 249.210617 150.036911 1092.868164 151.03714 312.387756 151.057068 935.132324 154.160049 1228.669434 158.111343 144.668472 160.114426 170.116257 163.061813 88.917122 164.054626 922.506653 164.066162 102.608292 165.06308 3249.204346 165.075134 205.196518 166.059616 191.655441 166.071487 11543.503906 167.02005 24.474592 175.138138 64.359642 177.065109 87.30883 178.073486 528.177795 179.08078 1624.396851 191.095215 185.17514 192.089584 1610.093262 193.109909 1590.248779 206.105042 664.941589 208.121017 17799.767578 220.120544 308.97995 220.13121 201.102951 222.13681 177.594971 234.132462 77.855614 245.217209 640.513123 248.148819 511.248657 262.165039 1137.942261 277.186401 653.014771 278.195374 9748.254883 278.213318 123.955734 305.219421 1426.240479 320.200378 53.772736 320.24411 37812.367188 320.263733 223.778 320.948303 19.27808 322.342529 25.319519 322.438416 28.288769 322.578156 21.536097 END IONS BEGIN IONS TITLE=CCMSLIB00016265757 PEPMASS=483.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SC-52012 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(CCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C25H30N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-3,7-8,10-13,19-20H,4-6,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35) INCHIAUX=VUUBSMRWDWDDPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265757 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265757 SCANS=1827 44.052757 112.0 59.509861 98.0 64.042015 92.0 70.027779 389.0 71.381439 78.0 82.065643 129.0 83.048882 88.0 88.039391 1126.0 88.048485 102.0 92.056007 123.0 106.065331 192.0 116.048874 330.0 118.067795 124.0 120.080399 1256.181763 120.097046 101.0 120.772697 58.0 121.062843 95.0 121.220154 79.0 130.063431 99.0 131.04686 14.0 134.044815 142.0 134.082993 218.0 141.069885 124.0 144.081696 139.0 148.100388 61.0 149.061447 72.0 158.09758 196.0 160.098419 95.0 166.08699 308.0 166.095505 65.0 178.794067 11.0 186.089249 92.0 197.110336 41.0 202.13269 305.0 203.117523 316.0 220.141235 162.0 221.090347 74.0 221.1297 192.0 235.106766 138.0 246.15889 143.0 246.165131 109.0 246.241928 11.0 255.114716 201.0 255.139069 98.0 255.992859 51.0 257.059448 101.0 257.127441 90.0 274.161011 182.0 301.123871 100.0 318.14566 600.268066 336.156464 539.272705 401.040405 11.0 483.213654 132.347229 483.23291 94.563217 484.245178 11.0 598.680847 11.0 722.97821 11.0 1051.582764 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265758 PEPMASS=538.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRL-32872 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3 INCHIAUX=ADAGRLDCCJAKFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265758 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265758 SCANS=1828 42.03326 20.806946 58.065102 1670.10022 64.028473 42.808285 75.043915 74.527748 76.031334 46.085903 77.038628 77.347389 79.054726 331.472595 91.053192 116.854393 92.025818 3447.695557 103.054245 326.770172 104.025337 1803.30188 104.032539 46.410606 104.038559 37.771797 105.033218 661.521484 105.040543 70.136597 105.069695 1537.735107 107.048531 117.908722 107.085548 102.412186 116.06057 15.968283 118.040916 260.180115 120.020424 5183.260254 120.035126 110.018745 120.057457 108.576782 121.028152 24.259848 121.063622 450.307312 131.050262 49.195881 133.064789 1157.413086 135.042587 659.289001 135.08963 69.911118 137.094193 71.359802 139.0392 103.485634 146.059998 21.527508 150.018509 48492.082031 150.034607 364.39389 150.067917 2710.115479 150.622437 23.684004 150.651398 25.503485 150.771637 40.682659 150.830811 20.107424 150.883026 20.32062 150.989883 11.793612 151.041168 11.660425 151.581177 13.599592 151.588959 22.119228 151.84169 20.366997 165.052811 52.357803 165.079041 202.646713 165.091049 12458.40918 165.1017 63.221649 165.108459 59.547619 165.115219 39.127899 166.077148 22.685156 166.085663 68.391838 166.107178 38.151939 179.055695 45.24966 193.109711 57.924946 208.133224 45.120022 221.092773 69.908966 236.163254 127.757393 236.176743 55.726406 296.131714 92.486168 297.136169 249.415619 302.089264 315.434845 307.069855 24.244038 311.103577 96.535561 315.084747 51.220623 315.097565 2119.512695 315.106628 12.120852 315.117096 22.765572 325.11673 56.640064 342.751434 29.588104 343.129272 40746.515625 343.15213 230.704041 343.312866 26.897041 343.681183 31.449406 344.153046 119.982681 344.452942 11.490341 344.657288 14.416939 344.692291 15.684439 344.709381 32.29269 344.830902 15.415798 345.130585 33.604 345.161896 12.839739 345.403381 11.679423 345.422394 25.479395 386.170685 115.615608 538.256714 1768.266968 END IONS BEGIN IONS TITLE=CCMSLIB00016265759 PEPMASS=287.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Salicylazobenzoic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1 INCHI=InChI=1S/C14H10N2O5/c17-12-6-5-10(7-11(12)14(20)21)16-15-9-3-1-8(2-4-9)13(18)19/h1-7,17H,(H,18,19)(H,20,21) INCHIAUX=JNVGBRQYZHTBTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265759 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265759 SCANS=1829 63.022327 75.633423 65.038277 699.113953 75.021828 98.676712 81.033783 69.937737 91.018669 166.796326 115.054138 93.58506 121.029503 323.502808 141.06813 65.557411 149.033051 96.112846 170.078232 45.993336 241.060867 149.807495 269.05304 265.264862 END IONS BEGIN IONS TITLE=CCMSLIB00016265760 PEPMASS=316.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=92206-54-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265760 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265760 SCANS=1830 39.023563 16.221298 39.024147 72.922043 41.038124 195.830475 43.017609 294.861816 43.055222 117.77597 44.049885 181.828812 44.978588 133.90152 50.015373 63.717056 53.036736 60.376934 55.017799 597.346985 55.022213 61.494453 56.257576 30.302645 65.038574 172.114273 67.054077 1408.294678 69.032043 120.513542 72.080765 4470.041992 72.08741 79.413643 77.038612 1776.870117 79.053886 1364.794556 79.060661 20.995312 84.819054 45.983704 85.009262 43.69363 90.469513 43.133038 91.054008 15412.818359 91.065437 123.194496 93.069229 252.708664 95.049667 122.026932 103.053841 500.060608 105.052902 43.645458 105.069359 324.263336 107.026024 40.552666 107.048958 16753.177734 107.06002 147.2836 108.057663 32.544102 110.096359 27.052307 111.026146 8659.204102 111.041946 115.382927 113.020943 37.550056 115.054405 116.810684 116.061569 41.910225 117.069412 1490.444946 119.048813 507.025909 119.060562 10.817256 119.085419 9904.948242 119.111076 30.589502 126.038025 41.566067 127.054337 433.484711 128.061615 1122.227905 129.069794 1771.470459 131.049011 1196.255249 131.056976 123.527298 132.047989 75.841347 132.056839 7554.171387 132.065781 62.87664 132.893524 14.04492 145.064651 644.974182 147.054367 13.555103 147.06897 70.013756 147.080383 37072.085938 147.087082 55.89167 147.093567 192.724457 147.102478 39.280769 147.179794 13.51827 147.720383 27.382027 148.104752 15.438592 148.181412 20.402332 148.209808 21.297686 148.31662 43.697708 148.520248 17.558149 149.3004 16.992046 155.059372 201.517761 157.077347 36.604164 159.077118 26.523615 168.084793 92.798393 169.091064 10.945721 170.100266 1136.716431 193.160263 12.255122 218.153641 988.088196 316.173035 1467.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016265761 PEPMASS=465.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Asulacrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cccc2c(Nc3c(OC)cc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc12 INCHI=InChI=1S/C24H24N4O4S/c1-14-7-5-8-16-21(14)27-23-17(9-6-10-18(23)24(29)25-2)22(16)26-19-12-11-15(13-20(19)32-3)28-33(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27) INCHIAUX=TWHSQQYCDVSBRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265761 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265761 SCANS=1831 123.067535 75.830269 156.080948 21.532867 158.073868 106.963058 184.074341 40.865566 185.084137 136.058807 191.075714 75.656395 192.079605 183.564682 219.069199 197.388153 219.950699 10.408988 250.109985 525.589722 267.09317 97.976906 269.106781 40.316006 284.093445 30.571352 296.119049 173.528442 299.11734 48.208202 311.107666 64.832321 311.119598 40.818871 312.102081 23.368771 312.112549 39.444901 313.121216 37.192154 323.104614 59.828995 324.114166 30.195915 325.0961 18.801756 326.126678 685.814453 326.134064 124.286201 326.147888 47.596184 327.106079 22.699203 327.136932 9743.317383 327.150604 18.994463 327.157196 19.719603 328.045288 12.286568 329.14978 63.010952 339.11441 302.054474 340.107544 1015.685303 340.127441 32.878185 340.140472 87.039459 341.117218 47.516975 353.129028 83.54631 353.141724 219.592957 354.12442 1073.611084 355.131836 3658.199463 355.154846 72.846298 368.160065 95.986229 368.165497 788.758667 371.151672 470.608917 385.165771 128.441696 385.751953 19.329861 386.173981 16013.180664 386.198822 88.181 387.822845 14.928546 388.149414 12.221191 402.093384 60.709866 406.118103 22.83914 406.127228 71.999176 434.097839 140.988953 434.117401 15238.09082 434.141388 248.250137 435.826141 16.198967 435.887878 23.712524 436.017181 10.239277 436.110413 169.876343 436.210724 18.765364 447.146515 911.59314 447.178192 58.230034 465.13916 26.422695 465.159424 6310.883789 465.187195 38.778835 465.200806 31.719769 466.201019 70.878357 467.156158 313.192108 699.521057 21.85873 END IONS BEGIN IONS TITLE=CCMSLIB00016265762 PEPMASS=540.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Palonidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1c(F)ccc([N+](=O)[O-])c1 INCHI=InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,26,31H,15-17H2,1-6H3 INCHIAUX=MUNSLZPCNUVWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265762 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265762 SCANS=1832 42.033001 108.323456 44.049278 297.436676 57.311188 30.157465 67.01741 2249.574707 67.396309 21.970301 69.069939 85.467041 86.096817 195.202774 91.044502 88.825539 91.053841 19761.544922 91.059258 119.278252 91.063278 160.553375 91.337105 17.129183 91.741951 17.061142 98.09568 1064.686157 100.111671 545.141296 108.043716 53.859287 116.104942 208.798996 116.107841 111.384834 116.80999 14.443553 120.080238 132.816147 122.096634 192.602448 134.059875 27.171217 134.096283 1885.982178 154.065369 53.730526 154.069809 143.902817 165.077545 151.781128 180.080765 39.500858 189.058273 22.584269 189.091507 46.35601 190.159103 1864.894165 194.02597 35.313725 208.169357 12795.754883 208.188995 40.067196 208.941559 17.87528 214.064789 62.183647 216.081451 42.096779 229.092712 139.974304 235.050751 56.392048 267.077393 54.655464 273.068665 142.371857 275.079773 34.060738 275.096497 24.040455 285.08136 97.115463 287.093964 798.567749 288.102753 20.706371 301.058899 79.92173 319.069275 81.280632 319.077332 44.382454 333.001007 41.288021 333.072693 58.434643 333.088562 31880.320312 333.103241 34.981186 333.110931 222.944931 333.92807 13.600066 334.128357 26.062138 334.220245 16.319818 335.105896 76.717728 335.446228 15.899673 335.624817 11.541838 419.161011 357.39682 421.186066 30.163918 540.25293 95.739082 END IONS BEGIN IONS TITLE=CCMSLIB00016265763 PEPMASS=471.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sergliflozin etabonate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3 INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265763 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265763 SCANS=1833 123.07991 40.322128 126.029213 28.474047 185.042114 33.311157 186.030258 42.176708 237.091278 39.504929 257.063354 488.2854 350.095215 118.409271 350.10202 28.955606 399.137421 66.442421 399.141418 127.602165 443.128052 113.46698 471.163544 4065.557861 473.178619 52.792503 473.655212 18.066387 END IONS BEGIN IONS TITLE=CCMSLIB00016265764 PEPMASS=303.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKN-028 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ncc(-c2ccncc2)nc1Nc1ccc2[nH]ccc2c1 INCHI=InChI=1S/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23) INCHIAUX=JLRIJKVMMZEKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265764 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265764 SCANS=1834 65.038673 108.53904 79.042274 439.628418 80.05954 66.102142 90.044823 44.981327 92.050163 108.512558 104.050102 535.105896 105.045181 818.187805 107.060524 1109.046631 117.044785 1238.585938 117.05764 87.768059 119.059639 965.58905 130.054993 340.839752 131.059708 575.973267 132.057724 148.318497 134.071045 1042.351196 144.056107 375.354553 146.071671 237.157608 156.056641 67.942383 159.065201 992.740662 161.082291 950.285461 171.065826 1000.671997 186.07785 204.60321 195.095978 52.387188 276.124329 1330.740112 286.11142 105.984604 303.136047 8365.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016265765 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pinafide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1 INCHI=InChI=1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2 INCHIAUX=GBOQUHPYCRYKGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265765 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265765 SCANS=1835 55.054577 33.38076 56.049843 79.761208 98.096245 155.182831 126.047142 119.571472 127.054085 84.115616 139.041321 30.846136 141.033707 96.894714 151.041412 910.869751 151.050323 15.689704 153.034943 68.284492 154.041229 274.830994 165.05838 18.312334 167.037216 86.312706 167.072281 29.815228 169.027298 481.509125 169.055328 42.806896 179.030991 20.530495 179.036545 3227.125977 179.045044 135.021164 196.048035 75.291901 197.045059 21.150822 200.0327 49.223442 211.056183 78.706856 211.064484 433.32428 222.054855 29.143181 223.050507 25.332163 223.062546 5735.495117 223.080658 42.341331 225.029709 2727.318359 225.048553 55.196903 226.024918 11.878598 239.055969 33.852531 251.044205 14.117396 268.486908 16.551804 268.945923 15.900354 269.04071 63.825001 269.055664 31520.595703 269.073853 143.366577 270.075684 21.769947 270.084137 79.341652 270.419556 13.411633 270.570831 20.327557 340.129608 595.825989 341.124451 23.151218 END IONS BEGIN IONS TITLE=CCMSLIB00016265766 PEPMASS=345.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clorotepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2Cc3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3 INCHIAUX=XRYLGRGAWQSVQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265766 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265766 SCANS=1836 56.049805 32.917934 58.064617 123.811028 99.092216 215.01152 101.107025 1164.144165 134.018692 36.355297 165.069656 1946.311401 177.065643 52.871468 178.078415 427.152985 199.030258 38.563381 208.034576 152.330109 209.042801 793.792786 210.049637 12931.108398 210.066788 93.383636 210.074417 71.58165 211.028885 42.317516 211.147095 11.713681 212.038925 3539.840332 214.035477 204.576248 244.978928 84.957924 245.001175 102.375893 245.018433 31120.416016 245.038559 230.153183 245.479309 17.657875 245.997818 21.371597 246.009735 53.72757 246.601547 12.822161 246.976624 11.281992 247.015869 2967.478271 247.10611 11.658986 END IONS BEGIN IONS TITLE=CCMSLIB00016265767 PEPMASS=493.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-Acetylmuramyl-L-alanyl-L-isoglutamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N INCHI=InChI=1S/C19H32N4O11/c1-7(17(30)22-10(16(21)29)4-5-12(26)27)23(9(3)25)18-13(20)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,30)(H,26,27)(H,31,32) INCHIAUX=JLUXOCLCUOPGIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265767 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265767 SCANS=1837 43.018471 91.245056 84.044441 3330.88208 96.044296 1386.095947 97.028198 84.962883 102.055359 3187.825439 116.070145 1411.94104 126.054985 2026.449829 129.065399 1047.222412 138.054962 4414.152832 144.065567 1911.224487 168.067368 238.519257 273.108276 216.799454 301.138245 657.407776 END IONS BEGIN IONS TITLE=CCMSLIB00016265768 PEPMASS=452.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LX7101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265768 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265768 SCANS=1838 55.055477 84.081032 65.037407 36.079121 67.055305 167.39212 68.049515 155.87056 69.068733 78.081154 69.075363 27.410212 72.044464 3707.719482 76.734909 20.248739 79.054703 362.501251 80.048225 61.579948 81.057014 136.516922 83.180313 32.091877 84.080589 311.273346 93.058624 39.244419 94.065773 232.182327 95.049706 73.643066 96.080681 4099.074219 96.087944 50.621979 106.064575 177.940872 107.060074 130.007034 112.076675 169.632721 124.074814 62.095875 132.054489 218.067703 132.060776 91.751022 134.069977 49.609615 147.065552 84.289612 147.076004 28.715134 148.072952 315.565582 148.087891 82.806435 149.082672 1040.500488 161.082001 4442.320312 161.092194 97.506363 162.075424 65.200256 162.091125 45.612812 163.098007 90.843307 175.100723 48.52795 181.097153 1701.354736 186.102646 40.751503 187.097504 89.260452 211.097321 87.147476 213.114151 1049.461426 215.089462 13.270305 215.129547 1709.800415 225.114365 160.193558 227.128937 1326.741821 229.148697 161.395355 242.139542 36.892929 243.124222 6344.917969 243.141006 173.74675 244.155273 3136.571777 244.459381 11.307 244.515854 26.175423 254.139084 587.876587 270.134918 54.407757 272.151001 5332.509766 272.16272 27.943188 272.171692 20.815266 272.330322 19.513741 275.140503 30.534786 315.195953 35.704887 423.214294 589.354065 435.212677 417.342834 435.222931 130.199402 450.226837 38.931923 452.242462 1256.660645 END IONS BEGIN IONS TITLE=CCMSLIB00016265769 PEPMASS=426.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-183792 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2c1ccc(CN1CCOCC1)c2 INCHI=InChI=1S/C23H24ClN3O3/c1-26-15-20(23(29)25-13-16-2-5-18(24)6-3-16)22(28)19-12-17(4-7-21(19)26)14-27-8-10-30-11-9-27/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29) INCHIAUX=SXLQSQMKOYVAAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265769 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265769 SCANS=1839 63.024124 76.638489 89.038681 337.531403 91.053398 133.172119 98.060631 54.712601 98.999771 121.879326 100.076935 32.16222 100.998047 61.67448 103.054459 93.693199 115.054314 142.87767 116.063301 71.249702 117.059517 68.232689 118.065025 141.599243 119.049911 40.12265 119.072662 318.839691 125.015282 17785.017578 125.025047 82.449875 125.028656 85.445351 125.989464 25.827761 126.062828 18.148237 127.012154 1998.041992 127.024048 47.800591 131.049164 290.779633 140.023132 43.247005 142.064758 121.222801 143.073059 3963.488281 143.084915 66.232872 146.058929 461.345184 156.079758 257.684753 158.060272 107.979485 159.044708 44.209568 171.0681 408.655914 172.075424 1989.436768 186.055099 623.34137 197.072113 386.204712 199.062775 1403.668091 199.072403 80.924065 200.070404 8492.081055 200.08876 88.467125 200.133057 29.450563 214.090134 16.765123 215.081207 1139.803589 217.073288 44.229633 218.081528 406.994537 219.079025 11.315368 257.130768 76.449417 282.124512 53.952526 283.105438 66.562363 285.094269 56.093781 285.123657 31694.384766 285.143372 358.259796 285.479492 49.451908 285.612183 23.596827 286.031708 11.419672 286.22644 28.676331 286.236298 14.181386 286.516968 13.80689 286.526001 12.984039 296.084625 733.555603 298.080811 156.649765 298.101044 30.009142 300.129761 23.017565 303.134491 1002.405884 303.142975 28.598669 304.13559 23.257662 339.090027 1083.154541 341.084381 109.352509 426.158722 93.925537 END IONS BEGIN IONS TITLE=CCMSLIB00016265770 PEPMASS=366.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1852469 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1 INCHI=InChI=1S/C21H23N3OS/c1-3-23(4-2)12-13-25-17-9-7-8-16(14-17)18-15-24-19-10-5-6-11-20(19)26-21(24)22-18/h5-11,14-15H,3-4,12-13H2,1-2H3 INCHIAUX=MXUKTKBOQPYUCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265770 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265770 SCANS=1840 42.033592 105.148849 44.049725 1791.9729 56.049213 63.011608 58.065456 1358.700806 70.064812 144.280518 72.080795 4526.433105 72.087097 56.1381 74.097176 70.118385 79.052963 33.337212 100.11187 11062.733398 100.121399 213.6698 100.708527 23.504318 101.109001 40.459171 101.251671 10.568338 107.049232 39.754566 115.055313 43.95726 130.065796 29.066683 136.022858 35.513733 249.048096 72.982681 251.061081 43.195633 267.056946 224.547836 293.07077 308.401978 293.076599 266.064117 295.092621 116.995888 366.163391 1040.801758 367.197418 22.612885 END IONS BEGIN IONS TITLE=CCMSLIB00016265771 PEPMASS=316.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD4635 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1 INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22) INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265771 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265771 SCANS=1841 43.029449 2821.55542 65.03759 79.928993 70.064941 13.453994 91.054764 27.475578 95.028984 502.675293 95.031189 47.384758 102.033401 59.18391 109.044708 26.682472 117.045288 60.858135 122.040237 7758.736816 123.035362 171.19136 123.049057 22.23811 126.00853 77.439735 132.068161 67.756569 135.048553 89.055046 147.036331 166.932007 153.021164 220.251526 157.047012 42.939892 167.038223 62.875454 170.054352 187.711243 183.060974 429.365448 184.057541 58.501728 185.063187 204.147888 190.066254 59.42403 192.034454 172.476868 194.027069 18.461241 198.067307 151.148056 209.059967 79.761742 210.069077 174.877991 211.085037 83.663582 224.077362 70.177582 225.082382 121.950226 226.090195 231.305099 234.044434 53.953629 246.048447 1156.548584 261.056335 118.395035 275.061951 161.70311 316.076508 7178.200684 316.098877 80.733444 317.088623 39.469936 END IONS BEGIN IONS TITLE=CCMSLIB00016265772 PEPMASS=632.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162957 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F INCHI=InChI=1S/C22H21F4N9O3S3/c23-14-13(15(24)17(26)19(16(14)25)32-34-27)9-7-35-21(30-9)40-22(33-35)41(38)6-5-28-12(36)4-2-1-3-11-18-10(8-39-11)29-20(37)31-18/h7,10-11,18H,1-6,8H2,(H,28,36)(H2,29,31,37) INCHIAUX=GUJNFFQBAOULFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265772 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265772 SCANS=1842 44.049473 220.538437 54.034374 45.509979 55.047218 13.113355 61.039001 35.542564 70.0298 31.506353 77.005165 71.163414 79.053841 136.223907 80.048996 35.990181 81.069595 21.27667 82.02861 80.581017 85.010696 166.239441 86.059975 88.357201 87.026772 44.165512 91.054497 96.827545 95.049736 59.977482 97.011017 269.750702 97.039864 185.461792 99.027603 18.422958 100.021675 73.722694 105.069695 531.130249 108.08287 86.500465 110.019806 52.08247 112.076675 46.813995 115.053513 51.691486 120.081741 56.062649 121.064041 175.390167 123.026115 386.168701 124.076088 29.294834 125.020355 40.50119 125.04258 182.181564 125.083588 37.797562 126.03685 20.003925 131.08699 32.36628 133.064255 175.954636 133.088043 64.104492 139.058289 288.260498 149.041183 96.269951 150.092102 40.999393 164.016159 42.955017 164.054993 43.591587 166.069687 83.018425 167.052368 238.823685 174.091599 42.106548 176.105743 153.558594 182.06424 90.861687 192.046844 20.998022 195.112946 51.049671 209.074341 65.177094 210.060501 60.015423 210.095612 157.081528 226.098038 40.238537 227.08345 434.722778 227.088776 79.336754 228.097153 27.85918 229.079361 31.215319 237.078552 12.716293 244.063126 32.480415 253.100845 140.117188 270.127502 464.681824 300.079926 28.917944 300.086487 55.485054 311.982086 209.982971 314.952301 79.551582 314.96225 582.222412 316.976379 37.739521 331.979919 29.312582 331.987793 74.80616 334.966034 126.815315 338.983093 30.527622 354.986115 70.62207 355.024506 50.547237 362.978241 62.173729 369.972382 20.574034 487.037231 15.464761 521.035339 24.168945 541.031921 38.791954 END IONS BEGIN IONS TITLE=CCMSLIB00016265774 PEPMASS=468.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glisentide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1 INCHI=InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27) INCHIAUX=NSJYMFYVNWVGON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265774 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265774 SCANS=1844 318.417572 32.581326 357.088379 1513.299438 383.0672 569.340271 END IONS BEGIN IONS TITLE=CCMSLIB00016265775 PEPMASS=294.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxaprozin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21) INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265775 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265775 SCANS=1845 43.018089 53.626606 45.033863 248.214096 51.023773 53.559948 52.026325 50.166039 55.018112 787.466736 73.0289 891.014893 73.036278 37.912109 77.038612 3718.347168 77.045631 41.071926 89.03949 69.506157 91.054131 864.641357 95.049118 250.762009 101.022545 245.58316 102.046585 493.772308 102.949982 21.778004 102.970001 46.314327 102.977081 16.131802 102.997009 44.612797 103.032867 33.316631 103.042847 21.330065 103.054352 52243.828125 103.06662 454.305511 103.208435 11.832922 103.348038 73.360931 103.354424 45.744976 103.587509 20.732105 103.636757 30.514759 103.696365 15.947346 103.818367 10.014819 103.825584 11.214952 103.876144 17.616425 103.91584 17.212212 103.953522 20.919695 103.995697 23.750515 104.029335 19.907358 104.049789 1298.71814 104.063835 12.15478 104.191559 21.124483 104.216331 13.930227 104.245415 12.564015 104.343132 12.516268 105.033348 520.893188 105.044113 112.031288 115.054466 1693.9198 116.049568 212.437912 116.063179 51.228504 117.069946 2437.977783 117.647438 20.717402 128.049393 284.556396 142.06041 33.452946 151.054031 45.250149 152.062347 234.747879 153.065262 79.506546 153.901764 14.712646 165.069366 169.547653 166.076828 84.866791 167.085403 285.990723 176.061996 49.905098 177.070984 101.565147 178.078308 123.533699 179.084076 28.502407 193.088867 138.239639 194.073425 55.809113 194.096146 78.35537 195.080933 176.072937 204.080704 36.595219 206.09613 2700.967285 206.108398 37.997791 234.090851 3243.44873 235.082962 20.715258 248.108322 105.556923 276.101807 3226.22876 276.11142 31.864784 278.104401 50.552101 294.111725 357.11911 END IONS BEGIN IONS TITLE=CCMSLIB00016265776 PEPMASS=503.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mometasone furoate [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3 INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265776 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265776 SCANS=1846 65.489098 11.0 159.00238 68.0 263.146942 98.0 278.165588 108.0 280.057434 77.0 295.072235 110.0 295.282715 58.0 402.482697 12.0 462.151978 219.0 503.348846 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265777 PEPMASS=521.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mometasone furoate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3 INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265777 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265777 SCANS=1847 39.022972 160.763428 43.018444 315.926392 48.984203 372.041595 50.981354 180.685043 55.055405 214.282074 57.033768 265.295929 67.05397 203.566193 69.032921 213.16188 69.070137 276.815735 76.978951 1504.970337 77.038383 295.754913 78.97496 194.718872 79.054359 556.375793 81.069656 360.915314 83.0858 118.201172 91.053902 1481.333008 93.010651 1390.107178 93.069542 1348.698975 95.012749 12569.479492 95.049408 282.453094 95.085258 741.772888 105.069824 1415.607666 107.04953 351.039795 107.085503 2061.315186 109.100929 418.220886 113.015694 105.715012 113.023941 643.126648 115.053619 373.259979 117.069878 1029.409058 119.02533 226.866486 119.085548 1082.03064 121.064476 5816.324707 121.074188 268.358368 121.101753 528.078674 128.06076 282.928619 131.085144 508.447144 133.041321 203.842865 133.064774 280.110504 133.100189 347.85437 135.080338 4780.033691 137.096985 115.523369 141.071823 131.484985 142.077454 261.512115 143.084518 696.030945 144.092224 152.42981 145.065002 522.551941 145.101089 403.638733 147.079819 4085.772217 147.116867 113.579117 149.095856 308.363708 153.044113 136.847214 155.063766 174.747635 155.08429 402.150818 157.040573 150.19783 157.101273 569.136475 158.071899 335.121887 159.07988 1247.914185 159.118393 115.612 161.058746 173.344482 161.095993 723.052368 163.074158 160.007065 167.025742 109.450546 167.061386 158.434921 167.085449 262.269501 169.042969 122.648163 169.064407 333.493011 169.076263 124.820847 171.057678 713.599548 171.080536 2792.302734 171.089371 210.760193 171.11824 207.800369 173.05658 143.377304 173.09549 1440.323364 175.111954 116.992973 179.064407 141.314697 181.041916 115.438614 183.058441 323.872406 183.078384 286.974182 185.058243 163.806427 185.094574 1341.897705 187.074631 760.653809 187.111832 385.659515 191.059189 204.055359 193.077271 172.727921 195.057434 268.820801 195.117661 330.763458 196.086212 133.5811 197.0952 288.659851 199.112045 284.448059 205.078217 149.796387 207.058487 534.694641 207.080933 159.338837 209.093384 179.906052 210.101883 372.100433 211.112564 543.014954 217.097946 153.519775 221.095978 668.727722 223.112106 1097.943604 226.131516 122.762634 229.076202 152.167786 231.11618 142.671783 233.095795 138.470932 234.104218 313.231995 235.146301 193.853455 237.126358 579.710693 241.086975 106.141647 245.073196 183.753372 245.131348 236.694855 248.119263 604.444763 249.162369 178.922455 259.110535 367.172089 261.065918 147.852646 261.127228 452.441284 261.163361 211.616928 263.142883 4848.400391 272.119019 159.512741 273.12738 388.683014 275.143127 401.247437 277.158325 1861.447754 278.130371 143.263336 278.165924 4446.743652 281.156097 172.423004 288.149475 1027.912476 291.136658 187.632721 291.174988 870.062317 295.172058 164.854004 299.082947 148.592468 299.124573 205.120514 301.159973 1729.460083 306.161682 1120.653198 308.098877 102.1689 313.100922 129.422806 313.135071 173.452652 314.143097 543.316162 319.169037 704.583801 327.114288 121.05999 327.152252 620.129028 337.135651 1055.550903 355.145447 2099.590088 373.182739 229.1035 391.120941 178.103302 END IONS BEGIN IONS TITLE=CCMSLIB00016265778 PEPMASS=467.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=127063-08-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1 INCHI=InChI=1S/C27H34N2O5/c1-5-8-22(20-13-9-18(4)10-14-20)28-26(33)29-24(32)27(6-2,7-3)25(29)34-21-15-11-19(12-16-21)17-23(30)31/h9-16,22,25H,5-8,17H2,1-4H3,(H,28,33)(H,30,31) INCHIAUX=KGAREWFAONZBOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265778 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265778 SCANS=1848 42.034073 83.025017 56.048824 212.59259 71.084694 39.800392 79.053535 173.427963 81.069489 185.601944 87.017036 70.665337 98.096146 1420.656494 103.053459 443.348206 105.069885 29391.103516 105.080704 182.000504 105.084801 47.667015 106.379433 16.866344 107.047722 640.28595 109.0672 60.498341 119.086365 132.925903 124.074356 63.34103 147.11644 743.545044 189.127014 688.641174 235.132446 72.984344 END IONS BEGIN IONS TITLE=CCMSLIB00016265779 PEPMASS=563.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flumatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cn1 INCHI=InChI=1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38) INCHIAUX=BJCJYEYYYGBROF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265779 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265779 SCANS=1849 20.321386 10.581394 56.049278 119.000069 58.065155 1458.744141 70.065887 132.604935 70.074318 40.651085 98.084885 168.25589 99.092194 173.953384 285.121735 213.325577 463.14978 548.586548 563.206604 76.441948 563.249084 2140.025879 END IONS BEGIN IONS TITLE=CCMSLIB00016265780 PEPMASS=367.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bepridil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3 INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265780 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265780 SCANS=1850 35.515865 27.185635 41.038464 126.990234 42.033928 639.034607 42.039062 58.868263 53.037983 59.325432 55.053909 1049.975342 55.318363 17.136757 56.049076 723.318481 57.033096 114.846626 57.069923 1069.121704 65.038795 89.274689 67.053528 75.842232 68.048813 46.600712 70.064476 266.207336 82.06559 30.747286 83.954559 23.973755 83.984642 52.815758 83.992554 43.755493 84.033585 32.454853 84.043198 68.040901 84.049919 20.154894 84.057312 12.181982 84.062737 34.256088 84.080627 64579.121094 84.091866 732.819824 84.346336 120.800812 84.352112 103.406586 84.365051 15.038516 84.486664 15.063794 84.635536 26.391994 84.663521 21.543434 84.718872 16.566889 84.738609 15.740726 84.860008 37.035404 84.881828 21.724171 84.99617 16.770243 85.001938 14.083582 85.070007 52.089046 85.077271 200.20816 85.112534 26.800119 85.154068 24.284464 85.446121 29.91794 91.027328 34.49086 91.053833 11504.56543 91.062561 136.429886 91.06926 109.357063 92.006691 13.416194 92.064232 19.085455 97.084526 29.951141 98.096092 688.264404 106.062584 83.422997 110.095863 2143.393555 110.107101 31.89257 112.111969 354.718933 114.091095 1032.245605 114.103523 46.401318 117.068558 70.985565 118.065216 277.111603 120.080643 254.549973 128.06131 42.834999 128.104187 84.353638 130.062668 65.626213 170.153503 1048.110596 184.169937 5524.09668 184.18251 42.523769 196.112488 2128.138916 196.124908 35.702229 222.128448 192.601044 367.274323 49.349125 END IONS BEGIN IONS TITLE=CCMSLIB00016265781 PEPMASS=314.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Triclocarban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19) INCHIAUX=ICUTUKXCWQYESQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265781 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265781 SCANS=1851 92.04908 564.602051 93.056839 8536.650391 93.067368 84.262764 98.999199 277.002075 110.999359 273.65918 126.009621 2051.175781 127.018188 11677.545898 127.032852 49.677044 129.015656 289.00177 132.959641 213.835205 159.970764 928.07428 161.987167 1692.884399 314.982269 99.140305 END IONS BEGIN IONS TITLE=CCMSLIB00016265782 PEPMASS=360.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SGX-523 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265782 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265782 SCANS=1852 42.033901 579.83728 44.980213 87.418716 51.023014 62.668877 52.020802 154.282944 64.018631 86.526947 67.029007 231.066666 68.978439 678.113586 69.044075 178.389725 69.974007 394.712738 75.022743 94.608871 78.034149 260.633514 79.028847 497.733704 81.044357 49.702934 89.03743 354.362061 95.989769 2330.226074 96.00174 20.045242 96.054665 172.622864 102.034058 393.082428 103.028275 85.420265 104.035767 281.131042 104.049484 98.957703 106.040611 305.214294 106.050194 310.182159 108.055122 890.393372 116.048935 5402.094238 116.059372 81.926529 117.044655 467.772766 119.047386 408.405365 119.060226 3400.718018 125.015076 107.823944 128.04895 270.944153 129.045074 95.878609 129.057465 853.248779 129.06926 35.088585 130.039948 643.763367 130.053238 33.573971 132.041489 671.64325 132.055984 1196.552856 133.010284 636.143738 134.004974 15.112183 134.059662 356.085815 134.071167 86.683296 137.015808 124.882133 143.061523 284.261444 144.040512 108.058029 144.055267 1505.979492 145.050385 232.055283 147.070023 291.554047 154.064682 141.506256 157.050369 59.3736 159.05246 33.037056 159.065811 5830.477051 160.020981 15955.306641 160.035828 28.885094 160.818665 26.706181 161.013535 44.412964 161.06337 12.653873 162.007584 33.861771 162.014679 123.84948 162.037018 118.128456 168.06427 42.787338 172.021698 47.230934 172.062607 62.842888 172.070251 128.180283 172.075302 30.754015 173.064331 105.659302 185.01532 274.487671 185.057404 128.383545 187.03299 217.930618 192.068924 136.306564 198.039444 331.660645 199.072998 217.435974 200.03006 193.031296 200.080933 1933.57605 202.043533 659.371277 211.033859 65.821236 225.051147 84.382111 231.044662 882.914429 253.053604 368.335785 263.037964 1039.976562 265.054138 277.315308 286.111328 84.792297 292.065399 372.708069 294.06073 109.033539 318.077026 335.103333 328.127258 81.794624 329.055939 100.342979 330.082397 62.085579 331.083282 42.720684 343.075378 131.671463 360.101929 12949.394531 360.126495 45.806854 360.136719 12.045272 362.159454 25.296463 END IONS BEGIN IONS TITLE=CCMSLIB00016265783 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=griseofulvin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1=CC(=O)CC(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3 INCHIAUX=DDUHZTYCFQRHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265783 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265783 SCANS=1853 37.00745 67.263428 39.023491 244.35968 41.038612 313.186188 54.684528 20.446083 69.03331 4551.511719 69.038368 70.543823 77.037689 437.694336 79.05423 127.678032 81.033051 29.888786 94.041191 210.667572 94.049477 43.050137 98.998367 52.939091 100.993324 18.580179 107.048088 352.249756 109.065117 128.939804 114.992592 53.950207 122.035782 981.130005 123.080803 75.402344 125.984093 55.429668 128.974121 129.51239 129.009995 54.221409 141.980225 68.371948 150.031998 658.777405 156.967529 151.897873 165.054337 2888.633301 169.975723 136.510727 171.99176 202.49118 199.98703 185.490524 201.981277 29.139372 215.010834 2038.173584 226.04158 22.022499 227.045898 39.588284 257.056763 60.677753 265.061951 120.86763 270.029755 161.873825 283.038116 124.381638 285.052246 875.031494 285.068939 69.318718 293.059113 26.828562 306.028412 50.615814 311.064819 72.800873 321.051086 47.939262 END IONS BEGIN IONS TITLE=CCMSLIB00016265784 PEPMASS=426.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emd-53998 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C(=O)N2CCCc3c2ccc(C2=NNC(=O)SC2C)c3)cc1 INCHI=InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27) INCHIAUX=IZLRMTJLQCLMKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265784 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265784 SCANS=1854 43.017818 36.121151 53.038219 64.045166 66.045769 234.970779 69.033401 41.94849 69.046112 45.898323 77.038254 928.699097 77.045227 49.547741 79.053757 664.064148 81.06852 39.436623 81.074196 53.703915 91.053001 41.571381 92.024895 142.100815 94.041382 392.865845 105.03241 81.463608 107.050484 121.857193 109.064735 374.422729 121.029037 48.218609 122.036217 579.577759 122.045242 24.116552 131.07486 40.773335 137.058594 1174.606445 137.069687 72.086182 142.051514 16.339933 142.066208 58.255077 150.030518 27.039574 151.037384 16.078484 153.070587 38.293491 155.071106 53.323673 157.040543 61.585018 160.076202 19.599333 165.054413 8538.637695 165.065643 107.597687 165.071854 53.54023 165.956802 14.988535 171.103928 177.872406 183.066406 40.524769 184.078644 23.095274 185.071854 69.706451 185.109665 14.321599 186.092026 28.649509 196.075424 53.32674 198.091141 174.594345 199.089981 55.00985 200.081573 258.070251 200.111832 15.699263 200.118668 363.480103 211.088593 21.997084 212.090179 20.216272 213.089676 78.112534 228.111588 109.499031 260.048492 367.148651 260.056976 46.920078 260.078339 16.715475 260.085602 128.357452 288.076477 71.925308 288.080933 130.662643 324.15863 548.157043 336.161957 96.505547 349.154968 352.126556 349.17926 16.159342 350.151398 45.955139 350.168274 24.980228 366.17334 51.879971 366.181824 364.099487 367.190277 98.197533 426.148621 246.280472 END IONS BEGIN IONS TITLE=CCMSLIB00016265785 PEPMASS=400.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-561388 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12 INCHI=InChI=1S/C21H29N5O3/c1-14-13-17(29-6)7-8-18(14)19-15(2)24-26-20(19)22-16(3)23-21(26)25(9-11-27-4)10-12-28-5/h7-8,13H,9-12H2,1-6H3 INCHIAUX=DKAPUZDMFUBEBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265785 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265785 SCANS=1855 42.03355 958.531372 43.029842 338.240509 55.028667 884.632446 56.049702 287.794556 57.044624 390.434906 59.049145 17527.8125 68.048569 964.168945 69.04451 1966.536865 70.065582 202.821198 71.059723 258.218658 73.052422 127.495667 74.06002 905.722229 81.045982 249.798874 83.059494 626.382935 84.044983 409.293304 91.052254 250.560654 95.06012 459.613129 98.07077 143.321106 100.075294 1458.66272 103.053558 497.705597 105.069756 590.088013 108.055504 277.031952 110.072243 965.650879 113.070671 362.085785 115.055038 152.262146 116.049088 520.991394 117.069344 219.438232 118.041115 118.438095 118.063965 472.517609 122.071693 537.538574 124.086967 691.810913 127.085876 1371.725342 129.067719 161.513306 129.102081 158.15274 130.064697 1280.590942 132.102051 654.450989 133.064651 4381.44043 135.081009 241.126999 136.085938 1121.400269 137.080154 278.493805 142.064896 173.583618 143.085632 198.852829 144.05307 129.872864 144.05838 117.870834 144.111862 143.110123 145.051468 741.639404 145.063309 360.286102 146.060181 1017.663452 147.07843 120.19175 156.067917 408.057465 156.079834 144.7099 158.060349 790.778015 158.073639 352.128815 158.084396 316.381104 159.113617 851.502625 160.075409 10796.295898 163.096939 172.850677 166.095963 169.013016 168.080444 153.929932 168.113052 851.765747 169.075607 456.342407 170.084213 495.770264 171.05513 591.602539 171.076477 166.2995 171.103333 573.408691 172.075317 198.534164 174.090393 1069.195068 176.069519 264.268768 184.06073 127.694839 184.075882 364.300842 184.08963 470.054352 185.071381 1145.041504 186.077759 2072.760742 187.075226 124.62674 198.091248 198.466461 198.102615 575.627808 199.086685 515.783142 199.110733 2079.290527 201.10257 3610.88916 202.100189 784.48053 211.099625 166.337631 211.109863 212.462936 212.083237 920.635803 212.098373 221.181564 213.075424 209.774963 213.101761 242.049072 214.094803 222.662155 214.120132 185.086548 224.109085 128.155563 225.112976 143.593307 226.098587 546.264404 226.119324 173.818146 227.105637 2459.602783 228.099457 267.719116 233.127853 277.451538 238.121643 279.694702 240.113556 226.600067 241.108566 591.791199 241.144836 224.191895 242.128967 4411.783691 243.124039 731.721069 254.116837 351.677948 256.131073 601.359009 256.144135 430.106598 257.141235 199.352829 259.129333 224.795715 269.121704 513.63623 269.128052 769.637329 269.139099 1178.327393 271.115662 155.372391 271.155884 114.890457 280.131683 158.829208 282.136566 963.17395 283.155884 1411.369141 284.150818 2999.052979 285.135345 1107.371826 285.172028 135.079773 286.148163 452.958771 295.138611 173.235275 295.146088 233.223083 296.14975 617.701538 298.165192 485.619141 299.152069 609.961365 300.170807 1868.210815 301.164856 2673.906738 301.177185 189.235733 310.165527 3553.859863 311.15506 161.337326 314.179138 184.054642 315.18338 286.835602 316.181824 342.167877 316.190643 222.328201 318.17984 580.248413 327.165436 654.134216 327.179993 1954.937256 340.168121 123.35762 340.178162 571.733643 342.191895 27242.341797 342.213562 365.126587 344.184296 375.095001 353.184906 492.814514 356.20752 563.003662 359.207245 8640.624023 368.207062 1396.497681 370.186737 330.736786 383.209503 336.997711 385.212006 737.005615 400.234344 37909.28125 400.260345 222.979965 402.26181 117.074699 END IONS BEGIN IONS TITLE=CCMSLIB00016265786 PEPMASS=484.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=127063-08-5 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1 INCHI=InChI=1S/C27H34N2O5/c1-5-8-22(20-13-9-18(4)10-14-20)28-26(33)29-24(32)27(6-2,7-3)25(29)34-21-15-11-19(12-16-21)17-23(30)31/h9-16,22,25H,5-8,17H2,1-4H3,(H,28,33)(H,30,31) INCHIAUX=KGAREWFAONZBOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265786 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265786 SCANS=1856 26.336353 11.0 39.731873 114.0 43.054676 144.0 46.571976 11.0 55.055435 97.0 56.049278 238.0 56.05751 79.0 70.991814 36.0 77.038582 96.0 79.054611 133.0 82.071266 77.0 84.081108 93.0 87.018333 377.0 91.055046 132.0 95.086761 101.0 98.096169 2589.0 99.008797 11.0 99.018616 265.0 104.319763 16.0 105.069702 22722.0 105.075081 134.0 105.082649 189.0 105.316711 11.0 105.55217 45.0 105.63932 11.0 105.681297 26.0 105.828278 38.0 106.127396 11.0 106.250397 11.0 106.402634 24.0 107.048553 365.0 107.149178 12.0 108.425934 25.0 109.06633 94.0 111.081573 118.0 126.092522 112.0 128.171524 11.0 135.117798 86.0 141.101257 99.0 141.110733 118.0 147.09462 16.0 147.115952 379.283783 147.132706 35.0 156.843811 11.0 169.094376 80.0 189.126999 267.0 190.873947 12.0 235.134033 96.0 237.137207 137.0 279.202759 89.0 393.146606 11.0 567.065674 11.0 569.41687 11.0 755.902039 20.0 1013.573364 11.0 1210.869019 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265787 PEPMASS=365.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=903499-49-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O INCHI=InChI=1S/C21H24N4O2/c1-2-27-19-10-6-5-9-18(19)25-20(15-24-13-11-22-12-14-24)23-17-8-4-3-7-16(17)21(25)26/h3-10,22H,2,11-15H2,1H3 INCHIAUX=OBWOSMGNXYUDFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265787 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265787 SCANS=1857 42.033878 1642.487915 44.049393 4467.056641 56.049183 29249.306641 56.058575 244.720703 56.272827 40.531158 58.06514 930.781006 70.044098 82.977783 70.064735 40363.710938 70.074562 738.373901 71.05986 768.826599 72.090355 11.489325 82.06472 404.695007 83.060646 458.231384 84.067871 7333.293457 84.077827 56.512413 87.893707 12.233987 92.049889 316.061432 93.036102 111.551636 99.091591 105428.257812 99.103691 1973.369629 99.380875 170.102402 99.806633 27.127234 100.088463 615.590454 100.181229 57.105885 100.194572 21.192156 100.546669 32.34074 100.868164 38.34074 119.036865 1355.80542 132.044724 161.677139 146.060074 267.67453 148.038788 268.400452 239.077499 172.296295 267.112305 2883.930176 365.197479 4491.589844 366.186859 91.540726 END IONS BEGIN IONS TITLE=CCMSLIB00016265788 PEPMASS=424.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-671818 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N INCHI=InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26) INCHIAUX=IDCKXHIGLKQWMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265788 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265788 SCANS=1858 56.049297 327.921234 58.040257 50.562214 62.059093 201.115952 72.055138 183.137253 76.050323 2469.268555 76.05603 89.756561 77.070992 86.403229 83.060074 2808.525635 83.084564 41.787067 85.051651 68.224884 91.053635 697.793457 102.065742 522.77533 107.059807 51.435139 109.04348 498.716736 111.055496 363.149689 115.053276 240.33403 118.064743 187.305695 119.092972 1438.703857 122.049629 220.841217 128.05069 93.010612 128.06044 43.495487 129.068619 139.500168 135.060364 795.685608 141.049362 69.23365 142.066513 119.017372 154.066193 32.188477 156.080032 154.282333 159.079987 96.267281 166.060959 164.042816 182.084213 55.379349 183.091797 89.598076 208.086548 596.056641 210.102249 1839.251465 213.074783 72.055626 226.096359 401.379028 230.108109 2528.96875 238.097229 6097.444824 245.097504 67.022316 250.115356 2755.135986 250.133881 28.659704 258.104218 1069.59668 259.104767 56.636181 265.108643 393.005981 266.09201 4782.239746 278.109802 3063.84082 281.10849 105.722313 286.099243 1246.373657 291.123199 65.409607 296.128387 68.081711 306.104645 6994.927734 308.214325 20.488794 309.134644 3246.156006 309.155273 44.694901 310.141754 185.023849 327.146332 208.983002 329.141663 709.482605 337.17691 19.401888 342.155975 283.786346 347.155426 106.266808 349.148651 115.445381 384.179077 324.75531 404.18158 73.398544 406.178772 44.935886 423.231689 46.387508 END IONS BEGIN IONS TITLE=CCMSLIB00016265789 PEPMASS=569.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZD-7944 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1C(=O)c2ccccc2C1C(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3 INCHIAUX=JYCLPXSCZKCIMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265789 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265789 SCANS=1859 42.033363 189.204239 44.049423 832.456848 45.063972 40.429504 56.049553 300.413757 58.028664 35.261707 58.065269 150.602615 68.049362 71.881851 70.064697 6022.291992 70.071503 60.668919 70.073814 82.610489 71.071671 41.131172 72.042976 49.004101 74.060036 105.516212 83.072289 86.615311 91.054268 94.96785 96.081604 89.814873 103.053162 30.085075 105.033035 111.177284 106.064278 40.262634 115.053535 114.482941 128.049927 96.407883 128.061813 68.391541 129.069412 114.74192 130.077133 266.898743 131.047806 76.985146 132.044434 232.916443 132.049652 33.41684 133.086639 32.134605 135.02594 110.277405 137.041641 34.866924 144.081558 84.856499 144.09462 64.255882 146.059036 399.054626 146.065201 50.778511 147.025391 198.817474 147.034561 25.274708 149.041779 168.201767 150.023102 66.248024 151.020538 407.536957 158.095139 27.597239 158.97522 116.152748 160.075775 1466.306152 160.085815 47.52457 160.113434 98.509232 161.042908 510.08197 161.119324 194.521774 162.091003 44.796368 164.061188 41.402378 173.083466 36.666756 173.120422 119.005539 174.090668 95.230309 174.127838 438.592773 175.056931 38.258297 179.052948 79.38295 184.992249 77.331573 189.071915 29.851938 190.124313 38.386089 191.074829 27.543795 192.083893 116.011528 193.068939 212.746338 193.074371 41.303593 195.063812 30.414175 204.08461 579.272339 207.080963 26.790127 209.074646 24.363949 209.086441 947.92804 210.084396 32.037403 216.035019 121.445129 218.098022 30.929686 219.111481 53.583782 220.11618 303.175385 221.085358 208.239502 221.09346 29.534687 222.085678 51.67675 222.094788 1586.289673 224.090393 24.856937 224.107224 28.695341 228.033569 81.710083 232.114227 38.912827 234.097977 26.507067 236.110168 1486.868652 237.103958 29.390455 238.106552 34.915821 242.042206 27.246664 242.049606 209.669098 244.045059 79.011108 261.019043 26.565275 274.999969 24.548824 275.999756 34.847271 276.99762 41.670536 291.012909 35.997318 318.043121 1101.471191 318.047974 160.557877 319.038666 44.717937 320.035706 189.312653 320.041901 551.909851 320.052216 27.229395 346.063538 43.443779 346.07608 7931.880371 346.089142 91.542358 346.097961 28.798273 348.07309 5461.433105 348.087219 161.709686 348.094452 41.972099 348.101929 47.085888 350.06842 185.580383 376.067932 121.752022 378.063599 28.74478 378.068146 50.266899 391.105316 30.877871 392.07196 30.64385 392.085114 104.09005 392.100708 7066.234863 392.117767 87.254135 392.127686 28.904016 393.075439 32.203785 394.066803 46.087688 394.078796 407.798157 394.097107 5409.079102 394.134613 28.962605 395.074921 96.36541 396.071136 41.568771 396.077942 218.854614 409.105133 28.815668 537.155029 97.110504 539.151733 49.558754 552.171082 38.629555 554.155334 2093.719238 556.114136 25.504879 556.15271 1378.73999 556.158386 44.195362 556.172974 26.68961 569.178833 1608.494385 570.177734 327.603577 571.156067 46.957386 571.169922 116.39872 571.176575 1228.150879 573.164612 64.484848 END IONS BEGIN IONS TITLE=CCMSLIB00016265790 PEPMASS=539.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fluticasone furoate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3 INCHIAUX=XTULMSXFIHGYFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265790 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265790 SCANS=1860 43.018204 179.618271 55.017368 80.075058 55.054024 127.238182 67.053795 115.970825 69.033417 131.159607 69.068863 175.006668 77.038635 495.186554 79.001419 55.149273 79.053543 458.642792 81.068939 64.270775 87.531143 92.506813 91.053764 702.790222 92.983292 113.016029 93.069672 601.405579 95.012489 5224.635254 95.085014 430.786011 103.055092 172.624603 105.069687 657.492493 107.085297 2510.8396 108.095779 160.045792 109.063988 141.834778 109.101486 610.858704 113.023727 536.402283 113.075485 168.406998 115.055389 199.328476 117.069511 311.926727 119.030655 79.584076 119.086388 553.806519 121.06459 6917.473145 121.074623 140.043411 121.081688 70.099373 121.100044 149.947037 123.042542 49.264515 123.059959 164.135208 123.079224 111.849602 125.039543 137.602753 125.075684 93.67347 129.068359 256.365906 131.086731 551.279175 133.065216 396.337799 133.101059 255.856873 135.043045 58.694275 135.07135 71.954857 135.080154 1013.880981 139.055481 1085.596558 141.068756 188.541565 143.084991 208.069351 143.092621 70.626602 145.065033 735.960632 145.100739 232.70163 147.080704 443.572601 149.059952 53.502884 149.075928 173.662949 151.05658 137.938126 151.091644 483.857666 155.084503 222.974197 157.064499 177.965347 157.101196 196.955673 159.063354 74.983337 159.081085 945.555908 161.058594 130.719345 161.07811 75.412598 163.065369 78.760376 163.091858 80.214127 164.064041 77.56765 165.035004 110.125687 165.072128 100.911324 169.065628 155.17836 171.064041 186.529495 171.080521 1384.815918 173.062546 198.203934 173.079971 83.66114 173.095474 492.174194 175.058151 172.614319 177.07048 121.09024 177.107971 66.65831 179.047073 79.897156 179.05304 163.834946 179.0867 2383.947266 179.103409 110.227043 185.043381 170.410995 185.06012 738.8927 185.096512 381.113647 187.075729 57.707844 191.087769 248.280075 195.080261 102.089813 195.098495 131.703079 199.079956 86.506279 199.110199 75.240623 205.065781 1800.244263 205.10228 161.516922 209.0979 186.4785 215.088455 87.627228 217.102417 84.663696 221.097992 83.640724 223.11235 228.827774 225.092148 58.684925 225.123596 89.750114 232.124741 55.369434 233.099792 87.674362 235.111099 239.019577 236.119598 165.716354 237.090317 103.154549 237.126068 372.403656 239.142883 96.913467 245.076965 114.580261 245.096313 221.132141 247.147842 253.804214 249.127396 243.320923 250.138611 126.042252 251.108597 60.835403 251.124451 66.470116 251.143631 589.720337 253.101746 58.243122 257.133484 169.023422 260.119751 446.297729 265.121063 135.633499 265.158173 2188.304443 274.136688 90.62027 275.143402 3686.957764 278.128235 72.735664 281.137177 130.404266 285.164062 152.559204 288.114929 82.230827 293.153656 2675.470459 295.1492 1625.456909 303.137451 311.245728 303.147339 103.209862 305.151672 119.478302 313.160248 1480.202515 315.155212 94.565506 321.150513 57.372498 323.142395 81.43914 333.165863 102.162598 341.135437 303.268402 341.150818 96.935768 343.150238 123.375565 359.146057 89.795937 361.143616 784.445374 361.164001 136.103058 369.131134 154.774384 369.149323 88.386665 537.345215 52.707806 END IONS BEGIN IONS TITLE=CCMSLIB00016265791 PEPMASS=492.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6088287 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O INCHI=InChI=1S/C28H26ClNO5/c1-2-6-26(28(31)32)35-27-20(8-5-9-24(27)29)17-33-22-13-15-23(16-14-22)34-18-21-12-11-19-7-3-4-10-25(19)30-21/h3-5,7-16,26H,2,6,17-18H2,1H3,(H,31,32) INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265791 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265791 SCANS=1861 55.017937 496.381958 77.038139 331.994385 99.044426 234.724731 107.045921 73.280876 110.03598 322.297424 113.015602 142.281143 115.054237 1225.376099 116.04937 258.729797 117.055527 137.398773 123.044281 116.162979 125.014694 898.370483 127.01136 76.381966 128.049957 420.785553 129.057098 659.623657 139.029984 110.151772 140.049393 61.134701 141.010132 10035.845703 142.065125 6054.036621 142.07605 89.07869 143.007202 1781.63269 143.042999 33.887703 143.057114 292.127319 143.072906 105972.328125 143.087112 1468.76001 143.419266 97.477463 143.426407 90.269669 143.950516 21.544945 143.977768 19.539345 144.058807 27.820219 144.323013 12.634836 144.498367 18.174179 145.051849 233.353699 153.009659 843.241943 155.02504 75.758339 156.089432 92.09549 157.006592 451.635895 167.074417 233.252594 169.039474 129.426773 180.081726 200.207794 192.082001 393.461456 194.096771 405.078888 195.05806 221.050674 195.101822 163.786346 199.015778 115.353958 205.088699 114.0056 222.090775 373.363678 223.100021 260.106689 234.092331 1558.124878 250.086472 5576.291504 250.909286 64.179779 251.094025 23583.757812 251.554062 11.365164 251.576706 22.831421 251.894089 31.56175 252.117661 62.445137 252.24205 10.455054 264.101685 158.808746 266.073669 100.145905 267.080292 74.713524 282.066895 125.21312 374.087524 117.707657 375.093842 137.960785 392.105255 5667.384277 392.130096 217.246185 493.164398 267.533752 END IONS BEGIN IONS TITLE=CCMSLIB00016265792 PEPMASS=384.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ceftizoxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22) INCHIAUX=NNULBSISHYWZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265792 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265792 SCANS=1862 31.988916 10.179924 42.033192 103.357819 43.02943 177.812149 44.979168 1079.438965 54.033604 1189.283447 55.018784 97.210876 55.028683 727.64209 56.013065 350.551788 56.979137 236.983246 58.994755 313.407166 67.031303 63.250523 68.036186 148.424515 68.049973 234.107468 70.029472 101.881538 71.990181 2514.069824 74.005539 547.504028 81.044319 172.740112 82.982018 146.248489 83.990265 1312.468628 84.043633 126.114838 86.005424 81.249054 93.044289 224.4935 95.026321 164.678726 95.060562 203.927673 97.992302 230.311722 98.00502 486.481506 98.977051 280.741913 99.000931 3315.173096 99.013184 125.266129 99.984863 1033.724487 100.039917 340.626587 101.946007 157.292755 102.000786 1107.219604 103.995995 87.504036 109.038475 165.743515 110.004204 185.027756 111.054527 86.608894 112.022301 483.47699 113.0159 297.723022 114.000725 582.405945 114.966042 129.931732 121.03923 219.097809 124.006195 328.176361 124.984589 55.091675 125.003761 20175.871094 125.016968 525.261475 126.000366 1415.187012 126.026588 198.032684 127.001434 676.841614 127.048042 47.684544 127.980446 333.545868 128.027115 652.613159 135.018936 124.170059 138.000809 229.992645 138.011002 430.27478 140.027084 70.606155 140.998718 3047.140625 141.009323 186.6082 144.010757 973.610901 144.98877 493.440765 152.024612 97.046288 153.010727 331.69809 153.995819 71.593712 154.007462 439.486145 155.03772 204.405807 156.022461 3844.554932 156.98851 313.978638 164.029327 96.418716 165.021332 234.972275 165.029846 74.669945 166.007736 265.483459 166.030273 1443.919434 168.022797 131.881104 181.004639 63.620621 181.028473 115.579979 181.984879 215.162277 182.025452 3674.592285 182.042099 37.792892 183.033234 4337.308105 183.043564 153.053802 184.001587 1430.775635 184.01738 673.712708 193.01825 1548.268188 194.965347 104.021713 197.050583 406.755066 197.980804 112.082161 199.0112 320.90744 199.995178 3751.456299 200.990189 86.002014 208.994492 476.523712 209.013626 570.611877 209.979294 199.051041 211.993958 1350.175659 224.038696 182.428452 225.044846 1794.787598 225.997955 581.891785 227.005096 7526.46582 228.041016 180.553665 234.973129 49.783333 241.020065 122.390816 248.061386 171.387039 253.993561 370.593506 257.01889 346.784454 258.037109 107.277702 285.011749 348.561523 END IONS BEGIN IONS TITLE=CCMSLIB00016265793 PEPMASS=537.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2397732 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)ncc3)CC2)C1 INCHI=InChI=1S/C25H23F3N10O/c26-25(27,28)23-31-8-2-19(35-23)22(39)36-9-3-17(4-10-36)37-13-24(14-37,5-6-29)38-12-16(11-34-38)20-18-1-7-30-21(18)33-15-32-20/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,30,32,33) INCHIAUX=QFPGZAJRDFHPCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265793 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265793 SCANS=1863 32.923313 15.421302 39.022121 57.072464 42.033585 99.748039 54.033417 84.299042 55.054218 352.694519 56.049736 72.56205 62.015137 43.608707 65.037689 267.42865 66.034096 389.347473 66.045433 44.157753 67.028618 128.591797 67.053886 4856.192383 67.059669 36.089142 68.049271 659.452148 70.065079 777.199646 80.048874 288.733948 81.04435 391.736084 82.064796 1407.771118 83.049171 116.002785 83.060226 38.135178 83.072662 3096.2229 83.077759 65.691109 83.646706 18.334349 84.085838 79.472763 93.044815 374.970367 94.065285 439.080048 95.059929 892.412231 105.042908 70.284737 107.060287 145.184006 108.080254 231.904907 109.994156 15.1886 110.059814 2379.179443 117.057098 39.228756 118.041756 121.826447 118.063911 83.833252 120.006744 56.695454 120.080223 122.49192 121.077293 86.663879 121.088951 161.547028 130.063232 103.877289 133.075623 336.613708 135.091446 3347.571045 144.053635 63.686581 144.080658 54.435162 145.019684 59.243656 146.981552 41.699692 147.016113 2439.605225 147.091202 151.212692 148.08461 40.020428 149.031097 332.23584 149.106064 101.950508 157.063385 154.557571 159.066605 742.479858 161.108246 1020.881836 162.191071 11.102649 165.026886 193.888901 168.792038 22.346115 171.068161 132.639618 172.071884 74.904572 175.011612 715.796265 176.009796 39.263111 176.118286 66.662292 186.06749 115.608917 186.077591 8827.148438 192.03714 98.981781 193.020309 368.08728 196.072693 75.022392 198.076141 163.278625 204.030365 61.815739 204.038086 3948.182373 210.077408 189.998657 218.052689 509.769135 230.052338 275.475983 230.056107 27.171249 230.08876 29.988174 240.074112 85.601509 251.058044 49.466484 251.103821 5986.72168 251.120804 29.202244 256.069031 327.089386 258.084625 6961.647949 263.105377 323.054596 280.130341 838.765686 297.096008 96.966431 325.128876 149.177429 332.161041 47.465385 352.136841 1737.999634 352.150696 78.119606 353.129852 57.510746 454.135132 2152.389893 537.008484 34.307274 537.124939 39.335789 537.171509 40.919956 537.208069 27429.978516 537.235474 226.063477 537.253784 18.840277 537.27179 11.602159 537.292419 21.914146 537.305115 15.955879 538.539856 32.164223 538.829834 14.419436 538.976685 19.2008 539.173889 34.465496 539.265259 35.811836 539.29657 15.311115 539.765198 14.995337 539.816772 16.376671 539.992676 10.878554 END IONS BEGIN IONS TITLE=CCMSLIB00016265794 PEPMASS=321.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odalprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(C)c1cc(C(c2ccccc2)n2ccnc2)ccc1 INCHI=InChI=1S/C20H20N2O2/c1-15(20(23)24-2)17-9-6-10-18(13-17)19(22-12-11-21-14-22)16-7-4-3-5-8-16/h3-15,19H,1-2H3 INCHIAUX=YRSBGQIQVSGCJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265794 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265794 SCANS=1864 54.553822 43.175407 55.018227 83.038979 59.012844 210.186707 59.049152 285.20636 91.054214 988.133301 115.054359 1551.671143 115.061859 81.543709 117.069748 76.304901 128.061234 463.113037 141.070938 356.25058 152.062363 1225.735718 165.070358 15174.104492 165.082489 134.855331 165.08609 98.143661 166.176559 24.173262 168.089645 103.612282 176.063766 182.944458 177.069443 849.134033 178.077881 24503.498047 178.093292 174.727219 178.102982 28.765301 179.211945 19.52224 179.464294 36.715542 180.090439 259.286804 190.080154 67.441612 191.086212 1064.860962 192.914597 11.798759 193.101318 47808.148438 193.11937 324.521545 194.242294 19.308178 194.275696 28.924597 194.527863 21.300493 194.785538 10.078613 195.083206 53.197186 195.331726 20.636778 195.579849 19.988371 195.63475 14.99679 196.121445 71.843132 196.141235 33.965263 221.095825 168.205338 253.105057 55.034149 253.122131 15335.96875 253.143173 75.444794 253.167496 37.120369 254.323349 26.398085 END IONS BEGIN IONS TITLE=CCMSLIB00016265796 PEPMASS=425.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=131848-97-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32) INCHIAUX=QQKKPWJFHBFCTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265796 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265796 SCANS=1867 44.049561 35.088581 55.054398 41.065674 65.038483 148.242859 89.333954 11.321314 91.053581 784.684692 93.069511 59.492573 106.064629 460.503967 115.053528 51.32848 116.049988 34.249233 117.057312 192.115219 118.065041 1577.21228 120.080452 242.753632 130.064804 251.893463 132.079544 465.794342 135.117905 40.860027 142.06282 54.212364 143.073288 64.311447 144.079376 256.786163 145.078339 20.115049 154.064224 147.862366 156.066467 49.989285 156.083313 205.141785 158.059174 292.649933 158.100128 57.940327 168.079865 121.521576 169.074936 453.908356 170.095596 95.811905 171.091354 255.650681 181.075439 136.689438 181.088959 184.924545 182.06134 44.252132 182.094208 346.980225 185.116608 32.727688 194.097626 53.735676 196.075195 114.085899 196.11142 165.765533 196.123276 56.671913 197.06868 43.695126 205.077438 114.568123 206.095718 100.261787 207.092255 25.321495 208.075699 144.276703 209.108032 499.755463 217.087357 46.979877 221.107346 783.025574 227.079758 145.020981 227.11821 95.95343 234.089294 517.938721 239.082123 91.074043 249.103912 94.369965 260.107391 337.080322 263.081543 863.124695 265.097382 2559.9729 272.104401 79.206451 275.082123 108.335213 277.097076 1254.576172 281.112305 59.246437 282.114288 116.223076 283.08548 116.592369 287.077087 37.263847 288.085938 43.525497 289.097412 719.110596 290.096954 162.023087 295.120483 142.090057 297.099335 23.857676 298.138489 28.802744 301.09671 439.050964 301.112122 20.698931 303.113403 1250.94165 303.137512 25.993956 307.136719 58.048695 309.142609 231.561279 311.116852 81.571472 311.153595 62.032681 315.113312 348.603271 322.145721 255.859528 323.117279 162.19783 323.129791 37.133095 323.144043 25.690903 323.154114 2907.110107 323.16394 48.181221 324.112213 22.955389 324.166473 167.376587 325.169586 886.446777 326.178345 129.458282 327.034821 17.710962 330.099213 25.29191 335.1539 122.98719 336.150818 131.681137 336.159576 461.174042 337.084839 53.904099 337.169281 2894.36792 337.193939 77.014885 337.209961 48.409275 338.127441 119.228767 338.182953 151.774902 340.111908 69.342224 340.180939 803.88916 341.179443 44.1213 342.193573 85.675316 350.165161 29.274748 351.099976 107.259293 351.1474 210.520477 352.11145 372.845184 352.142487 72.136597 352.182404 970.398682 353.110992 429.490265 355.208405 80.982635 362.165833 94.858009 363.148987 471.36261 365.16449 549.285339 366.123291 1815.987061 368.174377 141.111893 369.206482 424.931946 378.153625 41.291275 378.16922 31.714802 379.131775 112.15493 379.187195 58.911629 380.148346 51.338802 380.176636 1203.659668 391.147278 244.950882 393.150269 356.730072 396.170471 28.305828 396.177979 55.836697 397.175842 74.08419 397.202698 673.813416 397.226013 94.481651 406.161102 189.917542 407.984192 19.884546 408.153229 199.885696 408.170746 15000.896484 408.197357 171.077484 408.211731 12.421523 409.328247 22.83894 410.122345 16.639158 410.222198 15.973363 411.010925 17.928612 425.197357 2811.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016265797 PEPMASS=373.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prorenoate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26) INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265797 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265797 SCANS=1868 41.042103 69.263687 43.018299 109.459099 43.054535 46.60796 55.018051 581.505066 55.054176 441.063873 67.053452 760.31842 69.033386 105.224457 69.070816 176.795944 71.048653 147.572922 77.038559 465.556946 79.054115 1623.084473 81.034424 79.540489 81.069771 651.387268 83.048904 1091.655029 91.054146 1531.726562 93.069885 1761.168335 95.049171 146.335358 95.084877 615.297668 97.064415 4208.718262 101.024025 119.085037 105.069756 2979.306152 107.048264 114.271912 107.085251 875.301758 109.064606 584.813293 109.100235 182.74588 111.04409 187.847443 111.080353 150.707275 115.054184 107.226837 117.067986 508.505035 119.048546 42.259075 119.085503 1514.394287 121.065727 196.440323 121.100838 212.678894 123.079689 1205.532959 125.061226 68.171951 128.061386 54.098122 129.069931 334.667114 131.049683 52.510113 131.085403 945.30658 133.060501 71.977234 133.100769 522.24054 133.106766 110.899246 135.079681 298.043304 135.085938 82.434547 135.116592 173.439163 137.094971 45.09388 141.071396 180.293747 143.085693 450.243317 145.101791 498.104645 147.081238 265.045807 147.11821 263.551147 149.09639 854.528198 153.091827 88.216049 154.077637 92.649826 155.084747 301.770569 157.100922 297.322632 159.117401 857.956055 161.097443 392.351562 161.131699 294.356384 165.090591 167.753922 167.086868 69.39138 169.101212 96.293259 171.116592 562.937683 173.096924 58.663925 173.130005 204.163712 175.111969 114.396126 177.094116 54.601448 180.092697 43.013233 181.099716 132.146286 183.116837 217.074326 185.132309 232.192001 187.112381 113.446098 189.128525 128.374817 191.14299 53.314144 193.100876 49.010445 195.116486 66.248421 197.133789 123.032875 201.128937 322.870636 203.179352 25.301874 205.102432 54.531818 205.122147 66.395576 207.118515 82.204521 207.137421 120.418625 209.13446 96.195663 213.126465 102.984718 215.143066 106.866089 219.137329 218.174515 221.132187 61.911533 223.146347 174.331772 227.141861 188.818909 235.150223 85.404503 237.164612 258.949554 239.17952 259.315094 245.157211 124.594147 249.164322 55.859737 253.158783 89.758148 255.172729 62.968037 257.189758 106.001038 260.15564 51.23613 277.199127 38.823273 291.172119 72.588554 295.209747 43.692535 297.183258 70.349953 301.199493 80.944901 309.222809 71.58342 319.204315 218.15213 337.218048 340.038818 355.227722 88.099724 373.241547 139.453568 END IONS BEGIN IONS TITLE=CCMSLIB00016265799 PEPMASS=498.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IDARUBICIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1 INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3 INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265799 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265799 SCANS=1870 41.038906 35.39098 42.033253 87.068092 43.01804 1054.365356 44.049828 1030.573364 58.065212 1008.137878 60.044743 951.756042 61.027817 150.362869 68.050278 297.358154 69.033745 1025.320801 71.048805 793.19281 72.039803 143.752167 72.044518 2905.337646 84.081009 181.207153 86.059845 6260.84375 86.072327 64.828461 86.143425 27.568771 91.05471 909.347168 91.647789 10.734016 94.065056 75.815071 95.050133 161.148117 105.032646 262.030273 112.076347 325.068451 113.059044 729.431702 115.054085 35.287933 130.086227 1829.513672 133.028259 178.62796 143.048859 186.33815 148.09758 153.884995 219.08049 71.058685 263.072632 86.298485 273.052032 44.982025 291.065186 10002.332031 291.087463 78.763496 315.064972 22.218506 333.076599 1432.342041 END IONS BEGIN IONS TITLE=CCMSLIB00016265800 PEPMASS=517.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Firategrast [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33) INCHIAUX=YLFZHHDVRSYTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265800 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265800 SCANS=1871 67.672844 126.0 79.053062 102.0 91.053345 125.0 93.013557 83.0 141.002716 180.0 141.014435 12299.714844 141.024475 241.0 141.069046 73.0 141.490952 43.0 141.715225 50.0 142.334763 59.0 142.664734 22.0 142.687256 30.0 143.12471 29.0 145.083618 97.0 151.075775 227.0 166.072189 125.0 178.077515 89.0 187.092102 98.0 209.955505 11.0 235.096451 91.0 238.095795 191.0 241.121246 110.0 252.111099 102.0 254.127594 107.0 254.468216 11.0 267.116089 52.0 267.123779 89.0 268.13385 1675.198364 268.148987 99.0 269.127197 131.0 283.13324 114.0 285.145325 112.0 297.150574 119.0 297.158783 29.0 301.145233 280.0 313.163788 65.0 314.140106 92.0 314.174194 571.0 315.497253 41.0 335.126129 112.0 341.014282 11.0 350.138062 90.0 351.12326 22.0 365.141602 367.484253 377.121033 122.0 381.16391 100.0 393.119812 31.0 408.140625 2040.800781 408.174377 15.0 409.498657 48.0 411.178925 1523.740479 411.213501 29.0 412.167358 83.0 425.190979 64.0 436.161865 57.0 452.415741 53.0 454.141571 362.0 454.18573 1433.182495 455.162567 66.0 455.494354 38.0 606.069397 42.0 607.032593 54.0 666.62677 11.0 675.479919 11.0 787.594727 11.0 791.089539 11.0 950.69751 11.0 1098.5896 11.0 1185.989868 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265801 PEPMASS=383.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talnetant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29) INCHIAUX=BIAVGWDGIJKWRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265801 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265801 SCANS=1872 65.038261 134.662292 89.039322 334.280304 91.054237 23175.185547 91.065071 231.163208 92.021194 29.143309 92.068802 91.102173 105.033043 104.897827 114.03363 1778.448975 119.085579 2152.516846 119.096771 93.388786 165.069748 9274.004883 165.083176 141.665451 165.098053 38.948914 170.025116 93.11528 191.072998 636.457947 192.079987 1564.379761 193.068909 143.785706 202.064484 79.63427 204.080627 1548.530029 220.075027 9156.010742 247.085876 2418.917236 247.925919 52.342678 247.957153 16.583181 248.05452 109.434898 248.070145 69723.375 248.803452 29.777576 249.042252 71.708412 250.27652 20.148283 265.09903 156.980103 383.17807 78.976944 END IONS BEGIN IONS TITLE=CCMSLIB00016265802 PEPMASS=295.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=669770-29-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2ncc(OC3CN4CCC3CC4)cc2)cc1 INCHI=InChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)18-7-6-17(12-20-18)22-19-13-21-10-8-16(19)9-11-21/h2-7,12,16,19H,8-11,13H2,1H3 INCHIAUX=NPDLTEZXGWRMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265802 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265802 SCANS=1873 42.029228 232.156662 44.045017 509.868011 54.030384 96.266953 54.043118 145.689804 54.050159 33.110092 55.050365 439.795502 56.045704 3825.91748 56.054447 42.141914 57.053589 175.009003 65.03611 118.023567 67.038338 433.825958 67.051094 572.555664 68.046387 8147.584961 68.058052 342.58606 69.062607 122.556297 70.05175 34.896824 70.062149 1341.043457 77.036354 39.123001 79.051643 180.504028 79.477577 46.002811 80.046776 621.832886 81.055031 169.268524 81.067444 229.98317 82.052734 100.688255 82.06279 19813.207031 82.069344 68.696648 82.074242 216.588943 82.325645 12.446573 83.076706 57.042583 83.082214 67.20961 91.054947 103.544609 94.065376 62.640579 96.081657 1698.757446 110.099106 1746.901855 111.107071 4837.265625 128.064117 62.604115 129.073334 569.414795 141.060516 53.966595 156.082901 512.956909 184.077011 176.081635 198.089478 111.782356 200.10463 55.994389 210.088974 115.315979 211.097183 139.684555 238.118668 25.040461 252.13504 133.399826 264.138519 47.821808 266.154846 251.667343 278.155945 294.810059 295.174774 60.747623 295.184418 12294.768555 295.20343 60.112221 295.21225 45.300411 296.177673 134.634354 END IONS BEGIN IONS TITLE=CCMSLIB00016265804 PEPMASS=480.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3524159 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O INCHI=InChI=1S/C27H33N3O5/c1-17-13-19(14-18(2)25(17)32)15-21(26(33)34)16-24(31)29-10-8-22(9-11-29)30-12-7-20-5-3-4-6-23(20)28-27(30)35/h3-6,13-14,21-22,32H,7-12,15-16H2,1-2H3,(H,28,35)(H,33,34) INCHIAUX=XTTPIUANRKXBOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265804 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265804 SCANS=1875 42.028793 35.366714 43.013218 46.476746 55.050297 346.040955 56.045975 586.078186 67.05056 116.692314 82.063087 264.682007 84.078552 3431.279541 84.08754 71.547363 91.054024 22.731421 105.06852 28.990353 120.08387 277.524445 121.101265 16.210974 128.053513 107.563889 133.104538 59.785114 135.078186 72.465729 135.083679 500.511719 142.075363 19.847057 143.089325 22.653246 146.060806 48.861523 146.073166 164.834442 146.077225 63.989994 160.988083 17.102488 161.096375 720.017822 161.110611 22.307306 163.087936 634.172058 175.074463 39.032917 189.089844 1077.300781 201.102081 59.303745 217.077438 69.571999 217.084305 568.983704 228.148193 302.808624 228.157211 22.158613 229.131424 46.97216 246.158676 1964.986572 247.155624 81.997719 300.164978 88.71656 328.16333 31.323166 328.173798 176.392944 462.232605 33.092972 462.247681 179.977997 462.278778 25.99427 END IONS BEGIN IONS TITLE=CCMSLIB00016265805 PEPMASS=311.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CETAMOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C INCHI=InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20) INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265805 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265805 SCANS=1876 39.029877 292.614868 41.044693 569.622498 42.039848 103.629646 43.023945 716.012756 44.055107 4516.371582 53.745586 24.834684 55.02227 251.970734 56.053509 20705.474609 56.061474 183.352478 57.037739 434.586182 57.067596 36.456852 57.073959 6081.388672 57.672066 38.665184 58.032867 386.84903 58.069012 6485.90625 58.083694 59.290783 58.123749 56.200062 60.04858 88.849648 65.042328 237.652695 67.056808 174.873749 70.067886 2122.937988 72.047081 4977.63623 72.054672 112.453957 73.061249 322.126801 74.062836 15939.860352 74.07193 123.156975 74.530472 10.808829 77.04084 1969.117554 79.056915 809.660278 81.035789 186.161713 81.042915 94.767052 86.098854 128.171921 91.055771 1169.174194 93.037193 295.261505 93.071678 296.500336 94.06749 113.799309 95.050575 3583.43457 95.059265 107.158089 99.068329 108.633408 103.055191 580.370789 105.034836 1058.424805 105.044411 122.150352 105.070206 924.406189 107.050102 3504.526855 107.062233 113.824272 109.028099 268.016266 110.037125 630.426636 115.054459 277.661224 118.066452 305.710266 119.050842 501.618256 120.045021 87.33638 120.081146 144.488785 121.029236 6814.616699 121.065529 420.291351 123.044502 2356.254883 131.049438 1178.747437 133.065811 579.049805 134.034653 139.806778 135.044769 793.395691 135.08139 67.399727 143.047577 42.53878 147.044189 568.82428 148.076508 184.082703 149.060257 1648.786987 151.03894 476.327789 151.075531 217.97023 161.059647 2126.544189 163.039536 187.478683 163.075989 317.754761 178.086319 506.975311 179.071686 240.689285 180.065689 380.558075 182.080933 6700.819336 189.052567 188.754562 196.096344 270.365509 206.080261 297.090088 208.097366 3041.240723 208.117371 105.732239 220.097275 781.006653 237.112564 112.930725 237.125656 430.046753 255.134079 11768.571289 255.151779 29.833529 256.338257 19.572771 258.528717 16.797976 311.196991 730.703979 END IONS BEGIN IONS TITLE=CCMSLIB00016265806 PEPMASS=333.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CETAMOLOL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C INCHI=InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20) INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265806 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265806 SCANS=1877 24.13829 11.0 33.390949 11.0 38.485901 11.0 46.309631 11.0 52.01059 11.0 56.053497 136.0 56.058201 97.0 59.390278 11.0 74.062851 228.0 94.457161 11.0 95.035988 172.0 123.081833 130.0 131.011887 283.0 132.694199 106.0 134.094543 213.0 150.586334 11.0 175.038498 328.0 186.050797 86.0 203.055786 419.0 246.108902 65.0 260.089569 833.0 302.135986 14.0 322.472687 11.0 328.251984 11.0 331.163727 86.0 333.170319 79.0 333.179932 239.55072 335.795715 47.0 441.121765 11.0 489.818054 11.0 509.78894 11.0 533.273376 11.0 685.185547 11.0 696.579163 11.0 727.929749 11.0 774.202881 11.0 846.413513 11.0 846.943604 11.0 912.178894 11.0 988.999084 11.0 1259.243652 11.0 1262.368774 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265807 PEPMASS=483.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW-328267 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1nnc(C2OC(n3cnc4c(N)nc(NC(CO)Cc5ccccc5)nc43)C(O)C2O)n1 INCHI=InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26) INCHIAUX=FLBKPDIBGNWXMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265807 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265807 SCANS=1878 43.02306 95.668419 43.035187 177.840042 44.055237 205.928116 57.048313 81.50457 59.064022 228.674728 61.043056 579.101807 65.042053 96.654678 69.036545 584.359497 69.047256 188.591293 71.016235 105.012817 73.030975 126.978699 83.064377 143.217377 85.041824 540.949463 91.055801 15327.635742 97.030396 800.171875 97.041199 80.608925 101.037498 139.510315 101.071762 166.323074 105.070961 1605.304565 105.081818 108.569427 108.044167 120.059723 109.051994 716.952393 111.056625 133.229706 113.073105 82.417702 115.055161 797.428711 117.07077 10571.540039 117.080574 115.954323 119.035965 1582.818604 121.051697 392.05191 132.080872 141.917572 133.051468 158.306656 134.046219 2118.775879 134.097229 1524.444336 135.030258 95.912735 135.066437 80.366478 137.044876 89.638466 139.06134 85.609741 141.079514 152.439926 143.047318 110.951591 143.080704 121.534019 147.051453 83.681976 147.068329 111.302246 148.061844 156.718292 150.065659 1043.560547 150.079468 118.805214 151.060974 173.943176 151.072861 15789.552734 152.05777 264.286011 152.070267 194.528946 152.085068 188.968033 159.092255 93.912735 163.061966 193.684998 163.073303 1651.318115 171.076141 140.865112 174.040131 90.834961 175.071472 341.447662 176.060745 188.695404 177.074158 119.450798 177.088654 175.75412 177.102219 7528.309082 177.113602 107.482635 179.068741 360.204956 189.088623 90.932632 190.071945 135.205643 191.068436 199.858154 192.100632 137.890152 193.083054 3021.508545 201.064148 139.513947 203.068146 172.782898 203.104599 325.910065 205.082977 152.451797 217.081848 123.058632 219.096802 435.836823 221.082474 106.598808 229.085236 205.822311 233.12294 85.187103 235.093185 458.102661 243.098724 278.356201 244.083542 82.499596 245.126984 356.746185 246.062637 212.394623 246.109604 114.506638 247.094284 2733.270752 249.086349 212.252075 251.083282 147.088867 251.090775 270.197998 253.118011 249.211166 263.088928 267.508606 264.073608 192.417435 264.096771 755.441895 265.104797 1013.717896 265.118256 186.084885 267.124268 108.452637 267.136047 3187.568359 271.096954 88.597427 273.095917 106.432213 276.119019 102.74054 277.108704 100.079643 279.120361 723.450439 285.146179 14025.750977 285.167145 118.256638 286.104248 470.658539 287.138336 518.142395 289.107605 269.808075 293.115387 439.023407 303.131653 216.656357 304.115173 568.717285 305.146912 216.505676 307.114594 2097.674316 308.131012 87.581833 308.140076 117.421013 309.146637 291.12738 310.138275 90.557281 312.126404 87.693619 313.139526 515.240051 320.113586 186.090591 320.152985 93.617828 323.147095 192.417023 324.146393 318.713959 327.156067 832.228882 328.143402 97.662781 335.122467 80.642326 335.138672 80.798332 336.145691 643.889343 337.140289 901.145874 337.157196 103.539551 339.159729 192.601624 345.148041 175.878326 347.173676 99.469917 349.139709 282.78241 351.157898 241.057922 353.175354 241.417404 354.156464 440.053101 357.166077 278.507874 363.155334 472.13443 367.151062 672.304626 369.167542 328.222473 377.183868 124.620064 379.152435 147.447403 379.199677 1818.560791 379.217682 105.469276 381.167267 6247.742676 385.161713 773.62207 392.145966 132.937485 395.190308 137.443436 397.160583 308.243713 410.154388 92.449883 437.203857 174.953888 455.216431 1013.344055 483.221161 1582.403931 END IONS BEGIN IONS TITLE=CCMSLIB00016265808 PEPMASS=349.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sarizotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1 INCHI=InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2 INCHIAUX=HKFMQJUJWSFOLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265808 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265808 SCANS=1879 34.275414 46.151962 56.055126 170.409012 65.042267 46.999279 77.043396 137.729355 79.055878 182.268219 90.03437 100.701614 91.055725 1391.246704 91.061432 79.812752 96.039986 61.386684 103.055214 175.506882 105.069687 98.561951 107.050255 796.575317 107.06179 28.900227 109.045311 502.978638 117.07106 696.269653 119.04911 136.477951 119.086014 177.257324 127.055069 138.848251 128.063232 81.79837 129.068802 216.062164 131.049301 128.002899 132.057022 269.047058 133.045319 3449.815918 133.055511 79.442162 133.065109 305.077393 139.053726 396.199554 140.049072 232.933319 145.065048 919.930725 146.052719 1063.904297 147.082443 305.252869 154.064911 60.105713 155.060928 44.225143 157.043182 59.526066 158.051926 148.859711 159.060791 9285.922852 159.072159 39.692799 159.079239 221.729416 162.094131 45.738441 166.065628 1050.480835 169.044357 132.245071 170.053955 57.498882 171.046997 193.113464 173.065048 107.779961 174.07196 254.035767 175.06662 13.740482 184.054489 220.797821 185.063766 10531.433594 185.074829 179.00444 186.021591 27.256115 186.050034 14.213782 186.071579 28490.849609 186.08461 177.937531 186.091141 32.799484 186.222336 41.067368 186.468414 15.861626 186.934204 22.561064 187.455154 12.59319 187.69635 12.568249 188.065948 36.134384 188.08725 3402.316162 188.113876 20.190559 203.098404 57.637291 215.096436 98.942917 264.12207 70.062202 276.116913 53.160332 280.113007 183.094116 291.099426 43.76392 292.113831 1548.346313 293.129242 125.824677 304.115753 48.049706 306.129028 538.152893 320.133209 76.972816 320.144135 391.092041 320.149689 269.003235 330.132721 23.520269 332.14447 1429.853516 332.159515 85.36647 332.166077 81.223808 333.137878 99.889549 349.172394 1387.33374 349.190186 62.460701 END IONS BEGIN IONS TITLE=CCMSLIB00016265809 PEPMASS=500.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Firategrast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1 INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33) INCHIAUX=YLFZHHDVRSYTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265809 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265809 SCANS=1880 105.069725 103.790733 113.021378 804.390869 139.035172 94.209496 141.014816 79386.085938 141.029602 1732.335938 141.116135 26.139433 141.807251 15.093109 142.199371 11.488361 142.302383 44.534916 161.062958 77.884079 165.071426 118.140358 208.088104 120.767693 209.094727 673.483948 211.112167 127.930862 213.085144 126.534454 225.092773 154.116394 236.105072 119.930168 240.114349 576.881287 241.120667 1209.853638 252.100235 139.233002 253.123169 593.442078 267.125763 451.813782 268.080597 56.209496 268.13324 9684.767578 269.155334 53.767689 283.098755 69.279099 287.1315 266.882446 297.114258 627.747192 297.148987 433.071045 299.130737 167.627106 299.308868 43.488129 301.144531 329.563232 313.166992 360.532837 314.175079 1777.404419 325.144104 989.528503 334.115051 205.138733 351.117554 165.046097 352.12912 67.976952 365.135101 1197.181152 377.125427 449.366394 380.155975 80.395485 390.133881 180.58078 395.134338 100.813553 408.141174 8959.842773 411.176636 2929.313965 425.152008 255.895676 454.146027 1472.42334 454.182373 4422.977539 456.190582 157.976028 END IONS BEGIN IONS TITLE=CCMSLIB00016265810 PEPMASS=361.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fenofibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265810 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265810 SCANS=1881 59.053082 660.235107 93.035233 2545.99707 111.000496 7778.894531 121.029053 17205.570312 138.994797 27263.523438 139.006409 3338.36084 233.036621 7355.578125 233.055664 72.066818 END IONS BEGIN IONS TITLE=CCMSLIB00016265811 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dofetilide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265811 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265811 SCANS=1882 42.033539 344.584045 44.049999 2585.330811 58.06601 1475.280518 71.073311 596.877563 77.04023 177.44632 91.054474 4311.041992 92.049644 250.853348 93.069206 213.160355 103.053436 656.924622 106.066101 830.997375 107.073082 3685.165527 107.085594 137.261765 116.049606 246.997025 118.065422 16329.291992 119.072906 23898.900391 119.080093 155.832108 119.088425 137.798767 120.080849 26594.228516 121.064133 1060.703491 135.068634 329.511414 176.131073 774.568298 179.118423 1772.033936 185.050964 340.49176 197.052338 503.047058 198.058212 40439.449219 198.069443 144.18605 198.090302 83.65509 200.054199 1275.317017 200.505112 16.184559 228.092834 179.550705 241.101807 274.220886 245.096542 1630.124512 255.116577 6034.022461 255.127411 138.511032 257.096466 1247.393799 363.162933 683.078796 442.119873 68.534035 442.146484 10193.711914 END IONS BEGIN IONS TITLE=CCMSLIB00016265812 PEPMASS=349.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZATOSETRON [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2 INCHI=InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23) INCHIAUX=SPKBYQZELVEOLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265812 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265812 SCANS=1883 39.022835 113.726913 41.039761 173.746033 42.034042 449.865967 44.049801 605.087097 50.015003 91.109688 51.024765 149.809662 54.033527 95.235466 55.054043 162.677811 56.04961 917.477844 57.05756 1343.222412 57.066612 88.685875 65.039078 259.417664 67.054367 5238.270996 67.064537 95.14357 68.049141 453.434265 69.069992 482.782257 70.065681 681.306824 77.038452 5295.215332 77.046722 48.560844 77.744934 14.573748 79.05468 291.693512 81.058502 198.332153 82.065292 414.729645 91.054199 5683.652832 91.064682 31.480219 93.069855 8387.703125 93.077217 79.932243 93.082428 80.155823 94.066002 212.360443 95.05024 247.872452 95.085335 621.800415 95.094414 69.844788 96.080643 1997.789917 98.096558 6940.295898 98.109001 152.847504 105.044678 344.810211 108.080032 32.179062 109.089233 347.408752 110.095993 1452.619385 115.054245 112.189911 117.071129 151.224548 122.096519 135.363235 124.112 5673.569824 124.120842 125.947975 138.993942 396.232971 140.106476 29.395422 141.13768 255.653366 146.07193 124.002586 166.989075 3542.221924 167.002365 40.348606 167.010498 57.177536 168.986115 318.304474 185.002472 242.586884 208.052979 92.803627 209.020523 122.692833 209.036041 22450.830078 209.047089 104.803406 209.052841 47.11388 211.114899 16.283003 226.06282 5010.710938 227.059433 102.491798 318.125366 14709.451172 318.142456 219.510376 321.351929 19.93144 349.167938 6403.368652 349.19696 136.254791 351.176331 95.333206 END IONS BEGIN IONS TITLE=CCMSLIB00016265813 PEPMASS=430.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Florifenine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCCN1CCCC1)c1ccccc1Nc1c2ccc(C(F)(F)F)cc2ncc1 INCHI=InChI=1S/C23H22F3N3O2/c24-23(25,26)16-7-8-17-20(9-10-27-21(17)15-16)28-19-6-2-1-5-18(19)22(30)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H,27,28) INCHIAUX=DQOYUDHAZMAVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265813 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265813 SCANS=1884 55.054626 102.758049 56.049549 507.132751 98.096497 7567.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016265814 PEPMASS=514.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Maraviroc [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37) INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265814 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265814 SCANS=1885 68.04966 48.781193 79.056526 92.535027 99.061455 441.762909 99.066559 55.951431 106.065369 3068.827881 106.078094 94.141586 110.096413 100.588066 115.054359 197.509521 117.069908 3941.030518 117.078339 107.8423 119.066109 153.158676 122.096542 87.715256 124.111862 545.470703 247.189392 64.731606 260.143433 197.731201 280.150391 5914.010742 281.166779 46.535862 389.24057 2445.020508 END IONS BEGIN IONS TITLE=CCMSLIB00016265815 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ivacaftor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1 INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29) INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265815 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265815 SCANS=1886 41.039196 67.530357 57.069889 1048.129639 77.038147 224.223511 78.042511 41.644436 79.055199 66.353798 81.069656 74.882019 89.038345 538.409241 91.054909 139.987839 93.069595 221.110245 104.049095 95.628677 105.069969 115.33548 106.040634 83.327721 107.050903 219.005081 110.060043 302.043823 115.053886 57.591938 116.049446 4163.59668 119.084457 102.363411 121.101372 101.965904 128.049957 2212.366211 128.05838 49.319397 134.072662 802.362549 144.04454 5529.637695 146.061264 67.35862 164.107727 57.098995 166.12178 446.749207 171.055756 574.717773 172.002121 33.694202 172.03923 62253.480469 172.067902 10.216118 172.251175 15.676845 172.41832 23.967892 172.42572 30.271387 172.783539 22.731464 172.907562 10.576363 172.977783 40.185726 173.190475 11.636226 173.269165 14.440417 173.558578 33.064934 173.948898 24.486769 190.049652 2903.765625 263.083344 184.05925 281.089386 305.858856 319.144135 6277.246094 319.158051 125.227859 337.15506 1360.282837 375.210083 216.846436 376.213074 138.387466 END IONS BEGIN IONS TITLE=CCMSLIB00016265816 PEPMASS=517.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=245063-59-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCc2c(C1)c1=NC(=O)C(NOC(CCO)C(=O)O)=c1cc2-c1ccc(S(=O)(=O)N(C)C)cc1 INCHI=InChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30) INCHIAUX=CFJRSKULEDUDKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265816 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265816 SCANS=1887 42.026951 84.517845 384.135712 17.820463 395.127014 12.581616 413.136597 25.005136 414.142578 1064.988159 END IONS BEGIN IONS TITLE=CCMSLIB00016265817 PEPMASS=499.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162725 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cc4ccccc4cc3)n2)CC1 INCHI=InChI=1S/C24H26N4O6S/c1-3-34-24(29)18-12-14-27(15-13-18)23-21(28(30)31)10-11-22(25-23)26(2)35(32,33)20-9-8-17-6-4-5-7-19(17)16-20/h4-11,16,18H,3,12-15H2,1-2H3 INCHIAUX=DCZBAZPSPKOTOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265817 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265817 SCANS=1888 55.049149 388.128479 69.028679 249.585129 79.025772 286.835876 80.045609 375.78949 81.029861 448.384521 81.041656 540.690491 82.061256 923.288391 83.009331 45.378822 83.044884 152.951691 87.040833 871.097961 93.042244 1144.020752 95.057678 639.585876 97.026138 145.18042 98.057884 253.578339 99.041229 170.550095 101.057091 306.947418 103.050064 113.109886 106.050476 216.039062 109.038383 363.625214 110.070122 1018.522949 111.054291 95.4123 114.054901 175.080444 115.054123 477.250824 117.067711 91.359848 119.048141 366.949066 120.055443 1491.032837 122.07074 1686.81604 123.089844 55.576992 124.087166 207.128067 126.054436 351.745941 127.05426 8035.188965 127.067543 183.79657 129.090179 92.490822 132.054443 356.596375 134.060043 299.916168 134.071136 511.108002 135.066681 228.322006 136.044388 118.156364 136.052246 259.442291 136.088089 432.129639 136.098404 140.224991 137.083466 2413.007568 138.059174 103.566795 139.075653 141.852539 141.073563 131.231232 141.129868 33.095879 142.066864 92.448959 143.050156 430.751984 145.066345 1138.579346 147.069138 871.827881 147.078033 206.819611 147.092819 180.974274 148.054611 83.144806 148.086975 547.116028 149.061203 175.16095 149.084488 6512.121582 149.098846 117.537827 150.057144 344.902527 152.071381 444.697906 155.062912 2221.365967 156.083328 188.2258 156.104706 284.660858 159.082047 71.924568 160.07695 682.040039 160.089569 466.898163 162.055542 122.573769 162.092972 4995.009277 162.107056 272.776581 163.064819 403.376038 164.108582 313.559479 165.0793 650.485413 172.092606 282.787933 173.08551 536.78479 174.105927 504.223602 175.065872 460.406433 176.085236 1014.572754 176.121002 132.174194 186.107422 163.408722 187.0672 117.845047 187.102448 324.446411 188.111694 240.732468 188.122772 1549.492554 189.118134 1746.919312 190.089157 376.01297 191.020996 974.541077 191.135468 94.216057 199.103622 1131.597534 200.089966 166.122162 200.109253 1225.960938 203.095535 309.310486 204.117706 665.266052 215.098297 296.465912 217.114304 4057.792969 218.099075 85.520119 222.124847 93.947693 232.115219 202.738495 233.110275 1145.866577 236.135712 155.694763 243.095566 209.208115 244.104843 654.13916 245.110641 4246.765137 245.123276 591.3573 247.127518 561.07959 248.101578 154.022125 248.127472 726.425049 249.118362 181.948746 250.127731 556.569885 250.140915 70.619698 250.163071 312.532745 258.132996 78.367783 261.12088 193.59407 261.13797 239.424179 261.149689 239.169983 262.161621 1179.700195 263.123138 1303.456177 263.158051 2902.775879 263.169678 198.531693 271.126221 377.044769 273.121429 229.349716 273.143433 7822.419434 273.165863 86.430824 275.122864 287.799377 277.150879 838.240051 278.10144 801.571289 290.147125 871.6026 291.154175 7315.558105 295.161377 64.605179 307.128357 2802.239746 307.152802 336.736023 308.089081 96.952896 339.100494 1869.217773 340.135223 76.538643 342.168304 185.295303 371.089661 1561.541016 371.158295 85.827332 372.165833 188.163971 380.151245 49.256088 389.216614 646.786865 400.198395 2299.125244 407.126526 190.467789 409.14209 2769.530762 425.136749 1307.292969 435.119598 234.627396 437.135956 121.650826 453.130859 2912.156738 465.166718 3842.010742 481.161346 751.685913 499.170532 1744.244019 499.203735 50.835335 END IONS BEGIN IONS TITLE=CCMSLIB00016265819 PEPMASS=545.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-194449 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1 INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3 INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265819 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265819 SCANS=1890 55.01239 70.371658 111.043236 10.385829 141.070511 14.950316 153.072403 92.08506 181.06955 369.267944 183.064957 145.018478 199.079193 139.254974 200.085037 26.51964 201.076675 23.580942 209.075455 87.891388 223.099579 38.067974 231.070297 249.78891 249.079758 2347.685059 249.095459 44.316578 259.07489 62.410709 298.824951 40.202007 298.936523 50.664368 298.978363 11.84455 299.025482 51.50058 299.034607 42.67289 299.051697 71.429131 299.078339 44713.71875 299.099548 220.927628 299.239136 30.936859 299.389954 22.640575 299.578857 25.196972 299.589722 22.464478 299.752838 23.774647 299.931122 17.069696 300.021759 19.665735 300.045135 24.354071 300.091583 42.405693 300.108978 76.86396 300.818512 14.590999 301.049835 10.419905 301.757538 13.466181 END IONS BEGIN IONS TITLE=CCMSLIB00016265820 PEPMASS=652.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nelivaptan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3 INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265820 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265820 SCANS=1891 150.057083 113.365807 294.038849 663.030518 495.056793 353.302185 END IONS BEGIN IONS TITLE=CCMSLIB00016265821 PEPMASS=630.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nelivaptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3 INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265821 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265821 SCANS=1892 43.011734 75.521637 51.016903 86.078293 53.033237 152.40799 59.007305 262.335327 65.033218 682.803772 66.040535 99.506203 67.049553 107.994682 72.041489 61.53651 76.968651 55.561451 77.034668 9751.067383 77.043503 196.921005 79.013847 249.777481 79.050385 3722.87793 79.056831 89.393509 81.066086 1588.24646 82.037682 90.029419 84.04129 605.536499 86.05603 70.472977 91.051804 1090.357178 92.022858 1974.081543 93.025185 99.783592 94.03875 3726.994385 94.04969 69.09816 95.047043 854.186768 97.062477 467.365967 98.066757 102.414215 105.031837 7406.958984 105.04351 392.463837 105.050156 100.358276 106.043495 56.442081 107.01165 720.162109 107.035797 126.408203 107.047432 41692.746094 107.060623 278.160645 109.063644 29841.351562 109.071945 75.862328 109.077538 156.556488 110.035278 2277.874023 110.041924 66.60878 110.073196 98.910774 121.029053 216.674637 121.039268 57.431515 121.064728 1194.802002 122.036057 24318.689453 122.049911 145.453766 124.052773 56.796993 125.059761 25117.066406 125.074471 155.931519 135.044571 136.299622 135.055984 5241.248047 135.07045 71.288223 137.042068 113.392067 137.060959 10130.446289 151.077271 4342.007324 153.007431 184.289413 153.021774 74.929337 153.057327 128307.070312 153.072205 3181.039062 153.415909 126.905746 153.424805 158.524399 157.100037 636.240845 158.102081 99.704063 166.00914 187.875687 171.017059 129.003479 172.018814 69.739838 185.029694 330.334869 200.80481 54.84338 200.824188 91.347992 200.932205 97.30957 200.97493 61.337852 200.993729 73.628677 201.010895 149.130768 201.017517 140.055176 201.027115 203270.25 201.044525 8718.400391 201.438461 425.799927 201.447281 612.039062 202.013458 68.973175 203.023376 6752.265137 214.044937 66.976074 219.03923 1019.901855 242.045197 160.525146 243.051956 310.886414 244.056381 137.388489 245.0504 101.335762 254.045364 748.865662 255.050156 306.059509 256.037567 132.754761 256.046844 95.354263 257.04483 74.268707 258.077026 141.220215 270.039886 1698.637451 270.077515 101.988739 271.072205 87.382225 271.080688 57.140244 272.03537 190.017761 272.054413 72.23748 286.074341 65.955605 302.06781 106.409386 349.096161 79.23642 365.090271 292.435425 366.090912 88.488663 367.086792 117.439911 373.138702 106.752724 377.079529 61.777889 379.085632 101.198212 380.113434 585.786072 381.10849 61.879837 382.113861 72.788437 392.116302 249.060013 393.085968 103.718422 393.113434 82.666092 394.111938 117.957169 408.109375 1656.577026 410.107208 664.035889 411.111328 169.136551 444.071045 105.850204 444.078186 131.378769 472.068726 7378.187988 472.092285 126.871872 474.068237 2283.262451 602.174805 222.4207 603.173096 79.064705 604.16748 100.059151 604.181335 52.295135 END IONS BEGIN IONS TITLE=CCMSLIB00016265822 PEPMASS=431.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL159363 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(N2CCN(CCc3c(C)n4CCCc5c4c3cc(CC(C)C)c5)CC2)ncc1 INCHI=InChI=1S/C28H38N4/c1-20(2)16-23-18-24-6-5-10-32-22(4)25(26(19-23)28(24)32)8-11-30-12-14-31(15-13-30)27-17-21(3)7-9-29-27/h7,9,17-20H,5-6,8,10-16H2,1-4H3 INCHIAUX=FAFPTRSSYYJGEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265822 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265822 SCANS=1893 56.050205 145.746552 57.070496 50.144127 82.065552 285.692657 92.049789 63.223 92.061287 16.430777 109.07547 215.983856 133.076157 142.91658 134.094742 21.768408 135.082993 122.74482 135.091797 1543.412598 135.100525 141.396118 135.254333 31.20715 159.090439 12.204428 161.107544 956.097961 162.106384 32.142334 182.098557 84.489342 190.133682 1363.060059 191.1306 52.24913 196.111404 165.3965 197.11972 639.324036 198.12735 670.527588 211.136017 512.74176 228.174377 185.024719 254.190063 13040.428711 254.209946 37.782276 254.313553 12.757497 END IONS BEGIN IONS TITLE=CCMSLIB00016265823 PEPMASS=467.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Loteprednol etabonate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3 INCHIAUX=DMKSVUSAATWOCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265823 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265823 SCANS=1894 21.233248 11.0 43.018497 102.0 55.054985 124.0 57.033718 69.0 69.072136 110.0 77.039055 93.0 79.054573 328.0 83.050667 86.0 91.055412 196.0 93.070824 219.0 97.065285 121.0 103.053452 109.0 105.067329 100.0 106.100182 87.0 107.086281 366.0 109.066605 151.0 115.031525 248.0 117.068245 101.0 117.810333 11.0 119.084732 589.0 121.062775 399.0 127.030975 102.0 128.063309 101.0 130.400436 32.0 131.084656 156.0 132.055679 106.0 132.521744 11.0 135.082321 222.0 135.092453 86.0 135.11618 103.0 141.045639 130.0 142.075272 23.0 143.086105 99.0 145.069351 108.0 145.099609 125.0 145.112854 120.0 147.080246 1073.270264 157.102112 361.0 158.071854 136.0 159.080475 501.0 161.133423 110.0 162.105804 118.0 165.054642 94.0 170.935516 13.0 171.079941 910.5 171.108047 54.0 171.626846 53.0 173.096344 155.0 193.076004 78.0 201.926453 11.0 207.058365 67.0 207.11261 86.0 209.092834 65.0 210.104675 105.0 213.070068 77.0 221.097244 119.0 223.106262 216.0 223.112335 256.0 225.125244 82.0 226.201111 11.0 237.126526 327.0 239.151215 97.0 253.153519 72.0 253.161011 97.0 265.158539 1825.0 267.602966 41.0 275.142181 191.0 293.156189 70.0 301.134644 99.0 323.166595 80.0 324.857208 11.0 359.132263 145.0 359.146149 86.0 375.286255 85.0 381.233551 78.0 398.929291 11.0 432.16861 11.0 438.499695 11.0 463.175079 11.0 467.331818 50.0 468.374756 15.0 538.363525 11.0 947.337524 11.0 1183.963379 11.0 1192.251587 148.0 1288.349731 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265824 PEPMASS=517.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLOTICASONE PROPIONATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3 INCHIAUX=MVLBCBPGBUAVJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265824 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265824 SCANS=1895 38.964424 109.0 43.018562 336.0 48.985386 176.0 55.054985 107.0 57.033779 410.0 59.030499 104.0 65.03685 110.0 73.011314 115.0 77.038269 235.0 81.071663 115.0 83.047806 127.0 85.008644 131.0 91.055046 454.171387 91.059906 112.0 93.068932 629.763245 94.040909 86.0 94.972008 140.0 95.085571 261.0 97.066788 107.0 99.04351 108.0 103.053452 105.0 105.071175 459.0 107.058441 105.0 107.085655 1699.0 109.044342 224.0 109.066406 141.0 109.09977 352.25589 111.060326 139.0 111.080193 101.0 115.053185 98.632187 117.070183 342.0 119.086662 676.0 121.064857 4800.32373 121.076752 149.0 123.060135 197.0 125.038994 342.0 125.077194 107.0 127.053993 124.0 129.04808 111.0 129.068634 183.0 131.084976 648.0 133.048401 135.0 133.066208 286.0 135.061157 171.0 135.079346 776.0 137.076096 219.0 139.054657 500.729767 142.079025 103.0 143.045563 179.0 143.061783 599.0 143.072968 115.0 143.084396 199.0 145.063034 117.0 145.067062 102.0 149.075394 322.0 150.060211 111.0 151.092072 512.0 155.085831 204.0 157.064423 110.0 159.075348 108.0 159.082504 102.0 161.055679 123.0 161.061661 103.0 161.095535 188.0 163.057053 117.0 165.070786 100.0 167.054245 134.0 169.065872 103.0 169.082306 132.0 169.099533 123.0 171.081451 1119.841675 173.050888 121.0 173.071548 114.0 175.033783 154.0 177.111588 120.0 179.048187 105.0 179.086853 1434.0 181.08197 120.0 181.103104 118.0 185.057892 147.0 185.096359 201.0 186.062012 273.0 191.086472 127.0 195.058289 159.0 195.119705 126.0 201.013046 213.0 205.065033 1246.481689 209.09964 110.0 211.102997 123.0 217.100449 156.0 222.107269 109.0 223.110748 240.0 223.116837 143.0 225.108749 131.0 229.104019 110.0 231.119614 104.0 235.112244 187.0 237.090927 252.0 237.129272 209.0 239.0905 112.0 239.139084 116.0 245.098221 177.0 247.148254 635.0 249.125488 242.0 251.143509 450.700012 252.102554 124.0 253.12178 171.0 255.134033 128.0 257.131256 166.0 260.118866 687.237305 263.048035 140.0 263.105255 121.0 265.158325 1669.051392 266.104614 72.0 266.173798 110.0 267.13681 187.0 268.15564 94.0 275.143768 2317.900391 275.157898 303.0 276.668335 43.0 277.117859 117.0 281.135162 120.0 286.099854 100.0 293.155792 2388.174316 295.14856 1310.0 295.168396 138.0 299.148315 101.0 303.139832 130.0 304.147644 167.0 307.075226 103.0 311.164825 123.0 312.115814 117.0 313.160034 939.0 315.156769 267.0 321.150085 278.0 323.147278 98.0 360.19165 108.0 377.115814 350.0 417.273468 128.0 429.291595 141.688522 515.307617 154.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265825 PEPMASS=476.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ebrotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) INCHIAUX=ZQHFZHPUZXNPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265825 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265825 SCANS=1896 31.792864 11.0 43.029831 125.0 44.980038 203.0 47.535954 11.0 52.608761 120.0 70.994957 616.23468 71.000999 250.76535 71.006897 78.0 78.834579 11.0 81.068832 146.0 81.254189 12.0 85.053543 67.0 86.004608 199.0 86.007393 145.0 86.013664 77.0 87.04364 107.0 88.02121 298.0 88.773888 11.0 92.391113 11.0 97.065285 164.0 97.247963 11.0 102.000671 11.0 103.031693 182.0 103.477989 11.0 104.991684 101.0 111.045433 97.0 113.016792 6153.624512 113.029228 292.0 113.754524 30.0 114.012642 159.0 118.322304 11.0 119.085434 89.0 121.106133 11.0 121.113045 11.0 122.451088 11.0 136.089172 112.0 138.011505 3934.841553 138.021622 63.0 138.694092 28.0 145.940826 30.0 147.197678 11.0 148.060242 11.0 149.12471 77.0 151.071991 100.0 152.042618 83.0 155.03894 6769.02832 155.981735 51.0 156.062164 17.0 157.034897 101.0 159.120148 77.0 164.451874 11.0 166.537003 11.0 185.817154 11.0 193.08255 86.0 197.266815 11.0 198.015335 183.0 198.893723 11.0 200.033859 72.0 201.00354 27.0 201.346603 11.0 205.042847 84.0 205.076584 27.0 205.990768 11.0 243.060501 70.0 266.496765 20.0 270.366882 11.0 272.550903 11.0 275.084869 82.0 278.704529 11.0 287.434998 11.0 299.102142 93.0 308.601868 11.0 317.953156 11.0 319.026672 58.0 320.18631 11.0 320.939941 89.0 321.035614 14.0 322.943573 107.0 323.129883 50.0 323.203308 25.0 326.433044 11.0 332.914917 114.0 333.324829 11.0 347.94812 97.0 355.92099 80.0 360.358582 11.0 372.941772 138.0 374.18866 30.0 374.938599 174.0 400.81369 11.0 406.917999 102.0 434.952271 223.168762 436.945435 72.0 459.958008 165.0 461.540558 11.0 461.95752 157.0 468.707916 11.0 476.98642 90.0 478.983582 132.0 484.759735 42.0 549.616638 11.0 589.248047 11.0 605.848633 11.0 707.752136 11.0 714.973877 11.0 718.20282 11.0 726.645569 11.0 753.148987 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265826 PEPMASS=534.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DROXINAVIR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C INCHI=InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38) INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265826 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265826 SCANS=1897 41.040077 222.705688 42.034519 42.260849 43.058708 96.602127 44.050503 4400.832031 44.054691 178.08432 44.061527 83.684998 46.029938 69.715981 56.04998 62.528915 58.065853 172.840439 60.045246 92.791046 69.069962 783.802979 71.074371 124.23024 71.086327 49.225384 72.090797 96.364113 82.065277 61.910099 86.086464 78.16198 86.096581 24151.806641 86.108658 144.856018 88.111534 127.525734 91.054115 709.107605 100.112038 1481.584839 105.06971 290.520447 113.107796 37.057919 114.127739 597.721802 115.096283 98.766769 117.070282 111.195976 120.080444 2246.760742 129.069702 1381.735718 129.135773 104.966133 131.0858 990.243896 131.119507 112.918259 134.096848 662.222961 134.102707 57.165977 141.101425 152.677765 146.096298 877.92981 157.133575 6102.845215 157.149063 56.659691 157.1604 34.869205 158.098801 45.366257 160.111771 606.769897 164.106598 995.386536 184.145477 144.194901 185.127777 593.743103 187.085144 69.513107 192.102386 646.427734 216.174606 3388.915771 217.380249 20.240267 232.169159 116.344398 233.174332 35.00983 233.200516 294.155853 234.184204 636.558655 251.211487 9818.810547 251.220551 42.591042 251.236755 21.581858 252.361984 20.245056 253.312592 33.997463 261.194916 358.921082 277.192688 995.934875 287.173157 62.326668 301.191864 60.298607 346.286896 47.317127 348.228973 4460.422852 364.295288 1384.078491 374.280762 67.108124 386.280548 159.149628 417.322052 1396.33606 435.308685 113.23954 435.333069 14958.495117 435.359528 185.983643 435.396606 36.398228 460.333374 64.162453 END IONS BEGIN IONS TITLE=CCMSLIB00016265827 PEPMASS=428.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Panomifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1 INCHI=InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2 INCHIAUX=MHXVDXXARZCVRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265827 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265827 SCANS=1898 39.023426 38.164642 39.023945 126.774857 41.039661 470.549622 42.035027 2188.795898 42.040112 29.257702 43.018974 122.258095 43.055843 289.942383 44.050522 3070.284912 44.055275 73.142723 45.034409 1775.019653 53.038715 84.653969 55.042358 64.917351 56.050083 443.405884 60.044857 458.144287 67.05452 70.886276 68.049995 557.743225 70.05648 51.645374 70.065292 14462.938477 70.072792 138.694962 70.425552 20.210527 70.642548 14.55686 71.064598 79.888008 74.06057 246.557343 82.06559 34.038517 88.075638 15886.399414 88.085564 148.355988 89.057068 22.274706 91.053467 74.319084 96.080574 33.227196 100.112381 17.295374 107.055199 32.526173 127.035385 62.814472 141.051804 119.790428 173.218292 37.475937 196.067184 47.434311 227.065903 415.91684 228.095581 38.75946 228.132751 18.920227 233.055313 26.551071 233.065842 41.375591 234.076843 36.142124 239.066223 50.525887 247.073868 203.121735 249.070129 73.123856 253.101044 53.104141 254.110886 33.936867 255.111862 59.009651 261.088318 81.505043 273.087189 88.502098 275.104095 73.403801 279.118286 102.929581 281.099976 11.273085 283.073364 38.718552 284.098755 23.47398 289.084717 363.127289 297.082642 37.36179 298.132599 172.981857 301.10379 43.893982 307.111969 59.407932 308.111664 37.784359 327.120239 154.908356 327.14212 15.530875 340.110687 58.221111 347.125366 67.819824 350.152985 23.421162 367.131287 185.979172 410.171417 441.039856 428.183746 1364.327148 428.259674 105.50103 END IONS BEGIN IONS TITLE=CCMSLIB00016265828 PEPMASS=358.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6895923 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cn2cc(-c3cc4c(cc3)n3CCN5CCCCC5Cc3n4)ccc2n1 INCHI=InChI=1S/C22H23N5/c1-2-9-25-11-12-27-20-6-4-16(13-19(20)24-22(27)14-18(25)3-1)17-5-7-21-23-8-10-26(21)15-17/h4-8,10,13,15,18H,1-3,9,11-12,14H2 INCHIAUX=HCKNYEGHWWKJLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265828 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265828 SCANS=1899 42.033401 71.003395 55.057499 21.207994 68.049957 14.53986 77.03936 18.059359 81.05545 13.002377 82.065475 257.569824 82.073776 15.455521 108.082611 14.588902 110.096657 604.786438 247.097809 35.86404 248.104202 183.520432 249.115463 122.309364 261.111267 28.816105 275.130402 374.078064 276.128815 16.077892 315.160767 19.760654 330.167389 127.906471 330.173584 106.434586 331.18573 15.477053 358.203156 4728.362305 358.223541 157.408417 358.239929 18.134161 END IONS BEGIN IONS TITLE=CCMSLIB00016265829 PEPMASS=444.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2874455 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1cc2c(cc1)[nH]nc2C=Cc1cn(CCO)nc1)c1c(Cl)cncc1Cl INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27) INCHIAUX=GKJCVYLDJWTWQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265829 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265829 SCANS=1900 45.033962 81.791885 52.030415 123.125221 54.034649 89.057816 68.049309 28.479128 69.044838 315.710999 77.037384 98.498703 79.04055 414.89093 80.049675 462.569366 81.044777 417.55249 92.048531 94.2509 93.04467 802.659119 95.060272 415.964203 103.052437 95.398438 104.048035 43.94841 105.045868 158.479813 106.049477 182.512619 107.036369 450.351379 107.06459 117.156921 115.05732 123.657669 119.060188 320.267059 125.070908 163.111221 130.053528 147.661407 131.048615 369.35675 133.052872 229.359207 134.046066 385.294006 137.070984 306.216278 138.010803 679.866943 140.0065 94.338409 140.026459 276.396606 142.022903 60.404202 142.063797 54.62941 145.039841 139.20015 146.963776 180.640015 147.054092 429.18335 155.060226 101.160065 156.068481 134.745056 159.055908 124.727814 169.077026 378.341522 170.058487 50.975838 171.077744 91.65921 172.062561 151.043655 173.986435 873.240723 174.995529 2142.0625 175.984238 149.989944 176.992508 546.350281 182.070511 113.604515 183.056488 339.355591 184.064117 763.673401 185.0858 53.239799 194.070587 59.71513 196.065186 106.057457 197.071152 1057.207642 199.0746 370.038788 209.059952 442.013885 210.067123 515.92041 210.08902 60.887432 212.08136 1100.107178 222.068192 139.48175 224.068054 343.433105 224.081024 214.596313 225.076752 1167.522095 226.085785 1305.457764 236.069336 57.956402 238.084656 47.509132 239.092392 2865.484619 242.115799 413.422028 243.103073 57.047363 251.093552 184.062424 253.084503 47.964287 269.103729 3668.047607 270.111481 14193.24707 271.139587 129.727264 272.123474 174.693039 444.099365 1094.310059 END IONS BEGIN IONS TITLE=CCMSLIB00016265830 PEPMASS=292.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=zomepirac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1 INCHI=InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265830 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265830 SCANS=1901 74.013512 45.898792 75.022804 270.928619 108.079796 66.681786 110.061462 73.106224 111.000053 3893.858398 112.995651 223.161819 129.010132 675.418396 138.994507 5688.72168 139.005127 1487.023315 140.992111 55.505981 END IONS BEGIN IONS TITLE=CCMSLIB00016265831 PEPMASS=411.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linrodostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1 INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29) INCHIAUX=KRTIYQIPSAGSBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265831 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265831 SCANS=1902 41.038658 177.007355 56.058132 55.79364 67.054298 2551.46582 69.070168 810.519104 77.0383 910.753784 79.054665 549.61731 81.069687 1139.083252 91.05439 3450.195557 93.057404 2612.257568 93.069077 963.642517 95.08551 3014.368652 95.092834 186.128235 97.063171 121.172165 105.069878 828.424744 107.085243 488.952484 109.044571 374.427429 109.101204 1122.674194 117.070686 587.432373 119.085197 530.606934 123.059914 151.076935 124.055801 3435.990723 126.010193 2543.813965 128.00592 310.418884 128.026062 2715.105469 129.055603 90.422462 130.023071 403.538574 130.065857 113.39682 131.072418 428.893829 133.04538 349.853699 135.047745 878.234741 138.070236 110.051292 139.031448 293.82782 140.025314 165.41272 145.098862 130.611725 146.0401 107.336975 148.055527 51969.71875 148.069855 879.266357 150.071289 3796.097656 154.006683 701.441406 154.065231 767.61969 160.055801 5246.918945 166.041977 176.886475 166.067642 147.076935 167.072693 121.119682 168.08046 490.540833 172.055115 704.764404 174.071518 9284.78418 174.083939 201.998566 182.034882 129.084641 183.049606 84.551888 185.062546 815.117798 186.072067 2128.636963 188.087097 3820.801758 198.071228 332.763214 199.077652 404.890472 200.087555 1971.218994 201.095657 127.27475 208.090179 102.008545 212.087936 194.473755 214.103546 622.610962 226.103851 797.923462 228.117615 4004.188477 228.136047 115.128227 229.448441 22.802187 256.149811 2999.405518 284.14447 1776.130249 379.632385 71.844933 411.0466 104.087593 411.085297 28.406052 411.122284 34.082458 411.163635 79481.0625 411.187836 1735.642822 411.909088 73.732605 412.147278 85.197815 412.803223 42.482307 413.547302 13.982903 413.612091 20.388271 414.213745 95.542145 414.249786 22.819284 END IONS BEGIN IONS TITLE=CCMSLIB00016265832 PEPMASS=597.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL309348 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C32H32N6O6/c1-2-41-31-33-27-14-8-13-26(30(39)42-20-43-32(40)44-23-9-4-3-5-10-23)28(27)38(31)19-21-15-17-22(18-16-21)24-11-6-7-12-25(24)29-34-36-37-35-29/h6-8,11-18,23H,2-5,9-10,19-20H2,1H3,(H,34,35,36,37) INCHIAUX=GVAWYNSWBZOFRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265832 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265832 SCANS=1903 39.022808 85.427185 44.04961 465.432861 55.054516 3068.251953 55.065277 52.943352 56.050064 115.678436 77.039047 336.107422 79.054237 334.346283 80.049675 270.461212 83.085884 4418.536621 90.033577 52.233704 96.080002 66.839729 104.049347 73.662415 105.045158 203.363754 116.053497 141.44902 117.045601 78.89061 119.060867 192.175278 119.0849 78.615707 129.044067 190.818939 131.057404 89.468178 133.038483 131.894089 135.055267 109.499283 139.05336 62.128036 140.049683 285.608551 141.06955 129.950699 145.039093 422.413727 147.05542 4022.840576 147.065475 94.591904 151.053604 404.699219 153.070068 1107.038818 155.061279 55.164528 159.054886 73.280617 161.03447 8864.797852 161.04248 145.782333 161.047272 111.516754 161.068863 116.585815 163.053802 203.652603 165.069366 3660.580811 166.063126 98.519142 167.0849 1142.187988 167.090912 118.262787 171.057007 348.388519 173.034546 1411.502441 175.085724 1027.116699 177.056992 277.245941 177.068542 352.984558 178.064987 755.186829 178.077591 4303.935059 179.044785 342.257446 179.09256 153.813004 180.080521 3896.678223 187.05043 1246.151855 189.065338 7931.266602 189.079025 164.414154 191.046021 427.56131 191.08342 199.753296 192.067902 808.256409 192.080673 11906.990234 192.093277 191.491318 193.104919 62.218906 194.084656 350.631561 194.096207 5370.51709 196.074463 119.089912 199.04866 78.897507 203.07312 76.938339 204.077911 86.628052 205.065689 513.747131 205.075485 1110.224976 206.060333 78.646637 206.083084 2431.151367 206.096619 85.996857 206.11084 305.871094 207.076492 1212.06311 207.091324 25259.041016 207.108139 330.710114 208.11171 1224.720093 209.106155 360.440125 210.091156 1139.526855 210.103317 86.880699 217.084885 59.407894 217.091507 65.229408 218.084244 91.302986 218.090988 53.569962 218.096695 848.098816 219.061508 69.928711 219.067169 158.445236 219.079269 69.21582 219.092072 958.037048 220.100067 1333.109863 221.070053 166.415466 221.108749 155.981232 223.122009 229.470306 232.097656 219.929947 233.07106 1602.533569 233.106735 737.137817 233.118607 69.43792 234.084534 54.952351 234.126831 53.995636 234.142807 67.611557 235.097336 1486.442993 235.122574 15338.963867 247.086487 285.797516 249.101151 237.836349 261.102234 661.696655 263.129242 9271.362305 294.104523 56.726627 307.084076 96.08419 308.118561 250.314087 309.100464 1525.314087 310.116089 230.029236 321.10022 109.600327 322.096191 612.096619 322.106903 92.437035 323.128143 217.692719 324.112915 381.327911 325.098907 69.510445 335.102814 109.577583 336.111938 129.822266 336.149139 70.535339 337.09671 2305.7229 338.093567 131.874969 338.105103 17842.056641 338.125214 218.95546 339.091614 91.04493 339.125275 290.141937 349.107819 8147.369629 350.092438 6480.537109 351.158691 237.213577 352.107819 13268.46582 352.128418 140.469528 353.144745 57.882565 365.105103 118.597931 365.13327 73.167511 366.10199 178.461609 366.110962 568.688599 367.093353 52.844604 367.118988 6752.973633 367.143311 170.724594 367.15155 239.27092 368.105164 50.902782 368.145142 83.250221 377.138611 1239.406738 378.124847 297.672852 380.139099 6053.926758 380.158752 70.27494 385.130188 190.676483 393.133575 138.024796 395.126251 236.00589 395.150269 14112.976562 413.162384 932.034485 423.156311 11045.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016265833 PEPMASS=280.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Afurolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1cccc2c1C(=O)OC2 INCHI=InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3 INCHIAUX=NFXPPCYKSAAUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265833 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265833 SCANS=1904 39.02335 299.532654 41.039349 1147.994507 44.049263 113.799881 44.053291 94.699966 51.023506 243.430923 55.017448 153.401443 56.049889 7739.373535 57.069908 8229.349609 58.065289 613.629211 74.060173 1776.624512 75.022697 1301.026489 77.038811 4224.933105 79.05468 1200.086304 89.039169 277.732758 91.054291 2507.583252 92.025864 912.15918 103.017212 1127.226929 103.054398 759.939514 105.03373 1758.452515 105.069878 3948.117676 107.049339 1125.786865 115.054192 2108.10083 117.06974 1679.851929 119.012955 170.165512 119.049263 820.824829 121.029526 106.0 121.065628 271.800781 131.046997 286.178772 133.028427 986.615356 133.064102 974.550415 135.044388 1618.877563 135.077972 102.733376 145.064407 3615.39209 147.044174 393.473999 149.024948 69.365631 151.040482 414.800476 159.043427 462.76828 159.069733 87.133011 161.031708 101.16581 161.060623 216.867294 162.091278 312.7565 163.038818 5115.129395 163.052979 72.33313 163.078186 87.133011 165.054581 288.167023 170.058823 95.966896 176.071716 197.135132 177.053375 452.432129 188.068756 563.801697 189.054184 2407.505371 206.081055 2658.847656 207.065887 191.302139 224.091095 3248.006592 224.111969 44.800785 END IONS BEGIN IONS TITLE=CCMSLIB00016265834 PEPMASS=313.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DOXANTRAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2S(=O)(=O)c2c1ccc(-c1n[nH]nn1)c2 INCHI=InChI=1S/C14H8N4O3S/c19-13-9-3-1-2-4-11(9)22(20,21)12-7-8(5-6-10(12)13)14-15-17-18-16-14/h1-7H,(H,15,16,17,18) INCHIAUX=VIDCTSLIEZMQRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265834 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265834 SCANS=1905 106.028107 71.96254 107.999954 115.226524 109.011703 85.046356 115.054436 276.860321 151.053818 95.093422 171.026062 67.77346 178.063522 115.62178 194.060898 119.164894 222.053375 84.064995 270.021667 2326.19458 288.032471 128.956879 END IONS BEGIN IONS TITLE=CCMSLIB00016265835 PEPMASS=470.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GANDOTINIB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1 INCHI=InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30) INCHIAUX=SQSZANZGUXWJEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265835 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265835 SCANS=1906 42.033886 108.63974 56.049686 317.029114 67.029663 95.019371 68.05043 119.772919 70.065781 672.729858 72.082253 91.450027 80.049019 62.54776 81.04393 142.899338 83.061028 224.856644 88.074936 64.677834 95.059898 56.444424 96.055885 179.342346 97.064423 265.04187 98.05983 140.741074 100.075638 4312.839844 100.084206 34.637085 100.086685 15.36599 108.056763 60.724133 108.069138 56.682053 119.059906 106.242142 120.056572 49.007843 132.05603 109.660362 132.06694 96.098587 133.043518 12.599711 133.076035 106.969345 134.052567 53.824749 134.069977 256.800385 135.048416 59.776737 143.005798 4733.208984 143.017029 33.050339 145.002029 535.368286 145.048523 50.61935 145.061035 152.424454 146.053024 142.370377 146.070953 755.85553 147.08905 32.302864 148.088669 171.329971 155.005646 217.938293 158.070984 76.848907 159.067368 137.870377 160.079849 84.477943 160.08783 151.679031 161.081635 65.753159 162.090897 75.084129 171.075012 85.711586 172.05751 77.205353 172.074631 162.251709 172.085556 57.730549 176.026688 37.111076 185.084366 269.943695 199.084 147.935577 212.09433 88.375946 213.100372 58.165611 214.103882 175.714554 214.109985 109.010185 227.103958 90.538681 228.12001 108.511665 239.102127 291.87262 240.113007 571.800537 242.127716 548.053162 249.059448 108.700447 255.134918 139.575119 276.068176 96.98069 278.084198 288.553925 280.141113 18.498917 288.067413 65.690117 289.074921 16.585876 290.085144 146.053711 303.083282 162.027969 315.078735 110.352974 315.090118 38.075581 317.079956 67.710358 342.09317 469.109558 344.085785 95.656677 344.102692 140.00209 346.113556 50.370335 355.112793 165.13652 356.107971 1090.018433 357.124878 74.406128 358.120544 61.175697 363.11087 135.360229 366.09491 76.310181 368.094604 796.109558 368.107605 348.007751 371.117798 1821.709839 371.131836 102.349442 383.119324 4573.94043 384.03949 30.49165 385.114777 895.731567 385.134399 12397.998047 385.155121 114.870132 386.038788 15.02667 386.108551 40.134571 386.520325 10.942365 392.146576 59.414448 395.116272 26.817984 409.133301 49.889935 423.112427 62.653072 440.145325 39.735466 468.169983 507.176819 468.175354 61.258282 470.122772 56.390602 470.165985 151.336487 470.186981 20065.21875 470.213562 88.857582 470.502167 17.958891 471.13736 45.313251 471.497467 15.116934 471.762695 46.807415 472.204651 49.095341 472.226624 37.182526 472.280853 15.717196 808.304321 11.749991 END IONS BEGIN IONS TITLE=CCMSLIB00016265836 PEPMASS=325.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=348622-88-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1noc(C(CCCC2CCCCC2)CC(=O)NO)n1 INCHI=InChI=1S/C15H24N4O4/c16-13(21)14-17-15(23-19-14)11(9-12(20)18-22)8-4-7-10-5-2-1-3-6-10/h10-11,22H,1-9H2,(H2,16,21)(H,18,20) INCHIAUX=ARJCBSRIPGJMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265836 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265836 SCANS=1907 41.039169 20.042656 44.013462 119.839752 44.017872 10.499736 53.038399 11.216724 55.017517 14.435538 55.054531 146.634827 55.059509 18.3759 67.054077 247.43782 69.008575 47.049881 69.069962 125.347832 70.885658 10.036759 77.038689 18.501078 79.053841 179.623581 81.069763 555.056213 81.073166 34.089176 81.080421 11.602043 82.066078 12.265116 83.08577 44.754414 85.073418 14.360081 86.06002 10.245635 91.053963 109.21627 91.058388 14.288371 93.070168 76.148682 95.085609 265.015594 95.089874 22.853432 97.065468 37.721336 99.08268 23.01763 105.069962 70.483154 107.085747 27.068222 109.100777 28.875441 117.069397 13.745003 119.086449 58.313877 123.0774 10.185309 131.085815 10.782194 133.100677 40.17247 135.118027 36.604668 143.086273 15.484747 145.101837 44.284023 147.117462 84.613457 161.133194 78.44281 179.154831 12.902754 189.128311 11.766382 221.164734 50.773201 END IONS BEGIN IONS TITLE=CCMSLIB00016265837 PEPMASS=533.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLORDIPINE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3 INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265837 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265837 SCANS=1908 70.065506 213.283569 114.091881 1069.958618 489.201599 38.853943 533.218201 158.187347 533.224915 565.235168 END IONS BEGIN IONS TITLE=CCMSLIB00016265838 PEPMASS=549.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLORDIPINE [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3 INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265838 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265838 SCANS=1909 38.963657 319.673157 38.967777 20.960232 40.961643 26.765635 END IONS BEGIN IONS TITLE=CCMSLIB00016265839 PEPMASS=511.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLORDIPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3 INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265839 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265839 SCANS=1910 42.033901 1003.070068 42.041508 46.035629 70.065399 8545.536133 84.080688 3661.355469 86.096832 1079.622314 113.083206 115.980309 113.951584 59.250942 114.091133 100774.726562 266.126099 125.466255 380.146942 369.489716 465.198944 1609.383301 END IONS BEGIN IONS TITLE=CCMSLIB00016265840 PEPMASS=460.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Revizinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CON=C(c1ccccc1)c1cc2c(cc1)NC1=NC(=O)CN1C2)C1CCCCC1 INCHI=InChI=1S/C26H29N5O3/c1-30(21-10-6-3-7-11-21)24(33)17-34-29-25(18-8-4-2-5-9-18)19-12-13-22-20(14-19)15-31-16-23(32)28-26(31)27-22/h2,4-5,8-9,12-14,21H,3,6-7,10-11,15-17H2,1H3,(H,27,28,32) INCHIAUX=VHDUUXNHZLBGHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265840 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265840 SCANS=1911 70.065742 45.573563 77.035324 88.464706 79.053284 36.752079 83.085976 120.060516 103.041428 315.639709 112.11161 54.308552 129.043015 82.080231 130.052338 2246.44458 130.065796 107.028534 143.060745 46.058998 156.054626 291.193329 158.075317 44.923801 159.078812 4714.376465 159.089584 104.523842 185.082275 598.531799 186.068726 63.443222 187.031906 41.842556 187.073837 31747.583984 187.090302 155.180405 187.103226 15.987364 187.470337 10.393668 187.478943 11.207602 187.97818 10.14362 188.070938 15.034223 188.089645 123.807953 188.124908 24.968498 188.142349 37.414303 188.246353 18.535416 189.073822 136.441025 189.080154 10.510776 213.077164 2151.70459 213.093933 40.290279 214.071747 17.32304 232.086533 490.528381 232.106125 67.666351 234.101974 259.278717 234.106674 72.905624 248.080063 72.854973 261.115997 186.015961 289.109406 813.508118 290.110138 123.04084 291.114624 40.566029 291.132568 40.165276 305.103088 1189.68103 305.110657 12.084999 378.15271 51.840748 430.225891 234.935043 460.234772 2861.61084 460.262604 51.676445 462.250671 41.611568 462.669495 12.574767 END IONS BEGIN IONS TITLE=CCMSLIB00016265841 PEPMASS=442.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chymase-IN-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CP(=O)(O)C(C(=O)NC=Cc1cc(F)c(F)cc1)c1csc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26) INCHIAUX=SEXLHAASDZPHOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265841 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265841 SCANS=1912 44.989689 79.971481 62.999794 89.136169 84.08046 28.860229 97.005226 47.834969 109.044807 278.640106 125.014191 44.023468 127.035843 89.170891 133.010345 37.08527 134.018845 378.171295 136.055237 294.830994 139.035294 148.616226 156.062286 1195.659668 156.08345 39.300289 168.987946 279.846039 170.984177 83.740593 174.013901 92.901268 180.988647 86.326523 196.919403 19.395763 196.973343 22.339003 196.982376 1232.032104 197.114716 18.680727 198.978851 30.849129 208.98082 216.353592 210.979324 40.909615 258.974945 586.500061 258.979492 35.268772 260.972168 120.820465 270.10968 14.617353 284.04834 20.357716 286.971313 85.642799 286.979431 33.021061 288.965607 54.513039 311.055054 16.355925 364.039154 22.531204 END IONS BEGIN IONS TITLE=CCMSLIB00016265844 PEPMASS=596.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2113596 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Cn2cc(CCNc3c4ncn(C5OC(C(=O)NC6CC6)C(O)C5O)c4ncn3)c3c2ccc(C)c3)c(C)cc1 INCHI=InChI=1S/C33H37N7O4/c1-18-4-6-20(3)22(12-18)15-39-14-21(24-13-19(2)5-9-25(24)39)10-11-34-30-26-31(36-16-35-30)40(17-37-26)33-28(42)27(41)29(44-33)32(43)38-23-7-8-23/h4-6,9,12-14,16-17,23,27-29,33,41-42H,7-8,10-11,15H2,1-3H3,(H,38,43)(H,34,35,36) INCHIAUX=HBEKNFMTMCSILQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265844 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265844 SCANS=1915 39.023262 143.374207 41.040848 86.123482 58.065395 792.71106 71.011528 33.986309 73.028778 66.038231 79.05304 122.496811 84.044159 445.548981 84.051567 10.870694 85.028587 2452.409424 91.054337 500.413879 98.059875 54.103504 98.062996 68.73069 101.023743 37.540791 104.059853 69.485527 116.069748 34.568398 117.069969 122.718475 119.065239 32.30814 119.085335 30027.228516 119.097511 386.935913 119.829964 12.179695 120.108566 53.126572 131.0849 66.042976 136.061768 1412.993286 144.080933 64.008888 145.100815 301.433167 148.060196 365.714081 156.079941 124.80587 158.081207 31.410477 158.095657 970.13031 170.097107 145.404602 171.099457 69.168663 186.074905 468.633026 236.078644 54.023571 250.157166 48.652527 254.136215 71.957047 276.174835 12395.337891 276.187866 186.076401 276.193817 65.57901 276.207123 37.271408 276.658295 28.355618 277.062622 20.214212 277.193604 65.148209 277.478424 18.950569 279.015015 19.885414 291.139801 66.921516 321.126709 67.894562 411.209656 69.013847 411.229553 14248.286133 412.537964 23.267191 453.242462 310.565582 475.225494 41.520588 483.249512 227.602554 511.244781 1532.455933 511.264374 61.085529 512.252869 150.184067 539.240479 4471.310547 539.266235 34.482159 541.24054 53.558651 543.716675 27.474001 596.125183 12.511075 596.297363 6176.281738 596.353333 16.413256 597.320923 138.898438 598.317444 87.642319 END IONS BEGIN IONS TITLE=CCMSLIB00016265845 PEPMASS=307.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=butacaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3 INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265845 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265845 SCANS=1916 39.022579 184.46669 41.037853 150.451859 44.048901 784.210693 52.159088 65.896194 57.068562 981.327576 57.073433 168.283585 58.064304 4929.413574 58.791759 14.606524 65.038094 1924.991699 65.049103 42.144657 72.080048 437.854279 86.096504 160.999725 92.04866 10947.282227 92.056183 115.66832 100.11158 6662.706055 110.059425 242.708221 114.126472 417.913849 120.005432 27.39706 120.019806 28.619659 120.043465 43858.484375 120.056252 280.924835 120.94957 21.12598 121.247429 16.91095 128.142502 389.65155 132.136993 53.131504 134.096985 104.728195 137.045532 314.432129 142.158737 2998.738525 142.174393 73.886169 170.190521 2638.791992 178.086121 3359.47168 188.200378 1006.853455 307.238983 358.053772 END IONS BEGIN IONS TITLE=CCMSLIB00016265846 PEPMASS=308.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butamirate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1 INCHI=InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3 INCHIAUX=DDVUMDPCZWBYRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265846 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265846 SCANS=1917 39.021458 79.320656 41.037426 81.459373 42.032936 447.878479 44.037613 26.216129 44.048828 11847.380859 44.055981 99.422874 44.473137 14.424006 44.504368 20.436737 45.033165 178.317169 56.048691 56.446262 57.056374 245.948868 65.038055 236.571014 68.048073 53.691559 70.064354 866.462036 72.071922 70.950829 72.079895 17175.757812 72.085159 101.985413 72.089355 150.885208 72.095139 39.487427 73.027718 1391.539307 74.095787 366.810089 84.07914 56.028133 85.087349 123.542625 90.045067 51.982384 91.053261 28416.048828 91.064293 208.651566 91.538643 18.283468 91.608612 24.051506 91.734573 18.848442 92.102028 15.780335 98.095642 221.49556 100.067375 53.751919 100.074562 219.428955 100.092819 39.801464 100.111343 36271.261719 100.119888 159.216965 100.123711 94.608528 100.129799 20.981277 100.716873 23.784906 101.031792 15.329993 101.108871 35.14912 101.156067 14.024052 101.190056 14.918214 101.214424 14.318942 105.03273 377.611786 114.090546 15.715496 116.106956 156.105179 117.067764 91.54995 118.040367 235.337662 119.08503 3096.381104 144.13913 262.015076 149.059509 168.772232 160.133942 158.509399 162.066162 274.743164 162.149628 177.155136 191.106827 4259.09375 308.222198 2710.403076 END IONS BEGIN IONS TITLE=CCMSLIB00016265847 PEPMASS=473.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pacritinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1 INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31) INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265847 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265847 SCANS=1918 54.032791 109.343971 55.053616 346.118317 56.049191 405.229767 68.048393 244.941788 69.05661 2396.863037 69.069649 112.322708 82.064461 1399.046021 84.079933 845.440308 96.07991 4023.915039 98.095871 2231.308594 98.10498 89.290314 133.063721 82.734207 288.11084 74.103958 316.143585 997.435364 328.145721 40.453026 332.141235 36.134453 376.168304 77.841385 385.206421 103.440262 386.193604 81.193123 401.195496 171.451019 404.197418 276.542603 405.194794 114.363403 455.237274 31.4835 455.249878 48.739796 473.255219 3583.779541 473.27417 150.387817 474.282349 59.495853 475.328888 216.974258 END IONS BEGIN IONS TITLE=CCMSLIB00016265848 PEPMASS=408.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=628690-75-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1c(F)c2ncc(-c3cc(-c4c(C#N)cc(F)cc4)c(F)cc3)n2cc1 INCHI=InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3 INCHIAUX=SJMMDWXJSSJHOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265848 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265848 SCANS=1919 65.038124 41.176182 76.017822 80.366867 83.027748 30.519135 92.046951 32.486855 96.023476 191.412872 110.039001 78.646927 114.036034 40.563225 131.05957 129.92984 201.051102 381.202332 208.054642 65.748901 226.044067 25.006376 226.055496 15.723889 228.061966 373.821869 228.07019 38.575581 238.050201 56.59425 238.076233 22.712078 239.051956 77.489746 254.062973 61.709663 330.083588 71.382797 331.090851 353.124695 345.098389 43.189022 345.107513 1720.060913 345.120544 48.908077 346.101929 164.362473 346.118591 37.356411 350.09021 6794.053711 350.107727 75.613037 350.117126 23.877441 351.106384 42.939762 351.167999 16.359573 364.106354 30.416279 373.1026 302.614899 374.111084 513.164856 375.095886 19.688623 375.130554 34.017906 388.125366 171.870712 390.121704 371.952271 392.100281 303.304749 393.109375 3484.907959 394.096405 46.312229 407.933777 11.175771 408.086975 42.641499 408.13269 34371.667969 408.156708 346.425629 408.217987 24.381638 408.648438 41.518185 408.720215 13.175445 408.732941 26.963343 409.077545 31.760826 409.108521 17.613697 409.172791 19.81778 409.317383 10.788426 409.381744 15.459108 409.443848 13.415652 409.55484 18.073685 409.608215 11.514969 409.705658 14.554734 409.728638 17.756968 409.775085 19.5669 409.926086 10.959696 END IONS BEGIN IONS TITLE=CCMSLIB00016265849 PEPMASS=625.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PPL-100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40) INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265849 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265849 SCANS=1920 43.017731 208.86113 57.069336 249.478302 72.080597 168.506378 76.038368 164.4384 79.054047 99.172966 81.068893 2689.466309 84.079384 468.441528 86.096359 332.548401 91.053749 529.295776 92.048714 1297.368652 95.083946 101.462128 96.081413 258.471832 97.064087 109.579575 98.095856 5143.521484 99.079781 332.193054 99.095062 59.281006 105.032791 264.314453 108.044197 1577.596558 110.095215 107.766319 115.053978 176.866806 115.075195 87.733513 116.106689 3595.625732 118.064812 219.072388 119.048004 86.495918 121.064064 44.17141 123.040512 71.8452 123.079117 77.184441 125.108261 88.23539 126.092537 192.682053 126.128349 132.023788 129.067474 73.73597 141.100952 139.136917 143.116043 137.567764 149.095474 48.219509 153.102295 191.086685 154.158539 252.908859 156.011017 3412.603027 167.086243 2476.468506 170.154221 578.554077 172.170624 1121.171753 178.078568 153.70874 179.0858 5713.352539 179.102005 59.486412 181.169067 341.080719 194.095612 186.870483 196.112473 966.05127 199.181366 1820.841064 199.198181 55.248142 210.127426 572.480286 211.111008 2517.297119 222.092163 2194.579346 253.157562 49.459431 254.117355 7247.826172 293.172058 45.253098 295.149658 84.137772 315.184387 26.862104 344.200073 784.172974 347.173645 178.176254 349.171204 45.068085 365.185944 84.264183 379.203491 534.503296 397.209412 52.551167 420.256348 118.243736 438.276886 119.411179 452.293457 649.01709 470.30246 1094.659912 470.333282 54.94408 565.370483 36.911713 626.322754 66.457657 626.407471 50.605061 END IONS BEGIN IONS TITLE=CCMSLIB00016265850 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Firocoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265850 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265850 SCANS=1921 43.061695 23.275938 55.053535 64.090851 67.05352 42.515747 69.032509 40.051407 69.068909 85.031868 81.068405 51.345001 95.046814 54.049213 END IONS BEGIN IONS TITLE=CCMSLIB00016265851 PEPMASS=357.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pioglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265851 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265851 SCANS=1922 43.017769 57.993992 77.038025 903.569763 79.053108 2097.411865 91.052559 127.739594 92.048805 256.801666 93.056503 743.153625 104.049522 172.05452 105.056496 137.461441 106.064644 2833.172363 107.049683 68.484917 118.065247 1197.827881 119.072479 27710.453125 119.083496 163.764297 119.931381 13.72883 120.068634 318.599823 121.087257 1518.924438 121.106514 187.163559 124.073563 312.38623 134.032379 91.18615 134.074783 43.940369 134.082092 70.04882 134.095856 67594.796875 134.109406 491.778839 134.441193 16.102121 134.687775 18.704721 134.735748 16.277191 135.118286 133.522949 135.193741 35.646046 135.303787 14.268961 135.342941 15.659367 135.565338 24.749123 240.137482 394.613525 241.145096 659.950134 253.147568 162.103683 286.128143 224.573624 357.126862 13724.658203 358.309631 25.473825 END IONS BEGIN IONS TITLE=CCMSLIB00016265852 PEPMASS=440.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lestaurtinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31) INCHIAUX=UIARLYUEJFELEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265852 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265852 SCANS=1923 43.01754 267.592682 57.033989 42.289646 61.029335 31.637194 69.068459 33.688244 71.047844 73.411682 80.947189 20.595491 81.032318 44.801659 99.043457 176.550613 107.08519 39.969707 111.043839 55.90218 123.081215 67.743828 193.083557 17.139984 207.105011 26.653183 209.075409 29.500439 268.097839 237.546967 268.107849 38.240997 269.107208 1433.693726 269.145477 12.845856 282.10788 30.378565 283.082123 19.698761 283.104034 19.235292 283.10968 43.451126 295.118286 43.117878 295.123444 233.515244 310.088379 22.349298 310.096863 285.291718 310.103729 51.515419 311.09726 12.672851 311.105682 1013.083862 311.117889 10.11804 311.135254 12.647132 312.112946 2336.197754 312.122711 72.417816 313.102417 24.140903 323.113159 10.27962 324.113708 47.2155 337.123474 122.325432 338.128235 643.241089 338.138672 76.413315 351.138733 14.103327 354.130981 11.513778 354.138184 68.18206 362.13092 37.817234 364.109863 42.788471 366.128876 15.409384 367.129608 37.49641 367.144592 568.409607 367.161682 45.367706 376.142212 43.154823 378.122009 77.285896 379.141113 59.098648 379.146729 21.808193 381.124725 17.241304 392.139496 46.855335 396.137695 58.667084 397.154846 1258.1698 397.176697 42.429733 398.144135 54.870499 404.142944 54.230511 409.13916 53.970219 410.149567 1264.11792 411.133545 89.337936 411.144928 17.936611 412.169434 16.913738 440.161194 3233.863525 440.193878 41.02953 442.173401 40.18034 END IONS BEGIN IONS TITLE=CCMSLIB00016265854 PEPMASS=490.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW-493838 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1nnc(C2OC(n3cnc4c(Nc5c(F)cc(Cl)cc5)ncnc43)C(O)C2O)o1 INCHI=InChI=1S/C21H21ClFN7O4/c1-21(2,3)20-29-28-18(34-20)15-13(31)14(32)19(33-15)30-8-26-12-16(24-7-25-17(12)30)27-11-5-4-9(22)6-10(11)23/h4-8,13-15,19,31-32H,1-3H3,(H,24,25,27) INCHIAUX=ZQYJPMPXQLNTPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265854 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265854 SCANS=1925 57.042587 15.482662 57.069233 286.0961 82.03743 22.75038 82.064079 56.338905 94.039749 472.887512 97.039764 98.982185 99.090981 154.139114 113.03405 48.800816 119.035324 299.189392 125.034111 250.875793 127.086838 64.495842 144.001404 18.048038 145.00853 130.343933 153.101913 133.856079 169.098022 304.364655 169.106339 54.695736 171.01358 24.610836 181.098602 86.464645 182.060059 28.587492 209.069153 245.227341 209.092636 66.309036 210.080872 92.745468 227.102417 308.775055 228.06926 155.761383 244.037399 398.899506 246.036636 47.798054 264.044556 23477.375 264.064331 142.21138 264.891571 21.191669 265.028351 19.094862 265.693207 11.065823 266.056091 27.896164 267.040741 41.30048 490.128448 48.516842 490.14447 187.205994 END IONS BEGIN IONS TITLE=CCMSLIB00016265855 PEPMASS=527.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Itriglumide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1 INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38) INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265855 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265855 SCANS=1926 120.079521 569.19397 129.069199 3762.066406 129.076324 93.438202 140.142975 38003.65625 148.074814 7379.867188 155.048721 233.119095 157.064499 14806.765625 172.075668 562.250916 174.05629 185.420975 181.065018 17402.638672 190.085892 4791.404297 199.075821 2504.432861 310.120667 535.942749 370.144623 4827.223633 388.155365 7707.588379 END IONS BEGIN IONS TITLE=CCMSLIB00016265856 PEPMASS=549.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Itriglumide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1 INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38) INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265856 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265856 SCANS=1927 21.61034 11.0 25.58967 11.0 48.223358 11.0 289.168518 11.0 309.193939 2063.0 309.26178 96.0 309.358459 49.0 327.205566 69.0 410.137115 412.718567 490.267395 81.0 507.183228 83.0 514.203674 11.0 531.259766 12.0 549.105591 68.0 549.223389 69.0 549.273926 4709.809082 550.880981 34.0 551.1427 65.0 551.290222 85.0 552.378601 23.0 910.318665 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265857 PEPMASS=532.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=177469-96-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1 INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40) INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265857 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265857 SCANS=1928 35.997707 40.476025 67.053452 424.898651 69.068504 1359.45105 77.037483 2071.89917 79.052986 4466.165039 81.069313 2387.145996 91.053314 4499.179199 93.069252 1106.915771 103.053543 16450.822266 103.07251 97.402824 104.060585 618.135803 104.9925 20.369007 105.069267 52481.46875 106.081612 108.780289 117.068665 898.476257 120.080154 1399.890503 121.064148 14784.320312 122.074944 158.783066 129.069412 1205.493042 131.048859 3697.536133 131.084915 1150.291138 136.075378 276.180328 136.083847 98.166206 138.352936 13.377461 141.068237 140.873291 143.084976 906.991882 146.059143 254.898651 148.074844 3599.599609 148.084503 219.98233 171.11673 6400.699707 173.133255 2686.282227 196.09996 2458.711182 199.112076 2655.110107 207.115631 290.313995 209.107559 6453.952637 216.137527 618.667725 226.130539 89.078873 286.145447 161.980316 287.155975 174.36055 299.154205 19668.980469 299.1745 257.608521 299.395691 22.281677 299.825226 35.290131 336.196716 46.46479 367.217529 23296.642578 367.23938 237.889816 368.172729 42.273224 395.212494 3458.820312 412.239471 11376.658203 413.535309 33.17466 515.267639 1890.922485 515.317932 54.270443 532.296509 19971.197266 532.324585 75.808434 END IONS BEGIN IONS TITLE=CCMSLIB00016265858 PEPMASS=554.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=177469-96-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1 INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40) INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265858 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265858 SCANS=1929 40.886753 11.0 45.30233 11.0 83.53994 11.0 94.311409 11.0 114.062401 90.0 118.052017 11.0 123.085808 144.0 125.496918 11.0 157.592377 11.0 178.647324 11.0 186.335983 20.0 260.404297 11.0 425.155334 55.0 435.201385 51.0 470.063019 11.0 508.648651 11.0 544.93634 11.0 554.285645 297.376617 554.310852 48.0 557.651245 12.0 558.500916 39.0 602.351807 11.0 608.132202 11.0 610.53595 11.0 650.360901 11.0 742.249451 11.0 948.409668 11.0 967.718628 11.0 1048.120117 11.0 1286.688965 11.0 1286.846802 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265859 PEPMASS=413.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ametantrone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12 INCHI=InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2 INCHIAUX=FFGSXKJJVBXWCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265859 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265859 SCANS=1930 70.064796 336.715485 88.076103 1287.745361 251.075684 63.79068 251.085327 109.847191 265.096313 157.577957 291.115906 200.582977 END IONS BEGIN IONS TITLE=CCMSLIB00016265860 PEPMASS=384.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nibentan free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 INCHI=InChI=1S/C22H29N3O3/c1-3-24(4-2)17-9-8-12-21(18-10-6-5-7-11-18)23-22(26)19-13-15-20(16-14-19)25(27)28/h5-7,10-11,13-16,21H,3-4,8-9,12,17H2,1-2H3,(H,23,26) INCHIAUX=YRFYIORBFFGPPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265860 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265860 SCANS=1931 44.013241 71.190338 44.050022 488.646667 46.064976 296.770264 56.049446 748.52417 58.065037 1793.537598 61.402073 48.706882 65.039284 200.440323 67.054115 916.416626 70.064995 489.519257 72.08046 1178.379883 74.096596 1904.84436 77.038551 97.403587 78.046654 47.511341 84.080574 609.166992 86.096291 6323.208008 86.105476 82.495041 90.942093 48.168625 91.042763 32.871941 91.053925 16762.427734 91.065887 148.252792 91.998924 20.947216 92.025429 1209.431152 92.031334 183.661255 98.096291 193.856186 99.103706 474.802673 103.055748 304.699585 104.025673 905.808044 104.031509 23.742186 105.07 1645.856689 105.075264 141.331696 105.101135 55.59882 109.05307 70.122871 110.095406 54.010292 112.112495 124.04763 114.128029 66.74472 115.054016 1560.744507 117.069847 10302.805664 117.079063 107.079247 118.082733 19.585539 119.085182 200.132248 120.020958 835.637878 121.052246 285.869141 123.602036 11.025348 124.040855 65.0756 126.127655 49.865479 128.061157 405.619446 130.077316 1393.996948 143.086411 469.281433 143.102509 10.633862 145.101288 2963.256592 150.018692 2150.858887 150.0354 70.932495 167.044769 519.937805 179.045181 55.338978 188.143295 51.614201 190.159302 321.489288 218.176682 43.925835 218.190262 21455.177734 218.199432 86.72821 218.209946 70.060349 218.590912 38.265564 218.91391 13.833403 218.93306 45.998817 219.037827 12.008124 219.147598 23.456398 219.21228 27.691307 220.939316 12.013321 222.006866 19.783119 255.07811 114.905304 311.13504 33.867371 312.143829 25.701313 338.233948 71.731888 382.215851 49.275578 384.227905 6013.77832 384.250031 105.278862 385.980377 10.695603 END IONS BEGIN IONS TITLE=CCMSLIB00016265861 PEPMASS=421.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5F3YJ6HQ2J [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1c(OC(C)C)ccc(C(=O)Nc2cc(Cl)c3CCNCc3c2Cl)c1 INCHI=InChI=1S/C21H22Cl2N2O3/c1-11(2)28-19-5-4-13(8-15(19)12(3)26)21(27)25-18-9-17(22)14-6-7-24-10-16(14)20(18)23/h4-5,8-9,11,24H,6-7,10H2,1-3H3,(H,25,27) INCHIAUX=QLVXLDYLQRPQFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265861 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265861 SCANS=1932 41.039448 93.970451 43.018753 35.375126 43.054817 61.854069 67.020157 72.906044 77.038803 401.894257 79.054718 351.366119 89.038811 264.089966 107.048851 697.250916 116.049683 54.230129 117.033669 213.637375 119.049339 68.217667 121.027184 155.69986 135.04451 253.381699 137.061066 189.098892 145.028107 3595.969482 145.039566 214.503693 145.044937 66.094612 145.076981 93.892944 146.082855 330.729279 147.044891 119.762726 153.033829 285.1604 163.039047 22204.068359 163.051849 189.293579 163.064377 31.250034 163.07338 30.480247 163.257217 29.728844 164.354233 13.345461 164.548843 11.675767 181.052917 350.869446 187.023926 21.472109 188.002686 1811.990723 188.011169 32.512352 188.020538 51.157131 189.999283 306.664917 200.001541 137.142563 217.029541 877.015808 219.025406 175.941833 240.991974 24.218525 307.117188 61.777153 308.11673 84.478745 316.076447 107.216141 325.063721 19.839413 326.073608 68.050507 327.068817 26.340532 337.04715 49.726868 343.073303 37.032684 343.085266 964.815491 344.091553 88.527634 350.018402 51.765949 350.033997 3825.544434 350.050781 20.984224 350.066803 51.703411 351.045258 55.636726 352.021149 49.151131 352.032043 822.99884 361.041199 27.763447 361.050934 156.883469 379.060669 7885.042969 379.079498 85.482178 379.09668 102.569908 380.050171 42.548946 381.094482 53.820446 END IONS BEGIN IONS TITLE=CCMSLIB00016265862 PEPMASS=306.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sertraline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3 INCHIAUX=VGKDLMBJGBXTGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265862 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265862 SCANS=1933 65.037727 127.495712 72.983154 63.150833 77.038811 81.504768 89.038719 508.00058 91.054123 2520.627197 98.999687 428.828033 103.054657 146.155441 115.055077 303.576263 122.999153 3072.398193 127.053879 493.6091 128.061737 1772.105469 128.073074 60.456264 129.069794 8517.107422 132.960159 495.618896 155.061142 117.637253 158.976105 37943.472656 158.985931 253.34111 158.992523 137.332443 159.000656 21.232948 159.911011 42.226326 160.973145 3738.81665 160.990204 12.210249 162.024384 443.061798 196.992844 565.224182 205.098694 69.098831 205.103989 228.307114 240.068604 356.974152 245.996857 40.741528 247.009125 66.461906 275.038239 860.484436 END IONS BEGIN IONS TITLE=CCMSLIB00016265863 PEPMASS=451.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vanoxerine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265863 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265863 SCANS=1934 56.049728 60.303291 67.041008 17.813 70.065079 397.569824 84.079308 48.241562 91.054413 107.766045 97.074715 58.145603 98.076241 36.562183 98.084084 84.847618 100.075317 232.570267 101.079994 37.663754 105.068932 22.767027 113.109207 70.662476 114.112259 31.605181 128.093536 69.302452 167.67424 11.664517 170.052002 158.915298 171.056961 39.072083 177.050354 123.794823 183.060364 9279.783203 183.070511 86.259521 183.076324 114.27446 184.161896 11.788424 188.042831 84.130814 189.045639 37.479076 201.051529 1308.558472 201.060699 49.131454 201.07077 48.170109 202.051376 184.91423 202.065811 15.365409 202.074753 50.550499 202.150742 49.530819 202.616913 30.708647 202.856201 22.081059 202.957764 11.844107 203.020233 16.005011 203.027344 22.721216 203.038971 40.060539 203.066818 56528.914062 203.075272 102.866653 203.084457 421.975525 203.151062 15.140208 203.481842 32.309105 203.490326 31.730396 203.866226 15.899628 203.927917 12.371107 204.04895 20.476898 204.091248 18.494118 204.103943 27.739574 204.155914 28.377895 204.171783 50.787914 204.194901 10.318718 204.207932 18.218536 204.240601 15.311532 204.267899 24.232752 204.329163 14.128798 204.35144 12.289834 204.387726 17.947788 204.450592 18.600321 204.537094 18.132345 204.874084 13.151528 204.898041 12.576735 204.927689 13.333443 205.067841 16.741489 205.15654 11.62489 205.611679 10.133307 206.016739 24.136444 217.1698 87.071587 247.179489 442.225494 247.192291 48.060928 END IONS BEGIN IONS TITLE=CCMSLIB00016265864 PEPMASS=545.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-Cl-IB-Meca [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C1OC(n2cnc3c(NCc4cc(I)ccc4)nc(Cl)nc32)C(O)C1O INCHI=InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25) INCHIAUX=IPSYPUKKXMNCNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265864 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265864 SCANS=1935 43.017857 46.646362 56.049957 33.996025 57.033463 246.606903 58.028755 585.671753 61.028053 26.098814 71.013191 48.553959 72.044746 29.731649 73.027405 37.883015 83.01358 23.493732 84.046028 28.450075 85.014244 40.537758 85.028366 4939.10498 85.037025 60.394547 90.045746 165.670731 96.043564 57.996094 97.064301 24.895826 101.022995 100.359146 103.039536 113.543648 114.055168 58.179134 118.048378 24.214336 129.017868 17.441057 142.050232 82.451195 160.060455 675.150879 160.069611 33.033585 182.022537 15.302411 197.078659 15.301332 209.075928 12.497256 216.942322 33.859329 216.950699 1528.074951 216.957108 32.477386 216.971146 32.993145 216.978561 28.380953 217.960403 43.905823 221.117889 11.817362 223.08699 26.168173 349.988556 29.801386 385.950439 63.107758 385.967377 5620.271484 385.986511 77.928062 387.963837 2004.542114 422.973969 36.496639 426.96402 12.57868 426.972504 28.433134 427.977112 191.690842 429.960175 15.437367 455.970337 15.229379 455.977051 22.148642 457.988037 48.83353 467.974976 54.272011 477.964325 14.498032 485.983398 196.178391 487.981628 123.171623 509.001099 39.792248 513.973083 19.688278 527.009888 43.315727 545.007141 47.233593 545.012024 26.693066 545.020081 416.087769 546.027588 62.034142 546.037781 28.946613 547.018616 139.194412 547.030884 18.735838 END IONS BEGIN IONS TITLE=CCMSLIB00016265865 PEPMASS=311.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ANILOPAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)CCN(CCc1ccc(N)cc1)C(C)C2 INCHI=InChI=1S/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12-22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3 INCHIAUX=GNCHTURXQMPGMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265865 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265865 SCANS=1936 42.034389 810.705872 54.033577 485.036682 65.038254 249.642975 67.053383 266.835083 77.038513 4432.28418 79.054283 942.653809 80.049416 785.625671 80.061607 81.670151 91.0541 2047.096436 92.048981 1136.05896 93.05722 4080.414551 93.069824 2982.014893 95.051285 116.064789 102.047104 543.411011 103.054344 13874.216797 103.066383 243.684219 105.048271 96.155014 118.065178 2504.801514 120.069305 156.72905 120.080872 82521.953125 120.094048 897.176697 120.398804 10.502945 120.777382 11.502945 120.937088 22.952879 121.035545 45.308571 121.067528 60.793842 121.128021 17.041231 121.202362 21.473494 121.262878 43.047123 121.296608 26.029451 121.380501 29.976439 121.585648 16.467604 122.313225 16.538286 175.110672 124.62075 311.211517 902.643311 END IONS BEGIN IONS TITLE=CCMSLIB00016265866 PEPMASS=424.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL129877 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1 INCHI=InChI=1S/C23H25N3O5/c24-22(26-7-9-30-10-8-26)16-1-3-17(4-2-16)23(29)25-19-5-6-20-18(13-19)11-15(14-31-20)12-21(27)28/h1-6,13,15,24H,7-12,14H2,(H,25,29)(H,27,28) INCHIAUX=LOLMVTRGQZKBHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265866 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265866 SCANS=1937 41.026337 93.59079 42.034363 195.485062 44.049561 464.193542 45.034115 172.688019 55.017525 96.720505 70.065392 2425.965576 86.059303 319.363434 88.07576 3506.189697 102.034286 226.146835 117.070381 159.677414 130.028748 4223.467773 132.045135 306.218994 145.064697 391.434601 146.082581 84.34491 149.058517 74.135849 160.071869 151.914078 190.112793 229.265381 291.114471 253.53038 319.110474 480.84848 338.151855 309.97287 406.173981 259.571259 424.168121 88.183678 424.186737 19648.896484 425.480652 33.856201 END IONS BEGIN IONS TITLE=CCMSLIB00016265867 PEPMASS=330.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UFIPRAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2 INCHI=InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) INCHIAUX=XURCIPRUUASYLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265867 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265867 SCANS=1938 51.022774 340.93988 65.038239 1333.218994 77.038414 9717.646484 77.047722 146.850082 78.046501 461.490448 79.054108 1401.519165 79.058365 257.936096 80.050217 329.296112 91.054436 5479.999023 92.049118 527.218872 93.069786 12309.838867 93.077477 165.273788 93.083038 100.697754 94.041077 1090.333862 104.049423 253.942184 105.045181 355.778748 105.069992 64.381134 106.053566 317.879852 106.065483 515.683411 108.080292 967.346252 117.05938 99.983192 118.065575 1064.169434 120.080772 16752.980469 121.07798 288.568237 122.060471 174.756042 122.097298 907.798218 134.047287 3963.049805 134.058563 298.35965 135.068008 776.410645 136.075684 7321.797363 137.084763 275.957764 148.075363 560.405273 149.07074 9883.939453 149.084656 321.770325 150.091248 10082.033203 162.072876 79.474396 165.011307 48.117809 165.022461 148.940369 166.016434 74.404861 166.032074 2773.696777 180.03421 218.669403 180.04863 180.26358 181.043259 443.919128 182.063065 18340.542969 182.079697 135.128265 182.710251 22.132359 182.806702 50.953239 183.058243 200.710861 267.137604 148.072571 281.117004 230.331192 282.123444 907.537781 296.137299 392.867584 297.146881 2267.82373 298.104828 132.186676 298.153107 129.421722 315.09906 51.033092 315.10675 167.268494 330.127319 1128.981567 END IONS BEGIN IONS TITLE=CCMSLIB00016265868 PEPMASS=469.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rofleponide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3 INCHIAUX=IXTCZMJQGGONPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265868 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265868 SCANS=1939 43.017822 31.799957 55.017967 116.560127 55.053406 47.23761 67.053917 76.672943 69.033562 143.775742 69.069962 116.617683 71.04628 61.090229 77.038918 55.713158 79.054626 195.916885 81.07 215.808945 91.053879 209.573547 93.06881 247.112579 95.047966 97.751595 95.084656 130.328217 97.064392 133.360687 101.038818 338.493683 105.070442 148.613464 107.084312 83.018784 109.065208 177.810242 117.07093 110.438461 117.08345 12.214034 119.08416 22.674446 121.06562 429.093994 123.043854 53.603073 123.06086 82.539505 125.075294 53.592979 129.066544 137.324005 131.085556 150.223053 133.065506 40.346771 135.080399 156.40448 137.061234 93.606049 137.075989 52.427368 139.054489 158.033691 141.071014 142.031906 143.085007 185.094543 145.066147 68.421417 147.082535 29.626713 149.075958 83.258705 155.084335 199.670883 157.065506 57.725227 157.100281 132.731506 159.079422 187.402756 161.093201 97.712273 163.075531 21.157566 163.11113 51.851185 167.068451 56.68544 171.080704 91.492043 173.094421 76.393379 179.086334 93.36097 181.101288 116.992775 183.116531 121.705658 187.07486 76.017593 187.112534 61.173744 191.12468 69.145737 195.118805 87.701454 197.134201 38.186943 199.092331 225.609238 199.101196 32.980892 205.102936 34.780384 207.080933 83.317207 207.116989 48.862068 209.134506 27.405087 211.110779 24.68379 215.106461 43.553074 217.101044 96.646187 223.104095 32.92062 223.11235 78.996284 223.150391 53.479023 237.128235 84.440506 239.102814 37.473404 243.115311 43.426689 245.132462 30.347525 251.142822 62.611824 255.137131 103.262581 261.124146 27.739264 263.143311 126.539734 266.125244 13.609874 269.116058 65.96637 269.136017 22.912401 273.13092 65.832733 273.165985 22.75239 275.141357 84.360909 283.13385 43.968048 283.146393 35.327557 289.138092 68.538315 293.138336 32.605766 293.1586 54.801689 299.144379 39.054203 301.140259 69.600853 301.159668 241.362259 313.157471 40.975086 315.140228 24.620817 331.167267 60.299721 333.150909 64.833473 341.155426 185.588074 377.177948 146.651917 469.234589 83.360275 469.240601 1418.700806 END IONS BEGIN IONS TITLE=CCMSLIB00016265869 PEPMASS=529.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1197958-12-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1 INCHI=InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31) INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265869 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265869 SCANS=1940 55.055809 111.977608 77.015442 385.363281 136.030609 119.852089 154.044632 141.313797 158.059113 78.529167 170.072662 375.318207 178.123215 104.506775 179.03363 202.443741 185.08075 380.623169 188.107208 574.811157 195.067551 206.52475 221.086136 101.748962 255.044418 215.238052 262.099365 93.408073 297.065948 172.085159 340.149353 93.121094 376.128601 85.430466 388.129974 165.686203 391.108063 162.470551 399.089874 110.596352 416.164673 289.779938 418.181519 536.475525 423.116302 96.358864 424.106659 279.199951 430.11908 631.553528 435.174103 190.475815 439.095825 67.896873 440.107483 285.281982 448.188873 845.338501 449.210388 110.421623 452.142426 1529.172729 453.131256 140.800537 456.135345 4629.14502 456.163055 98.479958 469.141754 715.643372 484.070831 36.116673 484.16626 21430.564453 485.195282 120.426041 494.258057 469.829926 529.224976 7314.018066 END IONS BEGIN IONS TITLE=CCMSLIB00016265870 PEPMASS=363.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosphenytoin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O INCHI=InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23) INCHIAUX=XWLUWCNOOVRFPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265870 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265870 SCANS=1941 56.012894 715.472717 56.0214 29.949636 65.045013 105.747192 77.037048 141.757523 77.046585 38.948936 91.053986 10373.304688 91.063942 88.362938 91.479401 14.047182 91.48774 14.889582 104.049614 784.326111 105.034744 300.614746 116.049561 326.736908 165.069473 192.68985 172.735962 33.028267 180.079361 167.692596 194.096146 2507.754883 208.074677 2356.894775 237.10231 1439.485962 END IONS BEGIN IONS TITLE=CCMSLIB00016265871 PEPMASS=297.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160446 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2nc3c(cc2)OCC(=O)N3C)cc(C#N)c(=O)[nH]1 INCHI=InChI=1S/C15H12N4O3/c1-8-10(5-9(6-16)15(21)17-8)11-3-4-12-14(18-11)19(2)13(20)7-22-12/h3-5H,7H2,1-2H3,(H,17,21) INCHIAUX=SRYNQYRRGKGVOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265871 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265871 SCANS=1942 80.048965 82.091476 104.050255 54.708721 108.047462 30.957455 116.049484 58.063347 127.040413 91.695808 128.050385 140.239685 140.046814 76.272713 143.059219 79.730247 153.045334 134.200302 154.041092 36.543915 158.04924 74.023735 158.056122 57.299454 168.064651 37.680363 169.038834 87.715363 171.055588 78.210587 173.068451 57.063313 180.056885 91.96917 182.069153 83.90435 199.073807 77.144554 209.058594 71.498627 215.081131 76.546394 221.081757 46.239243 226.084045 52.987541 228.077957 49.993568 236.068405 113.1987 251.092911 77.24231 252.076004 97.121223 269.103424 244.936508 279.086792 496.387909 280.075867 31.007359 297.097809 2160.689453 297.120361 48.037376 END IONS BEGIN IONS TITLE=CCMSLIB00016265873 PEPMASS=372.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ecabapide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1 INCHI=InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24) INCHIAUX=JTAGHJPZEDNHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265873 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265873 SCANS=1944 58.028912 1539.419922 59.016735 16.014513 65.037979 200.247879 72.045082 110.569397 77.038544 696.163879 78.03376 96.09269 79.053955 1156.147949 91.054543 825.307861 92.049026 217.535355 92.066193 25.286638 93.068176 157.021286 94.064705 464.236877 94.077278 16.765486 95.049057 198.920456 97.053864 57.77898 103.017616 147.11142 103.054298 493.33316 103.058876 80.625359 104.049744 1227.570557 104.062271 194.316696 105.035263 70.501495 105.062805 62.65416 105.070862 1708.270386 106.06517 6679.258789 106.079521 31.157763 107.049042 297.530487 107.084503 59.065807 118.041084 177.493149 118.065193 465.785797 118.583511 32.156525 119.048592 658.413208 120.044228 187.935577 120.082123 47.763599 121.06485 294.417999 122.059258 135.648178 123.044106 85.724335 130.064621 57.195202 131.049591 179.985107 132.044083 3603.197266 132.056717 134.239273 133.055603 37.830765 133.064896 719.587585 133.075409 120.667267 134.059906 2563.515381 134.072418 914.32312 135.044678 619.367493 135.074051 42.610851 135.091904 123.179657 135.101852 32.148659 136.053665 66.52729 136.075424 64.057976 137.057678 144.343109 137.095428 77.91465 138.071533 41.314243 145.076492 134.608475 146.06221 141.780884 148.051773 341.809845 148.063492 156.75647 148.075882 1251.479126 149.93985 13.481615 150.06723 3761.042969 150.088257 30.352392 151.075531 2332.259766 151.088638 84.587967 160.039001 23.499964 160.047501 72.567184 161.070999 52.610737 162.066284 38.620518 162.0793 77.002853 162.088882 115.131363 163.075821 270.216888 163.086365 13657.668945 163.101089 17.221395 163.116287 30.34334 165.069824 69.374428 165.079529 104.610161 165.090866 11103.368164 165.104935 64.048035 166.024796 12.554318 169.102509 34.796566 177.064728 147.376343 180.101624 1989.042847 182.116974 168.333954 190.084534 184.960663 191.069672 96.419113 193.065521 74.202515 195.079117 107.581863 209.097321 92.709373 224.10614 98.081581 225.090668 122.650581 235.096313 44.15654 236.100891 40.283234 236.10704 92.882774 240.108475 70.439774 240.115036 752.022827 252.103134 106.452415 263.118927 15.985929 264.103851 37.593811 266.080902 57.99921 266.114685 23.21504 268.133057 362.745209 281.105286 279.265228 295.142914 819.456848 295.149475 74.678902 296.116638 71.635666 296.128296 4742.180664 311.140869 39.639099 313.156433 862.482117 314.150848 62.72271 323.138214 74.11985 340.160706 14.083587 340.168427 143.266937 341.150024 1047.615601 354.184784 57.373817 END IONS BEGIN IONS TITLE=CCMSLIB00016265874 PEPMASS=408.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ciforadenant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24) INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265874 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265874 SCANS=1945 39.023109 73.55497 41.038628 235.476227 43.018925 155.452896 43.054432 107.955124 51.022793 64.663284 53.037422 58.656113 65.038658 177.244843 69.0336 1302.002075 69.039398 23.919783 70.041687 134.965683 71.048927 521.225464 77.038315 1074.265991 78.034042 240.588455 79.054085 1228.992554 81.06897 180.88858 85.031502 56.263119 91.054092 104.055878 92.049461 598.179688 92.052589 20.19347 93.057541 1023.736633 93.068794 37.547283 95.0494 115.696266 104.049957 679.631409 105.044044 96.769112 105.057167 2852.114502 105.069992 36.384693 106.065231 3754.365479 106.076347 14.287128 107.072845 3949.725098 108.045517 154.983505 108.082191 84.072594 117.058678 186.094879 118.051376 139.784912 119.037544 23.830721 119.059464 201.412766 119.073288 260.971893 120.043533 172.703293 120.07589 16.368313 120.081085 611.575867 121.076889 130.957336 122.059875 3748.709717 122.067337 145.641754 123.067711 757.78894 128.047195 42.502495 130.065414 59.211723 131.073257 298.64032 132.043304 94.549919 132.080505 689.796692 134.060532 110.521629 134.071442 53.889252 134.09584 360.901794 135.067291 316.482697 142.065201 115.117264 144.056412 65.891663 144.078857 128.038025 145.050735 57.457733 146.060028 82.663521 146.069107 26.728325 146.096634 97.129059 148.076172 1467.526123 150.091858 36.252899 156.058807 65.998672 156.080292 260.193817 158.07045 50.570709 159.055893 145.30722 161.056229 55.98127 162.091446 181.337509 162.098602 45.767502 164.082352 110.258766 166.477249 18.043903 169.073059 28.60314 170.058563 43.511448 171.070023 91.056854 174.066238 136.820068 178.062225 125.649582 184.075806 293.273041 187.060654 88.325043 188.069427 1971.731567 190.087891 44.96064 192.101364 334.849121 193.109741 2433.251221 194.07309 38.843807 195.093781 104.860146 201.076904 316.425079 201.089142 22.360456 206.068619 74.561028 207.079987 319.967987 212.094284 54.361168 217.070663 77.12014 222.076035 101.041374 222.086609 26.807833 222.096054 116.701645 226.095749 18.536564 233.072098 94.607254 233.08226 49.428074 236.092682 37.566158 236.103165 22.492306 237.100876 50.232208 238.109253 110.749466 240.114243 58.260338 247.087891 63.429607 248.092651 885.891724 248.10611 16.80183 249.100922 1073.114868 250.097855 871.268921 250.116974 88.853638 252.087341 31.425505 253.094849 44.317726 264.098145 46.031414 264.125977 123.846825 265.109222 274.394196 266.09137 75.608795 267.10791 143.646118 268.10675 69.671928 268.118042 333.178345 274.107117 246.167755 275.092346 109.415451 276.084778 249.374252 277.108368 25.574482 280.120178 55.530045 283.119141 83.765694 292.092468 10.229123 292.118896 1086.011353 310.129791 555.537781 336.146606 115.690971 338.147736 95.287315 338.159088 150.731598 353.156891 50.298893 380.174103 352.930145 END IONS BEGIN IONS TITLE=CCMSLIB00016265875 PEPMASS=495.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UK-157147 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3 INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265875 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265875 SCANS=1946 65.038925 42.699783 149.03215 642.112976 149.039352 39.692024 353.073364 52.255028 353.082031 605.413269 355.059998 56.497799 369.076721 146.745941 495.11499 237.39003 495.124603 35.181179 END IONS BEGIN IONS TITLE=CCMSLIB00016265876 PEPMASS=473.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UK-157147 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3 INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265876 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265876 SCANS=1947 43.019424 77.980637 55.018047 90.764671 59.049583 98.765709 65.038673 101.747383 91.053673 86.930847 93.033188 1015.604797 98.036385 345.900208 99.055435 213.880783 127.050056 29184.154297 127.062874 169.336212 127.282669 32.654354 127.927017 23.852751 128.044083 25.665022 128.415665 24.930513 131.05011 158.670456 132.057739 349.628662 133.064667 753.481934 146.074463 61.295761 147.079193 359.59079 156.995804 269.802734 163.074158 67.978539 172.085236 50.274864 211.041733 201.121979 263.03595 129.5327 289.051331 141.027191 290.05896 30.142393 305.084076 1141.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016265877 PEPMASS=374.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YAP20R43KH [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(CCCC2SCC(=O)N2CCC2(O)CCCCC2)cc1 INCHI=InChI=1S/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25) INCHIAUX=BCZCFHAXZSPKAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265877 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265877 SCANS=1948 41.039318 34.434265 55.056206 61.573433 67.054138 517.00592 69.071083 51.95863 81.070053 58.708988 88.021599 45.572777 102.001053 20.365313 105.068359 47.316929 107.048134 44.278591 107.084541 25.650551 109.100716 222.301422 116.015846 102.038979 119.048714 55.993515 124.115005 36.390713 128.063339 20.886993 129.070892 93.117218 131.049927 201.775467 131.085739 148.030701 143.084885 24.963423 145.064026 62.443485 175.077408 33.22591 204.102921 127.814674 248.075256 236.223358 260.068024 38.73753 260.074799 906.430481 260.08078 32.443123 278.084961 112.907051 END IONS BEGIN IONS TITLE=CCMSLIB00016265879 PEPMASS=392.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YAP20R43KH [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(CCCC2SCC(=O)N2CCC2(O)CCCCC2)cc1 INCHI=InChI=1S/C21H29NO4S/c23-18-15-27-19(22(18)14-13-21(26)11-2-1-3-12-21)6-4-5-16-7-9-17(10-8-16)20(24)25/h7-10,19,26H,1-6,11-15H2,(H,24,25) INCHIAUX=BCZCFHAXZSPKAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265879 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265879 SCANS=1950 41.03883 69.318893 43.055805 77.785568 55.054169 126.215485 56.049664 66.949013 67.054054 4315.545898 67.061508 112.699371 69.07 40.325016 74.006065 252.119675 79.053154 184.796951 81.070198 736.931702 88.021523 179.314117 91.054413 496.639587 97.011208 79.202675 102.00087 147.532486 105.069496 191.652008 106.031128 68.733315 107.08577 339.9328 109.101456 2096.563721 114.038582 111.694489 115.05471 140.940048 116.016441 714.781433 117.069466 193.912979 117.074318 55.443024 119.048546 513.56311 124.112373 109.902565 128.01619 192.826218 128.060699 79.060432 129.069687 342.955597 131.049026 1477.138062 131.08606 505.014404 135.044098 278.982788 141.0681 68.327637 143.083862 237.825867 145.064758 1092.786865 149.05983 146.684174 155.04863 107.662529 155.08551 83.266418 157.063843 209.116959 159.081223 82.923195 173.059296 65.712624 175.076111 220.901611 186.091354 97.114174 203.052872 37.623749 204.100403 424.928528 205.031219 128.179016 231.048584 66.987129 232.07933 51.833061 247.149689 167.85582 248.07428 1731.504883 249.071747 54.55759 250.089493 167.815506 253.158417 73.172623 260.073517 7121.154785 260.090057 94.818748 261.042694 48.051884 262.067261 211.424606 262.091064 66.933243 265.16037 283.246796 266.081696 135.930725 266.088409 85.586731 278.08429 1183.424683 300.194794 165.805008 338.163147 102.762352 356.168762 342.367645 374.17984 322.525635 END IONS BEGIN IONS TITLE=CCMSLIB00016265880 PEPMASS=343.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIMU-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3C)c2ccccc21 INCHI=InChI=1S/C19H26N4O2/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,12-15H,8-11H2,1-3H3,(H,20,24) INCHIAUX=AFOFVIBWSLOHFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265880 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265880 SCANS=1951 42.034424 315.552277 43.056641 25.872488 44.049728 388.743317 55.054508 281.652802 56.049274 516.384644 58.065121 1148.156128 65.039635 306.927551 67.054352 2543.071045 68.050064 538.267517 69.070442 166.688538 70.028969 303.968384 70.064789 432.048157 75.055939 87.196198 77.038322 3116.68042 79.053932 235.432144 80.049545 261.706909 81.069855 223.787598 82.028511 325.521271 82.065063 678.381836 84.044441 1338.080811 84.080566 291.309479 85.039215 79.740814 91.054024 4201.307617 93.056778 75.466087 93.069633 9105.763672 93.07901 180.181915 93.885414 25.41048 94.065514 80.302132 95.049896 24.84903 95.08535 680.428406 96.081749 191.027176 98.09594 3527.050781 98.109459 22.643785 105.04335 88.811989 108.08065 581.102783 108.916328 10.227977 109.980179 86.642296 110.059685 594.124084 110.095467 179.763657 118.064201 212.980743 122.097031 244.064377 124.111893 2646.291748 135.055069 1054.899536 167.041992 23.833492 167.065491 92.219353 167.117569 81316.257812 167.13356 819.486206 167.482773 20.163418 167.800522 43.702988 167.855164 20.344824 167.976074 36.122917 168.109451 102.476906 168.688232 17.83041 168.723297 11.126555 177.102219 561.461243 343.207367 97.106255 343.216919 106.19738 344.210938 51.660374 344.283142 13.105227 END IONS BEGIN IONS TITLE=CCMSLIB00016265881 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flunitrazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CN=C(c2ccccc2F)c2c1ccc([N+](=O)[O-])c2 INCHI=InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 INCHIAUX=PPTYJKAXVCCBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265881 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265881 SCANS=1952 53.038513 25.722889 58.028187 159.968887 65.037682 49.139122 74.63414 30.339407 77.038101 34.45232 78.046455 64.399269 79.041763 28.083847 89.037666 145.856186 90.045937 353.144806 104.04953 345.945007 106.065575 90.125259 109.044739 421.351807 116.050285 122.194962 118.064308 753.450134 119.060867 31.714752 119.07251 798.374207 122.039223 88.71582 123.024712 46.82 129.043808 49.464779 131.060379 23.202204 132.043213 56.690971 133.044693 42.895348 133.054306 21.952225 134.037994 64.687096 134.057938 54.530422 137.096115 14.979368 143.06073 188.379883 145.050827 16.282223 147.06749 355.834106 157.038925 27.903028 163.056046 34.142471 164.06073 56.965599 165.066833 418.56604 170.052231 376.595123 174.057556 150.021042 179.071991 70.995857 183.05925 554.117859 184.067596 75.250267 190.064575 126.382095 191.044968 126.830406 192.07901 160.30661 193.062973 28.120846 196.067978 42.85891 197.062668 430.396027 198.061234 44.077923 204.079269 44.014347 205.076065 220.557129 207.090118 19.928045 210.07222 430.002533 211.067657 87.495415 211.078812 966.529968 214.069427 18.181581 216.058853 13.179493 219.090576 237.827408 221.104904 142.631775 221.110931 131.768906 222.071548 50.980865 223.073212 50.581062 224.074234 182.074524 227.098495 244.455582 228.078918 22.859552 228.085266 241.329422 228.09729 26.300737 238.092957 54.071659 239.098267 1242.742554 239.107895 53.39394 239.122192 39.493023 240.063019 16.802988 240.070496 201.445663 255.091812 154.382141 256.124023 39.301968 257.071381 321.297791 267.092255 296.147003 268.100525 12733.725586 268.120667 72.914879 268.425812 24.510078 269.093231 89.141251 270.064453 202.665344 283.085358 104.859138 285.088013 70.362595 286.099182 968.639404 314.093201 7367.060059 314.115997 136.132431 314.136169 15.183987 315.336365 22.774349 END IONS BEGIN IONS TITLE=CCMSLIB00016265882 PEPMASS=332.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=6NBE5XL6CN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1c(C2CCCCC2)ccc(C=CCN2CCCCCC2)c1 INCHI=InChI=1S/C21H30ClN/c22-21-17-18(9-8-16-23-14-6-1-2-7-15-23)12-13-20(21)19-10-4-3-5-11-19/h8-9,12-13,17,19H,1-7,10-11,14-16H2 INCHIAUX=SSWKIOQXEOLZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265882 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265882 SCANS=1953 38.015518 308.669128 39.022762 1811.180786 41.038525 1390.840942 44.048813 118.241974 55.023251 136.955093 55.05444 76459.109375 55.063442 1529.177246 55.269909 266.868073 55.274422 250.550018 55.533295 12.484877 81.068947 146.379471 83.085213 33334.511719 83.095444 161.173279 83.099663 77.807442 98.096626 2331.98584 100.111465 317.367615 115.054199 8836.895508 116.061852 14715.1875 116.071762 279.882721 125.014175 260.563751 128.061905 98.788269 130.078369 191.380402 143.059921 736.659119 149.014404 624.328247 151.030884 35219.089844 151.046082 120.511642 153.027893 2556.300049 163.030502 244.543518 165.046585 375.167542 332.213318 321.458344 END IONS BEGIN IONS TITLE=CCMSLIB00016265883 PEPMASS=470.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-724714 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)NCC=Cc1cc2c(Nc3cc(C)c(Oc4cnc(C)cc4)cc3)ncnc2cc1 INCHI=InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32) INCHIAUX=LLVZBTWPGQVVLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265883 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265883 SCANS=1954 115.054604 349.019409 142.064743 489.839172 156.067673 134.811844 246.102219 206.289185 272.117279 590.733215 273.125519 1290.429321 275.142212 68.331512 289.139008 82.379295 289.147003 66.078644 317.140045 108.943748 355.155304 158.61824 369.172943 425.875427 381.171326 3195.491943 470.221252 810.191589 END IONS BEGIN IONS TITLE=CCMSLIB00016265884 PEPMASS=394.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ecabapide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1 INCHI=InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24) INCHIAUX=JTAGHJPZEDNHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265884 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265884 SCANS=1955 186.071121 32.127052 394.173065 1662.083496 395.163696 21.175499 395.178955 214.693649 END IONS BEGIN IONS TITLE=CCMSLIB00016265885 PEPMASS=586.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosamprenavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32) INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265885 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265885 SCANS=1956 41.039745 39.609917 43.054455 291.324219 44.049473 96.63913 57.043526 24.05468 57.069881 143.366638 61.040295 29.827383 65.038864 139.694794 65.043129 47.782734 71.049194 1463.026855 71.058479 48.581543 72.080048 59.225819 74.096535 80.948982 80.047531 48.195755 80.962288 13.921849 84.081131 132.095688 86.024979 26.703657 86.096252 1037.136597 86.10154 73.713333 87.092537 24.937056 91.054016 376.163879 92.049324 5432.179199 92.060677 50.943512 97.038795 71.42646 98.095436 146.484299 98.982376 41.950047 100.111603 79.293266 105.069672 162.730103 107.996475 31.218185 108.044273 4715.469727 109.040657 29.961056 109.999092 26.094707 113.107559 50.32766 115.050774 42.660564 117.070084 16.699457 120.080315 740.991211 127.123314 12.235456 128.048782 48.799343 129.069641 1489.695312 131.076416 54.403107 131.085739 363.557373 134.097168 60.718037 139.075317 11.164051 140.015213 75.322929 142.087738 23.283382 144.081467 77.349014 146.059525 214.541901 146.096359 346.675629 153.10051 18.877928 155.999115 29.705521 156.011063 9149.991211 156.024933 117.609482 156.030411 54.854572 156.723328 10.684864 156.841278 11.656241 158.006775 224.56546 166.064392 12.209702 172.076416 129.013733 189.103409 884.932983 190.083755 14.72989 200.14241 77.136848 202.159256 545.496155 217.170029 73.008766 229.097183 52.209026 231.098251 27.826536 234.111801 90.622421 241.098999 504.296814 242.098358 20.536905 243.14772 10.474732 245.164871 2381.103027 245.173599 56.312248 246.159286 10.460381 255.114136 56.912548 261.159088 752.133179 261.166626 78.249268 262.155396 35.554317 275.082397 20.210289 325.122284 30.753084 325.131012 56.542957 357.164886 146.676544 374.189575 83.853691 400.167053 68.230675 418.176147 79.679214 418.18042 431.542358 END IONS BEGIN IONS TITLE=CCMSLIB00016265886 PEPMASS=608.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosamprenavir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32) INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265886 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265886 SCANS=1957 26.83535 11.0 75.837242 11.0 92.353165 65.0 95.082314 72.0 108.043724 247.0 125.096428 126.0 131.084579 107.0 140.898254 11.0 141.103409 83.0 146.097076 219.0 151.118286 131.0 156.011597 591.047974 156.018036 234.952011 172.072906 108.0 174.888351 11.0 193.084793 83.0 241.098373 81.0 245.166077 89.0 252.125107 88.0 256.095856 74.0 261.162262 263.0 264.138123 36.0 282.107758 99.0 296.116241 87.0 307.124664 97.0 350.089874 88.0 357.161621 214.0 357.989044 28.0 396.17337 33.0 418.175415 98.0 422.148132 106.0 440.162262 263.0 442.173157 125.0 510.205597 222.0 522.140442 24.0 528.212402 34.0 529.230835 98.0 608.135864 76.0 608.186218 78.0 741.720398 11.0 805.806641 11.0 1137.600464 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265887 PEPMASS=350.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BEFLOXATONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1 INCHI=InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3 INCHIAUX=IALVDLPLCLFBCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265887 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265887 SCANS=1958 29.449823 20.145792 39.022396 69.05056 41.038857 252.473846 43.017433 37.403633 43.054832 24.737226 45.033867 160.52655 51.004353 179.405899 53.038803 30.796919 55.017429 35.414867 56.025684 92.180626 57.034172 247.104858 57.28056 10.48141 59.030464 231.346817 59.048851 50.479649 59.052685 35.972282 65.038452 252.751633 67.055534 16.873533 71.049072 1300.921387 77.038467 494.877045 78.032799 235.886246 79.041237 23.228323 79.05471 63.046707 93.033989 133.712891 93.053711 59.516411 93.071159 26.160109 94.041206 1436.16333 94.047714 50.452415 94.064766 52.218674 95.042732 56.351421 103.054329 149.568436 104.049011 825.833191 104.066292 26.060308 106.065613 72.045296 107.04908 40.769833 108.045784 89.39576 109.026329 41.321529 111.044022 16.888189 117.057182 23.843563 118.065125 124.726524 120.044319 487.2034 120.058205 29.618464 120.081024 61.934662 121.037506 30.025345 121.052132 1296.396484 121.065651 50.142433 121.101913 11.49755 122.05352 17.457796 122.059959 2936.519287 122.071228 74.955193 122.076477 48.262997 122.412758 18.178808 123.05603 35.285675 127.036964 109.095619 130.064575 128.75441 131.047363 44.331963 133.044693 42.893337 133.051346 153.904831 133.064957 15.326794 136.075455 84.557426 137.09198 11.060349 146.059814 591.071594 149.079895 32.384796 153.051285 17.300123 161.080856 43.144058 182.052551 35.252083 190.064697 77.375381 210.072937 55.998287 220.070648 58.888592 223.086212 16.308937 230.076767 57.441826 246.072311 97.577263 248.089325 1176.253662 249.089355 50.14222 261.098114 34.479572 274.106049 450.750336 306.134064 32.206032 END IONS BEGIN IONS TITLE=CCMSLIB00016265888 PEPMASS=372.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BEFLOXATONE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1 INCHI=InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3 INCHIAUX=IALVDLPLCLFBCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265888 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265888 SCANS=1959 43.018585 54.274502 61.010376 123.172913 120.9972 231.306137 END IONS BEGIN IONS TITLE=CCMSLIB00016265889 PEPMASS=499.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CFI-402257 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1 INCHI=InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35) INCHIAUX=PMQUGSPFUBGJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265889 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265889 SCANS=1960 39.023411 63.415371 43.018265 243.668976 77.038124 98.082985 79.053345 196.587952 81.069695 1323.009888 96.04393 845.032104 96.049889 28.372622 99.079277 24.325542 120.057991 63.697361 140.047775 87.070724 157.074814 61.688591 160.053024 21.481804 167.059799 127.651169 167.072006 45.982029 171.07843 88.402039 194.070312 31.871416 204.081512 60.671623 221.085083 18.482273 222.101791 149.786987 226.060333 51.168186 249.113098 384.724152 277.108337 297.610138 316.118439 210.374161 343.107971 66.558907 344.114075 64.939774 384.143829 409.338928 384.153687 67.239014 396.178558 41.699772 414.18869 56.719196 414.193817 144.919464 424.175659 262.967896 442.149506 46.538418 442.170288 99.614334 442.187561 25301.492188 442.210999 92.423859 442.218964 30.898222 442.282257 15.241492 443.166779 29.228477 443.20874 16.951443 443.420868 35.783722 443.497742 27.947424 443.627808 30.074295 443.718658 20.947489 444.188934 156.981766 444.541565 21.133394 445.042603 13.236285 499.24173 36.143703 END IONS BEGIN IONS TITLE=CCMSLIB00016265890 PEPMASS=521.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CFI-402257 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1 INCHI=InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35) INCHIAUX=PMQUGSPFUBGJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265890 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265890 SCANS=1961 521.22583 253.39003 521.231873 185.466904 521.259155 32.621803 522.226562 16.537531 523.249939 32.126362 END IONS BEGIN IONS TITLE=CCMSLIB00016265892 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Efaproxiral [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265892 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265892 SCANS=1963 22.297157 26.0 23.608555 11.0 53.047665 124.0 59.049339 487.0 69.033897 94.0 77.038277 313.0 79.054764 246.0 81.057236 134.0 81.06855 105.0 87.041931 34.0 90.322304 11.0 91.053688 219.0 105.070747 431.843903 105.074745 350.312347 106.065521 669.0 106.925041 114.0 107.048706 4967.336914 107.072571 4706.04541 107.079834 246.954468 107.637604 12.0 107.836494 25.0 108.303452 37.0 108.565132 27.0 109.210861 26.0 121.087379 238.0 122.096245 5045.912109 122.11058 81.0 122.546593 32.0 123.079201 94.0 133.077316 121.0 134.095688 101.0 147.081177 114.0 147.962738 29.0 148.02388 37.0 162.487885 11.0 201.012527 11.0 226.123291 117.0 238.120193 78.0 256.123505 114.0 256.133667 2450.0 256.158691 12.0 256.928467 27.0 257.011566 25.0 257.141754 130.774796 257.502777 12.0 258.552307 14.0 262.608795 11.0 296.164886 133.0 297.550385 13.0 310.287079 11.0 314.773956 11.0 423.249268 11.0 585.829895 11.0 820.874512 11.0 861.81781 11.0 955.062439 11.0 1071.112915 11.0 1272.835205 11.0 1288.527954 11.0 1294.533569 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265893 PEPMASS=553.361 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gilteritinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1 INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34) INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265893 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265893 SCANS=1964 50.094154 10.656188 55.053783 195.89621 83.048683 1702.82312 135.068192 108.100685 164.080627 59.369301 204.111877 70.152451 220.109222 63.878342 329.17215 582.13269 352.173187 188.850906 352.18338 96.049896 354.189789 328.681305 364.174774 72.393723 367.183929 74.585854 369.20575 93.056465 370.20993 404.11734 380.216309 68.190628 382.186615 497.688385 388.213989 77.764267 390.193817 183.480927 392.206268 238.414307 398.206055 182.330017 406.2229 1185.771362 408.221161 95.666321 408.239899 258.377991 410.237885 91.326492 418.222321 1461.657104 419.721954 13.400372 434.220215 35.262115 436.234772 3237.361572 436.260956 54.232929 453.261139 10735.744141 453.28479 138.980286 455.770691 33.053005 506.32254 419.227112 536.336304 499.486755 553.363464 437.661957 END IONS BEGIN IONS TITLE=CCMSLIB00016265894 PEPMASS=357.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=U-69593 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1 INCHI=InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3 INCHIAUX=PGZRDDYTKFZSFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265894 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265894 SCANS=1965 24.484022 54.823498 41.03878 246.620377 43.018093 305.148773 43.054817 343.923126 55.017269 183.663879 55.023666 79.352684 55.054237 278.531586 56.050743 100.83506 57.034161 171.122421 65.039307 407.531525 67.054253 5325.908203 69.033813 1473.451538 69.070473 103.811142 71.049095 4702.056152 71.05851 109.898674 77.038574 256.135651 79.055107 757.111328 79.060867 115.737617 81.069908 664.966125 82.064476 108.052414 83.048805 409.974976 84.081017 109.402893 91.04599 106.874977 91.054024 15599.742188 91.062523 121.290459 91.067871 15.722558 91.529579 11.215411 92.274139 30.701628 93.069603 2596.274658 94.064117 153.014999 95.048943 4059.741699 95.085411 1817.813965 96.080849 372.829407 97.065468 758.02356 98.060333 96.57724 104.063179 131.711075 107.085258 357.991882 109.064812 293.682495 109.088417 1369.366333 109.100922 875.477417 117.07103 131.913422 119.085464 1061.269653 122.095932 1134.813965 132.079971 158.215637 135.103851 168.330719 137.095734 9807.688477 137.120682 82.107933 149.11882 137.923813 150.090683 2471.328857 150.127258 536.191833 168.13829 16218.603516 168.151657 52.031796 169.134689 138.27092 200.142212 256.164154 208.16806 154.347809 255.134033 84.406708 286.179657 27097.576172 286.201294 171.630798 288.353333 39.136147 357.256256 51.894012 END IONS BEGIN IONS TITLE=CCMSLIB00016265895 PEPMASS=454.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cenerimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(OCC(O)CO)c(C)cc(-c2noc(-c3cc(C4CCCC4)nc(OC)c3)n2)c1 INCHI=InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3 INCHIAUX=KJKKMMMRWISKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265895 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265895 SCANS=1966 66.009117 99.892059 69.070137 208.870667 77.039749 119.927711 79.054451 504.837952 81.033051 242.137451 81.070503 656.962158 91.054031 1388.382935 93.068665 444.102783 96.045944 364.800354 96.080719 1665.5177 104.049461 3633.689453 104.060394 96.661911 105.069435 404.268738 106.064865 704.227905 107.050003 103.784119 108.043594 201.662903 110.096886 666.322083 115.054657 919.698303 116.04911 519.399048 117.057014 920.141357 117.06958 1277.690796 119.084938 951.763 120.044746 752.839539 120.091118 57.380871 122.061813 257.159821 128.063049 69.957214 131.072601 99.532578 134.058594 449.559052 134.096283 1608.39978 136.076172 465.651581 144.080948 832.747253 145.064133 274.730804 145.08873 912.914185 148.075363 525.782043 154.065079 166.583481 162.091446 1141.809937 176.107178 1002.949219 177.042816 25.669043 177.093262 67.693466 177.102264 174.583481 177.114883 155706.203125 177.13121 2563.365967 177.320206 43.410378 177.502213 181.382843 177.509903 310.613953 177.87999 35.431767 177.986649 29.769855 178.064148 17.467421 178.088089 59.619129 178.159653 102.461273 178.176346 12.330956 178.440598 16.91345 178.560211 29.115072 178.643478 19.92058 178.857651 20.47455 179.009613 34.568233 179.023621 34.093681 190.107483 66.417503 204.101593 1962.854004 210.109268 24.941971 219.116074 92.913452 336.170197 85.538727 351.196045 327.110626 352.19812 120.409393 378.179199 224.042664 381.202576 281.108917 392.197296 226.468399 426.236511 469.488525 436.214691 167.231125 454.234039 39997.808594 454.843872 37.194492 455.257629 187.554962 456.06134 20.877796 456.532227 18.546841 458.059204 23.380871 1149.697876 10.776985 END IONS BEGIN IONS TITLE=CCMSLIB00016265896 PEPMASS=385.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosphenytoin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O INCHI=InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23) INCHIAUX=XWLUWCNOOVRFPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265896 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265896 SCANS=1967 91.054016 1513.549683 91.058693 236.328094 120.966843 215.97316 121.777054 24.553951 194.095261 228.172668 208.075806 368.459137 237.101013 183.125473 275.075684 288.50705 END IONS BEGIN IONS TITLE=CCMSLIB00016265898 PEPMASS=426.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=domperidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1 INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265898 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265898 SCANS=1969 39.0214 175.281433 56.051697 61.431393 70.065247 114.796532 84.081398 546.005737 92.049141 89.267914 93.05262 141.737091 98.096672 620.403076 119.020012 37.771328 119.060127 8753.794922 119.069366 51.319275 119.073914 38.158859 124.111458 138.735565 134.04744 361.708832 147.010284 63.465481 147.037674 102.595322 147.055054 37828.589844 147.069427 397.349274 147.091873 28.30118 148.242584 16.548904 171.0495 94.829865 171.966644 30.228651 175.086441 39895.839844 175.103867 352.446899 176.180679 10.24629 176.319305 25.448229 176.673691 18.074274 207.032623 165.720749 209.029724 62.180733 235.063766 718.773926 252.090668 632.875793 252.102036 148.269028 256.144684 424.048523 258.160217 377.914185 292.119141 106.820274 426.169464 7767.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016265899 PEPMASS=410.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cerlapirdine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCOc1cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc2cc1 INCHI=InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24) INCHIAUX=NXQGEDVQXVTCDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265899 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265899 SCANS=1970 36.684856 28.005575 38.020863 58.690342 39.023022 64.707123 42.034298 1167.803833 42.041321 46.600971 43.055611 48.305843 44.049751 1754.599487 44.054695 52.448082 46.065636 460.538544 54.033146 75.610344 55.017281 141.916519 56.049507 1065.08313 57.925468 15.352132 58.02293 113.318588 58.04007 118.934052 58.057125 73.437515 58.065273 54221.550781 58.074516 900.037903 58.129494 14.60479 58.286705 112.871506 58.291737 65.519356 58.412296 13.057015 58.622147 14.307535 58.712181 18.006021 59.063801 287.997375 63.023808 100.84832 67.030045 49.786064 70.065346 103.618645 71.072998 2432.949951 71.081223 61.045242 75.446152 21.383118 77.037971 434.893707 79.053139 103.820549 80.013512 203.674896 84.080521 283.198944 86.096352 14231.862305 86.106461 39.008514 86.111633 32.884129 86.862099 17.183458 87.388588 18.527441 90.033821 283.303436 91.053795 974.843994 92.04908 199.263962 93.055893 117.590805 94.065262 89.839859 97.011398 53.73526 101.04026 115.146568 103.053581 435.324036 104.060028 56.337704 105.044083 219.233383 105.069206 76.613297 108.043877 143.520508 115.053986 117.118156 116.048332 115.7267 117.044769 492.844208 117.055885 212.921234 118.052689 588.440979 118.064697 4115.784668 119.037857 104.148804 119.051315 64.958122 120.043884 86.134956 127.054451 992.504089 128.049164 6321.35791 128.061905 2620.42041 128.069489 40.306831 129.031876 45.043854 129.046082 133.696045 130.077194 91.416451 131.0504 152.411255 131.060989 504.161713 132.04361 81.94474 133.039658 380.938293 133.049866 128.808105 134.019058 52.915009 135.025665 125.802315 143.059341 293.405609 144.057251 208.012924 145.039276 70.417641 145.066116 247.842392 145.075745 7397.145508 146.047287 435.04361 146.059692 547.063965 149.017212 70.278946 153.069016 65.810066 155.057312 157.059509 155.061172 378.687531 155.070312 39.921616 156.043671 179.780319 158.048187 565.168701 161.070404 593.958923 163.031982 79.26947 167.028687 81.729256 171.05545 135.226807 172.062576 102.958992 173.071182 8544.805664 173.080063 38.021942 173.953476 28.376406 174.07869 2010.726562 174.994537 67.474617 177.01178 318.471252 179.027542 125.961571 181.005386 346.038666 189.066193 971.669434 190.990585 58.876404 191.028549 78.261726 193.006042 37.563305 195.015793 47.960411 195.022797 310.716766 219.022568 1057.801514 237.032257 456.405945 258.072601 42.659725 273.103027 106.08477 277.049896 29.886744 319.052002 26.461212 320.061127 42.473602 337.064911 837.216431 358.491089 35.31427 365.093872 359.98056 410.153076 14207.604492 410.17804 150.406494 410.189606 40.892559 411.686249 27.964598 412.069397 13.355633 412.146637 312.435394 513.498352 10.277767 END IONS BEGIN IONS TITLE=CCMSLIB00016265900 PEPMASS=399.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R-84760 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCC1 INCHI=InChI=1S/C19H24Cl2N2OS/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22/h9-10,14-15H,1-8,11-12H2 INCHIAUX=RJMVKKVRRJUURW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265900 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265900 SCANS=1971 44.980083 181.384354 56.04953 2425.256836 58.995499 122.738602 61.011089 455.628571 70.064728 261.279663 72.081398 55.350826 73.010689 656.594788 74.0065 115.305313 84.044579 166.995178 87.026764 572.61322 88.021774 2015.368042 89.005699 322.647888 98.059868 604.87677 99.027199 184.351639 101.042198 145.565659 102.036949 70.644875 110.096092 492.84021 115.044937 81.074471 115.053146 283.843933 116.016487 253.486908 116.052826 2155.875 118.049217 67.992874 144.047714 2733.19165 149.015366 663.25415 150.023315 1580.650757 150.030243 152.929138 151.012344 109.826149 152.020554 153.062698 163.034119 52.119225 177.018875 68.99939 184.991837 3605.946289 185.012207 44.924637 186.988159 1047.746948 187.126648 147.790253 300.000366 147.496323 327.977844 42.403919 328.032288 28050.611328 328.058533 36.38678 328.570557 11.78915 329.018036 119.863922 329.168671 24.940773 329.237061 13.38205 329.535736 10.147216 329.639832 22.080774 329.795868 14.811939 330.029297 8858.021484 330.045349 103.156425 399.105164 306.315643 END IONS BEGIN IONS TITLE=CCMSLIB00016265901 PEPMASS=430.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ciforadenant [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1 INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24) INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265901 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265901 SCANS=1972 215.059235 13.488674 215.091614 1096.340698 215.11203 16.426741 375.142853 396.939545 402.148224 26.529613 402.156158 52.276379 430.163574 96.951073 END IONS BEGIN IONS TITLE=CCMSLIB00016265902 PEPMASS=352.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dipivefrin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1 INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3 INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265902 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265902 SCANS=1973 29.888319 33.267002 35.999794 55.185913 37.008167 124.108398 39.023651 360.292816 41.038849 1148.714966 42.034042 45.86948 43.398487 19.5662 45.608513 46.33894 56.049564 70.225761 56.939957 38.863094 57.049 50.452389 57.057858 132.465271 57.070068 24247.802734 57.078537 262.62854 57.186737 39.076038 57.290657 44.786533 57.294567 30.444439 57.300144 10.11249 57.534573 14.505507 57.777786 24.051771 58.28471 19.434067 60.003086 10.441648 79.054718 104.495178 91.054337 35.116215 107.048988 558.561951 109.028114 100.766129 119.048546 60.171864 120.081673 209.387863 134.056335 34.925014 135.04393 103.671112 136.045959 62.956833 148.07579 176.436081 151.064667 256.039368 166.086288 1369.140503 166.86174 11.471879 232.134613 34.398701 250.143387 7658.624512 250.154495 14.681105 250.165375 50.762608 334.201141 656.747986 334.20813 87.774704 335.194763 30.62447 END IONS BEGIN IONS TITLE=CCMSLIB00016265903 PEPMASS=365.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bumetanide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1 INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265903 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265903 SCANS=1974 39.022137 210.141846 41.038601 98.749161 56.05106 36.016785 57.069691 200.885696 80.050011 88.426056 91.052811 133.094742 105.035179 43.054119 108.044273 227.644302 113.005936 53.581753 115.053001 193.79567 116.05011 38.214317 124.039619 121.11821 127.055183 265.18515 127.915314 29.297625 128.072006 34.427021 129.070007 689.634705 139.054626 519.216003 140.997925 16.673647 141.069412 671.550476 141.073517 88.497108 152.03389 234.245056 152.062347 74.980209 153.070206 267.765228 156.052902 17.840773 156.063828 80.823105 156.080872 3067.785156 164.034317 92.009239 166.06456 702.937744 166.07576 57.965199 167.048431 32.922482 168.057251 334.402924 170.097076 345.936737 171.07872 47.235058 180.080902 52.117722 181.067429 235.549393 182.060913 161.074783 183.068024 1772.491577 183.076004 47.202732 184.075378 3221.523682 184.082108 42.299301 184.092484 31.301226 184.610992 10.213676 194.097717 26.749607 195.057709 54.624283 195.065598 151.991043 196.075348 2037.342651 196.088135 28.39439 197.119965 16.317282 199.096146 49.012924 200.070847 70.744591 209.082977 64.378403 210.05368 82.276802 210.086624 64.940422 210.092941 54.806072 212.142883 849.250305 213.148972 96.839531 214.059341 80.366852 214.085526 49.746223 224.064697 23.93092 225.056702 54.515495 227.055099 66.22348 229.025803 125.855713 229.069717 44.015152 230.080002 85.34053 238.121857 739.330872 238.13826 27.238264 240.065186 514.863281 240.138611 1857.290771 242.080597 1249.272949 266.117859 538.951477 266.134888 33.389812 283.119019 326.79245 292.031921 86.454224 END IONS BEGIN IONS TITLE=CCMSLIB00016265904 PEPMASS=506.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-778 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC INCHI=InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27) INCHIAUX=WXACSCNLLDFZHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265904 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265904 SCANS=1975 44.022404 86.225677 58.994965 1105.402588 61.010433 147.678986 75.026108 67.333771 89.041855 419.979187 97.065277 42.528011 103.054733 154.439423 106.036537 33.161949 106.049484 12.500774 106.065079 17841.494141 106.084984 28.694485 107.190994 17.972578 115.0541 495.092926 115.058983 30.760727 117.068626 104.744591 131.049881 71.435524 132.044571 163.936996 134.09642 808.07135 135.044464 1067.456665 143.04953 652.174194 144.048889 171.553696 144.076004 13.341118 146.070053 36.060356 147.043854 1054.559448 149.005005 244.301712 149.041107 369.094238 149.061615 80.993919 170.033829 114.125923 173.059921 2043.334106 174.058762 23.279453 174.067474 4299.058594 174.93428 19.575598 175.039764 690.583923 175.077698 80.327057 176.048294 287.048615 177.036911 537.643066 179.014404 87.465416 186.067886 56.613235 187.02095 179.950638 188.048233 1175.970215 189.069489 19.429415 196.05072 142.601669 201.052948 321.072998 202.0616 451.905426 207.036484 94.647377 207.047241 5827.282715 209.038376 28.239069 214.061874 60.881741 216.078171 5794.319336 216.093201 48.79937 217.032059 60.851326 219.049225 120.649757 229.049347 78.069115 230.092148 42.679317 235.041962 1252.958374 242.093002 135.268463 244.109695 2343.026611 244.121902 54.766098 244.131943 20.086731 245.026886 112.035744 263.073303 91.879791 340.100433 130.664246 362.112488 37.755047 390.111328 50.679451 450.107239 39.009716 END IONS BEGIN IONS TITLE=CCMSLIB00016265905 PEPMASS=523.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-778 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC INCHI=InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27) INCHIAUX=WXACSCNLLDFZHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265905 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265905 SCANS=1976 58.994427 150.854507 97.066193 44.062302 106.065262 1883.928833 132.081833 41.101383 135.046906 49.665375 143.051483 81.795837 147.043549 55.188808 173.060577 258.277191 174.068573 492.190277 176.045624 92.030151 188.048126 98.337639 203.069595 33.119896 207.046799 576.481812 209.046417 54.849892 216.078552 1093.084839 216.087921 56.357906 217.029251 33.875774 235.042038 204.370789 235.04837 46.85498 244.108521 487.048584 305.168182 15.891352 450.119385 44.660084 506.138611 64.976311 END IONS BEGIN IONS TITLE=CCMSLIB00016265906 PEPMASS=311.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Desloratadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2 INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2 INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265906 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265906 SCANS=1977 20.514984 55.465603 55.053699 70.39801 80.049736 399.370728 82.064827 533.82074 93.056259 360.136383 117.057816 129.528229 125.013412 92.406075 130.066101 131.735291 165.069733 129.163666 193.087509 175.073761 214.040863 345.20932 217.087296 109.389946 218.095428 122.523483 227.050964 91.22628 228.059738 256.857391 230.077347 65.39801 230.097687 268.03653 231.104691 394.404816 238.042496 100.449478 241.086014 60.972721 241.10173 70.776802 242.095306 74.207069 243.103745 552.980652 244.110794 683.930786 244.118744 230.767273 246.130081 190.621201 247.135162 559.882385 252.057083 252.359589 253.065659 851.628479 254.056091 94.449478 257.084137 89.269684 258.127472 3891.107666 259.135895 23409.419922 259.155975 207.086807 260.359406 23.242409 261.342377 31.730314 266.072449 811.558167 267.080505 3258.72998 268.088318 372.112396 278.071075 321.570007 279.069458 152.694977 279.080963 3946.041504 282.06546 16.855551 282.103973 7320.757324 282.120544 50.610054 292.087677 1242.244507 294.09259 181.579697 294.104645 9091.697266 309.116943 220.7061 311.13028 1161.464233 END IONS BEGIN IONS TITLE=CCMSLIB00016265907 PEPMASS=365.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=QF0301B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1 INCHI=InChI=1S/C23H28N2O2/c1-27-22-9-5-4-8-21(22)25-16-14-24(15-17-25)13-12-19-11-10-18-6-2-3-7-20(18)23(19)26/h2-9,19H,10-17H2,1H3 INCHIAUX=PJOARVZMKMVACL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265907 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265907 SCANS=1978 41.03904 56.133064 43.018177 505.447876 45.032887 39.163933 55.054214 74.816216 66.798141 43.347355 67.054268 276.401672 70.066368 84.152969 77.038788 330.704315 79.055176 63.02005 90.815102 30.670759 91.054314 5386.706543 103.054237 2467.869629 105.034431 239.650833 105.069939 2747.983643 105.081635 50.630714 115.054253 885.099976 115.060364 62.165257 117.059921 58.43343 117.069908 13481.12207 117.080246 127.790421 117.088791 37.905193 119.047165 97.23867 119.071091 34.603298 120.044968 98.438576 120.053627 112.616386 121.051888 281.686493 127.054924 335.303772 129.070618 2719.80127 131.049591 4247.728027 131.058517 70.310234 131.068375 119.057335 131.085571 8129.376953 131.095474 136.700699 143.085388 2794.787354 143.094131 104.116074 144.057556 375.856018 145.065155 1291.24707 145.090469 107.040825 145.101135 26275.263672 145.11467 164.976303 145.202118 23.252806 145.591827 12.526357 145.94014 11.238358 146.755066 22.279181 147.042679 13.042149 150.090942 267.665436 153.069138 158.709366 154.080048 90.879784 155.062149 66.869919 155.085648 2151.769531 156.064285 72.823647 162.088608 64.843285 172.799301 24.356997 173.049973 75.651039 173.077774 111.701912 173.095825 45556.085938 173.106628 107.634254 173.11171 220.284729 173.133347 11.314384 173.475845 20.967464 173.484116 15.282701 174.001862 24.969498 174.107681 35.746948 174.120712 31.581009 174.149567 10.969013 175.08725 19.613495 175.482086 18.634325 175.557465 16.084606 190.109192 191.741943 191.1138 75.737175 193.133347 564.818909 212.143631 20.689825 365.222321 1889.419189 366.212585 31.599878 367.237152 27.458477 END IONS BEGIN IONS TITLE=CCMSLIB00016265908 PEPMASS=329.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levomepromazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3 INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265908 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265908 SCANS=1979 42.03426 567.614319 44.049229 172.226059 55.054413 111.890259 56.049706 216.877243 58.031261 41.152058 58.050079 51.986565 58.065193 25437.167969 58.074421 252.044281 58.121365 10.177536 58.285957 27.084341 58.633457 14.70904 58.665905 15.763194 58.83744 16.65432 58.853718 39.264828 59.062775 55.260384 70.064911 208.43248 71.073036 486.89801 77.039101 36.477997 85.088478 741.887085 85.097466 63.519104 91.054825 73.690475 100.112038 10501.477539 100.123619 50.124531 136.020767 50.468315 166.061432 47.00127 166.066238 30.974522 167.07373 385.651794 180.078857 30.441019 186.038605 210.615341 194.06044 43.582195 195.066757 77.382553 199.044632 468.307526 208.076889 176.374191 210.090469 1397.383667 211.044739 42.840786 212.054306 22.386747 214.033417 96.517029 215.032043 42.741692 227.040009 382.531891 229.056259 741.906311 242.063705 3572.621338 250.11937 47.675968 251.13118 277.583313 252.083878 14.051852 269.086304 167.084824 284.111877 514.125061 329.169434 502.844025 END IONS BEGIN IONS TITLE=CCMSLIB00016265909 PEPMASS=414.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OPC-14523 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1 INCHI=InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3 INCHIAUX=TZZGTNZBLPCBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265909 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265909 SCANS=1980 70.064384 143.065552 77.037758 113.516022 91.053787 466.356781 93.070717 158.770889 103.054527 69.949875 105.057915 52.109432 105.069275 195.313324 106.065331 605.90094 117.059792 109.684647 117.070549 62.141819 118.063423 106.586121 119.061554 70.194702 119.072807 96.592972 121.052841 81.823479 121.063042 61.621567 130.065506 1114.446899 131.072968 1356.720703 131.079681 103.025177 132.044998 217.67601 132.087585 47.231934 133.050293 241.318359 134.09613 370.807251 135.081863 217.147736 145.063049 241.090454 147.067917 2295.102539 150.090286 136.944397 160.07608 443.97348 162.040573 44.19239 162.055618 32.654999 162.091141 31223.314453 162.105621 222.181091 162.120346 13.478618 163.068893 24.479479 163.085129 78.199135 163.10257 73.855705 163.41127 15.88788 164.17244 16.907188 175.09877 47.690346 176.071503 141.583282 176.106384 659.360474 177.077896 61.852108 190.086258 8821.764648 190.122284 193.230362 191.095596 156.502563 192.102798 126.068916 209.083313 42.271542 217.976074 50.233784 218.117188 31457.513672 218.13652 319.906311 218.915466 13.672088 219.674774 14.061893 220.050949 10.983933 414.194397 1652.821289 416.182281 25.039139 END IONS BEGIN IONS TITLE=CCMSLIB00016265910 PEPMASS=412.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTC-801 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1 INCHI=InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30) INCHIAUX=VTGBZWHPJFMTKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265910 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265910 SCANS=1981 90.047493 11.395191 115.053864 34.243271 117.057953 28.072716 130.064758 68.141609 146.084015 137.628082 147.092499 29.117489 157.074753 153.789444 158.083969 823.219788 159.091263 2694.168213 159.103226 38.335461 162.091248 39.812531 173.096802 93.703682 174.078064 33.923542 174.102615 57.989624 175.085297 88.674065 176.09079 42.69733 186.1017 132.984619 199.074249 26.266518 200.081696 5029.772461 200.097198 32.975021 209.10524 25.922672 218.115646 43.140312 231.088684 24.273983 232.10733 24.486147 232.111771 130.112061 245.107666 28.115728 246.11525 1446.509155 246.148636 21.567656 247.049759 21.030264 247.122681 8043.20752 247.136963 21.712116 247.144196 23.438261 247.887939 12.705942 248.10141 26.673956 248.118942 47.048378 248.40657 17.157219 249.136444 63.862915 257.100464 49.710419 257.107941 379.475372 257.119049 19.467447 258.114929 41.178185 262.117645 17.884605 262.124481 23.607296 262.133881 2927.203613 272.117371 36.6917 273.129028 40.464169 274.11026 1087.384766 274.133575 1625.085815 275.123169 39.464657 275.131256 13.736439 275.275146 28.193321 290.128693 5240.432617 290.144348 92.769501 290.151337 14.950212 290.159058 47.132652 290.908112 18.480999 291.114075 66.992775 291.125061 101.484375 291.136383 18789.859375 291.157166 118.022278 291.397705 10.988204 292.126923 63.40237 292.154205 39.567345 292.175385 32.92627 292.490753 17.096222 412.201721 1864.539307 412.225739 28.982244 412.233795 52.406261 413.187561 16.500179 END IONS BEGIN IONS TITLE=CCMSLIB00016265911 PEPMASS=525.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fedratinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1 INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265911 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265911 SCANS=1982 41.039265 99.878952 55.054996 360.9104 56.049782 589.855286 70.064392 1128.50769 72.080429 192.159348 84.081055 2755.878906 85.089577 80.989052 98.096611 9185.019531 291.125519 60.461578 370.100159 97.229881 398.127228 299.579376 426.16333 80.153641 454.203857 67.134949 469.202606 2910.585693 469.241852 47.698494 471.342285 23.460875 525.264587 6164.265137 527.253113 170.944534 END IONS BEGIN IONS TITLE=CCMSLIB00016265912 PEPMASS=446.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metopimazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(C(N)=O)CC1 INCHI=InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26) INCHIAUX=BQDBKDMTIJBJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265912 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265912 SCANS=1983 42.035023 62.950878 44.049339 125.124313 55.054863 533.000977 56.048855 77.315109 67.052681 113.079361 69.070572 541.268188 70.065445 771.420959 71.071564 83.137688 72.044952 89.121468 82.065323 356.0896 83.050491 78.56308 84.080276 526.72876 94.065132 215.605713 96.080719 2250.604736 97.064369 185.159302 98.060028 3975.582764 98.096466 3890.823975 106.064781 104.413132 108.081924 363.716858 112.075348 2059.149658 124.075768 1220.097412 124.112091 996.978394 125.084282 71.619476 126.091568 6738.140137 126.103386 74.056801 126.128624 67.320831 127.086044 171.23909 141.091614 77.080383 141.102325 17679.892578 141.113678 156.436295 142.043442 14.919659 143.571136 24.934921 152.107147 600.603455 169.13324 6716.598633 169.145142 125.796059 211.044357 246.302612 238.073151 102.43576 239.076263 706.626038 276.018372 46.518581 281.115265 30.674994 290.031036 980.886108 292.046326 99.786514 318.062195 223.770462 320.05719 90.40744 401.136475 212.590179 402.134705 106.262726 429.130768 2810.362793 431.551086 18.930275 446.157288 3064.82959 447.210754 57.421951 449.141418 25.40831 END IONS BEGIN IONS TITLE=CCMSLIB00016265913 PEPMASS=441.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Binimetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(F)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=ACWZRVQXLIRSDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265913 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265913 SCANS=1984 96.026115 125.074257 109.031097 116.754074 111.054405 13.466551 123.035919 112.511543 138.059235 872.339905 149.050613 31.289158 150.045959 5738.956543 150.055328 188.946014 160.939407 486.598938 162.936417 293.985504 163.055115 313.76236 164.848679 62.675671 165.069824 18671.158203 166.066666 391.563416 187.951004 826.507263 189.946152 397.762177 190.041794 90.197693 191.04747 610.273376 206.058441 264.847168 238.07608 67.115257 270.043549 65.591385 273.097961 107.274323 281.085327 121.557899 285.071167 2873.117432 300.079376 76.313904 301.088959 591.337158 311.999817 2146.546631 312.01416 78.924797 313.998138 1018.82489 316.978027 91.125168 316.99585 182.310211 318.980103 64.229286 330.998779 81.063202 332.006836 532.502747 334.009979 77.722252 335.993805 972.941528 337.007782 107.260361 337.993774 190.20166 339.99472 297.673248 341.99057 165.68129 345.995758 31.56114 358.993317 329.281158 360.001007 2015.19397 360.992706 282.017975 363.978394 701.95343 363.992096 73.721664 365.974182 75.710464 365.987885 184.31604 379.000183 4598.470215 380.997925 2689.799561 381.012024 823.752441 396.002777 444.792938 441.037354 2739.736572 443.034668 1433.894043 END IONS BEGIN IONS TITLE=CCMSLIB00016265915 PEPMASS=612.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dihydroergocristine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C1(NC(=O)C2CC3c4c5c(c[nH]c5ccc4)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41) INCHIAUX=DEQITUUQPICUMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265915 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265915 SCANS=1986 42.034035 36.313942 44.049866 289.384064 56.049809 73.170898 58.065731 95.379143 70.065193 129.776703 72.043655 39.471653 83.050903 150.260605 91.053101 196.558548 91.061211 23.404097 98.05983 12.867636 127.087479 55.659817 130.064697 30.164671 144.082489 45.496887 154.064316 304.703766 155.073242 213.886459 167.072845 92.151283 168.080414 1032.329834 180.079346 61.044319 182.097778 206.235275 183.089905 27.973112 184.099808 63.205757 187.123566 40.977077 194.097061 160.142395 194.11377 11.618041 195.103119 442.448456 196.099579 13.604963 196.113693 52.01548 206.095535 29.28562 206.103836 31.614481 208.075806 24.770603 209.105774 45.279591 210.091232 806.676758 211.090378 61.673035 211.124298 20.337688 215.115662 18.849588 216.121826 14.150939 222.090576 52.102093 223.122574 13.006931 224.130722 72.508255 225.129745 28.942741 225.138977 1139.824707 225.159286 32.396912 226.13858 73.103691 234.099045 22.618008 235.124405 39.589817 237.138733 50.80069 238.109955 73.783295 240.098907 15.478475 243.112839 112.063545 243.120316 39.738255 245.134079 30.483658 253.134033 3003.824951 253.148819 62.801468 270.160065 8970.585938 270.17099 42.036407 270.178894 54.975468 271.157318 17.855335 297.161255 31.535299 306.197937 32.163597 306.206085 19.025097 307.200195 15.835873 322.192841 214.311447 325.144348 17.572838 325.154938 1098.614746 325.168457 34.333858 326.164642 39.315918 350.18689 2263.858398 351.194855 120.73584 566.314575 115.910469 594.306519 138.7314 594.315308 104.820297 612.318237 464.251984 612.340698 19.636457 END IONS BEGIN IONS TITLE=CCMSLIB00016265916 PEPMASS=425.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162226 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)cc(C(=O)O)cc1 INCHI=InChI=1S/C24H25ClN2O3/c1-16-8-9-19(24(29)30)14-22(16)17-4-3-7-21(13-17)27-11-10-26-15-23(28)18-5-2-6-20(25)12-18/h2-9,12-14,23,26-28H,10-11,15H2,1H3,(H,29,30) INCHIAUX=OIDUKCQXSLVEJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265916 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265916 SCANS=1987 42.033825 268.78891 44.049694 91.105675 68.048462 62.576481 77.038757 246.37233 80.049385 23.870018 91.054199 474.279755 103.05442 2273.938965 103.060905 76.032043 115.054184 991.949768 116.050514 206.170212 117.056847 1065.006714 117.070465 1475.095215 118.064743 1155.870239 119.08551 53.432701 119.092468 58.897888 125.015343 4325.008301 127.011909 359.477081 127.053932 225.203018 128.062271 1027.076782 130.06488 2269.13916 130.579666 25.157965 132.081726 67.774796 133.088425 140.904297 137.014679 161.632355 139.031006 1065.97937 141.026077 282.749084 141.069244 55.54179 142.040466 96.33255 142.074615 98.217049 144.080505 861.136597 145.067871 118.130363 145.087906 1610.882568 151.019165 253.512161 151.030762 1418.642334 152.025589 388.212952 152.063171 147.349686 153.047073 327.267792 154.022354 109.109016 154.042145 1995.843994 154.078751 127.522133 156.038406 210.698486 163.031464 246.378769 164.026657 254.471909 165.069275 248.010727 166.076431 254.533829 167.071289 41.91909 168.056503 135.338196 168.080078 36.222908 168.091782 569.228271 178.04129 127.214973 178.078079 287.660614 180.057205 8213.572266 180.079819 791.285339 182.054047 1207.693848 182.095917 89.20726 191.07373 37.553379 192.080154 163.692734 193.088409 532.148376 193.101501 75.464714 195.103287 1178.243408 198.068268 1202.484131 200.06514 228.234375 206.096039 58.352764 207.103836 162.804398 208.112411 1933.910889 210.091232 57.813023 210.127792 2167.499268 218.09581 263.876465 221.083389 64.749641 224.070953 29.510534 226.082764 49.60099 234.090942 754.691101 236.106384 533.756042 239.094009 164.227875 252.10321 561.44989 252.110291 36.413666 254.117599 19195.28125 254.131531 101.524094 254.139587 122.444206 256.117462 179.657059 364.107849 143.254959 389.141632 66.597443 390.143005 46.042381 407.151184 335.291229 409.149353 53.681866 END IONS BEGIN IONS TITLE=CCMSLIB00016265917 PEPMASS=418.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ethyl carfluzepate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28) INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265917 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265917 SCANS=1988 111.000237 44.139221 123.024902 168.009109 224.075256 102.005409 225.058105 104.482056 234.057556 47.034233 239.032013 53.561039 252.069427 1176.835693 253.066696 26.182066 259.04425 58.296131 260.026245 397.480621 269.026184 51.771801 269.029358 236.285233 275.039032 35.346565 287.038544 1279.830811 289.036072 153.75383 289.053406 148.979141 315.033081 4992.075684 316.021515 14.662143 316.065186 121.373322 316.073669 20.989506 317.020294 50.053467 341.01062 187.35907 341.016174 43.151657 END IONS BEGIN IONS TITLE=CCMSLIB00016265918 PEPMASS=440.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ethyl carfluzepate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28) INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265918 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265918 SCANS=1989 337.01413 88.072823 337.020172 67.513153 355.023529 37.029678 END IONS BEGIN IONS TITLE=CCMSLIB00016265919 PEPMASS=410.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=129794-24-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)Oc1cc2c(cc1)c1c(c(=O)[nH]2)c2c(cc(OC(=O)N(C)C)cc2)o1 INCHI=InChI=1S/C21H19N3O6/c1-23(2)20(26)28-11-5-7-13-15(9-11)22-19(25)17-14-8-6-12(29-21(27)24(3)4)10-16(14)30-18(13)17/h5-10H,1-4H3,(H,22,25) INCHIAUX=IHQFYMAOIYJTBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265919 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265919 SCANS=1990 72.044395 6036.64502 72.051201 107.0187 290.130249 31.740515 338.094269 112.908699 353.113464 385.707947 410.134613 1560.754517 END IONS BEGIN IONS TITLE=CCMSLIB00016265921 PEPMASS=275.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=300762-25-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)CCCCOCCCCC(C)(C)CO INCHI=InChI=1S/C16H34O3/c1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3 INCHIAUX=ULDZFCNXQRYRSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265921 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265921 SCANS=1992 41.038742 384.709717 55.054253 587.5 69.069725 1135.80127 END IONS BEGIN IONS TITLE=CCMSLIB00016265922 PEPMASS=422.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=126059-69-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O INCHI=InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3 INCHIAUX=NNYJKTFIAUUWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265922 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265922 SCANS=1993 43.018078 156.749802 43.054649 24.038452 71.012619 656.431213 89.023033 128.182449 123.024704 33.850235 182.056915 72.823364 201.071533 42.305618 248.089722 37.58416 250.066757 597.238953 253.088242 37.143501 256.077942 39.138306 274.107361 39.370029 275.066742 58.031624 276.068878 17.593231 276.082031 14357.173828 276.092285 100.737961 276.114655 14.816093 276.949249 29.068312 277.337372 12.95517 278.084534 17.011904 278.101074 117.891228 288.122009 40.107571 289.087372 87.906654 292.113861 951.074768 293.108887 38.736221 298.099152 90.887009 300.090057 20.963428 301.082703 34.885807 301.092285 124.222572 302.091064 102.525284 302.095703 418.363373 302.101318 13.105875 302.104919 77.046951 303.448639 10.236762 308.147888 31.020729 316.113068 2051.781982 316.128662 48.202248 316.136505 11.11053 318.130157 103.727463 320.110901 166.916641 326.096893 114.983788 344.110291 90.884628 362.118408 278.094727 380.125854 17.526825 380.133057 43.043255 END IONS BEGIN IONS TITLE=CCMSLIB00016265923 PEPMASS=384.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-w-9798 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3 INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265923 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265923 SCANS=1994 56.049667 1333.982544 56.055637 70.550911 82.029167 55.502335 112.07695 89.969749 122.05806 51.652691 138.090988 98.25116 142.076157 86.944298 156.064819 148.745407 159.041061 116.97876 165.069931 98.179672 180.100143 204.585129 183.059967 114.622543 190.055527 86.939201 195.104523 49.872494 206.082001 43.309265 209.05806 121.425766 223.037155 80.012459 223.098053 69.792435 235.067535 73.963463 239.069122 124.254166 264.098907 369.421051 264.105469 50.73505 265.10968 74.619583 267.065308 182.059464 270.078796 65.779297 278.074402 95.661888 278.082855 179.630951 282.110474 45.287117 292.094971 616.885498 296.059937 71.319695 310.106873 349.883698 320.089935 943.809204 320.113312 26.324186 324.118713 126.414185 324.124512 106.755219 327.082336 64.6548 334.104553 69.533081 352.116272 1586.192261 384.143677 782.569641 384.158508 88.501259 END IONS BEGIN IONS TITLE=CCMSLIB00016265924 PEPMASS=338.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olopatadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2 INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24) INCHIAUX=JBIMVDZLSHOPLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265924 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265924 SCANS=1995 42.033714 747.193726 51.022511 105.557808 55.016716 95.571098 56.048626 128.951309 58.064419 2574.999023 58.070335 204.93779 65.037384 112.038696 67.052925 191.345505 68.049004 49.178078 69.032822 40.656879 70.064537 1490.337036 71.074333 148.392563 77.037712 1114.85022 79.054138 343.39212 81.069244 317.366638 81.099747 11.160389 82.064957 178.498764 84.079941 4046.031738 85.087448 120.630348 91.05365 4575.514648 91.062775 43.779224 91.108887 24.562555 93.069214 559.92926 94.039871 63.861469 95.048798 397.689117 103.05278 182.657104 105.043236 86.065689 105.069168 254.496902 107.048927 170.736923 109.06414 937.972351 115.053581 3177.595703 116.062645 118.535957 117.069237 3163.228271 117.084465 25.392595 119.048729 951.937622 121.066406 437.869537 123.043755 2490.741699 127.054733 83.777321 128.0625 991.546326 129.069031 1470.820679 131.047974 639.761414 135.042892 149.367371 137.059692 1704.672852 141.069763 2470.243896 141.080368 57.258614 142.078491 191.641403 144.056961 69.915733 147.041077 60.683434 149.060715 24.872608 157.063599 80.958839 161.056534 170.609467 165.054504 6112.113281 165.07045 314.873627 165.404678 23.90905 169.064514 97.148415 173.121643 103.20269 178.077469 455.85675 178.084793 98.301445 179.070465 75.004311 179.086075 1148.240723 186.127945 167.916809 187.077927 108.185204 189.053452 389.384705 190.07962 267.234253 191.084885 439.496002 193.103119 199.130157 202.076279 63.313671 203.084763 293.641815 203.091782 87.303864 204.094376 511.468903 205.10376 362.614197 206.072617 48.485451 207.079681 644.871277 208.092758 47.339001 215.086166 131.45253 217.102051 179.13588 218.073669 103.289322 219.079178 669.823181 219.11673 582.876282 220.12352 50.443657 221.096634 937.039062 224.081085 63.207493 229.101776 987.793274 231.079132 365.329132 232.088547 1835.895874 234.102737 1056.006714 245.103439 47.669361 247.111237 6927.676758 247.125198 77.412857 249.125031 68.741211 252.07814 278.214691 253.084045 898.124756 257.098145 61.056122 265.083527 117.046242 265.123138 63.537613 275.107025 79.446358 293.117554 1567.154785 338.174866 4279.59375 339.166077 25.150129 339.185242 48.411343 END IONS BEGIN IONS TITLE=CCMSLIB00016265925 PEPMASS=395.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OXIRAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCCC(C)N1CCCCNC(=O)C(Oc1ccccc1)c1ccccc1 INCHI=InChI=1S/C25H34N2O2/c1-20-12-11-13-21(2)27(20)19-10-9-18-26-25(28)24(22-14-5-3-6-15-22)29-23-16-7-4-8-17-23/h3-8,14-17,20-21,24H,9-13,18-19H2,1-2H3,(H,26,28) INCHIAUX=DTOKETCXTCHCDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265925 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265925 SCANS=1996 44.049599 110.59845 53.038746 57.681671 55.016926 119.833824 55.053696 1167.173828 55.063648 17.733393 56.049061 334.543518 58.064808 1015.432373 69.068558 73.240997 70.064247 3090.407471 70.071548 118.460075 72.043159 47.684654 72.080315 3482.628174 72.086014 44.298698 77.037529 94.531616 81.067978 140.932785 83.071983 60.875862 83.083351 63.205872 84.044762 63.523865 84.080139 601.041931 85.052025 226.580139 90.046104 681.071716 91.053719 1413.728027 92.054596 52.552368 95.084831 142.683853 96.080231 122.620338 97.101082 109.444984 98.059669 394.789673 98.095818 10618.931641 98.105614 137.671326 98.661224 32.7099 103.053726 88.247612 105.033913 50.761116 105.069252 287.641296 105.074837 89.867302 110.095955 297.683655 112.111671 4411.503906 112.124596 48.149956 113.119987 212.018112 114.126945 833.730408 115.122421 167.101913 115.793098 13.7322 116.06131 55.456387 117.068436 133.049744 118.040619 6399.80127 118.053947 32.364902 118.065094 938.488647 119.049294 161.422195 119.113068 25.793251 120.079384 225.777374 124.10939 114.868935 125.119751 68.273422 126.127289 9086.583984 126.141869 89.355576 128.141647 124.130783 129.069672 86.976974 131.085114 827.110413 131.100662 53.547997 134.059143 169.426056 135.074295 18.195126 136.074814 137.718246 140.142853 334.809174 146.058975 467.406464 146.072769 52.896191 148.075089 259.95578 152.1418 106.744576 154.158447 222.913727 155.085266 452.688995 155.092117 82.794167 160.111984 1630.718506 165.070343 114.458038 166.158859 121.898087 167.168198 104.49855 168.173447 483.779755 169.169907 385.621521 174.090912 93.370079 183.080734 1591.152466 183.184814 20.708948 188.107986 636.606262 189.11496 3899.92749 189.126205 89.266457 189.13266 104.60054 190.1147 18.044865 195.18544 240.006958 233.164932 2633.410645 233.178909 45.753704 245.167572 51.291096 246.171402 159.834229 259.179321 835.133484 260.189972 69.177757 264.139282 219.204895 273.195374 283.088837 282.14917 1134.070557 287.212128 4028.29126 288.224487 72.824326 301.225983 51.342335 302.003571 18.328156 302.21933 41.847218 302.235809 14869.536133 302.255096 57.041233 303.791229 10.734699 395.270081 3435.351807 395.295044 27.452438 END IONS BEGIN IONS TITLE=CCMSLIB00016265926 PEPMASS=330.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=150013-70-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1 INCHI=InChI=1S/C24H27N/c1-3-9-21(10-4-1)23-14-16-25(17-15-23)19-20-8-7-13-24(18-20)22-11-5-2-6-12-22/h1-6,9-14,20H,7-8,15-19H2 INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265926 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265926 SCANS=1997 42.033821 37.296661 44.048916 897.369812 45.048172 16.820673 55.054192 97.827927 56.04895 40.86235 65.037544 203.339188 67.053574 989.650391 68.04847 180.369461 69.067955 44.168091 70.064606 55.210445 71.048859 27.612246 77.037827 95.822372 79.053436 305.524872 80.04892 128.371323 81.069832 44.050449 82.064148 58.471722 91.053429 11338.462891 91.063797 178.804337 91.51609 21.420546 91.669411 11.632734 93.069672 230.499069 95.085732 37.943882 103.053612 40.173428 105.069374 315.90744 115.053291 245.476349 117.054802 12.457579 117.06884 418.109955 120.079521 19.375187 128.060669 175.105606 128.066757 38.396523 129.069458 1322.670898 131.084351 29.642088 132.078644 50.376965 141.069 551.348633 143.0867 148.123352 153.068451 26.717541 154.078201 235.468124 169.101135 1672.571777 171.116211 418.104858 172.125061 29.317371 183.117859 31.53089 184.121475 38.795345 200.143677 2032.315308 200.165192 15.625884 201.149323 74.649734 END IONS BEGIN IONS TITLE=CCMSLIB00016265927 PEPMASS=408.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Paliroden [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1 INCHI=InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2 INCHIAUX=CNEWKIDCGDXBDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265927 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265927 SCANS=1998 103.052795 795.141479 115.053627 161.267075 141.069733 462.643372 153.068619 694.909363 165.069397 2704.244873 166.077332 5339.088867 166.086014 412.938202 178.077911 1240.70813 178.088013 98.220093 181.101105 17273.863281 181.119049 70.481331 193.101212 1507.617065 195.105118 38.775143 210.12793 6178.213867 210.139557 44.54073 240.098541 47.08202 END IONS BEGIN IONS TITLE=CCMSLIB00016265928 PEPMASS=435.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DXC2E2ID76 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1nnc(-c2c[n+]([O-])ccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl INCHI=InChI=1S/C17H12Cl2N6O4/c1-29-7-11-22-23-15(8-3-2-4-24(28)6-8)25(11)14-12(19)9(18)5-10-13(14)21-17(27)16(26)20-10/h2-6H,7H2,1H3,(H,20,26)(H,21,27) INCHIAUX=IEMAQDHGZOPMNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265928 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265928 SCANS=1999 172.968369 100.080917 219.068085 79.831787 255.042404 93.228539 264.01062 100.792053 294.039032 35.952438 295.044464 122.047562 301.002319 147.685608 323.045288 524.266724 328.999451 1791.626099 330.996887 643.189575 350.031464 70.415894 351.038757 327.502136 358.989716 121.161827 403.009979 634.138794 END IONS BEGIN IONS TITLE=CCMSLIB00016265929 PEPMASS=422.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Givinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2 INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28) INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265929 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265929 SCANS=2000 46.063728 104.0 85.797485 74.0 96.465218 11.0 99.116394 82.0 101.653023 68.0 105.028168 98.0 111.07972 90.0 115.057693 73.0 119.035385 104.0 120.043388 576.0 128.059418 35.0 141.069656 423.0 143.084991 229.0 153.069748 406.0 153.952133 51.0 154.077881 6568.324707 154.094421 84.0 154.859634 30.0 155.066879 70.0 155.237091 22.0 165.674713 11.0 168.082199 497.0 168.091187 12.0 169.090302 135.092499 170.209457 32.0 171.079376 100.0 186.091507 6071.986328 186.125793 33.0 187.106308 80.0 187.177216 15.0 187.288971 13.0 188.057098 42.0 188.091553 88.0 194.897156 21.0 197.081818 110.0 273.114044 100.0 274.962616 14.0 287.121033 109.0 305.130493 1304.817627 306.159546 13.0 306.439941 37.0 309.096069 70.0 323.189331 46.0 337.189972 82.0 349.121124 88.0 422.222595 114.0 552.286072 21.0 574.420776 11.0 755.037781 20.0 949.300781 11.0 986.927185 11.0 1056.395386 11.0 1062.304688 11.0 1151.706299 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265930 PEPMASS=410.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL54625 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C19H24FN3O6/c1-12(25)21-9-15-10-23(19(27)29-15)13-2-3-17(16(20)8-13)28-14-4-6-22(7-5-14)18(26)11-24/h2-3,8,14-15,24H,4-7,9-11H2,1H3,(H,21,25) INCHIAUX=WNMIAFVZPGVGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265930 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265930 SCANS=2001 42.034569 78.605148 43.017448 43.442932 55.053669 250.297104 56.049076 815.519897 57.069332 30.364748 60.043739 78.176971 67.053474 173.84053 69.071327 29.234913 80.048309 68.57531 82.064491 414.142548 83.990211 11.838329 84.032722 40.123314 84.080193 6931.830566 84.091835 39.272423 88.038719 512.490784 96.080635 574.263611 96.086952 43.870682 98.059074 41.07193 98.978699 22.739244 100.039589 31.781834 114.091026 33.966309 118.065109 53.341728 124.074623 102.161766 127.04303 14.351674 142.085724 1772.571411 142.102783 15.545357 146.060074 91.656311 166.066116 143.368469 227.084229 105.332649 269.089386 36.042305 307.145599 50.724606 313.11911 56.618626 323.142944 26.710142 368.162567 970.317932 368.180725 23.81576 369.158661 48.705452 410.171387 410.139862 END IONS BEGIN IONS TITLE=CCMSLIB00016265932 PEPMASS=304.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flumazenil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1 INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265932 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265932 SCANS=2003 42.033531 2614.035889 42.037769 57.035328 43.017826 18.580278 52.017181 108.303055 54.033146 100.020767 56.048798 65.77578 66.032982 55.032696 81.043701 288.914246 95.026886 88.298058 95.037025 55.892334 96.022591 60.443615 107.028992 139.949158 121.043114 106.819267 122.016129 50.130737 122.039711 750.306091 122.049568 42.198364 123.024803 21.599821 128.049408 80.222862 132.024536 825.423462 134.039322 2156.902588 135.048035 39.743214 136.054459 220.658447 138.035156 49.096943 146.039337 207.9086 148.019562 171.22229 148.055237 1260.004395 148.068573 69.900085 150.036392 40.33345 150.409592 12.327945 152.048798 37.452637 155.061569 128.760071 159.032578 111.407883 160.019424 109.697403 161.048828 57.568592 162.035431 2187.450684 171.036392 71.573196 173.05043 1152.307861 179.061569 138.699539 187.03064 99.513481 188.014481 51.813725 189.045639 2389.17041 201.045883 935.133423 202.078323 131.158157 203.062576 534.697144 207.055191 61.701244 215.02507 208.431061 217.040878 7169.389648 229.040207 2726.118164 230.063583 59.163479 230.072495 1347.779541 230.081512 52.575832 231.071625 49.136192 233.031586 19.853432 233.034912 176.126434 241.040985 692.765381 258.067169 16559.630859 258.086273 51.400898 259.057587 131.708099 259.095947 20.051052 259.971039 37.898998 276.078094 2435.171631 303.132141 161.346298 304.111786 30.74118 END IONS BEGIN IONS TITLE=CCMSLIB00016265933 PEPMASS=444.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=126059-69-6 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O INCHI=InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3 INCHIAUX=NNYJKTFIAUUWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265933 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265933 SCANS=2004 38.922699 11.0 43.008812 108.0 85.062927 15.0 85.806206 11.0 97.064667 122.0 103.51899 11.0 109.121887 11.0 112.46788 11.0 122.802032 11.0 191.916962 11.0 210.802155 11.0 223.133942 84.0 263.036682 11.0 301.107513 57.0 364.14917 119.0 367.173523 87.0 383.155853 92.0 402.113556 111.0 417.979767 11.0 427.382507 12.0 444.158478 93.0 541.655884 11.0 649.816406 11.0 770.060303 11.0 771.769653 11.0 778.83783 11.0 780.118225 11.0 937.684082 11.0 980.956177 11.0 1038.624634 11.0 1087.307739 20.0 1115.474487 11.0 1129.534546 11.0 1156.102417 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265934 PEPMASS=406.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-w-9798 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3 INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265934 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265934 SCANS=2005 43.019779 272.0 69.069862 96.0 71.085388 115.0 81.06945 97.0 93.071045 96.0 106.065689 102.0 107.085564 28.0 109.102203 82.0 117.561157 11.0 151.149048 86.0 173.131592 107.0 187.106308 76.0 317.247925 104.0 346.195587 100.0 347.257202 80.0 361.259705 83.0 361.271637 12.0 388.262695 115.409088 405.266052 75.0 405.297668 91.0 407.309052 173.0 433.416962 11.0 854.471924 11.0 1150.235718 11.0 1246.426636 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265935 PEPMASS=492.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DU125530 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1 INCHI=InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2 INCHIAUX=LYXKFNHUJJDTIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265935 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265935 SCANS=2006 35.575062 44.363422 42.028404 55.879597 44.0448 435.066833 55.050907 305.725189 55.057606 84.662399 56.04612 258.087128 58.063286 137.309677 68.04924 61.416531 70.063293 988.56781 70.070663 67.484535 72.07869 133.697784 77.037048 260.505707 83.058441 132.699158 84.080833 265.365692 86.996712 55.161114 88.978561 240.786301 92.048866 83.52626 93.05368 74.69529 96.080391 217.473953 98.096069 1317.17749 98.101456 36.171116 99.002083 96.074181 102.03257 177.695801 104.04892 361.784729 105.032928 548.148376 110.095329 206.785126 112.092644 16.876637 112.110741 122.155022 113.015236 44.500484 114.009209 55.573467 114.994415 61.296204 116.993515 66.236275 117.058891 72.4916 118.064323 118.022186 119.036621 48.967484 120.044487 483.15152 121.028214 197.476562 121.06469 28.520363 125.012878 25.922123 125.522377 10.575346 130.039047 361.24115 132.043701 712.301453 133.052887 192.657867 136.049667 61.459461 140.025681 62.869267 140.995789 28.538145 141.009201 139.020325 142.989182 232.613571 146.060944 57.093369 148.076401 78.351295 153.000137 37.883938 156.021072 162.727341 157.015411 50.328728 162.052322 131.525223 165.99498 710.219238 168.995773 1449.40979 169.005615 28.395502 169.993881 37.991993 170.012741 81.036308 170.04097 46.577953 171.018921 62.566448 172.07634 64.798637 175.063141 63.085293 176.071075 570.219177 177.078033 2250.888672 184.006042 3101.996338 184.015411 906.520813 184.024368 86.972351 184.056427 65.393799 185.019394 114.442886 196.006027 5625.727051 198.002457 168.435699 212.046753 2622.253906 214.015442 27.847483 214.043259 334.698578 224.045807 92.912994 226.041473 37.937809 228.060837 58.595821 238.053406 1881.133545 240.075439 69.397453 252.065811 681.141174 253.081223 27.230093 254.060028 94.585472 254.091217 40.656281 255.089554 397.201385 267.091003 346.258759 281.095642 5482.579102 281.109009 66.889633 282.103485 247.264114 282.154144 28.07012 282.928101 13.361588 283.089661 144.48938 293.096161 154.088486 295.110779 428.300751 295.117371 17.613316 307.113403 91.538033 309.136536 739.151489 322.122803 62.802505 436.11319 151.464294 463.125641 17.850147 464.116791 44.398167 466.106293 35.301754 490.113251 67.145554 490.12207 450.625092 492.073425 21.212679 492.11731 129.521469 492.135529 25024.363281 492.161896 171.538208 492.490448 16.96979 493.104034 39.294262 493.67038 19.736521 494.158295 95.490532 494.362427 27.341961 494.488983 11.920599 495.024719 22.69463 END IONS BEGIN IONS TITLE=CCMSLIB00016265936 PEPMASS=453.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DELAPRIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1 INCHI=InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30) INCHIAUX=WOUOLAUOZXOLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265936 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265936 SCANS=2007 56.046658 483.520416 73.064209 106.591599 91.053558 1477.016357 102.054764 436.169189 117.06926 1768.731812 130.086243 852.916077 134.09613 282.829651 160.110977 545.789978 234.149521 2176.375488 379.204742 52.710617 END IONS BEGIN IONS TITLE=CCMSLIB00016265937 PEPMASS=460.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUAZACORT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C INCHI=InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3 INCHIAUX=BYZCJOHDXLROEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265937 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265937 SCANS=2008 39.017147 49.822815 43.012817 1457.070801 55.051991 92.531479 56.046532 88.763115 60.04184 578.921204 65.035973 66.66185 67.052376 60.221127 68.047913 458.535004 69.031364 78.119949 72.043053 119.265747 77.037399 178.976944 79.053543 73.496857 81.068542 142.087143 82.027695 66.816559 83.048386 56.254963 84.043564 71.369598 86.058762 294.360229 91.053299 325.673981 93.06942 277.891724 94.064758 116.509125 95.047714 124.301735 95.085327 102.050079 96.043823 2075.818848 97.027931 514.760925 97.052383 49.996723 97.064148 78.951233 98.059639 144.008545 100.038666 399.978058 101.022766 64.842926 102.054527 46.540272 103.054466 72.701736 105.069748 302.951691 107.048935 150.847122 107.085365 288.948486 109.04438 58.24321 109.065697 75.542221 110.060341 230.276321 111.044968 47.235611 113.076279 67.933296 114.054871 445.873199 114.059158 52.435463 116.070755 67.50441 117.069275 136.900909 119.050056 68.822243 119.085266 351.257324 121.064728 2963.850586 121.071899 62.611359 121.10009 47.924919 122.09861 122.611778 123.042206 48.548893 123.081261 111.634094 124.039421 3337.419678 125.059715 69.99781 129.071426 111.876488 131.084763 182.737305 133.064728 188.22049 134.059555 78.64196 135.080383 611.650146 138.05484 499.685181 142.049881 4130.855469 142.069397 80.157524 143.084991 81.313995 145.064621 234.174576 146.05191 46.596706 147.080139 1137.041504 151.053223 62.795055 153.069748 84.769882 155.08548 60.738285 156.066025 192.348801 158.071762 72.784447 159.080353 430.769531 160.076981 55.489407 161.059097 60.377857 161.095581 175.943588 165.071274 55.452854 171.081131 226.951721 173.095535 156.612213 175.091812 91.855202 181.101547 64.502792 183.081696 189.889328 183.112534 69.491501 184.061264 182.218887 185.096756 123.937447 195.07959 53.930546 197.095581 154.962708 201.092438 49.650383 203.108109 65.648537 206.109253 47.605698 209.092331 87.242111 211.109863 127.87854 213.128113 226.261932 222.101105 57.105392 223.110596 297.67157 225.124802 52.346546 225.128281 405.823669 227.141159 94.052414 235.110214 106.638817 237.127289 279.027679 239.143555 240.872864 241.122238 149.063217 247.11145 59.645973 251.139603 57.710144 253.153976 86.157356 255.131439 61.592125 257.136475 76.061836 261.128113 146.656235 263.143555 401.516205 268.132111 51.420799 275.14325 250.568436 279.135468 101.067993 281.154144 149.628494 285.126862 120.217209 292.168854 210.597137 293.15271 178.952972 300.174225 88.021744 302.147308 67.029358 303.138672 64.494446 304.14325 76.906715 310.179474 46.666481 311.166199 61.664043 313.157928 84.242638 318.147552 57.855114 320.163452 124.433884 321.150818 102.933228 330.185669 1978.295898 338.176788 187.341232 341.153809 61.769688 356.187561 97.235252 358.181702 568.642273 376.193542 174.110474 380.18335 90.283463 398.198151 162.299744 400.193451 1799.810913 403.185883 89.083595 418.202179 6297.765137 418.221069 73.101761 442.205048 140.845016 445.190887 230.33812 460.193848 124.116806 460.213135 12277.705078 460.238342 95.370537 461.181671 49.062752 END IONS BEGIN IONS TITLE=CCMSLIB00016265938 PEPMASS=485.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1373215-15-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31) INCHIAUX=NDEBZCZEAVMSQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265938 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265938 SCANS=2009 42.028938 323.658844 54.030521 271.877563 56.046383 1558.09729 58.062347 205.513062 59.047131 89.015831 68.047157 340.273346 70.063293 4211.800781 70.07164 94.64222 72.079361 204.089905 74.01432 147.73439 77.037193 115.326706 80.048927 65.056808 81.043526 64.490433 82.064095 2432.541748 82.068741 111.352455 83.058411 281.431915 84.079987 2601.713135 85.075546 187.514877 91.054222 140.502304 94.064896 208.33197 95.028786 1355.624146 95.03521 137.501144 96.079308 254.405823 97.076241 714.493896 100.074692 593.705566 105.068947 98.396683 109.075722 3026.151611 111.09063 66.32933 112.041748 65.891449 112.075165 698.635559 113.040108 244.321823 114.091095 1221.041138 117.055504 124.987175 118.067047 73.320946 119.050003 128.201523 119.066643 58.948448 120.078575 120.707512 122.041077 85.424042 123.023788 19474.558594 123.036018 398.580231 128.091873 80.171974 129.100494 186.983337 130.065186 278.477234 131.048828 281.993256 131.072708 121.600365 132.079712 654.29718 133.064072 511.026825 134.096237 105.226021 135.064484 67.712143 139.086487 729.34668 141.102783 262.525513 144.056061 60.38052 144.080307 339.673126 145.064621 268.835388 147.044724 131.56543 156.079269 99.240631 157.051971 134.688263 157.06488 204.051727 157.091232 89.23597 158.060379 473.023926 158.071228 80.564384 158.095734 124.001846 161.059952 447.805328 161.081192 142.49614 162.051941 149.112793 162.091003 521.809875 168.083115 92.86441 170.059875 285.966461 172.07666 669.257935 172.109268 109.79689 173.073273 81.649757 174.055008 466.102051 174.074509 64.697296 174.092468 353.230316 176.071014 232.561615 184.074905 152.643311 185.083939 365.031708 188.070145 238.532776 188.105927 261.247894 190.085037 489.38028 198.087784 85.895935 198.094482 131.539047 199.086868 104.938866 200.106094 79.236336 201.075912 66.054771 202.086456 794.207153 202.108185 363.244873 212.093246 80.98423 213.100739 183.313049 213.133423 74.875015 213.139038 62.650002 214.083237 75.944695 214.115173 116.677933 215.117004 192.654205 216.064606 67.915604 218.080475 58.873096 226.112198 153.83371 226.125702 57.092579 227.11972 75.531471 228.111343 152.023392 229.097336 179.71669 229.120621 258.761261 229.128967 57.427776 230.104614 1342.341919 230.138977 118.817314 240.125427 300.84729 241.13295 6310.446777 241.148895 112.176216 243.112091 58.708851 245.126862 242.056763 247.104752 122.243347 247.143967 143.631027 253.131699 63.815121 256.146881 116.430984 257.15152 165.101486 258.13504 553.843811 259.105865 63.655872 259.144531 1000.610718 260.11377 659.279175 261.159241 1286.272705 271.132385 71.600456 271.144135 5566.301758 283.089264 88.793839 286.156006 120.117683 287.126862 312.084015 287.139221 91.932182 289.15448 15476.59375 289.171478 64.441849 302.145935 71.396362 302.183929 160.251404 309.101685 60.098301 310.112915 84.351318 311.119415 129.177933 316.164154 91.1306 323.117676 291.394806 346.1763 1705.143677 351.137848 593.203674 366.162781 134.895706 379.167297 362.773254 380.17746 120.811073 381.149231 169.113617 392.178101 119.926254 410.188782 2313.451172 428.199615 70.290848 454.200317 58.964787 485.220123 65.298721 END IONS BEGIN IONS TITLE=CCMSLIB00016265939 PEPMASS=408.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sitagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2 INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265939 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265939 SCANS=2010 43.01281 439.866211 44.044361 198.698517 55.025871 135.834534 56.046345 4006.939697 56.054005 41.545425 70.027527 127.790886 77.018227 58.323696 81.043877 206.193787 83.022209 197.563278 118.020393 190.366699 127.035858 5429.481445 127.04541 164.378448 134.040176 694.593689 137.03302 227.399368 138.027588 1488.439331 145.026459 402.000671 150.028641 511.639526 154.046082 4639.861328 154.061218 36.056931 155.266479 13.979139 157.026779 84.785385 164.041519 86.687637 165.037994 287.809479 168.036804 130.990891 171.041702 1442.9375 174.052429 17351.558594 174.065384 208.450912 174.662552 15.681166 175.048599 59.656929 176.041504 217.780609 193.069931 11702.233398 193.98735 28.959286 194.067215 344.69455 199.035156 153.355835 219.049973 432.414154 235.080093 6983.82666 254.080353 247.890472 391.098022 1359.895752 391.122284 147.814133 408.125977 193.801941 END IONS BEGIN IONS TITLE=CCMSLIB00016265940 PEPMASS=377.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fluorometholone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3 INCHIAUX=FAOZLTXFLGPHNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265940 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265940 SCANS=2011 26.88303 34.603939 41.03344 100.151314 43.012802 886.578613 43.050354 30.396732 53.035015 52.402328 54.82328 37.78479 55.014191 55.826172 55.051064 174.752563 61.023994 63.651512 67.052116 129.095215 69.066788 70.863182 71.04686 117.905785 77.037292 191.888824 79.020012 116.548737 79.052612 261.349976 81.068626 333.827454 91.053787 702.456848 93.06974 442.297211 95.048462 163.140656 95.085037 408.671173 97.064148 111.829384 103.055923 47.875965 105.069382 489.354462 105.079453 33.529915 107.049591 121.427376 107.085335 503.208008 109.065346 127.056152 109.100876 38.917194 111.043106 54.131065 115.053757 238.12381 117.069519 474.697449 119.085777 429.531342 121.064636 1101.039917 121.977867 27.551899 123.079788 189.526764 125.05928 157.293915 126.081497 40.299309 129.071396 43.788681 131.084198 124.024628 133.063843 34.231201 133.101669 288.20697 135.080597 1986.351807 135.092255 49.732807 137.094955 122.997078 139.077438 42.421749 139.111481 59.841972 142.07663 39.437031 143.085983 88.99482 144.057373 93.719254 145.065292 215.826157 145.102295 146.371078 147.079544 233.017502 147.115585 39.669888 149.095612 131.781876 149.134644 67.567093 156.095215 53.684143 157.108459 39.47263 158.073517 84.516205 159.081238 185.288879 159.117676 26.829975 161.095383 1014.899292 161.133606 99.490974 164.112732 51.304436 165.069824 38.525715 165.089203 70.577682 173.095947 339.633392 175.113129 147.322983 179.086777 119.986748 181.101044 58.254326 183.078278 59.567631 185.088867 50.448212 185.096161 244.206589 187.112808 255.228973 189.088135 29.094208 189.123978 57.31131 189.131729 51.082531 193.101517 33.909454 195.080551 119.962036 195.118683 41.859463 197.096695 33.158096 199.108307 55.311649 199.113388 166.537537 201.09436 31.076759 203.086563 33.385807 209.095551 174.909225 211.113205 224.936417 213.127213 107.656136 219.119141 45.672035 222.104034 116.539513 223.111832 223.865616 225.127289 141.238083 227.10524 155.843994 229.121307 111.089684 231.13681 70.555176 233.134613 40.381989 235.115982 33.38224 236.119614 205.320541 237.126358 394.772736 239.143951 109.184822 240.15799 43.8279 249.125366 108.012756 251.1427 374.261658 251.153214 73.157013 254.130203 57.983128 255.104095 26.700094 261.12619 25.823595 263.142426 177.393494 265.15744 61.445385 267.138306 64.946381 273.127533 55.523331 277.154633 47.504204 278.16748 289.256409 279.138977 89.947746 279.161987 41.999401 279.173859 1358.907715 281.156433 48.297993 288.157257 27.151373 293.183655 37.78516 293.192505 117.62368 295.175995 34.689911 297.185272 113.991844 303.17395 234.757355 321.185516 242.17482 339.19632 62.496731 377.191925 36.489342 END IONS BEGIN IONS TITLE=CCMSLIB00016265941 PEPMASS=395.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=701232-20-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1 INCHI=InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25) INCHIAUX=FUIYMYNYUHVDPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265941 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265941 SCANS=2012 37.000214 69.409988 39.017902 64.962448 41.033882 100.507751 43.012562 47.741848 43.023937 1236.792725 45.039959 1380.759399 46.024818 32.371284 53.034695 121.650986 55.026791 98.801643 55.051186 266.926666 57.041771 51.137833 65.035179 126.712708 67.052269 788.310181 67.05938 61.606056 70.038239 700.399658 71.022179 416.369568 72.055473 42.536068 77.037621 257.513428 79.053322 1519.865479 80.04882 138.539215 81.068756 7992.55957 81.074234 67.707451 81.079094 86.219421 82.038902 58.618168 82.064827 35.98843 91.053345 715.639221 93.06929 545.50293 94.038757 49.300468 95.084862 2707.15332 95.09407 31.543379 97.050438 372.61792 97.064171 98.036949 98.034317 3054.936279 99.080215 208.456238 104.047585 33.582565 105.04361 69.142105 105.069435 520.110596 108.042999 39.083054 109.063377 58.855663 110.033714 163.649841 111.065155 55.128086 112.050995 89.296165 115.053886 105.084312 117.069611 116.132698 119.08506 255.248322 123.081032 230.306717 124.050766 51.569084 125.045425 2755.045166 126.053131 329.57663 127.062256 58.968739 128.061371 342.135315 129.069794 2443.205811 130.06488 107.602814 131.085999 481.147583 137.045334 272.090118 139.062134 283.226868 141.070969 154.416611 143.072144 138.001511 143.075928 40.452465 143.085052 309.962524 144.080811 225.623108 146.09552 132.963242 150.067734 103.949623 152.080353 95.372169 153.057953 50.243011 153.070389 48.995548 155.082199 65.302162 155.086807 110.648537 156.079788 237.672012 157.06395 158.987411 158.096344 772.309448 163.064789 77.360077 166.065338 44.848141 167.085312 135.609756 169.101166 96.669365 171.117355 40.034359 177.076584 594.629639 179.085052 50.952183 182.085388 46.17041 182.093964 178.064758 183.091797 770.78595 184.081299 106.023872 186.090012 77.863335 195.091263 261.9841 196.064453 46.705795 196.111267 175.618057 196.118103 40.314697 207.114136 59.523487 207.118118 167.019196 210.102432 134.859833 211.086716 1332.383789 221.103409 36.671516 223.084122 53.080822 228.108154 50.387394 228.119461 44.388313 231.138626 44.903641 237.105362 34.13913 238.098434 69.414528 240.098938 55.211323 251.144806 48.583813 253.110382 46.031067 255.123947 2324.709717 259.122681 67.355499 259.169525 1135.371948 262.16449 35.512104 269.154358 436.684052 284.157471 48.108055 284.165039 193.937103 286.179504 145.988312 286.186554 53.763271 296.165558 37.470921 297.166992 109.593376 297.173462 270.914429 298.180725 1831.705566 298.201233 38.007992 299.17627 78.720131 299.203857 43.166981 314.175232 67.180428 315.146759 94.359306 323.149933 35.191803 323.176605 1362.552124 324.158203 109.172729 325.157623 33.562923 325.192291 1349.621948 326.175507 341.637054 331.154449 72.035645 333.150238 34.368977 333.159454 145.129639 333.172943 63.22887 335.186859 68.349968 340.199951 103.571693 349.202881 137.453827 350.186005 682.364624 351.156891 45.330723 351.172028 1887.009277 351.196533 71.450447 352.189148 113.207764 352.207733 66.469864 353.162476 376.502777 354.162506 71.527847 359.179138 58.80603 359.186249 71.936424 367.211243 82.9869 368.199036 243.052155 377.19519 526.800781 377.200867 102.649582 378.182251 880.04425 395.208038 6923.583008 395.223846 54.807186 396.230743 58.562664 END IONS BEGIN IONS TITLE=CCMSLIB00016265942 PEPMASS=604.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Petesicatib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2cc(C(F)(F)F)c(S(=O)(=O)C3CC(C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)cc2)cn1 INCHI=InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37) INCHIAUX=KXAAIORSMACJSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265942 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265942 SCANS=2013 68.047195 366.283966 89.018349 190.030777 91.035172 25.500555 97.064056 25.317692 99.042 19.451946 106.064323 19.564043 106.070625 15.801396 107.030106 110.553192 107.037155 40.216881 107.085403 11.253398 109.025772 919.346008 109.03553 16.820974 109.039055 17.67404 109.06868 14.067254 113.060112 31.065853 115.074921 21.433371 117.014084 69.467133 121.101791 16.133451 123.079796 14.812633 136.055588 49.46759 137.010956 21.735233 137.020905 9348.036133 137.030563 45.203831 137.037445 28.902315 137.044952 22.276674 137.063705 99.865715 137.992905 12.227881 144.043396 18.486773 156.062363 344.893585 156.086212 12.200091 160.08725 29.94302 164.049362 34.236534 172.045044 19.741608 184.050766 72.950417 184.057022 440.304108 204.054245 12.030107 204.063248 6595.999512 204.076691 64.321426 204.088486 37.729034 206.072128 15.197814 226.069855 49.877872 251.026276 452.334503 251.031342 68.617546 251.037323 13.377472 271.028595 25.176792 271.03653 22.250402 273.029388 516.669128 273.034546 67.97554 274.027161 12.734043 291.035675 55.868725 291.040863 442.916779 291.047455 11.831855 295.154236 15.594124 477.245209 11.515338 END IONS BEGIN IONS TITLE=CCMSLIB00016265943 PEPMASS=475.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTS-653 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1 INCHI=InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32) INCHIAUX=QZUCKCLSVBFSOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265943 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265943 SCANS=2014 58.16177 10.300435 107.012993 155.35997 108.081215 88.407829 133.026825 58.944809 133.074585 254.213425 145.075882 333.489136 170.083054 361.435547 182.084091 940.516174 198.078873 405.651306 225.066284 250.389069 226.073624 1164.900879 236.094559 76.901306 239.118652 739.970947 253.097672 211.231918 258.133514 243.487762 265.097595 1425.801758 283.106842 5556.447266 457.148285 2086.451172 476.16333 283.665802 578.212402 10.699565 END IONS BEGIN IONS TITLE=CCMSLIB00016265944 PEPMASS=497.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTS-653 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1 INCHI=InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32) INCHIAUX=QZUCKCLSVBFSOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265944 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265944 SCANS=2015 46.687759 10.563375 71.080475 30.935207 307.962311 10.563375 498.136078 52.010422 END IONS BEGIN IONS TITLE=CCMSLIB00016265945 PEPMASS=422.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nevanimibe [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1 INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31) INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265945 SCANS=2016 53.036076 74.816025 55.051003 86.441689 56.046272 457.911896 77.036827 171.546753 79.0532 1683.83252 79.058945 71.294342 81.063141 172.990082 81.068703 11625.460938 81.077835 74.269157 81.139252 24.68103 91.056068 163.648758 93.068954 99.694603 94.064468 1846.325073 98.096016 19361.962891 98.108276 240.941071 99.810104 15.156309 105.069916 122.193291 106.065117 283.779633 107.071815 1003.505798 117.071243 46.852207 118.065659 430.170227 119.085495 73.905617 120.080727 848.092834 121.095802 57.261063 122.096153 3662.135742 122.11145 26.664927 131.071686 99.270691 131.082016 55.420937 132.044998 76.944176 132.079819 254.976852 133.088425 228.45549 134.068573 115.074715 134.084488 65.504486 134.096191 67701.875 134.109406 790.206116 134.237015 20.294403 134.430984 51.581253 134.71347 22.858162 134.756195 11.458959 134.802353 30.56975 134.849899 47.473373 134.879959 26.558647 134.906174 17.238937 134.947388 30.900295 135.537659 10.711903 135.931076 10.456839 136.112137 867.440002 137.071152 1229.873047 144.080231 528.859863 147.104385 1426.157593 149.070496 104.630898 158.09581 120.181793 159.101624 315.124878 160.112335 2420.255615 162.090866 120.395302 172.11235 46.607346 174.12677 340.752991 178.157959 159.439972 178.163986 72.50219 179.117966 257.956299 179.160797 62.486725 186.12912 367.933441 191.118362 422.302673 202.139664 34.860538 202.158966 24068.894531 202.175064 113.448753 202.296005 29.521454 203.215118 13.160908 203.328827 15.618066 203.503387 35.200024 204.003113 23.725037 204.135986 54.243443 217.134399 376.592896 219.185822 71.846443 221.163727 135.744827 245.166656 165.795013 246.165573 59.192722 259.178986 1674.246826 301.227692 1796.174805 END IONS BEGIN IONS TITLE=CCMSLIB00016265946 PEPMASS=508.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olodanrigan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCc2ccccc2)c2c(cc1)CN(C(=O)C(c1ccccc1)c1ccccc1)C(C(=O)O)C2 INCHI=InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36) INCHIAUX=GHBCIXGRCZIPNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265946 SCANS=2017 65.03624 447.898865 81.067955 70.187088 91.047165 97.594238 91.053398 28511.892578 91.064026 164.774017 91.330643 25.635258 91.64312 38.959766 91.951561 20.544897 106.064774 134.836411 108.057175 52.96656 109.065857 88.241127 118.06514 736.460876 119.049507 75.970177 123.077621 48.212078 123.116142 68.755753 137.057526 94.918251 141.070999 140.942078 144.044724 499.144592 146.059418 295.104004 151.96431 41.462223 152.06131 1489.589111 161.058212 107.614235 162.062927 107.934921 163.074478 207.826248 165.070099 1553.433594 165.091156 56.278313 167.075027 215.784393 167.085449 21620.945312 167.101089 121.680786 168.976227 11.757601 176.070541 2039.366699 177.089996 55.488079 178.021149 14.466291 178.086136 5407.883301 178.096603 79.59864 179.095383 220.005203 181.10437 73.42778 205.051132 104.87059 207.082245 80.594162 220.08728 101.228554 221.111343 38.152191 222.075668 2136.5979 223.072952 74.023605 223.090561 47.027233 224.078659 40.100273 224.089966 862.105591 225.087997 104.048103 227.108047 60.89809 228.109207 63.17168 236.108734 52.044018 237.091385 463.381927 239.105011 560.991638 241.123917 98.716072 251.105133 568.346497 251.117523 46.875195 257.132385 2271.619873 268.133057 5168.697754 268.149353 181.70311 297.108978 178.102478 312.122223 98.875175 314.139648 3595.496094 393.260437 55.409481 447.314606 51.897217 489.287659 37.303055 507.320374 124.147934 END IONS BEGIN IONS TITLE=CCMSLIB00016265947 PEPMASS=305.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enpiprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1 INCHI=InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3 INCHIAUX=WBFVWQJVMMIQFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265947 SCANS=2018 39.022629 340.484222 41.039627 1082.787109 42.034325 3739.981445 44.049068 70.082672 54.033863 252.129471 55.038158 136.347031 55.054058 970.230896 56.049355 1855.484253 65.038513 992.537598 66.033394 400.706299 67.041466 3507.281982 67.049576 154.093658 68.049492 7156.02832 69.045418 459.718689 70.064674 618.790039 77.038124 215.951141 80.049019 1644.050415 81.044182 1723.918701 81.057404 587.994263 82.065239 6703.508789 82.070869 150.539688 83.060158 3791.122559 84.080917 47.0112 91.054146 138.569336 92.049118 857.653015 93.044296 485.026459 94.052666 1207.385498 107.058998 207.278946 108.069298 262.906769 109.075874 65708.898438 109.088058 606.451355 109.732483 29.475107 109.742325 27.743244 109.785629 16.402443 110.073006 362.169434 110.546738 16.438673 110.999451 85.468803 117.059372 179.720535 118.06469 1017.550354 138.010559 527.649902 138.126572 70.37487 152.117371 174.002945 154.041763 323.114075 166.034988 190.55452 166.041718 373.813263 194.060867 187.696594 209.084763 782.938477 305.152008 1252.683838 END IONS BEGIN IONS TITLE=CCMSLIB00016265948 PEPMASS=300.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=enazadrem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(O)c(C)nc(NCCCCCCc2ccccc2)n1 INCHI=InChI=1S/C18H25N3O/c1-14-17(22)15(2)21-18(20-14)19-13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,22H,3-4,6,9-10,13H2,1-2H3,(H,19,20,21) INCHIAUX=NRGYTONERIQIBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265948 SCANS=2019 41.039577 59.428379 42.033905 227.807419 44.049801 215.271774 53.040016 78.586914 54.034184 240.698898 55.018131 25.868595 55.054329 336.493256 56.049664 110.81469 58.030407 88.506523 63.022923 28.623497 65.038696 1177.031982 65.045052 36.976852 66.011848 11.241607 68.049599 373.479309 70.052216 66.972313 70.06424 107.221092 71.060715 360.491425 72.04438 89.477104 77.038544 99.245781 78.034645 97.050819 79.054527 205.979736 80.050446 44.647377 81.033226 28.615795 81.044258 105.800087 82.029282 200.461868 85.075806 56.091991 91.001083 34.501118 91.033638 15.018608 91.043831 48.034981 91.054359 22028.699219 91.063408 57.851341 91.066406 140.996841 91.07373 13.453028 91.199158 12.749737 91.3293 10.594204 91.762085 10.101135 91.867088 10.413584 92.014984 11.352175 92.060974 34.835709 92.3993 11.465106 95.060234 379.461182 95.068184 60.809467 96.045029 303.115112 98.060188 219.162659 99.055603 697.751953 103.054176 117.349129 105.050522 51.691017 105.069908 1080.977905 106.027916 26.901522 110.069283 32.785561 111.079636 46.260742 112.085793 34.077625 113.071396 118.559273 122.069389 76.530769 123.055519 1019.298706 125.070732 25.949945 139.073975 79.546631 140.081894 8467.310547 140.089508 210.936615 140.096985 88.852142 140.874084 11.677899 141.065308 108.559204 141.076004 89.573784 141.483414 10.969608 141.946259 15.170711 152.082047 141.604141 166.096573 82.082031 194.232788 11.644805 300.207001 5345.652832 300.219696 105.700996 300.226624 67.179962 301.200623 80.711861 301.227448 12.645395 END IONS BEGIN IONS TITLE=CCMSLIB00016265949 PEPMASS=330.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRENYLAMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3 INCHIAUX=IFFPICMESYHZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265949 SCANS=2020 39.023315 18.896538 41.038528 40.161179 44.05011 24.768782 48.804596 14.99585 65.038353 821.825928 77.037865 49.557156 79.05407 106.582718 89.778931 11.435074 90.969124 24.784851 90.985542 56.49577 91.004532 29.901918 91.015633 13.168877 91.026886 10.406076 91.037224 24.941545 91.045067 95.406738 91.0541 64741.789062 91.065308 966.814575 91.323296 17.694731 91.329369 123.568756 91.335426 96.553436 91.360596 16.287857 91.376877 16.4655 91.490738 14.325719 91.557243 14.131875 91.575722 11.079202 91.610023 13.063623 91.626648 12.284838 91.653366 26.274761 91.683876 20.588703 91.722015 19.36058 91.736847 12.412357 91.749496 11.149134 91.777336 10.885183 91.814728 10.05614 91.824203 11.411788 91.887787 10.224961 91.925812 15.494065 92.034416 15.062201 92.070747 19.026886 92.155258 15.216349 92.242912 19.969728 92.423843 11.121795 95.058975 13.363444 105.06839 27.389067 115.053276 646.188965 117.069855 1577.259521 117.080536 20.350044 119.08564 1276.409058 131.08606 21.674736 141.067032 14.199883 152.062012 276.362823 152.070251 81.37072 153.063385 39.525616 165.070679 180.890915 166.074814 208.226395 167.077133 44.290287 167.084991 1568.121338 179.083664 76.080849 195.116211 290.317841 195.12468 30.100828 196.122177 68.051743 212.138123 77.688583 212.143845 793.906738 212.151886 18.282536 238.157776 25.045174 285.166534 17.669249 330.221619 1032.693237 331.227448 59.882011 END IONS BEGIN IONS TITLE=CCMSLIB00016265950 PEPMASS=490.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-1436032 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1 INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34) INCHIAUX=RNMAUIMMNAHKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265950 SCANS=2021 37.007351 199.862106 38.014843 254.572144 39.023212 1573.616211 41.039139 5614.558105 43.054638 232.359604 55.054375 13169.741211 55.111671 17.415916 55.566048 21.894766 57.069878 4198.323242 58.079857 89.620224 67.054314 907.590332 68.992859 99.461235 69.032555 20.306072 69.059715 73.140579 69.069901 77395.96875 69.079643 1055.410156 69.310539 248.018219 69.315742 162.302383 69.480865 33.074631 69.584404 27.097641 69.602257 34.728882 69.70121 55.052715 70.151253 31.260252 71.087593 273.158997 81.069855 670.853455 83.085388 19604.388672 83.095116 325.191101 83.524506 16.488964 97.100296 181.697174 104.049271 97.473038 105.056534 107.685577 106.06398 211.681992 125.132835 926.450073 125.143059 71.392998 131.06076 560.747192 145.063095 980.263855 146.07016 1418.166138 147.599274 36.941727 158.070602 362.56366 160.086761 155.903976 162.068405 119.058952 176.031052 544.406982 176.046219 92.788284 204.078354 134.333725 220.088593 60.780949 306.085449 8507.320312 308.102661 47.705891 320.105591 125.71376 348.095551 1067.331177 349.100464 180.027161 365.808014 62.173065 365.84903 82.229202 366.029755 68.393547 366.059692 192.732925 366.106964 223855.5 366.128723 16127.029297 366.25528 53.714848 366.339905 50.247253 366.455658 20.801292 366.660034 260.252869 366.674072 692.152649 367.01059 26.254993 367.377777 21.705135 367.41214 46.170883 367.435394 78.022308 367.501343 62.887768 367.578979 43.143459 367.683441 18.094524 367.708618 35.487225 367.727325 23.867292 367.875885 22.072697 367.916321 45.428211 368.052399 28.702005 368.302399 37.584721 368.434814 26.637539 368.496704 20.967813 368.519073 64.997559 368.545837 45.456181 368.738403 27.088318 369.823212 15.571335 431.212708 96.390167 490.232025 31596.978516 490.252533 198.581772 490.562866 11.023851 491.496277 37.534733 491.846954 17.403868 492.486969 29.663275 494.880341 44.282661 END IONS BEGIN IONS TITLE=CCMSLIB00016265951 PEPMASS=397.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENADOLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)Cc1c2ccoc2ccc1)C1CCC2(CCCO2)CC1N1CCCC1 INCHI=InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3 INCHIAUX=JMBYBVLCYODBJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265951 SCANS=2022 39.02113 109.312912 41.039639 176.260025 42.034355 33.651245 43.018208 86.397026 43.054447 359.46994 44.049633 221.387955 45.033733 72.868156 55.018398 251.029861 55.05534 438.341217 55.06271 18.783695 57.034065 363.893402 59.049107 202.685211 65.037491 172.63176 67.054199 6530.065918 68.049713 151.903503 69.033501 3082.767578 69.069443 156.833008 70.064568 253.419403 71.048981 6956.154297 71.055656 128.50264 72.080971 78.134521 77.038902 310.957306 79.054237 1189.733765 81.033333 134.625534 81.069878 1235.053589 83.049042 581.31842 83.069405 62.114986 84.080315 181.721924 91.054375 5758.568848 91.062996 94.292519 93.069923 2692.606445 95.049408 4958.677246 95.061668 69.219193 95.085335 2188.69165 95.65712 31.527258 96.080673 233.102768 97.06517 1032.582153 103.053719 105.964584 107.085342 280.381592 108.080818 304.805206 109.064919 544.10199 109.088524 1344.462524 109.101601 1632.381958 109.107285 50.474365 111.081665 82.75502 112.112488 70.986755 117.070297 413.733795 119.085403 1284.371826 122.096039 572.616882 122.103813 32.672691 131.049408 11333.630859 131.062775 195.150986 137.096085 12968.636719 137.105164 176.550873 139.122849 80.98378 150.126556 689.326355 168.138214 17345.560547 168.152756 89.08744 168.933807 10.043092 168.991974 28.250782 169.131668 65.49469 170.469055 23.808676 190.086349 1171.537354 208.169571 193.655014 239.210541 32.072247 240.135651 195.94281 240.141953 192.470367 326.110291 41.9627 326.175079 43009.695312 326.196564 262.869659 326.323212 85.487 327.465637 22.703489 327.538849 11.207133 327.77359 12.969738 328.086945 19.87993 328.186554 337.87973 328.465759 13.962357 397.248444 89.702408 END IONS BEGIN IONS TITLE=CCMSLIB00016265952 PEPMASS=344.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fimx [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1 INCHI=InChI=1S/C16H14FN5OS/c1-18-14-7-12(19-9-20-14)13-8-24-16(21-13)22(2)15(23)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,19,20) INCHIAUX=UTPGRZGMQVAYAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265952 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265952 SCANS=2023 69.012772 116.0 74.016609 86.0 75.024345 362.0 79.01815 118.0 79.02932 29.0 95.029305 3312.0 95.039062 83.0 96.582542 35.0 109.044731 103.0 110.195808 11.0 113.041481 221.0 122.713066 65.0 122.758308 76.0 123.023666 9449.692383 123.03537 869.220154 123.04734 45.0 123.829086 41.0 124.185875 14.0 136.055328 1779.0 136.838898 12.0 142.724915 11.0 195.42366 11.0 206.048187 117.0 209.048462 85.0 239.259125 11.0 344.086853 108.0 344.097443 766.995483 344.118927 11.0 531.266907 11.0 542.138794 11.0 656.141541 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265953 PEPMASS=541.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-5596 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1 INCHI=InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34) INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265953 SCANS=2024 53.002605 70.609879 53.038715 283.371521 54.03352 117.604408 67.054092 172.79245 77.03775 76.426231 79.054352 363.800323 91.053917 274.295746 93.069893 196.335281 105.07164 85.390724 107.047882 259.130798 109.03968 51611.832031 109.051659 481.721924 110.03598 393.956024 110.065262 62.512249 118.064766 151.982468 119.049316 414.835205 121.065384 143.781067 125.014732 706.596558 126.065796 119.295761 127.013626 117.810539 127.050751 1495.697632 133.063995 173.429825 136.07576 651.492554 138.010605 256.337769 138.99353 83.879387 139.031601 83.846527 140.050079 159.592438 143.049698 76.109528 149.014801 67.182014 158.974792 472.853729 160.973251 195.343933 164.000351 100.192642 165.069733 197.720108 166.076065 110.029144 167.085617 213.119934 168.068573 128.740005 171.971268 872.763428 172.955795 129.769287 173.968719 511.572662 174.949661 76.546692 179.028275 60.617962 181.100357 98.197525 182.107697 56.890114 188.025604 142.522476 190.078217 93.492287 192.093414 170.828156 200.024902 64.119926 202.043655 78.760971 216.022644 92.625053 217.090225 225.593964 218.087524 54.312088 219.075378 88.567215 231.032242 44.102432 245.054504 55.983986 245.071091 46.342762 246.999969 61.167976 247.994537 71.538452 252.055191 153.278564 254.055374 73.854935 270.064514 69.72332 292.967316 79.381378 294.967102 63.607944 307.979004 385.460907 309.975464 274.072937 322.981842 92.808334 327.077789 43.985828 329.072357 107.605881 333.990051 54.472908 336.048798 50.989758 336.980347 51.844036 337.958984 55.485367 337.968292 73.423195 346.097931 89.426094 361.990234 1057.029907 363.059021 95.089798 363.987427 592.851501 365.051605 98.82946 373.990448 114.303329 374.026886 72.497887 376.026917 42.42131 377.001312 26515.310547 377.025085 220.279449 377.983063 188.733109 378.729889 54.299465 378.980438 52.360069 378.998596 24932.941406 379.023773 68.496231 379.981323 312.081757 380.065735 85.459969 381.058472 79.2967 381.068359 136.724564 383.062531 221.592987 388.005951 306.947449 388.042877 474.382355 390.043762 184.824661 391.038879 58.663475 398.024841 617.657837 400.008514 226.551392 400.020203 579.495422 401.037445 48.793457 402.003479 129.232529 402.997162 125.467209 403.010223 526.450867 415.708496 58.674519 416.037109 38628.242188 416.061615 225.40976 417.006805 80.296921 417.061798 119.931801 417.880035 43.668583 418.014099 111.958366 418.034729 32895.46875 418.058136 335.436798 420.064972 105.42276 470.01004 57.50803 485.035309 3149.769531 486.076965 55.014572 487.029968 2724.504639 END IONS BEGIN IONS TITLE=CCMSLIB00016265954 PEPMASS=356.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TIARAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cn1c(=O)sc2c1cc(Cl)cc2)N1CCN(CCO)CC1 INCHI=InChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2 INCHIAUX=HTJXMOGUGMSZOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265954 SCANS=2025 42.03476 152.504196 44.050137 407.477478 45.034641 114.672096 55.041904 156.285934 56.050285 394.672089 70.066002 848.839966 72.080444 88.050369 74.060364 225.890869 83.037521 118.016792 83.07325 486.161041 84.069336 572.099182 85.055206 77.428131 86.060722 524.900269 87.092163 550.387207 88.075943 1919.705688 90.034981 83.218262 97.075653 93.344696 98.059982 107.151108 98.082542 109.857796 99.000847 153.025696 100.076897 192.454346 106.994385 142.075043 110.998726 239.679977 111.068123 274.908691 112.100052 208.757065 113.107178 423.997437 114.092972 149.597046 123.092743 88.495804 128.095688 85.832108 129.102341 464.896301 131.118011 9959.819336 132.364868 25.865683 134.00621 2585.337891 142.972534 724.278381 162.012726 403.664917 169.982559 20731.664062 170.005249 75.73925 171.979813 2798.044434 197.977554 24214.003906 197.993225 85.832108 198.046295 14.487408 225.971542 3227.048584 227.967743 380.653778 269.016998 600.091003 295.03186 1463.703491 313.040619 1764.213623 315.034637 178.940216 338.074738 381.459839 356.08255 3253.937744 358.075653 262.897736 359.482513 12.520987 END IONS BEGIN IONS TITLE=CCMSLIB00016265955 PEPMASS=631.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1228237-47-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1 INCHI=InChI=1S/C25H27N8O8PS/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36) INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265955 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265955 SCANS=2026 41.041039 14.35335 46.739124 32.041039 55.040981 34.19199 65.038597 31.039555 67.055077 401.605072 68.049492 204.650208 70.066566 141.957947 70.072937 58.187 75.001808 58.4716 80.049973 997.184937 81.05722 243.612946 82.065567 721.648926 83.073517 2221.390869 83.081184 36.064625 94.064293 58.705349 95.060837 494.359283 96.043945 59.085297 96.081245 149.44165 97.039467 97.311195 98.06028 1586.219238 99.068176 76.409454 113.017006 1209.096802 113.025696 33.711895 129.012085 370.190979 131.027771 656.205078 132.054596 72.599289 136.087708 25.948004 145.006912 2320.802734 162.032867 273.671844 162.042084 50.960178 163.016861 611.630371 163.026901 112.526962 164.118149 105.976387 174.032898 3571.782227 174.042908 34.080349 177.030167 46.509346 226.062592 170.704895 226.070572 82.748169 226.08197 27.119316 228.080124 6197.416016 228.096695 80.285614 230.075989 281.929413 236.108429 30.76866 240.079407 56.433716 294.099792 84.455246 306.101318 243.98587 306.112885 36.14188 308.113586 367.708038 320.109772 73.926949 320.117493 74.909805 332.115509 111.799561 333.124207 31.908411 345.121338 165.787247 346.164581 39.239872 358.13092 170.686935 360.167023 132.641083 372.143646 181.927689 374.145386 60.805798 387.155273 1668.440552 387.160858 34.539131 388.130463 25.82666 388.164185 3688.319336 400.152985 34.019653 403.148224 25.1984 450.098328 649.445679 451.096741 32.478775 452.099152 58.49894 469.196289 48.649029 469.212921 49.266556 521.170471 1949.373047 522.178101 181.869095 523.160095 98.375259 524.187622 21.020313 533.152954 111.497643 533.171387 9263.904297 533.191406 47.019016 534.197083 42.170803 534.271851 33.056217 534.878296 17.016966 535.205933 18.563692 535.230652 34.286415 551.183716 32.19035 631.15033 28.001953 632.157532 15.85233 END IONS BEGIN IONS TITLE=CCMSLIB00016265956 PEPMASS=653.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1228237-47-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1 INCHI=InChI=1S/C25H27N8O8PS/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36) INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265956 SCANS=2027 521.166992 249.197586 543.154602 1685.479126 623.111755 76.665588 END IONS BEGIN IONS TITLE=CCMSLIB00016265957 PEPMASS=493.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=relenopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(OC(N)=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31) INCHIAUX=KGMMSPVVHZGPHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265957 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265957 SCANS=2028 43.019302 50.910072 44.050388 54.867023 73.12928 60.344139 90.03286 76.52607 93.057014 149.74939 94.064323 45.235195 96.08197 118.797928 98.096153 102.152443 109.044746 101.984375 110.096611 1437.037842 115.054604 411.94455 120.045319 52.928486 126.010391 450.731537 127.123329 592.066345 128.027237 190.256699 135.060699 4066.768066 140.998169 165.295578 141.998444 71.879532 154.005569 114.040268 156.017578 123.38163 168.992401 229.517746 183.028549 88.282646 183.918961 25.147326 183.978531 11.57915 183.986969 31.120649 184.003403 25.037405 184.015884 48701.664062 184.025742 149.008087 184.032852 122.553185 184.045258 12.721064 184.236954 23.276684 184.411133 21.011871 184.672394 22.98793 184.991714 21.579538 185.007828 134.413071 185.031967 43.238026 185.051346 66.2006 185.38446 10.400381 185.547546 11.820951 185.802811 25.123667 186.012985 7940.203613 186.026871 247.398315 186.103226 17.972601 186.939774 19.719822 232.147522 266.470825 267.089783 1267.306885 279.087738 62.875538 292.091766 14.272324 310.11438 99.159164 310.132172 16017.145508 310.154083 193.342316 311.145294 84.399483 311.153992 42.804985 312.148132 113.930542 312.158905 80.78849 432.187256 130.592636 434.181671 117.291397 493.19754 50.435295 END IONS BEGIN IONS TITLE=CCMSLIB00016265959 PEPMASS=304.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160663 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)[nH]cc(C(=O)NC1=NCCS1)c2=O INCHI=InChI=1S/C14H13N3O3S/c1-20-8-2-3-11-9(6-8)12(18)10(7-16-11)13(19)17-14-15-4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,16,18)(H,15,17,19) INCHIAUX=CQWHFZAOFQFIRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265959 SCANS=2030 44.052689 878.331726 103.033279 14387.374023 103.043167 417.901337 103.378143 40.17223 103.88903 44.242794 105.029907 147.235977 119.050957 114.388466 131.036972 1545.756348 146.059769 813.524231 148.113205 47.565247 158.059662 316.726837 159.031891 1344.043945 174.054657 391.50531 187.025772 103.121399 202.049866 4417.390625 205.03743 132.068298 220.060562 86.58725 END IONS BEGIN IONS TITLE=CCMSLIB00016265960 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MLN-4760 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28) INCHIAUX=NTCCRGGIJNDEAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265960 SCANS=2031 42.0378 174.469009 56.051716 224.362289 58.032631 177.766998 68.051476 446.0242 81.046028 6383.303223 81.056717 12.553199 81.061745 60.787872 83.0616 2147.823486 86.025337 1101.900635 86.097214 211.362289 88.040779 408.468689 93.045662 1606.847168 93.057869 46.574078 95.060921 5065.253906 95.069977 174.655579 95.686958 24.383163 96.080826 144.339066 98.096916 204.171371 107.060722 363.722076 109.06395 2321.487549 110.071869 9629.579102 110.080063 89.000336 111.055161 269.247589 114.018349 266.108063 122.072105 314.641388 123.000168 407.94812 124.087151 383.765656 132.028824 673.534973 135.078323 123.595955 136.114273 84.361618 149.108566 147.085846 158.976181 8438.912109 158.986679 142.745453 160.973251 2063.772217 164.026688 140.000336 164.118607 243.837402 178.039261 145.064636 178.134415 1038.741089 180.148117 1004.353638 195.983078 260.213806 198.993637 102.617172 205.052689 963.396973 205.062317 48.871723 206.106201 40.127609 212.001129 157.148483 220.04184 105.1064 224.138626 266.447479 227.015182 128.723236 239.013885 3520.495117 240.022476 3654.164795 240.050934 11.659595 241.01152 1363.766968 241.304428 42.234009 246.009033 83.745117 251.010971 422.011139 253.029953 2774.852539 253.044037 89.850845 255.025208 897.931702 256.065796 72.531654 268.040222 4089.050049 269.024628 756.408142 270.037109 1291.413208 271.0242 230.776154 297.019257 814.938721 299.016724 226.106064 313.038452 170.127274 314.036133 332.957916 314.046997 797.705811 316.042969 214.278427 336.100311 121.957909 338.119598 522.08252 339.117188 143.352844 366.113281 152.297974 382.109253 704.895081 384.122223 588.813843 428.113708 1973.984131 430.113312 756.593689 431.940155 70.510773 END IONS BEGIN IONS TITLE=CCMSLIB00016265961 PEPMASS=308.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SULFASYMAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc(CC)nc(NS(=O)(=O)c2ccc(N)cc2)n1 INCHI=InChI=1S/C13H17N5O2S/c1-3-11-15-12(4-2)17-13(16-11)18-21(19,20)10-7-5-9(14)6-8-10/h5-8H,3-4,14H2,1-2H3,(H,15,16,17,18) INCHIAUX=ZQMQGBHQZZQTJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265961 SCANS=2032 53.9743 53.446182 56.052094 16273.758789 56.271904 12.909238 63.025284 686.18158 63.987896 146.801331 65.04039 297.771088 74.017967 175.388046 75.024704 2726.874756 75.030647 97.123062 79.041267 173.937836 79.981308 202.600098 80.051506 300.987061 90.034904 7177.71875 90.801193 23.412687 91.042679 252.771545 92.050713 648.552368 93.034767 87.528969 100.024551 29.844688 105.045441 698.80304 106.028175 65.687012 107.013351 105.401466 107.060913 3163.911377 108.044899 1435.924683 109.029755 530.624573 110.990189 58.913673 117.045326 3922.899414 118.053169 7635.726562 118.068237 106.318855 118.728012 21.867476 133.040283 3731.855469 135.056061 801.442017 138.985352 890.100891 138.993195 131.557602 145.051773 2037.734253 156.012573 74.316917 172.085403 89.579353 173.094437 525.839966 181.006683 7677.222656 181.027283 36.34203 184.018845 235.022064 198.033264 21002.789062 200.064178 25.015045 227.12999 115.841026 228.137741 420.925781 236.048294 156.045883 253.075272 12719.522461 253.092026 121.207443 253.986542 14.624235 255.064545 57.56031 255.070328 110.128731 308.117157 11785.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016265962 PEPMASS=307.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-142721 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1 INCHI=InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18) INCHIAUX=ATCRIOJPQXDFNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265962 SCANS=2033 59.993416 354.516449 63.025391 218.128998 65.040466 757.341919 67.030998 3276.542725 74.932549 332.388489 78.942329 281.588135 90.03331 98.776443 91.055244 4696.681152 92.025429 261.600159 92.049377 124.564774 103.00647 2675.977539 105.004105 138.458862 116.048767 128.541275 117.057137 1407.157471 117.066048 203.150589 118.029091 6257.431152 118.042572 100.164665 119.049591 347.247192 120.044502 588.824829 126.012459 2211.990234 126.676399 42.588276 128.001251 1338.974731 136.038559 649.518188 144.962067 1081.392334 146.022827 32.035255 146.060318 41534.703125 146.07486 260.377014 146.312881 13.117655 146.857666 24.094151 146.920334 30.035255 147.925446 12.376469 161.988846 11965.624023 163.985336 586.376343 END IONS BEGIN IONS TITLE=CCMSLIB00016265963 PEPMASS=534.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162905 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(C#N)cc1 INCHI=InChI=1S/C31H43N5O3/c1-4-15-36(16-5-2)31(38)29(33-30(37)27-11-7-26(24-32)8-12-27)23-25-9-13-28(14-10-25)39-22-6-17-35-20-18-34(3)19-21-35/h7-14,29H,4-6,15-23H2,1-3H3,(H,33,37) INCHIAUX=CJXDDWGWTFANQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265963 SCANS=2034 41.045177 109.919678 42.037811 491.298706 43.057755 467.889191 44.053005 146.35849 56.052208 541.096436 58.067612 2217.337158 60.083122 1883.484985 68.052254 58.615494 70.066833 11565.600586 70.073792 122.621742 71.074722 736.723633 75.024384 56.457088 82.066742 124.145912 84.06971 43.095539 84.081902 2841.727539 85.077721 686.388855 86.097473 1890.401733 86.109886 40.015518 96.081894 120.222099 97.077156 434.187958 98.084724 2832.958984 98.097244 3592.358887 100.101173 403.197693 100.112289 230.090683 101.1082 1473.192993 102.034279 285.658142 102.128464 20919.173828 102.139435 172.12912 102.853302 15.897652 111.091942 166.28772 112.100395 66.563454 113.107819 17429.332031 113.120697 103.167892 113.279129 13.799901 114.10421 169.751144 114.11953 140.441879 116.04982 88.421616 127.12265 232.623703 130.020782 29.609684 130.028809 7140.992676 130.040039 265.315125 139.123718 108.54702 141.139084 7859.964355 142.135193 68.133926 159.080872 72.823639 175.09639 148.165482 247.17952 168.022964 261.196045 135.07814 273.184418 249.961319 277.190735 671.991882 305.125916 85.033936 305.186768 115.041046 306.131348 98.748039 348.169373 150.252777 376.168762 52.748829 389.221954 16.747101 389.233643 691.683105 405.205139 99.970535 405.228241 26154.570312 405.249512 77.69976 405.253906 48.657089 405.311798 15.73027 406.256927 56.157867 406.527588 24.729788 407.241241 76.664177 407.281769 17.67589 408.038879 22.396959 408.689453 19.044035 433.222961 9376.458984 433.247833 104.5737 435.457092 16.346413 534.343872 13769.902344 534.395752 14.055445 537.14679 16.506336 END IONS BEGIN IONS TITLE=CCMSLIB00016265964 PEPMASS=345.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gastrofensin AN 5 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1 INCHI=InChI=1S/C19H21ClN2O2/c1-3-24-19(23)21-18-6-4-5-15-16(11-22(2)12-17(15)18)13-7-9-14(20)10-8-13/h4-10,16H,3,11-12H2,1-2H3,(H,21,23) INCHIAUX=FPTRJSPPLNSVIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265964 SCANS=2035 41.029587 67.824242 42.037838 157.294144 44.039276 68.600266 44.053211 6368.125977 44.058697 125.145645 44.506638 13.803612 45.050083 45.327904 45.46283 14.481271 62.028042 54.706684 89.041252 96.468987 91.054985 183.885498 95.029968 191.868973 101.040192 44.131504 103.05571 71.152016 104.050179 31.180735 106.062973 121.075432 115.054558 50.976772 116.049484 73.326309 116.062866 15.279056 118.065979 509.486633 120.080887 166.215485 123.023926 979.807373 123.035103 182.062531 125.015587 3455.988525 127.013733 182.065033 130.064667 294.029449 131.073853 570.107361 132.0448 685.177856 133.074799 95.442635 136.056732 51.257175 137.014847 42.136223 139.029526 31.179489 144.044098 64.558403 145.074799 180.132599 145.088669 65.175148 146.060776 167.515381 146.084091 402.734406 146.097794 56.382706 148.109772 27.543648 149.015121 330.873871 150.05513 93.112343 151.019577 43.548214 152.025665 716.115356 153.04538 37.063965 154.022919 130.018845 156.044342 204.500809 158.060303 25.51181 159.052307 63.291115 159.091782 159.428207 161.079163 27.067043 161.107101 97.921555 162.05513 98.362183 165.065628 29.462116 165.071091 25.769606 166.043427 256.787628 168.057938 87.369225 172.061798 208.34166 173.069946 292.278595 177.070267 54.8083 178.077133 670.113586 178.089142 43.101738 180.090256 30.921579 185.071228 51.278423 187.085236 257.897614 189.070786 36.119045 190.077957 91.97937 191.077255 27.952238 192.094086 100.987732 192.101898 114.276169 193.088638 315.109924 194.106293 50.239811 195.104385 286.947357 199.029129 30.472015 201.046906 64.012215 202.08963 37.523975 203.080856 61.00713 207.099594 97.813751 207.106476 73.121277 209.118332 53.298653 212.618927 29.433846 213.047089 609.156494 215.044296 61.680187 217.094833 35.856422 219.111832 92.034935 220.07486 230.399155 223.133881 16.940142 225.045364 119.831947 228.050522 34.213238 228.059097 366.589203 230.070526 46.092522 230.073318 421.221954 233.082382 136.29483 233.126831 93.248772 237.142776 45.152561 238.042862 90.790321 239.095078 64.365746 240.058609 250.722504 242.072968 433.23175 244.090134 162.244858 250.087463 33.103634 254.033157 40.85844 256.052002 887.255554 256.094238 54.965698 258.071228 43.664402 258.106567 143.851807 260.105377 13.83619 267.125488 34.382835 268.053436 554.644775 270.06958 193.373764 270.103485 25.056921 271.092285 22.901278 271.099335 250.019318 271.103729 39.9758 273.096405 70.083153 273.114899 831.242188 274.05545 34.939255 274.063263 743.11261 284.088074 37.297482 285.056702 40.468185 286.060883 97.218697 288.078766 66.95388 297.072388 44.166145 297.07962 394.674225 299.076569 184.653427 299.094391 4393.628418 299.109528 17.131086 299.11908 85.32238 300.532806 16.740894 301.091309 337.075867 315.091583 158.584702 317.105438 1601.308594 318.114532 59.791298 327.125366 51.649864 343.111542 25.943232 343.121246 749.837463 344.098907 68.914185 344.126831 20.296658 345.120483 215.884521 345.136719 5383.993652 345.154083 86.544144 345.167755 17.016312 END IONS BEGIN IONS TITLE=CCMSLIB00016265965 PEPMASS=308.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amprotropine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3 INCHIAUX=ORXLOAFNULMXBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265965 SCANS=2036 33.365498 39.591183 38.020214 86.901726 39.027096 772.305664 41.042439 2056.967773 41.04813 85.262253 43.021877 244.987213 44.053131 298.741089 45.037365 904.592041 46.068386 304.79184 57.035732 108.606247 57.072506 238.573547 57.548187 17.923096 58.067459 1459.828247 67.05619 241.895905 69.071907 2518.799316 69.076187 119.819862 70.066689 467.246094 72.082413 972.749756 74.098167 7313.103027 74.103905 111.022888 77.040169 3961.102295 79.055656 5835.960938 79.060783 239.774475 84.080986 187.1409 85.087914 174.810211 86.09771 14833.964844 86.109634 195.253311 91.055359 3858.708496 93.070786 1795.567871 95.051147 60.493309 98.097046 2469.410645 100.113831 77.048065 102.046753 715.447571 103.04142 78.928833 103.055038 48754.398438 103.062241 57.820663 103.067451 623.127686 103.350441 63.540359 103.356575 23.304441 104.201874 24.238815 105.047096 396.027069 105.071617 322.77359 106.555527 13.650336 107.050369 333.308685 112.112518 624.02655 113.121056 997.146729 115.05558 165.25499 121.0653 15718.650391 121.078369 88.792076 131.049194 909.636536 142.159729 8306.257812 149.05986 348.752991 160.169861 7592.937988 171.116882 474.839844 177.151581 53.894684 235.133087 1404.877441 278.209839 118.208054 308.222076 5686.927734 309.219299 78.31765 END IONS BEGIN IONS TITLE=CCMSLIB00016265966 PEPMASS=515.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=relenopride [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(OC(N)=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31) INCHIAUX=KGMMSPVVHZGPHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265966 SCANS=2037 110.097191 167.11116 184.016403 725.67627 186.012955 118.2817 310.130341 453.295868 END IONS BEGIN IONS TITLE=CCMSLIB00016265967 PEPMASS=519.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bn80933 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(CCC(C)(C(=O)N3CCN(c4ccc(N=C(N)c5cccs5)cc4)CC3)O2)c(C)c1O INCHI=InChI=1S/C29H34N4O3S/c1-18-19(2)26-23(20(3)25(18)34)11-12-29(4,36-26)28(35)33-15-13-32(14-16-33)22-9-7-21(8-10-22)31-27(30)24-6-5-17-37-24/h5-10,17,34H,11-16H2,1-4H3,(H2,30,31) INCHIAUX=STCYUKSGPHEXDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265967 SCANS=2038 41.04258 158.111328 43.021427 266.579926 55.056229 83.329292 56.05249 89.261574 67.056381 45.802471 68.05159 29.735176 69.035637 625.032837 70.068085 92.733459 79.055595 44.894459 82.066498 33.314758 83.050728 62.943115 91.05558 69.166443 94.066254 25.034397 97.065819 38.687977 105.059502 45.946335 105.069695 43.614868 106.065025 53.379047 107.061401 70.193993 107.086838 29.11525 110.006676 516.708923 110.097298 29.637552 111.081284 56.504555 112.076958 87.431946 116.051514 23.968056 118.066444 73.239754 119.073265 154.422058 119.084778 38.971062 121.075844 91.229492 121.102448 95.851257 123.081055 17.74703 124.075058 28.015383 125.058762 181.331772 129.068481 41.63826 130.064529 18.622017 131.072891 160.354889 131.085953 55.126354 133.07457 116.339905 133.099625 56.395653 135.042206 37.005978 135.081436 166.097778 135.091461 488.226654 135.097046 33.455822 136.08786 121.439262 137.095947 141.475891 144.079544 54.817947 147.077423 21.421772 149.058975 34.451767 149.096756 310.510529 159.116669 191.060852 160.103882 15.924701 161.098145 111.485344 163.03331 25.751478 163.108917 39.51366 163.112595 114.858406 163.117538 53.782646 165.085526 51.766834 165.091278 385.269867 172.08783 36.27763 174.088486 24.243477 174.103546 56.514072 175.11293 70.739418 176.083908 79.726898 176.116241 25.800932 177.089142 32.73399 177.126663 687.81842 187.110626 293.805878 189.130493 20.555944 190.098633 409.425842 203.107605 100.582039 203.116959 23.081907 205.122589 6571.629883 205.134399 146.658234 205.143799 57.70406 206.768539 24.847954 213.047348 32.59235 215.106064 38.246223 228.154129 49.155098 230.074615 128.663376 231.101898 73.723259 244.086563 34.985695 244.094086 71.317978 246.160202 18.395145 270.105652 163.873932 285.117981 122.474075 287.133087 3009.008057 287.146912 83.161789 338.123535 48.50264 338.133301 741.130432 338.142212 79.387985 349.904144 25.694208 355.146912 185.086105 355.15863 8024.364746 355.175232 39.145424 355.182739 44.106197 355.195587 25.045784 356.179596 42.483356 356.311157 30.966492 356.610077 16.184736 357.162506 24.7591 357.169861 47.811077 501.207367 60.867031 502.215698 587.322632 502.220398 69.521996 503.20932 80.075951 503.21402 18.954597 519.201294 68.362396 519.209167 37.107533 519.220276 45.939098 519.242065 20998.429688 519.266907 128.840485 519.27417 43.308765 519.912109 16.207146 520.276428 149.302933 520.716309 15.352388 521.234436 33.50972 521.242493 1327.671387 521.988892 16.181431 522.0401 20.352365 522.720764 23.939405 947.83374 28.459688 END IONS BEGIN IONS TITLE=CCMSLIB00016265968 PEPMASS=422.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BENDROFLUMETHIAZIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O INCHI=InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) INCHIAUX=HDWIHXWEUNVBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265968 SCANS=2039 77.040665 122.495895 91.05529 822.760742 103.053696 75.817886 105.03511 166.99678 118.065048 80.374268 119.073387 428.957703 120.081772 862.53479 158.021759 40.491394 239.00824 151.762497 255.002396 102.2062 261.074677 165.144028 270.981537 69.120796 286.976166 39.072292 299.019867 14.129725 324.029541 41.902164 END IONS BEGIN IONS TITLE=CCMSLIB00016265969 PEPMASS=431.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=budesonide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3 INCHIAUX=VOVIALXJUBGFJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265969 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265969 SCANS=2040 41.04285 64.521858 43.022118 196.035828 53.04129 54.42347 55.020889 105.026138 55.056923 240.158905 59.051735 71.540962 67.056587 55.212017 69.071228 122.928711 71.053925 74.943726 77.04039 159.788422 79.056198 304.137604 81.071877 281.530457 91.055664 515.77594 93.070976 448.333893 95.050819 119.907303 95.086037 92.347038 101.024933 157.739944 103.055359 77.627213 105.070763 550.722656 107.048553 72.800362 107.086525 233.376175 109.065353 596.481995 116.938492 10.897837 117.070442 261.282318 119.085999 692.965759 121.065575 1822.395752 121.08799 34.684242 121.100876 47.3279 125.060837 50.619057 127.05574 52.474133 128.062714 195.678619 131.049194 33.309059 131.085373 461.350006 132.057159 285.381531 133.068817 84.082451 133.100739 149.754059 135.081024 408.493835 137.06102 255.276169 139.077682 41.245686 143.085464 268.566559 144.057587 43.34763 145.064804 506.401794 145.10437 40.678806 146.10553 68.979271 147.080719 2761.565186 149.060104 39.977577 153.09285 27.860666 155.070145 30.616276 155.084595 170.724487 157.101059 99.878517 158.072861 291.124634 161.095596 204.406372 163.07518 106.049911 169.065536 68.462158 171.081177 978.693298 173.096527 1417.50769 179.087219 149.587692 183.079147 203.286774 185.060287 65.055412 185.095169 409.81778 192.092163 94.731453 195.078857 77.422707 197.096619 170.280121 199.113937 158.695709 201.090607 69.491158 205.100006 58.305096 209.095154 159.708908 211.112366 330.811676 213.132172 60.098305 215.106339 71.526985 215.142471 32.589397 219.113144 27.327105 219.121078 14.91366 221.090439 71.427063 221.097443 33.604744 222.106339 45.070343 223.108932 145.310532 225.126312 694.529236 225.132507 63.40382 226.097961 77.911087 228.109955 64.625359 234.101059 31.393335 235.108368 122.317108 237.12822 581.00116 239.141525 164.521881 241.158707 224.280365 248.123108 110.087257 249.122375 45.581703 261.126709 181.77652 263.142517 409.13559 265.157013 450.05307 265.166138 69.736649 272.12265 36.830379 274.130707 50.732952 275.146698 76.019249 277.123047 127.371651 277.158173 382.75647 281.152252 120.043121 283.171326 193.167389 287.139282 81.600906 295.170349 191.498154 313.181549 64.583466 323.160583 145.961258 323.167908 134.603317 325.180176 71.489159 341.175232 51.217571 413.236389 77.495789 END IONS BEGIN IONS TITLE=CCMSLIB00016265970 PEPMASS=408.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PINADOLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCl)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H19Cl2N3O3/c20-10-4-3-7-18(25)22-23-19(26)24-12-13-5-1-2-6-16(13)27-17-9-8-14(21)11-15(17)24/h1-2,5-6,8-9,11H,3-4,7,10,12H2,(H,22,25)(H,23,26) INCHIAUX=OUNSOXPSCMCFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265970 SCANS=2041 39.025135 121.276962 55.031624 156.033432 55.056969 1928.203125 59.063114 63.44051 62.310867 44.349392 63.003292 84.068832 65.039818 90.282532 77.035278 32.327106 85.077614 775.940674 91.031815 1211.330933 91.055939 513.0672 99.056526 131.531631 110.999802 212.370041 113.071945 994.088013 119.026123 133.773193 138.00943 102.745331 141.067383 263.896118 152.062332 192.708298 166.006195 200.159943 166.065567 165.706329 167.049606 61.791874 168.001556 108.717468 169.090363 209.23436 177.043396 500.901672 179.072922 773.291687 181.066528 744.427429 195.068146 63.276958 196.075562 2647.58252 197.083603 5797.967285 214.041794 3725.330322 215.026047 81.485085 222.05513 765.05957 223.062439 1811.352661 230.037415 436.615204 232.052567 7898.576172 232.068298 133.445648 234.042908 222.134048 258.031311 1632.218018 258.045013 113.752869 260.028168 172.717468 273.043854 507.678131 290.069244 1163.796265 445.28772 10.570633 END IONS BEGIN IONS TITLE=CCMSLIB00016265971 PEPMASS=430.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PINADOLINE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCl)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H19Cl2N3O3/c20-10-4-3-7-18(25)22-23-19(26)24-12-13-5-1-2-6-16(13)27-17-9-8-14(21)11-15(17)24/h1-2,5-6,8-9,11H,3-4,7,10,12H2,(H,22,25)(H,23,26) INCHIAUX=OUNSOXPSCMCFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265971 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265971 SCANS=2042 43.021679 68.664345 109.065704 104.85038 113.072052 115.234024 197.083344 215.841446 394.095123 253.141342 396.091339 128.514069 430.068451 214.60643 END IONS BEGIN IONS TITLE=CCMSLIB00016265972 PEPMASS=528.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gliquidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265972 SCANS=2043 55.019958 222.824677 55.057148 1779.864746 69.034874 591.249756 77.040466 2130.959717 79.05603 365.001495 83.086685 3922.166504 91.055084 1671.4823 99.098549 50.332832 100.113014 3744.779541 102.047623 353.745392 103.054733 24607.498047 103.066429 251.184448 104.426201 22.581301 105.034317 232.376511 105.070557 10622.316406 105.081848 133.298279 105.874641 19.066566 107.088127 68.11129 117.070175 9325.492188 119.05014 645.571106 119.086021 3603.028076 120.080467 202.014206 121.065155 2963.13623 129.069901 889.451172 131.060318 10091.481445 132.008087 46.46088 132.055588 140.768295 133.065277 1635.887329 134.08046 361.717834 137.744797 17.421242 139.02121 150.517273 144.0802 85.642784 145.064682 299.539673 147.067307 35.522362 147.080093 8227.732422 151.021072 912.683899 154.064377 76.586388 160.074203 558.119385 161.060043 2766.36499 167.016083 20321.798828 167.030624 66.914139 167.795578 30.098579 169.011093 743.262634 172.076218 166.477631 173.060287 197.245926 174.09169 2501.941895 174.101715 107.775917 175.075699 2014.688232 176.072464 109.903961 184.074356 244.726105 190.086304 440.043671 202.067307 48.253551 202.086792 15504.382812 202.098022 135.564545 216.1026 112.421242 218.081375 1251.817505 220.099792 70.10112 232.097214 360.319061 234.080139 198.064026 238.052231 312.493866 266.152557 295.088409 294.149353 2980.926758 304.131744 1120.993042 322.143097 10990.744141 338.136719 680.582825 340.098938 234.272858 356.095306 989.210144 358.10965 1062.43689 368.094086 233.45575 385.872162 43.837399 386.10614 17957.787109 386.137299 108.859238 387.137146 91.647865 403.131836 1637.939209 404.117615 1749.291748 900.477905 11.354674 END IONS BEGIN IONS TITLE=CCMSLIB00016265973 PEPMASS=550.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gliquidone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265973 SCANS=2044 425.112518 789.751587 451.094666 136.204437 550.197144 214.038193 END IONS BEGIN IONS TITLE=CCMSLIB00016265974 PEPMASS=461.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Veledimex [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30) INCHIAUX=LZWZPGLVHLSWQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265974 SCANS=2045 39.029144 87.553841 41.042648 126.309334 55.05669 269.086578 57.072891 451.569061 58.067577 1157.763306 69.071777 2483.083984 70.067802 394.187744 71.08609 57.526211 72.082535 1279.241455 84.082146 143.705246 86.097832 2612.300049 98.09742 84.646294 113.120079 108.294754 119.08506 110.077873 128.144073 5395.699707 133.064453 397.263428 133.07608 133.393738 147.067657 92.941048 162.090546 188.040024 173.057785 671.047607 177.104141 139.318039 184.072311 255.780945 266.155212 236.951935 284.200256 111.572769 289.223022 86.488358 309.160614 4117.948242 311.209656 1345.315918 349.152008 1282.744263 421.282837 65.313683 461.278107 767.091614 END IONS BEGIN IONS TITLE=CCMSLIB00016265975 PEPMASS=439.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Veledimex [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30) INCHIAUX=LZWZPGLVHLSWQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265975 SCANS=2046 39.026764 106.868698 39.033096 60.677334 41.042107 202.518463 43.021225 102.851295 43.057369 166.601822 45.037434 61.487114 51.026073 135.379013 55.020618 1535.283203 57.072731 440.159515 71.08783 174.671127 77.040237 2869.421875 78.983078 87.121445 79.055717 6774.70752 79.065933 130.861664 91.055206 7286.209961 91.976753 28.778687 93.071167 2808.852783 93.078247 147.289078 103.054733 5626.935059 103.061424 66.993309 104.781807 63.605576 105.017075 44.424465 105.046898 202.947617 105.059586 64.5653 105.070518 59110.433594 105.082657 764.054993 105.159904 10.287648 105.370399 41.706223 105.624863 18.151115 105.635605 13.801331 105.680023 26.821901 105.9095 12.267963 106.012894 20.175406 106.098366 24.534012 106.4058 15.712086 106.700706 18.907053 106.75116 11.580159 107.049583 967.598755 107.055336 66.717224 107.086967 325.685883 109.064445 183.102051 111.669968 10.952436 115.019371 10.892355 115.054718 2203.880371 115.068405 119.645119 117.070244 327.512238 119.053299 96.659691 119.062645 346.934998 120.057503 2461.094971 121.065208 24016.773438 121.075523 259.864105 123.08075 2487.996826 130.04071 70.535278 131.050232 257.511505 132.057404 768.011658 132.989655 35.375217 133.000854 16.359493 133.028152 42.052658 133.0522 70.043114 133.065109 64897.152344 133.077393 2651.199707 133.398758 25.921377 133.406006 22.760296 133.518509 14.06738 133.535614 33.222313 133.855331 13.374714 133.92897 11.21644 133.935257 34.99567 133.969482 27.183725 133.99617 48.077213 134.055176 32.261585 134.085861 20.412292 134.428329 16.786112 135.015381 14.253134 135.04364 54.871742 135.072739 155.035339 135.080841 9461.277344 135.089462 246.730331 135.097672 46.213871 136.302246 10.850427 137.321075 18.178205 145.06485 4886.682617 148.051895 1463.504272 162.877518 20.177708 163.075623 57181.308594 163.085541 57.226398 163.091217 496.838989 163.446671 94.172455 163.454712 69.982735 163.973175 21.961765 163.997375 20.274609 164.232651 33.676048 164.360352 15.997183 164.432037 28.929802 164.963135 19.347347 165.361725 44.264385 END IONS BEGIN IONS TITLE=CCMSLIB00016265976 PEPMASS=545.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8365433 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)cc(CCCCN2CCCN(CCCCc3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H48N2O6/c1-34-26-20-24(21-27(35-2)30(26)38-5)12-7-9-14-32-16-11-17-33(19-18-32)15-10-8-13-25-22-28(36-3)31(39-6)29(23-25)37-4/h20-23H,7-19H2,1-6H3 INCHIAUX=NFASVSOLOYQBEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265976 SCANS=2047 44.050293 128.62616 58.065289 965.270325 68.049324 104.053452 70.065567 593.861145 72.080872 2928.614502 72.086525 78.742645 75.043457 127.575455 82.065338 109.54644 84.081253 806.367798 86.096588 94.407005 91.05423 127.383675 96.079788 220.477707 98.096535 1536.043579 98.104652 66.784363 105.068596 60.689068 105.072388 51.431255 107.047714 161.246384 109.064934 60.730057 111.091827 188.781845 112.101616 52.571312 112.113876 119.993813 113.107086 220.824158 117.069328 123.480713 121.064575 426.967804 123.081459 81.664978 129.074173 51.158817 131.084015 100.320061 133.064743 100.364784 136.052109 228.937317 139.074661 62.387657 145.061295 67.784569 145.066315 35.840473 147.082687 171.62648 148.050537 59.123512 149.059357 49.903667 149.095871 429.456879 149.103119 59.3125 151.075348 475.949463 154.063858 87.637817 159.078934 134.160599 161.060181 60.765633 161.096252 482.590637 163.074203 32.914433 163.078506 76.028664 164.083069 537.439636 166.062271 825.64386 166.072662 56.716167 176.082458 133.388702 177.082993 41.778629 177.089752 269.674347 180.076859 98.078812 181.085541 2163.493164 181.092926 91.610161 183.102325 105.279045 189.091675 114.875053 190.098679 448.29007 191.105835 989.933594 192.114182 4333.253418 192.133041 52.704376 193.085678 125.439575 195.102554 94.729126 196.104614 72.792198 206.092133 68.883026 208.10936 663.822021 209.107162 66.222336 221.116547 751.634888 223.132645 4788.401855 223.151459 56.038891 234.14711 30.807261 235.132065 131.938736 249.149704 52.169384 252.159149 262.624969 266.175537 1268.991455 267.186096 70.613312 278.175293 117.851852 280.190826 3608.38501 290.175568 41.396709 293.186768 41.719418 294.206085 311.400269 294.21347 155.47644 320.213348 109.646812 321.216614 280.225372 323.222656 54.194916 323.234161 133.393509 335.233765 206.817474 460.267822 79.914238 515.312195 61.017853 517.327393 745.855225 543.342102 412.480286 543.364136 93.779877 544.349792 84.045403 544.813171 19.893528 545.358276 19370.210938 545.387329 119.477272 546.831848 17.901722 546.92157 18.378082 547.369202 280.307617 547.478455 19.234905 547.805908 20.011803 547.860168 24.845753 END IONS BEGIN IONS TITLE=CCMSLIB00016265977 PEPMASS=292.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZOLAMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CN(CCN(C)C)c2nccs2)cc1 INCHI=InChI=1S/C15H21N3OS/c1-17(2)9-10-18(15-16-8-11-20-15)12-13-4-6-14(19-3)7-5-13/h4-8,11H,9-10,12H2,1-3H3 INCHIAUX=KYBJXENQEZJILU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265977 SCANS=2048 37.115463 18.298277 39.023308 107.477684 44.049538 107.420227 50.015606 128.604126 51.023129 324.089447 53.039349 165.043747 55.018494 389.038208 56.049244 60.712132 58.065178 130.223541 65.038673 823.881897 67.055443 114.765656 70.065643 210.347702 72.081039 969.437622 72.086052 123.509735 72.092216 46.5784 77.01973 76.480064 77.038597 10258.347656 77.047737 145.415329 78.04129 229.447647 78.051064 243.735657 79.054443 132.564148 81.035385 161.868271 91.054108 8824.985352 91.059158 99.484535 91.066765 61.344658 93.033897 11.483342 93.069359 937.737183 95.049332 412.069733 95.056938 51.369095 96.050964 44.526325 103.053795 328.595001 105.033974 267.187286 105.044952 355.091095 106.041 1691.658813 119.603035 15.571803 120.941963 116.69548 120.984245 13.348738 121.031601 22.742983 121.064484 132426.40625 121.077545 1846.276855 121.354393 37.031994 121.382904 176.087326 121.390076 119.81356 121.513 13.620581 121.556831 22.563379 121.67807 28.707125 121.752136 30.054689 121.830788 10.007894 121.840981 40.811592 121.894936 32.583801 121.907936 14.306359 121.937531 39.410065 121.983391 13.21512 121.994003 13.331055 122.015381 47.11385 122.150352 15.483289 122.430725 11.753323 125.017822 55.987663 127.032333 141.855194 247.091537 172.869522 END IONS BEGIN IONS TITLE=CCMSLIB00016265978 PEPMASS=367.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GOSOGLIPTIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1 INCHI=InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2 INCHIAUX=QWEWGXUTRTXFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265978 SCANS=2049 39.024124 150.491211 41.038769 158.489166 44.049984 555.381531 53.039021 69.518936 56.049541 184.998962 66.033737 106.965889 67.052544 134.514206 68.049385 23284.669922 68.059464 262.593018 69.045471 344.35141 70.064713 624.664734 70.075745 104.929985 78.032745 218.277954 79.029282 411.680786 80.049599 665.30719 81.04557 572.663086 81.057472 82.948952 82.065338 380.78952 83.060097 870.208557 84.082069 68.490135 85.076431 463.229797 86.038994 120.099495 88.057312 296.118713 88.068222 40.963516 93.045967 115.131912 94.065506 539.626404 95.059998 1157.605103 96.04438 285.863312 96.055962 1190.120361 105.045471 186.123917 106.040276 361.437897 108.056297 572.52887 108.06208 906.462402 109.076744 162.603821 110.059959 49.46283 110.077103 30.929352 111.091476 2901.533691 119.058441 225.799103 120.05558 779.921875 121.975052 19.241673 122.041344 62.174576 122.071274 40043.617188 122.084732 163.084442 122.634048 33.456482 122.814301 27.096815 122.836929 36.965809 123.023956 25.142248 124.086433 142.894958 133.06279 178.336227 134.041306 194.531281 134.071075 782.835449 135.065674 147.336929 136.05687 427.319794 136.087845 136.298508 137.07045 144.479355 137.106491 95.979164 146.071213 1844.032104 148.086792 4898.876953 149.078369 205.78746 150.102921 1646.291382 160.074234 167.326523 161.082535 2287.415771 163.068573 99.895538 164.107071 114.710052 165.11319 12045.283203 165.122726 188.415802 175.103455 106.662239 177.111755 531.659607 189.114197 1009.129944 203.098862 1995.503174 203.127625 163.731949 204.126602 169.510269 205.146027 174.226608 206.140274 7789.007812 206.151413 55.211281 216.134369 103.175674 232.156952 325.50238 244.125381 63.388813 246.140869 1637.206055 367.205048 16557.652344 367.24115 32.176479 END IONS BEGIN IONS TITLE=CCMSLIB00016265979 PEPMASS=432.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1227163-84-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1=NC(c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2 INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32) INCHIAUX=MRXBCEQZNKUUIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265979 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265979 SCANS=2050 110.039505 569.54425 122.039139 2799.411865 256.067627 1633.799561 276.073975 4773.598633 304.110535 8024.966309 306.977142 46.351009 395.109497 605.392639 416.139099 73.716911 431.187408 70.252846 432.142731 54207.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016265980 PEPMASS=521.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=122003-11-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(CCC(C)(CN3CCN(c4nc(N5CCCC5)nc(N5CCCC5)c4)CC3)O2)c(C)c1O INCHI=InChI=1S/C30H44N6O2/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36/h19,37H,5-18,20H2,1-4H3 INCHIAUX=KPZQRBACZSLMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265980 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265980 SCANS=2051 55.054241 65.239586 70.064613 58.364632 81.071045 112.794983 96.081245 42.651054 98.096535 345.840424 120.969543 27.584442 121.076256 302.008514 124.113319 105.121399 125.058472 52.911186 164.116791 23.686621 165.090363 159.138443 177.129395 26.504993 191.12999 112.721985 203.105865 134.469437 217.125977 70.418068 233.177765 43.586689 234.168274 151.17746 234.172256 62.457977 246.170181 139.6539 260.187225 4277.664551 260.202087 147.920029 261.180206 67.735039 262.200745 48.014317 286.203949 479.454865 288.194946 50.737274 288.221344 117.865654 357.276184 755.781677 358.285645 72.842903 521.360107 9617.202148 521.389587 97.063438 521.420776 57.918633 522.963867 27.443096 523.352356 107.038879 524.195251 12.300633 END IONS BEGIN IONS TITLE=CCMSLIB00016265981 PEPMASS=471.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=docarpamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Oc1c(OC(=O)OCC)cc(CCNC(=O)C(CCSC)NC(C)=O)cc1 INCHI=InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24) INCHIAUX=ZLVMAMIPILWYHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265981 SCANS=2052 56.049625 1054.783447 61.01062 1385.494263 61.018429 45.481358 63.007057 81.533936 74.060387 43.627552 91.054131 1805.819336 91.063805 46.040115 98.060204 222.94696 104.052765 2159.556396 107.049454 287.826996 109.063118 221.047714 119.049332 1450.948364 119.057175 59.310783 119.066666 12.815484 135.079971 36.897545 137.059525 4499.826172 137.072128 130.190186 146.06311 509.247986 163.040558 94.075302 165.090485 468.503632 174.06102 76.978424 180.065781 56.314011 193.121353 77.78109 209.080948 1299.135254 237.110931 200.606857 281.097382 47.716679 281.101257 71.686516 298.129578 670.245117 423.174316 84.204216 END IONS BEGIN IONS TITLE=CCMSLIB00016265982 PEPMASS=479.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-1656 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2ncc(C)nc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C24H26N6O5/c1-15-10-27-21(12-25-15)29-23(31)17-7-18(34-16(2)14-33-3)9-19(8-17)35-22-13-26-20(11-28-22)24(32)30-5-4-6-30/h7-13,16H,4-6,14H2,1-3H3,(H,27,29,31) INCHIAUX=FJEJHJINOKKDCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265982 SCANS=2053 38.016155 59.358456 39.023674 269.364624 41.039146 284.770782 45.033741 1367.823608 45.041283 82.581482 45.681099 13.603033 52.018429 82.724968 56.013088 373.945374 56.049316 1296.677734 57.296127 31.285963 58.065182 298.246063 66.033813 634.208984 68.997498 259.801086 73.064674 4534.265625 73.071365 107.95475 77.000877 45.677261 80.049026 73.684853 81.032402 102.37767 84.044983 124.888954 91.018074 176.093491 91.056755 30.294521 93.03405 27.64357 93.044609 1085.961792 104.048203 15.83899 107.060417 148.151703 110.071854 87.735771 111.055511 343.752258 120.045174 144.987076 121.026031 23.21417 123.019379 345.792023 129.04509 36.465302 131.04982 44.861019 132.043915 110.412827 136.038376 77.886284 136.049637 66.9618 143.023087 147.281281 145.037888 12.803517 148.03894 425.972321 152.045685 171.670303 157.038834 80.471642 159.043747 34.37088 159.05629 313.29129 160.038651 111.099487 171.05751 62.427269 175.047348 59.187912 180.076523 1368.633911 180.088593 94.747368 181.072922 46.565655 185.033279 266.895142 187.049667 1568.963501 187.070648 16.731024 203.046219 119.732849 203.8638 28.59654 204.089188 42.039562 212.0457 82.064171 213.029755 332.678925 215.046219 748.047058 216.03978 82.276009 228.074142 63.41153 240.041031 56.348194 241.021225 86.279701 241.058304 49.402512 242.056046 257.816925 242.065033 57.385792 242.093796 260.028687 243.037201 75.903893 243.042252 264.30426 256.07309 57.793594 261.05246 44.012733 268.07016 154.408234 270.088654 778.304565 279.091217 69.778503 285.089569 90.430077 287.101532 455.28009 294.095642 32.758476 294.102478 50.555412 297.099182 34.245956 298.082184 11561.864258 298.101227 69.67086 299.462433 17.652626 299.549652 27.924103 304.083374 215.708084 306.104095 111.784485 313.082733 59.521309 315.095276 137.936691 316.084595 57.852936 316.092377 286.70285 322.093384 882.284912 322.105103 22.850134 323.110443 45.060261 332.078003 74.506241 338.111176 155.439819 342.144714 45.912834 350.086517 214.07576 361.143097 56.341568 367.133698 10.273059 368.100311 123.164314 370.139984 6072.754883 370.161316 72.733162 376.140106 56.381493 378.153717 34.698757 389.136261 827.932068 394.145233 137.372482 407.145538 167.636597 422.143372 263.999817 433.165009 41.757309 433.197083 75.068314 440.153046 36.323788 461.190887 1053.986328 479.204773 44.553616 END IONS BEGIN IONS TITLE=CCMSLIB00016265984 PEPMASS=562.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SC-53228 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2 INCHI=InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34) INCHIAUX=YWYUQSGYKDEAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265984 SCANS=2055 186.980438 115.0 195.906967 11.0 288.120728 72.0 298.885864 11.0 462.22464 171.0 470.85321 11.0 531.99115 11.0 560.9198 40.0 562.278015 2870.322998 562.313721 90.032257 562.34906 37.0 562.464539 40.0 562.591187 31.0 563.254456 60.0 563.742859 39.0 564.056152 12.0 564.705383 16.0 565.485718 34.0 566.950745 30.0 583.778992 11.0 591.500122 11.0 644.063782 11.0 711.996277 11.0 825.487976 11.0 887.905151 11.0 958.986877 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265985 PEPMASS=540.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SC-53228 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2 INCHI=InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34) INCHIAUX=YWYUQSGYKDEAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265985 SCANS=2056 43.018478 239.645462 43.054077 202.434219 55.0546 684.914551 58.028934 411.823975 67.054024 1038.617432 69.032921 284.726776 71.049049 3032.358887 77.035896 112.35289 77.039505 196.305954 79.053673 468.818207 79.060013 109.093887 83.04937 161.751907 85.028656 169.422485 91.053719 1202.682495 93.069809 698.356384 95.049004 885.084045 97.064194 193.445953 105.07164 327.950592 107.048759 3018.230713 107.085915 268.855896 108.087364 107.129089 109.028839 115.988266 109.064751 318.869263 113.059494 808.299377 113.095985 272.387268 116.064926 113.553223 117.06945 618.474609 119.048859 1229.132324 119.060875 101.671402 119.085815 659.223083 121.064758 1221.274292 123.043396 810.500732 124.076172 116.0 126.091621 1002.008484 129.069626 112.224625 131.086151 363.243988 133.029129 1048.621216 134.073242 115.25901 135.044144 2434.63501 135.080688 451.643829 137.059311 1469.106323 141.068741 124.281654 145.06546 353.819855 147.042267 247.226028 147.079559 1496.032593 149.023575 313.608612 149.06073 1037.759521 149.095444 739.001404 151.038589 2706.782959 151.075424 1207.571167 151.113663 92.529747 157.063568 137.493713 159.117294 91.03521 161.058975 337.751068 161.09549 220.717514 163.039124 2122.768555 163.075165 9338.607422 165.054581 1112.64624 165.0905 1703.401978 171.076981 103.670578 173.096252 345.856689 175.082489 228.138885 176.079285 368.031921 177.058914 180.96315 177.090683 12061.086914 177.126663 213.834885 182.079147 150.38974 187.074936 139.163483 187.110321 404.101501 189.092438 561.948975 190.056213 123.01091 191.069336 1427.700439 191.106094 704.138611 192.115433 168.304306 193.08725 136.987442 193.122177 2453.734131 199.074219 156.069595 201.091003 417.960693 202.086395 234.740173 203.106506 4621.576172 205.074493 195.280838 205.086151 13212.604492 205.11058 158.940506 205.122269 65022.878906 207.101944 571.797363 213.131485 103.293388 215.105743 337.710083 217.123749 747.757874 219.101242 302.22052 219.13887 718.79187 220.096542 249.884293 221.118271 162.457687 221.154678 190.787933 222.113785 366.692413 227.106308 424.832092 229.121628 505.724335 231.101532 93.140831 231.138596 483.948914 234.110916 420.52594 241.121994 128.622818 243.138931 866.444641 245.116745 2526.87915 245.15358 805.045776 257.153198 534.689087 259.134369 761.286072 259.169525 894.908447 261.111084 211.30513 263.127106 738.091553 269.154358 1231.365601 274.143677 112.35289 276.158905 514.795532 277.143127 516.070435 285.149048 1108.61377 287.164307 13729.75293 301.145203 174.951416 303.158875 962.331055 305.174805 7182.471191 317.177948 120.26992 318.207581 569.659729 355.152283 187.113434 369.169037 88.575874 409.200836 2077.125244 427.214233 305.905304 437.19751 354.937195 449.195343 1418.278198 455.206848 627.172729 463.246155 719.514709 467.208099 1001.142822 473.2323 775.44519 480.238647 292.867615 491.243866 4983.930664 504.277008 362.387878 509.253235 11290.18457 522.285217 2103.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016265986 PEPMASS=348.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21 INCHI=InChI=1S/C12H19FN5O4P/c1-8(2)22-23(19,20)7-21-9(3-13)4-18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H2,14,15,16) INCHIAUX=GRUWQKXNUUYPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265986 SCANS=2057 39.022293 48.971931 43.017292 87.372223 46.967945 62.929192 56.04921 32.522327 57.033623 208.782639 57.044643 15.536845 59.029282 355.556885 59.050941 28.036249 64.978813 485.650574 66.973885 168.084137 67.028244 43.359459 71.047256 97.987717 78.993324 67.191376 81.043396 28.211992 87.044441 53.797726 94.040268 92.681374 94.988777 885.143982 102.997887 47.271759 104.025276 28.786976 105.033157 21.166208 105.044167 37.945553 109.004623 117.905922 113.000252 87.051079 119.0354 309.245026 120.053574 76.057793 120.059006 61.947815 121.004013 51.977291 121.0513 158.040329 130.037903 58.992195 132.056244 193.141266 133.008362 41.854122 135.053253 238.460297 135.060654 48.245869 136.06131 2575.539795 136.070709 107.969505 136.97525 21.577858 147.065094 287.164459 147.070633 78.867172 148.061646 771.783875 151.013763 54.418308 157.045547 29.722898 157.050827 270.320679 157.059174 47.641464 162.078857 81.896667 171.023026 25.879704 174.077255 1753.314575 176.093109 35.941448 177.054047 37.302776 177.059708 60.153355 191.080139 130.170441 192.087143 368.061707 194.084351 951.71228 212.032181 33.94965 212.093689 130.473053 214.029221 235.921356 224.094727 1028.787231 238.042908 34.0746 238.049011 498.930084 258.055542 1260.828369 258.068726 49.874844 261.052856 26.450735 268.059601 874.512817 286.070282 559.427673 286.078613 68.499352 288.065338 3763.602295 288.074097 99.570671 288.084564 16.444822 289.060333 36.155346 306.076385 9677.495117 306.095001 75.905243 307.084442 69.257011 308.455048 14.749761 348.123535 62.477474 END IONS BEGIN IONS TITLE=CCMSLIB00016265987 PEPMASS=357.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hycanthone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1 INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3 INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265987 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265987 SCANS=2058 42.033134 168.105453 44.04924 6402.271484 44.055035 96.314354 56.051346 87.919655 70.064896 447.655701 72.060196 81.147751 72.080444 15812.374023 72.086815 100.146675 72.204697 13.311844 72.54969 17.8342 72.686867 28.206125 74.096291 53.011261 83.047928 38.324024 86.09597 175.661942 89.541565 39.214134 98.096664 76.710114 100.098473 97.41819 100.111725 49473.398438 100.123978 183.345871 100.666107 38.084686 100.721809 14.57526 100.793571 31.937262 100.824585 28.826115 100.874847 50.405876 101.068947 14.596429 101.108292 173.860519 101.132217 16.587826 101.2229 17.027403 101.412636 38.508064 109.01033 150.544891 117.05751 151.886566 137.004715 723.458313 137.013077 48.587727 184.032928 64.197929 197.041977 52.984375 198.050797 39.005981 210.038773 15.115737 221.04364 28.56778 223.046997 64.687805 225.060364 83.426056 226.06897 61.430244 236.053741 198.780624 242.062744 118.429314 248.052109 16.178398 252.050308 215.772232 253.05542 663.698914 254.063721 6172.824707 254.074097 30.703878 255.052628 83.885674 255.078979 42.2799 256.055695 53.842155 266.063843 1596.607544 267.060486 114.866463 268.058563 46.48233 284.073822 1916.643188 END IONS BEGIN IONS TITLE=CCMSLIB00016265988 PEPMASS=383.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vapendavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265988 SCANS=2059 54.032795 124.488876 80.049614 98.711105 81.058342 220.955551 82.064507 746.877441 94.051651 420.977692 95.069527 99.188881 108.061478 20.011103 108.068008 150.944351 109.063805 220.377808 109.075142 78.977791 110.094978 207.311096 121.075562 195.666702 122.071465 644.638245 122.083511 174.68895 133.077209 157.177734 134.07074 364.328827 135.091446 260.522095 136.086014 334.655548 148.086395 446.266632 149.107635 115.388863 151.112793 30.144468 162.102829 334.166595 176.117966 298.533295 190.134384 211.755524 204.151321 523.144165 355.179474 1349.679199 383.208588 1016.557312 END IONS BEGIN IONS TITLE=CCMSLIB00016265989 PEPMASS=432.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NEB3ETQ3ZE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2 INCHI=InChI=1S/C26H29N3O3/c1-2-7-21-22-15-29-23(26(31)28(16-25(29)30)20-9-3-4-10-20)14-18(22)11-12-24(21)32-17-19-8-5-6-13-27-19/h2,5-6,8,11-13,20,23H,1,3-4,7,9-10,14-17H2 INCHIAUX=KICURYBWZNZMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265989 SCANS=2060 58.027512 69.003418 65.038399 1866.922485 67.048813 63.647625 67.053108 23.027439 69.06955 258.226685 78.03405 251.863571 80.048874 165.76976 85.038834 77.967308 92.039368 36.460457 92.048798 8172.074219 93.030319 20.417459 93.045952 55.816624 93.051529 18.289686 93.05677 40578.664062 93.067833 416.764587 93.143936 26.532309 93.280983 19.362782 93.338089 25.026575 93.458008 21.225403 93.720367 17.263634 93.851723 11.45467 94.053963 253.746002 94.075966 44.519646 96.079956 70.716019 98.095467 332.567139 106.064857 107.95311 110.059387 731.672302 115.049408 57.001518 117.057068 317.314728 117.07476 21.324221 120.080894 309.586578 126.089005 33.308895 130.062927 19.963709 131.072739 31.262009 132.079895 272.068481 134.095917 83.464363 143.085983 42.04805 145.065201 167.279602 146.058899 386.124268 146.069763 71.765182 157.065155 203.361374 159.068375 58.559032 159.080994 391.169647 160.076691 100.477455 160.086334 417.582306 170.072617 63.226322 171.07869 86.58168 172.075272 277.774292 172.086975 111.548241 185.083038 67.869797 186.091431 1586.316406 188.110809 59.799931 198.08931 34.204887 199.099396 41.261009 200.071625 17.427723 200.106888 172.075012 210.090454 147.235626 214.085663 243.140915 222.089554 29.210203 222.127838 85.426552 236.093903 53.495045 236.106461 315.500732 237.098526 94.721771 238.105286 112.688309 238.122833 174.926315 239.123795 20.619373 243.112015 219.977402 245.092316 54.096527 250.122025 3076.013916 250.134094 204.022354 255.112137 232.02832 257.091644 87.766167 262.142456 36.59222 264.138184 57.038517 271.107727 1286.745361 271.144043 194.259781 272.143585 62.46656 277.130524 56.645924 278.145569 76.253799 279.148438 1947.95874 279.164703 119.974693 289.12674 50.827084 290.109436 27.824972 299.139008 620.671631 304.141205 38.98526 307.14502 70.692352 308.175476 42.450806 311.175446 1191.875488 323.17514 678.697327 325.156281 69.24762 335.138367 35.677952 336.1698 114.26136 339.170959 937.20929 346.154144 75.569336 347.140594 77.479301 347.162262 32.372078 364.165222 1676.912354 364.187408 89.405998 374.187134 92.601135 375.212555 39.988457 377.608612 44.430103 391.190491 192.440628 392.191376 175.128891 404.235413 533.214294 414.220764 134.939774 415.221954 32.634556 432.228363 8019.035645 432.253906 61.537685 432.279907 19.93363 END IONS BEGIN IONS TITLE=CCMSLIB00016265990 PEPMASS=496.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3342693 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(C(F)(F)F)cc2)nc(NC(=O)c2c(C(F)F)ncc(CNC(=O)C(C)C)c2)[nH]1 INCHI=InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35) INCHIAUX=BZYSILFNUIGABU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265990 SCANS=2061 41.03841 449.598969 42.034283 104.712669 43.054058 1967.87854 43.058922 45.138786 43.650356 16.024637 71.048828 421.170227 80.049034 59.297272 91.041428 69.407539 102.033112 72.784004 105.043938 89.468483 107.059219 169.578552 108.043007 120.987709 117.044174 64.325584 118.052765 147.43544 120.042671 39.29837 129.043732 498.100922 130.063278 12.934543 132.055527 212.107147 133.037689 94.238113 134.070999 60.585167 135.057037 73.152977 137.051056 269.267059 145.039368 48.179489 145.063553 61.720032 146.070175 163.284668 147.055695 372.415894 157.040054 729.022827 157.057312 37.928593 160.051331 376.643738 165.044922 558.033264 170.068375 77.390343 172.037369 1282.514526 172.070953 81.388527 174.06601 379.137909 175.048767 244.819824 180.061035 42.461086 185.051178 139.871094 186.068222 49.503773 187.073288 67.210114 198.050156 77.517227 198.06633 236.748123 213.076324 138.705109 214.082397 30.446463 215.092957 247.539093 215.103058 75.936584 225.06102 65.91436 230.092575 27.014963 235.088608 77.644341 255.096588 145.221436 285.134949 1223.031982 328.069672 78.428864 342.085846 86.17524 343.084564 49.697937 345.091949 30.300583 345.099457 165.176834 357.096954 28.807856 358.098175 95.819862 358.103455 43.877892 358.12561 154.516739 358.131073 40.179646 362.092621 51.252148 369.096649 689.689575 384.118866 28.58107 385.111908 97.131714 386.123352 1881.576538 389.103149 40.749256 406.129944 234.869888 415.136993 1033.956299 426.13031 23.607431 428.170258 372.025024 456.164948 27905.359375 456.189667 237.064453 456.248657 32.230358 457.646362 16.538818 457.97583 12.053423 458.207458 57.957417 458.296326 34.941856 476.170044 4679.300293 477.199585 55.595478 478.180756 45.77309 479.161987 33.373062 496.177063 1050.574341 END IONS BEGIN IONS TITLE=CCMSLIB00016265991 PEPMASS=417.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NBI-34041 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(CCC)N1CCn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc1c32 INCHI=InChI=1S/C22H26Cl2N4/c1-4-6-16(7-5-2)27-10-11-28-22-19(27)12-14(3)25-21(22)20(26-28)17-9-8-15(23)13-18(17)24/h8-9,12-13,16H,4-7,10-11H2,1-3H3 INCHIAUX=AKLMUGFDGONMAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265991 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265991 SCANS=2062 37.007587 64.649513 39.022343 56.350391 41.038116 230.990662 43.053589 113.892006 53.038094 210.920074 57.069283 993.397522 57.075558 66.647964 68.04821 92.24073 80.048935 559.06311 80.055717 61.858894 93.044342 178.236404 94.065735 395.798309 104.048279 175.954605 105.043907 233.935394 107.059868 560.613586 108.054947 46.556278 109.074997 23.283485 119.060287 518.76709 120.055145 56.210148 121.075409 654.057251 131.06012 122.513092 132.053711 102.552574 133.063736 287.750763 145.062653 49.344196 146.070694 439.548004 148.086533 1237.33374 148.094543 53.655754 171.967957 45.538528 216.042572 30.322269 223.106857 47.897125 283.075439 84.624321 319.033081 19.291265 319.05127 16185.014648 319.070648 179.437119 319.0849 12.098318 320.912018 10.44255 321.030182 53.933811 321.047943 4515.598145 321.062714 214.563644 321.29303 14.543972 321.717194 10.125043 345.069672 35.723202 347.075897 55.375805 417.141632 110.583351 417.160889 16199.461914 417.183441 95.839958 418.414734 19.724607 418.635406 52.232399 418.684692 25.425365 419.158325 5467.024414 419.189636 129.245514 END IONS BEGIN IONS TITLE=CCMSLIB00016265992 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Namitecan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(C=NOCCN)c3Cn1c2=O INCHI=InChI=1S/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3 INCHIAUX=IBTISPLPBBHVSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265992 SCANS=2063 44.04932 394.108765 44.526382 25.772879 57.032898 405.736664 60.044601 103.016136 195.079407 73.660301 206.085556 70.452271 219.09111 153.342651 222.074219 88.565834 245.09494 595.644958 262.097595 192.30545 272.078583 125.940758 273.090179 441.148773 274.0867 78.963791 275.105011 1042.879395 288.113464 85.754776 290.09375 434.503906 291.100586 821.418091 300.077118 379.987793 300.115021 147.114548 302.092651 120.888412 302.128754 1265.380981 304.118683 192.758316 304.94339 27.490454 314.094086 142.224167 316.108429 457.772888 316.128876 42.753788 318.0867 825.98761 318.123566 1369.440552 319.064514 53.018105 320.144379 66.265305 328.105469 114.281441 329.115967 330.352875 330.12384 7246.68457 331.143341 343.857819 332.104004 123.715607 345.073883 676.114014 346.082306 2754.279785 346.11615 262.658783 347.126709 601.108765 348.110535 1512.070923 348.134338 2046.338867 363.08606 606.42688 374.113129 4440.843262 375.121033 5171.992676 390.134216 94.849243 392.123932 12198.713867 392.184357 34.037197 435.166565 981.396179 END IONS BEGIN IONS TITLE=CCMSLIB00016265993 PEPMASS=482.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK 598809 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265993 SCANS=2064 41.037674 75.625862 42.033619 961.5177 43.053352 58.039085 55.041626 72.101028 55.053749 424.500366 56.049187 463.70224 58.064724 609.337097 65.038216 28.059841 67.053955 73.172409 68.049194 208.221832 70.064453 2522.384033 70.069824 88.208824 80.0494 125.200577 81.056679 255.540833 82.027733 190.746414 83.073769 312.082855 100.022118 95.203613 109.039017 254.029526 115.034248 32.202423 123.05484 196.36879 136.050552 1297.938721 147.047577 68.770988 148.055191 508.638153 160.067871 1099.714355 171.039566 72.250549 172.066223 28.051409 177.031464 594.702209 183.040176 62.425735 190.037598 52.284054 191.049652 30.855015 201.030716 18.439419 201.049072 77.625305 203.045258 135.788437 205.047455 40.414791 209.051193 38.669346 209.057144 546.219055 216.043335 155.194611 217.051651 293.774536 221.058258 61.06216 229.064789 1284.431763 229.085602 23.388096 230.055145 106.212173 237.080246 5262.396484 237.095108 95.303429 238.072708 24.483067 239.064804 23.697803 239.075668 313.562256 241.063141 44.321018 241.069107 47.705654 244.073196 114.950478 245.082062 2924.284668 258.090179 5558.995605 258.103027 24.021667 259.102295 59.363071 262.057617 19.099386 282.137421 46.630527 286.121277 23565.3125 286.141357 83.659653 286.145691 12.850593 287.136475 51.867207 287.835693 29.394896 318.080444 35.207882 318.092224 114.558792 318.095917 73.380867 482.159821 11.13861 482.163086 389.392242 END IONS BEGIN IONS TITLE=CCMSLIB00016265994 PEPMASS=409.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=s18327 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1 INCHI=InChI=1S/C23H25FN4O2/c24-18-6-7-20-21(16-18)30-25-22(20)17-8-10-26(11-9-17)12-13-27-14-15-28(23(27)29)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2 INCHIAUX=ULCAXFRFGIKHRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265994 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265994 SCANS=2065 38.015476 47.862663 38.131165 19.368835 39.023483 29.079693 41.03878 138.740875 42.029476 47.454575 42.033859 1736.880737 43.054394 81.659065 44.049904 68.119614 54.034008 52.142857 55.043415 89.659485 56.048985 167.635132 57.047852 52.46236 58.06469 1067.5 67.055229 35.904541 68.049179 1192.377686 69.057053 339.002716 70.064636 13632.067383 70.073944 153.700073 71.057945 10.732255 77.038193 83.68866 78.043854 38.141449 82.064552 162.204147 84.079872 36.92382 91.053886 83.124252 93.056366 19.466759 93.06971 25.161598 94.065079 216.843002 96.080414 535.694275 98.09565 377.789764 98.101654 52.478577 103.053055 20.309896 104.048729 725.354431 105.068199 212.392151 106.064613 135.7854 107.068336 39.102043 108.080116 274.872498 110.095078 364.140503 111.098976 10.211348 111.103584 423.004333 117.055023 21.51812 118.064644 994.263611 120.080658 1135.358887 121.08168 35.597004 122.180405 23.458044 130.064041 92.393524 132.08017 72.915459 138.033707 38.115429 144.080872 997.381287 146.057785 61.45377 147.090881 85.098167 148.075455 642.529419 150.03511 73.625191 151.037155 39.50317 161.107285 1349.123169 163.055084 54.160046 178.066147 76.605461 179.075592 31.561411 188.049088 17.62829 189.084915 53.822205 189.102417 33984.558594 189.112091 43.986992 189.118179 245.676483 189.511108 15.310225 189.745651 16.825411 189.914185 14.946533 190.066147 249.097824 190.096909 141.168777 190.131119 19.810612 190.143448 24.010284 190.271988 14.389139 190.291153 21.747692 190.454102 22.078606 190.606232 23.257111 190.715836 26.178596 191.202988 18.091377 192.081161 42.750031 204.079269 30.223072 204.081894 106.161827 218.098022 36.350544 221.108002 50.91457 222.113068 49.758183 247.123825 1870.953613 248.130783 69.065445 407.190216 43.459881 409.204071 4614.010254 409.224487 79.872696 409.230377 43.157005 1031.492065 22.015707 END IONS BEGIN IONS TITLE=CCMSLIB00016265995 PEPMASS=431.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=s18327 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1 INCHI=InChI=1S/C23H25FN4O2/c24-18-6-7-20-21(16-18)30-25-22(20)17-8-10-26(11-9-17)12-13-27-14-15-28(23(27)29)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2 INCHIAUX=ULCAXFRFGIKHRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265995 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265995 SCANS=2066 22.555527 11.0 26.168652 11.0 43.017292 110.0 61.814171 11.0 69.382393 11.0 113.060097 109.0 136.716339 11.0 140.972763 11.0 143.012726 83.0 163.07515 45.0 198.083954 91.0 247.846512 11.0 253.023712 112.0 254.309464 28.0 266.830322 11.0 279.09024 52.0 324.829132 20.0 357.009552 11.0 388.51474 11.0 402.331085 11.0 431.180267 86.0 431.216156 58.0 436.200928 91.0 437.254517 32.0 483.298553 11.0 524.785095 11.0 556.079773 11.0 673.473328 20.0 710.454834 11.0 766.300903 11.0 767.327271 11.0 771.474609 11.0 780.593018 11.0 781.18988 11.0 988.68634 11.0 1026.675415 11.0 1072.224976 128.0 1094.926147 11.0 1189.061768 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016265996 PEPMASS=516.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=glyburide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265996 SCANS=2067 93.068672 162.941528 109.101578 185.703445 391.051453 1948.302124 393.044373 537.697815 417.029358 679.595154 END IONS BEGIN IONS TITLE=CCMSLIB00016265997 PEPMASS=494.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=glyburide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265997 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265997 SCANS=2068 55.054111 898.891968 77.038109 804.061646 83.085022 1139.43335 91.05323 440.605469 93.067772 91.920647 100.112091 477.759735 103.053329 4040.924072 105.069557 1656.304077 107.049629 831.276978 110.998993 652.604736 113.014664 301.362244 119.04866 2289.187256 119.070892 104.559143 120.078659 206.114594 121.028114 95.680382 121.064819 646.505554 125.986359 472.432739 128.002686 97.398964 129.01181 186.235092 131.059311 1387.496948 133.026474 75.119766 134.035416 710.897034 134.096436 613.180664 138.022675 248.156479 138.994934 107.0 139.032639 106.281418 140.001022 79.359291 141.011734 292.236572 163.05983 116.038933 167.016281 1454.641968 167.998291 191.358826 169.004761 37462.019531 169.016937 51.960323 169.637497 55.479794 170.126022 12.279941 171.001816 4884.253418 194.071136 88.440857 198.031158 1368.243408 210.105087 234.718582 217.034622 76.916954 232.987625 105.318878 245.07251 395.3078 245.998383 321.83316 259.052887 1946.986206 271.053497 80.241745 288.077881 2992.826416 289.413361 22.080828 304.073364 8451.942383 306.070038 1241.830322 352.042816 361.05246 369.066956 4852.067871 395.044739 594.790527 END IONS BEGIN IONS TITLE=CCMSLIB00016265998 PEPMASS=309.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ambucaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(18)8-9-15(16)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=ZLMQPGUWYWFPEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265998 SCANS=2069 41.037907 269.428925 44.048882 4556.512695 54.033867 197.604767 55.054478 206.137192 57.069492 512.14856 68.012634 105.64975 70.063705 289.405792 72.080269 8762.401367 72.087578 167.130341 80.049042 10246.768555 80.059822 93.639763 85.087151 168.839172 91.053299 129.425812 94.064651 113.000137 94.070396 88.145676 100.111702 28901.427734 100.122955 292.17099 100.784439 29.71981 106.064247 800.396423 107.035698 28.506083 108.043518 4236.421387 109.051888 237.164337 122.05909 1952.315063 128.061508 117.041298 134.059814 1047.297363 136.03923 40271.636719 136.052536 351.298401 136.076492 55.387539 136.112305 106.603386 136.697998 28.123487 136.739365 10.869097 136.782227 25.121538 136.870667 34.207085 137.750397 13.956551 138.054184 112.311867 146.096863 113.851875 150.054688 404.671326 150.089554 119.683144 162.056366 142.101624 164.107391 583.972107 174.091858 640.811768 180.065002 902.848938 192.101913 8592.180664 236.130356 379.495941 END IONS BEGIN IONS TITLE=CCMSLIB00016265999 PEPMASS=526.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1381416 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(cc1)n(Cc1noc(-c3ccc(Cl)s3)c1)c(C(=O)NC1CCN(C3CC3)CC1)n2 INCHI=InChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)20-12-16(29-35-20)13-31-19-4-1-14(25(33)34)11-18(19)28-23(31)24(32)27-15-7-9-30(10-8-15)17-2-3-17/h1,4-6,11-12,15,17H,2-3,7-10,13H2,(H,27,32)(H,33,34) INCHIAUX=PQDRCVHHJPMGKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016265999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016265999 SCANS=2070 39.022465 87.30854 41.037746 91.510826 42.032745 86.234398 55.053558 1417.098633 55.06192 23.745356 56.049004 433.174377 68.048752 292.315277 69.068832 251.191467 70.064301 1120.169922 70.06942 69.538651 72.082558 148.711075 81.057892 51.702282 81.069252 238.584335 82.064346 592.162842 84.079819 476.612396 94.065674 169.138504 95.084267 138.804443 96.044174 102.344154 96.080315 1131.935669 104.051445 13.896834 109.088394 176.677917 122.096397 518.85675 124.112038 7809.802246 124.126335 17.650614 125.06974 469.696686 130.971207 48.418743 135.013199 126.023872 142.972855 207.149429 144.950119 367.770844 144.968201 49.918015 167.11763 15233.915039 167.127258 180.871368 167.139313 53.799767 167.942596 31.51404 168.058182 44.037304 169.983124 292.05426 175.049622 388.748138 197.978561 255.486023 360.021545 4301.65332 386.007843 33.348358 387.002197 79.471344 455.055328 151.842255 526.131287 526.590332 528.130554 226.137009 END IONS BEGIN IONS TITLE=CCMSLIB00016266000 PEPMASS=370.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thioflosulide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(Sc2c(F)cc(F)cc2)cc2C(=O)CCc2c1 INCHI=InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3 INCHIAUX=HDUWKQUHMUSICC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266000 SCANS=2071 38.962234 26.715948 43.016991 129.715683 93.066849 73.977135 97.064079 40.469479 99.044548 54.829979 123.08078 89.229729 229.035019 141.677094 238.068161 20.561308 242.040985 43.570858 270.038239 54.104183 271.045959 1178.845337 275.088989 20.028648 290.044281 66.469948 291.052429 188.728027 370.037231 476.257812 370.230438 23.941343 END IONS BEGIN IONS TITLE=CCMSLIB00016266001 PEPMASS=352.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UC 82 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(N=C(S)c2c(C)scc2)c1 INCHI=InChI=1S/C17H18ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,21) INCHIAUX=ORTIQSICVORWBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266001 SCANS=2072 37.00684 444.469086 39.022392 1828.926758 41.038071 2513.942627 53.037205 137.865372 55.0532 218.628662 58.997017 109.735069 65.037659 141.557007 67.053375 368.825195 69.032745 89.142235 69.069267 8498.0625 69.078285 123.76329 72.983162 377.418091 80.04911 619.538574 83.08651 134.845825 91.01799 414.57901 93.068764 105.086861 97.010338 14787.514648 97.022507 190.204147 98.99926 4597.028809 99.006287 276.910583 99.025871 1976.348267 100.996307 534.900146 108.001747 88.241043 122.004776 603.152344 122.988617 415.406097 124.02066 4153.100098 124.0308 231.920746 125.002396 125.209557 126.012886 286.530975 126.994301 2095.825684 128.002167 2629.348877 128.990784 263.699249 130.971695 272.022827 132.996872 173.08252 140.966354 42.766563 140.982239 24721.300781 141.001602 80.142235 141.923767 14.802388 142.00592 72.233437 142.979156 457.908813 145.004913 180.913132 150.001022 486.152039 151.008301 2643.526611 153.004593 63.178062 155.00061 790.021729 158.966675 1880.231689 159.928635 33.52552 160.98056 443.300751 185.977524 7291.602051 187.972931 751.715027 250.00946 385.408234 283.997162 1348.946167 285.994019 408.808929 END IONS BEGIN IONS TITLE=CCMSLIB00016266002 PEPMASS=406.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nifekalant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O INCHI=InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3 INCHIAUX=OEBPANQZQGQPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266002 SCANS=2073 42.032799 730.964905 44.04879 2485.343262 56.04866 1790.070923 56.999332 10.920585 58.06432 4448.694336 68.048714 836.958557 70.064247 12577.644531 78.045876 7381.725586 83.060051 2314.046875 84.087891 114.285255 88.075058 8989.224609 90.044479 740.739441 102.090973 24794.007812 102.100708 441.522156 102.600922 51.426292 106.040939 10856.863281 106.076607 154.266022 118.077759 3817.561279 125.07058 1133.116089 132.079102 77.202652 136.039169 11095.503906 141.065628 603.656799 147.06749 1096.982056 182.092239 4144.827148 205.146149 1838.846069 207.11351 2604.519531 250.447571 31.173439 251.140472 95508.851562 252.564346 56.949799 252.624222 42.826561 253.539139 43.141033 271.898376 10.794157 406.208496 1911.988403 END IONS BEGIN IONS TITLE=CCMSLIB00016266004 PEPMASS=377.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ethyl dirazepate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O INCHI=InChI=1S/C18H14Cl2N2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23) INCHIAUX=XFVPZJMXRNBHLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266004 SCANS=2075 77.038231 94.034943 103.039215 43.034733 110.999657 147.929337 113.015244 46.463051 125.014832 108.198921 130.052994 64.573669 133.053146 63.073841 138.009979 808.667175 140.025726 1392.878052 142.02243 192.640762 163.004944 696.704529 165.021149 90.110695 166.004929 1204.699585 168.002213 171.187271 168.022736 134.869766 205.078583 206.839905 214.042328 91.426926 225.030182 62.542477 227.049622 657.518494 235.088547 59.580402 239.035889 53.851887 241.055237 105.258888 242.038239 159.071213 251.025558 14.193921 253.029938 74.883675 260.007477 40.56879 261.008057 54.33197 261.015137 89.58252 262.019867 723.87677 263.005402 43.401466 268.041992 88.165497 269.047607 238.551376 275.013672 10096.389648 275.034027 53.965496 277.011108 3536.69458 277.029907 556.405945 277.990631 14.040379 279.024963 222.5457 289.995758 74.64843 303.00827 2363.979004 305.006256 874.968445 305.024078 2567.860352 307.032776 114.580521 331.006104 133.947525 350.047638 11.188784 377.045074 486.971436 END IONS BEGIN IONS TITLE=CCMSLIB00016266006 PEPMASS=527.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162925 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C30H43FN4O3/c1-4-15-35(16-5-2)30(37)28(32-29(36)25-9-11-26(31)12-10-25)23-24-7-13-27(14-8-24)38-22-6-17-34-20-18-33(3)19-21-34/h7-14,28H,4-6,15-23H2,1-3H3,(H,32,36) INCHIAUX=MVBXRQPGDFOAQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266006 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266006 SCANS=2077 39.023296 70.533279 42.034962 172.616241 43.054417 105.05249 43.062946 49.044346 44.04977 82.491577 56.051418 88.006714 57.057167 240.939209 58.06546 750.22644 60.080921 980.694641 70.065384 5740.207031 70.074066 55.266247 71.072617 400.586456 75.023033 75.279366 82.063988 66.355103 84.080658 891.5354 85.075729 198.559692 86.096535 656.834839 91.054855 68.596886 95.029091 462.139313 96.082108 75.63987 97.076675 234.95784 98.083755 2227.997314 98.096619 1221.080933 98.105087 34.144173 100.11248 280.229187 101.106636 617.856506 102.081429 12.861569 102.127785 16429.933594 102.139076 67.239189 103.082428 24.781813 103.124168 142.106094 109.044975 1718.157104 111.090294 215.80928 113.038895 119.015503 113.107269 9699.817383 113.117004 60.589691 113.323486 36.724144 114.103638 58.902596 114.116661 94.475471 123.023933 15331.774414 123.02993 51.956234 123.03611 218.440552 123.075241 23.537958 124.100388 122.896866 127.124008 126.777008 128.104843 70.403351 131.04808 15.120386 139.122711 205.215225 141.138672 8086.723145 141.1474 102.098534 141.15271 71.050964 156.124741 114.990532 226.10173 38.026459 248.187561 139.378189 261.195068 760.48053 272.174286 914.183838 274.196838 77.229385 277.001923 19.190981 277.190826 2940.459229 298.120697 25.677389 342.175446 18.726566 367.199005 33.73687 382.229095 2156.124023 398.189209 81.805389 398.201935 41.610012 398.223724 15664.240234 398.240967 43.057659 399.248474 27.739115 399.787079 21.592337 399.912842 17.202629 399.950745 12.318869 426.218658 13111.453125 426.243286 76.66301 427.20285 47.498703 427.242432 83.190796 427.828125 16.814169 428.140045 11.78681 428.221191 13.848851 527.307556 46.792717 527.338928 3065.626221 528.350586 15.124913 END IONS BEGIN IONS TITLE=CCMSLIB00016266007 PEPMASS=354.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flosulide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(Oc2c(F)cc(F)cc2)cc2C(=O)CCc2c1 INCHI=InChI=1S/C16H13F2NO4S/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3 INCHIAUX=CXJONBHNIJFARE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266007 SCANS=2078 91.054207 83.469254 227.070694 115.26487 232.058212 61.405174 255.068634 2022.770386 274.06723 242.870407 275.074371 272.311859 275.083313 52.277294 354.049774 33.937721 354.060333 896.728821 END IONS BEGIN IONS TITLE=CCMSLIB00016266008 PEPMASS=332.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=633317-53-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC1CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1 INCHI=InChI=1S/C18H19ClFN3/c19-13-5-3-12(4-6-13)18(9-14(20)10-18)17-22-21-16(11-1-2-11)23(17)15-7-8-15/h3-6,11,14-15H,1-2,7-10H2 INCHIAUX=OGYZYOKAXYFLIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266008 SCANS=2079 38.014439 89.191109 39.023335 282.986969 41.038803 596.351807 54.034649 213.647141 55.056293 51.75539 56.049927 191.422699 65.038795 209.868149 66.033844 348.288696 67.054451 79.725487 68.023117 28.585691 68.049576 1309.962769 71.029274 100.151176 77.039009 219.942642 78.033638 37.09425 80.049698 313.256134 81.04509 206.185425 82.040947 244.056793 82.052528 229.444946 84.036835 46.239475 86.041077 94.899521 91.05336 104.480225 92.049873 150.610718 93.045105 161.892944 98.039871 90.086418 101.039169 547.183167 107.058823 70.440514 110.072014 812.674316 115.053703 635.936279 119.047707 68.182793 119.059219 54.344227 122.071175 507.93924 123.079285 1543.35791 123.091988 18.117987 125.01519 1940.859985 127.011589 62.912704 127.054138 112.172874 128.048492 76.989433 129.04509 139.959534 129.056396 44.434822 134.07225 268.207642 136.05481 103.8526 136.086823 854.814331 137.017334 108.825027 138.011749 55.831425 139.012329 98.000694 141.058548 110.718178 141.070755 472.30014 142.053299 113.185829 142.077515 1343.881592 147.079453 84.96653 148.086716 265.859772 149.014999 369.416809 151.015198 169.470901 151.020248 109.473465 152.061966 57.472977 153.057281 161.47789 155.060593 292.607574 155.085068 92.347435 160.087341 474.469757 162.011017 95.475479 162.0224 131.837173 164.025269 301.482056 165.021957 793.566895 165.034409 72.328369 165.067474 96.944168 168.070282 335.718872 168.080307 144.708679 174.103333 458.025085 175.030792 80.496605 177.024246 129.752151 177.047745 500.482178 180.093384 2527.649902 183.037445 106.672363 183.091278 236.709824 190.056412 97.202118 197.095169 349.361511 204.032318 65.499397 206.095581 63.084858 210.101746 40.772293 219.068359 224.59523 232.064377 1431.450928 236.11821 515.133057 244.064621 320.365662 245.073502 327.372253 246.08078 108.629356 250.131378 328.871368 257.071167 593.671631 270.078705 304.159698 276.148865 190.998856 284.090881 104.327553 286.086609 26.898376 286.110718 20569.074219 286.131073 82.818855 286.157715 28.312038 288.133179 116.98143 296.156555 97.025459 298.165741 46.392994 332.13208 3740.341553 END IONS BEGIN IONS TITLE=CCMSLIB00016266009 PEPMASS=397.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9819753 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCc2ccccc2)CC1 INCHI=InChI=1S/C22H28N4OS/c27-22(20-17-28-21(24-20)19-9-4-10-23-16-19)26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16,20-21,24H,5,8,11-15,17H2 INCHIAUX=FHKSAMKFFJMXMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266009 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266009 SCANS=2080 86.005524 80.385788 92.04924 1464.110107 122.006134 628.641357 133.077438 101.7714 257.156464 254.528091 399.200623 74.214249 END IONS BEGIN IONS TITLE=CCMSLIB00016266010 PEPMASS=447.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neogen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H30N4O6/c1-3-12(2)19(23)21(30)25-16(8-9-18(27)28)20(29)26-17(22(31)32)10-13-11-24-15-7-5-4-6-14(13)15/h4-7,11-12,16-17,19,24H,3,8-10,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32) INCHIAUX=LEHPJMKVGFPSSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266010 SCANS=2081 39.023296 90.83149 41.039867 130.703125 44.049828 604.097351 56.049255 376.630249 58.065815 112.512245 69.069977 3191.471924 69.075783 64.560555 84.044388 4442.882324 85.029243 170.904343 86.096298 26434.199219 86.108749 291.958221 86.36573 27.030016 86.776985 19.073843 87.092606 117.91571 102.055069 2917.916992 111.054787 174.865906 118.065437 729.773804 125.071877 286.13443 130.047302 47.240509 130.065292 2402.350342 130.082169 36.790771 132.080551 1681.129028 139.050262 524.884888 142.067139 116.91407 144.081085 1136.528687 146.060104 3966.33252 146.074875 40.780434 153.066788 439.891083 157.058884 235.176697 159.091843 1995.697388 159.104248 57.14637 169.077271 89.90741 170.057846 333.660339 170.118423 172.464417 187.088776 215.641327 187.144684 75.236427 188.070862 7980.270996 197.128998 87.67981 199.069504 133.434113 205.097443 1897.330566 215.139221 3118.195801 225.103699 196.84935 243.133484 461.977295 252.110718 71.889725 253.097168 204.590897 253.117096 68.697655 270.124573 2148.012939 280.107544 285.657257 288.133667 158.170486 298.118988 362.432068 316.12851 2025.47229 317.142059 191.861237 334.142487 77.630066 END IONS BEGIN IONS TITLE=CCMSLIB00016266011 PEPMASS=495.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGP-20712 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2cc(C(N)=O)c(O)cc2)cc1 INCHI=InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33) INCHIAUX=GKJZEKSHCJELPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266011 SCANS=2082 55.018112 54.759651 56.049793 466.231506 58.065395 128.973328 65.038712 56.172253 81.03299 300.500458 82.065765 194.728378 84.080925 68.403564 95.048279 55.839367 100.075661 1805.410889 109.028748 93.055305 135.043427 58.232681 137.022934 2223.137939 137.030289 60.671829 137.0354 72.661118 137.041122 91.409615 192.060959 119.299507 192.06633 376.395172 210.075256 148.656036 214.06958 63.243954 218.079788 270.800934 223.067108 137.052673 236.090729 599.206299 242.066406 197.355377 243.074036 5186.140625 253.122925 155.099747 255.075409 108.731392 269.089172 420.233063 281.08847 234.93988 285.087708 113.43219 324.132812 192.209976 340.12674 88.679184 342.143036 1051.043579 359.086884 134.333145 401.095398 578.141418 417.155334 96.818954 435.164825 106.171783 440.140656 2013.072388 440.992096 14.800546 455.172943 123.705208 458.151764 1218.163696 460.148163 2568.114258 460.17746 25.389252 478.159332 1746.608154 495.178619 345.677185 495.18811 300.180695 END IONS BEGIN IONS TITLE=CCMSLIB00016266012 PEPMASS=412.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACETOPHENAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1 INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3 INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266012 SCANS=2083 25.293951 52.996964 42.034359 555.044678 43.018639 44.292622 44.050385 145.599701 45.03392 443.30481 56.049503 1128.635986 56.056938 14.920759 58.064972 718.488892 58.069817 28.534321 69.880524 16.771549 70.065102 10653.162109 70.074455 35.389935 71.07296 51.76952 72.044022 240.200851 72.08094 497.464203 74.060257 413.984985 82.06601 459.71698 83.060387 205.174149 84.080963 1162.936035 86.059402 220.880203 86.06591 33.413116 86.096634 784.43042 88.075516 451.625122 94.066261 78.974548 96.079285 55.27808 97.075432 1498.020142 97.081505 56.927803 98.064438 48.45314 98.083763 7443.04834 98.08947 17.274845 98.096329 1846.554932 100.008026 89.834282 100.075676 12549.982422 100.113747 222.323944 100.63839 19.218777 101.085999 82.584938 106.064781 83.180473 112.075699 119.246094 112.099609 230.775482 113.107239 1144.290771 125.108345 225.931946 127.086617 36.681053 128.094223 1420.185425 130.064667 34.094635 131.116867 132.149261 141.102386 331.678284 141.138855 675.159729 143.117691 15317.118164 143.126801 39.159901 143.132217 111.146408 144.111008 86.684204 171.149323 14135.492188 171.164551 56.416122 172.768311 16.030781 206.096771 56.963226 207.104233 55.60667 212.054474 67.028793 222.093872 478.989441 236.049316 54.248238 239.076294 838.79126 240.046646 62.477341 241.054886 130.100861 249.117401 73.140175 254.063599 3374.604248 255.076385 22.143143 256.058563 72.653381 282.095032 716.007385 412.204956 4359.936035 412.222595 148.731781 END IONS BEGIN IONS TITLE=CCMSLIB00016266013 PEPMASS=400.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Methanone, (2-butyl-3-benzofuranyl)[5-[2-(diethylamino)ethoxy]-2-thienyl]- [CCS=212.648]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(C(=O)c2ccc(OCCN(CC)CC)s2)c2ccccc2o1 INCHI=InChI=1S/C23H29NO3S/c1-4-7-11-19-22(17-10-8-9-12-18(17)27-19)23(25)20-13-14-21(28-20)26-16-15-24(5-2)6-3/h8-10,12-14H,4-7,11,15-16H2,1-3H3 INCHIAUX=YAKRKFCZKPDKHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266013 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266013 SCANS=2084 24.670946 21.13393 44.049797 3150.70752 58.038059 32.212402 58.06525 39065.160156 58.074287 554.048279 58.129452 15.795511 58.285843 48.026958 58.291206 13.443665 58.420361 22.868374 58.644245 25.287271 58.757938 17.447691 59.061787 81.085518 70.06488 254.716629 70.996979 61.786068 72.080803 8336.832031 72.091644 42.545292 73.096588 33.730083 79.054436 91.951515 85.088203 81.452499 86.09671 490.331818 97.009407 180.370895 97.012527 277.795959 100.101028 110.751244 100.112022 19434.414062 100.120674 294.883942 103.531273 12.194332 131.047104 81.946205 153.00119 395.068146 159.04277 201.183136 201.086182 33.452408 201.092163 447.769653 243.085983 62.632473 271.077484 183.098373 327.105927 291.696838 END IONS BEGIN IONS TITLE=CCMSLIB00016266014 PEPMASS=330.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=72734-63-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C20H27NO3/c1-20(2,13-12-16-6-4-5-7-19(16)24-3)21-14-18(23)15-8-10-17(22)11-9-15/h4-11,18,21-23H,12-14H2,1-3H3 INCHIAUX=QQNHGKXYJUREIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266014 SCANS=2085 65.038048 200.455414 91.05378 18451.875 91.065582 92.177383 93.069977 1292.881714 109.064781 506.593353 118.065155 524.909912 119.049294 2652.369385 121.064369 5915.47168 136.075958 7479.616211 END IONS BEGIN IONS TITLE=CCMSLIB00016266015 PEPMASS=366.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=periciazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1 INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2 INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266015 SCANS=2086 39.022827 54.817329 41.038673 20.332136 42.033962 356.047119 43.017235 86.586189 43.054558 25.023033 44.049507 6138.223145 44.055824 81.134438 44.059616 19.184885 46.064072 17.0912 53.038303 388.362732 53.045811 26.007996 55.053871 692.795532 56.048603 530.020752 67.054611 107.051659 68.048424 81.919029 69.058228 126.40506 69.07058 30.053776 70.064682 1549.621216 70.069756 42.621506 71.048851 1105.890381 72.080009 134.189499 79.054062 45.659611 80.049164 60.391048 82.064545 299.38324 83.048775 39.323299 84.080521 372.847168 84.087921 16.259407 85.06469 35.633438 86.100571 18.353664 96.080429 1328.387085 97.087074 202.776459 98.096039 3319.962402 98.109711 21.61101 98.760994 11.285977 99.597633 11.959009 100.075562 783.071777 102.090797 25.006893 105.045387 36.184448 105.069145 44.947388 106.064674 80.74752 114.049026 24.632038 114.079559 44.43491 114.091026 26701.470703 114.098015 28.379585 114.103706 156.029831 114.109093 61.780598 114.219452 16.815226 114.80088 10.326674 114.934517 13.161376 115.052986 90.862022 115.086876 97.166557 115.212105 11.646803 115.484077 15.706125 116.059769 12.505608 117.069969 39.832821 124.111908 856.31897 130.066391 67.186699 131.060333 60.182861 131.069489 28.607855 132.075378 20.698036 135.008347 25.890072 142.064621 13.241323 142.122299 11713.040039 142.131195 68.576866 142.136032 30.39056 142.140396 31.584835 142.148239 16.93993 143.038498 22.454338 143.120819 31.091784 143.136734 11.028209 161.016205 23.06497 176.050461 18.153419 203.058395 33.275333 203.068542 26.675081 204.067337 132.647873 205.076004 914.295776 205.084351 30.339838 210.03717 10.726911 224.040085 117.923355 231.094742 28.916245 232.097504 89.78421 232.104172 38.373085 232.113525 14.921364 233.104553 40.717461 237.048065 2648.906006 237.058075 73.999344 237.074387 18.122324 238.0672 12.219358 239.045303 72.640266 251.065948 30.532038 263.062164 36.858143 264.072571 18.127481 265.072723 48.283386 265.079437 803.049011 265.08847 60.923679 266.077606 17.386555 267.069031 22.046331 349.159149 16.579088 366.163361 2565.051758 366.18338 32.365784 366.194794 20.965603 367.153046 32.345329 368.16452 80.650925 368.497498 12.275308 END IONS BEGIN IONS TITLE=CCMSLIB00016266016 PEPMASS=326.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CEB-1957 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1 INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3 INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266016 SCANS=2087 30.613001 40.858131 41.038578 102.84668 43.017471 25.414869 44.049393 40.941032 44.979645 57.96064 46.065372 660.124451 51.022266 23.87056 53.03883 291.293732 55.017708 318.237488 55.03204 24.3216 55.053959 147.696777 56.048363 187.444931 57.032948 68.12838 57.065823 36.866879 58.064816 4837.314941 58.072411 52.359665 59.048889 264.91095 61.009594 38.847343 65.038879 51.726341 66.042961 39.606113 67.053741 800.32019 69.069351 248.274841 71.072571 493.074432 71.077797 25.134146 73.026855 24.793097 77.037987 1011.421936 79.053574 1689.852661 81.069481 7457.85791 81.077614 130.306641 81.081917 60.462799 83.085213 278.516113 84.080093 165.300018 85.010162 3100.97168 85.018723 94.748848 85.064774 497.92099 86.088997 33.417805 86.09623 4135.829102 87.327713 10.20139 88.11071 48.377502 91.053772 950.994019 93.069351 2406.23999 93.222046 39.717926 94.066315 25.054132 95.047752 137.863678 95.084892 187.16806 96.957092 10.770416 97.010025 7195.3125 97.015396 98.476311 97.021011 61.897881 97.065125 299.166351 98.988899 40.779083 99.005447 79.074387 99.026733 254.817871 99.042305 12.825166 99.080612 515.070862 102.096443 66.897865 103.053391 313.517059 103.058983 59.371307 104.090736 52.732769 104.106583 28335.689453 104.113937 54.337421 104.120277 188.620514 104.126678 15.022975 104.403206 12.620636 104.719589 15.596484 104.969162 29.614685 105.069511 73.087868 105.103386 138.025436 109.009842 279.464081 111.026611 995.569519 111.078346 100.928658 113.005157 2427.714844 113.017471 48.473251 115.019226 20.472843 115.054031 179.639206 117.068604 179.047913 121.064415 1970.902344 121.071365 40.676926 123.025009 290.662323 123.02829 45.774323 125.005119 2245.064209 125.042465 34.931068 128.062576 217.121017 131.08493 111.018333 135.025879 1472.530151 135.03653 32.075645 136.021515 43.893269 137.005112 69.536049 139.075546 1090.948364 141.000183 2446.69458 141.068787 74.904053 141.344971 19.128031 143.015884 937.58136 143.085251 478.33313 145.008987 12.444084 145.103348 132.892197 149.04071 324.895447 151.056564 50.746609 163.021729 48.299103 171.07988 124.40535 175.057922 34.461338 177.073105 6892.57373 177.090057 32.369545 178.090179 34.224068 179.069733 87.035721 189.090073 179.215622 195.085358 310.426788 197.077408 18.321806 205.067963 287.585968 223.078781 1082.976562 326.184479 69.701256 END IONS BEGIN IONS TITLE=CCMSLIB00016266018 PEPMASS=318.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL541360 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C12H7ClF3N3O2/c13-6-2-1-3-7(4-6)18-11-17-5-8(10(20)21)9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19) INCHIAUX=FADYEGZICLBRGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266018 SCANS=2089 75.022682 181.587296 137.003799 294.965057 139.004166 90.607986 230.01088 395.997742 250.018982 769.940002 272.02063 108.339264 280.0112 74.849609 300.014252 653.762695 302.008881 157.364914 END IONS BEGIN IONS TITLE=CCMSLIB00016266019 PEPMASS=423.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163263 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCNC(=O)C(C#N)=Cc1c(C)n(CCCN(C)C)c2ccccc12 INCHI=InChI=1S/C26H38N4O/c1-5-6-7-8-9-12-16-28-26(31)22(20-27)19-24-21(2)30(18-13-17-29(3)4)25-15-11-10-14-23(24)25/h10-11,14-15,19H,5-9,12-13,16-18H2,1-4H3,(H,28,31) INCHIAUX=XXRLIGWROLDOLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266019 SCANS=2090 41.039429 78.699524 42.033947 189.449829 43.054134 420.296417 44.050079 218.308044 46.065044 121.751953 53.011044 42.505569 56.049988 215.174072 57.069569 328.964783 58.064816 13474.401367 58.073479 205.300705 58.163738 26.853161 58.96365 33.028915 69.069695 75.40239 71.072716 340.226562 80.013344 88.384254 84.08107 63.128933 86.096092 6646.229492 91.053429 95.765739 96.066231 17.960337 97.040718 202.979111 115.053329 209.064529 117.055611 722.808228 117.071312 43.777225 118.06517 756.614014 120.081429 34.984814 128.141357 69.500565 130.063446 242.812347 130.158524 204.590225 131.077072 52.867065 132.080917 935.810791 144.080124 1185.293091 146.096924 48.539326 154.065582 532.681274 155.071701 45.834839 156.08107 519.10437 167.075165 164.598434 168.080109 1053.913818 169.078857 127.93644 170.096252 452.363708 178.066406 175.560303 179.058853 76.962532 180.081482 501.583923 181.073441 80.00737 182.084656 511.787567 183.067398 87.330917 193.07579 440.995758 195.055008 101.875374 195.091782 1171.726074 197.107025 1644.921387 198.090378 78.258484 205.075073 104.056953 208.062088 758.802246 209.059509 87.06147 209.167603 217.946915 211.087738 103.455429 221.070908 3776.926758 221.108246 229.366699 222.099487 120.820641 223.086685 4912.008301 223.123322 256.247101 225.104141 227.658432 234.079407 86.505592 238.099136 41.859268 249.102386 3611.791504 249.115082 72.608078 268.180878 118.490074 294.160583 2934.094482 294.173737 42.530449 335.210266 123.449532 337.215332 88.041542 350.222534 1643.47583 350.261963 80.121964 351.213531 39.119999 351.737457 51.496258 352.156952 40.059052 352.22345 116.408722 352.238373 14905.822266 352.258728 40.065475 378.2547 433.690277 395.315491 174.527664 423.294403 51.720245 423.311432 2696.383301 423.332336 75.247551 423.381195 60.535255 424.303894 44.483963 END IONS BEGIN IONS TITLE=CCMSLIB00016266020 PEPMASS=509.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CUDC-907 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cc1 INCHI=InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32) INCHIAUX=JOWXJLIFIIOYMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266020 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266020 SCANS=2091 342.115601 567.222351 491.159088 870.580627 509.169769 303.513824 END IONS BEGIN IONS TITLE=CCMSLIB00016266021 PEPMASS=544.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK461364 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36) INCHIAUX=ZHJGWYRLJUCMRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266021 SCANS=2092 44.049587 71.304359 56.049629 189.029846 68.978928 150.739243 70.064621 265.318268 96.974548 124.333603 98.083412 63.796883 98.976715 73.621178 99.091049 1054.69043 99.098717 78.673416 112.99202 40.360893 124.969398 164.407364 127.034348 42.802387 131.059738 2090.087646 133.044952 756.819275 140.988373 219.436691 144.067703 104.683716 153.050766 1746.475098 153.058197 76.132309 154.857651 10.565061 155.060394 169.50386 159.079132 114.16143 172.02124 192.475266 173.057159 1151.028442 174.017014 31.7705 183.054916 94.669754 184.076813 17.610153 188.041641 56.946785 198.027283 48.195648 199.032166 84.087074 200.040085 46.320656 212.03688 50.424381 228.034286 156.242615 229.042786 1524.170288 231.037445 98.903893 243.0466 193.945038 254.040543 110.821136 255.022659 7190.537598 257.018097 168.166367 271.041443 6815.634277 273.037292 118.667503 273.054962 333.043396 274.040497 46.196426 285.054321 85.164795 296.049896 58.208477 297.054596 27.825514 300.068207 249.145462 312.066772 103.289665 313.074921 185.373962 313.086548 51.578228 342.101837 48.455982 353.110992 94.166931 355.122986 738.134583 371.144196 70.798096 372.146271 49.035717 399.080414 54.093849 400.080017 56.328625 401.095276 993.007019 444.098633 27537.871094 444.121887 120.730316 444.129272 17.99103 444.18045 14.617627 444.683258 20.570532 445.067535 21.000792 445.25592 18.10146 445.371216 15.628681 445.774841 20.443409 445.89621 11.746585 446.109344 454.41449 446.427795 10.917396 446.655396 25.815548 447.665222 16.60734 527.159912 36.070835 544.200012 146.495331 END IONS BEGIN IONS TITLE=CCMSLIB00016266022 PEPMASS=416.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Idelalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28) INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266022 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266022 SCANS=2093 37.007435 46.282001 39.022057 36.431755 39.022713 128.079254 41.038147 215.07663 56.04858 68.894493 58.065002 395.602325 67.028679 52.198418 68.049362 25.236767 77.038979 327.802277 78.033562 20.183521 82.040054 105.510292 83.059784 159.15715 90.034393 134.971771 91.053612 30.306868 94.039757 387.048004 95.059937 81.729675 96.054901 15.949991 104.049431 257.340698 105.044502 90.965302 106.038071 61.402687 107.060043 140.859604 108.042168 108.149818 108.05481 69.975082 109.050186 472.923767 110.039856 186.350479 117.071068 41.613255 118.039726 33.505993 119.03463 708.48291 119.040077 27.780184 120.032181 30.384724 121.050507 956.299927 122.037209 59.687138 122.070526 204.479187 129.044342 28.1525 132.055313 633.310852 132.067719 32.666943 132.080994 168.530396 133.046814 16.047327 134.046402 49.061203 134.059952 294.421204 134.071411 93.734322 135.05307 741.801025 135.080231 28.326042 136.06134 2951.45166 136.070435 27.800491 137.044891 104.587555 137.057648 43.383049 138.034531 2155.236084 138.044388 28.730562 138.051193 66.122604 143.071762 22.716042 144.080688 1000.94519 144.088516 33.756699 146.04364 50.406712 147.069092 73.374008 148.018723 120.518997 148.06218 755.33905 149.081589 3094.602051 150.079971 68.845268 159.066467 710.326172 159.080185 25.992626 160.055222 104.349831 160.061279 106.040878 161.064331 26.569418 162.069626 179.495728 164.049576 103.024353 174.077881 127.907593 176.079773 59.057049 176.092865 33667.71875 176.102295 97.895378 176.109482 147.055542 176.152161 21.195309 176.478745 22.409203 177.050903 16.186714 177.065048 25.472576 177.077881 72.893387 177.08847 364.526215 177.169479 18.737658 177.321869 20.972057 177.565979 30.700577 186.0784 109.238434 187.065292 81.962448 188.049622 109.991806 192.07991 28.344158 204.067657 219.002563 212.0923 26.168571 232.059677 89.126343 232.0681 16.203405 233.069473 41.722332 241.077423 4682.741211 241.097 31.342382 252.069275 1224.154541 253.079941 137.305862 253.113235 18.952566 261.101562 79.349838 266.085907 38.342487 279.093475 31.01692 280.124512 21.314207 281.108704 3155.740479 281.121582 27.941828 282.102631 31.426804 294.061676 62.459526 295.073059 184.291641 296.121613 72.927452 297.124695 44.537594 297.133545 34.565002 306.090332 27.776123 308.121338 29.320776 323.105499 345.819824 323.123566 40.530552 324.099243 65.94278 360.112274 21.730469 370.096497 17.148611 371.103668 64.961624 387.121185 399.853027 387.128052 41.371098 388.131592 105.926582 389.155518 77.780876 399.137634 242.186218 416.162781 2617.950928 416.628967 15.270267 417.182678 55.742565 END IONS BEGIN IONS TITLE=CCMSLIB00016266024 PEPMASS=432.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160495 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25) INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266024 SCANS=2095 70.064796 424.828705 70.072174 24.495798 73.063057 13.676621 85.044411 51.769833 92.045761 26.67581 98.983406 42.00219 113.039604 31.225613 126.994247 93.727989 135.028366 23.051388 152.056961 77.096222 177.007065 11.688079 180.089096 124.629555 196.054489 65.722115 220.049423 40.111588 224.048798 72.588272 246.027817 130.49472 246.033752 86.299797 390.099213 24.128036 434.162415 14.560208 434.216461 15.984688 END IONS BEGIN IONS TITLE=CCMSLIB00016266025 PEPMASS=410.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160495 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25) INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266025 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266025 SCANS=2096 41.037594 25.985661 44.049423 193.717194 55.054142 203.69548 68.049362 94.125153 69.070892 139.648346 70.037552 25.296309 70.057373 38.206772 70.064796 12561.741211 70.090797 12.946931 71.061882 102.816727 71.097054 11.690553 86.004494 41.145355 86.023827 41.869862 89.033539 90.274902 97.101585 92.016136 101.016075 343.290955 103.011604 40.207859 103.050102 241.660706 107.085358 127.048187 113.016754 51.640793 126.128029 163.038101 126.995438 3106.727051 127.004829 73.472542 127.992706 10.492939 128.992645 70.455482 152.105026 48.105209 180.059097 163.261002 180.101517 142.217468 187.144791 314.844574 196.052979 608.54248 198.069183 133.47226 208.05098 42.86076 213.120667 40.743053 213.125381 169.940674 224.04892 2577.72998 224.062714 40.225712 226.043793 81.552391 280.110565 15.390862 884.353882 18.474699 END IONS BEGIN IONS TITLE=CCMSLIB00016266026 PEPMASS=380.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etersalate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21) INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266026 SCANS=2097 209.079239 24.130367 218.079056 477.082947 295.112885 30.531271 338.100983 61.88781 380.109802 704.811035 381.119019 32.677731 381.188965 43.876465 END IONS BEGIN IONS TITLE=CCMSLIB00016266027 PEPMASS=299.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amlexanox [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1cc2c(cc1)oc1nc(N)c(C(=O)O)cc1c2=O INCHI=InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21) INCHIAUX=SGRYPYWGNKJSDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266027 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266027 SCANS=2098 91.054672 59.971184 131.050339 136.411423 147.044235 408.395569 162.06636 289.541412 180.077271 54.820835 199.076874 46.572556 199.09584 64.394089 211.054398 58.746258 211.063385 55.565689 226.085922 911.65564 238.073898 140.752045 244.094116 32.076073 253.097565 792.936707 263.079102 97.241989 266.068207 20.976299 281.091949 6226.871582 281.11615 77.916084 282.106476 18.74239 299.103516 164.935745 END IONS BEGIN IONS TITLE=CCMSLIB00016266028 PEPMASS=378.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=latrunculin B [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2 INCHI=InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23) INCHIAUX=NSHPHXHGRHSMIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266028 SCANS=2099 29.245548 159.0 34.26247 128.0 42.034241 125.0 43.017689 337.0 44.047501 109.0 51.400562 150.0 54.033436 103.0 55.017498 204.0 55.053383 585.0 59.047852 123.0 65.039375 279.32074 67.041245 240.0 67.05407 871.804626 67.151886 108.0 69.03363 796.0 74.004517 96.0 77.038574 1415.265869 78.048149 100.0 79.053932 3145.859619 80.050117 173.0 81.035828 164.0 81.069633 2733.53833 82.065315 135.0 85.011147 309.0 85.060341 115.0 86.154579 110.0 91.053497 1333.0 93.056175 260.0 93.069977 1929.556396 94.065208 646.0 95.047516 249.0 95.086235 799.0 95.098991 110.0 97.010506 287.0 97.051323 343.317505 97.054932 119.256569 97.064323 1019.0 99.984802 199.0 100.02179 482.0 103.054375 258.0 105.070038 1548.887695 106.064308 103.0 107.049759 458.0 107.084778 1102.357178 108.044289 209.0 108.082245 144.0 109.062904 763.65155 110.059708 1272.0 110.066986 391.0 111.023659 110.0 111.0802 860.0 111.089867 115.0 111.997208 92.0 113.998985 104.0 115.053909 192.0 117.056129 103.0 117.069771 647.241394 117.074081 166.398529 119.059563 103.0 119.086319 960.857849 120.041847 117.0 121.064476 1263.0 121.080788 187.0 121.10569 293.0 122.05954 614.0 122.093124 99.0 123.025093 121.0 123.071304 166.0 123.079506 701.718933 123.1157 104.0 125.059441 108.0 126.034973 183.0 126.043198 110.0 127.981392 112.0 128.060287 213.0 129.067856 248.6008 131.084839 579.040894 132.079865 237.294113 133.068176 225.0 133.097412 170.0 136.075348 389.0 137.096466 114.0 138.000504 181.0 138.051025 110.0 138.056549 111.0 139.069687 103.0 140.017761 333.0 142.07515 180.0 143.085312 307.851135 144.010834 160.0 145.064072 381.0 145.099411 788.0 146.093124 259.0 147.080276 233.0 148.033386 130.0 148.073517 121.0 149.097168 161.0 150.096344 256.0 152.052216 113.0 152.145203 122.0 153.020172 94.0 153.065659 278.0 155.086472 378.0 156.011337 506.0 157.099777 163.0 160.075699 305.0 160.120148 114.0 161.131042 513.254822 162.095108 143.0 163.111862 392.366821 168.009598 108.0 168.080856 109.0 170.094147 190.0 171.114502 199.0 172.111145 328.0 172.116791 220.0 173.094727 314.0 182.026825 167.0 182.063873 98.0 182.108383 54.0 186.093384 96.0 188.112823 106.0 189.07048 127.0 189.127609 261.0 190.11554 113.074791 190.121613 1154.069092 197.132263 124.0 199.148514 183.0 201.127502 219.0 205.099091 121.0 207.133728 198.0 210.102432 92.0 213.132019 157.0 215.149948 113.0 232.081421 561.972351 244.082123 182.0 248.076569 96.0 254.19075 186.0 265.157684 130.0 265.167938 111.0 280.164459 124.0 282.185638 179.0 300.19455 253.0 326.169281 108.0 1113.034546 175.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266029 PEPMASS=418.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=latrunculin B [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2 INCHI=InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23) INCHIAUX=NSHPHXHGRHSMIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266029 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266029 SCANS=2100 43.017471 122.0 43.876717 11.0 50.465744 11.0 76.423553 20.0 81.069763 107.0 83.086876 255.0 85.027023 114.0 88.888939 11.0 92.055893 134.0 93.06678 99.0 95.085213 115.0 99.043175 105.0 109.064697 120.0 113.060165 91.0 138.780899 11.0 157.103714 110.0 173.092117 71.0 187.142563 115.0 215.15686 11.0 225.064072 11.0 252.576767 11.0 293.177887 90.0 359.217529 71.0 361.187866 55.0 366.165771 86.0 418.162415 79.0 418.175262 77.0 420.194672 106.0 428.733887 11.0 454.890381 11.0 496.801758 11.0 594.238342 11.0 622.092773 11.0 926.675964 11.0 1104.739746 11.0 1273.704468 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266030 PEPMASS=496.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3934925 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N2CCN(CCCNC(=O)c3cc4c(cc3)N3CCCCC3C(=O)N4)CC2)cc(Cl)cc1 INCHI=InChI=1S/C27H34ClN5O2/c1-19-6-8-21(28)18-25(19)32-15-13-31(14-16-32)11-4-10-29-26(34)20-7-9-23-22(17-20)30-27(35)24-5-2-3-12-33(23)24/h6-9,17-18,24H,2-5,10-16H2,1H3,(H,29,34)(H,30,35) INCHIAUX=VZAAGSJCIMQODR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266030 SCANS=2101 131.059891 245.420837 145.077484 110.32412 159.055878 42.855618 172.099136 110.865181 173.073273 40.124279 173.107498 503.916534 201.103165 477.812958 201.110062 48.250443 223.097275 11.916155 229.097244 19052.337891 229.106537 21.891449 229.11438 139.510056 251.135422 136.334839 286.139923 51.205338 286.15506 6589.289062 286.169189 39.258389 287.14505 23.269518 294.134003 170.039673 496.247681 698.41864 497.254303 39.470638 END IONS BEGIN IONS TITLE=CCMSLIB00016266031 PEPMASS=437.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AIC-292 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN(C(=O)c2nn(-c3cc(Cl)c(F)cc3)c(-c3cc(F)cc(Cl)c3)c2)CN1 INCHI=InChI=1S/C19H12Cl2F2N4O2/c20-11-3-10(4-12(22)5-11)17-7-16(19(29)26-8-18(28)24-9-26)25-27(17)13-1-2-15(23)14(21)6-13/h1-7H,8-9H2,(H,24,28) INCHIAUX=JPOJKNJIKXMZRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266031 SCANS=2102 43.336773 10.526708 128.989517 98.175133 132.024261 102.366463 133.032288 153.365311 140.991745 95.473289 168.000824 1188.186523 170.00058 140.695709 288.023865 229.688263 350.976837 127.175133 350.990051 24670.414062 351.009949 263.521118 352.377991 60.390106 352.987152 7954.350586 355.083221 18.152802 368.999969 2493.275879 380.016144 363.3125 382.011475 172.281967 437.19342 70.771454 END IONS BEGIN IONS TITLE=CCMSLIB00016266032 PEPMASS=440.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Entasobulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc2c(cc1)nccc2)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C26H18ClN3O2/c27-19-9-7-17(8-10-19)15-30-16-22(21-5-1-2-6-24(21)30)25(31)26(32)29-20-11-12-23-18(14-20)4-3-13-28-23/h1-14,16H,15H2,(H,29,32) INCHIAUX=LJIUXAHLYIPHOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266032 SCANS=2103 89.040268 186.545456 90.048004 83.655258 116.04892 1045.556763 118.067627 102.344742 125.015388 29723.605469 127.012177 4291.328125 127.595436 30.861864 128.049911 436.743774 143.060913 553.363647 144.045013 190.52774 144.067612 3134.965576 144.079636 224.317337 145.076401 6547.234375 146.059998 1112.390747 171.054916 82385.84375 171.070724 752.252991 171.085632 44.528927 171.823441 35.913815 171.912094 28.775677 171.963287 19.7013 172.181046 11.827627 172.363708 11.390791 172.414627 15.264463 172.561081 27.396696 268.052063 3520.972412 287.104614 315.889008 412.120361 2542.778076 440.115662 5158.758301 440.14032 111.887054 441.953339 10.695395 END IONS BEGIN IONS TITLE=CCMSLIB00016266033 PEPMASS=447.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brilanestrant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(C=CC(=O)O)cc1)c1cc2c(cc1)[nH]nc2)c1c(Cl)cc(F)cc1 INCHI=InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32) INCHIAUX=BURHGPHDEVGCEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266033 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266033 SCANS=2104 55.019161 247.0 65.040726 265.0 68.99688 380.0 77.038086 316.0 80.050049 139.0 81.04525 606.963196 91.054848 1175.0 92.049782 238.283508 102.04541 379.0 103.054787 811.0 105.070862 640.0 106.065453 220.0 107.029205 340.0 109.045578 231.0 115.054825 3535.439941 116.049751 582.0 117.069679 339.0 118.052788 290.0 118.065033 314.0 119.050308 310.252686 119.060791 617.0 120.035416 246.647293 121.045311 908.0 127.054237 391.0 128.04892 361.0 128.061188 1288.131836 129.069687 2062.358887 131.049683 437.0 131.06041 3892.682373 131.085159 215.0 134.053238 430.0 137.012817 376.885223 140.062012 199.0 141.073807 97.0 142.065903 952.422485 143.00592 15044.802734 143.020264 458.703979 143.050049 1405.24353 143.085403 346.0 145.003738 1911.232666 145.045654 332.0 145.076447 2456.965576 146.052933 4864.725098 147.05835 410.698639 151.053665 172.0 153.069641 1934.0 155.005524 679.0 155.049591 286.0 155.062012 564.0 156.985382 581.30896 157.021362 1740.058228 159.01857 175.0 161.060181 767.0 163.007965 176.0 168.068542 363.0 169.021561 224.0 169.075867 5380.176758 169.083923 268.823425 171.080063 390.0 175.07579 976.0 181.020737 4635.932617 181.064911 1640.0 182.074799 294.0 183.018692 387.0 184.064529 180.0 196.068283 241.0 199.075851 422.0 203.082077 99.0 207.06076 101.0 210.082047 322.0 215.080933 97.0 217.064072 115.0 217.087219 205.0 220.061966 268.0 221.075485 182.0 222.079178 199.0 224.073242 198.0 228.09317 220.0 231.09169 388.0 233.075958 1256.0 236.088364 779.0 237.087067 333.457825 237.096542 862.542175 245.053726 220.0 245.092346 103.0 247.078171 96.0 247.093262 715.870972 248.098648 2058.0 249.082428 951.0 250.117126 177.079269 253.064697 209.0 255.038895 250.0 255.079025 159.0 257.041229 246.0 257.077942 492.0 257.109863 117.0 258.073395 177.0 258.085236 1505.0 259.042938 258.0 259.06839 331.0 261.070679 498.0 263.096497 3718.857422 263.704468 175.0 264.105957 4902.553711 264.122986 98.438362 265.097565 217.705887 267.034027 253.0 268.052979 99.0 269.047455 179.0 270.03476 256.0 270.053314 277.0 271.084229 197.0 272.062592 1612.0 274.072968 245.694031 275.086578 790.0 276.094391 2357.378174 277.092773 319.626831 279.07193 115.0 280.098755 134.0 282.049805 374.421906 282.06311 179.0 283.033997 260.0 283.069031 1184.958862 284.040222 178.0 284.050598 4129.0 284.095612 185.151276 289.044464 522.0 292.092468 101.0 293.054138 791.087891 294.107269 1487.079834 294.116516 131.516785 296.038818 1546.762451 296.061127 195.0 299.07486 17588.0 300.097015 214.928406 302.110474 175.0 311.062988 3653.218506 329.101685 125.0 336.112335 91.0 383.116425 433.0 384.081879 121.0 393.141022 361.0 411.155609 153.0 416.090668 100.0 429.111206 224.0 429.125061 246.0 431.094055 674.0 431.111542 120.0 447.126007 3638.766602 447.154175 161.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266034 PEPMASS=432.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PSI-352938 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c2ncn(C3OC4COP(=O)(OC(C)C)OC4C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21) INCHIAUX=PVRFQJIRERYGTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266034 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266034 SCANS=2105 27.903814 35.765453 33.403671 43.923843 39.024635 92.386047 41.04047 35.361641 46.96912 85.248558 53.003376 99.32621 53.039551 41.237415 55.055431 269.833099 59.030518 958.413147 64.980125 241.816483 65.029877 10.444475 65.039436 3408.787598 67.018303 29.664314 69.033821 69.708382 80.973572 561.416504 81.034363 115.651428 83.030144 263.451233 83.049706 741.602783 85.045265 7721.894043 85.053986 55.006435 85.064865 23.309645 85.615829 21.057961 89.039482 445.771179 93.034271 419.000275 94.98951 151.954712 98.984482 6996.237305 98.993683 47.876091 101.038857 45.76012 109.050575 116.142776 110.035217 363.496735 110.985573 101.813217 111.043968 2180.889893 111.055687 20.806528 113.039612 4987.617188 113.057648 39.183331 114.049271 58.940193 116.997444 32.899261 122.984413 1401.030884 131.050293 55.709335 134.046936 78.877182 134.868179 31.67436 134.983887 470.514984 135.030151 2753.839844 140.994202 160.112015 144.319122 10.84324 148.998489 35.794109 151.960785 13.748965 152.056625 15712.995117 152.068802 108.821487 152.074371 82.427834 153.039841 100.525063 153.067825 49.467243 160.050781 46.838783 163.016373 258.824463 163.061493 192.327576 164.05661 67.745781 174.06282 54.886047 176.057251 56.335705 176.077988 56.226131 179.07753 33.751045 180.045212 28.847755 180.06752 64.29847 180.087982 13862.233398 180.098846 39.364525 180.106232 37.464233 180.903107 14.634781 181.050232 19.09008 181.767517 15.55969 182.234283 16.393061 188.055054 86.840149 190.07338 42.7733 191.01001 508.581238 202.057907 18.432919 202.060516 39.511311 202.07283 185.576157 204.086044 60.745689 210.076874 72.596687 210.082901 37.025059 211.014359 441.772644 211.074295 43.994923 216.090179 164.820297 217.595932 36.376171 220.060852 36.363468 222.062698 30.956861 222.079575 142.407211 236.097031 147.997757 238.107758 180.795547 244.083847 91.585625 246.077545 22.168415 262.095825 36.355225 264.088898 489.331726 264.123627 102.264603 265.087952 54.95713 272.116241 119.20768 282.101837 112.49192 290.122894 41.202484 292.110718 149.333588 292.120331 78.608521 310.130157 205.975754 320.04306 300.552551 342.062439 29.574921 362.065277 4574.699707 363.410889 33.226765 370.091797 95.446564 390.075531 54.085632 390.097534 8327.224609 390.126404 60.833176 390.140228 34.421883 392.2836 15.692685 392.505035 13.061301 404.119446 16.449049 END IONS BEGIN IONS TITLE=CCMSLIB00016266036 PEPMASS=483.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=391210-10-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25) INCHIAUX=SUDAHWBOROXANE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266036 SCANS=2107 57.034168 15.681454 60.045261 58.46249 90.05687 96.787369 201.040421 61.649178 217.056381 35.698044 221.047806 90.080086 229.030884 32.499767 249.03949 12254.272461 249.058487 66.618431 251.147293 12.199954 375.943787 947.911987 375.966248 29.774967 391.960297 18.679255 END IONS BEGIN IONS TITLE=CCMSLIB00016266037 PEPMASS=504.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=391210-10-9 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25) INCHIAUX=SUDAHWBOROXANE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266037 SCANS=2108 115.037659 114.052711 413.943512 56.042686 504.982666 379.64212 END IONS BEGIN IONS TITLE=CCMSLIB00016266038 PEPMASS=435.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Niperotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2cc3c(cc2)OCO3)o1 INCHI=InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3 INCHIAUX=HXRSXEDVVARPHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266038 SCANS=2109 51.022957 105.496513 56.052235 54.684116 58.065262 299.21463 61.011612 113.371094 67.053291 81.601875 68.04921 119.273376 77.038353 1609.371826 79.054329 1878.083008 81.033379 701.801636 81.069595 104.09166 82.067604 63.042271 82.073059 80.868034 83.060234 170.994324 84.068184 2749.331299 88.022331 89.696686 91.054794 66.680435 94.064644 237.275421 95.049042 641.830688 95.073608 98.961418 99.056679 131.86142 100.063797 106.783554 101.029976 283.559296 102.031868 71.245537 103.033318 150.453644 105.033417 1147.091431 105.051483 60.553638 107.048332 221.709869 108.058052 47.386818 108.066551 59.322002 108.080956 290.199921 110.060188 59.564102 110.096596 1743.911499 110.107552 51.680553 115.030869 50.103016 116.040466 1131.680664 116.052383 43.179771 118.036995 69.083267 120.080811 87.733971 125.005501 2936.185791 125.016487 66.20166 125.029205 58.227516 127.002861 115.691811 127.019409 92.780296 130.061249 891.382629 131.046249 161.62442 134.061279 224.054489 135.015686 51.266716 135.044205 75934.84375 135.05806 631.65686 135.302689 18.506958 135.380386 40.415981 135.702072 22.518873 135.798126 15.836731 135.84494 15.072341 135.942291 38.759701 135.97052 13.252245 136.003448 21.237736 136.056656 55.593166 136.108368 21.579746 136.245361 31.689596 136.300369 22.1047 136.335678 30.788465 136.604156 27.502785 137.08522 22.882187 137.232376 15.421298 138.091568 657.521118 149.070251 41.421108 150.055405 527.046753 153.03566 148.051071 157.064941 95.071419 160.050583 53.033695 161.057358 161.197144 162.03334 864.768921 163.064575 68.319824 163.088226 53.888939 169.062912 52.809875 170.064438 225.072159 171.080597 96.147072 195.070312 181.958237 195.079193 29.309631 197.063156 47.142513 201.036987 88.764565 209.073685 406.904205 209.077393 91.95565 217.097031 166.978729 218.103424 178.26767 219.114929 102.502014 220.110947 65.830978 227.071991 446.683411 229.031754 84.22818 229.089325 73.84156 241.096008 92.635147 244.098328 785.315369 249.067841 54.172222 250.076202 311.778687 251.089478 61.272049 259.03894 256.003784 259.04776 133.082855 283.110535 70.960632 287.075104 296.579102 298.126099 57.03175 301.09729 286.913605 302.100128 77.75985 302.109436 52.043674 304.100067 69.433609 311.140533 703.522217 343.111847 135.087082 344.119446 448.649048 390.112274 88.014748 END IONS BEGIN IONS TITLE=CCMSLIB00016266039 PEPMASS=432.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5847783 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(Cl)c(Cl)n1CCCCN1CC=C(c2cc(C(F)(F)F)ccc2)CC1 INCHI=InChI=1S/C20H22Cl2F3N3/c1-14-26-18(21)19(22)28(14)10-3-2-9-27-11-7-15(8-12-27)16-5-4-6-17(13-16)20(23,24)25/h4-7,13H,2-3,8-12H2,1H3 INCHIAUX=PFILPMPYQRNYAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266039 SCANS=2110 42.034092 228.70549 55.055393 335.112701 56.049408 98.430153 84.043251 22.70676 84.080811 13038.018555 84.091835 105.330727 85.076653 48.963196 128.025894 43.284176 185.056473 176.52095 198.078796 85.48999 280.130157 134.538132 282.147491 623.763916 END IONS BEGIN IONS TITLE=CCMSLIB00016266040 PEPMASS=275.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=165383-12-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1ccc(Cl)cc1)c1ccnc2ncnn12 INCHI=InChI=1S/C13H11ClN4O/c1-9(19-11-4-2-10(14)3-5-11)12-6-7-15-13-16-8-17-18(12)13/h2-9H,1H3 INCHIAUX=FCEPUTGEUCVRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266040 SCANS=2111 66.022141 201.555542 78.033478 343.814606 80.048798 96.964989 93.032364 640.035767 94.052818 177.183075 95.048027 239.893478 105.045227 533.229004 120.043297 1460.938843 120.055977 1993.202393 120.064232 160.170197 121.063049 2264.416504 122.060181 90.177101 147.066422 15414.169922 147.07988 74.15361 148.062531 159.320496 148.085861 76.553436 148.279327 16.723946 149.091339 36.037647 END IONS BEGIN IONS TITLE=CCMSLIB00016266041 PEPMASS=355.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opc 18750 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-17-4-2-3-14(9-17)11-21-12-16(23)13-26-18-6-7-19-15(10-18)5-8-20(24)22-19/h2-10,16,21,23H,11-13H2,1H3,(H,22,24) INCHIAUX=SMFUDVJKOUBSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266041 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266041 SCANS=2112 39.023254 95.858757 51.02346 195.899185 55.018158 175.077576 56.049892 168.798126 60.271603 32.83004 65.038696 3732.865723 67.054955 117.768051 74.059799 168.156128 77.038483 10918.306641 77.052299 43.518452 78.040077 462.099579 79.017677 50.464027 79.054405 216.845383 88.341507 87.779106 89.038498 81.930931 91.045799 107.308968 91.054306 42654.363281 91.065666 549.830139 91.329262 52.098961 91.335266 44.588924 91.588959 26.318718 91.837807 13.792979 91.886299 28.504385 91.989235 17.164923 93.032288 101.062798 93.069878 971.837769 95.048782 370.248444 103.055298 140.622803 105.033897 132.52655 105.043869 286.283112 106.041649 3902.69751 107.049423 74.513542 109.063805 127.427086 116.049118 152.215576 121.023918 41.108418 121.033478 19.752708 121.043144 91.092926 121.053299 114.370888 121.064705 101409.765625 121.077499 1432.440552 121.38311 92.580421 121.615318 13.384838 121.624214 19.932945 121.633774 15.639516 121.698296 35.095997 121.738174 15.085337 121.804092 28.246922 121.883064 14.751549 121.888771 13.905697 121.924568 18.218878 121.955719 12.102166 122.059807 32.411926 122.209183 65.486382 122.22644 10.634404 122.234688 11.99291 122.266563 14.862974 122.615173 17.479929 122.885826 21.933823 128.050003 55.283409 132.044418 180.566971 133.051788 103.221382 136.074692 217.245834 160.039352 50.401123 161.040314 47.396893 161.049011 95.521004 162.054916 67.420135 174.054153 120.100189 186.055466 245.859573 188.069901 131.494293 194.117401 39.68848 198.054123 127.123863 204.065674 106.430687 282.111389 104.415848 308.131287 169.623993 309.132874 79.434311 355.167297 104.758698 END IONS BEGIN IONS TITLE=CCMSLIB00016266042 PEPMASS=441.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161033 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C[S+]([O-])c2ncccc2C(=O)Nc2ccnc(N(C)C)c2)c(OC)c1 INCHI=InChI=1S/C22H24N4O4S/c1-26(2)20-12-16(9-11-23-20)25-21(27)18-6-5-10-24-22(18)31(28)14-15-7-8-17(29-3)13-19(15)30-4/h5-13H,14H2,1-4H3,(H,23,25,27) INCHIAUX=UEQNBTIBOWZICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266042 SCANS=2113 44.04982 183.968292 46.065807 98.551811 65.039154 134.348389 71.060173 382.030304 77.038345 1607.095703 78.033257 157.587158 91.054276 3971.807373 94.065414 611.409851 95.06044 311.974335 103.205963 40.941746 106.054077 156.697128 107.059006 232.790497 109.076004 296.814026 119.048607 288.369141 121.064552 29102.761719 121.076408 1051.506348 122.007759 16.454084 134.046921 101.212677 136.08728 118.536667 137.094131 1257.43103 137.104507 89.958801 137.111908 86.060677 137.99852 167.636658 139.076035 954.48938 139.085861 211.014679 140.090607 80.758156 148.0504 188.91362 149.070404 546.168152 150.000305 359.941223 151.075272 40005.554688 151.088135 290.490234 151.098999 58.79044 152.987366 63.712868 164.082291 593.566711 169.063904 89.681023 170.083466 197.273544 175.033447 220.169968 198.066025 154.368881 211.07196 93.194435 213.110245 123.370445 225.074341 84.933128 227.092346 279.874756 228.024536 70.026955 229.032303 356.434509 241.108765 1674.437744 257.05011 157.026978 271.064606 204.046402 273.080688 48751.476562 273.099884 249.514221 273.558899 15.758716 273.965546 43.849545 274.46756 11.931884 275.147064 32.995895 288.171417 73.244301 290.083405 9091.044922 290.103455 83.523186 291.107666 21.932991 409.185699 87.48983 END IONS BEGIN IONS TITLE=CCMSLIB00016266043 PEPMASS=386.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bucindolol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3 INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266043 SCANS=2115 172.113159 313.239227 198.051666 71.653114 267.146576 100.856407 386.188934 413.940399 END IONS BEGIN IONS TITLE=CCMSLIB00016266044 PEPMASS=364.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bucindolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3 INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266044 SCANS=2116 38.015751 50.385986 40.129478 20.034512 42.033043 93.116928 55.054436 2924.575684 56.049606 794.416077 57.033695 50.449818 58.038002 42.149521 58.065849 189.99826 69.058434 21.622549 70.064964 676.322021 74.059799 87.244049 77.038483 170.943909 82.064919 293.01947 89.036842 37.523991 90.045143 36.850231 91.055405 166.422852 92.058205 38.563046 93.057335 211.971512 96.081154 464.237183 100.075699 52.441582 103.054001 139.579742 104.049911 122.515678 106.064552 135.996201 114.090385 109.993584 115.095825 45.880222 116.049263 31.900892 116.061508 40.410587 117.03318 55.774944 117.057304 7682.396973 117.069977 129.27832 118.000465 10.218843 118.078629 97.648361 119.061668 32.924599 120.044312 1140.939209 121.02919 171.431473 127.055542 46.41235 129.055328 97.083 129.070007 94.909706 129.93158 10.778433 130.040543 44.412544 130.065063 14282.348633 130.071625 66.552376 130.07869 113.66497 130.085724 26.013954 131.077698 39.299679 131.085846 34.428215 131.217804 14.643514 131.424072 14.53653 132.044083 331.111267 134.060577 25.678118 142.065216 80.466232 143.072678 494.076843 143.086304 59.668777 144.074265 13.223462 144.080978 2070.620361 144.094147 26.067762 145.100815 266.041718 146.059784 110.043739 155.085632 186.947266 156.080673 1391.576782 156.965164 20.769922 157.077637 12.411501 157.088348 7252.188477 157.103622 117.563828 157.114777 59.296692 157.971252 13.849934 158.060059 126.233444 158.08429 71.361008 158.099152 39.174862 170.096329 51.227886 171.103012 116.305382 172.093689 31.710459 172.112045 33436.515625 172.127487 171.633896 172.224426 11.517176 172.283798 21.938793 172.499741 23.849251 173.052505 11.560048 173.071457 15.334538 173.643005 19.91136 175.087982 327.130829 176.069778 67.912086 193.096664 1528.81897 215.118439 95.351387 233.117508 22.509918 233.128738 2838.900635 233.135605 24.711838 234.127197 80.293381 END IONS BEGIN IONS TITLE=CCMSLIB00016266045 PEPMASS=448.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12023174 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1)N1CC(CC)C=N1 INCHI=InChI=1S/C20H25N5O3S2/c1-3-15-12-23-25(14-15)20(21-4-2)24-30(27,28)18-11-10-17(29-18)13-22-19(26)16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,21,24)(H,22,26) INCHIAUX=MGPUNPTXLIXELQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266045 SCANS=2117 43.030052 92.51786 43.053932 47.996311 55.028759 279.267609 55.05492 244.032394 56.049755 83.195831 68.034195 59.145355 68.050133 68.552223 69.045273 179.64415 70.064888 823.311829 71.060478 37.33395 72.080498 557.437805 73.046555 28.179972 77.039101 673.78064 77.044746 27.41683 81.044685 45.113934 82.06488 202.873398 88.980438 176.91214 95.048241 98.025826 97.076019 735.910278 97.08342 29.683722 99.091873 7694.673828 99.101578 127.546707 100.091339 116.024406 101.04055 52.024822 105.033684 4950.769531 105.044548 69.987984 117.011833 214.823624 124.087242 1293.224609 137.019028 48.659634 140.054367 54.612831 146.956741 54.021255 152.118469 2195.693604 152.122818 24.442776 165.049118 100.490135 169.145432 63.311321 213.080017 194.965439 213.092667 42.103832 215.094467 142.209671 229.010025 61.381947 231.09082 109.909088 232.034073 47.056377 232.042511 821.172791 263.133331 1540.687012 263.157562 45.554184 264.14093 25.752573 315.092804 252.352173 448.14563 234.970566 END IONS BEGIN IONS TITLE=CCMSLIB00016266046 PEPMASS=482.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Afacifenacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1 INCHI=InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34) INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266046 SCANS=2118 41.040512 43.600517 44.049786 751.911438 53.038864 47.29694 55.054455 1211.225708 56.049614 74.256004 67.054878 137.446609 68.049286 52.032623 69.069908 468.849854 70.06488 121.022621 77.038071 28.479334 80.051102 66.075676 82.065468 497.87677 83.029289 198.73793 83.072731 268.100494 85.086586 64.931435 91.053291 49.327412 96.08078 52.853729 106.041435 31.47534 106.065086 73.950882 109.044937 2002.561279 109.056282 41.670696 109.063667 25.485533 133.065186 43.312424 147.054001 191.747955 165.069183 302.057251 166.078293 49.011253 172.113144 41.924519 174.816727 35.872704 175.018448 98.592186 175.036392 30462.072266 175.052368 186.665619 175.060074 43.849857 175.670212 19.323421 175.850311 16.271294 175.922256 10.84998 175.936676 16.741331 176.050919 41.244205 176.073242 13.399014 176.175491 10.269256 176.276581 15.14123 176.396408 15.229283 177.325851 12.516385 180.0802 273.711609 182.096695 733.437012 190.04892 101.502075 190.06427 42.786221 201.051254 55.547794 202.047791 77.676201 204.063248 722.16864 208.075455 1027.149414 208.089096 33.46841 209.074951 37.604652 213.051498 76.493355 216.060898 93.012146 223.083466 19.01111 225.10231 799.127258 229.082535 207.737976 230.086731 32.567841 256.08902 58.078148 256.097137 256.944214 257.857605 13.172742 257.972656 11.790664 258.007965 15.522409 258.035065 16.904554 258.041748 15.470851 258.10968 44020.027344 258.12854 256.158142 258.151215 26.997225 258.463715 10.654788 258.573425 25.409103 258.58313 19.779781 259.265839 12.184773 259.544983 19.442711 259.65155 18.469475 260.096008 10.826906 260.108307 78.472954 263.117767 163.735428 264.120911 30.110693 291.149445 558.005371 301.115845 365.915375 482.154816 32.397484 482.204742 7532.984375 482.235962 17.266674 483.242432 70.375633 END IONS BEGIN IONS TITLE=CCMSLIB00016266047 PEPMASS=515.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Org 43553 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1nc(-c2cc(NC(=O)CN3CCOCC3)ccc2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1 INCHI=InChI=1S/C24H30N6O3S2/c1-24(2,3)29-21(32)20-18(25)17-19(27-23(34-4)28-22(17)35-20)14-6-5-7-15(12-14)26-16(31)13-30-8-10-33-11-9-30/h5-7,12H,8-11,13,25H2,1-4H3,(H,26,31)(H,29,32) INCHIAUX=UWTXKCMCTINMHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266047 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266047 SCANS=2119 56.049564 513.423279 57.071129 66.509308 70.027779 101.710068 70.065666 597.277954 72.080605 133.175751 85.051888 72.99543 98.059921 4137.680176 100.075821 14319.639648 100.083031 23.385416 100.087479 158.480179 101.072731 24.770166 271.024231 28.472107 315.036407 40.110897 327.034515 76.043571 329.045258 18.824175 329.051605 55.304558 343.031982 213.632034 355.069153 46.053322 358.054535 52.611584 409.700104 25.158476 414.103424 163.624924 442.055023 15.50887 442.100342 8227.204102 442.122009 56.874199 442.140869 15.962082 443.137573 25.469662 444.081635 35.826611 444.09491 441.098267 END IONS BEGIN IONS TITLE=CCMSLIB00016266048 PEPMASS=492.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vestipitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C2CNCCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1 INCHI=InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3 INCHIAUX=SBBYBXSFWOLDDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266048 SCANS=2120 42.034061 99.086197 44.049763 3090.858154 44.055527 38.9884 56.050213 20.918484 57.045616 105.878387 58.028893 298.702454 70.029198 393.392609 71.060158 1515.605835 72.045403 50.562206 83.060036 49.636894 85.038666 37.323582 87.055077 107.217812 91.053902 73.709923 99.055328 928.329346 101.071106 12026.820312 101.080429 18.793688 101.087708 96.180649 102.065971 72.592163 109.0448 225.844025 111.054848 32.188995 111.061974 110.682175 115.054031 207.007431 117.055824 52.836449 117.070969 180.582321 123.061432 687.101868 129.068146 68.822708 131.075836 20.866047 131.085846 85.969429 132.079498 247.566818 133.044724 213.873352 135.048218 152.334213 135.060638 897.880005 137.075302 621.000061 143.073044 37.506306 146.052429 475.508606 149.0625 178.88858 149.066498 55.936836 149.075592 364.837311 151.079224 1219.402222 151.092438 106.389259 158.097626 109.973625 159.059845 54.864361 161.075333 291.934845 162.071396 58.859837 163.080276 239.027008 176.086395 118.906578 178.104691 417.580841 193.115051 104.680771 195.128952 319.397369 201.03389 346.544769 201.102875 23.630629 206.085342 56.081261 221.038879 411.18158 221.076767 10.991291 221.098633 83.46611 221.108444 11783.040039 221.120819 26.876955 221.128479 70.637871 222.392151 14.826978 223.110214 41.847584 241.044525 2129.392822 242.043961 37.925694 272.088013 106.979248 341.108643 9793.848633 341.122253 68.997604 341.130188 100.511337 341.136169 18.723713 492.18631 67.371101 END IONS BEGIN IONS TITLE=CCMSLIB00016266050 PEPMASS=440.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162886 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1 INCHI=InChI=1S/C24H26FN3O4/c1-17-2-4-18(5-3-17)6-9-23(29)26-15-20-16-28(24(30)32-20)19-7-8-22(21(25)14-19)27-10-12-31-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29) INCHIAUX=RDMAIWUBAYRHIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266050 SCANS=2122 45.034489 106.389862 52.046497 15.880165 54.033619 33.536007 65.037491 41.771 77.038383 47.76384 91.054222 1025.342163 103.051636 52.454514 105.069649 33.887184 109.044952 31.045177 110.053452 51.610416 115.054688 1914.888306 115.06189 46.712593 115.067719 38.867386 116.049667 110.220932 116.060394 220.926102 117.05809 53.892349 117.069984 7550.044922 117.078331 93.052223 118.10289 14.504728 119.08522 140.747818 122.041122 54.735104 123.046417 18.011852 124.056084 170.329651 125.050362 63.424099 126.058556 47.786163 129.070679 356.39743 131.049454 37.104591 131.059326 75.951424 134.040756 80.918236 134.057358 10.285817 135.047424 391.343689 137.0634 168.926071 137.068665 48.935085 142.065338 93.70993 143.061127 61.19672 143.083923 89.429909 144.080811 104.287369 145.064804 24712.888672 145.076096 211.956543 145.918213 10.140316 146.080048 25.504427 146.085419 36.194599 146.162552 15.911657 146.299789 21.643364 148.056015 988.331055 148.308777 19.87781 149.051071 99.751457 150.056747 76.629158 151.066422 535.315613 151.076996 25.930233 152.075058 164.10553 157.075623 37.489323 158.083298 34.677532 158.095383 76.469955 161.067276 71.266624 162.060349 50.490223 162.07193 318.556274 162.091888 499.98938 163.066101 426.374512 165.081467 244.598419 169.076263 150.269257 171.091721 61.24361 172.100784 11.780642 174.058105 134.840515 176.071442 15.830151 177.080658 202.72052 178.103241 61.174465 180.080399 101.101776 181.076416 156.330994 181.088455 73.175812 182.098373 36.009975 185.108047 33.765064 186.066299 40.293056 186.091553 138.063339 189.080963 408.375549 191.096832 284.425903 191.118027 36.246471 192.081406 28.67075 195.092529 1121.990356 196.087585 48.131474 196.091995 65.755104 197.106888 104.26226 209.103271 56.142723 209.110199 174.808014 215.119827 181.150558 217.115097 115.146004 218.118378 92.67907 222.116364 103.606628 223.119644 79.015015 235.115829 127.100609 235.124741 1588.295288 243.10141 11.770711 278.130432 55.935368 295.12674 73.74427 296.141174 50.793617 297.124725 138.933456 297.146149 52.378094 322.115692 38.490265 322.122803 36.250648 323.156738 69.827988 324.149231 156.273392 324.157898 54.224667 350.1651 63.695133 350.174316 31.636459 351.175842 74.066628 396.209106 218.399673 440.195801 241.758041 441.20517 32.132339 END IONS BEGIN IONS TITLE=CCMSLIB00016266051 PEPMASS=379.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ambrisentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O INCHI=InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26) INCHIAUX=OUJTZYPIHDYQMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266051 SCANS=2123 42.033932 803.188721 55.054577 66.932777 59.013813 480.640869 65.038361 420.789246 66.034172 804.410217 67.017952 394.334351 67.029175 1664.021973 67.041946 92.244301 77.039001 878.221436 80.049812 324.462097 81.052444 49.6096 82.065163 10221.478516 82.074722 166.163864 83.060356 121.341644 84.044144 819.586792 85.026024 54.501888 90.043922 88.511559 91.054443 1178.93457 93.069313 532.241638 104.049599 111.624878 105.033936 2839.669678 107.060341 6059.807129 108.044716 1717.893555 110.024521 200.786545 115.054916 349.38562 116.056046 64.126404 118.040054 59.225388 124.965591 14.264828 125.041496 32.088871 125.071159 84590.851562 125.083763 494.728302 125.09639 12.886632 125.392998 22.183146 125.73925 26.047546 126.107605 25.746052 126.249191 13.836177 126.524231 25.36828 126.733635 39.102707 128.061859 268.836761 129.072632 94.916229 135.054565 154.919052 135.060181 47.857536 136.063843 89.010651 137.058823 371.005676 139.085342 91.809135 152.063019 225.809204 165.069382 525.358215 167.086197 422.305328 177.070038 933.56958 178.077393 18916.849609 178.091171 151.279617 178.098923 84.00634 179.052887 34.555393 179.085098 21127.507812 179.102997 45.898849 180.100159 21.083443 180.41098 17.183928 180.429962 15.334146 192.083923 63.031445 194.067413 30.1658 194.074509 79.922478 196.099991 195.901657 197.104492 195.119156 209.073914 83.567368 215.088638 93.525948 217.089676 303.024902 222.077774 68.280838 223.07724 63.047924 232.112503 89.353271 258.12384 43.293549 259.128845 126.467972 273.137695 1958.64563 301.133759 11635.069336 301.155273 91.135742 302.151398 100.276016 303.171295 26.558386 303.366882 44.326439 329.128448 4340.291016 END IONS BEGIN IONS TITLE=CCMSLIB00016266052 PEPMASS=400.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Seviteronel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25) INCHIAUX=ZBRAJOQFSNYJMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266052 SCANS=2124 31.559244 89.0 39.173508 84.0 42.03434 104.0 44.049675 120.0 55.054192 111.0 65.039925 114.0 67.054031 92.0 69.057083 109.0 70.039421 111.0 77.038383 233.0 80.050392 84.0 82.841171 106.0 92.049637 99.0 94.064247 942.852295 128.059174 96.0 129.031418 81.0 142.039001 93.0 142.044617 88.0 152.063126 189.0 152.09993 99.0 153.071106 413.0 155.046646 94.0 165.069855 553.513062 166.076706 618.277405 169.101654 84.0 176.062805 163.0 179.08403 463.0 180.101547 126.0 181.063965 183.0 183.060226 81.0 189.070587 188.0 191.086243 729.065796 193.080978 157.0 193.103165 170.0 194.072815 170.0 194.09642 1655.0 195.081177 439.0 195.094833 125.0 196.0672 497.616821 197.078049 270.444855 202.077515 146.0 203.049438 360.0 203.085876 382.0 204.066666 118.0 204.077621 213.115387 205.087296 927.0 207.061584 84.0 208.116089 225.0 209.081329 174.0 209.096039 129.0 210.083649 199.316452 210.093491 366.683563 211.078842 99.0 217.048676 81.0 218.074936 102.0 218.093079 423.0 219.061768 129.0 220.082489 382.148926 220.089645 138.380478 220.112961 600.222717 221.118347 1485.023315 221.70813 82.0 222.073532 400.336884 222.091904 976.019226 223.053146 140.0 223.078033 415.0 227.112396 126.0 229.059784 102.0 231.063248 415.0 233.062134 186.0 234.83873 117.0 236.10553 344.0 237.092087 109.0 238.104782 244.330933 241.065506 479.0 245.076065 737.0 246.062866 96.0 247.101181 99.0 249.064011 215.0 249.082703 125.0 251.074646 146.0 255.586761 148.0 256.116821 94.0 257.100098 410.0 259.093811 1318.127808 259.116669 82.0 260.045349 97.0 261.067657 151.0 263.096039 88.0 267.081879 480.0 269.084564 1050.632202 270.074249 312.440887 271.083893 979.170837 273.050629 104.0 273.055817 131.0 274.070862 101.0 284.109222 137.0 285.05246 88.0 285.072021 198.0 286.104156 805.0 287.067047 168.0 287.091248 177.0 287.110718 3986.864502 288.083038 1969.790649 290.100677 195.0 298.061157 319.0 299.059967 553.0 299.070557 112.0 299.078705 110.0 303.09848 88.0 304.107117 203.0 304.11261 114.0 311.065277 96.0 311.074432 109.0 312.061859 295.0 312.073273 731.0 313.09433 104.0 319.076416 266.0 319.083466 296.0 323.068817 89.0 325.072784 463.0 325.081909 100.0 326.083618 200.0 327.096405 717.0 327.111023 195.0 334.103394 146.0 337.082062 295.0 337.107239 80.0 338.075287 730.638672 338.081787 1279.361328 338.995789 121.0 339.088318 14994.0 340.026031 104.0 341.100037 174.0 352.089294 83.0 353.1026 296.0 354.08728 100.0 354.112061 4245.20166 354.137512 90.0 376.614929 115.0 453.157623 92.0 485.46936 95.0 885.743774 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266053 PEPMASS=338.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Decimemide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCOc1c(OC)cc(C(N)=O)cc1OC INCHI=InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21) INCHIAUX=REYUZOLYIOQRIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266053 SCANS=2125 39.023308 805.618713 41.038883 2486.746338 43.054722 1929.417969 44.012997 277.474487 55.018139 665.101196 57.07 2866.487549 65.038597 2748.769043 67.054382 2643.957031 67.062363 92.533096 71.085266 305.740631 77.038437 21237.773438 80.024918 186.749847 82.041061 583.862305 85.027611 387.756104 93.03331 941.540771 95.040184 81.12162 95.049309 19583.412109 95.061516 298.2742 97.028717 1556.741455 97.065407 82.412895 105.044418 543.760864 107.013687 329.477875 110.036865 1121.561401 120.020866 225.86319 121.038513 120.409912 122.033783 106.530968 123.043999 13910.530273 123.054558 100.601044 125.023781 8680.166992 125.05957 159.812347 126.019882 62.674625 137.060272 319.242554 139.03952 78.095749 140.046875 31798.119141 140.061356 205.633133 153.054016 701.488464 155.070145 6848.847168 181.049179 1597.40332 181.056732 147.118118 198.075089 434.790466 END IONS BEGIN IONS TITLE=CCMSLIB00016266054 PEPMASS=394.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Befiradol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1 INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3 INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266054 SCANS=2126 65.038445 213.961212 67.041061 69.10553 68.049728 217.838226 77.038132 2512.385742 78.033737 358.165802 79.053841 5450.247559 80.048477 451.322632 82.064651 625.018616 93.057541 70.07943 94.064751 1637.164795 95.048538 71.729477 96.080818 634.196899 106.064529 26059.691406 106.071899 83.387039 106.076851 177.775665 106.200089 40.950027 106.208183 17.648422 106.363625 14.290858 106.372864 18.929199 107.08725 62.677608 107.446747 26.319834 108.079842 1335.082275 110.083115 93.266945 111.024635 122.283844 111.089928 107.073097 112.03199 82.744293 120.080467 95.355865 121.074684 373.620026 123.091156 963.507202 124.075356 1693.918945 128.989685 1013.445557 133.076385 286.298492 135.091019 1694.852417 137.108704 198.097351 137.541138 14.256107 146.999451 342.464478 148.066772 84.553398 156.984863 30817.070312 156.997116 1273.596069 157.68335 34.480301 157.971985 69.575691 158.017441 54.412628 158.085495 78.655937 158.097351 67.85347 158.150635 10.028745 158.981461 3626.649902 158.994003 272.544312 159.101166 86.362495 160.068436 43.706608 172.110855 172.303986 182.095505 52.005745 184.112106 124.171646 185.113693 76.289803 187.121475 92.163879 189.139954 92.094376 199.124451 119.049942 201.139648 948.167664 224.065186 712.595215 226.037933 46.977955 226.061356 83.084648 226.072601 37.031349 238.043839 1149.805298 239.001465 52.808285 240.044891 97.251839 240.058365 1139.495728 242.053986 226.219177 242.073975 1099.780151 244.072311 110.941719 250.042252 151.495148 252.059204 3359.723877 262.042816 62.729736 267.065613 130.600876 269.086395 271.238892 329.116547 76.124496 345.118103 215.075287 346.15152 46.78616 356.133118 547.979614 358.121765 88.199173 374.142792 10154.677734 374.165344 144.024231 395.155762 15.19905 END IONS BEGIN IONS TITLE=CCMSLIB00016266055 PEPMASS=428.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GNF179 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN INCHI=InChI=1S/C22H23ClFN5O/c1-22(2)21-27-19(14-3-7-16(24)8-4-14)20(26-17-9-5-15(23)6-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 INCHIAUX=KFSKTWYDIHJITF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266055 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266055 SCANS=2127 42.033592 191.67514 44.049278 899.048157 45.034588 47.519203 45.40237 35.854244 56.049389 213.352539 70.064514 143.230698 72.043739 13034.536133 72.052513 187.30069 84.079857 335.708313 97.045166 61.424595 101.070457 5360.251465 101.084068 70.14238 104.049675 206.716385 112.076797 106.765549 122.039429 262.705078 124.054932 518.437073 124.07476 33.085957 127.01902 135.383667 135.047089 326.524475 138.01033 67.519135 141.101959 55.042252 149.049622 87.945198 155.057053 29.196081 178.04213 84.778214 261.059875 243.161911 293.132294 87.552643 328.100677 7543.635742 328.125916 56.535965 330.116821 47.19389 428.162933 228.307251 END IONS BEGIN IONS TITLE=CCMSLIB00016266056 PEPMASS=389.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD0176078 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(CC(C)C)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C23H30F2N2O/c1-16(2)15-22(26-3)23(28)27-14-4-5-21(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,16,21-22,26H,4-5,14-15H2,1-3H3,(H,27,28) INCHIAUX=QGJKMAIASNMXFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266056 SCANS=2128 31.439157 25.480688 38.015808 34.472721 39.022377 144.53595 41.038425 683.231201 42.033875 311.84137 43.05405 1100.24231 44.049313 5743.358398 45.156422 26.576828 55.015995 39.55196 56.051235 83.081398 57.056477 40.564934 58.029373 38.388042 58.064674 12509.199219 58.071957 139.665298 59.071693 58.202942 69.068626 139.791733 100.100594 35.70562 100.111717 44099.835938 100.123695 391.068726 100.398949 17.638069 100.713036 10.705183 100.759773 19.290497 100.77961 12.916186 100.86689 16.82724 100.927353 12.248142 101.079758 30.235147 101.100044 21.696144 101.108749 163.369476 101.184967 16.359901 101.449715 22.593668 101.772919 16.284237 109.044144 906.076416 147.060333 41.027359 149.075485 550.509033 194.096848 33.295448 203.06665 44.055363 262.136902 59.085079 358.194214 35.280949 END IONS BEGIN IONS TITLE=CCMSLIB00016266057 PEPMASS=458.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Axelopran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)C(O)CO)c1 INCHI=InChI=1S/C26H39N3O4/c27-25(32)20-8-4-7-19(13-20)21-14-22-9-10-23(15-21)29(22)12-11-28(26(33)24(31)17-30)16-18-5-2-1-3-6-18/h4,7-8,13,18,21-24,30-31H,1-3,5-6,9-12,14-17H2,(H2,27,32) INCHIAUX=ATLYLVPZNWDJBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266057 SCANS=2129 44.049023 379.346619 45.033253 2461.617676 55.053974 11354.911133 69.069359 1647.656006 72.043839 8547.328125 79.054413 109.055252 86.059692 434.450043 96.080406 1150.233276 97.100624 5694.712402 97.108887 107.175392 102.054214 499.38858 110.09613 131.879868 114.05526 1124.009277 128.061707 140.198837 129.071915 278.623749 132.064972 23564.552734 132.080978 128.520721 132.796448 12.027626 140.144012 694.40802 143.085312 323.046906 198.148392 189.174118 215.128357 94.041443 228.1595 49335.171875 228.175659 146.868332 229.306473 23.313522 230.159882 87.069069 245.920486 67.280441 257.165344 2755.857422 370.283905 654.487305 458.302338 7955.152344 458.324005 170.966919 459.35849 19.096691 END IONS BEGIN IONS TITLE=CCMSLIB00016266058 PEPMASS=377.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pruvanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c[nH]c2c(C(=O)N3CCN(CCc4ccc(F)cc4)CC3)cccc12 INCHI=InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2 INCHIAUX=AQRLDDAFYYAIJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266058 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266058 SCANS=2130 56.049126 160.992035 58.063538 91.56916 70.064705 180.613678 72.080658 410.779449 77.038567 1052.67627 84.066864 208.229599 85.077408 86.267136 87.090935 574.936523 97.04451 85.92852 99.091583 446.126038 103.053635 12723.214844 103.061699 42.144524 103.070038 67.237213 103.667526 24.20516 114.033096 2132.740967 123.060028 25967.507812 123.072495 158.337387 124.07103 253.143539 141.044296 16039.367188 141.057938 142.861649 141.993271 12.092266 142.039612 175.852646 159.05481 3283.291016 166.102554 1558.126953 169.039642 37426.308594 169.050903 4565.515625 169.062759 202.28688 169.17482 61.035622 169.537201 37.658821 170.193069 12.198589 178.101837 88.765327 207.129013 602.317261 209.145355 24705.689453 209.16481 160.933899 209.27652 41.711777 209.400574 16.171734 209.715012 11.839805 210.501358 21.006319 212.08223 602.406372 238.097931 359.269012 267.122833 59.050163 334.137482 585.134399 377.176727 683.062622 END IONS BEGIN IONS TITLE=CCMSLIB00016266059 PEPMASS=441.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APC 366 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)c1c(O)c2ccccc2cc1 INCHI=InChI=1S/C22H28N6O4/c23-19(30)17-8-4-12-28(17)21(32)16(7-3-11-26-22(24)25)27-20(31)15-10-9-13-5-1-2-6-14(13)18(15)29/h1-2,5-6,9-10,16-17,29H,3-4,7-8,11-12H2,(H2,23,30)(H,27,31)(H4,24,25,26) INCHIAUX=SKYWIMYOGAWOMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266059 SCANS=2131 39.021347 43.561909 41.038307 30.28401 43.029396 163.478912 43.054436 110.188217 50.981098 16.967365 55.02882 82.145836 60.055077 1154.504272 68.050476 45.158989 70.064499 18273.980469 70.073494 202.024887 70.077606 105.803009 70.732132 21.846354 70.817802 10.270839 71.048485 102.848495 71.060486 94.147804 72.080254 882.706604 78.033249 72.124504 82.065369 94.996628 85.075333 146.546707 87.095116 35.608986 95.060181 219.987244 95.06601 51.438171 97.075401 947.453674 97.087769 85.954453 98.059341 1267.895386 112.086456 4603.070801 112.098236 52.755806 114.074333 92.855331 114.101921 906.099487 114.114601 39.562832 115.055077 117.057251 115.086105 6677.11084 115.098404 147.868439 116.133629 17.944014 125.070587 283.506256 126.05619 253.999283 127.082367 148.34697 130.097092 284.51001 140.080597 378.636902 140.085785 49.955299 143.04834 121.176865 149.106033 43.554295 150.09079 132.652679 157.108017 1571.230469 158.115891 60.000458 167.117142 422.725311 171.032867 13.713514 171.044144 1553.921997 172.073425 13.929511 192.117279 57.022598 194.127869 295.145233 195.114014 296.072418 209.13945 332.435852 212.139801 1299.5271 236.15094 52.630539 237.134933 480.693176 241.134033 216.000656 253.176376 1043.668457 254.16069 2217.170166 254.171844 92.863533 265.096832 231.927628 271.187622 9485.473633 271.210999 59.5742 272.568146 25.610933 285.119751 83.673492 285.125671 79.560249 286.124786 118.904785 299.147949 99.963928 310.116058 159.317581 327.146118 456.454681 441.224213 213.784027 END IONS BEGIN IONS TITLE=CCMSLIB00016266060 PEPMASS=470.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12023174 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1)N1CC(CC)C=N1 INCHI=InChI=1S/C20H25N5O3S2/c1-3-15-12-23-25(14-15)20(21-4-2)24-30(27,28)18-11-10-17(29-18)13-22-19(26)16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,21,24)(H,22,26) INCHIAUX=MGPUNPTXLIXELQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266060 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266060 SCANS=2132 55.02803 49.830284 124.086319 267.964142 152.118088 381.301331 372.046021 157.623566 470.129425 359.934052 END IONS BEGIN IONS TITLE=CCMSLIB00016266061 PEPMASS=382.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Seviteronel [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(O)(c1cc2cc(OC(F)F)c(OC(F)F)cc2cc1)c1n[nH]nc1 INCHI=InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25) INCHIAUX=ZBRAJOQFSNYJMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266061 SCANS=2133 47.545643 11.0 75.547173 11.0 109.100655 83.0 119.311501 11.0 196.082169 66.0 223.087082 85.0 377.217651 11.0 464.846497 12.0 540.063293 11.0 672.267456 11.0 825.541199 11.0 840.190491 11.0 1205.647583 11.0 1208.11377 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266062 PEPMASS=497.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMCINAFIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3 INCHIAUX=HCKFPALGXKOOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266062 SCANS=2134 43.017658 3938.649658 55.017719 1767.276245 55.05415 382.790405 57.033012 165.850403 57.06982 173.319199 67.053741 406.861603 69.03315 709.960388 69.069366 198.388901 71.012833 183.925201 77.037178 302.369049 79.053604 930.812561 81.033195 243.502548 81.069412 1347.255737 83.048752 356.427979 83.085831 148.908722 91.054108 1570.134644 93.069611 3362.782471 95.048798 545.771729 95.085373 1886.144043 97.027519 508.108612 97.064247 601.15155 99.043495 250.996384 101.022987 307.711212 103.053795 276.019135 105.035393 214.497101 105.069374 3661.761475 107.048279 332.736969 107.084877 1206.130737 109.028488 167.127777 109.064201 1412.078735 111.042145 129.197144 111.08004 287.774017 115.039497 162.434418 117.069305 454.284943 119.050667 192.948639 119.084335 872.091309 121.029655 105.515778 121.064445 15484.265625 121.078171 153.350449 123.042221 178.680618 123.079979 590.915955 125.059868 630.414001 125.075142 109.38797 127.039207 268.211914 127.054161 133.702789 128.062256 613.288513 131.085663 1117.1875 132.05455 168.386688 132.060318 126.753212 133.064514 876.839539 133.099716 226.458755 135.079544 1293.083008 137.058716 490.647278 137.074707 236.086365 137.095688 144.983795 139.073715 485.243866 141.068161 353.205902 142.079437 147.411606 143.085617 1074.584717 145.064362 1069.455933 145.10199 265.86795 147.079681 5208.507324 151.076126 721.602539 153.069077 227.136917 155.083984 224.389297 157.060425 141.499908 157.067444 210.106827 157.100479 352.424438 158.071793 554.614441 159.079895 3508.081787 159.087601 147.605042 161.060364 405.006165 161.095795 1488.24292 163.068314 133.527252 163.077057 142.862854 165.068329 420.865143 165.090942 106.15667 169.067734 221.472946 169.08699 139.331924 169.102386 190.995865 171.080536 2855.317139 173.095245 1737.095581 179.069778 190.968719 181.065674 150.881271 181.099716 282.310333 183.080322 300.229492 183.119736 166.401321 185.097427 742.826416 187.075714 881.115295 193.099899 207.953049 195.081497 325.569092 195.11705 181.992722 197.094833 765.402832 197.132172 186.959503 197.138748 123.707687 199.112152 780.1474 201.071732 99.223022 201.092972 104.411102 203.087723 162.570496 207.081284 86.339157 207.114761 267.791595 209.096497 1268.481201 211.110992 1087.866211 213.127777 4064.84082 221.097198 423.73999 223.111771 1630.207886 225.127747 1925.956421 227.143677 510.793854 235.112152 833.154968 235.147186 256.262878 237.095383 109.462166 239.104355 200.362854 239.142288 878.406433 241.122925 255.091766 242.110474 99.938103 245.094864 100.259186 246.103851 225.992157 248.121658 449.73111 249.126678 889.462036 251.14209 797.183044 253.121704 823.778564 253.159409 1050.085083 255.101974 123.505005 256.139801 104.992012 259.107635 108.952614 260.121857 148.84021 261.12619 610.625549 263.142853 2153.640869 265.120331 418.801971 265.158386 822.859314 267.13913 451.927856 269.153625 154.201889 275.142365 1190.057983 277.122589 288.219177 279.137878 580.91394 281.152985 920.584106 283.150696 180.214325 285.127716 140.072586 291.137207 475.968658 293.154022 1284.762939 297.148499 272.767639 303.138672 512.740845 309.147156 385.837799 311.164795 1046.963013 321.147461 732.70813 339.15863 1516.537231 357.171234 124.598305 END IONS BEGIN IONS TITLE=CCMSLIB00016266063 PEPMASS=314.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163599 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12 INCHI=InChI=1S/C17H16ClN3O/c1-12(22)20(2)11-15-17(13-6-8-14(18)9-7-13)19-16-5-3-4-10-21(15)16/h3-10H,11H2,1-2H3 INCHIAUX=RZDKBAJAXCZIIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266063 SCANS=2135 43.017952 123.87484 44.049927 1535.660034 56.050076 789.522095 78.033623 9738.251953 86.059608 269.666962 95.061127 279.33667 96.044449 762.075317 119.060005 392.458191 125.014397 246.390121 131.059052 142.848328 137.014923 274.771118 149.014465 152.547729 164.026321 279.759247 178.042542 464.18103 205.075516 995.681519 206.084122 2980.238037 215.037155 3648.390137 229.052368 2662.560791 229.06337 519.106323 231.067276 289.597931 241.052414 19451.902344 241.071762 114.5121 242.960403 10.699406 243.064377 433.37912 271.063202 281.979431 272.094757 835.105042 314.105652 10107.981445 314.122437 91.086342 END IONS BEGIN IONS TITLE=CCMSLIB00016266064 PEPMASS=469.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tagorizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(C=CC(=O)NCCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35) INCHIAUX=DVYCNKDRINREMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266064 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266064 SCANS=2136 83.05735 41.611855 84.068352 243.021576 85.075897 57.657494 98.09552 53.027988 139.125168 40.297352 141.072327 120.798897 146.059967 571.170776 151.054276 263.372833 152.06218 5089.527344 152.070221 48.841747 152.077454 123.001785 165.069824 3652.873047 165.078476 172.677933 165.085831 51.869308 166.767914 10.125997 166.982162 19.094755 167.023285 28.454088 167.074921 100.132904 167.085693 52689.023438 167.096207 121.944267 167.102081 286.464111 167.462906 19.409781 167.879501 29.460924 167.97345 15.472043 168.047241 18.519344 168.215164 20.68388 168.257935 12.554131 168.820724 12.758705 169.234177 19.973316 217.134674 371.756378 283.190002 27.191792 301.200836 241.299698 302.201385 50.851471 302.207458 74.78215 END IONS BEGIN IONS TITLE=CCMSLIB00016266065 PEPMASS=314.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JO-1870 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC=Cc1ccccc1)(c1ccc(Cl)cc1)N(C)C INCHI=InChI=1S/C20H24ClN/c1-4-20(22(2)3,18-12-14-19(21)15-13-18)16-8-11-17-9-6-5-7-10-17/h5-15H,4,16H2,1-3H3 INCHIAUX=HMTRSNDBAJGKGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266065 SCANS=2137 46.065685 3351.006104 65.03849 830.784973 77.038979 305.015839 89.03894 1066.601562 91.054169 13078.647461 92.062714 167.904968 98.999176 406.042938 103.054054 784.390625 105.070045 1005.606995 115.054573 4309.398926 115.063835 221.669861 117.069771 5017.868652 125.015404 18759.007812 125.028923 152.383087 127.011887 1217.453491 127.054237 392.16449 128.062241 1399.601318 129.069962 2989.024658 131.085541 1115.113281 139.030441 677.10022 141.072632 396.187378 142.077881 1010.521362 145.063049 120.968323 149.015289 539.363953 151.031372 1136.268677 153.045731 506.94519 156.092133 385.65155 162.020981 97.164024 163.03302 355.989807 165.029877 81.901207 165.046127 322.977722 191.061829 241.446442 192.093781 687.286865 227.062256 713.591919 END IONS BEGIN IONS TITLE=CCMSLIB00016266066 PEPMASS=525.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bibs 39 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39) INCHIAUX=OLQFKFSAJNUOPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266066 SCANS=2138 55.018486 133.432312 77.038559 28.20545 83.085045 149.955414 91.053299 81.025818 98.096565 74.065453 100.111374 112.512863 105.033806 284.829193 128.065109 59.230362 129.069473 92.098419 133.028656 788.772827 140.060852 35.844994 141.069565 154.379257 147.0793 614.757141 151.054611 177.957535 152.061646 1128.598877 155.085159 1148.837891 160.0513 115.825409 160.090256 34.917103 165.069748 1699.612061 166.069763 34.500286 167.085571 732.80481 168.055176 210.629974 173.058136 29.482944 179.061356 44.94738 181.063522 207.872208 182.073608 83.837006 183.080093 879.715088 184.091888 25.39255 186.06781 159.860428 189.125763 95.733597 190.134079 1097.158203 193.064713 695.662964 196.05307 79.842255 199.074265 47.784168 202.134293 471.094177 210.97197 12.219738 211.013702 34.623081 211.050262 15.264445 211.060944 277.176697 211.076019 63211.117188 211.093735 945.558655 211.497314 43.125641 211.5065 66.681259 211.892731 22.297272 211.938522 14.182303 212.034302 19.843897 212.159851 11.737862 212.209351 27.108374 212.230331 14.811265 212.401566 35.815651 212.640518 29.788349 212.928452 18.649023 213.515564 15.937839 216.060074 13.816727 216.113449 14487.264648 217.083984 13.20067 217.724609 28.165808 218.245499 11.286486 228.114105 481.465851 233.140732 232.716476 315.218597 1492.402222 376.029327 13.206001 382.189362 132.342987 383.199585 105.40229 386.084534 18.298233 386.606598 35.049839 400.202667 837.750122 408.171021 766.899597 426.181519 8106.694336 426.253357 65.725502 END IONS BEGIN IONS TITLE=CCMSLIB00016266067 PEPMASS=460.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TICOLUBANT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C=Cc1c(OCCc2ccccc2)ccc(CSc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28) INCHIAUX=ZJLFOOWTDISDIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266067 SCANS=2139 77.038872 5290.662598 79.054184 9035.738281 103.054077 7275.57373 104.048981 267.959045 105.033463 374.970398 105.039459 126.110168 105.046013 379.37085 105.070419 206649.9375 105.082245 6428.149902 105.156982 53.483253 105.236549 16.947134 105.351601 16.411016 105.359032 32.230831 105.367317 473.294189 105.373398 490.555603 105.553566 19.463882 105.596642 19.336561 105.616852 103.810127 105.684105 25.978411 105.737251 45.663437 105.772026 25.89427 105.824997 56.389427 105.863419 26.790758 105.894936 26.473568 105.910118 11.694714 105.939072 25.516747 105.946663 34.115417 106.342972 29.389427 106.889626 51.399113 122.060524 91.367836 132.04454 2747.846191 132.054779 98.69471 134.060043 302.911926 160.039886 1762.796509 178.051208 573.154968 237.118088 83.896492 283.12027 708.568176 355.993317 67.040962 462.049866 129.735672 END IONS BEGIN IONS TITLE=CCMSLIB00016266068 PEPMASS=241.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Picobenzide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(C(=O)NCc2ccncc2)c1 INCHI=InChI=1S/C15H16N2O/c1-11-7-12(2)9-14(8-11)15(18)17-10-13-3-5-16-6-4-13/h3-9H,10H2,1-2H3,(H,17,18) INCHIAUX=JROSDBYIFZWPBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266068 SCANS=2140 31.414141 43.4981 39.024246 90.127258 51.023083 1241.298462 53.038738 191.981964 65.038506 1609.239502 65.045822 195.872742 77.038818 23133.035156 77.048363 249.040085 77.053627 26.599752 78.034225 112.196342 79.041771 915.977234 79.054192 31658.658203 79.066635 287.673096 79.419807 19.621794 80.049599 9822.0625 82.065979 121.090935 91.053947 152.178299 91.710052 10.643638 92.049103 1178.447998 93.032784 220.759964 93.057571 4766.202637 93.068916 135.245499 95.050278 680.924255 96.045662 347.381775 103.054268 18190.462891 103.067001 152.756409 105.044853 485.203705 105.070137 81879.304688 105.083313 1346.016235 105.375153 85.305557 105.592918 47.447292 105.697845 17.919991 105.757133 32.883667 105.922523 16.563627 106.227097 36.65456 106.31823 26.850903 106.480698 33.527302 106.552132 24.643637 107.060234 3077.947266 107.085144 84.698242 109.053024 124.51638 110.060661 513.967468 119.08564 290.538452 123.080673 1462.474487 132.079849 111.723648 133.064804 37154.632812 133.077454 1616.022339 133.238876 10.643638 134.218475 33.149097 146.096741 227.338318 207.091202 36.381763 212.108368 610.967224 223.123001 834.209473 241.133408 10224.160156 242.128723 134.172729 365.121033 10.643638 615.927429 10.643638 END IONS BEGIN IONS TITLE=CCMSLIB00016266069 PEPMASS=387.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=A7132 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCNCC3)c(F)cc2c1=O INCHI=InChI=1S/C19H16F2N4O3/c20-11-1-3-12(4-2-11)25-10-14(19(27)28)16(26)13-9-15(21)18(23-17(13)25)24-7-5-22-6-8-24/h1-4,9-10,22H,5-8H2,(H,27,28) INCHIAUX=ROMLGDPRVIVYSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266069 SCANS=2141 44.050434 546.313965 45.045925 44.193077 53.002514 74.966759 56.048431 20.335087 68.048965 58.054531 70.065285 363.232544 83.029388 111.284416 83.059235 66.053223 96.022308 129.534897 110.040123 134.560394 117.04631 42.45483 122.038544 65.856438 129.044098 34.967503 135.034363 171.117004 143.022186 26.719692 145.039658 52.725136 146.040375 61.949688 149.050629 237.607773 150.045853 50.705284 156.05574 81.775505 175.064499 16.258795 176.062378 191.47496 202.046005 105.151283 229.050995 32.884354 245.074997 67.612274 251.785141 24.648232 257.05246 55.406528 272.063263 73.521767 272.077484 165.509872 274.079437 350.761017 280.088959 247.288879 286.079803 55.244591 295.094086 38.216187 300.094177 10877.578125 300.104858 47.958344 300.114594 59.369205 302.061646 12.358858 308.103729 30.486418 314.100311 43.479965 323.130157 1202.336426 326.072906 342.69986 326.079803 54.096478 326.110443 236.740738 341.123779 38.389381 343.137207 434.796722 344.082245 63.371758 349.11142 152.288452 369.112701 36.304081 369.12088 130.259491 387.126312 73.198952 END IONS BEGIN IONS TITLE=CCMSLIB00016266070 PEPMASS=489.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vardenafil hydrochloride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc(C)c2c(=O)nc(-c3c(OCC)ccc(S(=O)(=O)N4CCN(CC)CC4)c3)[nH]n12 INCHI=InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30) INCHIAUX=SECKRCOLJRRGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266070 SCANS=2142 55.055161 93.308296 70.064781 540.792114 72.080795 447.796906 79.068184 42.860584 82.064575 108.903687 84.081383 242.886642 85.075256 49.109219 98.083405 301.997192 110.058044 76.678482 111.091896 129.994202 113.107948 576.33551 115.123985 62.049145 123.089699 57.848053 151.086288 4202.608887 151.095474 164.965317 152.085754 119.604416 169.096863 248.931198 285.13327 173.538193 297.138275 56.036705 299.115723 203.765869 312.157349 702.622192 329.155701 175.257706 376.108582 378.873077 377.130341 144.909805 489.227936 5901.479004 489.262207 25.180498 END IONS BEGIN IONS TITLE=CCMSLIB00016266071 PEPMASS=392.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flavoxate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266071 SCANS=2143 39.023544 264.477905 41.038834 574.26001 41.042526 52.476513 44.049881 838.954224 55.054859 1089.732056 56.049942 1562.976807 58.065342 767.177185 63.023373 98.636597 69.070221 2667.009033 69.082085 87.113945 70.309349 14.846334 82.06488 116.772118 83.084312 70.083984 84.080688 1406.535156 85.079102 46.305561 91.018028 480.797577 105.033722 975.894226 110.09597 77.612144 112.09771 60.477898 112.11219 26654.867188 112.125671 233.770157 113.272743 15.476957 119.012505 1510.979126 147.007614 22203.619141 147.022873 151.489929 147.800003 14.911701 165.018265 2416.497314 191.033615 850.347046 263.070251 11546.304688 263.102875 18.625809 307.096863 6641.919434 392.188202 516.279053 END IONS BEGIN IONS TITLE=CCMSLIB00016266072 PEPMASS=387.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telomerase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3 INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266072 SCANS=2144 42.033306 144.470764 55.018032 780.203735 55.055099 119.199097 56.048676 64.790253 67.054718 197.528244 68.049431 118.160545 69.069923 170.644394 70.064751 128.85939 75.02269 114.581749 77.038345 28.005861 78.047249 126.088844 80.049286 120.702065 82.065765 605.492554 84.080894 32.57262 90.047089 266.188232 91.054352 966.782776 94.065331 161.478287 95.029022 1420.391113 96.081001 512.421936 102.046768 88.077263 103.054482 456.965912 103.061127 14.193505 104.062035 806.238525 104.067719 63.437973 105.076759 32.421257 106.042061 78.758835 107.048805 88.939735 108.081146 84.414452 109.045128 1896.085449 109.056549 65.047729 109.088615 127.916992 113.039169 145.195755 115.053818 439.458923 117.069656 252.31424 118.064964 464.371613 118.074585 100.236359 119.048492 217.472961 120.05603 351.546722 121.044594 234.247131 123.023849 17530.212891 123.035416 530.165955 123.061424 100.074059 123.622383 14.671689 127.055313 99.205505 128.062057 99.239479 129.058517 195.801117 129.070465 146.796387 130.065186 680.921875 132.081085 1054.51001 133.043762 230.36937 133.051773 123.687805 134.05278 235.428268 134.060959 77.294144 134.07225 446.879791 135.052536 145.311157 135.060562 1277.576294 136.037552 112.657623 141.070282 121.925972 143.073105 136.889694 143.089172 75.29512 144.080551 268.789459 146.053268 207.282288 146.05983 306.829895 148.073532 53.993313 149.040558 54.081184 149.075439 92.373871 150.053726 130.076859 155.058334 100.271179 156.07933 70.672653 156.083588 45.465675 157.088608 229.519501 158.095444 461.682892 160.072006 73.736481 161.077042 406.337189 163.056427 457.641052 163.091583 522.743408 165.0737 160.526703 173.052261 46.925365 173.07634 140.430191 174.091751 106.566864 175.048843 65.391243 175.094894 22.49262 177.065582 32.878887 177.070435 1062.066406 180.06604 166.376755 181.088715 288.337891 186.07225 126.447548 186.123352 39.559032 186.127869 1072.732666 187.087479 187.017059 190.103516 81.978798 191.086975 2105.040039 191.098312 77.818123 203.109085 218.656403 206.097916 223.990936 213.106064 60.50032 215.119095 36.070061 218.099426 49.704178 219.10025 21.948845 220.113235 2420.716797 221.097687 35.521492 227.081207 299.529144 232.11557 21.774948 248.099319 49.439369 253.122055 57.520504 259.107422 75.801865 263.118164 70.968391 280.150024 21.421135 290.137848 83.173134 291.140747 101.3237 292.146301 203.878448 308.144531 880.99585 308.15625 19.586933 309.151855 3838.442383 312.102081 54.957584 324.138702 207.538025 337.122162 38.229958 337.13446 1745.478516 338.141907 3543.552246 338.164825 65.211769 339.139557 240.238617 353.128937 348.992065 353.136658 23.612766 355.125275 105.98793 355.145325 23629.175781 355.162354 101.464607 355.322449 39.237217 357.147552 19.863201 369.162994 279.986176 370.162598 30.553116 385.156403 71.302376 387.156281 80.653252 387.172302 3145.298584 END IONS BEGIN IONS TITLE=CCMSLIB00016266073 PEPMASS=355.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SAR-260301 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1 INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24) INCHIAUX=UAXHPOBBKRWJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266073 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266073 SCANS=2145 42.034645 267.190216 44.049038 124.452812 54.034832 65.900604 55.018219 288.544464 56.049831 284.175018 58.065178 447.240265 61.740833 69.686134 64.017517 48.465229 67.05439 244.133163 67.978638 63.069607 67.986023 29.561066 68.01339 6904.246094 68.019127 48.727329 68.049339 372.329407 69.043907 100.556419 70.028618 641.848511 70.065849 239.838623 71.060577 88.197281 72.04435 61.058136 73.028748 52.747082 78.033333 52.133282 80.049149 305.436157 81.045341 87.837799 82.028656 428.874725 82.064346 297.993683 84.044388 485.971191 85.040451 447.85083 85.075874 341.931152 86.060196 10302.5625 86.071938 180.3461 88.075638 97.650032 92.0121 57.162518 92.052101 132.040604 93.045387 154.876907 94.029831 150.080963 94.064964 1026.108643 95.059792 72.375145 96.008873 109.554382 96.043533 240.300385 97.07608 387.793152 98.059792 188.422028 98.540283 10.444957 106.065102 1549.783447 107.024002 74.412224 107.061188 162.283615 108.043892 206.471817 109.039772 1075.824585 109.074959 235.999481 110.02401 84.505814 110.060272 650.198486 111.055557 1321.995239 111.066559 103.319939 112.076668 324.899353 115.05381 38.094906 117.057587 164.517532 119.060974 109.471657 121.038544 34.184628 121.063751 17.244961 121.076378 70.305603 123.056816 84.61869 123.077797 32.197941 124.040871 56.757664 125.037506 176.316559 125.071136 489.529327 125.079124 57.697014 126.606743 11.555213 127.050629 36.647625 132.081177 323.808594 134.096375 3779.36499 135.019257 75.462006 135.055084 535.655945 137.057587 516.087219 137.071091 442.672363 140.070755 2907.890381 141.085403 47.117916 149.058868 222.503815 151.085724 32.429401 152.083603 105.796417 153.053497 94.04866 153.065842 6223.683594 155.082291 143.762451 160.075775 1007.643005 165.065231 732.698669 166.097824 78.639755 176.08432 88.055756 177.065979 219.103577 178.061798 519.421509 181.060684 108.807159 192.075516 37.988388 194.062759 16.15383 194.092575 9404.135742 194.097534 23.306232 194.10936 63.666031 212.103775 726.25354 222.087265 17073.912109 223.102875 31.079327 355.177673 1377.366821 END IONS BEGIN IONS TITLE=CCMSLIB00016266075 PEPMASS=421.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vismodegib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1 INCHI=InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24) INCHIAUX=BPQMGSKTAYIVFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266075 SCANS=2147 78.034523 126.88401 104.022743 12.963566 110.998817 358.331268 126.994392 83.996109 137.986435 556.359009 138.994583 6629.086426 139.006439 169.645645 140.301788 14.506621 140.991348 894.048645 154.985123 45.15271 154.989822 793.979248 156.9879 83.539841 156.993759 29.863976 169.077301 49.074677 170.057419 34.691074 177.03688 27.780779 188.025696 95.775681 190.026154 44.257748 204.04599 173.426636 205.023193 29.829105 206.036392 124.70591 216.971802 494.294952 231.034027 110.911835 313.030792 73.470566 342.031982 2025.014404 343.048676 18.694571 344.022797 64.020782 385.04248 131.257782 403.008179 136.349762 420.981018 19.029089 421.0177 9674.12793 421.040741 218.17392 421.053223 12.345046 423.01474 3266.252686 END IONS BEGIN IONS TITLE=CCMSLIB00016266076 PEPMASS=318.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denopamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3 INCHIAUX=VHSBBVZJABQOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266076 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266076 SCANS=2148 55.017853 163.264816 55.028416 109.864639 57.03373 337.215271 77.038948 2589.441162 77.047592 28.483236 79.054237 5068.763184 85.028343 61.982651 90.047676 809.244568 91.054321 2912.804199 93.069687 505.527435 94.041603 461.881561 96.059303 151.211273 103.05442 4913.092773 103.066887 96.867729 105.069908 6299.237305 105.078819 34.295635 106.119003 13.426806 107.04882 4688.675781 107.086754 150.07428 109.064369 322.357941 118.041191 2037.106323 118.049828 141.260498 119.048996 2974.916748 121.064384 4488.46875 121.079544 94.99369 122.035896 147.458969 122.072685 908.595276 131.048737 645.991028 133.064758 3878.139893 134.072647 6835.784668 134.088821 61.414303 135.043762 5515.366699 135.055405 112.596321 137.057693 197.212646 149.05928 698.324585 150.067261 15304.734375 150.080551 89.751373 165.091309 30528.423828 165.105499 159.931854 174.067551 141.196274 189.092758 37.336937 191.091888 25.909212 252.116058 66.975853 283.136353 143.509552 300.162781 306.679626 END IONS BEGIN IONS TITLE=CCMSLIB00016266077 PEPMASS=472.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefmetazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25) INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266077 SCANS=2149 250.045471 124.0 284.117188 11.0 317.058594 78.0 441.472015 20.0 471.739685 11.0 514.474182 11.0 610.706604 11.0 815.518616 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266078 PEPMASS=494.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefmetazole [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25) INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266078 SCANS=2150 112.021774 77.117554 134.003464 162.173111 139.006012 420.371063 153.994186 553.509766 156.009018 71.169846 181.970016 62.547211 195.021118 136.794815 199.981049 105.588875 208.979034 304.672302 238.9935 41.393105 250.018158 54.237846 294.00647 85.074944 306.031738 82.235542 378.018829 144.172913 409.993713 109.004364 437.002014 48.337868 494.040649 32.951984 END IONS BEGIN IONS TITLE=CCMSLIB00016266079 PEPMASS=457.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=217645-70-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29) INCHIAUX=XQYASZNUFDVMFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266079 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266079 SCANS=2151 109.043999 142.305618 185.034454 32.469059 440.117615 208.169296 442.110199 36.048161 457.142975 385.975128 459.137878 131.620819 END IONS BEGIN IONS TITLE=CCMSLIB00016266080 PEPMASS=535.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CFI-400945 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)NC(=O)C21CC1c1cc2c(cc1)c(C=Cc1ccc(CN3CC(C)OC(C)C3)cc1)n[nH]2 INCHI=InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36) INCHIAUX=DADASRPKWOGKCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266080 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266080 SCANS=2152 115.055435 145.376923 117.068649 124.770309 145.065445 32.429295 157.071411 53.254822 160.075424 412.158539 174.058105 126.06778 188.068954 143.110062 200.071381 95.429207 231.093414 54.270069 232.099075 82.456169 245.105591 109.039833 258.113098 32.916588 259.12558 111.329918 271.122528 41.476616 274.115082 35.373722 316.108063 67.180557 349.147125 51.419338 377.155304 85.01252 392.175049 883.996033 402.160004 110.12603 403.145935 42.62331 405.145782 214.545166 419.165985 43.019398 420.171112 6722.914551 420.205322 44.450413 421.195282 99.371201 422.973816 16.671686 END IONS BEGIN IONS TITLE=CCMSLIB00016266081 PEPMASS=486.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vilanterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1 INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2 INCHIAUX=DAFYYTQWSAWIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266081 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266081 SCANS=2153 55.054077 445.74826 81.069672 146.731155 91.053505 195.783234 96.078476 23.650404 112.111542 199.840424 121.065239 181.006226 135.078629 141.282227 142.120193 47.712467 148.073349 168.835709 158.976089 3139.032471 160.076874 49.943317 160.973007 889.879089 162.090317 217.98941 230.152344 119.344383 232.168488 258.440338 248.165802 284.779449 291.183197 463.407867 293.046936 56.690784 309.193573 53.045025 388.120239 54.303814 450.158722 531.518066 452.158295 279.421234 468.168976 188.42923 END IONS BEGIN IONS TITLE=CCMSLIB00016266082 PEPMASS=459.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL77933 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(Br)c1 INCHI=InChI=1S/C21H14BrF3N4/c22-15-10-14(21(23,24)25)11-16(12-15)27-20-18-4-2-1-3-17(18)19(28-29-20)9-13-5-7-26-8-6-13/h1-8,10-12H,9H2,(H,27,29) INCHIAUX=BZGHPHUNZKSCKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266082 SCANS=2154 39.023357 37.171658 52.018364 76.773666 65.038765 2758.377686 65.043388 73.986557 79.041153 63.275616 80.048988 320.533386 80.054688 70.120262 90.046051 86.460846 92.049461 8177.609375 92.059464 127.949326 93.045692 158.621338 93.057289 940.477356 103.053917 61.355896 117.054733 12.549212 118.05394 64.018799 129.044647 379.694855 159.030121 48.688885 166.064667 152.960068 192.069199 25.520939 193.077774 59.993408 220.08783 181.660934 268.067535 54.674084 351.986084 12.768856 352.972137 25.900158 360.11618 229.908417 379.121277 82.971245 380.123993 32.356709 432.030548 120.959229 439.030121 29.389231 439.036285 197.518036 441.024719 37.390141 459.042786 18679.294922 459.063385 35.196518 460.34079 41.851955 460.925079 38.715225 461.017487 47.55595 461.040405 12229.249023 461.063629 202.970673 461.077515 39.149246 461.0914 29.873095 461.679565 17.232279 END IONS BEGIN IONS TITLE=CCMSLIB00016266083 PEPMASS=344.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cilomilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C2(C#N)CCC(C(=O)O)CC2)cc1 INCHI=InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23) INCHIAUX=CFBUZOUXXHZCFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266083 SCANS=2155 65.03875 42.553326 77.038658 349.187317 79.054443 1659.068237 81.069633 484.849609 97.064682 247.722687 107.050079 116.105347 115.054131 67.502907 122.035217 185.574966 125.0597 311.738647 128.049286 235.586624 128.060989 72.293938 131.050781 152.358109 137.059464 2463.664551 137.071167 139.672348 143.049622 96.177261 143.084534 250.000122 149.058685 58.697212 153.064651 75.67276 162.055786 102.626633 171.082718 297.062256 181.065506 53.954762 198.09024 169.431702 203.106995 2133.070068 230.11792 181.810257 230.122406 48.087849 230.131805 70.894981 249.113617 296.67276 END IONS BEGIN IONS TITLE=CCMSLIB00016266084 PEPMASS=483.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TICABESONE PROPIONATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)SC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3 INCHIAUX=DRXCUKXWTNOXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266084 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266084 SCANS=2156 43.017883 111.21579 55.017761 290.113708 57.033566 1274.373779 57.040901 60.182201 61.009941 91.984184 69.034019 114.431107 69.070274 192.704697 74.989487 1504.848633 75.027077 129.517944 77.038536 375.805725 79.055145 494.757996 81.068825 73.086548 91.054039 1336.655884 93.069374 481.600098 95.048256 153.038956 95.085457 427.114136 101.042252 150.187393 103.054283 226.861847 105.06971 1066.813599 107.049713 317.279816 107.085381 2749.009277 107.091537 136.394455 109.045311 176.628784 109.065392 181.767822 109.100899 483.850006 113.075729 302.715149 115.054718 251.667801 117.070366 568.943787 119.085724 510.099365 121.064865 7918.407715 121.102577 110.173477 123.062027 138.289169 125.040398 206.766327 125.076271 87.884377 128.060745 91.81002 129.069901 460.790436 131.046906 74.403252 131.085846 1248.81665 133.063919 451.666565 133.100281 544.834167 135.080002 2216.828857 137.097229 194.40303 139.05545 838.7099 141.070267 256.925964 143.08519 395.882324 145.064255 559.9375 145.069046 91.158035 145.101624 206.751633 147.059402 105.049927 147.080139 458.562653 149.060547 81.712738 149.074463 113.783264 151.054932 195.390167 151.091064 917.892517 153.071808 205.453217 155.086929 237.064392 157.065308 258.455322 159.079895 1313.815918 161.058731 236.616867 161.075317 97.503761 161.09584 652.639282 162.046906 67.450035 163.091537 307.507324 163.108887 65.517548 164.063065 58.021042 165.067978 150.46347 167.086197 76.524818 169.067383 190.119354 171.079926 1332.414307 173.062912 113.438675 173.096268 512.167786 177.070541 687.933228 177.09256 83.765282 179.086426 3846.212158 181.080521 103.877327 181.102463 166.352997 183.080978 112.22715 185.060181 1044.895508 185.095657 415.79184 187.074875 212.553421 187.09137 79.111397 189.07164 224.327423 191.084351 93.277336 193.097153 121.754906 195.082153 153.658325 197.096558 184.924377 199.075562 70.13636 199.095062 73.338615 205.065613 2834.087402 205.104279 505.220917 209.095367 366.285431 213.108841 155.297287 221.094528 292.702942 223.076523 113.237083 223.110748 344.246826 223.117798 71.469475 225.128036 75.415726 227.089371 235.205826 232.123535 154.080032 235.111893 473.501984 237.09021 199.097504 237.127655 513.166748 239.141449 97.421547 242.107849 111.145676 245.098602 181.603714 247.148499 337.440125 249.126343 392.219269 250.123459 57.962425 251.106415 221.725052 251.142639 846.075378 253.122025 105.232964 257.098206 112.757004 257.136139 312.769989 259.094452 110.311539 260.120026 1001.409424 265.158508 2325.883789 272.151733 79.176819 275.142975 4481.648926 277.117035 81.773415 277.140564 136.218414 278.13089 275.114349 285.132019 69.297791 285.164581 107.361916 288.116669 232.830887 293.154053 3264.429199 295.148956 1407.085327 295.167267 196.570312 299.145233 60.153503 303.140778 146.954575 311.164062 86.185486 313.159241 2517.180664 315.157715 149.394714 321.150909 186.416443 323.144745 437.791351 333.161194 232.641983 341.154938 191.935333 343.153381 452.771759 343.163269 110.50309 361.164917 158.855057 379.17395 110.856636 END IONS BEGIN IONS TITLE=CCMSLIB00016266085 PEPMASS=430.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ON123300 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1 INCHI=InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28) INCHIAUX=VADOZMZXXRBXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266085 SCANS=2157 42.03471 241.770706 44.049294 59.413383 56.04966 168.822525 58.065662 1891.281006 70.06546 658.658997 72.08149 330.444489 84.081123 45.362003 99.08889 58.601467 105.045044 29.165623 116.049622 220.770782 118.065201 473.062836 119.072891 765.871155 132.068573 182.783951 132.081863 46.469429 134.083954 354.796631 144.079391 120.201279 160.099579 47.979965 188.057922 41.62722 262.068787 57.365108 276.083588 40.151344 277.08017 804.432922 288.083466 40.866817 303.08902 114.469261 303.097015 146.420135 303.100983 680.81189 304.109985 14.14504 305.114471 1821.029297 305.132477 30.594934 317.116364 52.88929 319.132019 84.803398 331.130402 778.591003 345.142548 30.808584 348.15155 52.317451 360.154419 115.819977 362.171936 5073.717773 362.18924 32.98521 362.201782 20.27079 373.176392 183.430939 430.233795 1244.548584 END IONS BEGIN IONS TITLE=CCMSLIB00016266086 PEPMASS=498.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNA6OE48DO [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4c(ccc(O)c4Cl)C23)cc1 INCHI=InChI=1S/C30H40ClNO3/c1-4-32(5-2)16-17-35-20-8-6-19(7-9-20)24-18-30(3)25(13-15-27(30)34)23-11-10-22-21(28(23)24)12-14-26(33)29(22)31/h6-9,12,14,23-25,27-28,33-34H,4-5,10-11,13,15-18H2,1-3H3 INCHIAUX=JNKQAHJZAUFSLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266086 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266086 SCANS=2158 43.018219 39.131721 44.050369 2735.337646 57.057743 57.296959 58.065582 7042.717285 70.065216 245.515289 72.081169 9737.481445 72.085419 160.673248 72.717751 15.643456 73.089203 795.916443 77.039406 91.926552 81.070511 240.586548 86.096085 875.046692 93.070854 33.749489 95.086403 258.5513 100.112442 25231.123047 100.120552 72.411697 100.125893 97.125008 100.780029 23.183884 101.109612 92.584511 105.070038 53.841084 107.049347 156.465073 107.087181 227.64621 111.081169 158.446182 121.064926 66.365303 133.065369 269.254456 134.530502 14.437494 141.009232 132.197632 147.080841 68.621468 155.024765 131.622772 167.022125 76.083336 168.028961 53.559109 179.02446 69.769913 191.023834 191.337723 193.02478 29.823977 193.041077 330.765472 194.153275 147.30899 195.038849 34.957638 195.060059 45.297535 205.041992 67.026512 287.118622 363.120605 498.251862 91.959328 498.276489 24394.888672 498.305267 62.999687 499.31604 29.086452 499.985046 14.91925 500.048248 14.022699 500.245636 32.346321 500.399536 14.469436 500.494385 29.372223 500.682312 14.523911 501.274719 54.143696 502.390045 11.836832 END IONS BEGIN IONS TITLE=CCMSLIB00016266087 PEPMASS=378.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GDC-0575 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1 INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23) INCHIAUX=BAZRWWGASYWYGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266087 SCANS=2159 34.032856 101.0 39.024757 348.0 41.039619 1190.0 45.782837 11.0 55.054905 136.0 69.02784 26.0 69.034195 4328.380371 69.157082 62.0 73.05706 33.0 82.066177 105.0 84.081703 118.0 91.055626 45.0 95.058235 100.0 131.045364 118.0 133.063156 102.0 145.062042 91.0 147.066498 64.0 156.968201 89.0 160.072739 77.0 169.074326 75.0 185.07959 71.0 186.089478 103.0 186.102341 66.0 198.088562 85.0 201.115158 86.0 211.09639 78.0 212.106201 132.0 214.123871 133.0 223.979233 101.0 228.09967 90.0 229.372864 11.0 238.991074 385.477295 238.997818 82.114571 239.919434 11.0 240.91301 12.0 240.990311 166.0 248.985138 78.0 265.001526 60.0 266.991821 136.0 270.961182 34.0 276.014465 204.0 282.145782 132.0 286.993134 106.0 288.989471 91.0 291.019501 44.0 292.026642 167.0 292.035858 77.0 293.0271 93.0 293.0383 4032.313477 293.107758 11.0 293.395538 66.0 293.995758 11.0 294.367523 55.0 295.037567 1933.954346 295.098236 24.0 295.462585 12.0 296.686798 49.0 297.729248 20.0 299.175446 101.0 307.014679 86.0 307.022919 141.0 316.940155 11.0 345.042175 60.0 345.056763 82.0 361.065247 3521.737793 361.092285 173.0 362.568329 27.0 363.063599 1978.028809 363.079926 87.0 364.143097 42.0 365.246857 26.0 454.903748 11.0 465.008667 11.0 466.35083 11.0 829.138977 11.0 888.149719 11.0 1156.345703 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266088 PEPMASS=422.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Otenzepad [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2 INCHI=InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31) INCHIAUX=UBRKDAVQCKZSPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266088 SCANS=2160 33.775879 33.952084 39.023281 117.8908 42.034184 255.390961 44.0495 102.170486 46.792599 65.081741 53.039165 210.396027 55.054825 3648.389893 55.063511 43.519135 56.050133 313.39682 65.039299 102.273254 67.054993 931.874023 67.061371 89.766495 68.049843 333.945343 69.057541 344.041687 72.080681 91.808899 77.038147 139.494537 79.052582 42.470577 79.055351 559.240051 80.05011 40.421455 81.070244 3225.453613 81.077942 120.608566 82.065582 853.420898 83.085823 2945.705566 84.044495 260.656708 84.081604 92.269211 86.096741 2589.03125 86.105003 49.764969 88.113091 54.534546 91.055344 47.963959 93.070145 346.216675 95.089737 41.667511 96.081314 673.435547 97.05278 53.201565 98.096825 3403.684326 100.112206 817.664917 105.035385 61.12627 108.081779 153.337082 110.060341 298.484619 110.087837 32.882164 110.096535 15958.824219 110.108566 174.46228 110.183907 30.326002 111.746025 11.242816 112.104904 36.447533 112.112518 1291.316406 122.096169 265.454407 124.075706 169.127167 126.091606 1270.80249 138.09166 11036.607422 138.103928 130.11998 139.088318 133.212006 140.106857 181.315063 152.1436 117.009819 154.158417 45.236408 183.186081 599.682556 196.057556 73.962547 196.064636 128.018906 196.087646 405.453827 210.067902 125.315742 212.081711 781.269409 224.081711 1603.307007 225.079453 88.192184 236.082672 194.958755 252.076553 3524.355713 253.090698 38.225887 295.120392 36.653614 319.154144 475.760376 319.161407 130.633484 321.169342 418.263092 331.154938 128.842972 349.166382 9877.514648 349.188538 36.898392 350.223541 35.526958 422.254883 421.31488 423.261658 48.416363 END IONS BEGIN IONS TITLE=CCMSLIB00016266089 PEPMASS=435.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=217645-70-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1 INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29) INCHIAUX=XQYASZNUFDVMFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266089 SCANS=2161 42.035133 103.379082 43.018723 108.757835 44.049946 224.798645 56.049915 112.669746 58.065193 227.287018 68.049614 232.53595 69.05719 79.805962 70.065735 527.374573 72.081703 70.010735 82.065643 296.201447 83.029152 1367.915405 83.072968 574.352356 84.044266 54.415062 84.068039 102.390472 85.051949 167.013382 85.078781 42.376404 85.089127 159.253174 86.060913 215.80275 89.03756 59.715168 97.076416 498.367249 99.092087 1069.125977 101.10778 683.429443 109.014389 11.901123 109.032875 218.035416 109.045197 93155.53125 109.057243 1279.797852 109.145576 29.778908 109.347969 87.497032 109.648285 29.475481 109.683975 16.075264 109.694344 28.137527 109.755257 11.901148 109.7799 10.571418 109.807831 28.618517 109.81424 19.420465 109.858902 10.329506 109.866402 15.833976 109.929764 23.861027 110.185493 49.163532 110.195824 15.077658 110.322662 29.422134 110.432518 19.539614 114.009552 147.395477 122.052452 241.10405 124.054916 280.324982 126.994987 88.72332 128.027023 97.784721 135.05986 86.993774 136.055191 87.518295 138.071823 470.141296 140.094437 837.438293 142.006393 353.522827 143.012665 123.955719 144.003738 137.127487 150.070786 1277.136963 156.015747 54.525047 156.022888 232.10347 164.086182 346.737915 165.095367 400.017029 178.102036 164.106293 181.996933 59.794769 183.032547 176.215744 184.01593 381.391663 192.083496 85.317596 192.120163 152.050598 193.090042 147.654617 193.113327 270.844299 207.129852 171.639359 209.0466 519.140259 209.14502 2292.914551 223.063843 148.867218 249.074173 218.110474 250.044128 138.383911 250.146774 79.974739 251.071823 103.25399 251.154739 88.475883 264.087646 74.603416 265.094391 128.651794 265.10141 149.417847 308.079132 626.878845 374.143982 2710.968018 418.133179 2111.74585 420.130341 381.493225 END IONS BEGIN IONS TITLE=CCMSLIB00016266090 PEPMASS=444.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flumeridone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1 INCHI=InChI=1S/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31) INCHIAUX=CNBMQDMRPDUMDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266090 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266090 SCANS=2162 46.065845 128.571655 55.055 104.455986 67.052925 128.810303 72.045074 122.666611 84.080894 601.098633 96.080673 177.163406 98.096024 694.346985 110.041756 155.315353 120.045769 83.309372 121.039467 213.887726 124.112633 345.060638 132.042892 200.426285 137.050964 6333.407227 148.086166 736.166077 150.072021 87.415215 152.03714 549.601868 154.066391 58.353474 155.068436 67.714882 165.045731 27335.326172 165.059845 333.052765 165.069016 42.246704 171.052353 73.684952 174.065216 405.868256 193.000977 30.085455 193.077026 31348.605469 193.093185 76.478615 193.102402 36.25275 194.408035 14.755275 194.493073 15.665228 194.523834 24.318926 195.450531 12.671891 196.697113 10.717803 207.031281 406.817047 209.070358 66.68132 222.104401 122.55249 235.063965 665.248047 252.076202 2866.655029 252.089798 1126.319214 253.084824 117.324623 274.138214 166.513916 276.152069 702.662537 292.120239 127.463806 444.159271 8331.242188 444.191223 66.782974 446.181549 141.925568 END IONS BEGIN IONS TITLE=CCMSLIB00016266092 PEPMASS=444.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZK-261991 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1 INCHI=InChI=1S/C24H25N7O2/c1-30(2)24(33)28-22-12-16(10-11-25-22)14-26-20-7-5-4-6-19(20)23(32)27-18-9-8-17-15-31(3)29-21(17)13-18/h4-13,15,26H,14H2,1-3H3,(H,27,32)(H,25,28,33) INCHIAUX=KYNHWVSHYKPILI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266092 SCANS=2164 26.201721 11.0 26.741507 11.0 40.275879 11.0 46.066689 150.0 72.044449 104.0 73.067802 11.0 80.048927 232.0 91.030151 101.0 103.916466 11.0 107.04895 101.0 107.058701 116.0 107.065201 106.0 114.24781 11.0 120.030281 113.0 122.081451 116.0 122.086655 11.0 131.059753 155.0 132.045563 608.0 133.037796 134.0 133.063171 126.0 137.051208 90.0 147.01889 70.0 147.076752 249.0 148.08728 1550.0 149.057846 131.0 154.063644 71.0 154.985153 77.0 157.041016 83.0 165.045349 295.0 166.066788 218.0 168.749771 11.0 169.644592 11.0 174.066422 304.0 180.060806 106.0 181.079239 146.0 182.060364 236.161972 184.272812 30.0 189.704147 11.0 193.078491 191.0 198.073105 78.0 206.069931 108.0 207.058624 75.0 209.072632 199.0 210.082153 83.0 210.400986 11.0 224.085022 89.0 225.064133 97.0 227.090302 85.0 229.620316 11.0 244.681793 11.0 251.071243 82.0 252.077042 3762.246094 252.089661 208.75 252.102585 11.0 253.203537 47.0 253.418503 34.0 253.553528 28.0 253.583542 32.0 253.846222 14.0 292.769043 11.0 315.195007 68.0 381.144714 43.0 399.1521 56.0 412.679077 11.0 444.15152 86.0 446.282379 116.0 478.764557 11.0 508.534088 11.0 541.187439 11.0 702.423401 11.0 729.316589 11.0 778.909851 11.0 940.57605 11.0 1046.11499 11.0 1084.209473 11.0 1085.492432 11.0 1120.018799 11.0 1202.253906 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266094 PEPMASS=482.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1441123 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cccc(C2CCCN(c3c4cc[nH]c4ncn3)C2)c1)Nc1ccccc1N1CCCC1 INCHI=InChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36) INCHIAUX=VCBIBVVLZLAVMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266094 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266094 SCANS=2166 55.054695 154.742279 70.067253 95.482773 94.066376 111.346298 106.064583 175.066956 107.059883 109.809357 118.064743 51.33086 119.059677 364.602631 121.076355 388.448669 130.064819 48.285095 131.073608 171.967514 132.044617 436.188446 135.054947 340.8367 135.067749 93.736191 146.096405 125.227097 147.055435 1660.731323 147.066879 504.324097 158.059219 56.948578 158.096939 47.668873 160.112564 208.096054 161.106689 216.660751 163.123123 2397.393311 174.141739 10.380654 187.096725 134.280991 189.102936 1178.06543 294.171356 1138.202271 320.150513 5610.283691 320.165283 42.881264 320.179138 18.995968 321.777527 13.077867 482.257324 28.819761 482.267456 60.96608 END IONS BEGIN IONS TITLE=CCMSLIB00016266095 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-932481 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc(Nc2cc(OC)c(-n3cnc(C)n3)cc2)nc2c1CCC2c1ccc(F)cc1 INCHI=InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30) INCHIAUX=NDVMOVOEROCRIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266095 SCANS=2168 42.033131 171.091949 59.061546 124.563545 67.054802 34.087193 68.049828 58.906857 80.049248 135.984344 92.050468 73.430382 94.065216 578.238159 94.078606 31.505219 106.061928 81.655388 107.061661 158.710892 109.04509 54.867477 119.061073 180.861755 120.04657 62.439877 121.076279 1242.500977 133.03743 76.74279 146.058914 164.275055 146.069733 156.020264 148.047119 43.286747 148.088486 39.028431 159.059204 164.294785 161.071426 70.878632 162.096024 36.152031 176.087097 88.698532 186.073883 55.150604 189.073013 57.33247 202.088455 37.998505 205.109543 45.229359 215.099426 35.983356 217.112976 400.099609 242.109558 116.196251 260.138092 47.02684 309.14975 358.552612 321.137146 87.57515 321.151367 101.781906 334.145752 179.934982 335.152527 253.450974 335.163635 75.464622 336.16394 57.025158 348.134857 114.898346 350.169098 209.105286 350.176971 82.310921 362.162018 95.886871 363.164673 290.511627 364.155579 99.461433 373.13678 76.646034 373.161194 146.400482 374.14209 60.584198 375.173706 79.623779 375.18512 56.860088 378.169556 117.057648 388.154968 301.272308 389.14505 56.722744 390.158508 242.145721 402.188324 63.500088 403.177948 100.832321 403.186493 36.101086 405.182648 592.256897 418.206238 136.442566 419.192932 99.142235 429.182922 46.425373 430.177582 414.48114 431.186401 2448.417236 432.715424 14.615191 446.209778 20338.712891 446.236267 108.632088 446.503387 13.655163 447.600555 12.887943 447.725525 14.499946 448.107758 22.702337 END IONS BEGIN IONS TITLE=CCMSLIB00016266096 PEPMASS=449.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL390261 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccccc3)n2)CC1 INCHI=InChI=1S/C20H24N4O6S/c1-3-30-20(25)15-11-13-23(14-12-15)19-17(24(26)27)9-10-18(21-19)22(2)31(28,29)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3 INCHIAUX=ZXDVXXJLOXLGBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266096 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266096 SCANS=2169 45.034191 73.291016 55.055202 277.98761 57.033669 103.256897 69.070824 31.386385 77.038811 2267.455322 79.029343 123.573792 80.05027 150.302353 81.033775 145.746613 81.04496 253.759232 83.048904 435.66333 83.084305 105.856255 87.043816 242.964325 93.045036 843.602234 93.058289 27.466511 95.060722 832.591614 98.060287 179.022781 105.043503 433.209961 107.059868 261.968292 109.039917 254.120316 109.06282 216.160095 110.072128 831.056885 111.044037 164.588562 119.046753 275.60025 120.055687 770.531982 120.062149 94.978058 122.071289 1352.809326 133.064972 174.018555 134.062363 145.844177 134.070923 640.0401 135.116516 32.564861 136.050735 408.982788 136.082367 108.594681 137.082367 1955.131836 138.064789 208.883652 141.000122 296.238892 145.064209 127.743065 147.066681 755.806458 147.080261 248.70697 148.089066 240.86792 148.099915 124.903214 149.082245 2933.842529 151.098541 284.752533 152.069138 667.033752 159.07872 101.886971 160.073669 331.312531 161.08197 1532.615479 162.089722 3233.996582 162.10527 53.4496 163.041229 10.48943 163.060959 256.278076 164.069153 717.50531 172.087372 300.2677 173.081848 390.970764 173.097427 87.568741 174.10202 238.306549 175.0728 88.171211 176.069366 229.679016 176.082932 105.21579 179.056198 67.932358 186.068054 71.248131 187.096176 226.342834 187.111267 142.283386 188.119263 743.527771 189.078629 226.328201 189.088943 128.66153 190.097656 183.83551 191.095474 78.543739 199.098557 1054.911255 200.083572 302.453583 203.092209 275.573517 204.114014 410.666199 214.096863 87.890228 215.092651 256.386078 216.110321 129.585953 217.10817 1982.33728 223.095718 94.377876 225.078171 81.706116 226.131866 66.903358 227.093445 289.818756 233.103027 419.61026 234.113602 190.646072 234.122162 187.23175 243.086929 141.712799 243.101273 65.622437 245.103531 3272.327637 245.117493 362.405334 246.116791 84.282928 247.131439 94.491371 250.118118 369.634003 257.105194 127.581062 261.09494 117.234642 262.10495 714.861145 262.157074 442.751648 262.162781 171.095947 263.149231 1340.670044 265.129364 78.924721 271.118835 94.772354 273.13446 6491.297363 273.151794 26.758551 274.118286 92.513474 274.131256 373.584778 275.114197 169.879272 277.142853 616.440369 289.076294 1603.440552 289.124329 96.711754 290.131653 54.594902 290.138702 644.224731 291.133942 305.307556 291.14566 2578.239502 305.069366 109.269066 317.070221 141.458817 321.065399 3365.308105 350.174652 357.246582 359.115204 1105.91687 375.113525 347.779663 375.253082 132.195251 403.10733 1247.115356 403.158142 128.351028 415.142975 1999.588989 431.137451 387.141235 449.14978 442.704468 449.292236 65.990204 END IONS BEGIN IONS TITLE=CCMSLIB00016266097 PEPMASS=294.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ha-1004 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NCCNS(=O)(=O)c1c2ccncc2ccc1 INCHI=InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16) INCHIAUX=MZNDNBFMSVMUCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266097 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266097 SCANS=2170 43.026703 369.694336 44.047562 390.517914 51.021446 127.328041 56.035149 88.086021 58.051533 81.956673 60.054287 320.879761 72.055298 762.346191 75.021523 212.153412 77.037865 417.49765 77.045326 55.677254 84.055305 1904.852051 86.071411 346.805389 101.039406 1052.77832 116.049149 581.497009 128.049393 13186.592773 128.061813 38.837166 128.889679 40.501251 129.044037 667.051514 130.04007 38.629662 130.065231 681.290466 144.044891 1035.937988 145.052658 40.297382 146.060425 1455.183472 148.018967 104.895065 150.739014 18.181337 156.055222 3103.989258 168.066269 42.12476 170.071365 694.604309 176.015259 288.144562 178.033707 657.803162 183.08226 31.87524 192.011307 2921.841309 194.02803 290.749054 197.091232 92.596504 209.037598 1448.031494 213.113708 2299.278076 234.033249 466.972198 235.053726 2647.874268 252.079727 1370.351929 277.075714 3156.740479 294.099182 772.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016266098 PEPMASS=371.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RPH-2823 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC(O)COc1ccc(-c2nc3c(N)nc(N)nc3nc2N)cc1 INCHI=InChI=1S/C17H22N8O2/c1-25(2)7-10(26)8-27-11-5-3-9(4-6-11)12-14(18)22-16-13(21-12)15(19)23-17(20)24-16/h3-6,10,26H,7-8H2,1-2H3,(H6,18,19,20,22,23,24) INCHIAUX=DREYSFUKNSYCCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266098 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266098 SCANS=2171 42.031216 76.296844 58.064011 1216.415527 87.06675 56.173538 102.091637 2893.522949 102.10173 59.419014 120.044548 110.031822 160.057648 30.632563 253.082809 17.301155 269.100494 96.14682 270.110016 1909.137451 271.101715 35.36953 271.109436 105.949303 282.109467 18.375879 312.121643 19.293446 371.193207 709.718018 372.223633 48.458828 END IONS BEGIN IONS TITLE=CCMSLIB00016266099 PEPMASS=449.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gepotidacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1ccc2c3n1CC(CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2 INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2 INCHIAUX=PZFAZQUREQIODZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266099 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266099 SCANS=2172 55.052963 459.447388 65.037613 1604.130615 68.049385 622.615356 70.064766 318.904266 77.037628 786.508301 79.0541 507.966888 80.048271 538.867798 81.069397 213.804199 84.080696 327.790283 91.053932 357.712769 92.049164 1321.487305 93.069489 1160.673706 94.064774 164.369888 95.085297 285.300293 96.080391 410.454712 98.096413 658.937378 103.054047 163.920807 105.06955 321.499573 107.071312 234.516983 118.037712 167.03743 118.066063 244.842468 120.044838 2151.01001 120.081123 976.790283 120.089188 83.075706 121.06427 94.976486 122.096695 3275.260254 146.03392 432.171448 148.042831 32.996521 148.075821 38813.082031 148.092361 167.547455 148.871994 15.897301 149.087067 284.403839 172.050232 245.36377 174.066055 432.210663 176.044067 166.554413 177.100983 540.160156 202.061508 6230.356445 202.078552 57.30114 231.087524 307.191559 242.092224 90.845955 257.106354 70.26371 283.121674 232.671021 285.133514 3279.202393 337.129547 79.154045 349.132202 191.051346 432.202972 148.550934 449.229858 3742.780762 END IONS BEGIN IONS TITLE=CCMSLIB00016266100 PEPMASS=336.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfachrysoidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cc(C(=O)O)c(N=Nc2ccc(S(N)(=O)=O)cc2)c(N)c1 INCHI=InChI=1S/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,14-15H2,(H,19,20)(H2,16,21,22) INCHIAUX=ZELCNSAUMHNSSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266100 SCANS=2173 75.023033 376.948425 80.048805 122.646973 106.054955 117.704681 108.043961 132.629318 120.05574 368.369293 131.02652 138.589264 136.061417 208.894089 143.058701 115.101151 145.063263 38.75288 154.065613 238.378815 165.043686 112.467079 169.91069 10.39647 172.072052 106.823486 181.07486 315.656494 182.085175 424.794861 183.069351 75.66938 192.068939 82.356407 209.073441 270.613281 209.082458 544.649475 238.083908 1152.421021 307.105804 166.304825 318.065338 7607.825195 318.086273 104.934151 335.134216 138.938904 335.147308 73.767151 END IONS BEGIN IONS TITLE=CCMSLIB00016266101 PEPMASS=303.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cambendazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)Nc1cc2c(cc1)nc(-c1cscn1)[nH]2 INCHI=InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18) INCHIAUX=QZWHWHNCPFEXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266101 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266101 SCANS=2174 43.83773 45.627758 53.037361 212.174866 63.021854 56.489834 80.049088 4040.268066 80.055634 60.184456 80.618462 21.620752 84.996666 67.63176 90.033325 305.421387 105.044907 447.122498 106.028259 207.647018 107.060432 3803.663574 107.071274 81.033798 110.999741 88.735291 119.05999 72.617523 133.03978 399.079803 133.063538 627.77655 144.056717 140.254929 146.005157 48.141678 146.071579 2884.119385 146.082275 102.443459 157.0625 325.725159 157.065475 78.243988 157.070847 85.408852 163.03334 61.795509 166.044678 46.716534 172.050156 1033.264893 172.07486 194.324936 174.024384 170.822708 184.049438 126.747078 184.075943 623.060303 189.03511 29.998499 190.043289 4376.594727 191.039383 42.744495 199.061951 101.723625 200.028366 365.994019 210.053864 32.266834 215.037537 154.48317 216.022217 742.497131 216.046783 269.978027 217.054337 37952.902344 217.071671 123.134445 217.180771 17.68804 217.48111 27.302208 217.490204 22.028164 218.020203 28.997114 218.190277 18.819654 218.198425 36.99358 218.251236 28.070652 218.824722 25.836359 219.050095 287.167542 219.941345 17.559069 242.900848 13.346663 243.0336 9238.575195 243.049896 182.56424 244.148483 21.76231 245.029205 92.237328 261.043793 16023.143555 261.061005 75.365173 262.562714 35.393822 303.093964 538.908569 END IONS BEGIN IONS TITLE=CCMSLIB00016266102 PEPMASS=467.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=staurosporine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33) INCHIAUX=HKSZLNNOFSGOKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266102 SCANS=2175 43.015762 249.65834 44.047489 88.857727 56.048767 252.825211 58.027641 400.380981 58.06311 268.785919 71.048309 59.891026 72.044472 328.352356 73.051682 5559.489258 73.062775 106.823196 73.718353 41.497284 87.067474 562.735596 88.028168 15.838599 88.059296 101.697586 88.075256 34458.074219 88.086044 362.557373 88.091858 13.712369 88.347916 49.948566 88.603989 14.094873 88.791359 25.775864 88.92524 30.608206 89.072006 144.595551 89.585548 15.059932 115.063042 264.710815 130.086639 4186.380371 295.123047 4212.50293 295.143219 23.955008 296.137573 27.327463 297.236511 25.525717 309.099243 83.957481 338.110046 24.51475 338.128784 11759.200195 338.15152 59.247307 339.119232 143.964355 339.150787 99.419762 339.161591 29.726042 348.115173 27.941862 368.136536 52.402557 380.158264 36.83638 382.153717 144.375412 END IONS BEGIN IONS TITLE=CCMSLIB00016266103 PEPMASS=369.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-690514 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1 INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23) INCHIAUX=CSGQVNMSRKWUSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266103 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266103 SCANS=2176 71.048309 167.725357 78.03373 191.082977 93.05687 168.771881 117.098007 72.90921 118.040787 93.505043 119.049706 105.020172 131.059235 162.082977 148.075302 122.678818 156.068466 267.931671 157.063583 78.652458 161.071899 513.954224 168.068405 1362.397339 168.078461 130.571747 179.061707 200.12561 183.079163 982.554321 185.07106 89.755615 194.062698 37.260658 196.063065 1347.371826 209.082977 1648.575317 210.078354 223.226486 210.089661 2002.925903 211.074692 1549.493164 221.082153 880.378723 223.097351 91.331268 226.097214 427.174438 238.084579 4517.649902 252.852249 108.093071 253.089844 96.151314 253.108627 65131.4375 253.127136 675.102173 253.571274 98.986008 254.087494 58.913113 256.622345 25.70908 END IONS BEGIN IONS TITLE=CCMSLIB00016266104 PEPMASS=345.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TOLAMOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1 INCHI=InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23) INCHIAUX=SKQDKFOTIPJUSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266104 SCANS=2177 28.595062 23.530588 39.020462 144.770035 41.023579 216.020844 41.034794 115.243973 42.031467 694.867798 43.015266 105.556839 44.047134 320.038544 54.032764 97.725792 55.053005 258.5354 56.048176 8225.249023 56.05677 20.400135 57.031349 61.831123 58.063766 446.911407 60.043221 84.262886 65.037537 663.069153 68.048752 811.411682 70.064232 508.592529 71.048958 99.204399 77.038132 1806.63562 79.053925 245.458694 81.070221 339.521057 82.064339 1832.958374 84.079597 396.055481 91.053841 10007.962891 91.063759 105.489655 93.033585 532.3703 93.055336 143.329391 93.069427 1873.408325 95.04882 2305.793457 100.075615 3768.809814 103.017799 1087.944458 103.054337 507.280792 105.069069 634.954956 106.065475 115.243973 107.048676 511.429749 108.043152 102.613464 108.057076 1091.267212 115.053764 152.262589 117.070564 830.758484 118.066139 107.850922 119.049911 650.466858 119.085632 2702.61377 120.043983 343.180389 121.028603 6771.86377 121.064659 2325.583008 128.062683 122.021584 132.055969 203.268494 135.066788 155.256226 135.081833 48.107433 136.075439 441.973907 137.097229 41.77927 138.055298 5211.669434 146.058838 67.346306 146.071152 58.211533 146.930405 15.289753 147.04509 565.073608 147.080688 2448.840332 150.054138 238.447739 150.091537 938.204773 164.070114 660.948425 176.07106 768.387024 176.107971 75.719971 193.097702 4009.137939 202.08522 81.624672 207.11261 238.563644 208.133057 3454.837891 210.925354 16.42783 219.112778 2481.191162 237.123718 1206.196777 345.181763 743.988647 END IONS BEGIN IONS TITLE=CCMSLIB00016266105 PEPMASS=417.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BVT-74316 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1 INCHI=InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3 INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266105 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266105 SCANS=2178 42.031406 607.355835 53.03746 74.896301 55.052868 3633.276367 55.061054 94.775497 56.048157 4690.013184 57.068859 174.970001 65.038109 23.159405 67.053879 632.80481 69.056145 106.91758 77.03849 281.196899 82.065369 313.595886 84.080383 9885.616211 84.090538 116.141098 91.053528 70.593987 93.058113 388.583466 94.065178 2734.754395 119.071777 121.377617 122.060173 40841.625 122.07338 469.238251 122.381638 53.754631 122.388763 21.265579 122.744888 39.988052 122.843765 24.614597 122.874016 31.440054 133.030396 95.760796 136.077057 130.683243 137.061966 43.664265 137.083725 41589.722656 137.097015 214.278839 137.366669 36.483997 137.777664 18.130033 138.054169 58.429832 138.29599 26.966888 138.312485 23.649332 148.037842 43.724964 205.989288 29.260492 216.100784 37.244717 217.109314 340.955872 262.050476 58.14967 270.107635 51.626091 270.115417 82.388306 END IONS BEGIN IONS TITLE=CCMSLIB00016266106 PEPMASS=445.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HALOMETASONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3 INCHIAUX=GGXMRPUKBWXVHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266106 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266106 SCANS=2179 43.015007 152.571442 67.053848 188.236801 69.03157 46.914284 71.047798 110.504028 73.04567 69.947403 75.024666 47.2449 77.038376 96.69252 79.055153 117.915421 83.049416 41.328819 85.06427 97.733276 91.05352 573.920715 93.069618 245.967117 95.049042 116.620506 95.084572 99.868927 97.043091 66.581009 103.056961 48.988148 105.068695 226.072433 107.047707 51.22382 107.08638 268.742279 109.064835 124.475334 109.100899 68.995567 111.061516 62.60339 111.081116 109.798851 116.06179 98.818527 117.069824 113.688431 119.085724 211.82872 120.056091 37.593628 121.065056 172.527252 121.102242 55.43325 123.058548 44.380714 123.080658 42.313026 126.063034 57.509422 127.031242 110.569504 129.069092 64.529526 133.065735 79.879723 133.104004 146.747955 134.070694 98.529854 135.059402 78.055191 137.062286 54.851284 139.055557 148.99556 139.091568 131.440292 141.07103 80.814056 143.087158 35.632092 145.068054 67.74057 145.100952 59.160702 146.072266 82.565514 147.119034 56.962055 149.076385 78.785271 151.088654 55.183716 153.048386 30.893595 153.071121 52.819103 155.026062 2406.353027 155.039261 100.39151 157.0224 302.85611 157.062256 60.211334 159.078629 59.331764 160.070862 30.300716 161.095993 267.620972 163.092056 194.670883 165.105438 59.977516 167.025665 84.702362 169.041534 454.193817 172.087082 67.672188 177.070541 38.028652 179.02562 169.227448 179.087372 47.28894 179.107407 42.338024 181.042389 120.392479 181.085968 28.85232 182.115341 39.423374 183.037155 43.378345 185.097504 48.31765 187.115021 46.387527 189.108704 38.092983 193.04184 82.836357 195.03624 40.388691 205.04274 96.172432 207.056763 66.641975 210.101456 46.093414 211.091888 31.200575 217.040848 73.154747 219.056473 36.954723 221.039673 43.628155 221.09584 56.32774 223.112839 46.984539 236.117035 137.204941 239.108276 46.6605 244.061768 36.517422 248.118713 49.342735 251.106293 41.076679 260.123138 33.280083 269.072327 162.831314 271.089081 125.684937 272.119293 56.425808 273.103088 52.220047 275.107544 36.425312 275.137207 33.37529 275.143097 172.596191 285.105927 42.046124 287.085754 317.428833 293.071594 33.692848 294.080566 45.53611 296.096985 56.048199 304.144623 52.221111 307.084717 43.760376 307.091827 108.451675 309.102203 55.384533 309.108765 89.87191 311.118408 357.611481 311.134583 55.830093 313.132446 35.03344 315.09491 32.764469 321.102417 50.911537 323.116028 36.069965 323.119965 68.71624 329.130951 52.619953 336.089325 51.678768 347.118744 45.100071 352.118042 33.620434 END IONS BEGIN IONS TITLE=CCMSLIB00016266107 PEPMASS=604.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG 487 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1 INCHI=InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3 INCHIAUX=WQTKNBPCJKRYPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266107 SCANS=2181 38.960209 25.786598 65.008232 23.557304 65.038422 188.95932 79.041199 245.15097 84.462448 30.283962 92.049477 4284.993652 92.056084 74.09964 92.06192 51.008793 93.044701 137.141037 93.056129 577.997009 94.065063 1983.372925 106.053185 405.846588 107.060158 1134.163696 108.043427 219.719284 108.080811 45.694683 110.060432 86.938515 118.06488 340.910217 120.068642 468.60791 121.0401 834.579529 131.06015 109.902725 133.07486 96.273178 134.047318 291.524109 135.079971 73.63781 135.091797 12243.725586 135.101608 75.986458 135.75563 10.343558 136.076218 234.82132 145.063232 159.814072 145.075363 51.500683 145.078918 54.726257 147.054718 95.609627 158.069717 76.645737 161.069565 93.125755 163.095505 53.408596 175.036377 651.494873 176.082962 38.713642 176.10704 51.98769 224.081726 188.485962 240.074524 180.49118 265.108551 185.921173 268.062164 32.87085 268.079895 26.059187 268.090607 43.788166 268.108429 28253.533203 268.128265 250.623901 268.583008 17.159517 268.593292 10.409879 268.80954 23.863047 269.162445 29.824373 269.298309 12.206971 269.433411 35.77784 269.632782 23.346645 269.8284 17.818392 270.127014 31.499054 270.565277 17.583145 282.122284 193.996063 282.159485 122.417076 292.106415 86.928696 293.114532 334.214325 296.139801 1118.38855 309.086823 336.897278 309.131409 181.114227 337.13324 275.074829 347.099335 56.173462 359.144135 75.037521 359.152557 154.944443 402.191711 3635.159424 402.218719 29.160086 443.142975 22.917011 494.155884 98.124657 495.161194 166.982559 586.206787 510.162415 587.181213 23.965132 604.21344 1496.219604 604.236633 18.546227 604.247375 46.522755 END IONS BEGIN IONS TITLE=CCMSLIB00016266108 PEPMASS=412.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AGANEPAG [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(O)c1ccc(N2C(=O)CCC2CCCc2ccc(C(=O)O)s2)cc1 INCHI=InChI=1S/C24H31NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h9-12,14-15,18,21,26H,2-8,13,16H2,1H3,(H,28,29) INCHIAUX=WXWCSPFQIXPFLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266108 SCANS=2182 43.014721 19.772848 44.978817 55.923843 53.037666 35.140461 55.015717 43.501194 55.052898 76.51487 65.037651 56.929626 67.054222 48.864708 67.06002 38.255291 70.994987 24.260792 77.038063 232.851562 79.054634 135.238815 81.068413 209.114227 83.048775 40.922546 85.012306 80.434319 91.054359 349.94574 93.070221 61.704994 95.049919 85.034157 96.002167 40.027931 97.010521 1046.43457 103.054504 28.898083 105.069946 53.211166 106.06514 1125.991943 109.065063 22.794357 111.026199 246.436981 113.005051 189.307449 115.053421 83.904846 116.061241 125.243263 117.058243 41.128601 117.075081 45.669361 118.065369 797.666443 119.085327 46.716732 123.026291 119.296509 123.034241 24.392944 125.00592 389.860809 129.071686 117.261429 130.066528 68.175301 131.085861 146.418457 131.093231 12.232749 132.044373 158.675888 132.080597 307.336914 132.093933 41.018795 134.017731 43.42271 137.007538 122.962715 137.042831 23.657421 139.021988 27.768459 141.0 554.655518 141.013733 12.487777 142.077896 17.751753 143.072937 21.625294 144.082016 67.654465 147.026962 142.575256 149.041733 208.036469 151.05751 83.838974 156.082138 31.289755 157.101837 20.12233 158.10025 20.080105 160.074493 23.944109 163.058426 18.027903 164.06427 31.596582 165.072586 102.633102 172.111511 104.730087 173.044159 24.315144 173.083878 14.4735 174.089203 34.604748 174.127716 445.270081 175.057358 198.799042 176.144547 69.625641 177.038177 21.168844 184.076401 45.119034 186.09108 61.217476 191.051758 114.453835 193.067429 25.369596 194.072388 45.372913 200.057007 19.203775 200.108673 47.335274 202.121658 62.459251 208.11235 38.882454 219.048615 73.070358 222.130951 14.92054 223.098297 21.431604 224.107239 19.824297 226.120209 36.948166 228.106064 15.210242 234.128571 33.110138 238.121796 55.71777 238.155319 37.025452 238.16153 30.790363 242.154068 36.169689 244.116425 42.481022 262.124908 31.776529 264.1362 54.736725 266.18808 22.378096 268.168732 26.980209 268.175629 20.84926 274.127991 47.832504 278.149902 23.709745 282.187958 65.866241 286.126648 18.536304 296.113892 83.148438 298.125549 213.32402 304.209473 36.990067 308.200134 105.195686 310.126984 15.522161 315.127533 40.269165 324.141907 176.048965 332.200867 64.339104 334.127319 20.551085 338.195709 59.059147 340.173828 21.289902 342.110291 54.268799 342.11673 901.556152 342.123962 40.829002 348.172852 24.959545 352.131714 92.526443 352.140717 199.785965 366.189636 779.753906 366.202789 21.234467 368.210876 27.207987 376.175659 38.102737 377.177307 53.413597 394.184265 905.751892 395.204224 33.729332 END IONS BEGIN IONS TITLE=CCMSLIB00016266109 PEPMASS=452.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AGANEPAG [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(O)c1ccc(N2C(=O)CCC2CCCc2ccc(C(=O)O)s2)cc1 INCHI=InChI=1S/C24H31NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h9-12,14-15,18,21,26H,2-8,13,16H2,1H3,(H,28,29) INCHIAUX=WXWCSPFQIXPFLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266109 SCANS=2183 434.165192 53.22023 434.175049 188.892273 452.18985 75.856216 END IONS BEGIN IONS TITLE=CCMSLIB00016266110 PEPMASS=345.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CBGP [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1 INCHI=InChI=1S/C23H36O2/c1-5-6-7-8-9-13-20-16-22(24)21(23(25)17-20)15-14-19(4)12-10-11-18(2)3/h11,14,16-17,24-25H,5-10,12-13,15H2,1-4H3 INCHIAUX=DAOBMYOFOPZVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266110 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266110 SCANS=2184 37.03289 11.0 43.052361 134.0 46.72665 11.0 57.06868 101.0 67.053589 104.0 69.069023 212.0 79.055862 97.0 79.600037 11.0 81.069717 272.0 91.055183 123.0 95.048897 475.0 95.05481 11.0 97.065186 95.0 103.292763 11.0 109.063431 195.0 118.411362 11.0 120.278137 11.0 121.881927 11.0 123.04377 1098.0 124.039742 43.0 137.062286 79.0 221.154495 334.0 221.754242 11.0 263.684113 11.0 340.033966 11.0 548.218079 11.0 565.667725 11.0 620.892639 11.0 663.359375 11.0 846.026062 11.0 880.931213 11.0 1278.315796 11.0 1285.579956 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266111 PEPMASS=258.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fenisorex [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1Cc2c(cc(F)cc2)C(c2ccccc2)O1 INCHI=InChI=1S/C16H16FNO/c1-18-15-9-12-7-8-13(17)10-14(12)16(19-15)11-5-3-2-4-6-11/h2-8,10,15-16,18H,9H2,1H3 INCHIAUX=HEXAHJRXDZDVLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266111 SCANS=2185 55.052868 12.598119 65.038559 328.871063 91.054131 4637.187988 109.044907 82.148918 115.052895 162.006546 133.045486 116.755936 135.06015 159.109818 151.054245 109.867264 159.059082 73.107162 163.056717 201.252579 178.07724 153.566864 179.084946 440.204498 183.059998 291.200012 196.068604 141.05394 199.093033 161.946014 202.077713 50.002972 223.094559 59.818947 END IONS BEGIN IONS TITLE=CCMSLIB00016266112 PEPMASS=513.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MX-68 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1 INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29) INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266112 SCANS=2186 121.050682 122.871918 133.050232 377.487244 133.058731 123.508438 135.067566 188.927307 148.061447 227.906097 160.061752 498.832977 175.072342 14057.27832 175.088974 75.153618 176.765854 24.897448 177.101196 67.367378 178.031891 7722.071777 180.027817 225.213333 352.059814 81.239288 352.078918 131.799225 352.097839 21485.505859 352.119904 327.660126 352.134918 46.594112 354.082825 155.864075 END IONS BEGIN IONS TITLE=CCMSLIB00016266113 PEPMASS=327.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ANA773 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21 INCHI=InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15) INCHIAUX=HOOMGTNENMZAFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266113 SCANS=2187 22.103258 65.0 29.092253 139.0 32.01445 121.0 33.856628 65.0 36.740311 74.0 39.024296 125.0 39.031166 53.0 41.038395 65.0 41.509605 21.0 43.012478 11.0 43.018204 2290.0 43.024509 152.0 43.028957 226.0 43.054718 109.0 43.072239 28.0 43.983047 148.0 53.03899 300.0 55.019138 152.0 55.028614 401.0 55.032108 116.0 61.027809 93.0 68.024719 90.0 69.033508 6169.385254 69.046692 63.0 69.181175 38.0 69.599838 26.0 70.110474 64.0 71.011551 71.0 71.04892 457.0 71.834496 22.0 71.989426 277.0 73.040207 92.0 79.649055 40.0 81.033386 413.0 83.04834 177.0 90.129463 79.0 92.401093 11.0 94.099747 11.0 96.984291 76.0 97.051262 2302.829346 97.470573 38.0 99.000984 3352.0 99.043755 1961.373657 101.060112 231.0 105.870079 56.0 108.043373 122.0 113.364059 20.0 114.011963 592.0 114.018852 101.0 120.427307 11.0 140.981567 133.0 141.022995 11058.982422 141.032471 180.0 141.052444 109.0 141.084152 12.0 141.661179 26.0 141.911789 20.0 142.02034 323.619415 142.333069 26.0 142.374298 26.0 159.008392 12.0 159.064697 2053.228027 160.803772 15.0 168.991425 80.0 169.018036 18865.585938 169.030228 51.0 169.040436 84.0 169.130295 11.0 169.275345 67.0 169.884827 25.0 170.014267 739.61084 170.136719 12.0 170.677979 11.0 171.769257 67.0 172.276001 34.0 172.537903 31.0 172.731888 13.0 547.461487 11.0 629.557922 11.0 811.486816 11.0 933.305481 11.0 1178.688354 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266114 PEPMASS=401.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL292624 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1 INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2 INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266114 SCANS=2188 42.034405 70.382233 44.050098 101.82663 55.017883 643.47876 55.054703 311.80484 56.050354 302.113617 57.033672 64.232269 67.042114 111.603516 67.054276 201.270996 69.056389 62.64534 70.029015 2161.759277 70.06485 67.997505 71.059776 62.543129 72.045723 98.685722 75.023376 73.911087 80.049828 185.508377 82.06543 905.322144 85.040718 66.260612 87.053925 133.901962 95.028915 563.557678 96.080078 289.029327 97.039314 87.313065 97.075569 80.047745 98.096039 270.535522 99.055275 1492.770752 106.065338 100.610878 109.0448 1341.400879 109.089386 145.02095 110.060936 81.567261 110.095764 89.096512 111.104691 94.293655 113.039955 156.438705 113.070488 144.599289 115.053307 69.268242 121.045311 246.374207 123.009315 74.650749 123.02417 11354.978516 123.033257 227.325912 123.060265 218.159256 125.071144 4981.855957 125.080956 142.260269 125.086609 69.608482 133.044312 109.111099 135.061096 778.366638 135.091843 67.456421 146.053436 237.539017 149.039337 94.322464 149.071365 1866.564941 153.069351 254.944611 159.061859 65.614792 161.075592 423.915863 163.055817 307.413971 163.091537 344.18573 173.075882 298.974152 177.071381 389.104919 189.093445 77.494843 190.098755 28.453951 191.086212 1735.355591 194.092255 11385.608398 194.105179 118.140938 206.095963 184.933716 234.128937 5727.888184 234.139664 66.748001 259.124573 1698.994019 275.118927 75.709595 277.088593 56.071686 277.134491 33271.871094 277.153076 230.361679 277.894592 14.501963 278.11969 98.334549 278.255829 24.30024 278.37149 16.875624 279.152557 57.938702 401.197723 1157.214478 END IONS BEGIN IONS TITLE=CCMSLIB00016266116 PEPMASS=427.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lenvatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)NC4CC4)cc3)c2cc1C(N)=O INCHI=InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28) INCHIAUX=WOSKHXYHFSIKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266116 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266116 SCANS=2190 90.032562 82.513649 123.996521 82.937195 143.061005 43.381592 159.069275 163.099152 170.048508 377.653503 187.051132 293.869141 202.049423 132.669144 202.072342 988.542786 285.042358 87.354675 310.014374 74.322403 312.028809 988.098145 327.05368 124.141304 338.03302 600.083191 340.029999 105.780258 344.080688 2574.664795 346.089111 63.917957 353.035339 83.314362 369.966949 20.875751 369.982208 44.506374 370.059448 56854.371094 370.08252 663.885742 370.616638 32.273495 371.32605 31.579771 371.367279 20.484304 371.385376 40.294056 371.730011 27.669149 372.202301 12.445694 391.141235 40.181446 427.117249 4174.912598 428.152313 38.285328 END IONS BEGIN IONS TITLE=CCMSLIB00016266117 PEPMASS=423.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUDROCORTISONE ACETATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3 INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266117 SCANS=2191 43.018246 93.403244 67.053719 93.185173 83.049774 69.247261 93.069435 121.422775 109.066437 81.486725 121.063889 170.217102 135.081985 76.011002 143.085434 52.821297 159.080444 111.277504 189.0905 98.233177 239.143173 78.588249 249.127838 47.666862 325.18103 109.347702 423.219849 188.350174 END IONS BEGIN IONS TITLE=CCMSLIB00016266118 PEPMASS=550.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XL-784 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1 INCHI=InChI=1S/C21H22ClF2N3O8S/c1-33-8-9-34-21(29)26-6-7-27(18(12-26)20(28)25-30)36(31,32)15-10-16(23)19(17(24)11-15)35-14-4-2-13(22)3-5-14/h2-5,10-11,18,30H,6-9,12H2,1H3,(H,25,28) INCHIAUX=PRIJGYZAOBNIPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266118 SCANS=2192 42.034191 116.994667 55.042191 165.564636 59.005165 41.294945 59.049236 4649.731934 59.057285 78.187286 59.060806 15.571333 59.099804 20.371414 69.044083 54.636147 69.99234 160.213211 71.061378 139.613754 73.040268 136.248138 73.051003 89.779716 81.044754 1804.552979 82.064339 110.459221 83.060364 7733.081543 83.070892 101.595932 83.081047 29.530508 84.030075 63.371643 84.057869 68.853622 84.076324 76.761505 88.038857 206.542374 97.076363 148.960114 99.054932 54.046677 100.040604 53.095032 101.047005 155.688232 109.076149 116.464897 111.055206 625.15271 113.047699 172.250381 114.018822 381.823669 126.06591 1515.146484 127.049538 121.441414 127.059853 40.839924 141.101044 76.127922 142.06044 293.005676 143.068985 15176.217773 143.080566 159.241699 144.020569 14.982923 144.346832 19.399218 154.073593 1146.896973 155.071716 67.03875 161.053223 24.434704 185.091827 188.073029 186.099564 1337.08374 204.037979 112.955528 211.006317 27.314932 215.073929 16.775291 239.006546 1019.880066 239.019745 46.355968 286.975433 195.388138 288.973053 46.876301 302.967133 579.557861 304.965576 265.739044 304.981659 41.750835 321.068634 34.490555 375.035919 27.466007 385.021973 3357.659424 385.061951 50.602547 386.0159 94.611198 387.019531 1365.259033 387.053619 71.937759 388.043732 35.906483 389.009064 29.002625 429.029175 24.911102 429.041351 30.829901 430.041016 68.930496 431.026978 87.444504 457.044373 1990.876953 457.064392 47.754578 458.028564 30.178663 459.036194 165.239456 459.041473 651.715149 518.058289 1862.027832 518.077576 102.900696 520.05835 731.994141 522.362732 12.314299 END IONS BEGIN IONS TITLE=CCMSLIB00016266119 PEPMASS=483.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=152503-91-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCN(Cc1cc2c(cc1)[nH]c(C)nc2=O)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1 INCHI=InChI=1S/C27H22N4O3S/c1-3-15-30(18-20-8-13-25-24(17-20)27(32)29-19(2)28-25)22-9-11-23(12-10-22)35(33,34)31-16-14-21-6-4-5-7-26(21)31/h1,4-14,16-17H,15,18H2,2H3,(H,28,29,32) INCHIAUX=RZPDNDSSUGJDEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266119 SCANS=2193 78.033821 140.935867 92.048889 97.463554 102.048386 241.588913 103.053284 280.274048 104.049538 1161.087402 115.055946 101.825073 117.055855 354.740509 129.05867 154.953354 130.06575 1730.447021 131.059784 112.594749 132.022583 36.723034 132.032547 123.422737 132.044235 41625.183594 132.057831 291.889191 132.566254 32.291542 132.691132 30.218657 132.873032 10.507289 133.002487 10.507289 134.059677 82.810493 144.08165 204.434402 146.059982 654.313232 150.054703 343.865875 151.059647 92.189507 152.060272 80.058311 160.063889 315.230316 168.080048 108.478134 169.076859 166.297363 173.045914 151.361511 173.070694 71252.960938 173.086929 358.024231 173.461334 15.419826 173.817383 60.332363 173.985031 18.868805 174.031311 75.215744 174.091415 147.437317 174.511658 43.883381 174.8479 38.102039 175.011978 17.434402 175.086319 316.021912 185.068542 61.390671 192.089676 74.233238 193.086853 65.481049 194.028214 198.279892 194.083984 112.597664 194.097443 193.932953 199.084122 89.638481 204.080154 74.854225 206.094299 79.795921 211.085373 189.271149 212.095871 280.97168 217.088974 663.711121 218.061081 48.291542 218.096359 3733.570557 219.089798 159.429947 221.071838 247.174942 222.078262 240.405243 223.084259 281.140381 230.095749 111.591843 232.112473 229.358612 233.10614 291.778442 234.098007 112.562683 234.110718 143.381912 235.0867 88.189507 235.108414 48.810497 237.102676 530.072876 242.09642 53.88047 243.091156 737.838928 243.102554 135.201889 247.088226 294.020386 248.084061 174.064331 249.100479 88.612244 257.110962 326.846588 258.110901 126.708458 259.12326 945.463379 259.131287 190.014679 260.081635 295.414459 261.1026 564.293884 262.096558 861.346924 263.105469 11438.459961 274.099457 75.274055 275.117523 152.34111 276.111328 1436.411133 280.107117 486.880493 284.116608 433.957092 286.093201 292.941681 287.105865 760.670654 300.11377 586.106445 302.128754 17227.1875 318.125275 1376.658081 366.089813 1683.813965 368.085297 82.708458 END IONS BEGIN IONS TITLE=CCMSLIB00016266120 PEPMASS=394.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adaphostin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2c(O)ccc(O)c2)cc1 INCHI=InChI=1S/C24H27NO4/c26-21-5-6-22(27)19(10-21)14-25-20-3-1-18(2-4-20)23(28)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17,25-27H,7-9,11-14H2 INCHIAUX=YJZSUCFGHXQWDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266120 SCANS=2194 51.029922 104.506676 67.054565 5167.985352 77.039307 466.634308 79.054375 1614.940308 81.069572 330.85907 93.069893 2002.605835 94.063828 82.805702 95.049355 2599.817871 107.085312 1283.506714 120.044113 2802.066895 123.044052 20673.517578 135.116989 25629.578125 138.054626 2175.788818 272.165314 2906.283447 END IONS BEGIN IONS TITLE=CCMSLIB00016266121 PEPMASS=365.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL93039 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C INCHI=InChI=1S/C22H24N2O3/c1-3-7-19(26)17-14-23-22-16(9-6-11-20(22)27-13-12-25)21(17)24-18-10-5-4-8-15(18)2/h4-6,8-11,14,25H,3,7,12-13H2,1-2H3,(H,23,24) INCHIAUX=BMCBJKLELCZGBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266121 SCANS=2195 45.033482 36.205009 144.042938 36.429306 249.102371 234.210617 287.121246 125.032471 299.117828 50.014709 303.149872 59.106346 305.127655 821.952393 320.15451 303.380585 321.159576 988.315186 347.177307 44.607571 365.185608 2279.658447 END IONS BEGIN IONS TITLE=CCMSLIB00016266122 PEPMASS=451.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15076586 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c(F)cc1 INCHI=InChI=1S/C18H15F5N2O4S/c19-11-2-1-9(18(27)24-10-6-12(20)17(23)13(21)7-10)5-16(11)30(28,29)25-4-3-15(26)14(22)8-25/h1-2,5-7,14-15,26H,3-4,8H2,(H,24,27) INCHIAUX=LHEGGKPNLCWCBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266122 SCANS=2196 43.019646 47.323547 53.039021 112.566185 55.055149 49.338921 73.044823 272.782257 80.049065 128.007584 82.065079 88.044441 95.029854 50.431602 98.05896 49.293774 100.05555 27.303959 122.01535 506.116364 122.023369 33.006603 151.03009 33.64212 175.11171 37.049858 186.986115 42.565529 205.082779 13.35742 224.033035 113.390137 268.036774 564.520386 268.045502 56.480606 273.177368 35.857838 284.038025 48.383038 284.043732 37.244209 304.048645 37.892902 349.028473 28.497433 361.026093 108.075768 387.042358 16.956802 413.059235 45.086254 449.248718 20.99342 END IONS BEGIN IONS TITLE=CCMSLIB00016266123 PEPMASS=421.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [CCS=199.899]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1 INCHI=InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3 INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266123 SCANS=2197 67.055191 93.860329 73.034966 29.347734 85.009972 466.888916 91.054321 342.121033 107.084229 98.288261 109.100685 51.476357 115.053329 264.9841 117.070648 181.867889 128.061096 161.03624 136.050171 297.482574 137.061493 141.431824 139.040115 267.28125 145.065048 2040.181396 148.052536 476.042297 154.062119 1075.751221 155.05098 80.128654 166.062347 496.639313 173.058685 862.450745 181.085922 3786.688477 188.083466 5889.456543 188.105179 69.924004 204.077652 2169.04248 219.101791 3958.06665 249.148376 81.035385 309.110352 79.112404 325.14328 72.735435 END IONS BEGIN IONS TITLE=CCMSLIB00016266124 PEPMASS=439.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL58266 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F INCHI=InChI=1S/C19H14ClF3N4O3/c20-15-16-8(1-12(23)17(15)26-4-7(24)5-26)18(28)9(19(29)30)6-27(16)14-3-13(25)10(21)2-11(14)22/h1-3,6-7H,4-5,24-25H2,(H,29,30) INCHIAUX=ATHBCDQPZRXUNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266124 SCANS=2198 128.030655 173.816559 129.038315 1561.02124 129.056885 130.736633 287.043793 76.852791 288.050232 259.202728 288.077179 72.580215 294.048584 398.293213 298.034576 105.129387 301.059479 101.84359 306.05896 102.374931 314.052673 308.323578 316.070099 49.013226 322.078033 206.887863 323.018066 323.331726 324.035706 74.696381 330.022919 69.192062 342.080627 111.442207 350.031128 2168.956299 352.024872 464.727997 352.046204 1055.784058 367.060913 79.468658 378.026093 570.902893 378.06192 719.942871 394.039215 125.353073 END IONS BEGIN IONS TITLE=CCMSLIB00016266125 PEPMASS=397.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etonitazene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(Cc2nc3c(ccc([N+](=O)[O-])c3)n2CCN(CC)CC)cc1 INCHI=InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3 INCHIAUX=PXDBZSCGSQSKST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266125 SCANS=2199 42.034275 235.774551 44.04948 5463.169922 44.05452 140.228134 44.533867 11.614781 56.050011 64.734154 70.065018 454.167664 72.080772 13161.874023 72.089378 111.511108 74.096008 111.099174 77.037041 458.864563 79.054993 139.488022 85.088669 100.663826 86.096436 863.45874 91.055077 101.3862 98.095299 74.389023 100.09185 56.718689 100.111908 30195.25 100.124237 58.346302 107.024338 24.548582 107.048767 14779.639648 107.059845 60.244968 107.064728 11.34198 118.052963 93.475723 121.063911 100.153488 130.052551 133.018555 133.065796 65.449944 135.080902 3325.481201 156.068359 310.805908 193.076126 48.754227 202.062759 24.507103 229.156479 72.903275 249.100891 165.929062 250.110092 500.243317 275.145782 93.359619 275.155304 90.72905 278.142029 1478.047363 294.137451 12.893979 296.100128 195.480011 312.130981 65.288017 324.135284 811.941467 397.221954 1521.419434 END IONS BEGIN IONS TITLE=CCMSLIB00016266126 PEPMASS=316.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1 INCHI=InChI=1S/C19H17N5/c1-12-4-2-3-5-15(12)17-11-22-18(20)19(24-17)23-14-6-7-16-13(10-14)8-9-21-16/h2-11,21H,1H3,(H2,20,22)(H,23,24) INCHIAUX=HGTQWWLZJRVGBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266126 SCANS=2200 105.06871 83.746269 115.054611 470.587128 116.048607 144.882339 118.064934 148.918213 128.049789 382.250641 130.064682 392.553284 131.058487 152.090271 132.067352 573.246948 132.080551 145.576874 155.059891 248.436172 157.075119 296.348846 168.057693 71.975349 172.083496 104.39621 172.089127 139.093796 182.071747 255.188782 184.075562 59.639351 199.09787 347.615051 272.118347 174.8741 299.12796 140.226624 316.14386 62.659019 316.155731 1187.865112 END IONS BEGIN IONS TITLE=CCMSLIB00016266127 PEPMASS=530.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nilotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266127 SCANS=2201 246.08783 73.489159 260.106659 238.761978 261.110565 476.549164 289.108887 5225.180664 530.190796 1392.112305 END IONS BEGIN IONS TITLE=CCMSLIB00016266128 PEPMASS=448.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163082 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(o1)c(-c1cc(F)ccc1)cc(C#N)c2 INCHI=InChI=1S/C27H18FN5O/c1-33-16-32-15-24(33)27(31,21-7-5-17(13-29)6-8-21)25-12-20-9-18(14-30)10-23(26(20)34-25)19-3-2-4-22(28)11-19/h2-12,15-16H,31H2,1H3 INCHIAUX=BCNAPHWOUDETDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266128 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266128 SCANS=2202 42.033688 745.146912 42.042175 25.144361 56.049194 961.855469 71.663116 45.195057 82.988602 14.24646 83.050789 77.478951 83.060135 48510.539062 83.071091 457.23645 83.073601 11.834265 83.12471 17.578402 83.324814 40.723007 83.560493 21.542639 83.668701 30.977755 83.890083 18.617022 84.003769 20.020035 84.051239 34.922295 84.057472 268.970032 84.237724 13.321831 85.694939 19.178652 104.050201 88.272209 128.958282 32.634537 129.044861 1032.595825 155.06073 58.614132 238.065643 92.36557 366.103638 1977.493774 366.124084 52.04784 418.117859 44.331688 432.140625 153.43782 433.140289 56.215725 448.151825 38.790447 448.156891 543.14856 END IONS BEGIN IONS TITLE=CCMSLIB00016266129 PEPMASS=339.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Erlosiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CC(CO)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 INCHI=InChI=1S/C20H22N2O3/c1-14-5-3-4-6-19(14)15-7-9-16(10-8-15)20(24)22-12-17(21-25-2)11-18(22)13-23/h3-10,18,23H,11-13H2,1-2H3 INCHIAUX=OLUJSZLBWZWGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266129 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266129 SCANS=2203 58.0289 57.211681 84.044266 470.771881 95.060242 38.390575 128.061249 148.742294 141.069824 43.443687 151.05307 300.916473 152.061813 4528.851562 152.074554 18.833273 165.069809 1784.000488 167.076584 71.451027 167.084839 1991.941406 179.062469 43.635429 185.095749 48.185741 195.080429 10265.294922 195.096497 74.025513 224.108231 46.363876 END IONS BEGIN IONS TITLE=CCMSLIB00016266130 PEPMASS=363.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=U-96988 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1 INCHI=InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3 INCHIAUX=HALPINAQGOXQAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266130 SCANS=2204 57.033283 118.633034 65.038017 487.654144 69.034897 175.657654 83.048813 1391.75769 91.05381 44477.113281 91.064499 408.661163 91.124031 15.455656 91.573143 25.975559 91.637917 17.259953 92.025444 50.464912 97.028252 331.773743 97.065842 81.917419 105.069336 411.681732 109.028412 1076.910767 109.063118 101.366966 117.069931 274.483063 119.084824 464.633026 121.065208 269.950928 127.040199 294.229218 128.061417 92.006111 129.069305 280.397522 131.08519 564.574707 133.066193 155.875916 133.101288 2267.906982 135.080093 82.336418 139.039795 403.204773 139.074463 87.149788 145.063156 144.730789 149.094864 89.278282 151.039185 833.064209 153.053787 120.473984 161.096054 87.296616 167.069946 59.822624 176.080048 136.3853 179.069916 4184.924316 185.09491 99.012222 193.086395 448.739868 194.09343 1818.909912 203.105698 1226.398438 245.118378 1557.117554 257.115662 332.678772 257.15387 374.174164 285.148041 7234.579102 363.19397 533.668884 END IONS BEGIN IONS TITLE=CCMSLIB00016266131 PEPMASS=385.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=U-96988 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1 INCHI=InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3 INCHIAUX=HALPINAQGOXQAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266131 SCANS=2205 27.734234 11.0 81.068413 131.0 84.050888 130.0 95.050049 66.0 107.142746 11.0 131.125916 11.0 175.015152 85.0 255.179337 11.0 386.190033 72.0 387.267975 96.0 434.306824 11.0 465.46991 11.0 471.398224 11.0 515.785645 11.0 660.218323 11.0 836.098511 11.0 856.144958 11.0 964.148376 11.0 996.683167 11.0 1004.134583 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266132 PEPMASS=358.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163226 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(C(=O)N(CCO)CCO)CC2c3c4c(c[nH]c4ccc3)CC21 INCHI=InChI=1S/C20H27N3O3/c1-22-12-14(20(26)23(5-7-24)6-8-25)9-16-15-3-2-4-17-19(15)13(11-21-17)10-18(16)22/h2-4,11,14,16,18,21,24-25H,5-10,12H2,1H3 INCHIAUX=MMIXSRGJWLNYBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266132 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266132 SCANS=2206 42.036278 205.378357 44.052208 1356.569336 45.035881 188.54805 55.02047 301.080383 56.052261 370.131287 58.067451 524.994385 68.051483 67.939217 70.030235 113.750862 70.067108 934.079956 72.04702 168.476028 74.061638 407.322845 82.065987 237.25563 84.080109 41.506657 86.061607 58.944061 88.077057 1145.609863 94.066216 294.37326 96.082825 62.032742 98.060951 183.64743 99.045975 103.574097 106.08741 842.062927 106.096031 103.65535 107.083969 31.861778 114.055618 147.624527 118.086945 1539.284668 118.098793 82.600708 129.071289 228.259064 130.065536 264.192383 141.07077 186.279449 142.087433 343.517426 143.073425 549.133911 144.08139 714.492554 144.100327 74.19207 153.05751 31.142046 153.069412 56.410095 154.065887 2480.109375 154.084 28.451288 155.073669 365.647003 155.086578 78.358452 156.091019 142.765579 156.102478 117.120026 165.070221 976.244568 167.073883 1406.2146 167.085907 417.06311 168.080307 3625.018311 169.072754 37.636314 169.086105 262.17804 169.096512 61.869209 170.077728 69.869164 170.097244 538.402283 180.081223 556.640137 181.062302 205.498367 182.084595 178.802185 182.096603 1274.371094 184.074432 129.94899 184.11409 230.980469 192.081161 506.453674 194.096542 2943.088379 195.091461 41.633286 196.07486 153.198364 196.112183 302.218414 197.107452 1498.968506 207.06987 90.260918 207.0923 73.968246 208.075653 925.235229 209.107452 53.114384 210.091034 1950.366943 210.11412 218.062744 210.121399 64.381828 212.10762 56.80764 220.098984 100.221329 222.092392 303.146179 222.11824 122.975441 223.123764 586.923645 225.138718 10272.050781 226.1073 74.257523 228.099945 46.497421 235.121307 179.821762 238.108719 436.733948 251.117615 54.302277 252.967407 11.49469 253.10202 65.931625 253.119797 65.451981 253.133484 12032.420898 253.151001 67.634247 254.160355 20.706675 271.144897 1885.198242 340.199371 157.601059 356.196869 66.859138 358.212646 7139.57373 358.23465 80.993042 358.426758 26.698833 595.94397 17.867588 END IONS BEGIN IONS TITLE=CCMSLIB00016266133 PEPMASS=358.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nalbuphine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1 INCHI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2 INCHIAUX=NETZHAKZCGBWSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266133 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266133 SCANS=2207 69.071854 4767.424805 93.071533 92.137856 120.082466 526.541565 132.081635 521.292969 137.060562 802.958313 155.085938 368.046387 157.06636 1651.784302 161.06015 4006.318848 172.11113 166.245224 181.064819 217.178558 185.05928 2798.083252 185.08934 181.383072 187.063599 27.963833 200.082977 127.313011 200.142929 1090.593384 201.09053 518.466736 204.13652 193.418106 212.069077 221.129486 226.086105 456.990021 229.858688 11.862147 254.116913 3025.555176 256.123657 79.035034 271.12027 437.260651 272.128326 4696.844727 312.159607 1969.69165 322.178375 1001.003845 340.190491 58054.367188 342.290863 50.068928 358.200897 8174.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016266134 PEPMASS=399.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BLZ945 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1nccc(Oc2cc3c(cc2)nc(NC2CCCCC2O)s3)c1 INCHI=InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24) INCHIAUX=ADZBMFGQQWPHMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266134 SCANS=2208 38.018246 66.129608 39.02565 63.042213 41.041744 270.011871 53.040882 1020.109497 55.056599 429.145172 57.035629 109.978691 65.039032 95.049973 66.048859 294.891357 77.040993 400.641968 78.035461 71.455177 78.831604 35.664314 79.049622 119.97892 79.055717 5229.326172 79.064423 78.28672 81.060555 67.871078 81.071526 10183.782227 81.080658 287.167297 82.066078 44.786236 95.073334 130.974869 99.080544 98.555946 105.045967 75.921059 118.053528 65.060555 123.01403 146.674866 128.051376 240.730881 133.011169 53.147957 135.014145 163.687637 135.058197 79.272377 143.076523 49.618355 149.019287 151.32753 150.024811 3453.998779 152.021286 59.056881 155.059479 252.66864 162.023804 155.174225 165.011581 571.052307 172.021652 354.890381 177.050446 73.2118 183.057007 278.551758 185.072159 40.109936 186.07782 75.647789 187.032379 766.40448 199.029099 49.60231 200.015671 108.264824 204.036499 37.435966 209.05748 88.090416 213.047318 35.079441 214.041077 252.549393 215.028259 59.207073 226.043472 46.890709 241.042618 69.040512 242.037735 6306.568848 244.033432 152.344833 245.071228 33.404514 254.038666 551.687805 256.055664 184.655807 257.070984 59.075279 260.048981 1185.710083 263.086365 112.781105 268.052277 107.845467 269.049347 122.301727 269.063232 142.84166 269.07486 89.312416 270.033966 485.402618 272.049652 202.505295 273.691193 11.383681 280.053894 70.493011 283.064514 5820.229004 283.088531 55.848553 285.05838 104.544685 287.066559 68.768852 288.044006 40.068932 293.062286 316.401917 295.06311 428.470703 295.081146 128.554245 295.093628 90.569206 301.050262 16.927942 301.075226 12116.998047 301.099457 79.659531 301.219238 19.15756 309.082245 35.87373 312.116394 106.417694 313.075256 2033.657349 313.088654 38.058983 322.092865 48.460701 322.100983 2568.607422 324.099945 30.309469 327.087952 73.526299 339.081787 49.458443 339.092926 334.091248 340.111938 1353.029053 353.108948 102.017609 363.127838 1997.102661 363.153503 76.474251 364.110901 56.860695 364.392517 17.65723 381.138214 14803.862305 381.1651 117.892693 381.200897 17.051451 382.495331 14.675892 383.138733 186.589355 399.149109 3136.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016266135 PEPMASS=416.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162939 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)c1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1 INCHI=InChI=1S/C20H23ClFN7/c1-3-29(4-2)20-23-10-9-17(27-20)24-11-14-5-7-15(8-6-14)12-25-18-16(22)13-26-19(21)28-18/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,24,27)(H,25,26,28) INCHIAUX=XXZMEWSVYJHVED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266135 SCANS=2209 38.96629 41.230896 44.052891 131.875305 77.040604 887.883911 79.056145 207.274078 80.05117 120.314651 83.050713 26.34041 91.055664 832.189636 93.071243 1909.719238 93.806511 48.149872 94.042923 333.063019 95.061943 103.180435 97.020363 67.330139 97.065788 41.985603 99.092842 235.142075 103.055336 5476.396484 103.066948 75.803215 104.050331 313.23468 105.070763 2125.304199 105.077049 76.50666 105.082993 13.229134 105.985825 71.234909 110.059464 372.169891 111.044037 31.799122 113.015686 42.490242 118.066467 864.588318 118.073746 52.330406 119.073738 3451.171631 120.070572 41.266876 123.066574 621.380737 123.079498 230.92305 128.049957 109.782608 129.070541 90.533989 130.981659 2764.475342 132.978668 363.056152 137.082962 2651.193848 137.094971 77.066742 139.029816 118.817123 139.098465 1224.109741 140.050537 97.661751 142.066711 126.309761 145.101654 19.658844 148.007782 128.43721 150.003448 174.760925 151.097946 306.48111 157.991669 2296.045898 159.987091 290.038696 160.055801 73.548332 165.113449 910.080322 167.061386 99.342834 167.129333 2124.11377 171.092133 282.075012 172.00798 318.896057 176.002502 179.717987 179.127716 117.532791 187.067719 241.507751 200.062973 48.379143 212.105286 98.514961 221.023941 62.069489 223.039978 44.070683 224.046387 57.929569 225.115952 19.029123 230.047699 51.117329 233.025787 85.630592 235.03096 47.029861 240.135391 195.364212 241.143967 900.094604 250.054199 10986.876953 250.070129 80.417854 252.051483 1790.001099 253.242508 71.677681 269.176575 2797.991699 269.199768 34.025093 270.183716 748.84259 388.146606 1093.990601 390.137177 287.94516 414.15799 175.729095 416.176605 20157.820312 416.198059 170.875793 416.212952 19.998732 416.625214 22.463427 417.58844 58.530769 END IONS BEGIN IONS TITLE=CCMSLIB00016266136 PEPMASS=375.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iguratimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1 INCHI=InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20) INCHIAUX=ANMATWQYLIFGOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266136 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266136 SCANS=2210 80.05117 57.771839 106.06263 49.044998 136.039337 88.414719 166.065781 95.814705 182.059006 281.679535 183.058105 78.535667 183.068314 774.861633 194.06044 118.695839 210.055618 179.041687 222.07933 47.630299 239.081635 104.411514 250.072495 116.853867 267.076691 2478.149414 267.102966 72.107666 277.062012 178.483521 278.068298 502.653046 347.069427 2787.506592 END IONS BEGIN IONS TITLE=CCMSLIB00016266137 PEPMASS=348.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eliprodil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1 INCHI=InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2 INCHIAUX=GGUSQTSTQSHJAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266137 SCANS=2211 53.041733 88.077156 55.056587 280.948761 56.051785 100.165367 67.057037 329.76239 68.049454 12.859449 77.039719 815.257263 77.045792 116.304855 77.050896 93.178879 79.05619 150.249954 82.066689 283.008453 83.030769 300.675232 91.056129 333.083099 95.074913 213.57959 96.082321 666.059875 102.046303 109.015594 103.055107 6934.301758 103.066978 169.565598 104.06295 790.390259 109.045792 14796.587891 109.060806 31.603405 110.218414 11.871316 115.054703 805.085815 118.064674 148.55426 119.073311 314.37027 121.047752 267.530914 123.061699 632.0401 125.01651 2179.722412 128.062408 159.163269 129.044113 68.268204 130.066208 541.604126 133.044968 224.814987 135.061249 1380.081665 137.015945 415.007599 139.031372 7665.004883 141.027008 1127.210449 144.080902 166.652008 146.053467 68.63533 147.060379 410.777863 149.077438 485.533569 154.044205 100.971062 157.086624 29.119751 158.095276 50.170139 163.091827 224.369522 166.042023 323.188568 168.057892 1067.09021 180.057541 256.553375 182.075531 130.261871 192.115707 131.070099 194.134583 159.936539 204.11882 242.227676 218.072525 101.603958 220.086823 119.106461 294.162994 75.009949 295.174469 447.309509 328.124542 183.991089 330.141724 21619.867188 330.161285 169.895721 330.206787 16.547543 330.518799 46.8428 330.680725 16.444792 332.06369 13.552299 332.757477 20.47504 348.152679 84.439865 END IONS BEGIN IONS TITLE=CCMSLIB00016266138 PEPMASS=304.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piroheptine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(=C2c3ccccc3CCc3ccccc23)C1C INCHI=InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3 INCHIAUX=NKJQZSDCCLDOQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266138 SCANS=2212 58.067383 3924.898438 91.055779 147.374603 117.070038 218.646576 128.064163 150.228104 141.070602 87.854988 153.069443 104.506042 168.089554 101.252274 169.102051 101.157097 205.097076 102.217514 229.10199 216.516632 231.114929 29.711473 232.126129 160.312698 247.147751 430.06604 259.151367 241.799835 END IONS BEGIN IONS TITLE=CCMSLIB00016266139 PEPMASS=468.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Citarinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO INCHI=InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31) INCHIAUX=VLIUIBXPEDFJRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266139 SCANS=2213 43.02018 14.81956 55.020508 25.002769 55.056446 21.7773 70.03054 27.198111 82.030457 46.865856 92.051147 15.253674 97.041367 12.712381 116.049515 20.385008 142.052643 13.926318 143.059982 18.939692 167.072281 24.931747 171.054642 14.673716 229.053253 10.570982 244.087738 16.491129 245.088333 20.382132 245.095337 46.988266 282.078613 13.546258 308.050415 24.788879 308.05838 1958.450928 308.072968 40.354923 308.085785 11.687732 309.052856 27.095192 310.047394 15.625138 310.061829 20.008154 310.069305 33.427574 310.076813 41.671452 325.084839 11.911365 414.187958 13.776269 414.194458 57.272003 415.191956 10.821094 450.159241 18.822649 450.169678 251.61232 450.176147 29.654305 452.160828 19.61492 END IONS BEGIN IONS TITLE=CCMSLIB00016266140 PEPMASS=515.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HSD-016 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1 INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3 INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266140 SCANS=2214 70.06723 1011.044678 136.055145 91.287178 150.072433 410.685089 151.034851 81.430771 171.04158 768.32489 189.051224 321.304993 193.0495 340.02417 206.058777 25576.384766 217.057053 502.138458 219.067825 1057.510498 241.093842 763.244629 246.075729 80.143593 253.011398 216.037903 261.101715 2105.060303 296.055939 1462.285767 515.124634 3877.746826 515.169434 92.066666 517.160522 43.920147 END IONS BEGIN IONS TITLE=CCMSLIB00016266141 PEPMASS=536.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CORT-108297 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCC12Cc3c(C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2)n(-c1ccc(F)cc1)nc3 INCHI=InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3 INCHIAUX=SLKURXRZHJOZOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266141 SCANS=2215 43.020374 67.924919 44.05183 133.632828 59.051498 418.628479 59.381351 38.920727 85.065338 73.517662 91.055779 351.317566 92.062744 100.051132 99.023842 21.122351 105.071655 492.409637 106.065247 181.980881 110.041168 569.505005 115.053276 192.609512 118.065559 556.4021 119.074181 1629.931885 122.039925 311.575104 127.035767 94.01265 130.064957 450.575623 133.087845 122.883057 133.094055 137.026291 138.089569 103.939125 142.06514 106.812637 144.0811 195.781189 145.025711 667.785889 145.076599 413.069397 146.084137 1532.172974 148.057541 205.414276 163.037048 424.600006 172.08754 719.367859 173.031616 834.914368 175.065704 629.547302 186.10434 70.409851 198.063766 71.10955 200.078232 65.99659 208.988724 1549.032471 211.083694 28.383863 212.074371 255.149857 212.088287 854.955139 213.081146 343.723236 214.09198 46.961994 215.097153 370.362518 215.844055 10.777717 223.337982 10.34065 225.082932 706.093933 226.08873 730.918579 227.104492 160.191391 238.015015 827.060791 238.089279 516.207092 239.098358 2111.290039 240.105988 11180.413086 241.1203 85.285522 250.089249 374.669434 251.097458 979.342102 252.029831 1006.131958 252.0914 405.215332 253.113174 9813.607422 253.133011 104.258919 253.313385 20.118044 254.108932 1121.789307 265.112 1691.625854 266.108429 1987.87793 268.124878 8316.911133 270.142517 67.345093 278.109741 53.491287 280.125 2740.482178 281.131439 2743.196289 282.140717 2752.252686 298.138489 79.478767 299.138123 73.358406 299.155579 694.402771 326.16571 745.160278 412.146881 165.541122 413.149658 1079.869629 461.094299 711.520264 476.106323 11144.625977 476.131134 55.389694 476.915375 38.920727 477.11261 12031.623047 480.220428 27.600616 490.121338 6238.671387 535.598389 10.188853 536.16449 72490.25 536.19165 1820.424683 537.10791 56.69875 537.860901 59.352367 END IONS BEGIN IONS TITLE=CCMSLIB00016266142 PEPMASS=443.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10712744 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1 INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26) INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266142 SCANS=2216 26.279791 11.0 55.228233 11.0 58.688873 11.0 59.621387 11.0 64.86895 11.0 83.05072 91.0 84.832077 25.0 91.058281 135.0 97.26783 11.0 101.063446 134.0 102.484657 11.0 103.773361 11.0 107.752975 11.0 111.081276 137.0 120.540848 11.0 125.522888 12.0 127.572334 11.0 140.971756 65.0 175.027954 90.0 175.042496 56.0 175.350174 11.0 209.695297 11.0 218.501129 11.0 222.147202 11.0 241.10321 71.0 254.80307 11.0 333.611816 11.0 353.451385 11.0 369.346741 11.0 379.803131 11.0 426.156403 50.0 443.192871 27.0 508.329956 11.0 552.463806 11.0 579.710815 11.0 640.664368 11.0 681.296753 11.0 687.822266 11.0 695.736938 11.0 696.06842 11.0 741.316711 11.0 773.071106 11.0 805.723145 11.0 809.096924 11.0 816.817017 11.0 846.637512 20.0 853.432739 11.0 905.649841 11.0 1037.675293 11.0 1063.718872 11.0 1071.107544 11.0 1192.759766 11.0 1257.797729 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266143 PEPMASS=421.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10712744 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1 INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26) INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266143 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266143 SCANS=2217 42.037003 265.649353 43.020241 154.638535 43.056683 147.03096 44.052383 783.657959 53.040985 84.223694 54.035522 126.927383 55.020081 91.23214 55.056396 90.731209 56.051918 4566.334473 56.059982 40.617111 57.034943 95.626625 57.05909 229.09024 58.067299 449.10144 59.05151 5060.273438 59.056244 82.187202 60.046253 137.220657 65.040398 279.287689 67.044899 105.57196 67.056435 184.128723 68.051292 1386.317749 69.036362 68.816849 70.067108 529.978394 72.045731 252.225327 72.082985 217.843491 74.062019 2182.150635 75.046623 87.318336 77.041107 275.781921 79.056145 402.937897 80.051102 219.01442 81.035202 345.690826 81.071747 179.933884 82.066536 2311.336182 83.050858 49.751232 84.082443 1957.525513 86.061096 329.257324 88.076767 122.897087 91.054832 418.004272 93.03479 115.255936 93.071487 135.821213 94.066139 56.157143 95.050644 447.213684 98.060768 73.121979 100.076912 2877.417969 101.07431 116.028381 102.091805 207.671204 103.055389 396.591217 105.071625 241.691208 107.013115 172.141754 107.049812 740.125488 109.029129 707.825623 109.065956 279.364655 110.037682 1356.652588 117.068062 118.070381 119.049545 331.877533 119.088081 116.914383 121.030441 195.77063 121.065033 234.888214 123.044022 358.06189 131.048798 97.296715 133.062515 130.223541 135.008057 385.952759 135.043701 493.332031 136.053299 50.568497 136.076172 297.955566 136.083374 62.092281 137.023849 4261.682129 137.06073 392.515564 137.065964 112.106331 138.165039 28.224424 145.067932 135.675613 146.060226 88.015892 147.044495 458.692474 147.081192 240.74556 148.05687 48.27422 149.023773 492.64743 149.048782 108.909126 149.059357 521.812073 151.039795 123.275482 152.034653 212.746262 153.018539 110.766464 160.07608 95.933296 162.030518 355.381104 162.055008 229.45842 162.092316 68.512306 164.071701 535.408447 165.054184 211.609665 166.085785 151.356003 168.078659 900.826477 168.085999 98.822281 173.058975 252.741882 175.038849 167.764252 175.075394 486.170319 178.049606 57.010071 179.060089 118.599945 179.106506 72.959091 180.043335 60.243458 180.066574 438.477081 181.086166 1107.615845 188.068893 109.347855 190.086624 550.101624 191.639938 34.592899 192.06543 9980.709961 192.081299 73.994614 192.100815 59.085224 194.067444 28.82024 194.095657 66.258263 195.085526 150.40863 200.071869 78.085716 205.085663 271.17691 206.080627 114.484154 207.10173 4514.368164 207.119034 41.356606 209.091736 523.336365 210.076401 2495.344238 218.081039 6913.000977 218.101318 30.661537 220.134094 137.743195 221.116974 28.037779 223.122665 77.692345 235.105103 567.207397 236.091476 6135.635742 241.132629 126.152519 250.143417 227.314926 251.112625 44.541813 253.118027 1133.368042 268.154663 4893.378418 268.171661 104.652481 328.115265 38.275768 346.128479 47.967831 347.130188 110.877083 354.13205 124.671043 372.145996 165.832138 386.158813 1040.834961 404.170654 2852.428955 404.192017 72.021385 421.196259 2700.588135 END IONS BEGIN IONS TITLE=CCMSLIB00016266144 PEPMASS=411.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=diflorasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3 INCHIAUX=WXURHACBFYSXBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266144 SCANS=2218 41.041546 191.729523 43.020432 225.445175 55.056416 245.21904 57.035515 89.336578 67.056396 214.956345 69.03569 105.42907 69.073082 59.128178 77.040085 445.790375 79.056137 125.172226 81.070503 77.720322 85.067177 63.270889 91.055428 968.104309 93.071205 581.373535 95.086945 170.5271 97.044907 49.860542 97.065857 59.995609 103.055305 65.326462 105.070259 443.954041 107.049469 182.308578 107.086388 316.365601 109.046936 72.708145 109.064362 145.726166 109.101021 160.954956 115.05484 82.247208 117.070007 282.274109 119.086807 481.774872 121.065262 3650.418457 121.102112 78.577385 123.061249 121.972595 123.082298 122.800232 125.038025 48.716064 125.059532 145.58696 126.101425 71.510933 128.063126 89.701988 131.050064 40.97057 131.084793 129.917953 132.057327 196.780746 133.102234 296.575623 135.059906 67.831848 135.080872 1005.107849 135.098389 39.609009 137.077118 54.495144 137.096909 273.326202 139.056946 149.036163 139.075211 67.406677 139.093506 47.071178 141.070358 96.475601 143.085861 194.416641 145.064407 302.715118 145.101425 38.952251 147.081604 529.553162 149.096619 196.525208 151.056366 41.864479 153.070297 65.010239 153.089722 60.86013 155.088242 85.743706 157.06601 60.93557 157.100723 63.279163 159.081329 377.312073 159.11673 41.580044 161.096619 677.042664 163.091782 236.007629 165.069901 127.74707 165.07457 68.06498 165.09375 62.40213 165.106171 53.609364 167.105698 39.472424 171.080643 441.076141 173.096054 274.917267 175.074661 59.48753 175.110992 64.359764 177.070709 48.465614 177.107468 74.089958 179.086594 160.002045 181.067657 39.217915 181.103348 58.861057 183.081039 117.163239 183.096146 43.609489 185.059357 54.881813 185.096924 190.003677 187.07695 128.314774 187.112411 140.519348 189.089401 77.472206 189.106079 73.437019 191.079391 58.207836 191.088135 67.14222 195.082565 105.86248 203.087158 91.017555 205.100677 71.595421 208.087875 102.46994 209.095795 167.4991 211.108322 148.683105 217.099869 90.673515 219.116165 46.196529 220.088699 46.529079 221.095749 81.137802 223.110123 171.311188 225.092514 51.313663 227.080811 55.044014 229.101379 108.354828 233.13591 89.867668 234.100906 54.659241 235.111649 497.635132 237.128448 204.101364 239.107193 35.916176 239.145172 50.947868 244.121597 79.815956 247.10968 115.549965 249.126526 103.076653 249.16481 64.425735 251.106125 61.619698 251.141678 136.468979 253.121246 652.144836 259.109528 49.936893 260.117706 268.240051 261.127716 297.54007 262.127441 74.8461 265.124237 141.644653 265.15741 169.708221 273.128326 151.651947 275.143005 367.054901 277.158051 667.501526 279.137756 284.292114 289.159149 207.587845 291.137787 73.207962 293.154694 276.943085 295.149078 75.488571 295.167938 289.093933 297.16214 112.822754 299.143494 72.494179 302.127838 94.736595 305.150848 69.415543 307.167572 123.234612 311.163757 116.875854 317.155304 132.684311 325.158661 42.922722 327.177094 39.042389 343.169556 74.489738 373.182129 83.601807 END IONS BEGIN IONS TITLE=CCMSLIB00016266145 PEPMASS=461.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BI-135585 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1ccc(-c2cc(=O)n(C)cc2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O INCHI=InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3 INCHIAUX=TXNPQZGSVXLGGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266145 SCANS=2219 42.036259 477.907776 43.056431 31.593237 44.052486 212.691971 56.052071 118.593948 59.051048 462.848328 63.331852 21.857107 81.070717 48.92588 84.046173 846.176636 91.055336 345.211731 91.093742 45.61153 93.070656 93.415314 97.048187 104.462318 97.053009 88.105843 105.069054 58.781422 115.05542 361.185608 117.070656 1880.195312 117.083565 59.534668 119.08683 356.827576 128.062714 588.151672 129.087585 71.889481 131.049805 305.608612 131.085754 321.444824 141.069809 450.421356 143.085693 1100.546387 153.070923 763.331848 154.089996 40.662136 155.048538 229.913361 155.085999 1304.394775 155.096283 50.658508 159.11763 454.216522 167.085846 125.813972 169.065018 938.127136 169.088181 353.219116 171.08078 478.61142 171.11734 154.171219 181.064697 44.427109 181.068497 34.917637 182.098206 58.609001 184.112488 1094.866089 185.085022 120.604439 186.0905 368.813843 194.095383 240.760635 197.07962 28.304502 212.045364 41.056595 212.085175 11.446463 212.106918 36971.144531 212.124924 186.958405 212.917236 20.643217 213.057297 18.098564 213.139801 57.863674 213.570312 24.761444 213.753967 13.331705 214.258484 13.672543 214.589661 11.972665 215.098602 14.304241 215.106293 24.273018 226.111893 102.099281 227.123795 73.358665 229.133957 74.993706 241.133438 3412.408936 241.144058 42.737228 241.149933 21.615355 242.153015 24.313911 273.125305 143.721237 274.129303 134.120453 344.184937 156.841995 359.211853 2971.947021 399.243286 137.198334 403.202728 563.471252 END IONS BEGIN IONS TITLE=CCMSLIB00016266146 PEPMASS=435.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flunisolide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3 INCHIAUX=XSFJVAJPIHIPKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266146 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266146 SCANS=2220 41.041039 74.946861 43.02 167.786972 55.022499 228.933105 55.05608 85.690872 59.051659 209.874115 67.05677 198.615784 69.036903 126.478416 77.040756 287.451965 79.056519 338.29364 81.070679 513.210999 83.051376 190.512634 87.045692 91.59124 91.054932 556.705017 93.070915 646.748108 95.050354 113.025238 95.08606 121.229263 97.028862 125.60347 97.066841 133.617996 101.024384 122.302109 104.06041 52.015823 105.071526 444.085419 105.077576 119.427322 107.049782 162.648956 107.086685 238.731491 109.065247 210.95462 115.039604 429.096161 115.055016 193.667618 117.069901 176.899414 119.081978 142.03038 119.086769 293.744751 121.066124 3187.514404 123.044746 75.655891 123.081367 155.391663 127.053368 82.472343 128.062668 277.099426 131.08638 445.1586 132.053619 28.763779 133.065521 123.216751 135.081161 426.89209 137.059601 148.388062 139.056213 455.910583 139.074326 144.776367 141.070755 111.659782 142.05864 48.913765 143.086426 277.791962 144.057175 99.212082 145.065125 909.907715 147.081207 1277.974976 155.068893 114.000046 157.101593 73.809349 158.072449 158.027802 159.080627 436.73703 161.095932 83.355347 162.062576 94.332542 163.075867 135.785416 165.07019 234.007751 167.087204 154.212784 169.100845 80.105476 170.07103 50.921013 171.080795 1378.693115 179.070343 68.187431 179.085831 90.635483 181.084976 67.072166 181.102615 102.206314 182.07196 118.415001 185.096161 198.484268 191.087402 49.592907 192.090988 90.077698 193.099426 173.718597 195.082489 110.469971 197.09494 846.936279 201.091461 105.143127 205.103409 124.365372 207.119263 37.19503 208.08638 227.538712 209.095291 621.070007 211.112015 410.571686 213.12735 296.829437 213.133652 43.203079 221.095566 439.80957 223.112137 1009.957947 224.109528 73.137566 225.087677 69.560425 225.126556 950.376648 229.100266 132.427414 233.095932 150.871841 233.133026 96.553368 235.110229 751.304565 235.148483 51.669693 237.127869 567.272095 239.143692 192.666794 242.109329 62.492867 243.114868 109.297127 245.096481 213.961548 245.130173 193.636551 247.112656 248.270203 249.125626 587.31604 251.14328 211.862015 252.109482 53.580574 257.127808 54.128468 257.134644 76.541298 259.113129 192.136536 260.117523 282.969696 261.127716 443.547089 263.107269 66.171844 263.143188 1049.688843 267.140686 155.170166 270.103455 102.426109 273.129913 109.339256 273.146027 61.502522 275.143311 527.463989 279.135315 55.622463 279.143158 107.17115 280.143341 210.506775 286.134064 51.249077 288.117004 131.906982 293.151642 128.922928 295.140778 33.182251 297.144287 60.872082 303.137421 492.496063 309.148499 69.374313 321.149994 308.892883 339.157928 256.094849 END IONS BEGIN IONS TITLE=CCMSLIB00016266147 PEPMASS=427.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-NAP [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1 INCHI=InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26) INCHIAUX=VMYREBYTVVSDDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266147 SCANS=2221 44.052383 351.767914 67.11261 14.431156 70.03035 413.803528 72.046547 40.389805 77.040062 69.777649 79.054558 50.272358 81.069817 28.242279 95.085793 22.997414 103.054657 26.894629 104.06192 40.679573 105.070587 3514.349609 105.082993 14.505378 105.9972 67.249252 113.032677 12.86703 115.055801 31.257574 122.097748 70.90107 123.042885 15.902253 123.081192 30.853649 127.054787 3078.748047 127.077896 33.118202 127.534576 13.973658 128.053024 20.611732 139.07373 33.694584 145.064911 584.53241 146.096161 20.335556 155.060822 1225.588501 156.071976 17.465145 163.098328 64.124519 169.083908 13.019341 173.109161 27.073626 175.022766 33.51218 183.064621 18.259706 191.016052 1662.594604 191.118988 119.903633 193.010818 37.937359 234.058762 367.139832 END IONS BEGIN IONS TITLE=CCMSLIB00016266148 PEPMASS=449.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-NAP [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1 INCHI=InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26) INCHIAUX=VMYREBYTVVSDDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266148 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266148 SCANS=2222 275.179688 30.403662 328.024963 159.68425 403.112823 22.814585 END IONS BEGIN IONS TITLE=CCMSLIB00016266149 PEPMASS=572.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XL-784 free acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1 INCHI=InChI=1S/C21H22ClF2N3O8S/c1-33-8-9-34-21(29)26-6-7-27(18(12-26)20(28)25-30)36(31,32)15-10-16(23)19(17(24)11-15)35-14-4-2-13(22)3-5-14/h2-5,10-11,18,30H,6-9,12H2,1H3,(H,25,28) INCHIAUX=PRIJGYZAOBNIPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266149 SCANS=2223 59.05151 330.993927 185.091095 270.374084 572.06604 339.781281 574.065735 37.404293 END IONS BEGIN IONS TITLE=CCMSLIB00016266150 PEPMASS=454.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OPC-51803 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21 INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31) INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266150 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266150 SCANS=2224 38.995529 10.574907 67.055153 36.613609 68.052101 66.216492 77.041084 22.503466 102.036415 40.289089 103.055038 57.736137 113.017075 72.795959 114.010971 46.469635 117.058044 510.295837 117.071205 97.966728 121.100204 28.290684 123.118362 41.315399 125.014793 46.18264 126.011055 77.031349 127.055801 37.704353 128.052765 63.849174 130.065567 92.441727 135.118805 25.964048 138.011795 648.808105 138.134964 28.924513 138.996002 121.520119 140.008728 125.272995 143.073166 82.794456 144.081329 536.338867 151.019028 52.351036 152.027374 139.844879 166.006271 78.004402 178.042068 88.691071 180.057114 2063.837402 180.064346 59.704235 187.12204 79.105621 188.111038 38.515072 207.77803 28.99859 207.862228 20.647127 207.893356 27.472868 207.92598 14.046001 208.001907 39.683807 208.052414 58870.558594 208.070419 490.369202 208.079163 85.129562 208.153458 21.968784 208.470734 26.216188 208.477997 16.06801 208.487091 11.868341 208.729248 10.824666 208.758881 15.997732 208.940903 16.954592 208.956543 37.137959 208.988434 15.283605 209.157486 12.046218 209.173141 36.251961 209.296478 17.061178 209.377258 12.535757 209.488968 23.673515 209.531494 20.37891 209.555405 20.513756 209.797485 11.160769 209.933273 10.670193 210.049759 7668.212891 210.058578 20.992645 210.064606 95.606743 210.381882 12.648099 211.054367 51.087971 346.283356 38.909737 394.300507 14.803617 END IONS BEGIN IONS TITLE=CCMSLIB00016266151 PEPMASS=423.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pcf 39 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NCCCC(NC(=O)OCCCCCn1cnc2c1[nH]cnc2=O)C(=O)O INCHI=InChI=1S/C17H26N8O5/c18-16(19)20-6-4-5-11(15(27)28)24-17(29)30-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)26/h9-11H,1-8H2,(H,24,29)(H,27,28)(H4,18,19,20)(H,21,22,26) INCHIAUX=UXOOSQUBNBVHPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266151 SCANS=2225 39.023685 112.134377 60.055122 431.565643 62.023685 550.826599 67.054077 122.482224 68.050354 207.478317 69.069511 3150.062744 70.06501 7568.508301 71.049736 514.273254 74.024101 215.268951 87.079666 82.916992 88.074844 186.897064 94.040314 159.671875 96.044159 240.545502 98.059692 73.802345 99.043533 68.438667 110.03643 173.928711 112.086937 1055.936401 113.070557 1395.252319 114.054955 976.873657 115.086975 423.281067 116.071198 271.213287 118.013367 100.347855 119.034492 309.071289 137.045898 10434.004883 137.059464 57.671875 138.066162 2896.910889 141.065414 490.012299 149.046906 740.697937 156.076309 174.146286 157.108429 208.537506 158.092148 339.241425 160.061768 304.043549 162.103043 205.458603 164.069778 65.102737 175.119293 436.818359 190.08284 65.972267 201.100098 293.494141 205.108047 3111.424316 223.118942 2612.312744 223.136505 109.166016 266.124359 12356.987305 266.14917 24.798437 267.087799 40.304295 267.108429 1060.026978 267.141693 32.434765 318.155731 1229.706543 360.177032 429.8526 361.162933 1442.472534 363.177612 3117.046875 364.161133 959.602844 388.173706 379.411346 406.185242 496.77298 423.210449 3670.255127 END IONS BEGIN IONS TITLE=CCMSLIB00016266152 PEPMASS=334.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=carbetapentane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3 INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266152 SCANS=2226 42.034588 284.942657 44.049854 6014.312012 44.05632 166.751846 44.935513 14.465276 45.034031 218.832733 56.049316 64.381638 67.054001 722.552917 67.058495 88.844749 69.03244 39.334129 70.064926 257.893677 72.047279 52.474373 72.080841 11713.548828 72.088226 41.858376 73.028313 2152.744141 73.037384 19.027433 74.097519 74.874397 77.038651 173.869675 86.098358 79.674263 88.075996 115.192299 91.054253 11491.584961 91.063408 97.992599 99.043388 198.717087 100.075691 374.466431 100.091476 11.290359 100.111931 22438.410156 100.12323 175.368088 100.697151 12.034039 100.839355 20.452751 103.054893 71.214012 105.034149 511.38385 105.04335 12.723668 113.06031 78.732079 116.107857 19.029694 117.069359 363.062714 131.084076 181.987274 144.139679 221.075287 145.100815 4341.021973 145.109741 34.652214 146.111145 79.519829 149.058624 347.717834 217.122238 1144.749146 334.23761 2871.89502 334.246735 68.484596 END IONS BEGIN IONS TITLE=CCMSLIB00016266153 PEPMASS=547.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VTP-27999 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32) INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266153 SCANS=2227 199.141937 107.981346 349.13028 394.448792 350.120422 18.570099 350.136322 18.673157 351.124939 53.271709 372.388092 10.211865 516.246277 20.646145 547.266724 1916.032471 547.294006 32.430523 549.244202 44.201511 550.286255 30.141369 END IONS BEGIN IONS TITLE=CCMSLIB00016266154 PEPMASS=525.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VTP-27999 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1 INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32) INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266154 SCANS=2228 41.039127 28.561522 42.033901 135.515518 43.017616 54.695389 44.049824 6295.29541 44.054245 167.036911 55.054867 303.822876 56.049995 344.274536 58.065304 622.987305 68.049286 218.711533 69.033081 42.643272 69.070312 121.429314 70.027641 70.841087 70.064941 519.632629 71.049789 178.151306 79.054329 766.976746 81.069435 336.550598 82.028923 116.327179 82.065529 548.291443 83.072571 685.164062 85.065125 91.012619 87.044006 49.427044 91.054253 148.472168 93.06958 173.94429 95.08606 274.50766 96.045769 44.218929 96.080223 251.266891 97.064583 197.339523 97.101837 84.136856 98.096191 84.21064 99.055107 5243.649902 99.073288 14.229438 102.055069 4091.201172 107.085487 339.267303 108.046036 54.612907 110.096725 185.958603 111.054802 20.886189 113.071098 36.436771 120.063393 65.444 122.096657 61.73402 123.081345 177.378937 124.111488 406.725494 125.009468 64.095222 125.01474 423.61261 125.096001 324.220703 136.110443 99.103004 138.127655 152.69664 140.107025 134.269745 142.122177 400.200165 142.133881 55.097183 154.120621 83.777153 156.138336 3429.092529 163.029556 149.75325 165.044739 26.610035 168.101013 293.955048 181.133667 336.899536 191.061508 74.046295 199.131836 161.88208 199.14415 20363.681641 199.290421 10.853155 200.192673 24.888081 206.071579 63.052174 208.080612 76.928749 208.088669 7113.333984 208.106796 79.523399 210.086166 1707.560669 251.09549 22.759703 295.119293 54.892036 327.146637 5739.219727 327.169434 164.483627 328.159424 152.153458 375.183258 220.645554 377.18335 61.183273 462.213654 39.307346 494.241882 2017.825439 525.281067 130.652847 END IONS BEGIN IONS TITLE=CCMSLIB00016266155 PEPMASS=415.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Asimadoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1 INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3 INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266155 SCANS=2229 42.033463 77.800995 42.036751 21.644812 51.02364 38.894745 56.049492 34.920712 68.04847 50.002106 70.064827 31.328135 77.038612 425.984222 79.055206 44.540714 86.06237 30.304989 91.053818 331.32019 95.04982 48.551144 103.054054 1468.119751 103.062195 72.088684 105.04393 19.428551 105.070038 1216.447632 115.054192 36.475761 115.057625 39.555225 117.058601 101.200874 117.069298 85.068031 119.073158 617.471436 120.080795 1671.667847 120.090469 28.99037 128.057602 27.448586 130.06604 75.383369 132.080826 154.077103 134.096573 6137.850586 134.10321 16.801113 134.107788 63.957558 141.070587 38.028419 142.06572 15.047128 143.074219 68.314751 144.080414 235.694183 144.086456 47.410152 144.1017 14.109357 148.07457 79.271584 148.080521 15.90318 151.05246 68.507858 152.062027 1702.531616 152.072906 20.878914 153.073593 20.243914 156.080978 26.908737 157.087799 97.785629 165.069977 1334.258545 165.0793 33.486729 165.087784 18.668552 166.071091 126.480087 167.074997 73.450691 167.08551 20020.279297 167.095383 54.182087 167.100708 89.767258 167.109161 33.668846 167.997498 11.554561 168.599884 15.444185 168.823029 10.902768 170.096481 309.879608 172.110764 260.893738 172.115662 107.236168 190.122513 2699.699951 190.130997 117.492508 196.111877 100.145615 208.111649 29.821529 209.117355 25.414587 226.122864 391.455261 226.131271 20.722109 269.133728 32.804794 328.150208 33.810558 328.169556 16100.538086 328.181519 12.246314 328.19342 122.483475 328.200806 20.397064 328.209595 12.614326 329.158173 22.614882 329.971375 10.292686 330.462769 10.755196 END IONS BEGIN IONS TITLE=CCMSLIB00016266156 PEPMASS=437.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Asimadoline [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1 INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3 INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266156 SCANS=2230 243.144363 146.997925 437.216614 316.117096 437.226074 56.98148 438.217682 23.046003 END IONS BEGIN IONS TITLE=CCMSLIB00016266157 PEPMASS=512.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=478410-84-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33) INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266157 SCANS=2231 58.065254 72.461182 72.082184 29.820955 77.039192 99.7593 79.054451 172.805405 84.080788 342.697662 87.025124 34.445396 89.041985 39.56736 91.054466 65.76339 101.041061 48.572544 104.052673 25.456633 105.056122 11.613001 107.048676 691.552368 109.063385 14.212932 115.053886 110.736359 116.048241 26.948366 116.052666 472.689362 116.061272 21.919449 117.073135 18.594004 118.069016 17.881222 120.083702 26.167189 123.045395 24.601219 125.059471 34.160923 126.062958 10.181063 127.086601 22.319092 132.080627 71.981735 133.06427 80.31353 134.059433 44.101212 135.01741 21.085003 135.044052 8867.635742 135.056931 138.809723 135.063568 33.866405 161.059601 30.000563 167.116272 13.867542 172.078278 46.901688 184.076157 14.224925 201.103592 65.223946 201.108429 59.775436 201.119675 33.516731 284.121307 19.49131 284.12793 736.279846 284.1409 13.203031 285.127228 52.891079 END IONS BEGIN IONS TITLE=CCMSLIB00016266158 PEPMASS=534.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=478410-84-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33) INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266158 SCANS=2232 223.088165 280.878082 306.108795 440.137238 306.118011 35.631359 383.142731 27.29924 415.128662 21.244125 477.131134 22.316294 534.203918 2052.767334 536.189819 66.437912 536.212158 20.646551 END IONS BEGIN IONS TITLE=CCMSLIB00016266159 PEPMASS=358.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Farnesyl Thiosalicylic Acid Amide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(N)=O INCHI=InChI=1S/C22H31NOS/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H2,23,24) INCHIAUX=GZTMFRUGZMZCRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266159 SCANS=2233 55.054234 350.203308 67.0541 501.714355 69.070053 671.12854 77.038559 304.121765 79.054214 186.077606 81.069626 1083.7052 91.055939 286.70636 93.070457 856.901489 95.085243 1758.539673 97.102501 90.234596 105.071678 135.60791 107.085884 674.124695 107.092331 132.819 109.01088 1540.326172 109.101006 830.056458 119.084839 333.849274 121.101868 536.45813 123.117264 426.888947 133.101501 319.790039 135.116318 315.839264 137.005753 8346.320312 137.018753 105.921402 139.001099 48.011578 147.116394 211.486908 149.041504 89.466812 149.132339 462.500214 154.032562 1158.369995 161.133224 104.966721 163.147873 137.876938 177.16391 347.657623 203.179779 300.458191 205.192963 99.151245 END IONS BEGIN IONS TITLE=CCMSLIB00016266160 PEPMASS=508.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-562271 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30) INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266160 SCANS=2234 65.037567 238.125046 80.049332 73.279808 92.049751 3466.074951 93.051811 123.120529 94.069664 52.250084 104.048302 162.521194 107.060776 405.690063 107.06456 66.029488 109.076233 1007.597473 110.059998 627.663391 117.025917 330.427673 118.052528 278.777008 119.060463 3559.686768 119.202499 59.310406 121.059174 21.069895 121.076118 44681.933594 121.090652 235.221497 121.170082 31.9757 121.395561 14.773501 121.701424 23.223227 121.904228 17.683455 121.996155 12.926521 122.071609 382.709473 122.168503 44.605953 134.071335 146.523682 135.079147 68.305122 136.085266 257.451111 173.06073 231.720459 185.03598 107.147224 187.056702 41.476521 199.054199 3099.627441 199.074844 22.467546 201.04895 97.233444 221.061722 52.244499 237.079346 57.533382 281.089783 55.127937 282.097198 75.987778 290.085236 175.059128 308.074005 216.072235 309.082886 11652.178711 309.096558 12.642158 310.071411 111.87632 321.083557 542.833679 360.156769 131.638275 361.158997 82.496704 368.124512 155.815948 369.13382 905.374146 374.118164 71.532837 389.141907 490.834534 397.10144 410.747437 401.161133 34.25536 409.143829 207.140823 412.126038 47.80579 414.129608 858.198853 428.14209 133.28627 429.151276 5928.682129 429.197266 18.069565 429.213531 38.758121 468.122406 336.250397 480.140228 195.39386 488.130859 1409.466797 508.066833 25.99507 508.107758 21.533516 508.137329 10291.771484 508.165039 114.473671 509.165649 117.168533 510.177216 37.416702 510.315765 28.646059 END IONS BEGIN IONS TITLE=CCMSLIB00016266161 PEPMASS=435.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CUDC-101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)ccc1 INCHI=InChI=1S/C24H26N4O4/c1-3-17-9-8-10-18(13-17)27-24-19-14-22(21(31-2)15-20(19)25-16-26-24)32-12-7-5-4-6-11-23(29)28-30/h1,8-10,13-16,30H,4-7,11-12H2,2H3,(H,28,29)(H,25,26,27) INCHIAUX=PLIVFNIUGLLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266161 SCANS=2235 118.064102 94.590263 276.079712 425.865997 292.109589 3007.080322 417.193115 949.059998 435.197968 187.645065 END IONS BEGIN IONS TITLE=CCMSLIB00016266162 PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRL-52656 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1 INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2 INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266162 SCANS=2236 38.490337 23.403419 42.033737 425.219513 42.037109 52.2103 44.049835 1333.927124 53.038044 96.237526 55.054432 635.480469 56.050007 1530.629883 69.06974 728.518616 70.064934 2878.442139 79.054352 504.60733 81.069603 1596.467163 81.079063 56.485016 83.071655 153.454803 84.080315 285.695129 96.079094 357.110291 96.339256 17.494078 98.087326 115.346268 98.096367 30120.78125 98.107536 236.396667 98.691124 12.522931 98.703918 25.857924 109.044044 760.045532 159.042084 8950.510742 159.051483 148.174652 159.063293 126.794212 159.958206 18.594219 160.049316 208.891678 200.068466 83.509331 284.097107 56.827538 284.126099 67460.5625 284.147064 902.286682 284.261841 14.349422 284.614136 51.048344 284.624756 92.19973 285.008331 41.194988 285.176147 11.118496 285.272217 25.182701 285.409607 14.79764 285.547577 20.509035 285.767914 19.941933 355.200684 281.930573 END IONS BEGIN IONS TITLE=CCMSLIB00016266163 PEPMASS=294.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fabesetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC2CCc3c(C)c4ccccc4n3C2=O)nc[nH]1 INCHI=InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20) INCHIAUX=AEKQMJRJRAHOAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266163 SCANS=2237 39.023273 60.860283 41.03907 128.145081 42.034348 212.254089 53.039246 102.918175 54.034325 1240.651611 65.038193 50.881187 67.040367 44.152637 67.054596 505.40979 68.049736 197.913589 69.057648 94.730064 77.038719 395.2276 78.033585 145.549423 80.049477 2752.93457 80.060249 16.472225 81.044014 255.2173 81.072144 40.51487 91.054161 276.68866 93.057487 243.207306 94.06498 2556.898682 94.071068 57.877186 95.060165 14785.592773 95.069092 169.143829 95.677063 17.895649 96.01487 28.759146 96.057335 158.790848 96.063866 82.991394 96.073578 38.15773 96.078331 86.212616 96.968987 13.466949 103.056152 46.337269 104.04911 255.551437 106.064491 37.335316 107.060425 242.568298 108.080536 358.088196 109.076317 167.185226 115.053795 203.483902 117.058014 58.965893 117.070526 290.128204 117.074799 12.750146 118.064552 193.663071 121.033539 22.344925 121.07589 4688.95166 121.086594 102.534828 123.06884 32.724476 123.091415 221.341034 127.054413 72.718925 128.049652 361.846252 128.061249 45.399734 129.06778 116.540245 130.065582 149.668808 135.091171 589.698059 137.070587 302.225769 143.072815 1144.906738 144.080627 6356.060059 144.093231 145.485245 145.089493 24.226707 146.096161 333.803101 149.059616 37.013229 149.070984 9806.640625 158.097137 1377.224609 163.091415 50.763836 167.072845 50.611713 167.084641 14.620574 170.096817 313.013275 172.075378 35.020668 172.11058 63.024597 180.078644 70.69516 181.087265 138.689835 182.096191 306.8992 184.10878 58.103035 198.095139 16.594763 199.101089 51.616245 200.101959 47.672947 200.109192 382.715729 212.105957 288.116028 250.123215 54.134232 261.129669 34.918873 266.164825 306.27356 276.148499 381.299133 294.160065 8225.723633 294.173737 97.063423 294.182648 41.024494 295.146851 25.572968 295.170959 57.729057 296.15918 44.009762 END IONS BEGIN IONS TITLE=CCMSLIB00016266164 PEPMASS=377.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ciprazafone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CNC1CC1)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1 INCHI=InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3 INCHIAUX=GUHPHHSNJRSHLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266164 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266164 SCANS=2238 37.007652 87.618469 39.023708 91.975494 41.038651 495.00296 42.033928 1869.707642 43.03101 102.911842 43.054699 244.26593 68.049232 47.639042 70.065056 12110.37793 70.51236 19.009968 89.03894 155.950012 98.059624 278.132965 113.015266 117.597237 125.013916 464.336884 127.01152 89.500755 138.99437 625.306824 139.003693 170.707077 140.024231 107.888771 140.988556 57.187115 150.01265 170.800598 168.021484 683.008362 213.034821 150.135483 227.050079 737.335266 244.054047 547.675232 246.051178 152.405457 262.018738 1660.860718 264.015289 605.328735 280.028748 1148.766235 280.038635 94.892448 282.025299 272.394836 END IONS BEGIN IONS TITLE=CCMSLIB00016266165 PEPMASS=431.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-00217830 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCc2c(nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc2)N1 INCHI=InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31) INCHIAUX=QGNOXTFZOLDODX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266165 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266165 SCANS=2239 39.023273 57.273773 41.025589 12.539642 41.038944 129.078934 42.034195 103.246895 44.049038 547.985291 55.054344 1441.132935 56.04948 4060.632812 56.054241 35.059502 56.060234 58.961246 57.069878 54.550388 58.064468 44.372772 68.049042 77.835335 69.069565 1095.298828 70.064819 2009.040405 83.072762 61.108936 83.61927 16.059721 84.080673 2841.657471 89.039146 45.584576 96.080307 651.330505 97.075996 136.759811 98.083656 32.654346 98.096283 27118.326172 98.107864 265.324615 98.217804 14.910007 98.814293 18.705776 98.914871 23.88175 99.093384 48.984207 105.044647 197.525574 110.094994 36.972027 112.112221 581.670532 115.057434 50.43362 123.055054 144.228546 128.060883 77.548103 129.063553 43.239635 129.069824 243.606186 131.062622 64.91523 141.070175 310.326843 142.064484 43.133766 143.086594 57.57954 147.055496 139.011993 153.070343 186.441635 154.063904 282.809387 154.07193 115.915108 155.070267 130.519562 156.080048 123.716446 165.065903 202.00647 166.068665 41.44894 167.067245 42.038448 167.073608 215.367752 168.072174 38.375275 168.080765 928.47522 169.102051 38.884678 170.095886 1052.595459 177.066711 50.873764 181.084503 64.283241 182.09906 402.04303 184.110306 184.177216 184.116272 64.045448 194.099136 33.42347 196.112411 89.566994 198.127747 416.56839 210.115494 93.821938 219.115799 67.794525 225.13826 207.904175 267.113953 60.30447 267.131195 40.098732 267.167969 19.703411 267.185608 41939.789062 267.205536 373.300568 267.662201 16.237116 267.672485 17.140503 268.14386 11.604429 268.200287 48.294662 269.167297 16.318886 269.188568 49.969456 431.236298 25.379818 435.811676 38.316608 END IONS BEGIN IONS TITLE=CCMSLIB00016266166 PEPMASS=388.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLOROPERONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCC(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2 INCHIAUX=OCXLBOACUPDBRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266166 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266166 SCANS=2240 75.022667 285.375244 94.065544 139.780914 95.028969 3290.097656 95.042374 74.912331 109.044823 386.865662 113.039787 726.590576 122.973434 64.783852 123.007179 112.769768 123.023964 58860.730469 123.037003 1754.312866 123.346031 95.724342 123.571693 11.438668 123.657921 22.729109 123.678894 21.897688 123.746712 14.581665 123.902046 51.239529 124.115257 22.478251 124.166702 30.18992 124.890785 26.228443 125.015434 23.437557 138.995255 84.058006 147.061203 146.03775 149.076416 100.065895 165.071106 27582.992188 165.083008 91.03257 165.345032 32.695374 166.635849 32.627151 207.059677 60.551083 224.084488 299.012909 226.080994 66.02813 370.133362 205.732254 371.139374 110.27903 388.145508 1199.2146 390.14035 67.246391 END IONS BEGIN IONS TITLE=CCMSLIB00016266167 PEPMASS=639.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41) INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266167 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266167 SCANS=2241 123.041725 69.698647 147.00264 62.865456 148.110138 283.261841 165.063019 47.536785 295.11026 71.279175 295.118347 87.249619 304.129181 75.237236 313.140015 65.047447 325.38269 20.842344 329.156128 107.943184 344.130493 51.618237 353.158813 121.199951 355.136627 87.57312 355.17041 48.815426 384.166992 43.28249 386.17746 90.569931 548.234558 264.439117 575.259644 2394.892334 639.258606 413.068939 END IONS BEGIN IONS TITLE=CCMSLIB00016266168 PEPMASS=617.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41) INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266168 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266168 SCANS=2242 55.017918 1879.982544 56.049236 610.018555 61.011127 149.198196 73.028503 188.008713 74.059937 463.308228 74.064987 100.894867 75.026215 75.82827 84.044067 828.164673 85.040062 156.684525 91.054466 835.344727 96.044548 165.420395 101.070992 45.102772 102.055252 70.01973 103.049721 66.319069 105.069511 117.531898 107.049133 532.945007 107.059975 54.80711 108.044739 677.417114 113.034492 33.814491 113.07058 859.467041 119.049149 401.130829 119.072151 120.935768 120.080597 388.840302 123.054543 75.024826 124.039009 121.660545 125.022621 55.973747 125.070068 79.210815 129.065948 60.615616 130.032013 68.235397 131.049179 136.413162 132.08046 55.337086 135.054169 99.689163 136.0392 1886.613403 136.075638 14487.669922 136.087906 219.643356 136.136871 26.39813 139.048172 101.253036 140.0793 56.943825 141.066193 1437.990967 141.092346 38.62912 142.061356 138.234192 145.064728 68.524567 146.09639 182.515182 147.044235 302.93158 148.075439 224.62294 148.111938 19226.080078 148.12619 134.86882 151.048386 46.038692 152.080002 33.580971 154.097656 75.660416 159.08078 43.492805 160.042191 127.351738 164.067642 84.869835 172.111908 226.836517 174.091354 307.709656 176.036224 138.826706 177.069214 702.155151 177.077576 124.261124 182.092239 144.659088 186.090637 34.600365 187.123779 64.680473 189.137924 78.867073 190.120483 51.452293 193.063278 94.555016 194.116714 338.086731 202.083633 100.902069 203.117538 77.312271 205.063812 1146.191528 205.133499 2054.028564 205.144577 115.437241 216.101486 181.571747 218.118942 101.316124 219.11264 1309.595215 229.100815 81.522408 230.080811 6552.321289 230.0979 80.532608 231.097275 42.091675 231.115158 46.507462 233.058426 426.992676 233.128036 2169.206543 241.095627 74.324066 247.108047 1445.889648 250.155289 501.153351 259.104919 196.460922 264.132477 164.0466 269.092773 72.590828 272.139923 251.98114 276.134033 600.515808 277.108398 130.03006 288.106445 60.113239 288.135345 195.764954 288.169281 103.968864 294.080353 579.291443 296.073273 19.955303 298.155487 166.949097 299.138 444.285339 301.136353 55.874039 304.129486 1860.524414 309.126862 32.978157 311.105408 4097.388672 311.172668 235.309692 313.103302 189.949829 316.165039 397.580933 332.159637 99.509209 339.170776 357.156006 340.1297 89.055733 345.166504 53.664066 350.116943 695.194275 350.125946 117.65554 351.088409 65.891594 351.099579 76.231209 351.114075 61.903252 352.167755 228.490265 362.15387 489.426849 364.147552 62.612064 368.12735 3763.237305 368.147614 134.585678 378.183441 106.091385 380.164459 858.496643 390.148804 297.720001 396.194244 260.860413 396.209534 26.215109 408.15976 1023.012878 416.195984 84.299637 417.202545 70.229721 422.208466 65.580315 444.190033 59.964611 451.23468 488.006378 461.218292 121.385712 462.202606 555.162415 479.214752 103.803757 479.228485 197.594849 486.203583 232.364685 515.215698 57.952347 515.234863 126.633156 525.218323 30.923723 526.196533 34.492596 535.267761 549.093628 543.230774 218.054153 553.276367 30.313292 557.247498 35.717628 END IONS BEGIN IONS TITLE=CCMSLIB00016266169 PEPMASS=406.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Egis-11150 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O INCHI=InChI=1S/C19H21ClFN5O2/c1-25-19(27)17(20)15(11-23-25)22-6-9-26-7-4-12(5-8-26)18-14-3-2-13(21)10-16(14)28-24-18/h2-3,10-12,22H,4-9H2,1H3 INCHIAUX=BQNLTXZVZWVEDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266169 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266169 SCANS=2243 42.032936 98.730568 54.034142 286.007446 56.049362 1060.188721 58.064175 110.376038 67.053101 267.069458 68.049431 544.155396 69.057274 2039.878296 69.063354 114.671074 79.053642 415.484314 80.04966 431.190948 81.069473 397.330597 82.064789 1436.307495 83.028877 438.357025 84.080109 295.20993 93.056412 246.800018 93.070892 143.724792 94.064682 410.089264 95.088196 113.785126 96.080887 5030.394043 98.040703 252.692581 106.065727 218.947113 108.080124 689.95459 110.096085 3576.987061 111.021545 86.180992 111.027519 101.557022 115.05632 226.215714 120.080894 328.457855 121.087326 907.289612 123.078911 104.275208 135.059799 206.926453 138.034561 487.263397 138.067688 215.907455 143.012894 148.13472 146.049561 185.671906 148.056946 161.207428 149.075378 124.570244 150.03537 634.040344 158.023926 225.014893 162.048019 567.283508 162.070465 229.356201 176.050568 359.804108 176.058823 93.268593 177.072266 65.980171 178.066055 1128.923828 184.073669 132.114883 185.063904 110.946281 186.043182 1673.937988 188.041763 90.509918 188.054321 136.804947 188.088776 86.128105 190.066635 4311.513672 202.067505 91.423141 204.08287 1634.075439 218.088303 53.033886 218.096313 193.811569 221.108612 686.966125 231.093094 121.322319 233.108139 4640.136719 233.125641 121.141327 233.14621 98.107437 247.12468 17649.005859 247.144043 86.219055 249.155807 34.604134 406.14505 971.649902 END IONS BEGIN IONS TITLE=CCMSLIB00016266170 PEPMASS=296.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TERTATOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1cccc2c1SCCC2 INCHI=InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3 INCHIAUX=HTWFXPCUFWKXOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266170 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266170 SCANS=2244 39.022778 181.6642 39.024139 50.340927 41.040199 187.655899 44.049046 88.231506 44.979328 623.908997 56.049339 1995.265503 56.05463 44.3312 57.032997 60.292507 57.069717 2144.793213 57.078026 30.25366 58.064735 144.476532 58.995129 156.756805 65.038589 55.119495 70.995148 97.403435 73.010918 71.833969 74.059769 1438.775024 77.038338 98.776352 79.053932 56.657288 91.05455 306.477081 95.048637 40.020683 97.010376 100.289047 103.052666 222.171326 103.063225 33.412663 105.069214 304.883392 107.049255 47.571548 109.010185 175.34404 115.054161 605.595093 116.055107 43.589607 120.056007 60.249058 121.010811 500.042755 123.026024 3343.512451 127.054222 54.04808 129.069138 227.572311 131.050079 352.76001 131.08577 67.828575 133.009384 45.923641 133.065262 242.940948 134.019516 477.036285 137.041122 249.217911 138.012466 102.439163 139.021759 272.935089 143.084534 90.879761 144.057358 124.59156 145.06488 318.605865 147.025955 131.509079 149.041397 1798.502441 151.021515 423.138031 159.078537 81.581474 163.022064 166.424545 163.058304 123.623306 165.03688 1824.153442 166.033646 83.107513 167.052811 405.405975 171.081299 172.714127 172.091629 102.956039 175.055786 107.789711 177.037003 1903.591309 177.073486 401.456757 179.052994 1464.452637 193.068405 1012.036011 203.053406 122.894783 205.068466 5215.167969 240.105209 2944.685547 296.166138 38.885818 END IONS BEGIN IONS TITLE=CCMSLIB00016266171 PEPMASS=366.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=metolazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C INCHI=InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) INCHIAUX=AQCHWTWZEMGIFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266171 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266171 SCANS=2245 43.016895 44.793488 79.022621 44.774143 79.978966 101.454659 89.038734 62.551785 90.033867 190.588257 98.999474 226.108856 104.050171 245.422363 105.066048 40.272331 108.983536 142.371094 115.041878 118.926178 116.048645 140.568451 123.000999 166.873352 132.04393 105.706795 132.067749 112.403938 132.087097 45.826908 134.095108 51.770153 137.982971 94.32093 144.040451 35.737629 144.044754 359.912628 150.010956 323.919769 151.018326 1249.418701 151.029358 90.912842 152.007355 31.139338 153.015579 114.365891 154.005844 151.688766 159.055481 37.645142 160.061966 341.60434 161.04599 44.353561 166.005859 48.913048 178.006699 424.482483 179.013718 1444.583618 180.013397 43.12188 181.010666 154.702133 194.001602 132.762039 196.01683 63.306675 223.013046 147.373901 223.018753 32.839142 232.979919 36.206223 258.994171 8016.75 259.010742 58.596821 259.027405 36.264843 260.991119 1128.617432 348.056976 65.707756 365.231079 23.594294 367.209473 10.753701 END IONS BEGIN IONS TITLE=CCMSLIB00016266172 PEPMASS=352.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dipivefrin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1 INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3 INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266172 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266172 SCANS=2246 35.999767 68.0336 38.016041 54.733749 39.022617 415.660767 39.026146 164.717346 41.038643 1545.890747 41.609821 21.028339 55.054752 140.399948 56.049072 149.79808 57.05685 291.296478 57.069801 33033.398438 57.078899 255.567245 57.289593 20.557573 57.294346 15.43832 57.437931 22.228903 57.504066 12.453093 57.834278 12.63578 91.054733 175.615143 107.04908 1053.319824 107.711067 21.394524 109.027946 185.477127 116.106384 155.611816 120.076782 81.834206 120.081978 229.268219 123.042961 92.22419 133.052063 142.74646 135.04393 263.722046 148.077026 242.980591 151.062561 314.078827 166.086594 1750.161987 232.135086 121.188484 250.143814 9146.123047 250.162445 115.914017 251.166 50.47076 334.200592 941.613586 END IONS BEGIN IONS TITLE=CCMSLIB00016266173 PEPMASS=431.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TTA-A8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30) INCHIAUX=OURCOVUGQRXRTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266173 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266173 SCANS=2247 41.026245 26.642776 66.046532 370.488159 67.041771 130.070404 92.049278 214.374115 93.045753 99.151093 93.057259 7273.794922 93.068893 148.168655 94.041481 554.235901 104.049454 69.240067 116.048874 174.496094 121.052261 18074.060547 121.066643 282.915863 121.70565 15.364363 122.048203 47.267769 122.408188 22.254572 122.51136 23.287157 129.068298 55.587437 130.065598 149.425079 142.065002 147.466782 143.075424 46.554153 156.08136 73.629395 168.069672 484.926758 176.033829 74.433205 182.084549 776.798828 183.091782 6154.605957 183.112183 64.476189 184.109711 24.30615 204.03154 67.62191 204.042511 61.616863 204.051407 41.05349 204.063782 53385.453125 204.080551 325.034241 204.722214 26.362377 205.050323 30.958672 205.213089 34.52914 205.268509 11.292078 205.300903 45.398102 205.336563 11.041447 205.494141 21.654579 205.571411 30.774019 205.897232 19.605694 210.102142 46.656181 211.08696 800.3526 211.101959 70.294434 221.090744 285.748138 228.113571 3621.091553 229.109604 125.540352 431.1698 156.937943 END IONS BEGIN IONS TITLE=CCMSLIB00016266174 PEPMASS=476.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1423018-12-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1 INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31) INCHIAUX=VJVDLRVFJTVWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266174 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266174 SCANS=2248 43.01778 838.219604 55.018078 1359.197998 58.994812 2577.314697 65.038948 390.997345 66.04615 3816.977295 67.053963 922.956543 69.033661 1654.547607 70.994606 673.723999 77.038635 1030.669067 83.049088 1824.584717 84.002853 1533.187866 91.054001 1858.865112 93.033623 520.653259 97.010605 9016.492188 99.005432 362.666351 99.02652 481.818024 105.070358 842.146118 107.048851 1803.01355 109.010536 2192.123291 110.018433 206032.25 110.031136 7840.258789 110.322754 506.299652 110.32917 525.654663 111.043861 972.787842 112.014122 4720.262695 115.05426 2594.037842 117.06929 698.913513 119.048523 457.043793 119.085762 1404.380005 123.025688 475.592255 125.00576 558.702881 127.021156 2567.081055 127.053703 496.646454 128.061859 1812.925537 129.069717 4866.236816 131.048721 1573.177368 131.085266 742.078857 133.065247 1592.673096 135.026108 608.83313 136.075668 5406.427246 137.042221 643.951965 141.070038 2521.745117 143.04892 4756.893066 145.064804 2550.122803 147.025375 530.360291 147.045273 417.369019 147.068344 1629.157959 147.081085 1136.147583 148.075424 7233.667969 149.04097 400.499603 152.062424 470.421753 155.0504 526.774231 157.065125 7446.554199 159.081436 745.802124 160.076263 1219.035645 161.060059 1948.78479 162.091782 19520.466797 164.107208 18253.046875 165.070328 370.039612 167.084778 548.889038 168.057327 1107.321411 169.06517 6386.969727 173.043121 841.756714 173.061539 462.583527 174.091782 1001.901611 175.058212 861.865173 175.075912 2637.20874 175.099777 740.496277 176.107513 1712.948853 178.078644 585.922852 179.08551 629.583862 181.065109 867.146057 181.102112 480.201538 182.070358 403.785492 183.080978 580.839905 184.034988 376.924103 185.040802 705.704529 185.06041 1051.736328 187.02153 1991.269897 187.07634 665.203064 189.037872 1162.263672 190.077026 503.927338 191.085602 1700.928101 193.064911 412.396515 194.072479 631.467896 195.080505 1428.487671 201.037415 5953.293945 202.045151 21309.820312 202.079636 455.078949 203.071136 1622.988159 204.040512 999.377808 205.064819 1042.877319 205.100845 748.168396 206.108185 475.217133 207.081451 1051.524048 207.115189 358.841827 209.097076 1394.248901 210.051575 562.512695 211.057022 669.888733 213.037109 901.96759 214.044556 706.823181 215.052612 1137.975098 215.071152 827.136536 215.086716 355.756378 218.073486 814.282043 219.081146 5289.284668 223.076019 406.952301 223.111404 398.215668 224.066025 499.782074 225.0737 3105.604492 226.044846 410.42572 227.053513 476.727692 228.061356 445.301605 229.032074 1063.606079 229.069168 2177.123779 230.06604 379.544037 231.04808 4734.229004 233.096451 2205.838867 234.103989 2827.575439 235.059021 702.053406 236.064682 364.536407 237.037857 499.015411 237.091003 1071.902222 238.045578 2145.69458 239.088638 1647.452637 241.092239 1951.526245 243.084732 2007.280029 244.08046 872.401611 249.073486 556.153137 251.053452 904.874756 251.10788 721.893677 252.06012 1506.562378 253.06871 40659.96875 255.064941 1484.637085 255.080948 549.31543 256.05542 638.273987 257.064514 403.680817 261.091217 717.439575 262.098785 616.138428 267.084229 6865.139648 269.079437 470.124237 271.079041 5394.578613 272.110748 7559.905762 273.057678 4249.361816 279.102051 2398.293945 285.094879 12322.895508 287.09079 401.199249 295.079712 2821.443604 313.089508 23238.869141 315.083984 846.384338 END IONS BEGIN IONS TITLE=CCMSLIB00016266175 PEPMASS=611.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fenclozine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)c1cc(C(=O)c2ccccc2)ccc1 INCHI=InChI=1S/C37H39ClN2O4/c1-28(32-13-8-14-33(27-32)36(41)31-11-6-3-7-12-31)37(42)44-26-25-43-24-23-39-19-21-40(22-20-39)35(29-9-4-2-5-10-29)30-15-17-34(38)18-16-30/h2-18,27-28,35H,19-26H2,1H3 INCHIAUX=NEBBBTQIVQBKPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266175 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266175 SCANS=2249 69.056816 42.788929 69.06942 54.069557 79.054459 37.108402 83.010307 11.118156 84.066605 122.504288 93.068771 43.57988 95.048836 39.159325 95.087578 62.559311 98.072327 26.164177 99.089035 23.990652 101.060493 44.263969 111.091896 204.121429 113.060349 41.111431 115.073753 112.588097 119.085693 25.185484 123.042107 18.846556 123.079605 61.255276 123.11763 15.350611 124.082924 47.065304 137.058884 32.762165 137.132889 17.576935 159.078094 27.399172 165.070404 1672.90271 165.077164 133.068909 166.077637 4789.961426 166.086472 34.774139 173.132004 14.534049 181.083633 25.912188 183.080338 102.836029 193.074722 263.671875 193.084625 23.471754 199.031494 38.659805 200.98996 51.702747 201.014313 21.715433 201.02652 35.841087 201.047028 16380.108398 201.059677 43.40554 201.064514 46.265659 201.146484 18.217556 202.066574 27.870819 202.384003 33.432335 203.044159 6160.659668 203.054169 104.959755 203.062668 35.371025 203.944992 16.331646 204.061264 66.112442 209.096207 41.571228 233.155212 15.857985 294.177063 13.412644 321.167847 12.561185 342.169342 26.856363 351.213623 27.254776 351.760162 13.01567 353.870514 22.38682 375.217316 11.113672 409.212402 658.76709 475.236877 13.83076 END IONS BEGIN IONS TITLE=CCMSLIB00016266176 PEPMASS=446.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ssr125329 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1 INCHI=InChI=1S/C27H37Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h6-7,16-17,19-23,26H,2-5,8-15H2,1H3 INCHIAUX=PSJNVUMNHFTSSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266176 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266176 SCANS=2250 39.02396 102.196259 41.039066 358.47818 55.054874 1193.839478 57.070705 108.650314 58.064903 104.10437 65.038994 391.946381 67.038902 69.465691 67.054153 16187.193359 67.063087 145.578232 67.493484 28.55842 69.069504 1788.651978 69.07959 59.300625 77.038696 1539.487549 77.048767 64.619957 79.054092 9923.800781 79.060471 113.015152 79.071495 58.324738 81.069862 4166.138672 81.96138 31.159668 83.085579 640.241577 91.054054 2841.818604 93.069847 18055.798828 93.083954 143.359833 95.085388 78.245323 105.070862 137.521835 107.085579 11534.592773 107.092819 178.201248 107.09745 168.074844 119.083748 89.042824 126.128044 2196.520752 126.142761 146.908112 133.100983 1477.236084 135.088303 46.760918 135.098755 150.184616 135.11673 66715.757812 135.130753 744.760132 135.143066 17.693138 135.463104 30.509356 135.732819 22.74844 135.838959 24.656549 136.636963 25.607485 163.030899 701.432983 163.040253 147.48468 169.077271 363.427917 283.124969 389.453094 446.239014 6940.414551 END IONS BEGIN IONS TITLE=CCMSLIB00016266177 PEPMASS=483.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SV2NZO0LAU [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCOc1cc2c(cc1)n(Cc1cc(OCC)c(OC)cc1)c(=O)nc2-c1ccc(C(C)C)cc1 INCHI=InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3 INCHIAUX=IIBRYYCFSIBSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266177 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266177 SCANS=2251 60.68261 84.491608 65.038734 290.014862 77.038612 1125.993164 79.053871 1756.640869 81.069817 1887.398438 91.05497 1713.186401 94.041214 4153.909668 95.050941 333.062744 105.033051 727.233215 105.07016 503.164062 106.04142 960.924927 107.047989 2564.417969 109.06459 6147.263184 119.049469 103.856224 121.064606 550.518311 122.036057 23721.060547 122.050201 298.037079 122.764114 11.712451 135.043732 754.031677 136.052322 76.73172 137.034531 482.519958 137.060043 279624.5 137.073639 15282.116211 137.194443 15.424901 137.399216 634.188293 137.665802 52.718872 137.808655 21.862648 137.905563 57.523716 138.369324 44.287548 140.309891 47.673916 164.871384 82.006424 165.091476 256850.59375 165.107269 8041.772461 165.464569 634.003479 165.472519 722.149719 165.805283 87.229744 165.835144 34.137352 165.992249 52.95504 166.079605 82.888336 166.148773 45.04496 166.217819 25.875494 166.265533 15.319663 166.278275 14.594367 166.32312 14.025691 166.363037 18.894762 166.6465 42.836956 166.734741 119.187889 166.981201 13.163043 306.165009 90.364624 333.15863 341.017792 END IONS BEGIN IONS TITLE=CCMSLIB00016266178 PEPMASS=445.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea [CCS=219.013]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F INCHI=InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32) INCHIAUX=XWWXRQIQZOTQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266178 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266178 SCANS=2252 39.02351 224.603836 41.038681 759.034912 43.054585 706.870239 55.054333 114.949165 57.069679 2973.550049 69.069077 26.786091 71.084747 522.076538 91.054245 341.773651 91.401108 21.572762 95.08754 43.534698 105.06942 1593.611328 109.044731 242.996689 116.051056 70.450638 116.143547 1409.616211 117.070015 492.120972 119.085266 5685.422363 119.096642 139.140411 121.003853 26.742397 129.049149 40.60054 130.046448 154.000336 133.101105 665.658264 133.110046 53.836113 136.056519 204.295807 139.035004 140.787903 142.043823 57.306992 143.051926 137.904694 154.045959 103.553276 156.062485 2671.063721 156.070953 57.506531 161.130875 77.891357 175.148987 3102.268311 199.06839 84.698654 234.109634 1279.395508 297.176971 94.547768 304.187531 3267.887451 305.18042 189.917923 443.334442 1716.757202 444.358398 117.835793 445.302856 535.101929 END IONS BEGIN IONS TITLE=CCMSLIB00016266179 PEPMASS=467.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea [CCS=223.203]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F INCHI=InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32) INCHIAUX=XWWXRQIQZOTQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266179 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266179 SCANS=2253 32.617016 11.0 43.017616 90.0 57.069878 113.0 75.678627 11.0 89.059486 169.0 105.323349 11.0 109.100975 78.0 337.507111 11.0 467.269287 118.577774 467.290619 293.695129 468.307129 43.0 973.691956 11.0 1135.077148 11.0 1212.705933 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266180 PEPMASS=293.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CARTEOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20) INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266180 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266180 SCANS=2254 39.01144 586.833252 41.027672 1344.381348 55.010612 3522.371826 55.019604 39.374115 56.042301 11234.109375 57.022903 41.183002 57.0271 161.617767 57.063004 9200.348633 57.068581 180.531311 57.072506 37.048702 57.627792 36.866467 58.588287 40.446239 67.049812 111.778244 74.055893 8816.793945 74.066154 132.732513 76.185585 48.550098 77.03363 308.751007 79.049751 406.798553 79.057121 88.642235 91.052063 781.910095 92.047661 244.542603 94.063858 515.729736 103.052956 771.55481 105.068512 337.180878 106.064026 190.043198 108.079315 143.628586 110.058739 933.615051 116.04882 584.859497 117.071198 243.317688 118.064514 2059.687744 119.047279 111.924866 120.079819 1000.432495 121.067322 75.838173 122.058975 9984.648438 129.070175 418.009888 130.064133 684.878906 131.048279 259.871643 132.080597 1649.450928 133.052292 963.693726 136.0755 1585.623169 142.063385 105.259872 143.03804 267.516205 144.059967 89.328423 144.078201 311.207977 146.059952 963.231201 146.096558 827.538513 148.075485 2667.650879 158.060013 1128.920288 160.038879 29.50886 160.076004 3228.108643 161.046677 695.553223 163.379715 38.048653 164.070419 9620.973633 164.081818 211.861664 174.054474 288.032166 174.091034 2982.282471 176.070938 2440.005371 187.063461 187.119827 190.086624 7177.517578 201.075562 77.051582 202.086685 16466.185547 202.103302 121.359871 220.096939 451.78717 237.12355 5314.491699 END IONS BEGIN IONS TITLE=CCMSLIB00016266181 PEPMASS=390.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brepocitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1 INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24) INCHIAUX=BUWBRTXGQRBBHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266181 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266181 SCANS=2255 42.023365 65.615585 54.026215 53.013618 55.010563 1386.193115 55.047169 606.646423 56.043011 56.225853 67.048706 128.146255 68.044739 851.0354 69.040375 52.220139 69.064568 171.09317 69.068947 58.014103 70.060471 119.166168 72.040512 177.443832 77.016045 221.753372 77.034492 212.166428 79.050652 1003.784302 80.045967 224.773605 81.041183 207.750336 81.066467 61.834896 82.06189 269.511047 83.055923 50.768009 94.037308 55.08683 94.062492 309.704041 95.045647 172.683151 95.059364 124.216286 96.041832 110.236977 96.078461 4549.091309 98.068542 101.607788 105.012672 110.327766 105.043404 68.709343 106.037971 98.38192 107.046104 71.727951 107.059662 72.000931 108.042458 77.215256 108.053673 174.152863 108.079185 540.43103 109.063309 200.139893 109.07338 59.304451 110.057487 97.635292 111.064713 123.877701 113.105881 56.131207 117.055443 50.98465 119.045685 50.839085 119.059624 74.988251 120.055206 114.037399 120.068237 68.516434 120.079414 128.285385 121.050316 97.159363 122.058456 77.321487 122.094841 106.961754 123.065575 1530.926514 123.076279 89.525627 132.054077 182.554932 133.051132 74.543625 133.062149 304.886475 133.073196 60.794521 134.060272 170.09407 135.065369 566.562744 144.056534 102.555008 145.076065 91.582947 146.071701 96.811081 147.066391 373.558411 147.091782 161.483322 148.086029 75.636497 149.082916 219.002197 149.106827 224.157822 150.077591 526.947632 150.090927 1250.281738 150.099823 119.527748 159.066803 183.36647 160.061111 62.434643 161.082291 413.58139 162.077972 199.069046 172.085846 61.074047 173.070343 50.741295 173.082382 231.682205 173.096222 56.915447 174.077148 586.937866 174.101532 49.682816 180.082611 117.968086 185.082581 136.82132 186.07872 63.943764 187.096939 88.064453 188.094681 155.334229 188.101929 51.188141 189.113403 126.981659 191.104218 876.073059 191.12149 55.979202 194.083054 51.576851 200.091812 145.922897 201.087997 59.951283 201.11351 578.596252 202.106323 52.419151 203.103104 278.435333 211.098358 80.135513 214.109512 95.90683 215.104095 52.01403 218.140976 154.513763 226.109238 88.815132 228.112045 204.030655 228.12439 293.454346 229.108429 49.478233 238.107574 71.364922 241.119232 257.046997 242.139786 191.214859 245.150513 99.450691 252.120041 57.594173 255.133606 53.582638 267.136475 98.679695 269.151367 3970.88208 270.150696 70.528534 270.159546 53.705299 272.15274 360.060455 286.177765 617.355103 299.162079 1134.994873 299.175537 89.1838 313.177307 302.98114 322.147705 516.627014 322.176147 158.881729 323.160675 449.523346 329.150208 92.787666 340.166473 84.491386 340.187744 27731.125 340.208282 209.658966 342.145264 73.00882 342.15274 88.406708 342.191681 72.690659 349.157928 791.95166 349.162323 85.962708 350.164886 187.520218 350.172455 225.768723 363.173981 280.094513 370.177734 662.385864 373.156891 254.442917 373.162109 75.140572 390.184875 33274.976562 390.20694 181.093201 END IONS BEGIN IONS TITLE=CCMSLIB00016266182 PEPMASS=423.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=875787-07-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1 INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2 INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266182 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266182 SCANS=2256 56.20351 10.372825 83.02533 164.73497 107.02774 1305.680542 116.989708 327.647339 143.005402 109547.890625 143.020218 1027.067749 143.351379 61.014915 143.358475 88.232109 143.564056 29.149923 143.772781 78.7771 143.805267 41.560917 143.817383 56.425037 144.609222 16.592365 145.002579 14109.366211 145.013702 418.676147 146.041336 28.676029 403.05777 118.477249 END IONS BEGIN IONS TITLE=CCMSLIB00016266183 PEPMASS=509.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD123319 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 INCHI=InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38) INCHIAUX=YSTVFDAKLDMYCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266183 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266183 SCANS=2257 78.040733 118.353012 91.052254 75.968765 103.051804 55.886593 105.067993 168.300934 132.0802 222.713486 133.088333 821.24585 147.104874 61.485653 148.097015 93.996552 148.111832 56165.847656 148.121017 113.543716 148.127487 350.701813 148.465637 79.016418 148.473282 56.806416 148.966904 15.605133 148.988434 38.09095 END IONS BEGIN IONS TITLE=CCMSLIB00016266184 PEPMASS=475.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R-343 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3cc4c(cc3)OC(F)(F)C(=O)N4)n2)c1 INCHI=InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30) INCHIAUX=MOXXQFNQDDSJHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266184 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266184 SCANS=2258 42.023514 90.826172 44.039288 381.57312 62.033657 109.413864 72.039879 373.583618 77.034729 225.045029 90.031837 34.642635 92.046829 106.626801 93.030319 82.531258 102.031273 25.502274 104.04776 1180.044678 105.031975 334.833038 108.042511 114.118645 117.057182 77.684212 119.036674 35.36076 119.058968 88.17173 121.076004 74.547676 122.038818 83.263344 122.061905 107.016884 129.045197 42.664993 131.060867 49.44479 132.046204 46.31456 133.069366 40.895576 135.056107 100.364464 143.060776 163.839661 146.05928 29.963076 147.055038 437.208435 147.063217 46.878086 149.051376 92.352249 150.045532 29.474781 161.030304 95.344162 161.035873 39.927162 161.051132 23.455984 163.066742 251.951019 174.065674 46.141926 175.050644 19.519438 176.061325 254.707687 179.058289 29.22666 179.290207 28.404421 181.039948 26.605291 185.030472 43.405979 186.047623 31.858093 188.059372 47.680027 204.021133 58.56559 204.057861 66.022377 206.069809 103.380058 220.053864 66.564606 222.048615 69.028061 259.062164 52.222935 292.098969 551.700195 293.081635 103.478584 307.099213 58.474861 308.094025 92.145859 309.108582 48.069618 319.085419 51.285419 320.091644 508.250214 320.098999 56.323189 321.073975 34.609272 321.10083 136.457001 322.111328 630.036072 323.093933 202.617172 323.108459 46.727924 325.086609 30.240925 327.091766 48.962509 330.101105 60.873047 332.093445 111.905632 332.11203 169.381821 335.074524 22.609056 335.087341 56.038818 336.088928 322.984467 336.118683 25.529718 336.124969 96.932877 338.084534 69.490822 338.101715 297.973297 346.09433 168.875259 348.090393 314.360535 349.077271 61.235569 349.118958 63.033733 350.103851 1535.145996 351.132843 172.133652 351.141785 64.611824 352.084503 538.218445 354.080444 25.10383 355.081238 164.841629 356.096466 808.498657 357.104553 56.174553 359.12558 663.842957 360.089661 259.321594 363.131775 57.223751 364.083496 1442.085571 365.073944 39.58112 366.082275 194.894669 366.099426 6411.181641 367.115326 40.094852 368.108002 55.473934 373.087402 43.508038 373.091492 76.447662 375.094177 145.138855 375.106018 25.579866 376.080963 223.266281 377.111603 90.602921 378.078918 72.207497 378.100861 756.067627 378.12262 37.99395 379.131287 4801.572754 383.072784 36.813381 383.084351 166.417831 384.089874 1035.281738 386.110504 156.651367 388.098602 103.889961 391.13205 924.482666 391.219849 25.316837 393.117157 33.624977 394.094238 3968.973145 394.124512 89.434464 397.090179 29.023766 398.088013 24.756905 402.081146 175.469681 404.073364 161.277069 404.078583 121.860359 404.096313 1706.513306 406.091217 21.48534 407.126129 6083.079102 408.112183 36.892807 408.152557 57.293663 410.116058 22.393011 414.098114 147.410873 416.096497 1116.441406 417.10321 45.379078 417.112549 29.168112 424.090393 110.684319 426.079407 55.918961 427.132111 4981.884766 427.152252 32.074642 427.158539 21.354225 428.103027 22.266994 428.17627 20.223276 429.141998 49.085926 435.120911 3027.474854 436.136383 33.993229 444.09082 271.47818 445.085846 30.511133 455.092499 23.000694 455.127533 1930.248413 457.118622 59.362621 475.134857 225.92395 476.131287 53.263302 END IONS BEGIN IONS TITLE=CCMSLIB00016266185 PEPMASS=497.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R-343 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3cc4c(cc3)OC(F)(F)C(=O)N4)n2)c1 INCHI=InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30) INCHIAUX=MOXXQFNQDDSJHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266185 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266185 SCANS=2259 43.007072 61.947987 153.054321 54.889484 311.144012 25.48838 317.134949 11.530857 END IONS BEGIN IONS TITLE=CCMSLIB00016266186 PEPMASS=343.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Becliconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc2c(cc1)oc(C(c1ccccc1Cl)n1ccnc1)c2 INCHI=InChI=1S/C18H12Cl2N2O/c19-13-5-6-16-12(9-13)10-17(23-16)18(22-8-7-21-11-22)14-3-1-2-4-15(14)20/h1-11,18H INCHIAUX=ZSTBJMFRJPALNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266186 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266186 SCANS=2260 24.128504 10.326022 176.061584 1126.209351 185.018967 62.570278 205.064148 1620.372559 211.032135 259.691895 212.038681 6323.140137 232.988403 24.827515 239.026367 1751.225464 240.0336 2743.183105 240.049896 130.134583 242.029083 316.036865 246.000534 127.871384 247.006668 445.378326 274.974731 64.175468 275.002167 30948.402344 275.022186 210.742767 END IONS BEGIN IONS TITLE=CCMSLIB00016266187 PEPMASS=413.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3354553 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1 INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23) INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266187 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266187 SCANS=2261 42.024181 175.443085 44.040874 34.622852 54.685814 66.576057 55.047348 127.822433 56.041969 220.260895 57.062878 131.373795 67.049217 106.360191 69.065475 24.809759 70.024147 7167.005859 79.020164 25.197157 81.042458 69.438637 82.061996 153.500046 84.077538 5109.628418 85.07296 17.180813 85.217484 12.40416 88.036057 94.026268 88.04155 82.47847 92.04628 82.996155 96.066383 66.193199 108.011299 25.913048 109.074402 152.475098 110.058937 526.330872 122.083908 39.730671 133.989899 3345.632568 136.041519 775.436584 136.083893 73.120132 141.103302 74.597908 150.103928 74.465912 162.021713 8067.442871 162.030518 38.187656 162.04657 25.030043 162.890182 12.139106 163.35817 13.582283 167.081833 426.242981 176.07753 114.305351 177.092438 50.352421 189.137756 18.188686 207.149261 89.540047 216.149414 122.919243 234.159744 996.535522 235.157562 71.892838 245.083817 21.618328 245.095276 16660.433594 245.114883 77.056488 246.091629 52.091484 246.115906 73.084618 250.155167 2062.085449 273.093079 130.172302 278.150757 979.837646 END IONS BEGIN IONS TITLE=CCMSLIB00016266188 PEPMASS=435.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3354553 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1 INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23) INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266188 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266188 SCANS=2262 84.077896 42.287174 158.024048 131.288574 300.130493 656.470703 324.101868 276.53418 330.48642 33.475231 435.166779 4202.577148 436.194214 37.081474 END IONS BEGIN IONS TITLE=CCMSLIB00016266189 PEPMASS=479.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1228690-36-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1 INCHI=InChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31) INCHIAUX=LNDDRUPAICPXIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266189 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266189 SCANS=2263 97.063225 115.539116 99.042435 92.231506 103.055115 95.846298 105.067413 144.617142 END IONS BEGIN IONS TITLE=CCMSLIB00016266190 PEPMASS=457.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1228690-36-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1 INCHI=InChI=1S/C27H24N2O5/c1-17-25(28-27(32)33-18(2)20-6-4-3-5-7-20)26(34-29-17)23-14-12-22(13-15-23)21-10-8-19(9-11-21)16-24(30)31/h3-15,18H,16H2,1-2H3,(H,28,32)(H,30,31) INCHIAUX=LNDDRUPAICPXIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266190 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266190 SCANS=2264 42.022957 259.62738 69.039536 79.186783 77.034798 2406.05249 79.050743 4281.460449 103.05249 2444.279053 105.068466 49203.878906 105.080063 508.917755 152.062164 627.610413 155.08493 775.627502 165.069962 5061.738281 167.086349 1110.426636 167.097519 108.7033 168.055756 121.997299 181.088562 149.31369 191.085922 650.120728 193.070236 69.837357 194.07576 101.932976 204.081207 126.456642 208.11409 230.158188 209.115814 112.251114 211.073624 140.359268 218.097504 1140.6604 222.091843 94.318138 235.121643 282.081055 236.109253 402.358612 237.091614 458.51828 239.070053 5942.013672 239.084366 98.650574 240.099152 86.533516 246.09111 492.916931 254.11763 594.923157 264.102264 4521.261719 264.121307 26.0 266.106812 1437.085693 281.128967 2115.659912 282.111267 399.904816 292.095367 1048.44873 293.278961 25.021442 END IONS BEGIN IONS TITLE=CCMSLIB00016266191 PEPMASS=468.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163380 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C INCHI=InChI=1S/C25H29N3O4S/c1-3-9-22-14-15-23(27-33(31,32)18-20-11-5-4-6-12-20)25(30)28(22)17-24(29)26-16-21-13-8-7-10-19(21)2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29) INCHIAUX=SKWMADYQWMMQPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266191 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266191 SCANS=2265 39.011242 157.476151 54.026608 534.442078 55.032265 141.118042 65.032883 2603.490967 68.045525 141.601013 77.034889 2490.356934 79.051025 3453.319824 81.041557 966.093079 81.053528 286.156067 88.037003 151.100464 88.469658 140.919983 91.008919 118.843918 91.024162 138.120911 91.033195 146.943985 91.039513 352.4133 91.051804 256495.625 91.063324 8594.40918 91.135857 107.160034 91.328629 782.968811 91.334534 797.086853 93.042725 122.440979 93.067635 1911.740601 95.035782 187.444931 95.057838 531.891602 103.052971 2077.820801 104.046852 115.559021 105.058083 277.276978 105.068283 79157.984375 105.080505 828.034119 106.064079 667.85791 107.059265 810.309753 108.066849 996.116699 108.079987 522.713989 109.051437 502.962769 109.076057 157.020447 117.06945 347.128815 118.064026 1832.941528 119.083458 160.579468 120.079201 705.245789 121.063866 2266.962646 121.088882 464.435944 122.096016 135.867233 123.054283 9661.158203 123.090454 2931.289795 124.075455 267.843933 125.017548 108.120911 132.079636 452.142456 133.075562 419.482971 133.087677 185.42952 134.045303 129.302475 134.093872 192.971649 135.055115 992.09436 135.091675 3009.550049 136.062515 22549.476562 136.075943 488.446106 137.08284 6162.157227 137.10643 766.333679 138.077881 1235.564697 138.111008 183.746323 141.068436 157.715103 146.06044 463.462524 148.061722 267.728729 148.076141 219.271271 149.070755 4275.729492 149.084686 184.100464 150.089081 352.744537 151.086121 6026.667969 151.101578 137.555069 152.094299 11442.550781 152.106232 278.313507 152.117691 135.812698 153.073196 135.194107 162.090424 181.089691 163.050186 1308.376709 163.08667 9414.880859 163.099655 139.117218 164.082153 286.460632 165.069916 586.253113 165.101944 19373.574219 165.118423 141.555313 166.07872 225.82634 167.085693 267.194122 169.075516 271.122009 170.062073 168.461426 177.066345 1733.875732 177.103867 185.333694 180.094177 561.114014 181.042999 237.305038 181.10231 182.732681 191.081116 1007.124939 192.089523 10158.289062 195.117218 2357.825928 196.100067 395.279358 199.053879 478.303162 200.057022 130.240402 208.112991 147.531754 209.117554 555.318298 211.052048 155.430206 212.094559 320.80481 213.102249 2709.073242 224.10701 120.833153 225.138885 1336.235107 227.154022 823.420837 228.123871 116.329742 239.049347 547.640625 239.155884 150.142441 240.052109 283.392181 240.124252 131.750275 240.161911 165.256546 241.133682 1970.667725 242.141296 6723.342285 253.135666 520.423462 255.149399 17048.058594 255.17041 271.295654 267.144806 155.830292 269.163177 411.033356 281.129059 237.664352 283.14447 12808.595703 283.158844 118.041985 289.097321 265.019592 290.103271 138.097595 299.160889 243.242905 312.173157 119.989235 313.179443 1395.865967 346.202942 270.946838 347.105835 12480.700195 349.103119 334.096405 END IONS BEGIN IONS TITLE=CCMSLIB00016266192 PEPMASS=490.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163380 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C INCHI=InChI=1S/C25H29N3O4S/c1-3-9-22-14-15-23(27-33(31,32)18-20-11-5-4-6-12-20)25(30)28(22)17-24(29)26-16-21-13-8-7-10-19(21)2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29) INCHIAUX=SKWMADYQWMMQPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266192 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266192 SCANS=2266 55.045639 116.061646 173.067383 1089.623901 185.082657 226.791428 187.084961 4963.237305 187.094681 91.313751 433.255096 24.835434 490.177338 205.233841 490.331818 43.38633 END IONS BEGIN IONS TITLE=CCMSLIB00016266193 PEPMASS=407.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SNG-1153 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCc1c2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c2c(O)cc1O INCHI=InChI=1S/C21H17F3O5/c1-10(2)3-8-13-14(25)9-15(26)16-17(27)18(28)19(29-20(13)16)11-4-6-12(7-5-11)21(22,23)24/h3-7,9,25-26,28H,8H2,1-2H3 INCHIAUX=OXHMDMVBLQNMGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266193 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266193 SCANS=2267 36.329151 42.377106 43.007072 51.391247 55.010883 976.705566 69.064583 71.331055 79.013573 330.392914 95.082603 106.860542 121.02729 48.289604 123.079773 61.304047 145.025513 291.473999 152.061829 117.298134 173.020737 976.625183 177.049667 50.233219 185.021286 40.199177 199.036545 67.42762 225.052475 293.608551 281.037384 443.504547 281.051025 153.170959 305.040375 88.488625 309.037994 75.710915 347.25882 96.356461 351.047638 13772.929688 407.110596 1699.334595 407.311127 47.015224 411.486847 11.554901 END IONS BEGIN IONS TITLE=CCMSLIB00016266194 PEPMASS=352.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GR79236 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NC4CCCC4O)ncnc32)C(O)C1O INCHI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19) INCHIAUX=GYWXTRVEUURNEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266194 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266194 SCANS=2268 41.039356 219.723999 43.018623 290.547729 55.01836 374.899414 57.033863 764.627075 57.069965 258.799683 59.049564 122.816856 61.028072 114.6483 65.038666 508.14624 67.054253 6746.678223 69.033463 337.889984 71.012894 156.905426 82.064888 174.993134 84.080589 565.987122 85.027939 426.074829 94.040367 734.423096 109.051254 106.177139 119.034943 1416.938232 121.050041 271.748016 134.05838 384.891022 136.061508 28907.667969 136.075455 346.219147 148.061813 1672.058594 160.062256 439.052521 173.081802 320.881409 185.081116 185.098007 202.093521 35.732578 202.108612 23870.931641 220.119247 44754.546875 220.137527 417.894257 221.253067 22.816856 221.271973 29.727428 352.162628 325.717651 END IONS BEGIN IONS TITLE=CCMSLIB00016266195 PEPMASS=340.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nalmefene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1 INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2 INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266195 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266195 SCANS=2269 38.015457 93.421425 39.021767 90.0 53.038574 553.02478 54.034004 261.01947 55.054367 12189.477539 55.062542 195.834442 67.054787 195.774673 79.05368 601.966797 80.049103 397.162903 81.069649 96.901283 82.065491 304.193451 84.080956 400.43515 91.055061 507.148743 93.070801 83.675964 103.054337 277.304565 105.069427 309.613098 106.065086 335.227966 107.084175 157.706512 108.081802 195.933151 117.069252 578.564392 118.040199 206.01239 118.064163 251.186234 119.071541 218.097397 121.064034 230.542267 128.060425 206.193451 129.069626 275.303223 130.064697 250.171326 131.047363 166.559097 131.070923 165.024612 132.080704 493.757996 134.097412 293.850403 136.111206 106.196106 137.059998 551.732056 141.069351 343.916779 144.08107 912.400085 146.03508 244.716248 146.059631 87.84285 146.09729 409.088989 147.043762 88.695442 148.112213 131.451965 153.070786 291.00885 155.087967 247.683044 157.087997 144.050018 158.096832 303.639648 159.042053 91.568832 161.060043 680.206726 165.071625 181.864975 166.079819 224.687027 167.084991 221.792831 169.061707 112.343513 170.097916 244.371399 171.079956 136.73439 171.104034 232.513046 173.059692 144.374054 174.060349 158.011063 175.077164 165.030548 178.078888 231.314301 179.084442 647.322266 195.081299 136.029221 197.059952 118.764938 197.096008 392.601776 199.135849 818.894409 207.115921 104.038956 210.088577 244.455063 211.073898 224.975739 212.070419 167.55069 212.08049 140.118195 213.091278 280.773346 223.076614 177.312973 223.111908 148.981842 225.079132 85.440903 225.090683 1591.489258 225.151245 74.392212 226.080765 121.87339 229.106415 130.293488 230.116257 150.704559 230.123917 115.268883 235.108429 93.500664 236.083801 113.166885 237.091187 255.257187 238.122726 178.424072 239.093933 82.12793 239.101212 88.675964 239.110916 119.324036 240.100174 139.118195 240.139862 112.549355 241.123535 253.973938 250.122192 89.001328 251.105621 527.97345 252.175369 115.41169 253.107315 193.35701 253.124023 407.50116 262.134979 77.068176 264.140533 80.58831 265.106323 102.068176 266.115265 358.562042 266.188599 67.283752 267.126007 1028.289429 268.090759 60.481186 268.132904 12762.151367 268.148895 98.392212 278.15094 96.802567 279.135345 371.157745 279.160828 93.745461 280.133667 910.773254 292.130859 62.666225 293.135925 106.802567 294.148651 368.371429 294.183685 749.889954 322.180023 51381.320312 322.201996 361.020813 340.190674 3994.787354 END IONS BEGIN IONS TITLE=CCMSLIB00016266196 PEPMASS=424.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prinomastat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)NO INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22) INCHIAUX=YKPYIPVDTNNYCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266196 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266196 SCANS=2270 41.038956 73.619453 44.050411 130.004623 50.015324 128.184219 53.038368 70.156059 67.041893 150.924393 67.055252 69.424576 70.065506 85.761086 73.010239 93.938385 76.021576 101.775078 78.033859 185.818619 82.065575 225.209656 84.043488 192.947632 84.081421 230.900513 87.025993 227.483429 88.021133 173.457687 94.0653 223.345123 95.036102 173.137665 96.04483 1008.713013 96.053078 77.136124 96.080818 1183.715088 99.055794 136.269608 100.020218 132.113464 101.041702 254.649246 102.036964 624.378906 111.025711 59.877415 113.029289 93.585564 113.040703 55.14307 114.038315 417.939606 114.053543 80.170143 114.060593 64.890717 115.054588 1507.630249 116.050064 137.14447 121.039856 320.947388 128.052551 2839.554688 129.06044 21707.271484 129.074112 56.260624 129.911453 21.097828 130.047638 64.529762 131.055862 295.068909 139.021072 66.78804 140.048767 113.538445 142.065536 1357.302612 143.082031 83.516006 144.047012 195.651688 170.060425 2502.013672 170.067703 155.528122 171.067947 15526.807617 171.081497 210.812042 186.054626 1221.775269 186.074127 63.568275 188.070251 106.583473 198.066162 1245.81311 199.075287 69.086815 217.058472 81.034454 218.031204 211.97049 226.102921 39.21933 234.021942 6140.365723 236.019424 187.649261 237.164719 17.822163 252.034424 253.780197 263.046295 48.133377 267.041565 31.421154 277.065857 94.507095 294.026367 81.124687 303.07959 324.216248 309.035187 65.674255 310.037628 53.732372 311.052887 182.864426 363.082855 4120.031738 365.078369 187.169937 424.079803 74.264503 424.099731 3498.308105 424.145599 37.394962 425.086548 49.144051 426.077301 49.062836 END IONS BEGIN IONS TITLE=CCMSLIB00016266197 PEPMASS=447.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thioproperazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3 INCHIAUX=VZYCZNZBPPHOFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266197 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266197 SCANS=2271 42.034336 815.759766 42.040417 53.214924 44.050274 147.514221 56.049759 313.172668 58.065331 262.130341 68.050346 37.544182 70.065346 26005.419922 70.075645 151.34314 71.072556 365.735962 82.06517 486.919281 83.060318 148.629196 84.08075 797.233154 84.085655 201.398087 85.075798 450.410248 86.095955 701.756287 96.080254 813.104736 97.075516 186.064651 98.084091 3270.108398 98.096191 2417.274414 98.102592 75.17292 111.092216 1740.846313 113.107491 22128.404297 113.117477 192.491272 113.661362 32.58614 114.104446 23.468634 114.887436 12.432001 124.099876 57.605061 125.107933 73.784615 127.122925 791.009216 139.122864 486.691437 141.138489 13877.869141 141.150925 147.150497 141.157669 31.443886 179.073013 146.35672 198.034943 381.730469 206.09552 58.749214 210.037781 72.414207 211.043182 271.601501 211.065903 34.865326 212.053375 1738.439331 225.060272 351.384033 230.064743 153.093475 238.069824 359.82962 239.076218 1216.410034 240.085388 185.025681 242.066895 118.856712 253.079834 86.520996 268.10257 2045.416992 276.008179 23.701931 276.017151 739.466797 278.01181 77.009209 306.047668 71.644905 307.051392 93.734558 310.136749 26.087828 319.047852 89.92984 319.057159 2149.062256 319.073273 66.280602 321.054047 215.844635 333.070587 123.177124 337.161896 64.564552 338.167572 476.604309 339.181427 39.937111 347.088654 479.862488 372.120392 31.981604 402.132721 530.671631 447.188904 6254.114746 448.721954 12.632065 END IONS BEGIN IONS TITLE=CCMSLIB00016266198 PEPMASS=466.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AHT-956 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2[nH]cc(C3C(=O)NC(=O)C3c3nc(N4CCNC5(CC5)C4)cc4ccccc34)c2ccc1 INCHI=InChI=1S/C28H27N5O2/c1-16-5-4-8-19-20(14-29-24(16)19)22-23(27(35)32-26(22)34)25-18-7-3-2-6-17(18)13-21(31-25)33-12-11-30-28(15-33)9-10-28/h2-8,13-14,22-23,29-30H,9-12,15H2,1H3,(H,32,34,35) INCHIAUX=BOVIOCJUGWHMAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266198 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266198 SCANS=2272 58.065586 49.701004 84.080925 35.76136 99.091194 65.756088 113.10733 26.977707 183.060394 779.465698 183.065781 12.99833 183.079437 59.093273 201.050049 108.666222 203.066849 7002.895996 203.080536 30.234989 204.083664 44.45142 308.055603 12.454847 376.326447 25.01343 END IONS BEGIN IONS TITLE=CCMSLIB00016266199 PEPMASS=375.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tanshinone iia sulfonic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24) INCHIAUX=UJCACMLMPLLRGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266199 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266199 SCANS=2273 248.120514 48.628239 251.069427 20.931639 266.126556 58.694534 315.030029 29.152864 329.084442 59.852371 332.035675 75.59864 342.051483 35.406582 346.050262 63.261673 357.082733 195.991852 360.064636 54.140221 375.090729 23.31024 END IONS BEGIN IONS TITLE=CCMSLIB00016266200 PEPMASS=519.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alisertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1 INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266200 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266200 SCANS=2274 83.029785 321.654114 91.05381 340.968414 97.046638 78.456535 104.048622 107.08149 109.031822 139.926117 109.044998 3656.99585 109.057816 72.999527 111.060402 1873.604858 115.054153 112.442223 123.024658 104.650558 125.039726 1802.737427 127.053612 193.841324 137.050156 351.211792 139.055283 4174.412109 150.053009 83.149094 152.049774 1068.973999 174.005783 83.519699 278.08847 154.83223 283.098358 184.006119 300.058716 1377.588135 302.047852 138.726776 309.071228 183.252609 310.044678 48.550476 311.038544 148.210907 312.103424 159.311996 313.044189 100.410385 313.055115 298.385681 315.059326 102.269409 327.057587 107.169014 328.077423 4539.455566 330.075867 999.228516 333.061462 140.369736 350.069305 328.674286 357.100677 548.626343 358.105743 696.079102 369.086761 54.066017 395.073669 98.548622 431.080658 69.701859 432.08255 226.075302 432.111389 108.721252 441.090454 70.037445 442.101471 99.181793 444.09256 185.564285 446.086761 106.365135 449.123505 74.525696 459.079346 729.524658 460.110046 1835.964966 469.088379 156.311005 470.068695 437.468048 472.065002 102.920082 475.133698 690.227478 477.09201 154.458893 477.131744 159.011139 483.148712 238.889099 484.090942 212.26622 489.094818 71.61039 490.095856 4005.993408 501.11319 12961.44043 501.142212 110.448555 502.401672 29.53245 503.091431 110.51722 504.103088 555.918274 518.966003 59.047394 519.102661 339.368561 519.123169 36439.792969 519.14563 322.443665 519.283997 47.838539 520.152649 342.217285 520.421509 49.481495 521.187195 35.009972 521.879639 28.190079 END IONS BEGIN IONS TITLE=CCMSLIB00016266201 PEPMASS=325.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=valacyclovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20) INCHIAUX=HDOVUKNUBWVHOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266201 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266201 SCANS=2275 55.054218 271.167664 72.080582 707.639832 152.056305 720.173889 152.065002 115.296059 END IONS BEGIN IONS TITLE=CCMSLIB00016266202 PEPMASS=456.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Felcisetrag [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)N1CCC(CN2CCC(CNC(=O)c3c4nc(C(C)C)[nH]c4ccc3)CC2)CC1 INCHI=InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28) INCHIAUX=MZOITCJKGUIQEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266202 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266202 SCANS=2276 42.034935 145.290451 44.049767 236.804565 69.069466 174.167572 70.065628 257.034668 81.07045 105.128418 82.065117 300.90036 83.072922 319.92453 88.039253 454.852844 96.079979 119.035469 98.096069 538.913879 102.054977 405.845612 112.113373 284.886261 114.0532 183.68457 117.044838 72.329704 124.074425 145.501846 144.068039 641.562439 154.086563 122.210983 156.101822 7366.299316 158.083725 91.983078 159.09259 360.1203 172.059647 71.648239 173.107529 90.236763 177.102448 95.044144 187.08667 7453.152344 187.096344 418.268646 188.106445 41.09354 205.096924 897.53949 239.177032 209.248947 253.190903 2139.731445 253.635925 26.194973 254.191345 160.231491 284.175323 80.163116 436.268066 91.153008 456.298187 2932.251221 460.227753 25.966187 END IONS BEGIN IONS TITLE=CCMSLIB00016266204 PEPMASS=389.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HBED [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O INCHI=InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28) INCHIAUX=GRUVVLWKPGIYEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266204 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266204 SCANS=2278 56.049988 2782.857666 102.055016 8426.344727 107.048737 4151.64502 END IONS BEGIN IONS TITLE=CCMSLIB00016266205 PEPMASS=446.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elbanizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1 INCHI=InChI=1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28) INCHIAUX=QMCHYTVPUAJEMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266205 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266205 SCANS=2279 56.050087 74.319763 70.064835 98.208183 83.059975 339.235199 94.064682 83.441002 95.060051 109.245621 97.07637 454.051727 99.093826 571.059204 107.070396 96.735649 109.075264 82.623672 111.090752 349.89743 122.08345 200.654297 136.087448 31.572222 141.069168 77.260567 147.092819 50.802071 148.085434 159.98291 149.106674 71.224571 152.061554 1354.083496 153.023331 19.496948 164.080139 218.710602 165.06958 1475.450439 166.084579 187.035431 167.085342 18036.09375 167.100494 216.042694 168.009521 23.201281 168.041931 24.938465 178.094345 61.354858 194.091919 174.547577 244.158829 45.436329 278.161652 112.691017 279.184814 627.075195 END IONS BEGIN IONS TITLE=CCMSLIB00016266206 PEPMASS=450.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=M2698 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cccc2c(NC(CN3CCC3)c3cc(C(F)(F)F)c(Cl)cc3)ncnc12 INCHI=InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29) INCHIAUX=HXAUJHZZPCBFPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266206 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266206 SCANS=2280 58.066563 77.85981 70.065178 73.21981 129.044815 107.852158 151.033234 79.094437 165.034225 116.389061 167.006256 279.834076 171.041733 110.946396 171.052597 93.673798 172.051208 370.176117 187.011536 201.34996 189.079086 65.269073 198.051331 273.20462 207.01947 150.079514 234.028793 401.048828 262.06073 2811.486816 378.043304 54.669651 393.07254 4530.06543 END IONS BEGIN IONS TITLE=CCMSLIB00016266207 PEPMASS=463.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1 INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28) INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266207 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266207 SCANS=2281 147.316986 11.0 171.220123 11.0 189.480011 11.0 191.839493 11.0 206.555756 11.0 211.003647 11.0 222.48999 11.0 260.618042 11.0 404.704102 11.0 458.516235 11.0 463.199463 37.0 479.411865 11.0 676.149597 11.0 721.229248 11.0 725.453369 11.0 747.102356 11.0 980.900452 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266208 PEPMASS=441.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1 INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28) INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266208 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266208 SCANS=2282 50.015728 106.907776 58.064976 84.624252 68.050644 116.723099 70.064926 267.062073 77.038513 3488.439453 78.034576 85.758942 82.064415 108.897575 83.070213 112.659836 95.048233 196.297165 97.07592 163.750854 98.083748 2724.70752 98.094208 29.865948 99.092201 568.737305 105.007645 33.563438 105.033371 27044.84375 105.045311 362.21286 107.366722 21.67897 109.014832 188.339401 118.06469 201.31691 124.039391 11030.617188 124.05426 44.766285 125.046364 110.526917 127.123749 103.623352 137.106064 67.495155 138.05397 211.934082 142.049744 3817.631104 146.060318 98.86898 148.075912 628.208557 150.042999 89.18441 150.055527 116.15657 151.046661 87.24971 152.033997 6241.964355 152.730103 26.802692 155.119003 177.063782 162.091553 53.540661 165.066116 5538.019043 165.078827 64.062836 170.045059 1106.75415 174.091522 94.937233 176.107407 67.38839 183.076416 12209.154297 183.092819 20.251259 184.202805 12.709486 188.107071 707.113525 203.118225 3156.168701 205.133286 633.574036 209.090363 251.988312 228.061874 36.421276 231.149475 1053.769043 256.062347 189.446716 259.142883 638.769775 319.178223 778.145508 319.195923 58.695553 410.171783 134.983459 411.175323 73.316917 423.19928 247.280487 441.213318 2656.087158 END IONS BEGIN IONS TITLE=CCMSLIB00016266209 PEPMASS=427.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Perospirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2 INCHIAUX=FBVFZWUMDDXLLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266209 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266209 SCANS=2283 42.033699 45.200623 44.013287 87.744972 44.049103 181.117325 55.054382 537.207336 56.014965 61.555397 56.049633 282.571747 58.029865 89.66629 67.054176 274.864624 69.070534 189.477539 70.064842 156.810837 72.080101 71.030365 79.054466 150.148865 81.069771 4617.853516 82.064171 153.628204 83.060356 168.941391 83.085831 818.935852 84.080482 199.403763 93.07 1073.175171 95.048965 3233.254395 95.085533 2380.817383 95.092628 25.109749 96.081337 46.999199 97.074554 194.192444 98.060074 492.365662 98.096191 1110.109497 104.048553 83.101921 108.080811 2611.637939 109.010284 335.18924 109.064613 1104.417847 109.101196 45.737091 110.059929 84.901085 110.096008 2558.866699 111.081245 79.911499 119.067154 35.542366 123.025864 203.802567 126.091957 226.780029 134.005524 156.871506 136.021027 1271.066162 136.075378 468.638367 138.091202 962.74176 144.067886 121.735588 150.023468 221.910172 150.037323 716.468506 152.016006 68.168999 154.086075 6332.489746 160.021423 73.096977 163.033188 246.253372 166.086334 7678.908203 166.097244 59.620808 167.078369 77.028915 174.036865 136.590424 177.048065 9941.511719 177.067657 151.217499 179.043839 168.159485 203.064957 716.77179 205.078125 845.291077 208.133331 4872.05127 208.144135 59.179909 209.141464 235.415131 217.064835 206.006393 220.090607 464.21521 221.910934 33.20647 251.17543 2885.210449 252.174438 86.418823 271.112976 59.37244 274.137207 133.108841 277.192596 347.960907 425.201538 550.658142 427.131958 65.29332 427.16452 59.383694 427.184937 128.287186 427.216583 29429.181641 427.240204 217.274811 427.279755 13.567065 429.031982 29.578442 429.063416 52.534081 429.199921 88.646324 429.212738 316.467468 429.822784 35.343304 END IONS BEGIN IONS TITLE=CCMSLIB00016266210 PEPMASS=354.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dioxaphetyl butyrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3 INCHIAUX=LQGIXNQCOXNCRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266210 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266210 SCANS=2284 56.049274 231.057236 77.03849 1149.803101 79.054123 1021.684998 91.053802 2043.035522 99.998039 60.461575 100.075523 3931.40332 103.054138 4984.71875 105.033554 2872.641846 105.04615 185.248566 105.069809 25800.365234 105.082535 203.072922 115.054115 4114.24707 116.063545 106.100281 117.069519 27551.398438 117.080971 201.340012 121.063599 396.607666 131.047394 337.62912 133.028381 655.863831 133.064926 1556.448853 133.10173 233.597748 145.101486 294.944855 152.060822 111.086777 161.059555 20109.925781 165.07045 773.244873 167.078522 37.260326 167.085709 762.885986 178.078827 66.41819 183.081223 133.761368 189.09082 97.895454 193.101425 251.757446 211.075516 444.141327 239.106232 4013.55542 239.129379 73.804756 267.137939 2005.779541 267.147797 188.90181 354.207794 399.424255 END IONS BEGIN IONS TITLE=CCMSLIB00016266211 PEPMASS=400.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=104970-08-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCC(O)COc2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C19H23Cl2NO4/c1-24-18-5-3-13(9-19(18)25-2)7-8-22-11-15(23)12-26-17-6-4-14(20)10-16(17)21/h3-6,9-10,15,22-23H,7-8,11-12H2,1-2H3 INCHIAUX=LHWFDNGVDKNZDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266211 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266211 SCANS=2285 44.049503 264.632324 45.034161 161.594788 55.01907 58.800819 57.034512 41.803818 65.037903 30.62414 70.065018 105.614212 77.0383 793.913025 79.054153 2864.740967 79.065125 68.507248 86.06015 256.108734 90.046463 221.591675 91.05442 991.077087 94.077332 49.329769 103.054008 2138.61792 105.069939 5186.3125 107.048653 1398.682007 115.055382 44.880047 117.069336 32.497524 118.040451 848.630005 119.049438 993.598694 120.064804 86.843727 121.064522 1799.163208 122.084412 128.503525 123.084625 54.695061 131.048157 333.356323 132.046906 28.603106 133.06424 2775.173096 133.074905 123.596214 134.072266 3181.048828 134.080872 22.333805 135.043747 2078.506348 135.055527 10.726453 135.068665 57.410839 137.060196 142.730255 139.07901 83.309761 140.938034 34.904312 149.059555 358.352875 150.067337 10646.875977 150.08168 81.124573 165.090988 27339.400391 165.106064 100.224518 165.925964 16.217783 177.093002 65.363091 194.117325 116.680847 220.134003 63.247776 248.02269 808.558594 250.021988 96.920395 400.108887 562.717651 END IONS BEGIN IONS TITLE=CCMSLIB00016266213 PEPMASS=291.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GYKI-13380 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(CC2CNC(=O)N2)cc1 INCHI=InChI=1S/C16H22N2O3/c1-20-14-7-6-11(8-12-10-17-16(19)18-12)9-15(14)21-13-4-2-3-5-13/h6-7,9,12-13H,2-5,8,10H2,1H3,(H2,17,18,19) INCHIAUX=YOFWLAASFMHLAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266213 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266213 SCANS=2287 56.048752 101.40744 69.069908 27.976372 77.038445 157.168228 79.054466 47.93531 81.068939 86.81015 85.040176 515.433594 85.047493 54.081818 89.039101 59.09272 91.053978 188.562881 94.040253 540.531311 94.04792 73.778351 103.054726 1269.697388 104.280602 16.304163 107.048653 222.676239 118.065094 121.019829 122.035965 625.693665 131.049835 258.501282 135.046127 31.21196 135.079803 75.547218 137.059586 5286.123047 137.071167 45.239449 146.037308 33.215378 149.059738 152.502975 163.075699 449.92511 177.055115 1145.584595 189.055679 51.901398 191.057358 109.557663 206.08075 403.401062 206.089462 94.901184 223.107147 556.208496 END IONS BEGIN IONS TITLE=CCMSLIB00016266214 PEPMASS=463.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DW-2282 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(C(=O)N2CCc3c2ccc(S(=O)(=O)N2CC(c4ccccc4)NC2=O)c3)cc1 INCHI=InChI=1S/C24H22N4O4S/c25-19-8-6-17(7-9-19)23(29)27-13-12-18-14-20(10-11-22(18)27)33(31,32)28-15-21(26-24(28)30)16-4-2-1-3-5-16/h1-11,14,21H,12-13,15,25H2,(H,26,30) INCHIAUX=YZBUIQWOLSBWEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266214 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266214 SCANS=2288 92.049194 256.418396 120.044342 4551.670898 120.056847 66.540558 END IONS BEGIN IONS TITLE=CCMSLIB00016266215 PEPMASS=589.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK 888 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12 INCHI=InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42) INCHIAUX=BFNKQTIJVFGCKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266215 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266215 SCANS=2289 44.52565 25.330402 68.049515 293.075043 77.038727 318.417847 91.054024 1693.242065 103.054985 214.040314 122.096405 933.380615 128.050217 47.011105 130.064941 818.499573 130.071152 104.917114 157.062103 88.085068 158.030304 79.082672 158.0448 147.001801 158.059799 130481.492188 158.074875 1474.01416 158.145584 22.414398 158.314148 74.085159 158.326462 42.521107 158.422928 218.005432 158.430603 203.185349 158.595505 17.273335 158.614258 24.318172 158.621674 20.859367 158.672562 47.586311 158.78862 35.893051 158.81781 32.875481 158.868622 41.448074 158.897491 21.885483 158.918503 11.895975 158.925201 39.650421 159.130554 42.089241 159.261978 17.273335 159.326782 15.927442 159.485275 18.366835 159.587814 17.342211 159.67189 25.517101 159.79541 17.944653 159.809509 11.173367 159.824234 21.635849 160.841125 22.774857 170.096451 92.106323 176.068863 109.938339 243.112793 2097.146729 248.110947 158.525803 249.110611 97.954247 271.107483 11016.728516 271.127625 101.809258 441.198029 102.923042 END IONS BEGIN IONS TITLE=CCMSLIB00016266216 PEPMASS=611.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK 888 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12 INCHI=InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42) INCHIAUX=BFNKQTIJVFGCKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266216 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266216 SCANS=2290 22.712172 11.0 33.736134 11.0 158.054047 127.5 158.060333 127.5 166.068237 70.0 256.385864 11.0 278.105347 105.0 293.095276 88.0 360.16275 11.0 377.121002 60.0 462.17981 279.0 464.187012 75.0 464.220856 43.0 487.190948 47.0 490.176819 74.0 557.517578 11.0 611.001587 67.0 611.098633 43.0 611.12915 98.0 611.264954 1521.426147 611.285034 95.274727 612.295105 58.0 704.389404 11.0 880.097656 11.0 908.938782 11.0 920.510132 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266217 PEPMASS=440.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tiplaxtinin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2 INCHI=InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31) INCHIAUX=ODXQFEWQSHNQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266217 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266217 SCANS=2291 91.054466 3685.007812 91.064117 99.912727 394.106567 410.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016266218 PEPMASS=455.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161478 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(C(C)=O)c2C1 INCHI=InChI=1S/C27H38N2O4/c1-3-13-28(21-16-23-22(20(2)30)9-8-10-24(23)33-19-21)14-6-7-15-29-25(31)17-27(18-26(29)32)11-4-5-12-27/h8-10,21H,3-7,11-19H2,1-2H3 INCHIAUX=CYGXHQMPEZFIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266218 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266218 SCANS=2292 43.018108 10381.455078 43.023964 169.695755 43.567471 10.07998 43.637691 14.528788 44.049038 64.642387 47.15678 13.80601 53.037968 57.658226 55.017986 72.936058 55.054699 333.217468 60.080975 80.288246 67.054108 699.456299 70.066582 97.192673 72.044922 28.604589 72.080772 1099.800171 77.04007 71.633102 79.053894 247.168991 81.069847 1799.640381 83.084938 106.142708 84.080688 106.965591 86.024239 79.918854 86.095856 27.939377 91.053856 130.870804 93.069962 124.790146 95.050789 46.100334 95.085365 1734.565063 97.101624 76.587303 98.060341 201.808746 98.096024 373.655365 103.053513 49.661018 105.069672 922.847961 107.083984 149.547607 109.064842 2824.934326 109.101303 2193.986816 109.108665 51.630943 110.095482 62.741383 110.10083 136.132141 114.127922 1359.146606 119.086708 102.535843 122.096962 60.706951 123.080536 1268.836426 123.085419 45.12178 124.112282 244.164764 126.09034 325.74292 126.130257 37.348259 129.068649 49.67804 131.048904 4002.221191 131.058762 45.04084 131.066132 26.51029 131.653336 10.144642 133.064911 4335.463379 133.087662 46.917896 134.096924 147.903381 135.079681 110.229782 140.10701 1198.488281 147.080688 241.506149 150.090851 167.9328 151.074829 99.53801 152.106796 3934.422852 152.119415 39.527843 168.101654 1682.466309 168.115204 25.788412 175.075623 9406.929688 175.091095 53.532326 176.584717 26.153252 180.101959 2258.869873 180.109344 15.123907 194.154297 161.271988 198.11232 42.43557 222.149506 5491.566895 222.16185 20.644556 223.166901 15.424473 223.176651 36.333935 234.148392 169.153671 280.925262 11.457253 281.22229 16331.243164 281.24054 102.732513 281.941193 15.132605 282.668427 10.098596 283.613586 19.97353 293.220795 80.499298 413.244476 83.385437 455.290192 10900.930664 455.319031 73.13694 456.258026 25.881365 456.892303 13.296032 END IONS BEGIN IONS TITLE=CCMSLIB00016266219 PEPMASS=575.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TELOTRISTAT ETHYL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(N)Cc1ccc(-c2cc(OC(c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1 INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35) INCHIAUX=MDSQOJYHHZBZKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266219 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266219 SCANS=2293 163.017456 306.135956 165.013977 57.471714 169.077789 39.458519 182.01329 39.334156 182.019135 46.993549 184.010742 48.251225 190.002228 40.491886 197.043823 38.382324 198.046692 21.09152 201.021759 16.181559 203.039032 117.168221 204.044861 3384.133301 204.054932 70.296722 204.061356 16.977871 204.170914 15.468107 205.037247 66.159584 206.034363 33.033379 206.041702 865.768799 206.057465 13.638414 210.012985 115.11586 212.00766 168.132965 212.017181 23.742521 219.006775 62.931984 226.019485 15.402042 232.013657 77.436165 238.072662 152.449814 273.039673 10856.589844 273.054016 127.732758 273.992981 18.67359 274.069031 51.396767 274.565247 17.137705 274.578979 18.73313 275.036865 2644.888916 275.051514 22.379194 461.126099 28.064602 462.135071 36.02103 501.142242 36.770535 535.176758 27.153055 END IONS BEGIN IONS TITLE=CCMSLIB00016266220 PEPMASS=434.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=332926-04-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1cc(Cc2ccc(F)cc2)c(O)cc1 INCHI=InChI=1S/C24H20FN3O4/c1-14-9-19(28-24(31)27-22(30)13-26-28)10-15(2)23(14)32-20-7-8-21(29)17(12-20)11-16-3-5-18(25)6-4-16/h3-10,12-13,29H,11H2,1-2H3,(H,27,30,31) INCHIAUX=HQXKNHQWCAXRDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266220 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266220 SCANS=2294 56.013474 64.33625 65.039558 222.773178 68.996429 199.203796 93.03334 129.394135 93.070404 197.423477 97.065315 197.962708 107.047745 77.203789 109.04528 412.539246 120.080353 474.469696 121.027908 126.685959 121.064568 186.138779 133.044617 131.488495 141.068802 122.839821 146.060394 127.438553 163.086578 581.485229 171.059296 306.130035 189.071945 186.634399 190.098846 117.890564 199.055084 697.527771 217.065765 481.687042 218.092484 1052.63208 339.112488 97.496437 END IONS BEGIN IONS TITLE=CCMSLIB00016266221 PEPMASS=348.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Kinetin riboside [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18) INCHIAUX=CAGLGYNQQSIUGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266221 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266221 SCANS=2295 29.142515 85.185059 45.034203 266.24408 53.038895 2137.602783 59.048985 11.612031 69.033882 454.962891 81.033539 43930.589844 81.04438 501.092102 85.028694 295.965515 119.036484 680.951538 136.061844 1600.817749 148.062027 18045.591797 149.05864 154.293518 188.094101 958.210266 188.115433 74.242683 216.088333 16795.984375 216.098221 12.980099 348.132446 98.165878 END IONS BEGIN IONS TITLE=CCMSLIB00016266222 PEPMASS=426.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Revexepride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OC(C)(C)C3)C(O)C1 INCHI=InChI=1S/C21H32ClN3O4/c1-21(2)10-15-18(23)16(22)9-14(19(15)29-21)20(27)24-11-13-5-7-25(12-17(13)26)6-4-8-28-3/h9,13,17,26H,4-8,10-12,23H2,1-3H3,(H,24,27) INCHIAUX=FOUUNSGQVBGYQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266222 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266222 SCANS=2296 44.050392 979.256165 58.064442 325.700195 70.066322 84.561966 81.058678 82.206169 94.068718 62.193733 102.091789 105.569817 108.080612 70.990097 110.096367 805.688782 168.138382 714.404602 182.000992 617.365784 186.14772 105.444588 224.047394 10154.027344 224.059906 146.326675 224.072342 112.676003 226.045685 1829.998535 237.082077 123.708298 307.120331 1460.16333 408.204102 1159.026733 426.215912 661.944397 END IONS BEGIN IONS TITLE=CCMSLIB00016266223 PEPMASS=446.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-593 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C)c(C(=O)Nc2c(C)ccc(Oc3nn4cc(NC(=O)C5CC5)nc4cc3)c2)c1 INCHI=InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31) INCHIAUX=DZFZXPPHBWCXPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266223 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266223 SCANS=2297 55.036777 18.553194 69.033096 289.705597 95.062386 128.536469 97.041733 58.522026 97.076721 345.106171 107.048332 135.451324 123.055298 1679.08728 123.063347 31.942804 134.058685 703.364685 282.106567 71.813766 332.114471 99.373131 378.168396 2338.422852 404.147614 70.738365 428.183624 1644.817139 429.174774 63.33876 446.193024 340.134827 END IONS BEGIN IONS TITLE=CCMSLIB00016266224 PEPMASS=435.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glisolamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1 INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26) INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266224 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266224 SCANS=2298 43.01783 154.195663 55.055027 466.471344 77.038773 1304.138428 77.099968 23.486071 83.085541 896.087097 90.046173 72.426865 91.05368 53.637115 95.049362 149.265549 100.112206 64.490585 102.046959 233.33786 103.053902 14654.742188 103.064217 251.76178 103.070404 98.147705 103.679466 29.281162 104.062744 360.476562 107.048386 200.270844 109.039009 135.530487 110.023262 1062.254517 119.048813 173.902771 120.080345 601.331604 121.064659 1385.829712 130.064819 4122.849121 131.060104 5446.594727 131.069046 58.495018 142.065186 81.334923 144.082504 215.686005 146.060318 236.857376 148.075439 90.12677 167.016449 10468.798828 167.034088 80.6147 169.01268 161.466797 172.075424 1659.606934 174.065521 229.512085 184.04361 795.424988 185.026794 158.208466 200.070023 484.787811 210.022171 1023.981201 227.039612 108.189407 227.048264 270.27475 245.092255 229.084747 251.049789 707.378784 275.048615 797.324158 293.059326 2020.616577 293.683655 27.7111 310.086212 449.198029 END IONS BEGIN IONS TITLE=CCMSLIB00016266225 PEPMASS=457.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glisolamide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1 INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26) INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266225 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266225 SCANS=2299 106.026314 48.050549 249.027527 21.225512 249.034225 121.392052 332.053955 49.407421 332.067871 1455.332153 332.083527 44.467823 334.061584 20.94659 358.046661 223.584412 457.150024 27.981335 457.159607 40.258141 END IONS BEGIN IONS TITLE=CCMSLIB00016266226 PEPMASS=364.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etofibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1 INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3 INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266226 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266226 SCANS=2300 41.038792 847.984253 55.018543 376.143738 69.033516 3269.547607 70.041168 477.463623 73.028511 2431.333496 78.034019 4391.782227 80.049049 1330.125244 93.033241 164.739853 99.043846 19650.363281 105.071274 258.871765 106.028755 6906.73291 106.065071 1010.017151 113.059845 9154.272461 113.067261 142.738297 114.067429 22943.417969 114.078796 230.474976 115.681259 28.293386 120.082237 108.909027 122.061432 355.210815 124.039406 25720.925781 124.050102 154.933868 124.06118 43.574352 125.48822 37.132259 129.010178 1042.575806 141.010315 975.503662 143.004471 64.851295 150.055008 5844.118652 168.06601 656.336487 169.041855 1770.882324 192.103668 45.723057 209.105255 69.078552 236.093231 707.005066 241.061783 538.815002 364.098969 247.08696 END IONS BEGIN IONS TITLE=CCMSLIB00016266227 PEPMASS=372.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nitroketoprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)OCCCCO[N+](=O)[O-])c1cc(C(=O)c2ccccc2)ccc1 INCHI=InChI=1S/C20H21NO6/c1-15(20(23)26-12-5-6-13-27-21(24)25)17-10-7-11-18(14-17)19(22)16-8-3-2-4-9-16/h2-4,7-11,14-15H,5-6,12-13H2,1H3 INCHIAUX=DRBPAHMAGAOWNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266227 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266227 SCANS=2301 55.054703 635.481506 71.049194 1122.610596 73.065689 126.468025 77.038681 4713.444824 95.049347 190.958939 103.054283 818.446899 104.024544 184.441635 104.062271 1180.246216 105.023148 94.008797 105.033485 26564.828125 105.046165 318.421173 105.083511 48.977119 105.164833 36.001759 117.069244 142.984161 121.061447 194.004105 131.048569 2121.381836 145.066559 153.547806 147.080475 564.868164 149.059921 123.479172 153.070862 117.538422 165.071167 276.285461 177.055206 1734.190063 179.086472 301.993561 181.065475 1146.23999 194.072311 458.889709 195.080246 484.950714 207.082703 166.457474 208.089127 321.965973 209.096161 4600.878906 219.101501 331.598267 222.040527 168.038574 223.073059 80.506157 223.114227 219.643921 224.068771 30.512026 224.119614 1264.921387 235.112595 59.01408 236.082275 693.553101 237.129791 334.740448 254.078537 193.56131 255.101395 503.570099 END IONS BEGIN IONS TITLE=CCMSLIB00016266228 PEPMASS=330.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dapivirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266228 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266228 SCANS=2302 39.022671 50.185295 41.038746 144.320312 52.016281 19.669678 55.028477 54.632915 56.050022 75.481354 57.044746 99.848228 63.022003 32.363663 65.037865 127.457771 69.045242 149.771973 77.03846 1045.246216 79.054016 612.02832 81.045197 229.812881 90.033173 121.931404 91.053871 6609.913086 91.064743 195.380051 93.069656 630.851685 93.0774 37.067478 102.033478 167.96611 102.043785 43.512341 103.054077 1121.13562 104.050873 73.250542 104.055489 75.546547 104.067017 99.057114 106.073502 106.441849 115.053902 678.706909 117.044235 732.015808 117.069809 1539.187866 118.06221 44.599144 119.073555 84.844559 119.085396 8027.299805 119.098442 85.264114 120.04364 47.611725 120.080994 859.651855 127.054207 65.316025 128.036469 134.629547 128.061325 901.800415 128.084564 48.30566 129.069595 159.472229 130.03981 137.596283 130.065521 693.0495 130.076614 62.865734 131.060562 135.495377 131.079193 81.576302 131.085587 144.625702 134.096085 342.120148 135.105225 528.645935 140.050049 91.490257 141.044296 47.482487 142.065033 135.80867 142.069778 83.849968 143.060669 71.785446 143.073029 716.493164 143.085037 1158.511353 143.0961 21.628319 143.109177 27.657274 144.055374 885.356323 144.080322 2543.065918 145.088181 3293.178711 145.100616 92.598053 145.108292 53.794727 146.084091 75.40374 153.047073 49.538143 154.063614 577.766174 154.074661 39.380852 155.072906 788.874634 156.055435 106.501083 156.066284 67.654755 157.057617 27.387964 157.088058 109.3088 158.096466 4981.666992 158.111588 27.538055 160.009964 37.514553 160.112167 1579.719849 160.12001 46.541946 161.108871 147.438812 168.054855 151.594086 168.069351 34.855179 168.076996 120.655014 168.081421 222.469482 170.070343 102.059715 170.073273 53.417824 170.085129 141.497498 170.096695 2565.763672 170.106033 16.732441 171.065796 82.679329 171.091675 388.898254 172.099503 2177.544678 174.071243 18.217266 179.060577 46.805824 183.093781 119.05555 185.106689 81.488113 186.112656 86.434647 187.12323 4138.697754 187.14003 20.345993 195.066498 236.08638 195.09166 171.991119 197.083023 138.326279 197.094849 247.570572 198.095383 32.322353 210.078384 57.972317 212.094788 82.149269 212.118454 753.832336 219.089752 46.560894 262.135773 91.186081 287.127411 73.170319 287.135315 50.301662 288.147003 154.551117 297.106415 29.852934 298.121094 76.328857 299.121277 36.364239 300.126587 40.194805 303.161133 90.466995 311.233124 24.731455 313.143158 530.852356 315.13678 44.761257 329.879852 21.577095 329.95932 27.215914 330.064026 25.044481 330.142365 33.462234 330.171295 28348.439453 330.192749 210.624969 330.598724 14.54864 330.96344 16.170431 331.214935 21.018829 331.393524 36.419079 331.718201 11.991698 332.166046 90.843964 END IONS BEGIN IONS TITLE=CCMSLIB00016266229 PEPMASS=360.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-02413873 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Oc2c(C)n(CS(C)(=O)=O)nc2C2CC2)cc(C)c1C#N INCHI=InChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3 INCHIAUX=QSFGZNVRVZHUGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266229 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266229 SCANS=2303 39.023109 234.663864 41.038357 370.33136 42.033653 252.409851 43.017384 73.018829 50.014809 49.177986 52.031769 36.844105 53.00209 58.68541 53.039032 209.090454 54.033237 190.753815 55.053452 213.069885 56.049656 156.037521 63.022182 79.107231 65.038536 642.082031 66.034729 153.72467 66.046066 690.144348 67.041061 270.713837 77.038269 1148.225586 78.034286 108.703224 78.045959 44.96917 79.054039 411.017761 80.048851 616.81781 81.045418 59.790836 81.057076 849.9151 82.030861 50.082176 89.037468 184.119568 91.0494 116.751579 91.054085 720.231323 92.048935 1608.625732 93.056625 3166.402588 93.067879 112.367241 94.029373 215.978439 94.053459 76.847427 94.064247 992.329712 95.022453 36.608685 95.049309 109.003128 96.042534 90.823143 102.044815 122.323105 103.053787 3327.508057 103.062775 131.670273 104.048874 785.091309 105.069695 388.759674 105.918106 25.734406 106.065506 1090.271362 106.075699 97.934097 107.05957 326.732544 108.044388 132.347046 108.080452 66.27356 109.051895 146.469757 115.054047 676.010559 116.04937 428.879791 116.062286 141.972137 117.044304 51.229176 117.056633 506.63562 117.069908 506.307251 118.052803 156.506989 119.059891 2126.591064 119.076927 65.718163 121.07518 269.925354 122.059814 72.121696 123.055832 140.814163 125.071823 35.477695 127.057228 202.604477 128.049484 130.927689 128.06189 323.228241 130.065048 3726.744873 130.074051 151.552765 131.051727 27.077623 131.064316 56.930656 132.08139 388.239441 133.075958 7086.224609 133.090591 46.745796 134.161194 24.344923 135.055618 649.456909 140.049469 88.266975 142.051788 84.140221 142.064926 247.632919 143.061859 80.407814 143.081924 130.021835 144.080429 3356.211182 144.090118 27.311363 144.098099 32.264965 148.073181 46.60001 149.070404 204.082642 149.074631 54.430328 152.062042 58.254765 154.065735 292.576813 156.04155 47.705406 156.066895 143.283142 156.079697 321.484497 158.060333 251.203583 158.070831 405.786438 158.094574 135.867371 160.078491 168.142426 168.066956 49.784378 168.080582 243.953079 169.07402 148.809402 170.059311 191.885162 170.095535 162.554291 172.075974 198.729187 179.054764 33.315651 179.083649 44.649269 181.083206 68.948822 182.083755 58.988716 182.096207 161.58197 183.070129 67.946732 184.074768 335.663483 194.096558 113.955177 195.068298 123.822609 196.076706 140.608978 196.100281 188.846985 197.069138 81.070625 198.091721 208.267822 198.108063 74.905807 199.084793 128.009415 204.074951 72.124428 206.082932 93.616455 207.069931 39.510162 209.069107 40.071186 210.074677 34.185078 210.090759 182.668457 211.087326 647.193054 211.098389 174.333847 211.122467 417.716888 220.069473 27.128778 220.099884 97.38179 222.091858 75.603157 223.086502 121.891243 223.12262 92.8647 224.077454 199.60466 224.085114 59.441257 224.093079 322.7229 235.082123 56.855709 236.093445 109.228561 236.120163 42.883369 237.084778 34.789207 238.097961 742.126465 239.117889 226.046402 240.123947 49.913059 247.108429 40.297737 250.09758 243.682907 251.107666 83.337975 251.117935 24.792437 252.111786 133.902054 252.149109 85.596817 253.135178 132.16951 263.117828 67.114174 264.113434 697.99115 280.12558 113.723473 280.144379 17612.697266 280.163849 144.009201 END IONS BEGIN IONS TITLE=CCMSLIB00016266230 PEPMASS=293.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MSX-122 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1 INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22) INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266230 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266230 SCANS=2304 52.018276 112.951241 53.013462 152.010178 54.033089 86.842735 69.04435 207.968979 77.038483 891.225037 79.02887 7030.008301 79.038147 64.484718 79.052818 73.37381 80.027634 104.476402 80.037247 579.238586 91.053841 1646.395752 93.068909 530.911743 96.054939 645.606079 97.03949 693.377808 102.045303 170.180252 103.054008 1969.234619 103.065941 63.465088 106.039726 1712.550781 108.055435 2997.059814 118.065514 484.933319 119.072701 3105.473389 119.085777 29.668715 120.055992 316.224762 128.04866 470.222412 144.080521 152.937775 156.079163 118.170532 158.069382 85.926842 169.074356 156.587173 171.091171 401.716614 181.080414 107.611649 183.078781 648.003906 196.086441 97.653175 197.093063 378.157654 198.102707 11219.658203 199.743698 13.580426 END IONS BEGIN IONS TITLE=CCMSLIB00016266231 PEPMASS=433.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04995274 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1 INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2 INCHIAUX=WLLOFQROROXOMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266231 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266231 SCANS=2305 24.961166 61.193233 33.277187 66.267105 34.909752 86.956276 39.022766 234.454422 41.03841 853.727905 42.033825 258.326263 43.01775 856.639954 43.054352 256.25885 44.049442 375.710938 54.046074 61.079514 55.017647 484.731079 55.054001 360.355286 56.049065 439.679962 57.069695 580.522339 58.06543 334.805908 63.07922 30.904758 65.037605 128.760208 67.053963 3936.088379 67.696243 35.225166 68.049431 331.021118 68.965889 67.816864 69.033058 842.861267 69.069832 3023.224609 70.065346 268.125031 71.049126 179.201538 71.084465 63.417549 72.044441 419.678223 73.027412 291.993866 77.037918 269.49942 79.053719 1291.615479 80.049522 196.345215 81.069283 664.362854 82.064911 2378.956543 82.072227 198.97403 83.04847 306.192078 83.08522 212.4151 84.080292 301.223572 87.043869 4542.516602 88.586456 54.39323 89.989319 61.728218 91.053543 109.304695 93.057968 141.398331 93.070023 166.105194 94.064423 305.08786 95.048874 333.56604 95.086494 101.792313 96.042755 100.491577 96.08017 1383.391235 97.064735 4846.339844 98.012527 48.131275 98.057243 158.991257 98.096321 21206.107422 98.108109 30.800508 98.39093 26.685835 98.881844 29.880283 99.07975 177.288849 99.237457 18.249519 100.112564 115.770454 106.064705 153.567337 107.074432 100.369606 107.084801 64.768044 108.081215 730.441406 109.064316 145.303345 110.059158 236.413116 110.096092 946.739075 112.111771 669.084717 115.076317 439.573334 115.085228 20.160824 119.086517 66.129578 120.080559 171.006546 122.096161 438.720001 124.07579 214.291428 124.111519 583.85376 125.083298 1158.287964 128.106873 214.448486 135.10463 192.916351 136.039154 61.834866 136.110931 218.100845 138.125122 297.817078 140.106491 707.404236 150.12886 378.791199 152.107239 125.214134 152.145386 147.145233 153.119202 31.330442 158.117523 374.207153 162.133698 36.674599 164.144073 553.792053 166.123215 548.198486 166.159744 368.907623 179.130447 22.111763 180.137344 87.002525 182.153412 76.884041 192.139008 96.103363 194.138367 30.387306 194.154068 7798.668945 194.173004 33.418224 195.238876 19.202398 206.683731 28.099333 210.149429 121.83989 211.925415 19.981133 212.119965 23.808815 212.164841 58527.445312 212.174866 26.621979 212.181915 686.960632 212.27948 17.396244 212.588806 84.381325 212.597763 100.461319 212.756348 31.369246 213.199692 51.380375 213.944687 20.708336 331.165802 203.184967 345.180634 265.646667 385.201263 57.73621 386.217163 114.240273 415.222961 6342.044922 417.651001 20.145374 433.233673 4468.742188 433.260376 158.572327 433.344879 54.089809 END IONS BEGIN IONS TITLE=CCMSLIB00016266232 PEPMASS=387.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Axitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1ccccc1Sc1cc2c(cc1)c(C=Cc1ccccn1)n[nH]2 INCHI=InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26) INCHIAUX=RITAVMQDGBJQJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266232 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266232 SCANS=2306 104.048721 245.695786 201.391449 10.378191 277.803436 10.378191 300.083099 194.078735 356.085907 808.634033 667.933716 11.0 893.988281 10.378191 1094.06189 10.621809 1205.220703 10.756383 END IONS BEGIN IONS TITLE=CCMSLIB00016266233 PEPMASS=460.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cerivastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32) INCHIAUX=SEERZIQQUAZTOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266233 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266233 SCANS=2307 45.033546 22.344875 71.012054 109.12645 73.063927 72.911896 170.09584 77.304283 264.116791 125.031357 270.165649 42.253296 280.149109 318.154816 282.131378 103.3452 282.164948 167.218445 283.171021 77.062309 286.159973 170.66658 287.167206 91.204277 296.178131 106.166443 299.170166 49.416584 300.177063 94.21698 311.165833 102.468918 312.177826 312.038147 313.177368 66.461372 314.154968 1223.269165 314.189819 140.395325 314.196045 118.713516 324.17453 363.988586 326.156891 71.501274 326.191956 425.51886 340.207947 506.897522 340.220215 21.455082 342.190277 185.388046 350.191803 145.594009 354.218262 46.23724 354.229034 48.005009 356.201355 8739.25 356.225433 94.648666 357.949585 28.574343 372.233826 378.953979 382.214966 71.351105 398.247223 431.585236 400.227325 8740.546875 400.256134 121.656891 414.209259 56.545841 428.223206 394.318146 430.234619 52.16927 442.242218 194.191299 459.88443 34.774971 460.24942 44824.273438 460.274994 670.043518 460.279144 43.872337 460.881622 14.214567 461.05481 34.413818 461.459106 12.963651 461.682312 42.611156 461.763 19.87689 462.144745 35.751835 462.351105 23.235947 463.580841 26.294868 464.268799 18.318729 END IONS BEGIN IONS TITLE=CCMSLIB00016266234 PEPMASS=329.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=875051-72-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1nc(N)c(-c2c(Cl)c(Cl)cc(Cl)c2)cc1 INCHI=InChI=1S/C13H10Cl3N3O/c1-18-13(20)10-3-2-7(12(17)19-10)8-4-6(14)5-9(15)11(8)16/h2-5H,1H3,(H2,17,19)(H,18,20) INCHIAUX=HPIUHDCRVYDAEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266234 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266234 SCANS=2308 67.054855 50.483467 165.043381 222.234772 172.999893 73.11116 174.01004 1255.155518 176.007156 45.754791 184.978836 44.5509 195.97464 44.291668 200.012466 238.666382 207.972549 370.232269 208.980392 476.445404 209.969925 20.468515 210.975845 114.394623 216.937103 299.727051 234.982666 238.870987 235.990219 6652.032227 236.007217 100.299423 237.925003 13.417441 241.043808 22.063745 243.948196 391.993713 270.959106 10690.75293 270.969635 88.934013 270.981628 55.748844 270.999359 13.257086 272.955872 2359.638916 284.975464 136.555389 288.969391 24.942528 298.953033 253.859085 300.95047 92.348793 311.986176 2434.432861 329.991943 26.033854 329.998108 162.16893 331.992462 66.713013 435.857422 10.491996 END IONS BEGIN IONS TITLE=CCMSLIB00016266235 PEPMASS=302.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PENTAQUINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(NCCCCCNC(C)C)c2ncccc2c1 INCHI=InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3 INCHIAUX=VKXQZROIIKPELG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266235 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266235 SCANS=2309 39.0228 48.855877 41.040665 57.740784 69.070457 206.092911 72.080956 92.180298 86.096466 1120.829834 86.108452 66.405869 117.056763 59.705864 128.144562 595.47937 132.070786 64.647552 143.060974 58.09631 144.067749 136.154175 145.076584 278.342987 159.068008 115.547112 160.063309 132.945099 160.078476 45.738537 172.060623 71.662567 174.080063 129.438065 175.08638 284.680511 187.08577 227.357483 199.086182 57.430347 213.105392 65.204224 241.133499 708.949524 241.144241 57.051395 243.149231 1172.675415 243.171631 20.268929 END IONS BEGIN IONS TITLE=CCMSLIB00016266236 PEPMASS=393.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metaclazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CN=C(c2ccccc2Cl)c2c(ccc(Br)c2)N1C INCHI=InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3 INCHIAUX=WABYCCJHARSRBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266236 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266236 SCANS=2310 45.03426 855.011353 56.049313 177.920364 59.049088 54.883774 74.060555 74.977188 86.059219 146.959885 103.054504 52.967472 117.057831 224.715881 125.015053 690.866272 130.064514 63.459042 142.064209 51.314476 144.067871 73.689667 144.080521 228.232574 168.965881 46.982372 181.957077 52.864334 197.989914 124.361008 201.101456 71.959435 206.094299 48.562748 207.974701 152.297745 212.040604 78.602287 217.087326 92.950455 221.990311 225.615326 225.003662 54.277596 227.047928 262.073273 234.985016 96.613495 235.994476 725.246765 237.003815 181.229736 241.064804 952.142822 241.088272 60.118752 253.06665 246.018951 254.074585 280.515167 265.066376 49.495029 268.020813 183.96521 269.084625 35.583271 270.020477 97.16201 274.001984 62.986057 285.087677 414.324188 285.09256 620.209717 296.006866 152.285416 297.013947 170.917114 305.967682 384.215546 305.977722 45.231857 307.980865 108.717072 309.010345 90.784935 309.981262 61.68726 314.119141 67.777306 317.969574 61.575367 319.979492 160.007004 319.989777 134.019089 321.981354 192.348633 331.983093 716.786133 332.980103 68.262634 333.981232 314.513092 333.999969 56.438023 335.993866 91.119072 346.993622 87.307709 348.003662 397.677185 348.993561 139.659683 350.003967 89.300407 361.009918 475.71109 363.005951 237.673141 393.036774 2095.435547 395.032959 1028.529907 END IONS BEGIN IONS TITLE=CCMSLIB00016266237 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dextofisopam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1C(C)=NN=C(c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc21 INCHI=InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3 INCHIAUX=RUJBDQSFYCKFAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266237 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266237 SCANS=2311 327.143799 82.687119 339.135468 281.036804 384.20163 81.515335 END IONS BEGIN IONS TITLE=CCMSLIB00016266238 PEPMASS=438.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL41876 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1 INCHI=InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23) INCHIAUX=CYPTUCSRAKRHJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266238 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266238 SCANS=2312 43.029701 274.469208 44.049187 430.058563 55.054226 661.868835 56.049381 1042.306885 59.047131 367.434479 60.056053 905.52533 67.05407 183.681229 68.049301 162.30249 69.070175 373.995789 70.065544 289.616638 71.060516 53.697773 72.055443 2174.629639 72.065353 33.961548 79.054169 195.974838 80.04921 98.214142 81.069405 709.404968 82.064957 115.001328 84.055153 368.255249 84.060493 41.327068 84.080414 761.326843 84.087784 43.281029 85.063492 2381.434082 85.076096 74.073875 86.071251 2552.180176 94.064697 22.986996 95.060493 52.629925 95.071793 82.653679 96.080505 4687.191895 96.086433 28.749397 97.088806 84.181343 98.071281 742.97113 98.096382 14918.234375 98.103851 117.441216 98.110497 59.744225 98.115349 35.190567 99.091431 155.537659 99.502815 29.227402 111.092407 48.73835 112.086929 1420.373779 114.090942 166.769196 123.091949 706.774353 124.050446 282.378357 126.102608 1862.849121 127.110466 3022.156006 133.063828 43.433563 138.101532 140.605896 138.106247 36.055481 140.1185 11213.878906 140.127243 161.244186 140.13414 54.362682 141.110733 59.66135 147.077087 102.263031 156.113342 1439.12561 158.070526 54.600536 161.055939 133.340469 165.088287 53.404728 166.091644 38.083462 176.083786 145.547089 178.09848 54.544365 188.106506 72.862289 202.121796 41.697384 220.133514 330.445068 232.143692 423.116913 233.152054 1049.270874 246.127625 38.502377 246.160355 76.042015 262.155334 202.877548 263.151184 19.464529 263.16272 9864.645508 263.179321 67.237976 264.17981 34.947914 264.237427 30.604671 374.156128 59.534683 376.160858 32.999153 396.101715 498.540771 438.125549 10728.345703 438.151062 155.465378 439.178772 63.649651 439.849884 20.069836 440.103455 40.59203 END IONS BEGIN IONS TITLE=CCMSLIB00016266239 PEPMASS=421.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [CCS=199.558]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1 INCHI=InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3 INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266239 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266239 SCANS=2313 65.038834 63.102955 79.053818 92.766769 85.010399 475.06778 91.054306 180.530853 93.035645 60.1506 117.067696 61.819748 118.071701 100.01265 120.058014 183.885864 129.068878 40.49725 130.040588 140.611526 136.051682 302.474243 139.038345 120.387955 143.051178 135.492905 144.056824 256.241394 145.064484 1338.359619 148.051239 494.598511 154.061554 633.736206 156.054581 66.898041 158.070999 71.864891 159.078995 304.472717 160.114273 58.010986 166.062164 378.281799 172.052856 139.673645 173.058899 452.757751 175.072739 155.106598 181.031113 15.581874 181.086304 2371.594727 187.075058 121.007317 188.082962 3902.577148 189.053833 137.59053 189.091385 142.56601 189.122177 39.171574 204.076981 976.042664 219.101654 2760.56543 221.05513 53.824413 253.086975 49.043304 356.161407 186.700974 END IONS BEGIN IONS TITLE=CCMSLIB00016266240 PEPMASS=287.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CI-923 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(C)CN1CCc2c(C1)c(=O)oc1ccccc21 INCHI=InChI=1S/C17H22N2O2/c1-3-18-12(2)10-19-9-8-13-14-6-4-5-7-16(14)21-17(20)15(13)11-19/h4-7,12,18H,3,8-11H2,1-2H3 INCHIAUX=MJRICTKAEYTJAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266240 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266240 SCANS=2314 38.01545 166.975235 39.017788 85.710564 39.023354 1277.796631 39.032131 15.527138 41.026691 72.36792 41.038792 2174.470947 42.034279 3565.954102 43.041859 251.707657 43.054241 161.111313 57.056797 108.982666 58.065151 11637.021484 58.073902 85.990036 68.049843 83.828781 70.064957 7900.422363 70.069504 46.617611 70.074715 38.32914 71.072411 95.507103 72.080719 271.724396 84.081146 219.851349 86.096222 28881.980469 86.103378 225.232452 86.108139 53.806755 87.093651 200.510483 91.053658 269.463104 107.050903 94.775154 115.055573 828.086304 117.069862 461.426422 127.054611 496.922485 131.04718 84.604256 133.067688 79.625885 141.070129 414.419739 144.056198 98.210861 145.064011 1165.176392 153.069962 88.025543 154.079117 268.950378 157.064438 183.082306 159.044281 454.380737 165.070526 33.69466 171.078308 75.199265 173.059433 2992.400635 173.072815 144.793716 185.059341 520.912415 185.096695 41.739197 187.074234 418.239685 199.075684 315.492523 200.068527 424.272461 213.090607 1584.705688 240.102768 91.318985 242.117691 12472.331055 242.132965 63.06004 243.001114 24.673018 243.438675 50.540302 END IONS BEGIN IONS TITLE=CCMSLIB00016266241 PEPMASS=440.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NVP-AEW541 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1 INCHI=InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30) INCHIAUX=AECDBHGVIIRMOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266241 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266241 SCANS=2316 42.034313 160.970886 55.042583 47.487103 58.065544 122.383492 65.038528 233.46907 67.054131 388.422699 69.070396 80.082779 70.065681 368.777893 80.050484 72.873024 83.072762 184.728989 91.054352 1147.605713 91.068504 92.390457 94.063591 229.821579 96.080727 407.589844 123.104858 26.177387 124.112556 416.425171 169.064789 62.743179 196.087616 82.344681 208.076843 30.299992 223.096237 95.6315 225.077728 171.414749 226.085419 247.02417 251.093658 194.936844 253.107651 219.48996 264.137085 171.87294 291.099091 30.452297 291.123627 3508.57959 292.13205 7835.323242 292.247314 16.90242 293.121277 76.650101 317.141052 164.196198 342.14798 139.933365 349.181885 24.013885 349.190186 264.824158 383.186707 18846.542969 383.206543 129.090607 383.220703 19.827177 384.224945 15.696988 384.383392 13.020181 385.314697 13.18387 385.990143 12.036652 412.213623 395.804565 412.222717 26.548843 414.22049 62.021935 438.233032 38.036724 439.230835 28.395565 440.244904 2458.077881 END IONS BEGIN IONS TITLE=CCMSLIB00016266242 PEPMASS=496.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NBI-42902 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3 INCHIAUX=CJUWBZDJMYYRDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266242 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266242 SCANS=2317 77.037941 94.722198 91.054482 519.509399 101.019722 134.039032 103.055008 326.178009 103.06871 20.499786 107.029114 228.972504 109.044495 163.509903 115.054825 282.942169 119.071793 50.498512 120.080719 95.501251 121.046242 52.206867 121.080238 20.713266 127.016464 33.138943 127.035469 38790.746094 127.044044 66.115578 127.048752 329.75766 127.360573 10.582716 127.366928 10.430999 127.651527 27.639048 127.749718 11.693952 127.922997 10.072534 128.04953 775.910278 128.228195 22.816006 128.420349 10.810744 130.06543 51.615814 132.044312 73.476799 134.053131 41.350365 135.060394 31.121559 139.035431 35.631584 139.055588 75.717087 143.072083 25.047029 144.081665 99.130394 145.052307 66.043388 146.060059 379.864044 148.056854 20.263731 151.034897 47.99194 151.055511 123.648872 158.058807 101.493553 160.07489 133.679916 164.051346 55.838669 164.062439 101.626984 165.071182 26.160873 176.049774 114.069023 178.066727 2048.828857 180.082779 106.300652 191.074997 56.984215 192.074966 21.627321 192.082428 36.643654 206.062607 327.491394 208.076843 346.136444 214.057968 31.038397 218.060944 211.431808 220.076859 158.85498 229.081436 1414.796021 229.101517 33.501385 233.075287 58.457565 234.055649 1276.004761 234.065857 51.888714 240.093033 38.013233 245.074921 16.955656 246.109314 14.110688 250.074921 36.597366 250.103638 68.651123 251.082382 700.978638 272.093201 129.839371 278.095215 34.662212 278.102081 12.641081 282.127533 82.082466 291.100006 46.077099 294.129059 64.727699 304.095825 431.508636 306.102844 54.318439 309.112213 114.081451 310.120331 178.133057 311.126984 27.183386 321.101532 14.943685 321.108887 53.777821 332.090759 186.197693 334.104675 547.528748 335.10318 69.246605 344.088837 48.92514 352.119446 211.958038 360.085205 137.351593 365.128235 135.893219 377.111664 245.667221 408.159149 150.597488 419.138245 14.838438 436.15387 271.736237 461.14447 32.109612 461.152161 45.805454 462.153198 17.763908 465.132141 27.199392 479.137665 85.060173 479.157837 18448.957031 479.183868 92.349152 480.19104 103.844467 480.457733 13.932392 480.791718 12.263968 481.155884 63.147743 481.168762 359.498566 END IONS BEGIN IONS TITLE=CCMSLIB00016266243 PEPMASS=404.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=756813-87-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26) INCHIAUX=VNDRRWBKNSHALL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266243 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266243 SCANS=2318 80.012978 89.312157 97.040588 151.53949 108.984505 165.908264 116.04937 336.681641 117.045601 87.374794 118.02951 108.809166 126.993828 196.545151 131.060577 373.958649 132.624176 12.465263 135.05423 89.163818 142.051559 76.482323 143.059601 307.18811 144.056442 39.357895 144.960495 805.663452 146.95845 233.566467 157.065033 42.213497 158.070328 183.996262 158.079773 76.397369 159.060043 110.360168 168.054672 145.156189 171.054276 118.255463 172.955215 7704.803711 172.965454 1054.471436 172.971741 65.380745 174.952484 2260.467285 186.065033 101.100273 214.060959 5619.368164 240.039291 153.849976 386.009491 448.3909 388.007324 314.689209 END IONS BEGIN IONS TITLE=CCMSLIB00016266244 PEPMASS=521.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avagacestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30) INCHIAUX=XEAOPVUAMONVLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266244 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266244 SCANS=2319 106.047226 165.703308 110.999687 294.064026 122.041725 85.747223 126.053146 980.582886 134.040115 186.609879 139.006943 250.549026 149.051849 126.707336 150.034775 7565.245605 150.04567 171.518784 174.963318 30.500483 177.045731 30555.248047 177.852371 52.191994 178.061203 63.547234 178.070847 58.831028 178.974442 30.997871 302.091095 130.586945 END IONS BEGIN IONS TITLE=CCMSLIB00016266245 PEPMASS=542.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fasiglifam [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31) INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266245 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266245 SCANS=2320 41.039436 424.99353 57.034191 1975.868164 59.048199 205.038452 62.990124 636.945923 65.005821 2408.880127 67.00135 102.624214 78.98484 413.743195 81.000343 266.208069 85.010368 346.608063 103.022095 85.231911 121.031792 24580.4375 121.039825 138.293961 121.045891 155.044373 123.027779 436.065826 147.04277 439.936066 161.057449 85.783295 193.048065 77.889999 210.101944 303.61972 331.135986 22371.630859 331.150177 97.800858 332.165466 45.41531 332.632202 40.28677 465.17453 980.934753 END IONS BEGIN IONS TITLE=CCMSLIB00016266246 PEPMASS=488.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cgp-35949 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O INCHI=InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29) INCHIAUX=KOMGKDHFTYYZRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266246 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266246 SCANS=2321 43.018368 3962.416748 43.029087 1787.240112 104.047546 293.019531 104.060783 28.478252 105.070595 346.100494 109.065269 99.203888 111.043365 749.893677 113.014915 115.794601 117.057289 305.197937 119.047737 54.919048 123.044182 5230.225586 129.068878 106.685158 131.051117 95.943016 132.046356 96.532219 133.052673 299.871521 134.070831 167.878571 135.044418 307.78714 136.039047 52.875553 137.059982 2558.865479 140.026489 107.92952 146.057968 193.806442 147.043335 534.826111 149.058975 443.928101 151.075836 6776.29541 153.054764 294.961029 153.092392 488.280701 154.005493 324.949951 160.075119 246.479767 161.058777 243.443817 161.07074 102.712143 163.076035 372.686676 163.097763 166.685165 165.055038 1033.466431 165.091568 1648.524902 166.006287 142.302856 168.021042 368.918915 168.056183 108.328331 170.017899 92.575714 174.055634 441.43335 175.073914 545.217468 175.09845 95.094444 177.090561 1194.85022 179.069077 308.211426 181.017685 209.329025 181.029221 159.344147 182.000748 618.519775 184.01712 162.05246 188.066696 256.700165 189.07811 2785.746094 189.090271 386.584473 191.106018 153.205399 193.086563 525.950562 193.122238 4512.971191 195.101151 3126.133301 196.015686 2324.723145 196.05278 265.944519 203.069504 93.109444 203.09317 537.520264 207.101242 1051.604248 209.025665 76.752617 209.033173 84.163414 222.031342 667.449829 224.025146 300.343323 224.047928 3119.868896 226.043518 790.872864 228.03392 151.26088 231.099838 1469.894043 235.134384 502.406372 237.053879 777.590942 238.037262 740.671204 266.069061 460.551758 376.130463 164.948624 418.143036 2902.837646 END IONS BEGIN IONS TITLE=CCMSLIB00016266247 PEPMASS=510.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cgp-35949 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O INCHI=InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29) INCHIAUX=KOMGKDHFTYYZRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266247 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266247 SCANS=2322 81.069618 81.0 93.063538 96.0 118.063919 75.0 171.043396 89.0 184.036926 130.0 199.071945 93.0 214.094742 57.0 217.998016 216.75676 233.982666 12.0 257.11618 174.0 312.216675 11.0 326.394257 11.0 414.142426 81.0 417.161957 70.0 441.122253 89.0 453.13092 84.0 482.144806 190.0 482.159882 101.0 484.144928 53.0 510.147827 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266248 PEPMASS=440.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arvanil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31) INCHIAUX=QVLMCRFQGHWOPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266248 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266248 SCANS=2323 22.493349 116.0 41.038826 215.0 45.03397 297.0 47.214066 11.0 55.016949 158.0 56.058647 107.0 57.069763 149.0 57.526283 25.0 57.745678 21.0 60.772858 43.0 66.045731 87.0 67.054092 526.0 71.086761 185.0 72.04229 95.0 72.398659 11.0 77.038414 133.0 79.054649 361.0 79.7556 22.0 81.07019 772.0 82.065384 60.0 83.085831 120.0 84.07946 96.0 89.060585 122.0 91.054489 763.0 93.067741 368.0 94.040962 531.0 94.450485 15.0 95.085617 166.0 97.06424 156.0 103.054504 92.0 105.03299 104.0 107.049782 104.0 107.085533 95.0 109.06443 94.0 117.069397 48.0 117.6036 12.0 119.086197 479.0 121.102104 114.0 122.035858 2548.0 122.052841 99.0 122.78791 54.0 123.096146 29.0 125.634033 33.0 129.068878 70.0 130.078979 112.0 133.087616 109.0 133.100296 73.0 135.117355 113.0 136.886673 80.0 137.059509 19108.253906 137.069275 533.772705 137.07785 131.0 137.63559 58.0 137.690872 43.0 138.137222 45.0 138.793304 37.0 138.99321 15.0 145.100769 103.0 155.083817 74.0 159.11731 136.0 161.096649 101.0 167.874405 11.0 169.101685 103.0 171.11734 86.0 177.164902 87.0 185.131577 89.0 187.491882 11.0 214.163681 51.0 246.225479 114.0 247.036972 11.0 253.546921 11.0 383.224182 104.0 422.303833 111.0 440.314453 83.0 1271.935303 11.0 1280.58728 121.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266249 PEPMASS=499.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD7268 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2c3ncccc3ccc2)cc1 INCHI=InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3 INCHIAUX=ZJKUETLEJYCOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266249 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266249 SCANS=2324 58.030476 121.767448 74.059357 186.130066 80.053802 103.726059 98.005325 4320.43457 124.021553 143.342133 126.036293 162.034698 127.031593 923.422058 153.048431 812.423523 155.063217 989.6427 257.118591 15.726055 258.126801 43.753246 272.142731 191.774155 284.106781 210.698868 298.123383 762.9375 310.123505 136.287338 331.142029 83.79464 357.160706 128.027191 359.171356 488.952637 373.191895 2003.903198 385.193817 238.154465 401.209259 104.986969 END IONS BEGIN IONS TITLE=CCMSLIB00016266250 PEPMASS=297.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imipraminoxide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21 INCHI=InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3 INCHIAUX=QZIQORUGXBPDSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266250 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266250 SCANS=2325 39.022682 89.7006 41.037605 175.71106 42.03363 1180.567993 44.049305 783.596741 56.048782 510.314423 57.056702 1247.016235 58.06459 8404.279297 60.044514 408.526855 69.056915 108.277725 70.064316 1929.285645 70.07325 26.994352 72.080215 8851.210938 84.080223 7233.529785 85.092705 123.715187 91.053047 729.151306 100.749748 26.286428 102.070793 17.948675 102.090706 13692.323242 102.099243 128.133179 103.052399 115.388863 106.063751 231.047485 115.052734 194.924301 117.070023 74.093857 118.064156 190.336716 130.064194 489.515045 130.075745 99.322014 132.080246 107.627274 143.07251 251.120178 145.086716 135.871368 166.075226 27.373829 167.073532 202.181442 167.085419 61.061398 178.076645 46.408749 180.08223 293.186951 192.080963 197.230957 193.088577 4586.507812 194.084183 32.603313 195.104355 3007.093994 207.105911 201.338669 208.112183 7206.038574 208.131378 97.29567 208.94545 14.476212 220.111511 298.08609 234.127335 787.120361 236.143738 1723.97937 END IONS BEGIN IONS TITLE=CCMSLIB00016266251 PEPMASS=439.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=quinapril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30) INCHIAUX=JSDRRTOADPPCHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266251 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266251 SCANS=2326 42.033669 24.59864 44.049026 266.734192 45.033035 305.677734 56.04911 1247.90332 56.055317 35.79834 65.037872 33.820564 73.063828 287.601593 80.48613 14.390556 91.05349 3398.316162 91.065674 63.362038 102.054359 711.972229 115.055298 59.529095 117.046669 31.448568 117.069275 4443.827637 117.080772 33.366402 130.066162 56.437775 130.085632 2272.94873 130.092285 47.991459 132.080994 189.418884 134.09549 1001.54425 134.105408 51.358543 134.11499 21.027941 144.079559 51.643528 160.075912 55.598316 160.111893 1902.071655 162.128387 129.098267 178.085205 98.887413 206.117752 233.94516 206.153519 42.106049 234.149109 4820.632812 234.167892 30.948528 235.652557 13.308637 236.158707 17.430515 295.152527 22.708065 365.186951 175.625336 END IONS BEGIN IONS TITLE=CCMSLIB00016266252 PEPMASS=371.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=thioridazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266252 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266252 SCANS=2327 42.033718 148.577011 43.038124 77.518417 44.049252 300.480682 55.053883 785.981384 57.056015 74.177208 58.064663 3499.557861 67.053261 341.975006 69.070007 243.638947 70.06459 3799.192871 70.773651 20.630117 81.069893 71.557495 83.072365 88.757874 83.084656 108.060822 84.080193 673.607056 84.628998 11.515017 95.084915 146.827103 96.0812 288.49295 98.096001 32535.302734 98.106827 241.267502 98.112846 17.981197 99.033157 33.788773 99.092995 73.380264 99.257561 18.746433 99.420151 13.034179 100.027573 13.159515 126.085365 18.410557 126.127419 15125.155273 126.141487 132.846451 126.241989 25.422083 127.122498 47.090767 127.125137 66.151115 127.359734 18.436087 179.075684 31.032135 210.038239 67.022072 211.042892 103.052734 212.055328 98.922859 226.067429 292.772827 226.079376 69.359459 230.010284 58.659904 243.015823 42.586933 245.031082 200.97493 258.040497 1977.696167 260.034851 97.824036 324.165405 399.253326 324.187622 49.390137 356.136353 40.280697 371.161011 1280.065186 372.166901 59.88932 END IONS BEGIN IONS TITLE=CCMSLIB00016266253 PEPMASS=661.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R116031 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)CN2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccccc4)C3)CC2)c(C)ccc1 INCHI=InChI=1S/C35H38F6N4O2/c1-23-7-6-8-24(2)32(23)42-31(46)22-43-13-15-44(16-14-43)29-11-12-45(30(21-29)17-25-9-4-3-5-10-25)33(47)26-18-27(34(36,37)38)20-28(19-26)35(39,40)41/h3-10,18-20,29-30H,11-17,21-22H2,1-2H3,(H,42,46) INCHIAUX=KHOXGPDKCIQOOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266253 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266253 SCANS=2328 43.017235 84.61721 44.048996 167.28093 55.01704 162.629242 55.054295 325.10965 56.048901 463.91748 56.441326 10.208735 70.064369 1688.382446 82.064751 1239.963501 83.059639 278.03006 84.067772 418.557556 91.053551 6260.834473 91.064926 88.665833 91.760551 19.52298 96.079758 146.823822 97.062393 80.482826 97.075508 2344.048584 98.083511 17383.523438 98.093819 148.225281 98.175812 16.213118 99.082344 192.300934 100.074524 78.801605 101.107727 1009.705994 105.036026 86.029297 107.073425 235.135345 108.080826 466.796265 110.096123 191.909729 111.091522 252.285843 115.05336 836.712585 117.069099 692.490967 120.080956 260.51358 121.064034 1187.848022 121.100578 34.001518 122.096161 521.190186 123.040184 82.612679 123.080627 38.315594 124.100479 259.926788 127.052795 89.618935 128.059952 228.371964 129.069031 5418.59668 129.082565 73.757401 130.063156 23.400213 131.071762 74.728676 131.085144 3661.559082 132.080612 2139.535889 133.064407 70.562492 134.095963 344.744324 137.107422 846.212769 139.123001 1459.03479 142.078323 88.460091 142.083939 60.829453 143.084427 1126.306519 145.065186 1921.213013 145.100769 1319.528809 149.108658 363.875305 151.12323 386.925018 153.138428 6604.477051 154.07637 96.269547 155.084976 9775.367188 155.099152 172.40062 155.445557 11.620269 157.101257 3912.780029 157.109543 237.861862 158.095917 77.699669 163.123016 710.26001 164.131088 2732.348633 171.104523 156.10849 173.096191 4386.195801 173.121185 330.695465 198.128067 888.830872 205.131714 415.867645 212.144516 128.851395 213.016983 69.815399 229.171539 566.952271 240.710129 34.039162 241.008255 8793.569336 241.022354 107.768364 243.184875 1031.009521 243.197495 96.626968 245.151703 87.010834 248.176025 1070.794434 251.124786 44.350956 255.185715 5362.716309 255.219971 32.488335 258.036255 155.698593 270.034363 211.559097 286.190765 67.965569 350.221649 74.579575 363.178711 28.05995 372.081818 263.454742 372.114349 55.915646 412.113129 1740.784302 414.129364 1423.636719 512.213318 8255.31543 513.246582 64.378944 661.297363 18394.464844 661.32135 657.724854 661.390198 28.695961 662.329163 143.321243 662.396057 26.265049 662.550293 31.834496 662.865784 27.817942 663.957581 29.144058 664.254089 76.821648 END IONS BEGIN IONS TITLE=CCMSLIB00016266254 PEPMASS=265.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Stilbamidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20) INCHIAUX=MMURVNDSFNJHAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266254 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266254 SCANS=2329 101.03801 103.89904 128.047928 101.776154 176.062851 212.069412 204.083633 108.231155 231.089981 1789.328369 248.118622 296.775787 END IONS BEGIN IONS TITLE=CCMSLIB00016266255 PEPMASS=403.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prednisolone acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3 INCHIAUX=LRJOMUJRLNCICJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266255 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266255 SCANS=2330 43.017715 1638.754395 53.038757 102.830269 55.017403 63.238686 55.053646 142.80986 67.055969 61.399117 69.033875 118.509064 69.069023 97.497726 71.048416 30.253723 77.038292 160.401962 79.053726 322.404358 81.070488 213.995041 83.049644 64.874573 87.044121 51.438961 91.054108 717.735596 93.069565 532.916199 95.049019 73.17646 95.085091 79.092934 97.064728 256.400604 101.022087 101.280434 103.052948 40.651897 105.069664 362.368225 107.0494 249.904755 107.084846 376.920502 109.064194 147.423386 111.080475 71.174431 116.057999 58.400303 117.069542 275.279999 119.084808 758.06842 121.064087 2821.689453 123.080208 124.811623 125.057922 69.610443 128.062408 60.65007 129.068604 260.948151 131.085541 137.166595 132.055405 263.418854 133.102051 117.703743 135.080399 513.337769 135.08989 40.385052 139.075485 103.257065 141.06778 66.786774 143.083588 179.255966 145.065582 200.523285 145.099899 320.631104 147.07991 2867.139893 147.096497 32.574146 149.095108 33.968948 154.07486 126.986305 157.101547 124.828323 158.072662 175.749893 158.088852 61.377804 159.079147 464.61264 159.114914 34.356861 161.09642 217.464539 163.075699 112.16832 165.068771 66.91906 165.090973 80.278893 167.085831 54.716667 169.099335 54.176823 170.073776 54.534023 171.081604 1142.954346 173.088974 12.232581 173.097092 1195.654663 181.104919 50.951862 185.060242 26.523142 185.092392 267.653076 187.112167 125.244865 195.074371 52.647896 195.116943 19.309254 197.0952 344.998901 199.109848 164.862091 201.091446 57.104248 208.089188 52.840786 209.09761 299.466614 211.111603 232.814697 213.093201 53.737724 218.109848 30.700718 221.129593 58.002914 222.101486 85.210632 223.110596 507.439392 224.112366 41.28233 225.128952 221.943115 235.113434 103.905701 237.124985 279.74292 239.143295 664.702026 243.116913 80.433754 247.114746 39.0947 249.125519 118.017273 251.108582 37.274628 251.150894 44.853062 256.117493 21.731398 259.115723 100.888901 263.146332 132.227432 265.159851 440.33847 274.136353 104.835373 279.172119 320.262726 283.169159 29.714535 289.158691 491.233734 307.164246 17.59786 307.170471 339.559723 325.17923 127.894157 349.179718 55.848915 END IONS BEGIN IONS TITLE=CCMSLIB00016266256 PEPMASS=377.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=desoximetasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO INCHI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3 INCHIAUX=VWVSBHGCDBMOOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266256 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266256 SCANS=2331 41.038696 84.723785 43.016933 146.812836 55.054157 439.167694 59.049629 94.861641 61.028748 38.210995 67.0541 209.316711 69.033104 40.466568 69.068878 120.276085 71.049217 45.60376 77.039047 249.955627 79.053505 252.670425 81.069649 82.024643 83.048599 243.814636 91.053825 475.017273 93.068909 233.967316 95.085251 440.675079 97.06366 147.6436 103.053772 116.205978 105.068535 661.040344 107.047852 108.556755 107.085579 389.259094 109.06514 53.07365 109.1008 854.711426 109.111816 18.871906 115.052666 45.804279 117.067978 209.14386 119.08429 622.308899 121.064392 1000.158752 121.102386 166.850128 125.059288 48.307728 128.061615 256.492126 131.084076 346.62204 132.058167 113.729019 133.099854 74.827484 135.079712 250.267456 137.093338 41.13517 141.068863 33.985817 142.07753 111.385376 143.084671 310.572601 143.092773 66.645073 145.065369 143.476654 145.100571 108.239777 147.080154 1274.699829 147.090271 113.480522 153.09137 117.574005 155.084671 87.159241 157.063507 41.256561 159.079758 368.040283 161.095551 205.61911 165.090637 45.555298 167.084106 61.525459 167.106369 160.717575 169.066269 15.686602 171.080322 1132.97876 173.099197 239.365067 183.080673 46.997299 185.095337 316.895294 187.111832 67.851311 189.092514 61.143723 192.091064 58.10001 197.096237 226.948654 197.115982 65.326653 197.132523 29.637716 204.093689 30.051804 211.106583 31.457195 211.112793 65.436043 213.087845 40.495354 213.130539 66.737099 223.110397 188.579224 224.148636 16.108448 225.126663 176.575912 226.136215 68.09922 235.109406 44.914276 235.150894 35.920784 237.127716 295.82373 239.142807 86.807114 242.125626 23.016848 245.115952 17.404043 249.125595 48.317101 261.126434 106.967697 263.138367 54.515442 263.178497 33.606915 275.137787 19.789143 277.154419 58.414478 277.162262 51.800804 279.174774 127.28186 285.166595 53.93919 288.151672 74.562096 293.186096 60.919003 303.175568 131.315186 321.187592 91.453987 339.196503 103.136246 END IONS BEGIN IONS TITLE=CCMSLIB00016266257 PEPMASS=389.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL489260 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1 INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25) INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266257 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266257 SCANS=2332 67.053673 4492.189941 77.038292 81.58416 81.06926 1025.859863 99.079353 183.1371 109.10067 8943.501953 137.096344 525.529724 155.106247 748.846558 162.037079 3068.682861 176.053223 150.776474 188.053162 174.071213 190.069199 1295.161987 207.09549 4998.083496 233.0746 1288.103638 343.183533 6547.666016 344.201904 42.123764 371.179016 636.669678 END IONS BEGIN IONS TITLE=CCMSLIB00016266258 PEPMASS=360.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pretomanid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2 INCHIAUX=ZLHZLMOSPGACSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266258 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266258 SCANS=2333 34.465107 12.686481 53.012825 36.268917 55.051598 11.493491 56.012474 22.414379 67.041496 18.989511 68.03688 41.173653 68.994095 2488.811523 71.023453 83.775208 78.045982 114.784012 81.046829 31.176537 83.028709 373.184479 85.003845 76.613274 89.038338 53.406937 97.041275 33.760597 105.068024 25.809101 109.032768 37.3717 109.044373 5459.412109 109.052444 58.83551 109.06311 72.226791 111.063805 22.678703 112.027611 18.523224 115.05378 2330.364258 115.060371 57.228016 115.073318 19.947309 117.069092 64.251968 127.035149 207.084671 127.053658 37.007767 128.061203 28.356758 133.044876 475.098755 133.065231 35.245171 135.059906 856.998535 143.059937 41.155067 145.064148 15.311501 163.052582 30.047544 163.066299 29.053831 164.070755 39.047527 174.983307 25.685841 175.018509 16.427797 175.036453 17241.320312 175.045853 34.706474 175.052597 50.047127 175.058136 20.28492 176.048599 60.227871 176.29332 18.191879 189.051071 34.730309 201.052353 2516.931885 201.978836 14.495621 213.052811 294.097351 213.065689 13.707701 214.059509 27.111618 231.063217 33.005219 296.074219 31.9065 330.068298 73.589821 331.07193 18.140678 END IONS BEGIN IONS TITLE=CCMSLIB00016266259 PEPMASS=458.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ormeloxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2 INCHI=InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3 INCHIAUX=XZEUAXYWNKYKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266259 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266259 SCANS=2334 38.01545 77.723488 39.022484 408.581238 40.017597 109.09594 41.025711 198.178986 41.038509 1054.85791 42.03344 1105.151367 42.552853 83.21817 43.041458 1572.626587 53.037918 158.984268 54.032585 114.166565 55.053757 7996.115723 55.059761 95.806892 56.04895 28768.986328 56.057941 682.77063 57.070637 108.130196 58.064438 540.135376 67.054451 85.794586 68.048889 382.238403 69.06955 5422.999512 70.064476 32358.585938 70.074196 531.710449 70.12999 93.614128 70.900223 70.642067 71.060814 136.81134 71.066734 310.763245 71.082962 165.130081 71.088196 83.77298 72.0802 1833.496948 77.037292 135.641907 79.054558 362.485168 81.068535 179.690811 83.072876 131.712479 84.080139 2722.102051 84.08844 174.864334 91.053528 14234.148438 95.049004 101.479248 96.080116 3111.42041 98.084778 59.415215 98.096207 150003.265625 98.107605 2805.373779 98.383362 206.90744 99.003387 45.328579 103.054176 125.782219 105.069008 3659.518311 114.094223 60.064468 115.055183 82.851944 117.070381 407.104065 118.072083 229.427368 119.03199 74.41729 119.084969 10983.508789 119.093819 324.45343 121.064285 125.185829 125.059547 408.085022 128.062088 887.324463 131.046936 143.671783 131.085663 195.341812 132.092651 772.321228 133.065308 51.511623 135.079407 88.61203 137.059448 2801.11084 137.067001 57.088509 137.096313 127.172913 143.084625 2491.469482 147.044113 73.841263 151.074478 535.346863 152.061813 70.924767 157.062744 48.376926 161.058762 591.013611 163.073074 64.9655 165.072433 193.36116 165.090912 2505.935059 175.0755 1279.665283 176.083099 4065.316406 179.107208 97.355087 189.089844 856.875549 195.079315 133.410675 196.088669 77.192436 197.095917 265.510712 210.065369 151.682388 211.074142 801.490417 219.141235 125.999588 221.097153 45.135063 223.112305 280.395325 225.089539 330.153442 227.07077 167.787949 227.105667 317.525635 228.086121 57.517952 229.086334 114.58419 237.093399 54.758102 238.098358 78.599281 249.125916 132.282089 255.101196 2249.248779 255.117767 68.99971 265.123657 68.636154 266.127655 44.908131 267.100891 82.404411 267.137634 5262.430176 267.15567 150.852264 294.186523 499.776093 294.203125 63.494404 295.189056 101.774803 298.14267 73.590683 326.175354 1146.671265 340.190826 210.795868 343.170074 85.620659 359.161774 153.106918 387.195435 414.30954 388.200348 125.56308 457.277405 64.408745 458.218414 105.821861 458.247101 227.996811 458.269775 75971.492188 458.295135 1112.218262 458.893005 59.158215 458.905426 122.102287 459.236267 112.834938 459.463501 56.449444 459.672058 49.551933 459.902496 68.188171 460.026184 58.704338 END IONS BEGIN IONS TITLE=CCMSLIB00016266261 PEPMASS=525.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fasiglifam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1 INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31) INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266261 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266261 SCANS=2336 37.006878 108.280769 39.022678 248.088486 41.0382 1636.247925 44.979523 189.765213 57.033314 2976.426758 59.048786 154.651764 62.989197 893.421875 65.005058 4175.063965 65.012001 77.098122 78.984421 762.385071 80.999786 393.276825 85.009758 413.261505 103.020523 200.650024 105.068451 80.665352 121.031387 31180.916016 121.044266 140.413498 122.001488 15.315373 122.068665 113.123085 123.026794 732.907715 147.042999 514.154236 178.07814 99.896194 183.11467 105.34034 195.081863 129.276825 207.063751 202.575134 210.102722 803.152344 251.141144 150.971085 331.005188 52.690315 331.137085 21622.314453 332.163483 64.861588 349.142914 81.625061 465.175262 130.082794 END IONS BEGIN IONS TITLE=CCMSLIB00016266262 PEPMASS=528.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oteseconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2 INCHIAUX=IDUYJRXRDSPPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266262 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266262 SCANS=2337 95.08493 87.655518 252.062881 1243.038086 334.093994 2028.303223 390.090759 3841.772949 417.123932 71.128342 418.106689 3181.009033 437.070679 68.334213 440.070374 81.305908 END IONS BEGIN IONS TITLE=CCMSLIB00016266263 PEPMASS=422.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prazobind [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1 INCHI=InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26) INCHIAUX=MXXRJJCMLRPJOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266263 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266263 SCANS=2338 44.049595 202.476776 51.022369 363.381104 70.064735 44.061939 76.980614 33.567802 77.038269 11703.398438 77.047691 65.256874 95.048965 854.902161 105.021782 172.231781 105.033257 45231.035156 105.045547 669.012268 105.562828 18.020542 105.633736 14.357286 105.683846 15.556224 105.765877 16.971128 105.89827 15.13206 105.966454 10.159819 106.665375 23.076115 130.065491 89.794846 148.075073 1920.147827 148.1017 39.204056 148.759872 10.728243 174.090347 326.422699 177.073013 43.058445 204.077896 82.322975 205.070465 24.71352 206.077515 41.592609 220.095352 38.196102 221.099472 208.900772 221.105453 163.218216 231.087891 303.785675 233.103577 269.125275 245.100952 117.896988 246.116287 15.785039 247.11882 3012.321533 248.100464 76.975266 248.133453 50.250599 273.131744 184.487305 274.125977 74.918022 288.064301 29.536966 288.145813 2536.622559 288.16568 32.349529 289.135193 79.1586 351.145172 555.632629 352.166473 34.832935 376.176483 1005.703674 378.157104 40.583138 379.164246 407.47113 394.187256 46159.679688 394.210815 487.810486 394.285156 12.333623 394.76178 15.808468 394.774261 49.810726 395.032196 13.307681 395.403198 14.463017 395.432373 19.172058 395.624969 16.957548 395.669739 15.287441 396.030701 27.647984 396.163208 14.052183 396.484131 23.050703 396.868317 19.983313 397.01178 11.349063 397.381134 11.71016 903.65741 30.763523 END IONS BEGIN IONS TITLE=CCMSLIB00016266264 PEPMASS=279.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Demexiptiline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCON=c1c2ccccc2ccc2ccccc12 INCHI=InChI=1S/C18H18N2O/c1-19-12-13-21-20-18-16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,19H,12-13H2,1H3 INCHIAUX=SEDQWOMFMIJKCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266264 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266264 SCANS=2339 42.033581 142.293854 44.049828 104.873688 51.022629 379.90094 58.065063 3203.427734 58.83931 18.985735 75.022377 651.262024 77.038536 1580.371094 91.052917 85.789108 95.049782 44.318798 101.038498 899.649536 105.043274 55.87495 119.046875 116.535271 129.044098 293.681305 129.055557 43.529701 151.054031 2722.876465 164.061935 84.092171 165.06723 46.20163 169.064407 118.813019 175.053146 256.076324 176.053406 164.960846 176.062149 4842.459473 177.05481 288.050781 177.830353 16.282665 178.064301 375.671906 178.072159 14.778115 178.794159 10.510341 191.085114 333.126862 201.057098 192.4664 202.064621 526.379639 203.072754 6436.691895 203.10675 21.726561 203.990952 19.647272 204.053665 73.614525 204.080795 47305.53125 204.099152 256.570618 204.45401 33.264156 204.496902 55.120186 204.505875 36.932823 204.788971 16.163321 204.907623 28.690018 205.023315 16.670368 205.072601 38.964645 205.110901 43.737377 205.573914 13.930263 206.080261 137.607635 206.098709 141.889572 217.087723 42.514812 218.094833 110.087212 222.092117 544.210144 END IONS BEGIN IONS TITLE=CCMSLIB00016266265 PEPMASS=400.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162847 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(C(=O)O)c1ccccc1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C22H16F3NO3/c23-22(24,25)18-12-10-15(11-13-18)14-6-8-17(9-7-14)20(27)26-19(21(28)29)16-4-2-1-3-5-16/h1-13,19H,(H,26,27)(H,28,29) INCHIAUX=LZUYNWWZQCJZEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266265 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266265 SCANS=2340 79.054474 1632.197144 106.065155 2983.739014 106.591171 13.591791 107.048584 465.441498 135.04454 330.206329 152.051819 187.384827 152.062073 10554.782227 152.075531 88.31057 170.050674 180.297684 201.051147 7560.712891 201.06279 136.602844 221.057678 3911.335693 239.067749 88.488586 248.930725 64.259079 249.05217 52538.558594 249.071472 477.042786 249.512314 23.771452 249.986404 38.885719 250.419739 28.212381 250.535156 36.881153 251.33342 21.550995 266.079742 184.694809 END IONS BEGIN IONS TITLE=CCMSLIB00016266266 PEPMASS=314.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arimoclomol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1 INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2 INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266266 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266266 SCANS=2341 29.286762 10.53729 41.038483 116.22374 42.033676 338.409119 44.049328 1556.985352 55.042191 223.607132 55.054058 609.164368 56.049416 1187.463745 57.056835 872.753845 66.034477 186.867661 67.05407 180.251038 69.069992 484.053009 70.064751 4913.109375 70.070335 195.995255 81.074692 97.762611 83.072411 862.794678 84.080475 40815.414062 84.092087 385.546204 84.313248 39.045696 84.346313 16.015232 84.750679 38.178043 84.827896 32.866074 85.077881 148.659149 85.093544 147.856628 86.095932 281.168976 94.065346 190.25737 96.080162 709.623474 98.096313 13271.167969 98.105263 234.211975 110.096321 329.789825 118.052979 113.659149 120.030746 95.625519 121.039505 1153.677246 124.112 1442.998779 125.107033 104.374481 126.092606 95.806725 126.127197 131.866074 127.09919 225.9543 128.106369 534.752319 135.053299 116.059349 142.12262 7301.385742 146.07518 328.931152 158.116531 645.682556 163.0504 435.136841 213.118652 146.820877 229.03624 772.379333 296.112213 125.56459 314.126556 2026.737427 316.123169 107.43541 END IONS BEGIN IONS TITLE=CCMSLIB00016266267 PEPMASS=288.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=G-256 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NN=C(c1ccccc1)c1c(N)ccc(Cl)c1 INCHI=InChI=1S/C14H14ClN5/c15-10-6-7-12(16)11(8-10)13(19-20-14(17)18)9-4-2-1-3-5-9/h1-8H,16H2,(H4,17,18,20) INCHIAUX=VOMKMECTFJLAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266267 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266267 SCANS=2342 42.021023 180.484314 51.022568 1372.370483 58.0396 8007.017578 58.045708 109.903938 60.054962 352.867493 63.022877 1163.789307 64.016022 83.119133 65.038322 100.098892 72.98394 562.965759 77.038277 10985.645508 77.044846 156.371979 77.049973 34.077843 78.046242 46.692089 90.033333 4756.861328 90.045624 108.63382 91.041428 1383.973999 93.05777 102.035126 98.999153 8370.369141 100.996895 656.229919 104.049278 2069.741699 104.055733 197.78978 105.04422 314.180817 114.012543 68.966698 117.045898 96.320129 119.060356 2532.57666 126.010345 5545.239746 126.021255 213.027878 128.007599 721.32605 128.02742 239.279831 133.063309 1062.074463 139.054764 78.403786 144.058029 90.755493 152.014481 198.060028 161.08252 1745.640015 166.064972 428.550934 168.032242 339.631622 193.075592 644.375854 194.083832 3731.723633 216.058319 231.454208 229.052277 14510.802734 229.069656 24.175165 229.95546 16.954485 230.072769 10.208982 231.068237 441.821228 236.104324 110.177361 246.078644 84.672249 254.048996 398.819 271.074371 440.51889 288.09964 83.212921 END IONS BEGIN IONS TITLE=CCMSLIB00016266268 PEPMASS=472.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bictegravir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O INCHI=InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30) INCHIAUX=SOLUWJRYJLAZCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266268 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266268 SCANS=2343 283.064423 37.622883 311.063446 1078.879761 311.106689 49.53318 472.110291 1012.701172 END IONS BEGIN IONS TITLE=CCMSLIB00016266269 PEPMASS=450.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bictegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O INCHI=InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30) INCHIAUX=SOLUWJRYJLAZCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266269 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266269 SCANS=2344 60.044193 548.997803 67.05352 417.47403 84.081505 118.839668 112.07518 59.786621 120.006187 33.653866 120.012894 46.178936 122.022949 70.003067 123.017517 59.889591 126.091301 465.069733 136.003311 320.366333 143.313599 20.712868 145.025467 5664.789062 145.036499 52.874161 150.017593 185.84726 163.998398 229.667999 177.023972 30.765875 177.032013 134.205124 178.013138 544.070435 182.008652 46.841728 195.03981 222.611023 196.017471 18.464018 205.024399 100.261253 223.036407 25.379885 245.093796 32.68203 246.097565 40.05476 261.089294 209.733749 288.978912 30.567495 289.081848 16532.669922 289.100433 94.46743 289.355499 10.332245 290.43396 12.833644 290.487701 11.78971 290.601807 10.488741 292.459412 13.246029 307.08905 18.487293 307.092987 798.325989 337.931 35.462563 407.12088 641.47876 432.118408 262.416748 450.127106 2730.708984 450.146881 53.73814 450.157166 22.444084 451.162994 50.653675 END IONS BEGIN IONS TITLE=CCMSLIB00016266270 PEPMASS=369.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTA-188 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3 INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266270 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266270 SCANS=2345 42.033276 164.487946 44.048702 76.826843 52.01767 80.344849 53.024952 36.631958 54.033562 205.705154 55.054279 364.711578 56.049706 257.677612 65.040016 104.498001 67.041702 431.619171 67.053253 96.071007 69.070236 63.452446 70.065193 188.493164 77.038696 40.093479 78.033615 146.040634 79.028603 102.208977 79.053459 114.17205 80.049133 353.418671 81.069923 172.317856 82.064636 1966.581543 83.072487 203.620239 91.053368 126.762497 93.045654 107.556038 93.068993 186.615356 94.038063 47.490383 94.052002 934.713013 94.062378 143.773895 94.067734 39.688362 95.047882 72.508369 95.05999 2221.861572 95.072769 247.976974 95.085838 134.768478 98.095032 135.252518 104.05056 47.600372 105.045227 48.623798 105.07003 82.445801 106.065216 65.859322 107.050583 51.852913 107.059273 198.105377 107.06916 47.535748 108.054054 50.282261 108.067558 686.504883 108.080566 167.334091 109.06292 1012.247375 110.071198 1076.804565 110.078987 63.544716 110.084953 77.774925 110.095535 897.112061 112.111893 1023.942139 119.048706 96.840355 120.08165 184.978668 121.053062 56.008999 121.07589 924.316467 121.090034 54.56768 122.058815 179.024551 122.071335 2342.93457 122.083389 571.151306 123.070419 66.983444 123.094406 48.968784 128.579819 47.655228 130.063904 63.043507 132.066208 170.562378 132.080109 141.200668 134.071121 922.845764 135.071075 50.300888 135.079224 887.170593 135.092148 311.390076 136.087219 933.719666 136.101608 109.437302 137.107788 107.123947 145.065414 41.726467 146.063309 53.91811 146.096176 65.862518 147.071228 51.589443 147.078613 99.042877 147.094788 84.127892 148.086868 1566.123535 148.09964 98.82399 148.112411 80.026833 149.10817 75.191917 150.102448 270.933624 150.114807 42.648582 158.081848 79.507156 159.090195 128.604782 160.07608 144.639359 160.087219 83.566582 160.099792 88.440186 161.09903 42.648129 161.108566 82.587547 162.102509 1129.42688 162.114807 220.264008 163.124313 189.67598 173.096207 76.877983 174.103653 361.856171 174.112442 83.558029 175.12233 37.718403 176.11734 903.228149 176.131897 65.352303 176.141647 50.579842 177.116425 104.05722 184.099228 48.025295 186.079697 108.383148 187.087112 118.939201 188.119232 147.832031 189.137451 260.794586 190.131119 277.028931 190.146973 55.49091 191.141083 742.540771 191.155655 147.482513 199.087357 35.410507 200.088379 47.157154 202.132339 271.539062 204.137894 268.58432 204.149124 1425.695801 205.164917 113.013947 220.144867 79.196014 229.134674 39.1637 229.140198 65.873711 256.156799 109.593124 257.161011 37.766846 268.144958 122.570602 269.147095 56.747326 282.160736 142.559479 296.177795 321.290527 297.183746 6081.075195 297.198975 45.628975 298.180145 251.622986 298.196411 55.9226 323.186493 26469.197266 324.177948 38.391994 340.189392 71.623344 341.187805 41.551945 341.19812 301.678253 369.228302 5167.955566 END IONS BEGIN IONS TITLE=CCMSLIB00016266271 PEPMASS=429.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tosedostat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(C(=O)NC(C(=O)OC1CCCC1)c1ccccc1)C(O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26) INCHIAUX=FWFGIHPGRQZWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266271 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266271 SCANS=2346 79.054588 32.101639 106.064087 55.615204 107.048996 42.360523 123.080643 55.763687 135.047455 32.566498 167.065552 29.543797 300.118439 147.550354 361.137177 22.280684 368.182251 24.145933 END IONS BEGIN IONS TITLE=CCMSLIB00016266272 PEPMASS=407.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tosedostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(C(=O)NC(C(=O)OC1CCCC1)c1ccccc1)C(O)C(=O)NO INCHI=InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26) INCHIAUX=FWFGIHPGRQZWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266272 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266272 SCANS=2347 41.038376 101.095764 43.017277 104.96608 43.053864 249.690125 43.058857 49.772266 54.034084 82.488892 55.054836 66.940285 57.033028 179.049606 59.047768 40.242058 62.023987 50.968723 67.053467 39.884846 69.032341 62.700848 69.069649 287.63913 69.075394 59.633358 72.007698 33.956463 77.037315 120.004402 79.054092 2465.37793 79.061279 100.055824 79.611359 11.362225 81.069435 2572.120117 83.049599 96.58934 83.083427 80.17318 85.062416 27.453024 91.053978 221.670181 96.081268 56.945908 97.064354 251.327744 100.038643 134.073868 106.054726 21.465853 106.064751 8563.021484 106.077911 111.208237 106.638336 11.534971 107.049225 3111.20166 109.065048 84.555275 110.022438 113.945892 114.019249 58.230579 124.074966 73.230843 127.074532 400.380402 128.033844 64.06144 132.043839 481.608734 134.057434 42.108631 135.043976 7263.337402 135.053772 46.45742 135.06369 69.540176 136.243164 15.934023 137.057556 73.738335 150.055923 248.681305 152.070145 1637.149536 160.097244 176.517242 170.081589 286.046021 232.133591 2396.355713 232.150833 36.872169 260.12204 57.848587 260.130219 131.983459 278.138092 171.567902 278.145874 66.111519 979.857544 22.694849 END IONS BEGIN IONS TITLE=CCMSLIB00016266273 PEPMASS=382.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pretomanid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1 INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2 INCHIAUX=ZLHZLMOSPGACSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266273 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266273 SCANS=2348 80.948402 25.923605 129.014221 15.863967 175.035492 41.145779 382.063782 107.784271 END IONS BEGIN IONS TITLE=CCMSLIB00016266274 PEPMASS=415.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Palovarotene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2 INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31) INCHIAUX=YTFHCXIPDIHOIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266274 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266274 SCANS=2349 31.442461 46.999992 39.023499 275.177399 41.038486 1380.050659 43.054214 275.112915 55.054024 5077.20459 57.069557 392.580597 67.053429 268.45163 69.069626 23370.384766 69.591736 24.387096 69.70237 10.596774 70.236519 29.193548 77.03965 248.77417 79.054878 54.758057 83.085258 1787.015991 91.053963 3396.773926 103.054108 884.82251 105.069489 1141.177246 107.048805 1307.629761 111.116684 7422.839844 115.054436 1766.543091 117.069649 983.483826 127.054688 83.064522 127.061058 54.064526 128.062714 280.2742 129.070145 1277.451416 131.049316 326.983826 131.085175 293.467743 135.043716 3845.405029 135.052429 233.807022 141.07106 474.300293 143.08519 1305.229004 147.043549 815.440491 149.059479 243.315002 153.070236 204.241928 155.084457 1210.165771 156.098389 64.209686 159.041519 207.77417 165.069275 343.612885 167.086044 89.483864 169.101181 1153.473755 178.078079 339.45163 183.11676 68.758072 190.077499 408.485382 191.085892 707.351807 193.102356 135.580658 203.085083 636.412781 205.101135 1495.747925 218.107162 256.096771 231.115448 203.548386 233.133423 434.693542 235.065582 140.661301 235.074799 657.569275 236.082581 931.276428 245.136124 89.903229 247.147018 381.080658 248.087921 89.435486 249.090851 6102.005859 250.08432 87.548386 263.107117 4938.431152 276.114746 148.258087 277.122772 17047.257812 277.140228 165.145157 277.935333 29.064518 288.187683 187.822571 291.138092 10574.092773 291.154388 133.258087 303.13855 380.129059 317.155792 939.779419 332.176208 2244.853516 347.200745 15253.547852 END IONS BEGIN IONS TITLE=CCMSLIB00016266275 PEPMASS=398.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rivoglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)nc(COc1ccc(CC3SC(=O)NC3=O)cc1)n2C INCHI=InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25) INCHIAUX=XMSXOLDPMGMWTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266275 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266275 SCANS=2350 106.062759 42.322613 118.052513 344.568909 120.044319 279.832855 132.068329 860.072815 132.077225 103.39962 133.04039 38.661648 133.053894 35.969498 133.067566 100.33165 133.076614 1893.60498 133.09111 29.546661 134.059845 168.837799 135.06749 502.074402 146.048004 330.474915 146.082611 224.725891 148.053162 40.331264 148.061798 46.746376 148.075607 89.999542 160.063202 1182.075684 160.074585 30.588522 161.049011 86.013062 161.070633 31772.474609 161.085617 298.356903 161.562698 17.221626 161.936935 16.761282 162.010376 22.169891 162.065369 47.582203 163.08461 166.81311 175.08667 12625.573242 175.095276 180.862335 176.052444 17.29056 176.061661 89.153816 176.082214 111.595734 176.094284 44134.960938 176.109558 242.353638 176.264374 33.093407 176.318192 46.929993 176.475784 22.529251 177.07399 51.578674 177.135666 59.921604 177.324326 31.349962 177.357269 14.808375 177.411667 10.755998 177.535583 13.218653 177.643921 19.029892 178.10788 18.159189 282.136719 1683.951416 327.116791 143.149734 328.124512 67.724785 355.110443 46.746376 398.117157 3021.724365 398.140289 69.135429 END IONS BEGIN IONS TITLE=CCMSLIB00016266276 PEPMASS=423.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lensiprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c3cc(F)cc4)CC2)NC1=O INCHI=InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30) INCHIAUX=SDAMYSWGWHXMRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266276 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266276 SCANS=2351 44.049805 457.02533 56.049751 281.400238 58.065578 1468.345825 68.049324 53.465408 70.065361 1230.197388 72.081207 1195.937012 79.055542 47.33733 80.049019 213.900726 83.06189 53.723785 84.080315 510.561554 91.054207 102.887489 104.050133 248.567978 106.06456 700.602539 107.0494 455.930115 109.044289 217.338379 115.054085 60.575809 116.049919 781.231018 117.059067 85.113762 118.065338 212.657776 120.047173 143.642105 121.076599 127.567635 123.056572 177.621674 129.069992 251.831985 132.043869 204.708359 132.069351 73.522667 132.081161 299.548157 134.06012 4565.930176 135.047638 1835.917114 135.068481 191.995911 144.044724 1264.809448 146.038528 128.409332 147.060883 154.79953 148.027557 16.907377 148.055634 20646.033203 148.069656 92.711929 148.076828 32.592426 149.072876 376.906525 149.104004 128.801788 151.087433 342.822479 156.083435 153.719391 159.059204 53.459293 160.074326 316.27005 161.062897 1366.44397 162.055237 1648.852417 162.070953 123.046036 164.064682 44.761196 174.072922 212.972382 176.070938 102.037773 176.086639 8431.661133 176.09848 72.067093 177.065353 391.581177 177.103043 1242.542969 187.087067 84.981354 188.070099 95.008652 188.091599 179.623917 191.083023 264.962952 191.102478 126.446289 202.095734 222.695145 205.097244 5271.821777 205.112518 163.371674 217.09787 458.438599 219.113983 173.195267 219.129456 2653.636475 219.146362 29.196959 230.094223 86.914001 233.144165 93.7425 244.111465 350.641144 245.115692 5457.577637 246.145645 86.439125 248.138184 1472.741455 260.138855 944.480591 260.158447 75.416122 262.154999 99.85894 274.152161 160.259232 276.175781 89.659958 288.168243 133.501999 379.190613 53.704514 395.228424 216.8582 405.20462 97.394554 421.196136 221.699448 423.219025 31678.375 423.242554 140.378052 424.843323 38.144108 END IONS BEGIN IONS TITLE=CCMSLIB00016266277 PEPMASS=441.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tirofiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26) INCHIAUX=COKMIXFXJJXBQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266277 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266277 SCANS=2352 39.024876 104.396278 41.040615 186.237518 42.033966 165.733185 44.049744 533.413025 55.055164 421.778412 56.049484 2212.546631 57.070473 449.471863 67.054672 282.865692 68.049675 193.693634 69.069916 1607.988647 70.065201 416.630585 77.038406 154.52269 79.053459 99.555397 80.060913 19.475021 81.069656 898.333984 82.064865 1282.368042 84.080818 2934.869629 91.053108 205.28653 93.070114 225.276001 95.085358 363.634125 96.080727 53.627445 97.089432 90.826263 98.096489 4045.217773 106.064522 61.758308 107.048592 647.34613 109.101036 309.467224 112.11203 2494.685059 119.049278 241.479919 121.064537 956.569397 123.04554 180.342041 126.127747 2284.68335 126.139114 64.651138 134.059616 446.520691 135.068359 555.919861 138.12709 867.819214 140.14328 4976.360352 140.15744 89.505096 232.170303 80.726112 246.184967 395.314728 256.096771 63.801487 258.184509 222.774078 260.20108 1269.902588 261.21109 115.819588 273.195679 355.554199 275.210754 1072.498901 275.220062 138.708771 276.196045 4155.759766 279.250336 14.888395 286.17865 49.762405 321.219971 304.309387 395.235992 2918.537109 397.23114 136.806534 441.096527 19.77486 441.214813 33.203629 441.24176 31524.419922 441.266571 222.703934 441.535797 14.078407 442.428314 27.343405 443.582825 17.445799 END IONS BEGIN IONS TITLE=CCMSLIB00016266278 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VEGFR-2-IN-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN(C)CCOc1cc2c(cc1)[nH]c(-c1cc3ccccc3[nH]c1=O)c2 INCHI=InChI=1S/C23H25N3O3/c1-26(9-11-28-2)10-12-29-18-7-8-21-17(13-18)15-22(24-21)19-14-16-5-3-4-6-20(16)25-23(19)27/h3-8,13-15,24H,9-12H2,1-2H3,(H,25,27) INCHIAUX=IVKQYQMLUAZKPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266278 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266278 SCANS=2353 56.049252 165.662903 58.065117 510.140686 59.049316 889.74054 72.080276 62.783749 84.08136 223.120743 116.107025 1692.13501 END IONS BEGIN IONS TITLE=CCMSLIB00016266279 PEPMASS=325.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Furaltadone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2 INCHIAUX=YVQVOQKFMFRVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266279 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266279 SCANS=2354 40.018078 67.553825 41.038471 143.456696 42.033871 152.351257 45.033951 14.436873 54.009827 36.989063 54.033543 153.711441 55.018185 81.437004 56.049568 695.426636 57.04422 133.442245 57.057816 93.574638 58.064949 280.606598 66.034134 144.549072 66.043777 79.060745 68.053528 56.986507 70.0653 706.387268 72.08065 98.288689 79.055 40.099331 81.044655 109.528603 82.004517 130.835785 82.028397 45.52343 82.065033 231.259247 83.036255 151.742737 84.079773 102.348427 86.060165 2149.059082 86.066505 57.674301 88.074707 62.608479 92.048141 55.421333 93.045197 685.149902 98.061157 224.225281 98.083954 72.808418 98.095764 172.010361 100.075493 5289.44043 112.07531 478.327148 114.091331 524.964417 121.03933 369.61792 126.079567 133.639099 126.091499 340.399078 128.107208 1522.337158 130.085327 273.367188 168.04068 357.900604 178.081726 56.651985 208.086487 170.274857 225.087341 81.940788 252.097046 864.585693 END IONS BEGIN IONS TITLE=CCMSLIB00016266280 PEPMASS=307.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=84545-30-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1 INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19) INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266280 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266280 SCANS=2355 41.038708 230.560623 44.013371 1433.507324 55.017262 175.730026 55.054516 1122.821045 57.070034 2086.003174 58.063732 95.940506 66.032974 114.033302 68.049324 119.272873 69.04335 119.472031 74.931282 149.941162 81.044952 85.088585 82.041046 107.46492 83.047791 348.819275 84.05719 282.840851 94.040955 225.574829 96.05526 303.664032 100.035645 90.428062 100.075378 3532.787109 109.051285 548.841919 110.019547 51.513096 110.035034 253.107681 120.054344 145.889435 121.049789 1098.963135 122.071793 307.450043 136.088196 81.051727 136.974777 186.416748 138.101746 162.999344 147.066956 148.505325 163.09758 1692.466919 165.113464 1437.759888 166.097244 625.586182 171.052689 110.826378 183.122879 179.39476 191.055038 1114.769775 191.093002 2563.126465 191.109238 38.749111 203.05368 372.920868 229.073044 235.820145 245.100861 2331.717041 273.095947 4845.674316 290.120117 440.978668 END IONS BEGIN IONS TITLE=CCMSLIB00016266281 PEPMASS=335.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tetroxoprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC INCHI=InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20) INCHIAUX=WSWJIZXMAUYHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266281 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266281 SCANS=2356 43.029854 215.661926 60.055515 340.559143 68.03688 732.625427 79.029305 103.532471 81.044853 5711.302246 81.051331 76.87011 83.047073 548.262085 91.05555 123.649467 105.070778 113.987099 106.038956 420.085876 108.056389 90.818062 110.058388 8764.711914 111.065872 555.151306 123.043625 95.051605 123.066467 16679.162109 123.078949 134.618652 123.084511 53.937103 124.062454 234.195282 131.060532 115.195274 132.080078 89.194839 135.066299 322.002197 137.057739 205.468842 141.057526 133.987534 144.045914 111.571175 145.075592 209.753555 146.06044 89.467087 148.073959 270.207306 151.041138 96.72731 156.044846 240.829651 158.060013 199.246445 159.094528 94.857208 160.075592 130.557831 161.083038 483.13739 167.067993 375.531158 170.059753 96.181938 173.069443 57.38924 173.082504 377.002197 184.087097 132.012466 187.051163 38.051605 187.098541 1098.345947 189.075027 152.468842 199.098206 211.233978 200.071106 130.870987 201.113968 1307.030762 203.095078 227.367142 205.108429 135.051605 211.09613 58.181938 213.076752 108.610756 213.090652 88.974197 215.09346 308.171387 216.100327 522.506287 225.11087 75.909248 227.092285 65.12989 228.09819 94.415482 229.108063 2052.971924 230.116302 15721.375977 230.134781 79.427948 231.086533 207.073944 232.095688 789.209473 233.091171 85.947952 233.102493 2104.774902 243.086609 205.609451 245.102478 1547.525513 246.110184 2125.483398 247.083313 147.441284 257.103577 3606.481445 258.209869 29.870108 259.119263 293.09552 261.098175 5205.071777 271.119904 81.389679 273.094086 100.779358 274.103424 210.89679 275.113892 11919.217773 276.138 70.766014 288.119263 108.649467 289.129608 3405.1521 303.143341 239.084091 319.138031 220.272247 319.148224 43.661926 335.171692 10318.387695 END IONS BEGIN IONS TITLE=CCMSLIB00016266282 PEPMASS=323.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-03654746 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)C1CC(F)(c2cc(F)c(CN3CCCC3)cc2)C1 INCHI=InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23) INCHIAUX=SXMBKHYDZOCBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266282 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266282 SCANS=2357 44.013344 11019.067383 56.050823 113.747826 70.06546 5895.927734 72.044579 8614.710938 83.029175 398.634766 83.035736 96.282608 91.055145 524.508667 98.061646 97.191299 107.030228 79.591278 109.044487 609.119263 110.05983 178.508652 115.054077 4463.785156 117.070335 205.821762 121.042084 85.130432 127.034821 831.265564 128.061798 5401.062012 133.044525 6046.967285 135.060455 505.012451 139.054214 180.904312 141.036728 28.808699 141.051849 134.39566 141.069748 20755.160156 141.084763 112.591278 144.057724 329.647308 145.044556 1455.813843 145.967865 35.817387 146.052246 51005.769531 146.067245 340.91629 146.402664 17.221737 147.081284 61.382603 147.70665 26.756516 148.325806 16.526093 151.034592 308.408722 153.050797 16634.3125 153.061264 92.714722 153.068558 161.48259 153.813736 29.756516 157.064362 640.981079 159.060684 6554.234863 159.07695 60.552155 160.927887 40.195675 160.947754 47.160866 161.060104 49.500031 161.076019 70169.851562 161.090759 768.760864 161.441818 80.773888 161.449646 67.773888 161.99028 19.526093 162.060196 18.526093 162.347549 18.534779 162.360931 28.13043 163.054733 185.495651 164.041245 128.816528 164.045761 193.513885 169.077896 160.813019 173.050491 620.239075 179.067398 703.154114 181.082169 7206.028809 182.460785 21.160866 184.07431 184.41304 184.112 474.612976 187.055557 1008.291077 207.064651 163.004318 212.10701 4258.133789 224.124725 194.300049 232.113312 4760.053223 252.11908 4772.898926 323.193329 3630.056641 323.211151 126.278229 END IONS BEGIN IONS TITLE=CCMSLIB00016266283 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bepotastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26) INCHIAUX=YWGDOWXRIALTES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266283 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266283 SCANS=2358 43.018326 1288.84021 43.022766 29.79516 45.033981 807.699524 55.054047 739.129822 56.04974 726.042786 68.050507 207.331696 69.033379 179.597992 70.065125 935.799927 82.065552 214.359009 84.080948 2412.044434 86.096092 131.273621 87.044037 5699.480469 96.080757 148.462021 98.060211 1032.549561 98.095261 85.943329 114.055054 91.499931 124.112343 1844.081909 139.052856 48.839317 142.0867 68.43058 166.061188 28.169804 167.07283 29145.269531 167.087982 28.139305 167.094421 66.384071 167.802383 16.816391 167.883041 41.092651 168.093231 127.495369 168.101608 29.475624 170.117661 6517.727539 170.135178 31.093945 186.111206 348.102905 186.117523 75.768082 201.95874 16.771206 201.978821 27.975447 202.041458 18615.841797 202.051483 140.56076 202.895447 18.313055 203.035049 38.731636 203.448502 22.066378 END IONS BEGIN IONS TITLE=CCMSLIB00016266284 PEPMASS=314.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pipethiadene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(=C2c3ccccc3CSc3c2ccs3)CC1 INCHI=InChI=1S/C18H19NS2/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=VZWWTHTUQTYAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266284 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266284 SCANS=2359 42.034332 363.756775 44.049595 1607.34021 44.979446 295.721893 53.038334 24.776464 55.042679 22.037275 57.057095 155.278046 58.064884 744.837524 65.037575 52.371849 67.04052 128.930878 68.050507 134.730194 68.980003 68.824844 69.060844 121.379112 70.065147 1647.700317 70.323059 20.269583 70.995659 46.700825 77.038757 91.76931 79.053795 125.842216 80.050125 279.333496 82.065346 2461.395508 85.010803 329.250366 90.036667 198.886719 91.054276 439.524384 94.065071 1500.700317 94.073944 88.597954 96.08075 5955.758789 96.088913 18.251743 97.01062 366.906982 98.097 180.773819 99.024788 81.859741 102.967232 122.424583 103.051582 12.107093 104.057144 48.929382 105.069824 107.096199 107.072815 155.940369 111.0252 126.616959 114.970009 79.152733 115.054047 400.884552 116.983871 14.174393 117.069321 130.0327 122.017464 148.909042 128.051758 122.015656 128.061661 422.12323 128.9823 788.638489 128.98703 136.76828 129.069885 570.351318 131.087234 125.686722 135.025391 130.667053 141.070206 472.476685 141.082138 38.238632 142.998322 29.070757 152.98201 263.490479 153.069382 289.229431 154.997238 101.82058 155.084549 868.880249 159.025543 30.25614 165.068176 249.597824 169.098999 38.780327 170.097427 130.007111 173.039719 75.144806 178.07843 68.535027 179.084686 140.930267 183.103058 148.702728 184.030975 127.576332 184.0354 512.615601 184.112 341.570557 189.058624 53.302654 190.078125 139.173355 192.094681 72.638046 193.096466 138.595932 196.109848 227.466736 197.040039 81.930557 198.127853 719.976868 203.085892 334.374237 205.100861 167.662537 209.041595 307.024597 217.013641 630.925537 221.041489 233.589401 222.036362 48.574467 223.056946 405.841064 224.066467 203.513687 225.074417 46.847157 234.129257 52.381832 235.057556 125.038414 237.07579 352.520935 238.082733 191.519531 240.005707 24.325846 241.014435 95.017006 243.031052 160.18277 247.134644 41.014908 248.142441 82.512398 250.077667 82.557167 257.03949 99.964355 257.047699 37.896381 271.060883 177.899628 280.11438 698.073181 281.123474 978.768616 281.129456 66.261978 312.088287 127.39959 314.103699 3501.386963 314.121368 91.160484 END IONS BEGIN IONS TITLE=CCMSLIB00016266285 PEPMASS=431.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=164083-84-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1 INCHI=InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28) INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266285 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266285 SCANS=2360 63.782009 25.691072 65.038536 226.850204 80.973488 65.914383 91.054359 11586.963867 91.064255 76.051468 105.009857 66.832726 117.070992 50.019577 123.020401 651.304993 172.071945 122.098381 173.081879 125.537811 174.092758 56.831005 186.094498 12.282954 218.106689 18.182106 246.12706 26.26947 247.129974 63.630486 262.100891 20.167019 263.12973 74.048645 264.139343 1121.041138 296.10437 82.037445 323.098022 22.291149 326.094269 24.08543 368.141357 827.071167 372.131927 98.192558 386.15213 7900.553223 386.191284 49.375511 387.413879 13.871445 END IONS BEGIN IONS TITLE=CCMSLIB00016266286 PEPMASS=453.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=164083-84-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1 INCHI=InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28) INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266286 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266286 SCANS=2361 91.053314 72.720024 313.127808 288.157623 331.143372 70.355019 390.121765 41.033421 393.096619 167.721573 408.134369 479.221039 417.132874 97.803123 435.143555 620.37146 436.125732 38.015625 453.155975 1199.817871 END IONS BEGIN IONS TITLE=CCMSLIB00016266287 PEPMASS=347.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=172489-10-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1 INCHI=InChI=1S/C17H18N2O6/c1-17(16-23-7-8-24-16)10-13(18-6-2-3-15(18)20)12-9-11(19(21)22)4-5-14(12)25-17/h4-5,9-10,16H,2-3,6-8H2,1H3 INCHIAUX=NJJPKIPOZSWUHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266287 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266287 SCANS=2362 37.007885 39.237179 39.024288 40.448467 41.038963 134.800568 45.032837 41.647736 69.033737 298.973907 73.029701 225.864365 84.04435 46.304859 86.059563 211.629776 98.061462 57.337868 116.062836 92.943336 118.041306 73.528885 118.063789 39.283772 130.041473 73.627174 132.057388 69.375206 143.048447 31.595249 144.056824 769.040527 160.075592 55.356468 173.047821 46.160793 176.034485 323.877106 183.06665 42.281136 190.05072 1588.00647 191.04776 66.478523 192.0271 18.874779 218.044479 692.928467 227.093475 135.71225 243.076096 298.111938 244.890472 22.364485 257.09137 135.793716 262.06131 39.557446 262.07309 116.456161 275.102753 128.443085 285.089081 104.130798 301.13623 126.077049 303.097778 299.145477 347.123169 189.065781 END IONS BEGIN IONS TITLE=CCMSLIB00016266288 PEPMASS=442.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)- [CCS=214.136]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(COc2cnccc2)c(Cl)cc1)c1cc(N2CCOCC2)cc(F)c1 INCHI=InChI=1S/C23H21ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-14H,6-9,15H2,(H,27,29) INCHIAUX=WDYHPKURZUGMIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266288 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266288 SCANS=2363 69.034935 21.738569 84.046074 52.7244 90.456009 21.578392 95.030563 151.675415 96.044487 8213.357422 97.057617 63.381443 105.059158 33.938042 106.064232 245.05928 107.028206 56.536007 109.044411 144.984024 110.039703 146.407059 117.057335 87.054764 122.039726 772.918884 123.062149 152.387207 124.056015 623.309021 130.065613 279.191254 134.040039 649.964722 136.056442 521.007507 137.040359 49.559048 138.035645 85.522713 140.026123 1262.88208 142.023697 184.244339 147.047302 58.141605 148.022369 65.151047 148.055298 431.30249 149.039124 57.242424 149.062836 752.082336 150.034653 2870.811523 150.046432 98.312408 150.055511 49.777241 150.071503 990.855103 152.087326 240.303482 160.055969 225.111572 162.035095 543.110474 162.072083 227.412933 164.051178 342.523224 168.023773 104.608765 176.050766 193.755753 178.066803 1430.992432 180.0215 77.137764 180.081528 533.219849 188.050812 183.318298 188.057236 27.92804 198.069901 47.025326 206.060684 1314.396362 208.076859 453.360931 220.099091 25.560183 226.067505 67.713776 257.108978 100.788513 257.115692 34.546837 266.085938 37.855057 284.127716 29.947254 289.052429 63.377285 291.062653 32.463593 291.071106 798.392151 293.066589 100.796906 312.127838 88.843636 317.085205 1451.965942 319.073517 61.064411 319.084076 135.204178 319.100464 2371.126221 320.112823 51.668549 330.090515 63.853539 347.095947 12686.748047 347.116425 230.327087 347.145752 38.578686 348.894348 16.728977 350.029236 20.577158 424.12735 109.092537 442.131805 1580.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016266289 PEPMASS=549.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRUCEANTIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24 INCHI=InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3 INCHIAUX=IRQXZTBHNKVIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266289 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266289 SCANS=2364 41.038944 44.586746 43.018372 448.305145 45.033974 39.615219 55.017982 241.973175 55.054756 851.377319 65.038704 34.362133 67.054604 38.433033 69.033806 301.644775 69.069588 61.128632 77.038712 191.338806 83.050003 112.184029 83.085175 647.667114 91.054924 296.491333 93.069786 956.932129 93.076492 76.142212 110.608452 18.718645 111.080597 14042.376953 111.09243 90.889389 111.098526 26.182428 112.344055 15.967333 END IONS BEGIN IONS TITLE=CCMSLIB00016266290 PEPMASS=571.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRUCEANTIN [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24 INCHI=InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3 INCHIAUX=IRQXZTBHNKVIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266290 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266290 SCANS=2365 111.079529 49.31295 461.14328 134.191589 463.146606 12.310719 571.198242 35.251389 571.217529 465.39325 END IONS BEGIN IONS TITLE=CCMSLIB00016266291 PEPMASS=447.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3605364 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(NC(=O)C=C3CCCOc4c3ccc(C(F)(F)F)c4)cc2)NC1=O INCHI=InChI=1S/C23H21F3N2O4/c1-22(2)21(30)28-17-12-15(6-8-18(17)32-22)27-20(29)10-13-4-3-9-31-19-11-14(23(24,25)26)5-7-16(13)19/h5-8,10-12H,3-4,9H2,1-2H3,(H,27,29)(H,28,30) INCHIAUX=OUWCURQJFXHUNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266291 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266291 SCANS=2366 39.023354 849.303162 41.038624 1201.088501 43.017059 76.547066 58.065296 921.659302 65.038498 1141.613647 67.056053 120.73143 69.033554 2739.266846 80.049538 994.756714 98.059784 110.676392 102.042877 10.459549 107.059998 739.202637 108.044014 2740.788574 111.06797 272.436401 115.054169 409.176971 122.095154 161.362122 124.037979 65.734734 124.064156 728.475525 129.069641 234.770523 130.077118 647.018921 132.06395 52.521198 133.041397 211.520615 134.024063 220.657135 135.091339 121.831581 136.072739 110.860756 141.070038 676.177734 143.029953 76.935043 147.092834 120.689034 148.073975 162.391281 158.071838 1995.668701 159.041397 1051.190918 159.059982 719.159058 163.086868 314.98288 164.042999 1654.217773 165.102448 1206.784424 167.029343 836.294128 169.075104 73.301048 171.041321 127.592178 175.036621 1201.154663 175.0867 1056.693237 177.050903 144.848114 179.066666 2164.25293 180.039322 89.970825 185.05751 3421.386963 186.069809 142.19429 187.035278 82.728119 191.067642 240.190399 191.080948 2861.778076 193.097046 11281.174805 195.062531 91.919098 199.036453 1692.15332 199.072281 1774.856079 201.052856 372.021973 203.087463 95.679695 207.061523 2856.453125 207.077301 120.459549 209.058502 566.927856 212.043564 249.356094 213.050812 629.248779 219.076004 740.389282 227.067657 13523.231445 228.28215 37.563011 229.083984 1502.484131 231.075073 95.73143 235.057877 112.080902 255.062729 7970.530273 359.137665 344.912476 379.146973 492.208038 399.151215 404.0 419.158661 1873.267334 447.153046 2307.131104 END IONS BEGIN IONS TITLE=CCMSLIB00016266292 PEPMASS=356.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cyprodime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C13CCN(CC4CC4)C(C2)C1(OC)CCC(=O)C3 INCHI=InChI=1S/C22H29NO3/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15/h3-5,15,19H,6-14H2,1-2H3 INCHIAUX=INUCRGMCKDQKNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266292 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266292 SCANS=2367 38.015491 143.438324 39.02351 419.557068 42.035152 268.525146 44.051144 260.873199 53.038895 853.412781 54.034397 94.655952 55.01807 274.697205 55.054626 20198.3125 55.06234 105.935577 56.049885 1071.956421 58.065994 290.689423 67.053589 146.949692 68.049461 235.34668 70.065025 272.972168 71.049355 181.652847 79.054642 287.610626 80.049187 205.463531 81.069756 429.235321 82.065681 1263.549683 83.049576 322.948761 84.08139 410.389496 85.067574 95.711937 91.054787 485.616852 94.065338 162.002106 95.086327 135.206665 96.080437 647.078491 98.059593 196.410797 98.096336 287.348572 105.069252 129.084274 107.048576 196.329132 108.080437 553.435547 110.09668 1551.811157 112.075508 146.349548 112.111816 130.516403 115.055023 295.058838 117.070244 232.526962 121.065414 693.846558 127.054901 106.209282 128.061462 323.295898 129.07077 316.99411 131.049423 309.865784 132.051651 107.060074 133.065338 101.124161 135.080032 140.725784 141.069061 165.186371 142.078568 250.422211 143.050186 97.580452 144.055939 225.206161 144.091583 122.416939 145.064407 687.440857 145.073013 108.868591 147.080521 283.449799 148.074158 165.917099 153.069565 244.748978 154.073395 119.137947 155.085663 503.016083 156.061829 95.372803 157.064774 265.110962 158.072571 703.702698 159.080505 1165.196777 165.069931 231.870529 166.072876 224.86293 170.073013 283.095551 171.080276 2751.368896 174.100632 127.124329 175.112091 455.769348 179.085449 96.36972 182.070755 132.347626 183.081619 219.296234 183.115723 108.410652 184.088913 320.375946 185.096283 4448.751953 185.107101 128.789124 186.090439 192.430649 187.112808 346.77002 191.083618 110.780708 193.103165 95.151016 195.081528 260.898804 196.087143 167.734558 197.096024 413.804749 198.068375 168.824005 198.090622 145.934006 198.104385 136.617188 199.111938 1035.245728 200.106735 679.623413 201.092743 104.74054 209.096008 326.072449 210.10144 124.246208 211.074173 114.117859 211.101959 96.207153 211.109756 292.496826 212.083801 108.911461 212.107376 1293.494507 213.091171 1224.240112 213.126648 302.266907 215.107803 230.601196 223.112991 118.529778 225.090668 134.206268 225.125854 169.972275 226.09726 107.25959 227.106796 624.605225 227.142914 152.013626 228.138443 207.713303 238.118073 99.331055 239.104126 132.646835 239.143875 342.306732 240.147934 105.490997 241.123703 441.325958 252.138596 600.489807 253.122665 285.929413 255.138306 284.785797 266.155548 222.695251 267.15979 97.670677 269.154663 143.916794 270.148956 16608.240234 282.149658 284.667236 283.153717 109.101715 296.16452 364.843414 324.195862 72348.296875 324.217133 1653.214355 356.222504 2338.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016266293 PEPMASS=527.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iganidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cc([N+](=O)[O-])ccc2)CC1 INCHI=InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,25,29H,1,11-15,17-18H2,2-6H3 INCHIAUX=QBTSPDQKRVMTRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266293 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266293 SCANS=2368 42.034645 110.270317 44.050396 158.683563 45.03331 135.112335 56.049618 166.387238 67.017677 721.511047 67.054138 54.214626 69.070969 211.836365 70.06514 1295.01355 82.065033 564.602539 84.080658 526.694153 94.065521 107.047836 96.067329 88.725281 96.081177 1068.893188 97.075928 1790.864624 97.086815 71.950813 97.097427 66.53521 98.097473 75.985497 99.091774 2619.60498 99.097931 244.986816 100.111626 19.802187 108.080841 51.676514 110.095985 54.019798 111.090355 104.551201 112.110825 199.518158 124.099327 211.448334 126.127274 53.39082 127.12323 580.320862 130.122543 149.409302 139.12323 1992.754517 139.132217 77.698662 153.138336 241.349976 165.081116 62.727184 168.082886 49.286522 170.139664 52.442734 171.145721 89.244965 171.149475 262.700775 181.086456 139.560928 183.104309 99.439964 195.185364 2744.389648 196.18306 37.827793 197.084381 32.417229 209.08107 208.13765 210.091187 254.181595 213.196167 15398.723633 213.213135 131.16655 214.518005 16.047813 217.059433 65.873894 226.087006 529.077209 237.082657 49.584957 239.07959 37.872189 254.080032 204.445068 267.086487 290.604126 268.096832 189.847351 269.096313 81.835861 269.104584 957.922241 283.069366 556.998047 283.078674 90.960876 287.101257 40.249367 298.094971 544.622559 301.083618 119.352036 315.097229 27119.292969 315.118103 240.627548 315.906403 18.601805 316.046936 15.823899 316.118622 54.301163 316.15213 72.379005 316.37558 17.473827 316.52475 25.222273 401.170959 256.92392 527.285767 639.963989 END IONS BEGIN IONS TITLE=CCMSLIB00016266294 PEPMASS=377.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mesudipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1 INCHI=InChI=1S/C19H24N2O4S/c1-6-24-18(22)14-11(3)21-12(4)15(19(23)25-7-2)16(14)13-9-8-10-20-17(13)26-5/h8-10,16,21H,6-7H2,1-5H3 INCHIAUX=DYGIPCPWPHKLMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266294 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266294 SCANS=2369 43.019543 75.09684 44.978859 47.415588 50.015781 110.941521 65.037987 51.394329 67.018112 101.544151 67.041786 194.595459 78.002953 33.967083 78.034019 10109.845703 78.044151 82.900856 79.055077 42.022781 80.049828 496.501801 84.044945 241.768494 85.029198 68.580597 94.064964 78.111671 95.982414 33.85323 96.044647 502.875366 97.010689 226.57251 106.065048 217.946716 111.013763 5542.850098 111.02533 56.610165 113.008827 41.619148 122.004311 71.391945 122.059769 247.3255 124.022049 1898.752563 126.014656 103.50103 126.037132 15449.189453 126.045494 172.29039 126.052658 247.133667 126.058235 26.777191 127.034927 217.88356 127.071159 21.480715 127.077499 13.988802 127.17675 10.177434 127.264214 10.330323 132.044373 24.622696 134.059692 360.56488 134.066879 52.358944 136.075089 86.513 144.08078 28.826515 150.034424 85.572289 150.054855 594.554199 152.016632 3371.762695 152.070297 197.531754 153.034088 33.745144 154.013412 181.948212 160.039368 149.012238 166.065323 34.271477 167.069489 69.432144 176.053635 56.214664 178.034409 28.465858 178.049606 746.366821 182.085266 154.962524 195.089127 53.605053 196.060699 5180.607422 198.114929 51.199768 201.027222 52.305882 206.082275 183.276337 209.071014 79.716103 210.078583 834.175354 212.094986 651.182129 214.055237 75.933716 215.063522 53.185444 224.091797 3745.279297 224.102737 107.757202 227.080536 110.112068 229.077789 186.446365 231.092758 115.699791 237.065018 128.254593 238.072327 225.925476 239.117462 35.053341 242.050888 107.55249 244.042358 91.619781 252.12294 4244.371094 252.14357 109.489708 253.132172 126.93148 255.074722 763.734314 256.116455 59.51543 257.075226 287.494659 257.084595 29.796862 257.090698 52.618767 258.113098 27.898726 259.094025 33.800671 271.049194 44.419308 273.033508 44.330486 275.085571 194.815002 284.116791 99.623749 285.068604 1875.877441 285.0896 30.506031 287.087402 64.369217 303.057892 29.245794 303.079376 8331.956055 303.096619 172.470474 303.114594 37.231304 305.075806 146.443924 331.096497 34.187153 331.110474 5462.057617 331.139221 113.129982 332.123688 52.401253 333.101746 59.419559 END IONS BEGIN IONS TITLE=CCMSLIB00016266295 PEPMASS=407.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL226154 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1ccccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C19H14ClF3N4O/c20-13-7-4-8-14(9-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,24,28)(H,25,26,27) INCHIAUX=TUMPZHKKBKEKOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266295 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266295 SCANS=2370 55.054893 17.714787 65.039017 1102.179077 67.054825 12.342673 69.070023 61.02002 79.056442 97.311935 81.855598 32.207016 85.064468 10.502722 90.98008 14.012984 91.041565 94.029037 91.05423 56083.75 91.065987 715.326416 91.072136 65.282143 91.331535 45.572063 91.337387 18.798435 91.579216 16.482546 91.604012 17.653746 91.667992 10.836295 91.684723 16.69701 91.737038 27.739656 91.754333 15.467934 91.79435 25.407108 91.803391 14.713878 92.005363 42.823429 92.026466 22.016489 92.044601 23.663244 92.175636 13.915109 92.331451 15.91743 92.644676 28.078262 106.065552 163.21463 109.101982 59.614208 111.000778 71.119514 119.083145 43.147724 122.021423 84.096382 123.005608 52.539116 125.096725 19.714626 139.004364 39.336758 150.016235 59.088898 219.058258 64.811882 230.000626 13.847257 274.031464 110.787384 300.013916 2133.692627 300.024658 99.707825 301.032898 10.589601 302.030396 232.972397 302.040192 29.189928 329.039459 49.136822 407.085358 57.798763 407.089111 89.647331 407.246155 16.788441 408.092346 60.598137 409.293182 27.354382 END IONS BEGIN IONS TITLE=CCMSLIB00016266296 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Veradoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN(CCc1ccc(N)cc1)C2C INCHI=InChI=1S/C20H26N2O2/c1-14-18-13-20(24-3)19(23-2)12-16(18)9-11-22(14)10-8-15-4-6-17(21)7-5-15/h4-7,12-14H,8-11,21H2,1-3H3 INCHIAUX=KUYSNZZXTMKUTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266296 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266296 SCANS=2371 42.034515 465.184235 43.019615 82.138397 51.022346 57.575905 54.033096 72.458916 55.054405 96.846985 65.039001 311.872498 67.054176 182.064056 77.038559 2091.682861 77.046364 43.895405 79.054344 578.948792 80.049316 383.601074 91.054726 1631.658081 92.0495 386.212006 93.057533 1355.411011 93.070374 1583.772339 103.054291 6969.98291 105.071571 186.364426 106.074913 58.368565 116.062897 104.754021 117.057091 325.156647 117.069725 164.265503 118.065323 1777.400269 119.048912 58.323368 119.086418 146.455231 119.97171 53.551735 119.984993 35.037346 120.080948 69618.078125 120.090004 14.930082 120.093964 703.844604 120.405617 66.007271 120.539291 23.64924 120.634453 32.953407 120.729088 11.305579 120.736969 26.633505 120.819588 14.498822 121.039871 12.725367 121.064682 507.553253 121.226562 13.41013 121.294487 14.043273 121.517067 35.179325 121.70089 14.451958 122.097 80.956894 129.071228 172.599258 131.061218 192.390564 131.074585 81.30619 132.080551 1273.766602 133.064117 390.266449 133.102554 76.273407 135.044693 77.46608 135.080826 158.064651 137.060196 113.985825 138.067993 74.700279 145.064087 526.632812 147.081131 164.342209 148.08905 202.314819 149.058929 292.931702 149.095734 132.070496 149.1073 2099.588135 151.075851 143.129562 159.078293 18.898565 160.088501 892.549866 161.061234 110.938454 163.075333 915.679871 163.106018 56.599224 176.083649 589.555786 178.099014 1287.935181 179.106598 1524.68103 179.115051 134.292831 179.131958 58.884892 191.107162 914.65387 193.12233 2058.611572 327.208221 429.777466 END IONS BEGIN IONS TITLE=CCMSLIB00016266297 PEPMASS=464.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-337 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c(=O)c2c1 INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3 INCHIAUX=DWHXUGDWKAIASB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266297 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266297 SCANS=2372 59.049507 885.138855 69.043343 59.992702 123.035378 58.971699 137.051163 62.039558 144.055511 97.0037 145.03923 337.72113 152.05835 53.9189 163.049454 208.663147 164.06163 1563.234131 172.057983 93.820793 176.061462 281.891449 187.050705 135.340729 191.072632 2123.26001 193.089096 490.90097 196.045914 60.490028 203.074493 74.56427 214.061661 208.423752 217.088272 289.34491 221.092728 340.017883 240.077805 135.97644 244.099289 3773.42041 244.119003 35.85244 245.094757 65.284477 247.107712 297.141357 272.1026 615.731567 396.144958 92.102234 464.163727 55.088367 464.18396 1951.962158 464.208282 77.170082 END IONS BEGIN IONS TITLE=CCMSLIB00016266298 PEPMASS=519.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EPELSIBAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1 INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35) INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266298 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266298 SCANS=2373 31.964844 42.129765 53.042236 128.788239 56.048832 29.428974 67.054771 57.661377 69.070641 621.042053 70.029457 446.532654 70.065025 150.058655 71.085541 94.705223 77.039787 56.806408 78.042793 38.477661 79.053307 84.123451 80.917252 36.956463 84.044342 200.567719 86.060181 1171.147095 86.097031 100.172699 88.077087 181.922119 91.054565 393.784668 93.07029 95.062088 96.082222 148.244492 97.064041 219.319946 98.059196 280.733917 100.076294 156.732758 103.054428 71.627983 106.068062 58.664696 107.071938 291.731018 110.062294 55.396221 114.05439 212.027924 116.048607 102.366714 117.057137 173.13533 117.06945 284.68869 118.065544 4738.80957 118.077049 46.476902 120.08094 7311.726562 120.682465 38.29538 121.082283 110.207603 121.097633 96.277382 121.101578 115.435402 122.096771 251.878342 129.068893 210.953094 130.065125 329.450165 130.074081 25.689945 131.085052 82.847656 132.069962 193.860641 132.079666 223.480362 133.076813 373.339691 134.05896 131.703278 134.096497 888.549133 135.091949 2712.391846 135.098953 247.545654 136.076111 74.471649 138.054428 74.749481 141.069275 50.994324 144.080261 843.05835 145.0755 83.683998 146.059921 3718.099121 146.081467 211.808273 146.096329 283.942596 147.091888 1225.415649 147.102005 33.454559 148.075729 5654.676758 148.114822 88.332695 150.092163 90.548279 158.096893 315.714264 160.063232 276.544769 160.076065 127.090469 160.113098 206.827621 161.105652 348.404602 162.087677 106.485825 163.086823 389.321198 171.092026 74.227959 172.073654 46.907402 174.125732 133.451584 177.103424 166.991547 177.135361 92.503685 185.10762 45.995689 187.083466 29.532209 187.12616 101.905052 188.095673 180.857971 189.135468 54.787983 190.088364 72.485397 203.120132 80.126099 203.154129 8004.620605 203.171448 57.360058 204.589371 25.02878 205.059677 11.986945 205.098221 161.155899 205.119446 53.392059 205.133484 25650.394531 205.173172 23.929234 205.88147 19.418222 206.118378 42.410542 206.184799 26.240059 206.254929 12.521547 207.036285 30.334789 212.147278 46.255836 215.119522 191.729675 218.105835 172.200821 231.148682 168.219315 232.104996 37.904934 233.062851 36.331604 233.115585 826.778625 233.128586 8766.030273 233.142258 21.579771 259.146118 367.80838 260.175903 193.055725 263.154633 1711.507324 263.163208 15.387771 269.161224 66.115623 270.148956 295.260071 272.175476 230.560669 285.157074 69.798187 289.177856 76.934013 318.213928 152.286575 348.163177 30.952776 348.172028 164.125885 355.263916 11.999458 376.238251 8611.396484 376.26059 11.451989 376.272308 49.535141 377.265625 48.00079 377.278503 47.135418 378.254578 26.36775 388.220734 59.230453 388.238617 3007.408936 389.23703 23.085855 389.247284 13.372801 404.232971 2115.135742 405.240875 211.36731 432.227844 1265.82312 492.300262 20.827845 519.297729 1120.447754 520.31842 36.242535 END IONS BEGIN IONS TITLE=CCMSLIB00016266299 PEPMASS=541.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EPELSIBAN [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1 INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35) INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266299 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266299 SCANS=2374 20.348446 11.0 21.579437 11.0 26.475573 20.0 28.08654 12.0 38.505424 11.0 46.611019 11.0 67.054642 121.0 70.82431 20.0 121.192772 11.0 133.985062 65.0 162.664474 11.0 164.917709 97.0 186.310059 11.0 190.492203 11.0 213.049545 94.0 227.180222 11.0 245.655701 11.0 265.956146 27.0 346.604553 11.0 394.930023 11.0 417.696747 11.0 447.205139 11.0 470.497986 11.0 502.925781 11.0 541.282166 226.0 542.273865 38.0 596.844727 11.0 690.898254 11.0 732.25415 11.0 776.771484 11.0 790.842102 11.0 806.091064 11.0 892.216064 11.0 898.118164 11.0 1003.658325 11.0 1177.740479 11.0 1267.258423 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266300 PEPMASS=531.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ketoconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266300 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266300 SCANS=2375 43.018948 294.710419 54.034771 122.573296 55.019047 43.704189 56.050144 586.174805 58.065205 86.569244 68.037148 155.122879 69.044617 624.573792 70.065224 512.19989 71.0606 658.896484 81.044769 3033.230225 82.05278 10048.071289 82.063019 27.563013 82.067413 39.454632 83.049011 182.521652 83.060638 110.399345 86.060555 399.994019 91.05703 71.826279 107.048714 258.196411 107.060066 63.101849 109.076118 74.385635 111.055161 32.058357 112.075424 3030.20459 112.088852 74.397331 113.071251 81.49958 117.071281 64.812012 118.074844 112.875923 120.043411 78.228065 120.080589 67.112106 122.059914 630.430786 129.069168 208.752441 131.047897 92.946388 132.081161 94.084816 134.058609 211.072998 135.068344 1609.356689 139.028885 21.496353 144.080231 374.037537 145.063904 96.637352 146.09584 344.623596 148.032425 36.052567 148.075577 1495.127441 158.098862 132.17067 158.977661 247.160004 160.972412 73.000015 163.02832 42.706623 167.026062 34.317417 167.081497 1316.62439 169.96936 153.68721 171.963974 37.336792 172.076141 200.315582 172.955704 221.908615 174.090332 933.035522 174.951065 90.707779 177.102798 1233.961182 184.991882 234.637314 185.96286 314.600037 186.989197 101.223106 188.110443 42.356754 189.138474 290.977753 191.115585 113.335289 200.111542 91.707771 202.964233 151.445694 203.034805 51.982464 210.038788 60.57552 215.119339 40.30772 216.098633 154.336349 217.133469 564.314392 219.112778 1106.959351 220.121201 1206.833984 233.129761 52.240124 234.111603 98.518768 235.144211 502.665497 235.1539 19.267509 238.006012 294.205597 244.004211 911.188538 246.00209 357.523499 247.143036 63.226685 255.008987 722.892944 256.003906 76.125885 257.005157 279.631561 259.144867 309.195129 267.015015 41.347603 269.008301 104.352432 277.153503 37.804974 281.024536 78.403557 282.03241 160.215118 284.024658 91.950363 311.035126 151.717178 420.073303 48.406422 421.109161 177.400009 446.099091 116.913658 446.106445 23.432413 487.130737 45.61306 489.146362 2656.213867 491.138916 1160.702148 530.854797 25.596624 530.936401 64.582153 531.137146 205.72879 531.156006 18318.179688 531.182312 80.353256 531.20813 14.556195 531.216431 21.044998 531.297974 28.628687 532.115723 36.25082 533.077393 25.370802 533.154236 7158.000977 534.147278 57.330292 534.341797 30.456501 534.500671 13.312692 534.756042 24.41033 END IONS BEGIN IONS TITLE=CCMSLIB00016266302 PEPMASS=392.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORG-25435 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3 INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266302 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266302 SCANS=2377 41.039787 32.008438 42.034798 46.872826 57.070202 47.326824 59.049446 835.229126 69.070755 39.615849 70.065826 66.40873 79.021004 40.809425 82.06395 49.948177 84.081299 317.897217 93.069466 22.677326 100.074043 24.086838 110.096451 361.709442 116.107224 241.362274 142.12352 188.936859 174.149231 2559.407471 191.067078 39.574112 196.130905 333.562408 197.138596 31.349365 393.218353 30.28248 END IONS BEGIN IONS TITLE=CCMSLIB00016266303 PEPMASS=370.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORG-25435 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3 INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266303 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266303 SCANS=2378 39.023689 132.196259 41.038784 241.564621 42.03405 384.896515 43.018814 94.837669 43.054092 100.923508 53.038815 15.576167 55.054874 743.978821 56.04969 366.571899 57.070194 467.630219 58.028633 75.102562 58.041904 140.140884 58.065193 295.919769 59.04953 14683.157227 59.055965 115.444229 59.058331 127.072838 67.043068 97.967628 67.05513 408.569336 68.049171 270.052002 69.069946 108.294418 70.065254 1633.044556 70.073822 69.629318 72.081543 124.761208 77.038963 428.17688 79.054596 172.836639 80.049408 154.75856 81.070633 237.851974 82.065971 1541.178711 82.076988 42.810555 83.06073 29.946793 83.073509 420.939117 84.080864 5634.699707 84.092461 40.586143 86.060104 1059.657837 86.097557 211.497528 88.077812 110.013863 91.053543 263.516907 93.069832 148.927109 94.064331 88.253906 95.074554 90.880264 96.081528 219.789429 98.060883 77.141685 98.096474 576.728333 100.075951 659.417664 102.09127 149.075241 105.044815 43.274887 107.049599 396.637146 108.081009 361.406586 109.02951 63.289024 109.065025 231.87207 110.096588 3627.880859 111.067932 85.617249 112.113113 89.639908 114.091309 189.527863 115.099014 423.518036 116.107124 4779.160645 116.115593 40.508526 116.121811 45.87788 117.070137 99.109734 117.079811 51.431644 121.031685 103.532722 121.066681 94.574677 124.052139 87.681519 126.067146 15.795524 126.091354 5475.006836 126.102623 39.488987 130.121246 136.501236 131.094604 328.495789 132.102875 129.9702 137.058426 277.974701 139.075623 231.792038 141.998428 10.583353 142.086166 48.58012 142.122543 3822.522949 142.136261 107.195915 144.138382 146.808014 156.10141 168.835144 166.061951 261.204346 170.119522 47.973804 171.125397 1131.546631 174.104324 35.563915 174.14888 33285.335938 174.16394 216.526993 174.531494 45.653519 174.539795 30.129515 174.862366 32.246983 175.038712 24.895441 175.095047 11.915644 175.114456 14.958241 175.936951 15.287623 195.10144 255.22081 END IONS BEGIN IONS TITLE=CCMSLIB00016266304 PEPMASS=442.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163596 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COc2cc(Cl)c(C(N)=NO)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1 INCHI=InChI=1S/C19H15ClF3N3O2S/c1-10-16(9-28-13-6-7-14(15(20)8-13)17(24)26-27)29-18(25-10)11-2-4-12(5-3-11)19(21,22)23/h2-8,27H,9H2,1H3,(H2,24,26) INCHIAUX=WPRDUCVPLRRTGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266304 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266304 SCANS=2379 32.309727 30.86521 41.040184 125.250854 43.9716 87.97644 44.979687 2855.190918 56.561493 40.451183 58.995384 356.24295 59.02467 85.04393 74.999222 45.819225 85.010612 9680.231445 87.006386 179.715302 98.999496 164.57309 106.028748 1069.092041 114.01062 167.65715 114.994225 602.411682 114.998672 73.853096 118.030006 103.480362 123.995049 78.294502 126.994392 200.518951 135.054749 539.773254 142.005356 6699.702637 144.002563 854.022705 151.989151 73.848289 152.997757 3162.016357 154.994217 363.682709 169.015289 1028.137939 170.001068 2293.697021 170.025803 160.134705 171.997787 272.652466 172.037292 171.362076 187.026855 14750.548828 187.045532 17.411814 188.052719 74.353317 189.02417 2266.992188 212.06897 74.785042 256.026581 64.215981 256.040161 19332.46875 256.062439 118.313751 258.037018 613.730591 END IONS BEGIN IONS TITLE=CCMSLIB00016266305 PEPMASS=431.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1173900-33-8 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29) INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266305 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266305 SCANS=2380 157.076874 198.489532 185.072693 155.179779 272.138092 512.125977 END IONS BEGIN IONS TITLE=CCMSLIB00016266306 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1173900-33-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29) INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266306 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266306 SCANS=2381 44.050144 72.541435 56.04974 58.154354 65.039047 107.403114 69.034103 65.243134 70.028297 390.947052 70.065178 746.963074 77.038689 89.9552 81.076332 24.63175 86.060425 261.247284 88.0756 5870.90332 91.054459 534.544006 94.028091 163.507217 103.055161 141.129684 104.049294 55.808418 108.544334 65.285133 112.075821 274.708221 114.055603 42.119205 116.049881 461.789001 117.975945 29.380915 118.059799 36.906719 118.065117 2357.244141 120.081345 33.073586 130.065384 3334.778809 130.075562 42.305672 131.066147 143.319534 132.081635 81.363358 133.074615 79.035774 134.060455 50.743156 135.091827 77.356201 136.075775 316.694824 137.068695 127.956947 138.054306 374.369141 141.044495 49.208374 142.052383 2135.582275 143.063614 58.802776 144.043549 171.293839 144.069397 104.285576 145.075775 312.688965 148.076691 198.964203 156.067352 57.417431 157.076035 10517.436523 157.084549 22.050106 157.09288 105.931625 157.952133 14.213843 158.060486 50.35384 158.086777 91.408447 159.091858 1171.751465 160.072556 120.046585 161.07135 1787.290649 171.090164 102.946022 172.098465 46.951077 173.088882 36.26041 173.108429 33.541012 174.102798 71.220909 174.113159 53.970497 175.08783 426.821686 185.070724 9225.555664 185.08371 133.180969 186.102737 436.69574 187.086456 1438.423584 188.095795 21.625826 199.104462 64.536324 200.118439 364.423889 228.113937 403.270599 228.122818 51.6991 230.128586 1592.622803 230.132584 22.172338 231.134811 93.156525 244.144562 1834.454956 245.15625 31.991056 272.085175 28.450005 272.139069 35754.113281 272.158173 251.687881 272.796417 17.362291 273.171692 50.910797 END IONS BEGIN IONS TITLE=CCMSLIB00016266307 PEPMASS=433.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydrocortisone butyrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3 INCHIAUX=BMCQMVFGOVHVNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266307 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266307 SCANS=2382 41.039188 54.316158 43.01823 405.384888 43.054939 239.686859 45.034187 37.307369 55.018608 57.780285 55.054615 128.693466 57.034679 43.716938 57.071239 56.957222 67.05394 122.00573 71.048882 205.39798 77.038216 101.623619 79.055458 301.018433 81.069702 211.661713 81.073776 84.706032 83.0485 70.653374 85.028107 39.94902 89.059036 35.14426 91.055222 276.838409 93.069916 368.175262 95.086159 153.51384 97.065071 554.563965 105.070869 797.722412 107.084839 234.635986 109.064735 188.027618 111.080368 50.287834 117.069656 238.462601 119.084984 321.266968 121.064781 3176.672119 121.077576 45.629807 121.102448 58.913849 123.079781 352.233459 127.056618 72.897919 129.070374 324.757111 131.084641 356.920166 133.065857 159.786942 133.101959 178.979202 135.07991 169.333176 135.117294 37.264141 141.069412 230.513443 143.089676 200.216095 145.065796 51.660877 145.101257 589.367004 147.081146 219.199081 147.117569 804.286499 151.074707 59.802124 154.07814 82.155922 157.101837 188.745514 159.077927 88.970688 159.11557 82.882553 161.0952 61.30899 161.131912 137.992249 163.112793 202.347992 169.100815 275.060608 171.080246 76.04776 171.119186 70.981628 172.12532 124.704597 173.095535 155.070175 175.111664 190.9095 181.101334 108.076996 183.117386 102.278763 185.096542 115.154648 185.12767 94.418602 187.111771 233.771042 189.131363 45.723621 191.143066 52.665783 195.117111 137.453812 201.127441 58.771423 205.126587 40.991787 207.118073 130.361191 209.131409 99.746017 211.10997 49.674023 211.148712 46.130062 213.125046 106.42955 213.132919 46.577057 219.114426 55.795544 221.130951 57.061878 223.111389 49.9137 225.126083 83.764259 227.143585 52.240265 234.131714 38.003845 235.145401 35.800671 237.129532 48.373932 239.142731 72.823494 239.181152 89.198296 241.155151 45.39669 249.164169 128.00473 251.1427 114.676254 253.155807 219.885086 253.164017 97.436226 265.157593 40.290989 267.165436 38.84745 267.174622 303.117645 268.183777 351.211426 269.188446 367.949615 279.167358 22.814535 279.175995 108.228226 282.159088 53.147507 286.193726 53.712521 287.203827 65.613029 297.184845 241.23143 309.175995 34.046227 309.188354 49.705734 327.199158 217.165436 345.203278 56.230545 END IONS BEGIN IONS TITLE=CCMSLIB00016266308 PEPMASS=417.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGP-75254A free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O INCHI=InChI=1S/C22H28N2O6/c1-2-30-22(29)16-24(14-18-8-4-6-10-20(18)26)12-11-23(15-21(27)28)13-17-7-3-5-9-19(17)25/h3-10,25-26H,2,11-16H2,1H3,(H,27,28) INCHIAUX=ONCMXRUUPQQOEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266308 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266308 SCANS=2383 44.049622 96.213821 56.049301 7080.056641 56.053692 48.447643 58.0648 117.726494 64.087372 31.977402 74.06015 216.526901 77.038452 732.014587 77.047157 40.162052 79.054329 781.524231 86.0588 52.402237 102.054718 11136.240234 102.062439 85.581131 102.090553 56.438217 103.029022 46.103226 104.070053 130.339447 105.04319 82.432381 107.048843 7726.720703 107.059952 61.762413 113.072403 31.244089 116.069626 30.971863 121.064575 47.936012 130.085953 7163.463379 130.096359 131.619629 130.104858 107.230675 130.880798 17.253317 131.081833 221.09874 131.223129 16.028395 141.065506 128.403427 159.111465 319.393921 187.108429 292.664551 205.118027 5303.055176 206.115448 78.93779 208.093918 241.090561 217.117126 93.365982 236.130066 52.70216 311.161072 277.288269 END IONS BEGIN IONS TITLE=CCMSLIB00016266309 PEPMASS=317.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162811 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccncc2)c1 INCHI=InChI=1S/C17H17ClN2O2/c1-12(2)7-10-22-16-11-14(3-4-15(16)18)20-17(21)13-5-8-19-9-6-13/h3-9,11H,10H2,1-2H3,(H,20,21) INCHIAUX=UIQMGBVZFTXUTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266309 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266309 SCANS=2384 51.020729 18.650225 52.031124 97.260963 78.033867 249.582153 79.041336 2144.433838 93.05658 587.715149 96.044449 204.582321 105.044739 75.74408 106.027451 31.392399 106.067192 13.992365 107.03701 89.386864 117.057739 114.256119 118.052292 67.542084 120.044609 150.909302 130.063858 279.89978 143.012894 29.57863 145.054321 69.008057 152.022522 47.484795 156.067139 28.430325 157.077347 236.992035 164.024673 64.009407 180.019501 91.198349 185.069626 90.054802 193.030396 253.078003 219.030334 185.323349 219.039413 43.722027 220.040085 1364.540649 220.058716 23.265026 221.027695 80.721527 221.041 138.586166 248.037277 89.907875 249.042725 1510.228516 251.040192 61.339165 END IONS BEGIN IONS TITLE=CCMSLIB00016266310 PEPMASS=331.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mivotilate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1 INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15) INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266310 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266310 SCANS=2385 39.022911 104.533218 41.038578 244.11113 42.034206 505.580597 43.053562 205.612747 44.979324 621.263123 44.985531 75.099136 45.986263 88.722618 46.994392 130.608047 56.978882 2658.516846 60.973999 67.124443 68.996819 456.207428 69.045135 480.928467 70.028511 1886.983765 70.994843 465.392365 71.990608 235.452011 73.010513 6802.38623 73.407639 81.43129 84.959663 73.774635 84.974228 94897.445312 84.98484 2130.141602 85.055656 89.764885 85.240845 205.905472 85.24659 197.762329 85.715202 20.299795 85.93882 27.417812 86.00563 101.288643 86.045143 18.993719 86.302315 19.267494 86.969353 710.814453 86.988708 97.779259 88.020645 643.628723 102.982933 33.415855 112.968979 1577.936768 113.016624 676.790344 114.000587 8328.477539 115.007309 228.160522 115.03244 11851.964844 115.043068 178.405258 115.052788 65.037376 117.027847 126.651772 128.963913 32060.150391 128.978195 232.59404 129.049576 59.589367 129.068451 43.981091 129.961884 42.469563 130.961929 72112.078125 130.975876 523.187378 131.294861 108.034836 131.301575 81.36512 131.733002 23.21092 131.997498 13.23167 132.102097 20.990118 132.132782 51.925713 132.46228 19.803829 132.957047 1178.156006 140.802246 132.836044 140.883438 65.274124 140.946548 34.383961 140.995346 185.436844 141.011856 212049.703125 141.026047 5828.771484 141.356277 596.581055 141.363754 555.218506 141.619705 18.762127 141.738541 17.022007 141.762817 80.918121 141.802338 41.252884 141.814682 22.536186 141.864777 52.012623 141.960068 30.356867 142.077713 27.562494 142.144363 29.039791 142.149719 16.001553 142.194092 21.411819 142.264938 21.982145 142.291214 27.694832 142.342316 27.794086 142.512894 27.839514 142.752762 19.650957 143.007141 1458.117188 143.346008 15.914641 144.300278 23.591496 146.972656 215.011475 156.988098 278.920563 158.956726 2662.329346 174.95166 11972.571289 174.964005 113.230515 176.94722 242.614273 199.00087 74.350304 216.998459 1420.945923 224.977936 805.506287 242.992371 168.041458 270.966583 6898.083008 272.959717 176.91275 288.976013 863.962708 289.981903 27.55904 331.020874 92.187096 END IONS BEGIN IONS TITLE=CCMSLIB00016266311 PEPMASS=300.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nicogrelate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(C=Cn1ccnc1)OC(=O)c1cnccc1 INCHI=InChI=1S/C17H21N3O2/c1-2-3-4-7-16(8-11-20-12-10-19-14-20)22-17(21)15-6-5-9-18-13-15/h5-6,8-14,16H,2-4,7H2,1H3 INCHIAUX=KDFWKXZFYSRQSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266311 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266311 SCANS=2386 39.023228 104.977257 41.038631 274.056427 42.034199 72.58403 43.054344 34.964878 50.017197 32.4515 51.022617 403.544006 53.03833 672.153137 55.054176 307.368591 65.038506 145.068802 66.033531 29.664101 66.045891 406.823761 67.049667 22.229885 67.054321 1715.582764 68.036247 61.260216 68.049385 56.975067 69.044479 2791.944336 69.070938 30.213131 70.05098 136.049866 77.967278 46.64267 78.033768 8757.007812 78.040833 84.638573 79.030846 50.562885 79.053391 317.895447 80.049026 932.472229 80.951103 10.419496 81.044724 154.619476 81.070488 159.012115 82.143478 13.118593 91.054672 90.374451 93.044151 51.169041 93.056999 102.362129 96.04554 139.266312 105.783058 43.540569 106.028519 4671.382324 106.051323 246.773682 107.059837 565.861511 108.069252 46.72332 109.100288 114.207176 117.056816 46.568989 119.060165 621.969727 121.07605 2004.657715 122.023323 93.432014 122.075386 49.2593 123.055733 522.444702 124.000122 32.114723 124.039093 5691.59668 132.080933 44.310471 133.077026 164.327026 134.085464 166.217911 146.071823 47.410824 174.066513 136.242676 175.0672 34.798965 177.138428 2214.175293 177.159836 24.735481 300.171814 91.195526 END IONS BEGIN IONS TITLE=CCMSLIB00016266312 PEPMASS=563.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pinometostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3c(cc(C(C)(C)C)cc3)[nH]2)C1 INCHI=InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33) INCHIAUX=LXFOLMYKSYSZQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266312 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266312 SCANS=2387 136.062378 333.730011 138.127411 97.447769 250.090805 160.110718 326.259155 2005.837646 326.277863 97.872963 END IONS BEGIN IONS TITLE=CCMSLIB00016266313 PEPMASS=452.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=205678-31-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1cccc(CCOc2cc3c(cc2)CC(CC(=O)O)C(=O)N(CC(F)(F)F)C3)n1 INCHI=InChI=1S/C22H24F3N3O4/c1-26-19-4-2-3-17(27-19)7-8-32-18-6-5-14-9-15(11-20(29)30)21(31)28(12-16(14)10-18)13-22(23,24)25/h2-6,10,15H,7-9,11-13H2,1H3,(H,26,27)(H,29,30) INCHIAUX=KSSPHFGIOASRDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266313 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266313 SCANS=2388 67.054344 179.434708 77.038666 722.872192 78.034081 784.935669 79.054512 196.692902 80.049751 475.495514 93.057404 549.234924 94.064682 1373.365479 104.04982 10192.887695 105.043327 201.35643 106.065254 882.487427 107.06044 2624.629883 107.073128 3770.599854 119.060699 198.053223 119.072647 766.877319 120.067749 3767.776123 121.064995 191.21315 122.059303 235.125961 122.082695 727.424622 124.919304 83.654938 133.076294 22467.572266 133.984955 13.405627 134.902374 34.095383 135.091614 39970.972656 135.104233 289.184143 136.094055 140.642776 136.369247 50.953186 136.725388 13.107891 279.156006 106.985794 300.084412 59.161339 307.144165 546.086304 314.096497 84.758537 325.151489 220.317917 335.138947 304.251068 352.162872 280.869537 353.149353 9399.525391 364.16684 214.043777 406.171112 506.443634 434.16861 10261.620117 452.161407 136.106308 452.179443 34657.230469 452.204285 318.30188 453.125 31.5082 454.168854 132.478378 END IONS BEGIN IONS TITLE=CCMSLIB00016266314 PEPMASS=392.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flusoxolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1 INCHI=InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3 INCHIAUX=CYCXZGUVPDRYLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266314 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266314 SCANS=2389 34.867622 30.775114 38.015469 49.15712 41.038593 129.95929 43.055161 176.286026 44.050125 307.786255 45.033958 88.421577 55.018311 150.438324 56.04998 3890.430664 56.50573 12.111515 57.033672 173.243088 58.065144 2470.190186 67.05526 110.010277 71.074677 51.579411 72.08091 3460.101074 72.087898 135.804016 72.82692 10.395279 74.059975 2737.780029 77.03878 1034.070068 79.054565 90.509766 81.069618 68.751953 84.080803 736.261353 86.097183 82.551247 91.053391 382.18988 93.034203 65.497917 93.068428 165.895111 95.048454 234.060776 95.086128 48.965561 97.02977 59.377823 97.044075 351.959442 98.09655 2247.58374 99.044472 46.227215 100.111862 1317.454224 102.045891 68.476936 103.054146 10326.231445 103.061646 92.463135 103.0672 42.973381 104.107414 19.046305 105.070648 103.119102 107.048363 127.239822 109.028419 92.979637 109.044479 448.285339 109.065178 52.087971 110.033813 91.153114 115.054276 212.84671 116.106789 1811.865601 117.068626 57.840733 121.06469 229.629364 122.96019 36.979599 123.044128 538.985229 123.060188 19975.564453 123.074028 138.117432 123.509636 14.835413 123.698563 12.847914 123.950127 20.776354 125.077011 51.056248 133.043823 75.704903 133.055389 12.188783 135.042816 62.478596 135.060669 3596.693604 135.072968 153.27359 135.078949 46.845673 137.074219 32.288052 137.077667 104.933296 147.042877 157.066177 147.059723 78.881378 147.078766 50.764736 149.058899 315.055389 149.07135 91.671585 153.070724 108.651611 159.05899 63.217754 161.076538 91.80378 167.07077 52.838482 173.076767 58.87133 175.075119 96.752518 177.089951 107.009888 183.060867 56.629326 190.122604 36.091263 193.080307 52.6087 193.086716 67.067146 199.091293 73.373695 200.096649 40.260933 215.086395 94.028473 219.10817 45.904011 227.083405 77.527718 245.097549 51.518143 303.138733 163.531967 315.141052 608.6698 332.159668 66.771042 350.175201 610.691589 357.186523 30.242447 374.211731 500.692017 392.223236 6922.042969 392.25174 35.459476 392.288757 28.12789 END IONS BEGIN IONS TITLE=CCMSLIB00016266315 PEPMASS=397.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266315 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266315 SCANS=2390 89.038757 733.55719 91.048805 98.026443 125.015121 51891.558594 125.028252 504.479858 125.645378 22.290897 127.01255 5646.308105 127.024536 62.415283 148.034119 306.770752 149.013229 414.851013 158.976486 335.114563 183.002899 1284.975098 184.999985 223.010788 260.015961 469.219391 294.985168 298.104767 296.981384 256.516144 END IONS BEGIN IONS TITLE=CCMSLIB00016266316 PEPMASS=539.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-839 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1 INCHI=InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37) INCHIAUX=GAQHYZNOMLXSEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266316 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266316 SCANS=2391 44.017658 44.567772 44.049614 951.863159 55.054504 437.607391 56.049328 222.868347 57.07061 154.482712 58.065235 90.001762 61.010654 303.005554 67.054764 147.163177 69.06958 487.910767 69.074951 20.780979 72.080971 131.059753 74.023453 374.86795 79.055214 40.363026 81.068916 79.216568 83.013168 192.421265 83.085777 323.443939 83.092979 61.611885 86.096481 2789.580322 88.022499 69.513596 91.054131 77.502403 94.06501 53.055431 100.039551 178.896332 100.111832 844.892212 101.005867 71.607803 102.036346 40.944206 103.020889 94.437431 105.068748 130.003082 109.103012 79.418304 126.126862 53.324444 131.014633 210.149124 133.040146 31.64823 134.026413 38.752953 141.070175 52.814453 143.084 53.545944 153.068802 158.027985 165.069611 716.480347 166.077438 1770.119141 166.088226 68.699356 166.092484 22.151169 168.094757 97.126152 178.077362 433.560852 179.085403 3245.136719 179.100449 48.746868 180.050751 42.119949 180.078156 45.099178 181.091248 127.113113 181.100983 3420.542969 182.118942 56.14571 182.190262 3704.169189 191.085678 584.997925 193.063873 78.922722 193.086472 137.868057 193.100708 1618.615967 193.113571 26.795019 194.071701 229.70314 195.079575 112.496689 195.115753 263.888611 197.09642 75.558571 203.071121 83.038353 207.081131 1019.613281 207.101685 77.394905 208.078278 58.440723 208.088028 4167.79834 208.100296 21.139278 208.109528 181.775085 208.115479 26.760584 208.507324 22.772776 208.950302 10.086745 209.095779 7707.507324 209.120789 55.39859 210.127625 3542.124268 210.144394 32.566677 217.085526 86.056374 217.097336 17.343004 218.080292 43.482155 218.09613 10818.686523 218.116745 78.653755 219.117294 328.47702 221.09021 14.285332 225.089645 13.449378 231.101196 56.810303 233.121017 15.877967 236.105835 160.449799 238.121231 191.078918 244.109329 33.168518 244.114868 35.201271 245.09729 34.273586 245.119736 99.231911 246.090744 112.272736 246.127563 109.110649 247.112366 103.615227 251.075928 29.16423 251.129044 135.341873 254.112991 45.758301 254.119202 87.695137 255.083359 481.410187 262.122314 59.044579 264.101685 3102.188477 264.117157 34.058712 265.123291 40.062172 265.140533 17.404501 266.096375 103.542587 269.098755 123.088211 275.097534 36.242172 277.109406 456.948914 280.167816 163.588928 282.112671 5504.309082 283.10614 84.550529 283.138306 21.164515 284.146362 34.10659 290.118073 320.378265 308.127167 143.709549 310.126648 14.417074 310.138306 106.755829 310.144226 59.113972 312.132416 41.819557 312.14035 250.985489 323.098999 1399.476685 328.137207 57.555218 338.121887 273.577454 356.129303 65.970604 356.133789 315.260864 390.270477 22.240479 390.278931 237.240204 408.282745 21.232426 408.292938 83.470726 539.308167 14.469339 539.330811 6265.361328 539.365173 60.149986 539.407837 17.043419 540.389587 17.084774 541.363342 31.813629 542.332886 35.391945 542.584839 10.169727 END IONS BEGIN IONS TITLE=CCMSLIB00016266317 PEPMASS=465.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pimetacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)SCc1cnccc1 INCHI=InChI=1S/C25H21ClN2O3S/c1-16-21(13-24(29)32-15-17-4-3-11-27-14-17)22-12-20(31-2)9-10-23(22)28(16)25(30)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3 INCHIAUX=GVHKSMYWAFEEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266317 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266317 SCANS=2392 30.522463 83.998055 74.0158 262.670441 74.02832 69.240845 75.023239 196.302475 92.050201 119.539093 93.034775 117.084328 93.057526 3594.669189 94.052574 110.330826 94.065071 374.619598 110.999817 11338.585938 111.014511 89.501358 112.996674 1796.553223 124.020996 229.877304 126.037292 4757.382812 129.010223 997.111389 131.006241 170.198822 138.994568 125824.84375 139.007675 5017.671387 139.103699 22.66922 139.272888 52.24807 139.729614 44.673145 139.822662 24.205162 139.921783 49.892818 140.033188 20.211288 140.549164 37.40414 140.963516 38.277954 140.991455 16697.144531 141.220276 18.734482 159.06897 376.686066 174.047256 14.753344 174.091263 9865.067383 202.085144 106.186096 264.023743 472.70697 265.029144 113.504333 265.294006 21.395657 312.067505 196.158676 312.078705 2636.2854 465.102417 472.740173 466.106873 82.283691 466.123413 97.332977 END IONS BEGIN IONS TITLE=CCMSLIB00016266318 PEPMASS=438.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isavuconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3 INCHIAUX=DDFOUSQFMYRUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266318 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266318 SCANS=2393 70.040161 7478.151367 82.039757 3038.947998 116.049545 2620.125244 127.035248 68336.640625 133.010666 997.452454 154.046158 3399.845947 155.030365 6241.106934 159.012726 607.839966 160.021439 3776.085938 165.050125 173.556992 169.056641 562.629639 170.042221 215.111267 172.021378 153.801895 183.064865 85.805977 187.035339 248.483658 197.051392 2323.609619 200.040588 845.704651 213.048203 6436.053711 214.04129 208.232956 215.063797 10382.140625 215.07489 63.998642 224.062805 53333.515625 224.081726 434.921326 224.945526 43.74966 227.065323 396.96405 351.076172 2760.14209 369.042023 153.909103 369.086945 13752.915039 371.082886 426.827698 END IONS BEGIN IONS TITLE=CCMSLIB00016266319 PEPMASS=378.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ronifibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cnccc1 INCHI=InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3 INCHIAUX=AYJVGKWCGIYEAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266319 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266319 SCANS=2394 37.008282 166.365814 39.023315 1455.856812 41.038895 3960.468994 41.049232 14.698986 50.014969 253.407867 55.018158 1550.037964 57.032276 97.10759 69.033539 20346.193359 70.03656 74.720505 78.033951 16449.164062 79.032089 126.946083 79.055542 97.301018 80.049919 2768.264648 92.04863 569.8479 93.033142 182.537476 96.044121 171.225571 105.069733 436.246613 106.028549 56197.425781 106.040871 455.332672 106.144554 31.516201 106.708405 112.526588 111.000328 1478.65271 112.996162 264.075439 113.059738 28863.996094 113.812546 23.612911 120.080383 373.719513 124.039139 49869.824219 124.051979 674.584656 124.964142 29.698986 127.075104 16088.8125 128.046997 74.602028 128.083176 39491.582031 128.097229 171.645645 129.009903 3539.839844 139.006134 365.074707 141.010101 1844.425903 141.046021 298.440033 149.083633 94.698982 164.070541 15746.317383 169.04184 4658.139648 169.051865 195.495392 171.038788 1074.600342 180.065292 5144.213379 182.066711 99.913681 182.081406 6266.504883 197.036011 272.784576 223.123688 532.117737 251.112671 1261.445557 255.078674 517.999023 378.111267 229.612915 END IONS BEGIN IONS TITLE=CCMSLIB00016266320 PEPMASS=373.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amidepin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(=O)NC1c2ccccc2CS(=O)(=O)c2ccccc21 INCHI=InChI=1S/C20H24N2O3S/c1-3-22(4-2)13-19(23)21-20-16-10-6-5-9-15(16)14-26(24,25)18-12-8-7-11-17(18)20/h5-12,20H,3-4,13-14H2,1-2H3,(H,21,23) INCHIAUX=FSQJFCZVACUULT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266320 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266320 SCANS=2395 58.065361 2758.911865 77.038582 283.996704 84.081512 105.830048 86.082329 69.847267 86.096329 39622.011719 86.106506 510.894897 86.364502 37.642796 86.523697 32.81739 86.542747 15.956435 86.59462 13.268356 86.620346 12.810472 86.804443 40.431725 86.972694 21.043236 91.05426 426.096985 105.034142 239.532974 105.041573 83.043144 109.011024 345.784637 115.053139 47.586922 121.009789 225.154816 133.028244 1009.280334 133.037384 72.628754 134.018494 76.770828 135.999237 78.874901 152.06282 172.310928 153.070541 310.869659 164.060852 65.760696 165.069977 1622.247803 165.079758 118.040413 166.077927 1450.244751 167.084763 1670.335083 172.029358 65.382851 177.069702 682.415283 178.077209 1837.2146 179.085403 5361.750977 181.064835 805.717773 184.0327 1076.755615 193.064713 380.552063 194.072418 3030.342773 195.02652 10.808217 195.080399 5225.871094 196.434464 27.305206 197.042297 10706.946289 197.056839 57.895435 199.03952 67.449135 213.037598 605.949097 215.051147 76.397087 224.027069 75.918098 225.036728 3563.690674 241.031433 277.987762 242.987854 18.518785 243.036972 41.974709 243.04686 9189.204102 245.044495 161.107513 373.159943 224.848648 END IONS BEGIN IONS TITLE=CCMSLIB00016266321 PEPMASS=310.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nerisopam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2C(c3ccc(N)cc3)=NN=C(C)Cc2c1 INCHI=InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3 INCHIAUX=WWQDEXGFYVSTCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266321 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266321 SCANS=2396 66.0467 197.468628 77.038643 140.376724 89.039452 80.88121 91.054344 189.75383 92.050301 120.074699 93.057335 2263.186035 103.040802 282.419525 105.056854 222.459946 106.065697 378.375427 108.069122 468.136139 115.040451 201.807465 117.071014 104.867851 118.053604 172.820724 118.064827 349.279541 119.058662 761.070862 120.081833 105.828438 130.03125 152.919998 131.03627 664.123535 131.07225 86.194565 132.044449 1979.19165 145.065216 158.936401 145.078033 193.909393 146.05835 995.89801 158.044296 137.78511 158.055695 42.27013 160.03981 876.087891 160.050766 74.245331 161.083359 296.582947 176.070419 4679.507812 176.084763 27.773241 180.080521 76.874146 195.091156 1378.062256 203.081314 88.431274 208.100601 559.703369 211.08728 358.511749 222.105408 164.115173 223.086151 888.199402 224.093582 909.078857 236.102249 69.428505 236.114944 112.777557 238.109436 2700.970215 240.084518 76.407791 249.125488 86.47995 250.12413 152.978027 251.079819 167.971436 251.115997 291.5242 253.097214 5095.522461 263.118713 173.67688 266.117249 203.225128 266.128662 1545.527344 267.139069 163.09198 269.129242 6215.211914 278.096985 156.012619 278.128265 533.465088 279.113892 1833.237915 280.138367 120.063065 293.128082 696.217407 294.124847 5608.852051 310.155182 8231.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016266322 PEPMASS=378.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SULFINALOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1 INCHI=InChI=1S/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3 INCHIAUX=PAQZZCOZHPGCFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266322 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266322 SCANS=2397 44.048668 72.0 44.979168 123.0 56.049515 328.0 65.038689 100.0 66.129997 142.0 77.037628 140.0 85.01236 135.0 91.054901 697.0 92.182297 45.0 92.194359 43.0 93.055946 94.0 93.069588 135.0 105.634171 11.0 106.042168 286.0 106.065613 96.0 109.033195 52.0 117.055725 107.0 118.065163 155.0 119.049034 595.0 119.08828 72.0 121.064423 11287.27832 121.074516 205.0 121.647079 12.0 121.86544 18.0 121.962555 16.0 122.018066 68.0 122.056236 11.0 123.0438 140.0 123.123947 13.0 123.308754 26.0 132.044144 135.0 132.058594 63.0 134.05957 348.320007 135.026016 120.0 136.021881 248.0 146.059601 324.0 147.078766 129.0 147.086395 123.0 151.958542 23.0 153.036453 255.0 162.092911 109.0 162.098907 61.0 163.02005 100.0 163.112305 109.0 165.021439 104.0 165.036041 1461.0 166.525925 11.0 168.025162 295.0 180.048904 199.0 182.043823 59.0 183.032684 311.0 183.046158 931.332581 185.054688 109.0 190.122879 311.0 198.058212 378.0 208.078354 129.0 211.067001 680.114197 213.059601 148.0 226.090256 1013.210938 226.097015 134.370575 345.133423 59.0 360.156708 14.0 382.311523 11.0 387.463348 11.0 749.869019 11.0 1150.708618 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266323 PEPMASS=442.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GGTI-2418 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1 INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31) INCHIAUX=COLCNDRDBCLVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266323 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266323 SCANS=2398 25.363085 11.0 44.049709 115.0 72.044945 89.0 86.098999 95.0 91.054802 65.0 95.060364 4188.683105 96.488373 57.0 107.104973 11.0 120.080811 318.0 144.077133 38.0 145.708664 23.0 146.095673 113.0 162.092911 77.0 163.122681 638.0 173.080017 183.0 175.122147 87.0 191.118561 172.0 195.118561 38.0 201.124817 106.0 217.097336 82.0 218.095871 153.0 257.16098 115.0 257.175812 252.0 267.159607 90.0 268.434418 11.0 274.195618 91.0 275.646118 11.0 285.171143 288.0 302.177551 118.0 416.49176 11.0 678.863953 11.0 1069.075684 20.0 1203.53479 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266324 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PARAMETHASONE ACETATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3 INCHIAUX=HYRKAAMZBDSJFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266324 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266324 SCANS=2399 41.039284 42.01062 43.01825 930.774353 61.027786 45.271706 67.054893 120.234665 69.068932 61.162773 71.049911 58.802349 73.028107 28.602016 77.039467 129.035583 79.054947 27.763887 81.069565 102.576294 83.0494 46.410263 91.054115 278.914551 93.069801 345.1698 95.049171 195.952225 95.085342 168.938705 97.064201 199.387314 101.023247 108.664398 105.06945 220.245804 107.085045 34.118618 109.065033 203.415314 109.100388 105.464546 117.069542 98.923615 119.085449 462.707947 121.064743 2029.91394 121.101227 118.012817 123.043335 47.989902 128.060852 70.005356 129.070068 151.406937 131.08577 253.754211 132.059738 63.008648 133.101852 121.639465 135.080414 205.397278 139.053726 65.109833 139.059402 76.220833 141.067429 59.263 142.078964 63.553802 143.085114 139.071503 145.061676 101.581741 145.064682 228.13028 145.099869 142.762268 147.080002 574.281982 147.116531 26.276524 148.08046 35.049866 149.096893 58.309753 153.089859 77.410156 154.077621 47.46587 155.085434 106.4879 157.099945 87.106598 158.072952 90.978294 159.116699 120.592812 161.095245 258.368317 165.072128 40.997871 165.091949 53.319374 167.084076 61.073544 169.064087 33.391758 169.097595 71.07637 170.06752 53.401134 171.080551 1108.320312 173.095856 214.221436 173.131348 47.852032 175.116226 61.14819 178.094315 30.948736 179.085312 45.990421 179.105911 43.725304 181.063446 39.778175 181.102051 72.421303 183.079956 66.680206 185.096252 133.584 187.075302 71.406654 187.111298 84.3722 189.09288 46.110718 191.084686 99.889763 191.107407 78.049255 194.105255 51.103741 195.080063 77.046577 197.096939 195.608627 200.061539 30.737011 203.106461 109.233498 205.097321 50.67852 207.081009 96.660263 207.11644 45.625362 209.096527 177.389008 209.128372 51.801338 210.102432 126.37867 211.107056 83.623688 211.110962 226.107117 213.089401 34.461414 213.127823 47.891388 215.101898 63.464832 215.107132 33.712257 217.103363 79.070038 219.11763 71.601891 221.094559 106.069275 221.114578 48.211567 222.105103 147.877396 223.110687 272.532257 225.125443 175.840591 227.1035 75.831589 234.104507 76.520813 235.111069 642.66156 236.1194 38.826183 237.127335 694.162598 239.143936 214.413712 246.102127 26.270969 249.128571 68.985397 253.118561 41.74453 257.132874 56.983746 259.112427 72.785034 261.128052 161.338226 263.14505 68.447311 265.118805 64.661522 272.119568 75.548424 275.145325 145.393707 277.158813 181.400574 279.148193 53.091869 286.137451 145.133942 289.151794 83.542938 291.171661 202.581421 295.167023 76.73101 297.187714 28.22167 301.152252 62.037594 301.159119 204.238281 301.165924 41.343296 319.167725 143.350143 325.175201 55.301113 337.180542 102.506966 END IONS BEGIN IONS TITLE=CCMSLIB00016266325 PEPMASS=288.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cycrimine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1 INCHI=InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 INCHIAUX=SWRUZBWLEWHWRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266325 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266325 SCANS=2400 42.037724 172.569061 55.054398 722.258606 69.069321 380.939636 69.084999 16.624907 70.064926 741.144714 91.052132 86.090569 96.080887 105.262642 98.096642 10607.920898 98.110931 142.473587 144.090622 106.385658 END IONS BEGIN IONS TITLE=CCMSLIB00016266326 PEPMASS=346.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexsecoverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1 INCHI=InChI=1S/C22H35NO2/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3 INCHIAUX=WAVYHSURRZBQKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266326 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266326 SCANS=2401 39.023495 225.579712 41.039043 384.154572 43.017776 33.181973 43.054516 300.554138 51.023327 37.690899 53.038673 44.511871 55.019688 17.582199 55.054668 477.189545 57.034386 70.289345 57.069378 43.690941 65.039375 173.167389 67.054352 587.94397 67.060692 138.748856 69.070114 324.424713 71.049286 4937.720215 71.059547 20.394993 71.524307 32.292999 77.030678 29.129086 77.038651 1070.446289 77.043549 118.479385 79.01886 28.567171 79.054405 585.997925 79.060532 27.394835 80.013046 26.191664 81.069939 412.4086 83.085678 1181.191895 85.06485 54.18919 86.066971 48.377304 91.054321 6228.455566 91.064415 29.501221 93.070068 1740.383179 94.040886 257.737793 96.139145 12.658515 97.063797 51.043148 105.070694 99.450836 106.041908 158.496292 107.048431 89.166039 107.084946 419.305054 108.056923 542.718201 109.065018 1143.631226 109.101814 172.774536 111.079262 68.554138 115.054596 252.744873 116.062981 33.274288 117.070152 384.310913 119.049095 271.201477 119.060463 160.829926 120.902451 30.540237 121.050362 23.931959 121.064842 40722.398438 121.078018 303.066986 121.160011 12.470775 121.38485 10.757883 121.709152 11.181216 122.011757 11.544077 122.053238 14.087181 122.766869 23.468489 123.118385 23.358818 133.065369 126.274445 133.103256 27.12928 134.072601 878.309082 135.117645 570.876953 149.096237 16191.169922 149.111221 59.363827 149.187637 11.039934 150.111328 19.273119 153.127625 4187.554688 153.997391 10.488029 194.154755 75.310486 198.184799 82.417984 346.265808 19.729538 346.274658 752.50061 END IONS BEGIN IONS TITLE=CCMSLIB00016266327 PEPMASS=408.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Velneperit [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24) INCHIAUX=WGEWUYACXPEFPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266327 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266327 SCANS=2402 39.022991 193.77829 41.039406 338.713593 53.039368 363.739777 55.05492 538.133667 56.049595 836.393799 57.034058 139.847992 57.070087 5503.549316 65.039551 85.995094 66.046753 163.650803 70.065399 291.950989 79.054672 1855.676147 80.050438 54.745708 81.070099 15236.000977 81.075844 64.954567 81.080109 119.745369 81.864059 11.108094 82.065903 850.011169 91.053925 146.518631 93.058105 41.069298 96.082367 56.205887 98.096451 2559.447998 108.082077 725.553833 108.088081 86.030556 109.065331 580.938354 126.091133 2137.510254 127.113609 16.664354 143.040329 224.666977 146.021072 196.125336 154.030853 95.775269 154.034424 35.750648 162.058929 242.642349 162.891449 26.898069 163.014267 54.638931 163.047668 18434.523438 163.078415 41.727058 163.871872 41.614151 164.032394 106.376122 173.031799 44.598312 189.026733 666.375977 201.063995 87.519829 215.043137 59.722572 217.057693 76.540367 253.09549 1237.155029 254.092438 81.307869 270.120667 59.774376 270.966766 47.279633 271.105652 12289.608398 288.131927 149.309189 334.080658 363.398682 334.086151 255.403061 408.158905 128.693878 END IONS BEGIN IONS TITLE=CCMSLIB00016266328 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KX2-361 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ncc(-c2ccc(N3CCOCC3)cc2)cc1)NCc1cc(F)ccc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28/h1-9,14,17H,10-13,15-16H2,(H,27,29) INCHIAUX=CMKKPJNMYLOUCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266328 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266328 SCANS=2403 42.033627 23.708313 56.049606 90.963524 57.057835 138.271301 83.029556 117.861992 105.057533 89.63871 109.044907 2949.527344 109.055115 22.486746 126.071533 26.50709 129.056763 28.243979 132.082199 30.962326 154.064896 40.37389 155.073181 18.743395 166.067093 70.623276 167.072601 256.455017 183.092056 37.651104 194.08461 38.124344 195.091522 971.858826 196.090027 47.136765 207.091003 82.859413 208.098892 99.730721 221.094681 117.417259 239.105392 25.259865 253.133896 12592.298828 253.15213 36.413731 254.145874 45.274117 254.15509 37.441257 255.133484 57.631771 279.137146 1099.265503 280.136963 72.2556 281.128693 760.108643 297.148956 258.978882 388.181793 105.271927 406.194214 767.37323 END IONS BEGIN IONS TITLE=CCMSLIB00016266329 PEPMASS=533.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Regrelor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)Nc1c2ncn(C3OC(COP(=O)(O)O)C4OC(C=Cc5ccccc5)OC43)c2ncn1 INCHI=InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29) INCHIAUX=NXHAXEBZOXCDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266329 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266329 SCANS=2404 77.038948 35.641808 81.033394 1213.277588 97.029762 81.957169 98.984467 102.216194 103.053322 132.94046 115.056259 71.06218 119.03595 256.755005 123.081238 85.557503 131.049103 191.228851 136.06189 29924.080078 136.069672 41.708332 136.075851 221.311722 136.082123 18.884733 136.408081 17.552944 137.059296 713.400391 137.903549 20.214272 153.068527 85.911156 162.040741 3559.718506 162.056046 10.185763 183.080505 365.796448 207.098969 3177.616699 207.116455 73.933464 END IONS BEGIN IONS TITLE=CCMSLIB00016266330 PEPMASS=555.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Regrelor [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)Nc1c2ncn(C3OC(COP(=O)(O)O)C4OC(C=Cc5ccccc5)OC43)c2ncn1 INCHI=InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29) INCHIAUX=NXHAXEBZOXCDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266330 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266330 SCANS=2405 158.044144 73.457527 184.023544 156.558594 229.07901 247.114105 349.045471 448.869873 END IONS BEGIN IONS TITLE=CCMSLIB00016266332 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zuclopenthixol acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3 INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266332 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266332 SCANS=2407 42.034645 54.371895 43.018349 531.548523 56.048573 220.922821 58.065075 239.099625 68.049591 519.563049 69.044952 58.368198 70.064873 493.239166 74.060532 280.546967 80.049019 147.931152 82.053009 46.092529 82.064857 1196.216797 83.062302 102.761131 84.080833 611.226685 87.044083 5896.027344 87.051804 61.938061 88.074234 54.568562 88.26651 23.632893 94.065147 223.631287 96.081032 1448.202515 96.934357 44.032383 97.076241 4971.859863 97.083084 138.860306 97.089851 127.599991 98.075745 63.879658 108.082138 73.327347 110.083229 341.138 110.096321 535.446289 116.071442 228.705643 122.096992 49.954956 123.091133 285.039551 124.10025 629.965637 124.111046 87.627724 128.063232 298.836365 128.094482 58.95697 137.108353 82.408615 139.122498 756.202332 142.086655 365.69101 151.122635 73.077339 152.130615 278.397034 162.023224 96.964119 169.097061 143.72316 170.104996 2985.796143 183.112823 125.028503 185.128448 592.102844 192.988571 66.927818 199.144287 72.702705 202.076569 30.803379 203.083511 37.441566 210.047882 193.795746 211.142365 417.81308 213.162003 26.964417 221.043747 577.63501 231.002533 2298.154541 233.001648 256.473938 234.048691 80.609886 235.057739 837.682739 236.065262 1155.773193 237.074966 107.653542 238.05574 208.377869 245.016785 184.812302 257.011841 57.301174 269.019806 67.817177 271.034302 3536.229736 273.031677 607.683777 273.050446 1505.328857 275.044556 144.374695 328.094025 191.442215 330.088043 59.746826 355.09549 94.06601 355.106293 133.812744 356.110718 4305.452148 383.13446 407.622803 385.129486 66.989403 401.147217 55.896011 443.15509 3801.953369 END IONS BEGIN IONS TITLE=CCMSLIB00016266333 PEPMASS=407.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0557 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28) INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266333 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266333 SCANS=2408 42.035053 110.323845 51.023331 54.823841 53.039452 67.690971 55.019245 74.360092 57.045006 389.459595 69.008896 29.288374 78.033798 211.99144 80.049583 86.933174 91.05394 22.848238 92.049324 1069.764893 95.029984 82.523201 104.049408 568.006714 104.053726 61.094955 106.066742 85.0093 108.043999 46.519466 109.044296 549.101318 114.034111 72.893692 116.050713 189.102341 122.040253 696.278809 124.056366 510.274384 129.068558 55.096546 130.066193 307.104828 131.059631 501.963318 132.045044 834.253174 132.080994 428.40094 134.024826 717.677612 134.039749 775.095398 134.059006 56.488136 136.040405 225.359985 136.055206 784.144897 141.04599 234.410583 141.056458 41.124077 142.064651 10.80858 143.073395 220.794586 146.060013 55.774635 148.03952 164.62146 151.066376 617.179871 155.0755 93.793022 156.080322 621.552246 158.060074 46.583843 158.096664 1743.677856 158.106064 34.298618 160.039764 759.217834 166.065338 3187.499023 167.066818 57.468445 170.092789 67.523506 178.077469 8984.802734 178.096817 14.901197 179.061539 71.598877 179.071838 23.501499 183.067719 219.831039 184.075882 5756.684082 184.091339 92.223267 186.09166 98.499443 188.061691 4652.373047 189.053635 36.155678 189.076492 20.811207 202.073669 81.893265 202.086243 1096.986694 202.097794 40.177151 204.055847 222.073685 212.071854 365.839508 214.077408 865.772339 221.073761 24.421822 230.082993 136.518539 232.087433 231.461899 242.110626 109.782616 256.085297 15.245514 257.091522 96.957573 279.105957 73.993416 317.11795 91.941551 343.136383 100.926018 345.150177 735.599304 345.156738 87.133125 353.116119 119.208214 353.12323 92.135155 361.151489 240.375854 363.16037 466.254913 363.18869 39.593967 371.130493 2081.357666 389.142242 3868.986816 389.182678 32.746563 407.151398 2537.409912 407.168976 22.415627 407.187469 57.045334 END IONS BEGIN IONS TITLE=CCMSLIB00016266334 PEPMASS=429.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0557 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2 INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28) INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266334 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266334 SCANS=2409 385.14447 20.943695 429.131958 72.740166 429.137543 27.40312 END IONS BEGIN IONS TITLE=CCMSLIB00016266335 PEPMASS=373.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04217903 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1 INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2 INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266335 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266335 SCANS=2410 89.037537 298.731812 91.053123 99.678238 114.831848 64.181381 115.05423 5801.17334 116.049065 1888.680298 118.039352 164.929062 130.065933 218.378616 140.050949 192.455856 141.056976 4383.729492 141.955688 16.842264 142.065292 102269.984375 142.079239 1113.675293 142.412415 76.521721 143.059769 272.759674 143.514542 11.239749 143.817368 19.701887 144.056091 387.763519 144.422867 13.719246 144.632919 23.397486 145.051132 456.03949 146.054916 108.965279 155.061234 263.473206 216.092529 79.438492 301.121918 462.017456 327.135529 104.548935 345.142273 357.980713 END IONS BEGIN IONS TITLE=CCMSLIB00016266336 PEPMASS=396.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quinagolide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(cccc3O)CC21 INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3 INCHIAUX=GDFGTRDCCWFXTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266336 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266336 SCANS=2411 34.883595 73.647835 42.031105 99.774193 43.015438 58.042095 43.051971 281.447083 44.047813 1151.209839 55.016785 191.655914 56.04808 576.399048 58.063477 367.757019 68.048401 99.238472 70.064636 943.544983 70.070961 77.468948 72.080193 2649.62207 74.09581 370.002838 77.038551 37.972404 79.053864 93.019691 80.048882 531.960388 82.065056 153.222931 84.079262 211.571136 86.095322 213.345139 91.053642 479.255676 93.068619 53.332016 94.063797 200.72644 98.096016 586.868286 100.099579 80.28952 100.111626 75.257355 101.107857 251.356781 105.070145 211.847504 107.048134 524.139771 107.056175 65.81488 109.006691 1478.051147 110.096268 446.310883 112.111931 1433.213745 112.211388 15.494447 113.106354 271.818329 115.053307 586.578613 117.069763 1728.259155 118.076454 37.471916 119.085533 41.317677 121.006378 3314.265625 121.05793 112.634712 121.065292 75.500626 121.395607 14.936954 122.097092 78.426453 123.004463 53.303768 127.053947 1910.875 128.056488 30.80661 128.078171 27.538712 128.12384 13.44066 131.048584 704.204102 131.085052 848.390259 133.06456 527.600586 135.023254 85.831192 137.038208 211.515991 139.054428 47.030334 141.069672 724.861206 143.085678 527.224792 144.056992 967.647827 145.06517 11183.746094 147.082016 556.115051 151.053635 1882.152466 153.069031 390.966003 155.060028 473.864227 157.065399 1373.784546 157.076477 24.549454 157.099564 172.386063 158.07515 89.737617 159.080658 3504.068115 160.075821 182.922775 161.096436 1218.274536 161.134979 20.519381 163.054245 1082.029785 165.069458 110.030983 166.074585 79.589516 167.08757 93.83371 169.064178 156.41713 170.07402 103.345749 171.080383 2723.462158 171.09613 121.665764 173.097778 170.07637 177.072418 99.776138 183.080978 162.327393 185.082581 271.703613 185.096146 1618.264648 186.091614 816.564209 188.106567 4029.834717 190.123276 64.189217 198.091202 66.025085 199.099091 69.654106 200.107941 498.684082 201.119553 88.292297 202.122726 4791.530273 202.388214 10.329524 204.140015 50.662537 216.123901 59.50132 216.136887 407.949249 228.138031 1107.459351 229.147034 84.830963 230.153503 1467.901367 242.153442 816.968994 244.169937 2378.792236 257.163727 230.054489 259.179199 811.230774 323.141968 32365.552734 323.162903 218.313934 324.114197 17.21566 324.664246 14.873331 324.910492 19.210049 325.128143 46.700119 325.151794 77.381348 END IONS BEGIN IONS TITLE=CCMSLIB00016266337 PEPMASS=479.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW 590735 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1 INCHI=InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=ILUPZUOBHCUBKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266337 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266337 SCANS=2412 44.977676 382.318298 69.987488 124.164543 70.993942 753.590393 72.002029 1562.930298 79.053703 150.948196 98.990448 256.971313 107.048759 4922.055664 107.058174 225.379044 107.102882 14.544622 115.009277 63.460159 120.044365 185.417526 121.052048 529.363586 172.03714 1317.242798 188.071091 610.952576 243.036377 136.013947 244.038635 1832.098999 246.330734 18.802788 286.038361 348.48407 287.046783 1287.623657 299.047607 121.159767 392.081848 1175.308472 393.087769 16026.923828 393.118225 79.519043 433.117828 149.337845 479.124573 1460.290161 480.144104 111.678551 END IONS BEGIN IONS TITLE=CCMSLIB00016266338 PEPMASS=367.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abacavir hydroxyacetate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(NC2CC2)c2ncn(C3C=CC(COC(=O)CO)C3)c2n1 INCHI=InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21) INCHIAUX=ZBBZROWQLKCFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266338 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266338 SCANS=2413 35.996716 11.0 64.114075 11.0 70.952858 11.0 73.408089 11.0 76.349075 20.0 84.54528 11.0 104.76635 11.0 112.831703 11.0 148.458237 11.0 153.623367 11.0 159.272995 11.0 174.040161 145.0 187.895645 11.0 199.417068 11.0 212.351044 11.0 214.034271 81.0 217.082687 11.0 236.955948 11.0 250.161377 11.0 269.09021 66.0 271.090637 802.994812 275.264771 24.0 288.447876 11.0 295.554535 11.0 367.149414 79.0 417.151703 11.0 447.451385 11.0 469.946625 11.0 489.373444 11.0 705.046753 11.0 709.156311 11.0 765.108582 11.0 784.307556 20.0 800.470703 20.0 829.270325 20.0 837.158569 11.0 932.426025 11.0 941.560242 11.0 987.958008 11.0 1108.142944 11.0 1206.2948 11.0 1222.867798 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266339 PEPMASS=345.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abacavir hydroxyacetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(NC2CC2)c2ncn(C3C=CC(COC(=O)CO)C3)c2n1 INCHI=InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21) INCHIAUX=ZBBZROWQLKCFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266339 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266339 SCANS=2414 22.911304 130.0 36.3368 102.0 37.004559 160.0 37.026539 62.0 37.877281 158.0 38.306759 30.0 39.023685 95.0 41.036083 1067.0 41.290993 115.0 43.014408 129.0 51.020348 90.0 53.571335 116.0 53.957153 11.0 54.271435 97.0 55.016579 634.0 55.027336 155.0 55.054138 109.0 55.657146 42.0 56.048038 237.0 60.691143 87.0 65.014748 253.0 67.052261 650.0 67.35733 104.0 67.632179 47.0 68.048744 201.0 70.064331 3375.0 72.576118 12.0 73.905495 30.0 74.738235 127.0 77.038094 1192.0 77.603058 51.0 79.053375 4747.0 79.06366 195.0 79.263893 11.0 79.762482 34.0 82.039711 14.0 83.163132 45.0 88.523483 90.0 92.366562 11.0 94.039032 108.0 95.049316 184.0 98.059265 313.0 98.067184 118.0 105.044647 119.0 106.062851 17.0 109.051765 105.0 110.034782 1110.0 115.655289 102.0 115.733002 12.0 119.033516 179.0 121.050247 171.0 122.034576 742.970581 127.19577 11.0 133.834152 12.0 134.046631 2926.0 134.058334 221.0 135.029617 6713.0 135.043335 231.0 135.130951 30.0 136.014236 101.0 136.027252 284.0 136.061859 87.0 137.063995 90.0 140.044098 70.0 140.124039 23.0 151.926697 39.0 151.946045 12.0 151.961533 14.0 151.988647 17.0 152.056564 19797.0 152.07077 201.0 153.016602 11.0 153.040192 308.64035 153.199295 11.0 153.646729 26.0 154.088974 26.0 154.50647 26.0 159.512924 45.0 162.340118 11.0 163.96106 15.0 164.050125 142.927811 164.056702 4885.555176 165.054932 338.915741 165.66687 22.0 166.073608 566.0 176.057877 83.0 192.01709 25.0 192.051941 11769.183594 192.069336 34.0 192.688004 11.0 192.849365 14.0 193.050247 777.352722 193.128647 54.0 193.2509 21.0 193.534836 23.0 194.155869 43.0 198.504333 11.0 212.099365 24.0 220.071106 66.0 221.55777 25.0 231.103119 12.0 232.080688 107.0 237.991852 11.0 247.910873 85.0 249.109055 7398.0 249.119125 105.0 249.14888 26.0 249.245575 77.0 249.900604 29.0 256.480652 11.0 288.114532 91.0 324.653534 11.0 856.224304 20.0 1007.563232 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266340 PEPMASS=373.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-288 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC2CCN(c3ccc(-c4ccc(-n5ncccc5=O)cc4)cc3)C2C1 INCHI=InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3 INCHIAUX=GNIRITULTPTAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266340 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266340 SCANS=2415 39.020359 257.495483 41.036633 268.665955 42.031952 599.779541 44.047504 4356.847168 44.055248 82.666359 55.052868 799.147705 56.048138 355.877716 58.064026 999.517578 65.037903 264.451721 67.041512 777.786255 67.053329 1415.98938 69.068588 338.867096 70.064407 238.132339 77.037643 400.094696 79.053398 903.758667 80.048599 747.78009 81.044083 117.64164 81.068687 493.407196 82.064697 6665.530273 82.072273 110.901161 84.080193 187.596268 91.053482 110.094177 93.056824 399.010895 94.06472 2244.920166 95.066902 103.31366 95.082985 31.683784 96.080864 232.418961 98.095726 1191.031738 108.080551 3643.313477 109.843781 16.644485 110.096199 23062.679688 110.103035 376.015808 111.423088 10.66882 115.054497 133.504898 117.056374 153.075729 130.064728 278.522522 139.053848 478.601837 142.075485 33.424553 151.05658 138.975174 152.063248 329.16507 156.080109 115.22422 157.088257 87.660843 166.067032 76.473747 167.047714 128.237854 167.072357 344.261749 170.09697 90.506371 180.080383 197.903763 182.083298 61.269295 185.071625 146.399078 191.084564 65.720009 192.082306 188.699432 194.095657 106.382515 195.091431 221.143509 204.081787 220.376953 219.092865 131.130219 220.084183 65.3871 220.101654 61.889065 220.114182 62.849297 221.106827 171.737106 223.08699 73.471268 231.103592 45.132866 232.114899 114.893333 233.108765 126.606903 233.118332 166.935043 245.10463 83.991348 246.133331 114.978249 247.121353 168.226257 247.143921 49.417641 248.093948 140.988541 250.151398 51.008068 257.108582 91.322128 259.079193 66.089539 261.104889 157.98909 262.097412 351.98291 262.150879 143.270874 275.104797 516.459351 276.113098 4054.380615 287.103699 92.889717 287.156128 27.195116 288.111969 750.905334 289.128479 115.673294 300.11319 4084.140137 300.12735 137.303131 313.137329 49.77924 314.129242 956.859497 315.157471 55.667259 316.143646 1096.298462 326.129517 182.36235 328.144562 4617.513184 328.163574 57.381374 328.18689 23.194363 330.160583 3164.556641 340.142365 524.854004 342.160248 17175.212891 342.178284 78.286728 344.185608 50.030502 371.187347 2782.256104 373.202179 6758.53125 373.243652 36.142239 373.347687 24.285069 374.229218 70.791641 END IONS BEGIN IONS TITLE=CCMSLIB00016266341 PEPMASS=322.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lopirazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20) INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266341 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266341 SCANS=2416 66.033333 321.481354 73.240311 21.292356 76.017677 270.491394 79.019012 120.402611 92.037064 167.74733 99.994476 155.723953 101.013824 121.135849 109.982063 92.19516 111.000969 147.438293 111.993645 212.235336 118.039909 193.489731 119.023193 104.107666 127.004951 507.693604 136.989899 569.432861 136.997147 39.326149 138.010117 73.126022 138.994858 397.131226 154.015671 306.005707 164.985229 670.689148 168.067734 69.34034 169.062836 130.552505 182.994797 99.490944 203.038055 261.634216 205.033554 68.605797 206.07077 59.55703 213.021866 93.064774 215.036392 95.240837 229.041229 195.966461 230.048477 2941.917236 232.046768 88.030373 232.063614 94.911736 240.031204 276.035614 242.023636 390.480713 248.997879 738.021118 250.99379 178.52269 257.035156 685.677673 258.043884 160.930496 259.028625 74.532799 266.02475 410.761108 268.018158 232.775406 269.035919 983.100525 271.029388 87.906754 276.005676 110.777588 276.993378 330.232178 278.989319 191.250458 304.004364 97.221176 323.024109 113.950226 END IONS BEGIN IONS TITLE=CCMSLIB00016266342 PEPMASS=343.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lopirazepam [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20) INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266342 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266342 SCANS=2417 43.015442 173.0 59.206284 11.0 71.048149 95.0 84.938553 11.0 86.953743 134.0 95.048485 108.0 95.085243 104.0 97.029404 83.0 101.002014 98.0 196.10408 93.0 206.378922 11.0 222.053665 11.0 266.076599 11.0 305.014648 11.0 344.648499 11.0 515.96405 11.0 652.003296 11.0 808.935669 11.0 844.700684 11.0 916.724304 11.0 989.815002 11.0 999.543091 11.0 1024.161865 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266343 PEPMASS=321.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mycophenolic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19) INCHIAUX=HPNSFSBZBAHARI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266343 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266343 SCANS=2418 55.016853 59.475113 77.037476 104.631401 79.020767 45.517529 79.053108 76.904411 91.05365 806.492432 103.054092 930.157471 121.061264 48.697044 131.048889 172.390594 135.079849 57.470047 137.061005 42.689758 159.043823 1511.635254 159.053055 93.547035 159.794754 25.291481 177.055389 158.186432 193.047638 35.234467 195.067108 125.752075 207.064941 3130.133545 223.058838 58.19231 261.110626 100.568253 275.126923 82.999802 285.113556 121.189674 END IONS BEGIN IONS TITLE=CCMSLIB00016266344 PEPMASS=410.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4365146 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12 INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27) INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266344 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266344 SCANS=2419 38.961891 24.754112 42.031109 39.738358 43.015602 69.608536 43.039722 77.738403 54.795078 17.619347 77.039421 126.497795 89.03849 38.205227 91.053482 100.395782 102.033791 46.545815 103.054169 671.239441 104.022491 19.066511 105.03392 41.746563 105.068916 35.383186 109.062843 17.410412 115.053741 130.922318 116.04995 290.784546 118.064888 120.181213 128.050354 113.125664 130.028671 550.530762 130.039581 30.727602 131.048843 32.548206 131.073776 72.726959 142.064545 152.726913 143.060516 905.037964 144.043411 77.083702 144.049118 23.626179 145.075241 28.317997 146.060059 1551.059692 146.070099 44.000145 146.076523 39.001511 147.055496 17.206785 155.088593 24.271353 158.060272 34.929054 160.0755 255.063599 161.071182 1340.943726 161.080475 48.414543 162.065445 15.125048 170.056915 67.429214 187.0867 12384.564453 187.10556 46.746685 187.112305 33.249832 188.107803 40.495674 251.126221 23.42602 410.106506 14.248195 410.116669 77.453278 410.143433 11.609167 411.237122 17.788012 END IONS BEGIN IONS TITLE=CCMSLIB00016266345 PEPMASS=432.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4365146 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12 INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27) INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266345 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266345 SCANS=2420 23.135193 11.0 38.726929 11.0 64.830421 11.0 66.684837 11.0 72.404945 11.0 74.564529 11.0 76.882492 11.0 99.359253 11.0 121.382904 11.0 214.080246 45.0 241.923431 11.0 242.079803 88.0 242.109131 11.0 249.03981 11.0 357.098419 11.0 404.343292 11.0 409.132568 11.0 431.303986 85.0 432.093689 170.0 464.799164 11.0 503.708191 11.0 606.978088 11.0 643.289978 11.0 732.499207 11.0 747.314819 11.0 778.284546 11.0 985.668884 11.0 1094.633423 11.0 1280.020874 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266346 PEPMASS=506.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tropesin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34) INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266346 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266346 SCANS=2421 43.014805 122.764946 74.014336 150.751022 77.035965 99.850594 79.054176 99.069733 103.053856 1535.981934 107.04705 448.665283 110.998688 1069.927734 111.009224 82.159355 129.011215 122.533867 131.048141 323.7948 138.984833 125.543816 138.994537 12940.829102 139.006256 1084.04895 140.991364 2618.951904 141.004333 283.623505 174.091583 2520.00293 276.138214 138.304779 312.079407 371.418304 460.313354 38.450211 END IONS BEGIN IONS TITLE=CCMSLIB00016266347 PEPMASS=528.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tropesin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34) INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266347 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266347 SCANS=2422 26.089319 11.0 42.18298 11.0 50.895889 11.0 57.031849 90.0 99.043259 98.0 112.07888 127.0 125.096611 111.0 157.102081 56.0 167.066696 98.0 184.500946 11.0 193.122101 32.0 228.721664 11.0 233.151443 68.0 263.158936 69.0 278.316742 11.0 345.24646 80.0 359.67926 11.0 378.738495 11.0 386.270264 11.0 519.365967 11.0 528.1073 85.0 635.99707 11.0 665.272278 11.0 967.998108 11.0 982.673218 11.0 1066.261963 11.0 1088.51062 11.0 1105.802124 11.0 1213.177368 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266348 PEPMASS=500.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glycovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1CC(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1COC(=O)CCC INCHI=InChI=1S/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3 INCHIAUX=MKGDNVHZSCXBKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266348 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266348 SCANS=2423 37.005268 88.57312 38.012577 465.751343 39.020916 1611.411255 41.036465 5522.648438 41.040939 300.571228 42.032719 134.778488 43.052288 13580.942383 43.060211 210.885574 44.047745 1691.134277 55.052959 638.116028 56.571663 91.849754 57.031532 168.28595 57.068657 3307.273926 58.06451 336.93692 65.037621 450.452881 67.040695 345.039642 67.053757 704.147644 68.048508 1033.540039 69.033226 391.568542 69.069641 207.090057 70.064888 214.514267 71.048286 21618.285156 71.053932 256.298798 71.059441 113.044579 72.043388 408.348999 72.080048 179.7117 74.095642 204.485962 79.054482 195.721344 80.04821 872.173401 81.033333 1070.088501 81.069397 215.124741 82.064644 7825.437012 82.077301 96.706642 83.048096 465.92865 84.043831 1605.506592 84.080383 410.854858 86.059593 909.677673 86.096245 3505.938232 92.049248 7501.615234 93.033058 79.502197 94.064926 1919.599487 95.049324 595.22406 96.044861 75.394302 96.080429 5860.896973 97.06459 83.437439 98.060265 407.968323 98.096405 97.984375 99.043365 1070.727905 100.075485 280.994904 100.11171 809.189331 102.091614 135.579834 106.064865 1610.988647 108.045395 459.856628 108.081596 120.569145 110.047592 89.149879 110.059784 22452.560547 110.068329 184.951874 110.095993 119.908501 111.043983 358.511993 111.07885 166.594391 112.076813 430.927399 112.110985 213.759552 113.060226 92.341927 114.091629 310.67569 115.074463 297.211273 115.099129 1159.768433 116.100105 86.281898 116.106949 5956.281738 118.062958 82.780815 119.072357 154.079849 120.080124 130.219574 122.060173 232.536591 124.075691 4526.694824 124.099068 77.950356 124.112106 1454.20166 126.054916 106.6064 126.128593 110.482735 128.070358 1376.770264 128.107437 1851.897949 131.085526 165.603104 132.08197 74.776825 134.095886 335.09201 136.11142 1606.141113 137.082855 94.221176 138.092087 188.802826 138.127792 17977.253906 139.149185 103.098938 140.107025 25667.583984 140.11496 389.904114 142.086716 148.932709 142.121918 548.018494 143.070587 1452.369995 144.139114 298.44519 148.111908 1254.456299 152.106857 333.273041 154.123215 687.324402 156.138779 537.338867 164.107483 1388.470581 166.123108 85335.796875 166.138199 1361.359009 166.496735 144.831009 166.504837 158.592377 169.086517 1536.00647 170.117065 287.04126 180.101837 2057.851807 182.118607 1165.374512 184.133728 14676.167969 184.154373 136.196075 186.137131 73.898331 186.148895 1989.335571 194.116913 202.497894 194.153107 98.817764 198.11084 399.039856 198.149094 528.532532 210.148712 599.452209 212.159698 148.5457 224.163818 191.303192 226.180237 137.179367 229.160156 108.017471 236.164642 20271.714844 252.161316 537.909424 254.175247 20755.810547 270.17099 344.371887 271.17572 89.479256 272.185669 2496.489746 298.202179 301.216278 324.217682 4056.478027 340.211639 1370.992432 342.227539 14276.483398 342.241791 115.812408 361.239563 90.669518 412.269257 5148.217285 428.264221 309.346008 430.279968 1781.389893 431.302368 250.481079 500.322357 1477.478149 END IONS BEGIN IONS TITLE=CCMSLIB00016266349 PEPMASS=372.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulverapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)c1cc(C(=O)NCC2CCCN2C)c(OC)c(OC)c1 INCHI=InChI=1S/C16H25N3O5S/c1-17-25(21,22)12-8-13(15(24-4)14(9-12)23-3)16(20)18-10-11-6-5-7-19(11)2/h8-9,11,17H,5-7,10H2,1-4H3,(H,18,20) INCHIAUX=SODOSTUXGWHQII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266349 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266349 SCANS=2424 42.034294 1003.758423 43.01767 85.843468 44.049953 2519.192627 44.742668 36.549629 51.023571 114.012779 53.038727 54.775414 55.054462 1531.415649 56.049782 809.116333 62.00626 370.216919 64.031616 352.22229 65.038933 561.791199 67.054321 1031.956055 68.049194 154.51413 69.070396 180.265762 70.065514 13129.300781 70.075325 141.518433 75.022491 444.581818 77.038643 1128.334595 78.002579 145.491699 79.054688 703.606018 79.05938 34.441433 80.025604 75.984497 80.047668 35.117256 82.041832 58.296097 82.066269 381.553589 84.080872 8706.921875 84.090263 92.78669 85.076149 90.248505 90.045067 126.841957 91.016777 61.691315 91.05529 82.372902 92.025475 1283.822388 92.050186 151.79567 93.057083 397.661621 93.995003 368.935425 94.04097 660.659058 94.064873 594.697083 96.08062 1411.150635 96.096077 87.508118 97.064827 160.324646 97.091843 31.047014 98.022614 29.866245 98.046364 34.288158 98.055267 12.084815 98.096497 45196.769531 98.10894 346.405426 98.183624 17.503542 98.208527 10.679069 98.382927 20.226843 98.38916 18.818911 98.505325 46.074818 99.015785 28.354893 99.03067 19.202938 99.093712 189.940536 103.018028 110.210823 105.03643 93.579552 106.040977 114.647011 106.069107 71.046013 107.012451 203.358002 107.048874 942.671265 107.073334 144.230225 108.044037 61.222931 108.05825 971.182251 108.079842 210.943375 109.027901 77.111908 113.106308 266.787872 118.041771 130.833344 120.020226 1371.606445 121.022141 71.058594 121.052025 115.874733 122.03624 1718.23291 122.059479 954.461426 124.050674 55.395226 125.060226 174.157394 134.038757 69.836861 135.043472 613.518616 136.038559 203.014877 136.051575 962.654114 136.074707 118.25663 137.023819 469.532135 138.088715 56.336491 138.982681 48.909088 149.0242 86.939934 150.031174 305.034302 151.063004 201.337616 152.04631 83.300667 152.067825 57.484997 153.054642 139.945786 163.036728 71.859505 164.033905 89.82415 164.048264 795.827026 171.981354 65.465134 179.055435 127.870621 181.04715 510.492645 183.981628 230.680008 184.990585 498.450439 214.015045 273.815338 215.023727 1250.651245 229.016891 460.835297 243.020416 375.295197 258.043274 29121.388672 258.062592 104.521294 258.087494 17.122295 259.266632 17.272062 260.039124 632.224487 275.074158 131.461288 278.161194 65.237236 312.084381 72.131439 329.115051 294.875763 341.117554 202.719193 370.142334 239.46373 372.159058 10786.154297 375.490173 27.599817 END IONS BEGIN IONS TITLE=CCMSLIB00016266350 PEPMASS=466.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIIB028 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C)c(Cn2cc(C#CCCOP(=O)(O)O)c3c2nc(N)nc3Cl)ncc1C INCHI=InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28) INCHIAUX=BMZGPNGECPQAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266350 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266350 SCANS=2425 69.033264 109.264503 77.038452 700.860901 91.053642 194.083817 93.06987 1439.247192 94.041214 284.831146 105.057716 108.592468 108.081566 93.218643 120.081146 6384.623047 135.06871 69.699059 136.075409 2166.103027 150.090515 3774.33374 165.103546 82.027031 190.11972 50.148499 195.005249 102.638321 218.11647 157.641052 219.041718 71.832672 316.094543 60.051323 318.111023 495.910706 332.150757 685.218323 335.137939 187.145767 350.160797 1842.897827 354.108185 90.811111 368.129608 1667.241577 386.138763 8998.317383 END IONS BEGIN IONS TITLE=CCMSLIB00016266351 PEPMASS=349.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD1480 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1 INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24) INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266351 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266351 SCANS=2426 42.033756 104.393738 48.984428 77.504402 51.023514 168.516235 53.038784 920.723877 54.033791 134.353638 55.0294 154.018051 56.050419 235.944061 57.01408 153.521912 65.03775 92.166496 66.033745 60.771645 67.028786 61.75087 67.041977 156.253555 69.044365 150.998764 71.029167 473.795135 72.024277 135.79686 73.979546 64.102936 74.040009 80.90699 75.994499 392.122314 77.991203 52.578453 78.034164 368.302002 79.030464 83.946716 81.044754 448.812286 82.039948 85.407219 84.024666 238.354752 87.99501 230.098389 91.030411 89.539513 92.050415 163.54892 93.045235 146.856628 94.039467 310.73877 95.059692 89.625259 96.024452 132.492004 96.055443 574.589966 97.019501 1057.990723 98.040085 2100.273438 98.070923 660.827698 99.03521 1101.206665 99.994293 64.586136 100.989487 185.298019 102.010445 84.155571 103.005486 790.924561 103.013344 86.582581 105.003853 58.932625 105.045181 747.516296 106.040825 112.838074 108.056091 443.651123 109.050423 301.679138 111.995834 82.802742 112.990562 52.224354 115.005661 200.452454 115.030144 148.828217 116.000549 165.516953 117.045319 170.06543 117.998466 91.391296 119.061096 688.762939 120.043579 184.622955 120.055664 759.463684 121.051857 246.328598 123.035347 109.06842 123.066475 10196.774414 123.074524 93.893944 124.065453 88.033905 125.050919 20240.634766 125.063248 149.975891 126.010635 52.156605 126.048233 211.284714 128.001328 295.668182 128.026031 77.98278 129.021545 561.737488 132.05751 62.938328 134.071014 181.34761 139.006195 193.686447 140.001144 413.963226 140.013901 89.231674 140.060471 98.554024 142.016891 147.361526 142.076462 53.638153 144.020462 298.801483 144.056473 89.815681 145.027161 1056.063232 145.050461 148.84903 147.022842 61.205643 147.066727 990.951599 148.061432 1249.306274 148.074554 265.304779 149.084351 93.719254 153.023682 76.477127 154.01709 132.837494 156.030945 533.105591 157.02739 890.739014 157.035629 131.50621 159.024399 58.041134 159.067886 67.134521 161.083405 295.317688 162.077057 2838.807861 162.093262 62.368679 166.01561 94.267212 167.012848 223.940491 170.022324 214.230408 172.018616 54.847366 172.060501 269.706177 173.072662 63.680698 174.077927 104.755173 175.068909 65.821999 180.030548 142.078857 181.026474 298.219818 183.043015 3756.397461 183.05159 181.149521 184.037735 381.731018 188.081238 248.679031 189.088196 4766.304688 191.013931 59.599045 195.04332 70.212746 198.054504 234.501953 208.038467 2807.28833 208.05719 91.217377 209.058289 62.499714 210.055191 155.832047 215.105286 56.349792 224.055954 857.016357 224.067093 83.668228 225.053207 67.049515 225.065018 29132.958984 225.080429 180.692169 226.052246 179.457336 251.081116 1438.320923 252.041855 82.399536 296.10495 72.015251 297.112305 90.063873 299.11264 57.113052 302.089752 81.347656 329.102325 161.854416 332.084351 192.431839 349.10907 10263.729492 349.125458 101.692345 349.132965 79.32399 350.103943 140.784103 351.105927 970.675476 END IONS BEGIN IONS TITLE=CCMSLIB00016266352 PEPMASS=337.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ar-H047108 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12 INCHI=InChI=1S/C20H24N4O/c1-5-15-8-6-7-12(2)17(15)10-22-18-9-16(19(21)25)11-24-14(4)13(3)23-20(18)24/h6-9,11,22H,5,10H2,1-4H3,(H2,21,25) INCHIAUX=IDSZXCFCCNVXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266352 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266352 SCANS=2427 39.023357 110.646011 41.038929 410.49118 55.05447 837.555176 77.038589 1334.18396 79.05407 1696.279175 91.053986 8432.040039 91.062714 99.761757 92.061493 83.110504 93.06974 2442.097412 103.054787 1212.236328 105.045502 99.965294 105.069893 25773.064453 105.08107 191.829987 106.063828 63.854961 106.078568 43.650326 106.441704 26.532162 107.085678 1608.510254 108.147873 39.280094 115.054222 5070.525879 115.070091 39.938942 115.720886 10.300071 117.069595 4803.329102 117.079948 231.457657 118.077599 5113.023438 129.069824 290.039032 131.085434 11332.279297 131.098495 112.508888 132.969147 66.833359 133.073151 69.908218 133.090576 122.812721 133.101334 52676.621094 133.113983 164.004593 134.331375 23.997412 134.536926 14.497176 143.059906 104.018921 204.098877 203.38768 205.108261 567.282532 217.106598 13.215559 337.202393 23.326534 END IONS BEGIN IONS TITLE=CCMSLIB00016266353 PEPMASS=326.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tolterodine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3 INCHIAUX=OOGJQPCLVADCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266353 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266353 SCANS=2428 57.107792 11.0 72.081009 111.0 77.037689 226.0 91.054642 323.0 115.05407 408.0 117.069427 100.0 119.057541 122.0 119.084961 88.0 121.067574 112.0 147.080017 220.0 179.082901 108.0 191.708969 11.0 197.095963 263.0 284.199249 66.0 326.246826 199.0 326.258148 108.0 823.323486 11.0 1096.363037 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266354 PEPMASS=605.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR 139317 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)O INCHI=InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43) INCHIAUX=LIOKMIQQPDDTNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266354 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266354 SCANS=2429 55.05431 1565.095703 55.063747 11.931836 58.027481 22.722345 70.065308 288.148621 81.070488 150.08107 83.048668 99.446533 83.085518 2475.451416 83.092056 32.641811 84.080589 61.995689 93.05616 17.723616 94.065414 318.640961 97.064896 109.920944 98.096313 1643.943115 98.106964 55.355354 98.984695 15.914995 100.112701 665.612854 106.065575 331.668304 109.063744 20.100964 121.076141 4253.541992 121.083015 44.450249 121.090637 49.308418 122.060669 24.142124 122.56955 31.854166 123.090347 30.751356 126.000496 22.316608 126.044823 25.281855 126.080162 42.496964 126.091225 54460.964844 126.097549 31.226803 126.104362 886.332642 126.110748 23.122753 126.415268 89.184166 126.422386 75.036209 126.677299 15.20232 126.77523 24.246571 126.870033 25.976669 126.891373 23.135021 126.931435 19.845926 127.022713 22.144142 127.087608 88.768311 127.120148 33.582062 127.174126 13.264794 127.469879 11.193121 127.943161 10.300426 128.093155 51.207214 132.044327 535.89032 132.079819 63.392693 141.100922 17.688295 144.080826 3397.619873 144.088196 69.691765 146.096207 177.251709 149.07103 165.022293 150.054657 305.417023 150.07486 34.941532 155.114304 20.120146 156.080978 37.90226 157.074173 36.407681 158.093719 21.998993 165.065857 51.065971 167.081314 3498.995605 167.094788 30.328543 168.08992 33.470173 172.09906 58.626514 173.105911 663.702332 173.110352 128.965317 184.075897 999.380188 185.105972 20.162844 185.109833 71.792854 193.062622 43.824787 199.084122 75.295212 201.101852 101.860298 210.877045 17.111259 211.180374 16088.24707 211.191299 28.389729 211.198181 106.520691 211.211502 35.081322 212.087296 55.80212 212.121582 31.050659 212.197632 19.838821 212.208725 15.366893 222.087906 95.531403 228.110428 24.391256 228.117462 53.037655 239.175369 9065.777344 239.193314 33.191475 239.930664 14.314513 240.205017 17.23542 241.185883 37.482727 278.164337 54.140648 304.14444 49.455746 306.159424 37.109932 312.164764 35.068821 312.172455 265.663086 316.112915 12.175881 321.167572 11.979116 322.150604 30.919601 322.157623 40.470749 332.138947 114.359543 332.158051 46.689274 333.149689 22.29141 334.14447 33.521614 340.164917 23.396053 340.168365 20.730242 349.155975 78.867035 349.166748 290.843628 350.139099 67.365135 350.150116 3189.568848 351.155609 106.61676 352.145966 40.356827 367.175842 1895.737305 368.167236 38.035622 368.201813 56.365627 377.161346 97.37101 378.167236 42.855888 439.270355 23.507765 462.250031 22.968557 488.224457 18.778292 506.240234 451.031464 END IONS BEGIN IONS TITLE=CCMSLIB00016266355 PEPMASS=607.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TMC647055 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14 INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37) INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266355 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266355 SCANS=2430 55.054291 79.88887 58.065655 220.248917 70.067238 50.576672 72.080635 80.996254 84.088295 39.493492 86.059341 47.634769 99.093018 53.194843 100.07547 2261.26001 100.085152 38.374622 112.073509 58.43446 112.097153 38.995155 126.085243 16.941797 139.111771 25.034948 234.088455 28.93733 248.105301 80.665596 260.108704 30.435272 262.088226 29.551369 288.101746 226.311401 302.109436 14.754357 316.091858 109.226547 316.097229 95.241234 316.102905 14.233076 344.164734 44.105404 345.160278 339.520325 345.172852 26.293835 359.175598 66.142296 366.143982 32.436321 370.182343 425.289368 373.153381 856.623169 387.168121 66.288033 389.151642 34.836575 398.175507 539.947937 399.165497 32.768581 413.187195 24.518148 417.199219 44.389721 418.208221 72.707275 418.217896 46.165894 427.237885 1692.208008 428.190216 18.912474 428.263367 28.98526 444.1875 63.950706 445.222137 28.252186 446.207611 2163.302979 446.225037 22.506922 447.230347 44.289906 452.233246 1286.251465 453.217224 52.740829 454.980103 11.691313 455.233276 4672.302734 455.257477 113.277245 457.220612 30.608063 457.227325 13.213343 457.244812 45.168034 457.250214 28.796152 459.190247 16.105049 460.204285 26.582693 469.241058 35.383141 469.249237 59.56506 470.238251 318.978485 471.212891 24.652222 497.242432 40.21236 499.283752 69.490936 500.275909 23.198786 500.293579 61.45599 510.269196 25.968704 510.27594 45.12035 526.267456 33.139832 526.274475 64.280678 527.300964 62.117828 527.307434 89.528587 528.264893 35.719017 528.285095 8128.751953 528.317871 110.019386 607.254944 125.015182 607.266296 44.291595 608.266602 36.298763 END IONS BEGIN IONS TITLE=CCMSLIB00016266357 PEPMASS=317.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isatoribine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2 INCHI=InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18) INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266357 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266357 SCANS=2432 43.030228 142.097153 44.979923 57.211952 45.045174 123.138084 59.990196 49.760925 71.99012 105.421112 84.960052 1279.189453 85.031059 95.264694 87.002258 323.011505 102.970055 45.092873 113.046959 72.584602 114.995499 130.228973 129.022858 3549.18042 129.035995 130.376282 130.009216 121.519211 142.991592 136.280029 157.018356 2207.709717 162.97374 457.962921 167.986389 97.5355 185.012558 5656.475586 END IONS BEGIN IONS TITLE=CCMSLIB00016266358 PEPMASS=350.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Panobinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCNCc2ccc(C=CC(=O)NO)cc2)c2ccccc2[nH]1 INCHI=InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25) INCHIAUX=FPOHNWQLNRZRFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266358 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266358 SCANS=2433 42.034035 54.312767 50.01416 30.194487 91.054436 395.773804 103.05368 289.129333 115.054291 464.686096 116.061844 549.075623 116.070648 80.714073 117.057533 64.759483 130.06633 370.235718 131.087662 66.303162 141.069794 128.971512 143.073166 3327.197998 143.085419 73.408028 143.094574 82.393692 144.057495 756.100037 146.097122 351.298309 157.088028 107.08535 158.058731 328.872498 158.096527 8714.740234 176.069199 623.852783 END IONS BEGIN IONS TITLE=CCMSLIB00016266359 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9749339 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C INCHI=InChI=1S/C13H23N3O4S/c1-4-19-12(18)6-5-11-13(16-21-15-11)20-8-10(17)7-14-9(2)3/h9-10,14,17H,4-8H2,1-3H3 INCHIAUX=DBEGNXOXYRIVLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266359 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266359 SCANS=2434 39.023167 118.382095 39.028263 100.989151 42.034336 118.268356 43.017956 315.644836 43.054516 990.609192 47.989983 100.791321 56.049725 22283.957031 56.058914 176.495834 58.064812 645.444275 59.990227 794.785522 61.012394 102.428215 68.049377 77.818443 72.080803 3191.112061 74.005829 639.433228 74.05999 10765.485352 74.06881 31.05154 75.071083 31.252083 86.005424 1690.633423 98.096397 6634.472656 100.040413 158.832016 104.016708 725.72876 111.984734 760.777344 116.027 92.344116 116.107338 13425.841797 123.057495 73.645027 129.011978 8300.62207 132.01088 1369.005493 155.027252 470.937408 157.006546 4072.738281 160.042786 824.97522 183.022476 414.316986 185.036621 479.983521 203.050797 124.422783 212.047592 94.642319 213.032928 1881.627197 230.058426 680.717896 231.042068 493.522766 258.088318 601.333069 259.074982 5302.802734 276.100525 741.705444 300.138611 328.238312 318.148102 3836.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016266360 PEPMASS=368.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Soraprazan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOC1c2c(NC(c3ccccc3)C1O)c1nc(C)c(C)n1cc2 INCHI=InChI=1S/C21H25N3O3/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-12-11-26-3/h4-10,17,19-20,23,25H,11-12H2,1-3H3 INCHIAUX=PWILYDZRJORZDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266360 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266360 SCANS=2435 59.049583 2035.433228 71.059662 72.030952 77.038811 302.292297 79.055016 707.062927 91.054192 937.88031 103.055099 191.005188 105.033211 282.371796 107.05056 177.396866 109.077324 75.225403 118.06456 146.330276 118.585167 24.717213 120.06562 93.775528 131.048721 89.091484 145.062317 103.268028 145.076202 1547.685181 159.091888 1694.076172 160.099197 5368.749023 161.094269 439.983856 170.071777 260.233704 172.085281 626.457642 174.101929 942.984009 186.102829 5335.217773 187.086746 1601.238892 190.097839 1891.70874 198.100266 139.826187 200.080872 326.659943 201.089401 2816.576172 201.10994 91.974167 217.11586 89.859688 247.123459 76.483429 248.138657 639.740112 250.132782 268.66098 260.11795 57.973499 261.122711 255.79332 262.134003 2408.566895 264.149506 5360.459473 274.133728 9230.578125 274.151489 211.691162 274.91748 24.407774 275.118103 290.477112 292.144348 32340.875 292.162811 165.929596 293.109741 57.854404 369.201263 99.871429 END IONS BEGIN IONS TITLE=CCMSLIB00016266361 PEPMASS=353.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Encainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1 INCHI=InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25) INCHIAUX=PJWPNDMDCLXCOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266361 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266361 SCANS=2436 39.021545 64.3545 44.049976 562.206909 51.022518 121.278305 55.052479 108.128456 63.022003 40.377232 67.054527 602.829651 70.065048 523.816345 70.074379 98.308609 77.03849 7000.839355 77.04425 70.741852 77.633987 19.91522 79.054077 944.891541 84.080994 221.282578 91.054161 302.621185 92.025497 2249.951416 95.04776 399.702789 95.085907 321.223175 98.096336 1478.105103 105.045235 131.162048 106.064972 221.768204 107.049271 5098.331055 107.055473 86.302193 107.062012 121.979454 118.06395 136.455246 121.065063 1197.360962 125.059921 810.640076 126.12635 119.517136 132.044128 729.513794 134.927658 50.83287 135.044128 79078.75 135.056992 1943.000366 135.190048 20.088245 135.254044 11.896148 135.380402 57.578362 135.387787 45.357395 135.675659 21.069183 135.692322 16.517963 135.714737 14.278348 135.738739 44.770473 135.757111 39.080456 135.766296 15.213418 135.779953 14.183948 135.86232 17.961128 135.927811 26.870159 135.989166 12.514258 136.036163 80.095123 136.068726 14.244778 136.124237 30.130306 136.157486 21.715307 136.381149 28.205219 136.848053 18.38529 136.969482 16.907299 184.113159 59.055817 213.136459 64.674858 214.141449 24.564833 217.170242 41.220993 224.106659 474.513916 226.123352 250.862549 228.101807 37.348309 230.155182 76.115135 236.106491 41.555824 335.211334 1423.914185 351.20575 78.959091 353.222321 10572.128906 353.24646 138.664841 354.247833 73.43512 356.807831 25.226372 END IONS BEGIN IONS TITLE=CCMSLIB00016266362 PEPMASS=425.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MCHr1 antagonist 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1 INCHI=InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28) INCHIAUX=HHCYCBKPWYJVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266362 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266362 SCANS=2437 50.43198 27.490431 51.023895 167.784637 65.038757 75.689835 77.038681 4642.600098 77.049858 82.859962 79.054428 3532.937988 79.065659 31.831766 95.049332 73.284599 105.033371 2479.496582 105.043922 185.002914 107.049614 299.044495 134.976318 18.005678 134.987061 28.416023 135.006042 71.96624 135.02655 118.646767 135.044067 95693.195312 135.057877 1400.624146 135.14212 47.41613 135.195404 23.654091 135.380402 102.74791 135.388382 45.958279 135.685226 20.039242 135.818787 35.557381 135.834625 28.545685 135.844223 16.796095 135.884964 19.573072 135.9375 34.649536 136.010605 34.19207 136.040573 28.309284 136.101852 14.139463 136.332977 27.030813 136.345703 13.664876 136.607544 30.627234 136.85968 25.122726 137.004181 14.385221 END IONS BEGIN IONS TITLE=CCMSLIB00016266363 PEPMASS=448.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6442925 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12 INCHI=InChI=1S/C23H18FN5O4/c24-17-7-6-15(21-26-13-33-27-21)19-18(17)16(12-25-19)20(30)23(32)29-10-8-28(9-11-29)22(31)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2 INCHIAUX=PWHYZONBXFMWNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266363 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266363 SCANS=2438 51.022205 12.579218 77.038551 1928.393555 77.045631 46.864872 95.04985 89.280388 105.033424 10866.816406 105.046059 183.420609 122.041725 123.68692 132.025253 29.965094 147.035583 109.208687 161.025757 15.467224 174.045761 652.174377 174.092636 48.21806 175.030014 309.548035 191.116989 49.323502 202.040817 4809.651367 202.055832 48.414825 203.056122 23.367174 203.139099 10.304221 230.01387 12.055608 230.036209 6551.499023 230.047379 48.287781 END IONS BEGIN IONS TITLE=CCMSLIB00016266364 PEPMASS=336.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=isoxicam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1 INCHI=InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19) INCHIAUX=YYUAYBYLJSNDCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266364 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266364 SCANS=2439 42.033981 94.052032 44.013702 61.398678 44.049713 314.257812 51.023319 41.278934 53.040195 96.613182 54.031956 25.991837 55.017868 46.369377 56.01416 62.849518 56.049294 38.812599 57.03413 15.610715 58.028877 206.571594 69.008392 50.183781 69.044487 112.144356 69.991829 174.696472 70.028969 51.98085 71.060684 97.865417 72.04425 343.971436 77.038567 269.760193 77.041878 13.042212 83.024689 151.217941 85.009773 21.46316 91.054581 433.185791 97.010933 429.048981 99.055466 4852.867676 99.066437 29.333612 104.025482 155.277466 104.051842 47.739975 105.032677 307.93811 108.004189 19.681208 109.012108 119.268501 109.038689 19.201094 117.055183 39.054581 118.062164 75.120186 120.020676 64.640343 122.98954 24.360565 125.006226 136.809067 125.031631 98.241043 125.034813 1125.120239 126.045738 45.25819 126.066673 76.836227 137.004745 102.15638 140.044296 47.733223 140.999619 71.957352 146.06012 227.059555 151.993607 101.865723 153.000748 612.933167 164.016739 191.554138 168.995865 605.012573 174.055496 22.859814 182.025848 91.118011 210.021347 1166.855225 210.029892 20.400517 212.017639 45.472012 END IONS BEGIN IONS TITLE=CCMSLIB00016266366 PEPMASS=389.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD1981 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1 INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25) INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266366 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266366 SCANS=2441 145.077194 118.209702 159.09169 2925.629395 159.105835 39.375526 160.075668 51.423717 189.048431 88.838028 201.100525 145.27002 204.08931 4495.780273 205.07489 270.241364 231.07869 69.075684 235.042389 54.9562 235.053665 961.842041 246.100037 3146.455322 346.053894 82.482841 347.056335 166.391724 347.063873 44.626987 END IONS BEGIN IONS TITLE=CCMSLIB00016266367 PEPMASS=373.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=finasteride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C INCHI=InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27) INCHIAUX=DBEPLOCGEIEOCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266367 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266367 SCANS=2442 41.039093 319.262787 43.05476 49.265194 44.013615 233.599838 55.017872 266.967896 55.054676 271.800232 56.050529 75.071541 57.069962 2621.610107 57.078133 102.137192 67.054092 609.416565 69.02494 33.368549 69.033516 2019.838013 69.071312 67.620758 70.065811 40.767563 72.044579 786.623535 77.038277 153.781113 79.054016 352.624573 80.049873 77.959618 81.069717 963.427795 81.08181 27.412949 86.059853 197.36734 91.053635 215.895844 92.047829 67.09404 93.07016 1103.021118 95.08522 1708.201782 96.044991 277.435486 96.081871 100.664055 97.100609 85.947449 98.060028 215.600525 105.069756 689.349304 107.050301 61.913177 107.085297 574.927612 108.049896 29.405354 108.08165 60.793892 109.052299 125.721214 109.064827 62.53561 109.100296 186.235168 111.080681 75.587013 117.069908 23.308645 119.085747 601.1474 121.063156 129.880188 121.100365 403.018768 122.059662 186.031204 122.094566 72.236115 124.075974 100.981422 126.093468 49.861237 129.068329 121.789795 131.08522 393.037079 133.101364 417.392792 133.110199 32.372864 135.115906 162.573975 138.089096 70.300941 143.084869 139.829208 145.101456 430.51059 147.116486 246.226486 149.13356 38.802868 149.137589 36.248627 150.091599 55.796822 155.084656 53.948238 155.257767 15.8101 157.100739 113.807808 159.078415 35.252151 159.116638 56.232552 160.077637 14.605791 161.095291 41.664986 161.132431 42.205135 163.116486 63.826462 169.09967 80.168541 171.117371 56.407227 173.132019 91.861488 174.101715 31.194448 175.148346 329.224335 178.120621 29.753176 186.134628 41.786423 187.148636 161.014954 189.164001 184.242691 201.124115 18.371317 201.131546 18.845747 201.164642 55.22229 203.180817 67.155945 211.149658 34.710014 213.126801 38.472061 215.143997 64.661629 220.170059 86.501579 227.180847 80.962494 229.157318 26.597095 229.195114 65.646469 232.171341 68.549271 237.163361 95.095673 246.183487 96.424644 249.195328 113.237564 255.17131 184.533951 257.189178 66.083344 272.197205 114.263733 274.214844 91.349503 282.184631 67.766876 300.193665 54.231739 305.259521 4400.310547 305.276184 31.429281 311.384735 33.551632 317.22403 1323.567627 331.278778 36.039097 355.275299 174.631241 373.265717 40.392761 373.284821 15291.452148 373.31134 85.900414 374.590759 23.263323 375.893829 13.61037 END IONS BEGIN IONS TITLE=CCMSLIB00016266368 PEPMASS=413.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=160588-45-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12 INCHI=InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2 INCHIAUX=MUJBUUDUXGDXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266368 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266368 SCANS=2443 77.028442 57.789436 84.035828 48.074955 85.031776 31.996944 91.041771 444.75061 91.054848 52.415489 97.032585 776.352661 105.03273 239.565994 111.047989 11962.368164 111.06163 85.867416 111.616096 24.198038 111.786163 13.341126 112.056808 127.065948 112.121475 15.291183 165.068329 40.714306 178.078659 138.615204 193.063843 360.911957 207.080002 3917.841797 207.091034 34.457516 208.21637 20.899796 208.669998 21.527096 227.086136 51.625328 229.100266 12.513308 254.097183 526.824158 255.081436 30.429613 274.103058 212.065079 282.092438 153.859467 284.079315 143.40448 284.089813 174.711792 302.097656 6816.305176 302.112549 64.830734 302.125824 42.03693 303.10495 18729.34375 303.126465 157.011246 303.158752 35.274437 303.650055 18.598255 303.89743 10.703192 304.122467 36.357319 304.528412 19.728882 304.963074 11.509061 305.103058 36.353806 END IONS BEGIN IONS TITLE=CCMSLIB00016266369 PEPMASS=439.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pranazepide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1 INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32) INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266369 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266369 SCANS=2444 77.039223 482.527649 89.038765 2458.23877 103.054482 834.315308 116.049416 5243.097168 128.048889 215.452347 130.065552 3523.136475 134.03981 144.61647 144.044601 18106.681641 144.710022 24.151764 144.917343 32.155296 145.059906 45.534702 155.060364 119.0 158.060623 596.313538 173.051361 132.155289 231.091949 93.384705 251.082062 193.95108 251.098007 80017.632812 251.117218 962.569702 251.23494 22.537058 252.08049 152.240005 252.833786 11.307647 253.035355 30.078236 261.082733 223.548233 277.074524 573.323425 277.083588 358.860138 278.107819 286.168243 279.092773 41338.71875 279.350922 30.77059 281.106873 150.615875 296.119293 336.24707 378.136078 248.319382 394.13681 1226.893799 422.130646 703.575317 END IONS BEGIN IONS TITLE=CCMSLIB00016266370 PEPMASS=493.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eth 615 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3nc4ccccc4cc3)cc2)cc1 INCHI=InChI=1S/C31H25FN2O3/c32-26-6-3-4-23(18-26)20-34(19-22-8-10-25(11-9-22)31(35)36)28-14-16-29(17-15-28)37-21-27-13-12-24-5-1-2-7-30(24)33-27/h1-18H,19-21H2,(H,35,36) INCHIAUX=KRCUWCAUDKTMPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266370 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266370 SCANS=2445 107.049355 1858.186401 109.04496 5958.904785 135.043945 5097.790527 142.066055 186.724426 143.072052 1755.231689 248.106903 326.464417 248.114136 141.113174 350.11908 937.684204 END IONS BEGIN IONS TITLE=CCMSLIB00016266371 PEPMASS=352.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pirenzepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1 INCHI=InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26) INCHIAUX=RMHMFHUVIITRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266371 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266371 SCANS=2446 42.033638 1903.729736 42.038906 97.970871 56.050304 93.133377 58.064457 187.650421 69.994858 68.040169 70.023697 36.98418 70.06456 36874.109375 70.074928 364.337067 70.082085 14.230265 70.131813 24.565937 70.27919 14.958758 70.307426 14.433606 70.453209 13.327368 70.618248 12.492497 70.624489 12.881356 70.838287 11.832724 70.876793 10.783887 71.062088 69.55645 71.186165 11.120797 72.079903 105.452095 77.038803 150.756866 82.06369 170.700027 83.05912 46.521755 84.080421 94.635376 85.074562 84.952583 93.044556 208.460022 97.073967 54.47607 98.083504 4338.244629 99.078384 22.087601 101.105751 86.593513 104.048599 65.159821 105.03299 90.506081 111.091408 139.039169 112.097511 87.022499 113.065636 27.229502 113.106773 17656.892578 113.115196 93.756752 113.122902 26.189213 113.824921 10.479993 113.94352 11.789533 114.102074 106.883728 114.117325 40.985512 114.580292 12.680781 114.698997 16.763435 120.057106 52.178696 141.100159 147.820251 196.062958 315.736023 196.086685 478.341187 206.073425 49.264568 212.081726 247.49472 214.08931 34.821716 224.081772 1098.480835 252.077362 3183.898438 334.091431 23.845394 352.175873 257.122925 352.182281 36.046501 END IONS BEGIN IONS TITLE=CCMSLIB00016266372 PEPMASS=311.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aplindore [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1 INCHI=InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21) INCHIAUX=DYJIKHYBKVODAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266372 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266372 SCANS=2447 65.038307 4528.418945 91.053925 120035.125 91.790802 21.974642 END IONS BEGIN IONS TITLE=CCMSLIB00016266373 PEPMASS=380.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxypertine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(CCN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1 INCHI=InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3 INCHIAUX=XCWPUUGSGHNIDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266373 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266373 SCANS=2448 42.033447 908.041626 42.038162 76.259216 44.049316 97.020828 55.041084 57.354717 56.048679 102.916733 68.049088 80.947266 70.064529 15835.805664 70.076981 120.862175 70.833801 20.885031 70.904526 13.86634 77.03817 497.603607 79.053116 65.688873 82.064552 361.408936 82.078156 22.989805 91.053757 80.155945 97.075851 288.41983 104.048897 5374.507812 104.059456 155.030258 104.859215 21.096664 117.056969 159.191956 118.057999 23.549936 120.078873 267.80127 129.068665 92.415878 130.064987 134.086716 132.080399 11589.005859 132.092209 152.949081 133.06015 16.865335 142.064423 59.761036 143.072632 73.772896 144.080231 323.696442 145.089844 15.653995 146.058701 117.843994 146.071472 48.644825 146.094238 41.429836 147.091141 392.309631 156.079529 106.395157 157.060165 42.626709 157.088074 456.672852 159.067642 122.996994 159.087357 30.800537 160.075134 729.928406 160.099197 2588.58374 161.083282 36.450607 172.07518 679.099915 172.085297 86.941269 173.076279 43.693089 173.107635 142.384781 174.090744 1615.51001 174.100418 99.981903 175.0625 60.210659 175.12291 14696.537109 175.132309 56.851166 175.137634 17.096325 175.145676 26.62121 175.900391 15.741221 176.118652 32.71423 176.136703 94.904503 176.359467 25.877071 177.03421 12.180168 177.079117 169.462952 178.098557 28.175724 185.084396 313.811615 187.099457 2289.540527 188.070724 912.0755 192.102249 220.273117 202.086441 1019.648193 203.093353 1603.644653 203.107559 76.797081 218.117706 12918.753906 218.133087 40.407001 218.139633 100.973686 219.113419 34.608631 219.162308 12.493703 219.580597 18.069874 END IONS BEGIN IONS TITLE=CCMSLIB00016266374 PEPMASS=415.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=diltiazem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266374 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266374 SCANS=2449 43.017311 58.947491 44.052219 53.591206 57.057098 256.14093 58.064762 1040.723389 65.037354 67.860687 70.064545 430.044617 72.043808 50.573586 72.08036 3651.987549 91.053772 169.818756 93.0578 111.032181 93.068779 77.292633 94.040878 84.86351 109.010139 8198.490234 109.02552 48.997898 109.063705 808.802856 110.019432 77.959145 110.026886 38.98716 111.004852 77.689156 117.056587 337.469452 118.064804 582.188721 121.064484 1761.936401 124.021584 107.837471 135.014313 92.629166 135.080658 88.486671 136.021606 217.551666 137.059586 2823.746338 147.078171 53.377609 147.085068 22.937231 149.030441 76.887093 149.058456 233.592636 150.036697 21268.873047 150.045166 96.486107 150.76358 14.587553 151.050201 20.466284 152.032089 300.865265 152.053818 98.688515 161.107208 59.465275 163.045547 128.191528 163.074738 70.864815 164.015457 172.196457 166.478806 27.302252 174.037857 173.109802 177.054916 201.049316 177.927216 24.801598 178.032089 43307.226562 178.048676 258.101562 178.058319 37.611774 178.42009 35.629841 178.428528 23.266834 178.788315 19.075769 178.816467 12.674112 178.963898 14.500983 179.060776 27.378887 179.536072 12.892736 179.752579 16.155598 180.027512 891.428162 191.039383 1267.331787 223.089859 368.87738 234.051514 64.384171 234.060226 123.872124 236.06012 14.169673 253.052567 31.276728 310.090454 1819.892334 312.104095 508.283478 328.098724 163.525757 328.104553 246.733582 355.151306 50.60017 356.156738 61.441883 370.111298 215.447845 371.115204 58.999622 415.168243 120.410393 415.178131 155.353317 416.16983 94.84269 END IONS BEGIN IONS TITLE=CCMSLIB00016266375 PEPMASS=448.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ronacaleret [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(F)c(F)cc(CCC(=O)O)c1 INCHI=InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31) INCHIAUX=FQJISUPNMFRIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266375 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266375 SCANS=2450 41.040108 75.711723 55.016617 39.302731 56.048946 7365.865723 56.055645 176.149918 56.097477 17.987848 57.034622 97.702332 57.06953 487.582581 58.064968 92.57457 69.069267 25.660456 74.059494 2247.103516 77.037804 30.521544 91.05394 719.523071 115.053429 833.648071 116.062248 95.704643 117.069397 23667.644531 117.076797 114.869072 117.08313 220.294113 117.76416 17.102774 117.832611 15.516068 117.894028 21.745577 121.043831 289.724396 127.033943 96.548264 129.046417 47.331425 129.068344 147.72229 131.075699 43.102726 131.084885 4001.309326 132.100433 16.056772 133.044403 123.502121 135.060059 10.710011 139.054642 53.081142 141.051987 39.175285 143.030319 46.252411 147.058304 27.497677 149.039459 356.202148 157.046356 150.080673 167.030289 81.122025 167.066162 121.475204 169.046814 637.901367 173.133301 403.083679 178.065964 62.773575 181.045914 3099.124756 181.057358 45.592293 185.040726 849.229248 185.049408 32.974236 195.060928 567.46936 198.072479 233.65506 199.054062 63.509666 202.040405 48.553596 212.093231 24.486719 222.072281 27.230463 223.056183 3622.954346 223.075027 40.668877 230.031311 16.607691 238.08577 124.3955 240.080948 200.946442 240.089172 22.427595 241.067032 623.549072 241.091019 20.692297 258.093292 1383.684814 276.104065 13354.358398 276.12262 15.148748 277.692169 11.529126 278.449097 13.412916 END IONS BEGIN IONS TITLE=CCMSLIB00016266376 PEPMASS=397.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mocetinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1 INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29) INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266376 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266376 SCANS=2451 51.02264 39.326321 77.039223 112.94342 79.053558 379.54425 80.048683 82.257774 89.037712 1239.227661 91.052963 80.03717 105.032761 131.72226 105.042999 42.454052 105.056084 223.318207 105.064659 66.836151 107.060249 352.214081 116.04879 141.537415 118.040489 218.476303 129.045135 49.465118 130.052338 95.601967 131.059448 200.659439 133.052872 51.186398 156.05513 428.978333 157.075851 28.110565 173.082626 162.723297 174.059189 64.660919 174.065887 120.829826 183.067383 62.613197 185.083603 68.218124 195.092072 81.262169 197.106613 118.758759 207.091644 1845.68335 208.09256 61.016891 208.305237 11.655964 246.105957 76.33654 260.104401 74.318123 261.11319 2383.424072 288.984985 12.166952 289.108246 7249.063477 289.126038 88.120483 289.137939 29.207102 290.234161 28.528713 291.25647 11.73697 307.119354 182.512131 379.168091 748.185242 380.153473 12.371437 END IONS BEGIN IONS TITLE=CCMSLIB00016266377 PEPMASS=455.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(4E)-SUN9221 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(=NO)c2c(C1=O)n(CCCCN1CCC(C(=O)c3ccc(F)cc3)CC1)cc2 INCHI=InChI=1S/C25H31FN4O3/c1-28-14-11-22(27-33)21-10-17-30(23(21)25(28)32)13-3-2-12-29-15-8-19(9-16-29)24(31)18-4-6-20(26)7-5-18/h4-7,10,17,19,33H,2-3,8-9,11-16H2,1H3 INCHIAUX=NJODDWBWSIFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266377 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266377 SCANS=2452 44.04921 3064.239014 55.017178 143.354736 55.053772 1066.792603 56.049278 315.052673 58.064289 352.7453 67.053833 90.133362 68.0494 109.424606 70.064415 175.98291 78.033173 121.265221 79.054947 62.145287 80.049309 380.127045 82.064987 158.858444 84.080116 618.306335 88.040375 504.580872 91.05349 125.460129 92.047684 199.065125 93.044464 80.164963 93.058029 130.11145 94.064606 269.241486 95.059746 115.280388 96.043137 65.786179 96.079971 335.56366 98.09523 1451.602051 102.054901 84.815773 104.049767 171.467239 105.043961 511.316986 106.027908 139.525009 106.06546 280.361603 107.059395 469.097351 107.069939 283.208099 108.044342 99.640991 108.088539 109.012321 109.036575 60.848942 109.043785 502.22052 110.095398 453.552429 111.056114 131.462036 112.111771 117.437111 117.058205 75.858376 118.051674 250.220337 119.060356 1121.653687 119.072098 525.371399 120.080704 1494.306274 121.041748 62.658749 121.077103 104.458267 122.08461 93.597733 123.023544 2115.077148 123.053551 98.815147 131.060043 416.234863 132.031189 112.39283 132.067596 302.400848 132.07962 308.106079 133.038864 512.997864 134.095612 1449.392822 135.061646 303.013397 136.112366 115.110603 137.120071 170.114517 143.060898 85.047752 144.064896 100.617332 144.068832 125.904739 144.08017 112.533661 145.075714 505.207306 145.088181 150.837189 146.047272 145.944534 146.095627 731.657654 147.055511 170.356644 147.060913 160.067505 147.091339 398.454803 148.075012 106.892303 148.110748 75.405945 149.07196 108.781837 149.104935 245.910675 151.048706 310.4599 156.08316 137.248474 157.074219 115.262474 158.071548 612.262573 159.091537 1928.151611 160.112488 129.694992 161.056931 226.307907 161.070755 1352.584961 161.106369 1006.665833 163.051025 946.637268 163.08728 411.742157 163.122696 357.656616 165.071503 69.87674 172.066818 86.141731 172.098297 209.389008 173.074432 178.406906 173.106979 2798.380859 174.065567 63.491806 175.085663 216.085724 175.12384 201.318237 176.069931 72.772377 176.080078 195.058289 177.071182 228.705826 177.100906 213.33844 178.086563 173.928909 187.087845 84.158646 188.079391 334.400208 188.096054 139.307587 189.090378 622.696594 189.101517 120.247139 189.10701 81.491882 190.098969 169.754654 191.086578 513.377441 194.092484 2015.901001 202.137039 91.331291 203.111176 69.216743 204.151474 159.365021 205.097382 1165.916382 205.103302 77.571411 206.092392 9527.318359 206.108932 110.241028 208.112091 451.948944 215.115601 91.906685 216.148209 116.643715 217.095108 104.505363 218.101303 61.462605 220.113251 1286.35083 230.12912 496.447357 231.139938 90.369713 242.133026 79.550583 248.139603 12392.179688 250.152435 148.828598 259.137329 61.769814 260.142822 723.587463 262.160156 5003.333984 263.172516 111.129074 287.182922 86.530937 298.193939 68.629784 368.212708 201.826309 371.178467 162.491226 394.19162 320.234283 395.203888 58.718639 406.194733 74.567093 411.253326 70.365463 412.203735 3993.006348 413.233459 59.668144 424.204254 322.668732 437.236237 233.644745 453.233795 106.969261 455.221832 77.351776 455.24527 30039.146484 455.272827 75.356117 456.270325 144.616348 457.228851 85.083076 END IONS BEGIN IONS TITLE=CCMSLIB00016266378 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cortisone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3 INCHIAUX=MFYSYFVPBJMHGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266378 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266378 SCANS=2453 41.038425 58.593616 43.018204 165.334808 55.017269 331.629761 55.053665 422.608948 65.037994 31.352837 67.054062 150.804733 67.056496 129.424103 69.033318 71.466095 69.069336 122.792412 77.037964 448.684723 79.05394 628.763733 81.033012 39.790955 81.069656 316.716553 83.048645 682.284119 91.053261 670.762695 93.069389 835.405884 95.085487 232.093857 97.064308 502.710541 103.052895 26.655268 105.06926 1485.128174 107.084663 786.157104 109.064522 204.00119 111.079689 71.77037 115.055298 99.567535 117.068634 98.822044 119.084412 802.958069 119.09256 41.504711 119.099419 16.018528 121.064514 994.636536 121.076309 58.158039 121.100647 312.563629 123.080505 100.218765 128.0625 181.788498 131.083313 237.74939 133.064713 154.612259 133.101212 204.871063 135.078918 248.329132 135.115967 278.30188 137.097488 54.627872 139.075638 49.025383 141.069641 82.073471 143.086075 192.412445 145.100281 400.74765 147.078659 243.591019 147.115585 29.612371 148.086929 277.993256 153.094437 44.416828 155.085678 55.94104 157.100235 162.80574 159.073242 36.463379 159.08313 81.403381 161.09581 211.409027 163.074768 55.117085 163.102173 21.841314 163.111145 2585.462891 167.083817 58.273533 171.082504 121.061302 171.117233 138.682297 173.095322 163.630508 181.103104 58.565903 183.117416 183.084732 185.132904 119.354584 187.113953 68.355858 189.088852 124.584274 189.125885 122.495392 195.113846 46.272297 197.130966 88.60025 199.111877 134.94342 201.094116 36.191708 201.126785 86.20034 209.117096 17.964787 209.132919 35.383476 210.134842 58.196354 211.11116 90.946342 211.149414 62.602402 224.119324 42.811089 224.155502 24.182497 225.127563 91.251457 225.163055 58.568924 227.106842 80.496506 227.142075 149.088654 229.197311 48.637829 235.152313 33.291317 239.14415 132.073425 241.123199 79.577972 241.157944 121.973877 247.148529 30.154072 249.122253 19.233442 251.141953 16.073261 254.157471 87.022942 255.137238 50.50404 256.174591 30.670135 257.153961 69.909073 258.160797 190.173599 261.148102 14.556156 264.155945 42.102123 265.159424 259.255066 267.138977 26.676922 267.173004 165.335739 269.151428 101.342598 277.154449 21.026808 283.169678 130.680481 284.164642 35.044495 284.176636 232.637314 289.158661 61.234283 295.16571 18.442852 297.184021 37.685226 299.163452 221.196777 301.188293 100.403931 307.174316 70.279205 313.178894 109.847786 317.174133 70.301651 325.181213 85.356781 343.192139 301.300995 361.200745 408.146606 END IONS BEGIN IONS TITLE=CCMSLIB00016266379 PEPMASS=444.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=thiothixene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1 INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3 INCHIAUX=GFBKORZTTCHDGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266379 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266379 SCANS=2454 42.033615 324.103516 44.048676 233.039902 56.049496 263.491821 58.064709 758.412903 67.054115 86.043671 68.048882 977.12793 70.05674 102.73233 70.064529 5008.421875 70.074455 13.493637 71.072227 55.489326 72.079796 367.045715 80.049911 32.713638 81.055145 127.096764 82.064392 1186.108032 83.059433 364.614166 84.079651 465.635498 85.075531 407.460449 85.088097 129.053528 94.063133 57.624203 96.068207 122.193657 96.080124 1045.864868 97.075371 1254.792114 97.087654 253.788651 98.08313 5458.429688 98.095848 261.540253 99.091316 251.782089 101.10659 64.278923 109.086853 54.034966 110.096954 77.528412 111.090996 1307.449097 111.1026 131.817551 112.092476 66.427658 112.112495 44.381145 113.106667 478.820648 123.090134 65.130547 125.107483 271.8591 128.061172 124.994774 138.111771 62.428078 139.122742 1109.314453 197.043533 188.88446 202.077209 137.918045 203.092026 59.45797 210.050827 108.710609 213.035294 100.755531 221.039062 252.052094 221.047974 119.859436 223.059006 182.106232 225.071335 30.228443 234.052109 80.188042 235.057312 690.386841 236.066345 1694.86438 239.08992 37.951756 251.052307 57.239204 251.082428 76.206802 253.071655 142.121063 276.084869 46.563908 278.103851 46.429897 292.116882 501.420319 293.111633 285.369049 304.044952 1221.398315 304.114807 59.723003 306.119659 52.787148 307.126648 140.823502 318.130402 38.81699 320.130768 95.232773 334.143982 39.48904 335.157898 1354.950562 336.153198 28.209137 336.170349 79.163849 344.076904 2419.299561 344.093079 78.032402 345.091644 29.804012 346.07196 70.746506 346.092865 229.700424 358.102264 23.602318 399.121002 132.85257 401.13327 305.033508 429.155151 679.564087 442.161407 64.082336 444.178284 6389.307617 444.233337 23.151472 444.261047 28.149532 446.17099 338.056854 END IONS BEGIN IONS TITLE=CCMSLIB00016266380 PEPMASS=485.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Samixogrel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cnccc1 INCHI=InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30) INCHIAUX=LGHLGTHRJNIRCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266380 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266380 SCANS=2455 55.017452 296.241425 79.042351 366.761383 91.054131 775.411377 92.048378 1914.81604 104.048637 818.366272 104.061913 298.290863 105.068871 851.748901 106.029228 282.841949 106.064392 837.142578 110.999237 2680.518066 115.054428 232.885345 117.057167 405.990723 117.069992 1717.043823 118.064514 2242.041748 120.078178 104.724464 128.062698 702.786865 129.008652 536.405396 130.065048 644.424927 131.048615 694.244202 132.076508 119.219826 139.004532 1315.88147 141.068909 249.897644 143.084167 755.860291 144.081024 1372.383545 155.085129 509.25119 171.081787 208.551071 174.962723 1797.415527 174.971405 119.838913 179.084869 203.082062 182.097076 495.519775 190.086502 447.701355 192.078949 157.37767 192.087097 111.863747 194.096024 481.987701 203.987747 373.055511 206.094971 1021.759277 208.111053 653.745667 218.096588 623.672546 220.111496 2199.48291 222.128464 149.541779 232.11174 1575.033569 234.127731 1502.629761 239.109421 87.266251 246.126678 137.086807 248.142731 1469.711304 258.125336 710.879761 262.1203 100.247681 263.131042 881.533447 264.138794 2087.323975 276.139648 2666.540527 280.134766 262.086578 281.141022 1161.616333 294.148926 4802.65918 411.094452 603.172302 413.10791 143.018509 425.103333 197.420578 425.10907 228.125397 439.125824 1236.822388 467.118561 6468.142578 468.875519 26.01857 485.130432 16629.335938 487.168732 100.523216 END IONS BEGIN IONS TITLE=CCMSLIB00016266381 PEPMASS=345.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160704 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2 INCHI=InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)20/h3-9,12H,2,10-11H2,1H3 INCHIAUX=JVCSQMQRKBBECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266381 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266381 SCANS=2456 43.017372 33.391411 55.017479 3213.021973 55.023029 54.381466 65.039261 39.174358 73.028252 243.014771 77.038071 122.910522 90.031975 93.257607 92.049866 116.508522 95.083694 31.269924 98.999084 309.194794 105.03215 228.816208 105.036049 96.422646 126.010223 357.105713 139.98996 89.743607 153.021225 50.785076 167.000809 139.769165 179.073837 115.982056 194.083115 322.822937 195.085327 19.585852 210.079727 332.705475 214.041473 421.227203 216.042313 109.391502 218.059753 41.959587 221.070801 84.568222 222.078476 199.628418 229.05336 948.33606 230.06427 97.714149 231.06868 231.709442 240.042175 46.613426 242.075775 79.788055 245.034256 41.161503 245.047455 2997.811035 245.05455 22.209627 255.06958 150.795883 257.047241 4014.182617 257.058563 134.259567 259.035736 44.357822 259.102203 76.22744 267.111542 57.343391 268.119141 221.094162 268.126038 64.874344 283.098846 47.44257 290.079865 44.442116 291.091888 90.758606 300.056946 45.347565 301.110107 35.884804 END IONS BEGIN IONS TITLE=CCMSLIB00016266382 PEPMASS=376.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Theodrenaline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CCNCC(O)c2cc(O)c(O)cc2)n(C)c1=O INCHI=InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3 INCHIAUX=WMCMJIGLYZDKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266382 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266382 SCANS=2457 44.049072 196.875244 54.035259 21.111679 56.016113 14.554864 63.021824 23.682632 69.044434 42.190708 77.038406 551.819702 79.053566 1142.501343 79.063423 36.826366 83.048149 27.558426 89.039444 144.293198 93.032272 101.346107 93.04451 35.777416 95.050949 26.485413 95.0597 167.644806 97.990997 25.356863 105.044746 57.41069 107.048828 3239.026611 107.059631 83.55201 108.030693 26.954134 109.028008 98.316086 110.071007 48.024128 111.043335 113.135124 112.084465 19.859058 115.072792 10.191806 117.033508 130.524719 120.054985 12.252996 122.071358 168.635742 123.045586 26.328053 123.055298 82.997314 124.050369 397.937286 134.070435 82.15715 135.044205 2187.551025 136.087677 101.931618 139.095627 39.488129 149.080109 23.10774 150.065933 100.905846 153.054672 986.776489 153.065704 15.301563 163.098129 166.773529 167.094971 42.25058 181.071915 623.417725 197.014908 32.14016 207.087799 2335.374023 207.103867 26.886034 224.105179 40.972061 224.114655 2265.262695 225.901413 12.282714 225.922729 11.186831 377.224243 34.753521 END IONS BEGIN IONS TITLE=CCMSLIB00016266383 PEPMASS=393.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12669957 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCOC1C(CCNCc2ccccn2)OC2OC(C)(C)OC21 INCHI=InChI=1S/C22H36N2O4/c1-4-5-6-7-10-15-25-19-18(26-21-20(19)27-22(2,3)28-21)12-14-23-16-17-11-8-9-13-24-17/h8-9,11,13,18-21,23H,4-7,10,12,14-16H2,1-3H3 INCHIAUX=RYTDBXGTUHZAOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266383 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266383 SCANS=2458 39.022087 187.282349 41.037922 239.676407 42.032551 68.898407 43.016647 133.370377 43.053417 113.682159 45.032345 106.76342 55.053814 217.567291 56.048836 102.934334 57.032902 308.430878 57.069221 2190.061035 58.065002 71.35891 59.048923 91.253746 60.498394 45.588444 65.038139 544.419678 66.045708 81.343712 67.053802 215.838623 68.049187 103.173859 69.032806 334.000153 69.043304 39.024368 70.065407 248.442474 71.049225 290.395996 71.052185 89.552452 73.028114 647.158142 78.032768 92.446701 79.054459 54.868443 80.049126 2311.645752 81.035904 93.742661 81.056389 240.252518 81.069679 72.438469 83.049164 731.108704 84.043762 745.895569 85.026398 191.642136 85.05188 1915.814697 85.063988 55.972145 85.070305 70.838455 87.044373 292.655365 92.016747 64.599068 92.049095 12833.697266 92.06102 263.108734 93.044609 115.824387 93.068634 119.209251 94.064743 3701.680664 94.07563 120.131065 95.048088 254.174286 96.080986 68.614693 98.05954 689.91394 99.043015 78.375954 101.059311 273.21579 105.068642 43.331676 106.065376 596.485229 107.05957 628.517395 108.044037 979.595459 108.055473 49.507774 109.031464 48.841179 109.064072 159.483551 109.075943 1140.668945 110.059853 1651.199463 110.069084 38.171124 111.045952 217.656296 112.07547 208.959122 114.05529 61.660156 117.06839 80.33107 118.065125 288.158997 119.060837 424.126526 120.042038 82.390007 120.080811 489.679962 121.075966 18795.0 121.087639 262.44519 122.059631 236.812119 122.073486 208.924866 124.075829 130.875473 126.055214 276.438446 129.055099 453.591156 130.065201 299.354309 131.059647 163.136398 132.080688 433.666901 133.06456 76.384277 135.092087 1171.888306 140.071518 113.779175 144.066452 57.870296 144.081543 56.754269 145.086746 56.828812 146.060364 107.956978 146.094772 62.268898 147.09137 498.620483 148.076904 138.872772 149.069321 44.382751 149.109467 73.587936 151.074509 116.665886 151.087738 152.202835 154.064514 65.583649 156.068298 60.516354 156.081085 97.269348 159.09201 1193.379761 160.077866 103.849213 161.107666 340.82785 163.08786 278.993011 165.102219 91.184402 166.085785 46.990475 171.090591 274.094086 172.077362 39.482479 172.102081 63.669296 173.107758 2658.540771 174.115692 74.90937 175.085876 184.999512 177.102234 3108.187012 178.11232 52.05685 183.092514 105.34539 183.16124 128.199738 184.075714 71.109093 185.109222 139.234344 187.095459 167.130936 187.122742 91.881538 191.117645 389.252777 196.171158 74.621086 197.180405 46.822201 199.121033 67.632751 201.102814 2800.240967 201.117416 45.563007 205.134659 41.023079 219.112885 1454.153076 220.120789 51.501205 224.163376 115.408974 225.177353 38.761105 241.128128 73.052887 241.135269 197.991898 259.142822 96.104218 264.194366 54.736816 287.211853 70.367607 289.230225 216.630127 299.208313 121.346252 317.222015 819.466248 335.234314 154.664658 375.263519 1280.95813 393.273956 1670.670532 394.270386 37.682053 END IONS BEGIN IONS TITLE=CCMSLIB00016266385 PEPMASS=506.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tolafentrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)C(c1ccc(NS(=O)(=O)c3ccc(C)cc3)cc1)=NC1CCN(C)CC21 INCHI=InChI=1S/C28H31N3O4S/c1-18-5-11-21(12-6-18)36(32,33)30-20-9-7-19(8-10-20)28-23-16-27(35-4)26(34-3)15-22(23)24-17-31(2)14-13-25(24)29-28/h5-12,15-16,24-25,30H,13-14,17H2,1-4H3 INCHIAUX=FVZJIAUYFDQQKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266385 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266385 SCANS=2460 42.033318 2589.195068 44.048214 123.786201 58.064533 1933.306763 70.064545 27479.216797 70.070847 68.754822 91.053528 284.747955 190.085709 1389.632568 203.090271 98.176201 217.104614 130.59137 234.147797 93.792412 250.125198 73.893105 266.107361 81.068977 268.112854 89.842758 280.122833 550.34198 293.129974 516.366272 294.137634 1398.340454 306.139648 339.244507 309.153992 44.515858 351.194641 3703.417969 435.137878 1020.631165 463.172028 402.215363 506.213104 4560.128906 508.200684 74.679306 508.221161 177.66655 END IONS BEGIN IONS TITLE=CCMSLIB00016266386 PEPMASS=422.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sonedenoson [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1 INCHI=InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23) INCHIAUX=WUCQGGOGHZRELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266386 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266386 SCANS=2461 55.017208 394.144775 57.032852 262.052643 61.027855 168.870514 69.032875 213.727448 71.011566 275.462585 77.03817 1052.633301 80.022957 104.230888 85.027428 372.770355 85.064644 73.272392 102.04631 128.143753 103.053802 13875.40332 103.06424 218.967712 103.924385 16.372047 104.063179 178.203094 105.043282 79.094887 109.051292 580.526917 110.039268 85.389526 134.044113 174.944824 135.030411 6084.433105 139.030914 23619.425781 139.04332 127.656067 141.027802 3414.331543 152.056656 18689.837891 152.074051 111.591866 152.898529 32.916813 153.006592 34.622818 153.050766 39.559181 284.099884 115.467834 290.006622 60.751797 290.061249 71.807907 290.080109 15216.113281 290.098267 91.92305 290.111359 30.937529 291.067871 93.142609 292.100403 101.429344 422.12738 160.799423 424.125031 44.468384 END IONS BEGIN IONS TITLE=CCMSLIB00016266387 PEPMASS=393.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arterolane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25) INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266387 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266387 SCANS=2462 21.320196 48.813152 23.643234 24.838718 44.048233 26.238766 53.03735 47.993427 55.017265 847.655029 55.053539 3425.785156 55.062256 47.961823 56.049763 72.127571 57.032425 107.532219 58.064655 168.958496 67.053719 505.475433 69.032135 74.035492 69.069023 322.241241 72.052742 68.859428 72.057892 125.94828 72.080429 17554.013672 72.088509 294.522614 72.091499 21.997232 72.518486 12.131114 72.758484 11.078068 73.077545 190.96109 77.037148 138.849747 79.053978 557.896301 81.069687 149.769714 83.048767 170.842163 83.085121 1096.070923 85.063072 26.20557 87.091591 123.120804 91.05468 162.156921 93.069557 1488.863037 93.080353 62.327274 95.04882 1877.674561 95.055779 63.613197 95.08493 77.545662 97.06501 54.128857 103.05378 157.208496 107.048042 51.950851 107.085106 77.167526 108.056496 104.721779 111.080116 309.709167 111.877319 20.96673 117.070381 118.912415 120.077225 46.470009 121.064949 1148.279907 121.101059 1000.586609 131.0858 51.978851 132.093704 58.34454 133.100784 60.468468 135.11702 90.979561 137.05719 35.878094 138.090698 368.494446 139.074921 1270.188354 139.085342 39.070637 140.106003 48.851982 145.099823 46.158886 147.115356 18.096403 148.112595 60.153008 149.095154 65.059013 150.10408 2487.37793 154.120651 41.959633 157.099564 50.350601 167.109039 211.396194 172.097229 55.524837 179.854309 10.113297 192.137909 1073.507324 199.149612 17.095985 208.13356 53.778183 209.165955 35.246788 210.085938 17.515841 210.149139 9161.283203 210.16655 80.985313 211.142761 51.997311 211.39151 14.134313 226.144852 102.931877 226.167465 47.019684 227.165009 81.656677 227.175613 7571.343262 227.187637 52.059616 228.171112 199.908691 228.19136 21.851402 243.170776 348.063873 259.167664 63.029522 269.155762 89.150627 347.269989 69.463875 375.259583 28.97876 375.265778 56.080406 393.130402 19.4918 393.276062 120.804939 END IONS BEGIN IONS TITLE=CCMSLIB00016266389 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlormadinone acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3 INCHIAUX=QMBJSIBWORFWQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266389 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266389 SCANS=2464 43.016945 2031.330566 79.05233 145.761917 81.069771 456.25824 85.062439 72.818283 91.0541 615.438293 95.086067 96.670502 97.065453 504.675415 109.102196 252.021301 123.079346 97.181717 147.117035 250.703293 155.085724 159.885574 159.115982 67.340431 165.067978 95.749855 173.094376 348.827515 207.05571 301.452606 215.107117 127.851646 244.097595 103.772858 245.109741 350.258728 261.098633 118.692932 265.156372 777.149963 268.179321 316.509521 287.107056 88.419792 291.172638 375.042603 301.135712 2675.798828 317.245483 131.978134 END IONS BEGIN IONS TITLE=CCMSLIB00016266390 PEPMASS=532.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=harringtonine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4 INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3 INCHIAUX=HAVJATCHLFRDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266390 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266390 SCANS=2465 41.038742 95.918739 44.050457 107.538246 55.01881 104.954124 56.049942 135.781326 58.065498 92.179047 59.049252 833.388306 60.044086 111.269028 68.049393 141.538635 69.069832 956.286255 70.065193 333.274963 80.057121 107.890175 83.049492 63.289661 83.071625 45.301384 85.064629 411.844635 90.809105 59.438099 91.053497 225.138321 93.070168 904.215576 94.064262 326.714172 95.084381 48.722034 97.064651 898.879211 100.076393 181.810852 101.024094 77.18959 103.053619 221.570496 105.070107 121.865074 108.080818 93.334206 109.064384 806.759216 110.059341 146.435654 115.055092 215.969925 120.080322 470.837189 121.063797 525.808472 123.07959 529.708496 125.058983 104.391701 126.091499 771.97345 131.046921 83.769394 135.044083 284.065216 138.091049 60.25481 139.073776 197.135498 141.069168 260.207245 143.049149 220.450302 145.065994 88.659584 149.05809 406.140533 150.090988 3890.656982 153.069977 144.652435 159.046356 235.56369 161.059708 362.077362 163.101852 122.428505 165.069153 79.324333 170.057373 133.529449 171.101562 263.443176 173.059723 569.679016 173.074768 12.194004 174.053482 45.231083 176.07019 1054.71582 181.063309 102.03672 185.057724 90.885612 191.08371 88.129921 195.080002 138.703384 197.093719 130.764511 199.062714 68.571365 199.072617 103.330154 200.070679 99.65377 202.083221 181.070526 208.111221 118.414047 209.089935 83.806694 211.074768 195.475952 215.07048 515.819153 220.084518 115.402565 223.076019 527.919556 223.111038 265.931763 225.094208 77.847969 226.085571 1095.746582 227.092987 2365.616699 229.083694 478.906372 229.10907 918.532104 236.108505 203.667038 237.090561 155.986481 238.087051 163.995941 238.113876 102.723434 239.105225 80.479492 240.101593 661.286194 240.136993 83.783379 241.084244 124.512917 249.088486 190.925873 251.095886 127.29805 251.106995 1217.56189 253.085495 738.592041 253.109711 499.241425 255.101181 666.812561 255.118225 100.364738 266.116272 2967.177246 267.105804 54.385559 268.100098 78.119858 270.113068 716.937927 281.117157 617.159485 283.120453 430.464569 284.127808 2596.745117 296.127533 329.608093 298.144012 34730.234375 298.161774 153.456375 316.153717 2429.751465 458.212921 87.422462 530.239563 20.044909 532.249268 36.026638 532.255005 6673.909668 533.28125 107.064995 END IONS BEGIN IONS TITLE=CCMSLIB00016266391 PEPMASS=370.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adatanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCN1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27) INCHIAUX=HPFLVTSWRFCPCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266391 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266391 SCANS=2466 55.054462 36.336205 67.054169 276.490967 77.038971 448.12558 79.053955 1437.415894 81.044708 85.848656 81.069473 268.053375 93.069878 2553.580078 105.068962 88.129509 107.074722 53.957771 107.085083 1488.856689 107.095001 56.477085 121.076118 74.681198 122.071205 2364.46875 133.102112 106.003525 135.116806 17721.101562 135.129913 45.741352 136.129745 162.101608 136.187851 17.202909 148.087067 1887.977905 148.097275 57.992268 149.083679 28.351059 162.089355 361.985443 165.113327 719.365784 191.1297 1234.91333 206.083801 44.333614 206.136688 156.689407 206.153976 68104.164062 206.170975 477.382141 206.92749 33.385326 207.145859 24.279184 207.300476 22.91247 207.381042 22.9466 207.398621 25.774002 207.493073 33.446053 207.506332 22.918442 327.220551 67.851875 370.260132 15894.255859 371.286133 67.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016266392 PEPMASS=400.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7794483 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCCC4)CC3)nc2c1 INCHI=InChI=1S/C21H29N5O3/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-19(15)22)26-10-8-25(9-11-26)20(27)14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3,(H2,22,23,24) INCHIAUX=IKQVBHDWLBYMGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266392 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266392 SCANS=2467 39.024693 61.197475 41.038483 58.23769 42.036572 74.93618 44.048161 57.554451 55.054276 6383.854004 55.064068 24.741796 68.051895 38.248566 70.06546 609.621887 83.085602 6785.25 83.093765 46.989151 85.077087 62.145756 111.078453 21.90424 150.127335 44.611576 154.122513 438.091461 203.093704 90.646172 204.076431 78.269173 205.072876 153.248688 221.101685 1134.377197 231.084839 246.199768 232.097733 171.486526 245.102158 155.646835 247.119247 2166.111572 275.137024 80.069489 288.139404 30.504023 288.145752 1488.919067 288.154114 148.725372 289.13858 23.113239 290.160919 12919.360352 290.180573 38.05328 290.201263 23.52231 291.152588 23.220003 382.223358 373.50708 400.233521 5736.76123 400.261169 62.168476 END IONS BEGIN IONS TITLE=CCMSLIB00016266393 PEPMASS=492.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160796 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)NCCCCN2CCN(c3csc4c3ccc(C(F)(F)F)c4)CC2)cc1 INCHI=InChI=1S/C25H28F3N3O2S/c1-33-20-7-4-18(5-8-20)24(32)29-10-2-3-11-30-12-14-31(15-13-30)22-17-34-23-16-19(25(26,27)28)6-9-21(22)23/h4-9,16-17H,2-3,10-15H2,1H3,(H,29,32) INCHIAUX=QIHXEPQNCBQMDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266393 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266393 SCANS=2468 55.054451 44.312443 56.049656 53.703613 69.070534 17.221966 70.065369 52.222153 77.03846 734.983521 79.054482 99.889275 92.026588 162.174805 95.049828 65.431816 98.09626 254.14856 107.049164 503.507477 125.060074 64.633385 135.035187 38.564747 135.044006 14836.272461 135.054749 313.736237 135.061615 28.497353 135.066208 14.484853 135.84079 14.04286 206.117493 1412.860962 206.139084 23.184071 341.128021 689.062866 492.191925 1227.991943 493.192902 33.213169 493.203369 12.795013 END IONS BEGIN IONS TITLE=CCMSLIB00016266394 PEPMASS=504.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C30H24F3NO3/c1-37-29(36)27(19-20-7-9-22(10-8-20)21-5-3-2-4-6-21)34-28(35)25-13-11-23(12-14-25)24-15-17-26(18-16-24)30(31,32)33/h2-18,27H,19H2,1H3,(H,34,35) INCHIAUX=WKMBALLEEVAXCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266394 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266394 SCANS=2469 121.065208 145.452271 123.060341 156.42067 152.061951 780.186768 152.08252 99.612831 201.0504 740.138672 221.056366 710.016235 239.064774 93.90329 248.987442 54.193111 249.052017 11432.202148 249.062683 134.740082 END IONS BEGIN IONS TITLE=CCMSLIB00016266395 PEPMASS=524.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=291533-11-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30) INCHIAUX=JAYVKNDQKXUNOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266395 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266395 SCANS=2470 100.07486 38.737804 437.079071 238.209503 439.09845 50.134003 END IONS BEGIN IONS TITLE=CCMSLIB00016266396 PEPMASS=502.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=291533-11-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30) INCHIAUX=JAYVKNDQKXUNOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266396 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266396 SCANS=2471 42.035007 57.52404 53.038738 172.526001 54.034012 84.201775 56.049702 724.090515 58.064861 339.797577 65.038338 397.586945 67.053665 174.950378 68.049553 143.695343 70.065193 910.405762 70.073021 91.023895 72.044525 234.88916 72.081032 389.468903 74.023888 111.457146 77.038651 787.870483 79.054634 201.209106 80.049721 2287.04834 80.058296 81.616745 82.064728 548.158081 85.052132 527.883179 86.060181 1940.607788 87.077835 36.232075 88.076004 709.109253 92.026131 312.370239 93.057175 85.021408 94.064468 148.755692 94.069008 110.284897 95.0485 126.824989 96.043152 79.524994 96.079872 124.511383 98.06102 236.168808 99.061668 23.371176 100.075653 10162.294922 100.085037 112.889587 100.513756 18.338602 101.280228 20.433216 103.153931 14.507099 105.044067 88.890739 107.049812 388.871643 108.043633 36.943127 108.080307 180.49025 109.084045 69.535461 109.089851 64.126282 110.097618 77.867203 112.074989 53.865013 120.081802 64.169228 122.060516 69.905998 124.078003 239.374466 125.058884 161.05101 135.010849 27.098135 135.032944 233.618454 135.044067 61953.296875 135.05722 721.800537 135.067001 33.045784 135.156067 17.988245 135.224258 27.313015 135.233032 17.856277 135.329788 18.041309 135.379852 37.358196 135.571915 31.123131 135.927567 41.444683 135.945145 10.326969 135.970123 21.893871 135.985748 19.808046 136.073669 50.789158 137.081345 149.251495 137.11113 22.438391 138.091339 1444.079346 140.071686 96.667038 140.105057 334.035339 152.068954 29.847738 154.066498 46.231625 156.010361 60.733395 165.098541 115.658524 165.103699 35.378307 167.0746 84.895248 167.117416 1420.117432 168.102524 202.540314 194.080933 178.744217 196.096924 165.129593 198.082184 33.279018 202.054977 55.114571 210.092133 38.042347 211.108002 448.603455 212.116241 46.7654 213.124084 456.641266 213.132019 77.29277 215.078827 42.679825 226.086151 1629.082886 242.080719 224.343796 242.088791 11.005189 290.04776 3837.001465 290.059479 15.743795 290.069824 24.099659 291.042847 89.715294 291.062805 68.05352 292.063751 64.29071 308.058533 65.096161 344.095581 19.073748 369.093262 85.226852 456.161774 124.63488 502.164246 5544.70752 502.182068 61.701424 502.188507 49.164173 503.207001 32.031036 END IONS BEGIN IONS TITLE=CCMSLIB00016266397 PEPMASS=576.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162421 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266397 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266397 SCANS=2472 70.064423 60.952618 84.081207 384.585114 110.096016 173.466522 110.105042 40.784023 128.107346 64.269493 222.147812 455.919769 244.12883 320.356415 245.135056 55.725266 355.085724 48.081333 355.090851 276.667816 576.232361 317.975647 END IONS BEGIN IONS TITLE=CCMSLIB00016266398 PEPMASS=554.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162421 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3 INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266398 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266398 SCANS=2473 42.033993 104.336433 44.049976 226.509674 55.054337 584.118225 56.0494 264.956696 58.065151 129.674744 67.017807 640.104797 68.030296 15.225256 68.04921 124.363556 70.065208 704.351746 72.080864 378.936768 73.06459 374.560516 74.059639 473.323914 77.039497 322.184906 79.054207 276.223999 81.069717 84.164948 82.063866 79.949226 84.080788 8153.75293 84.088623 134.035645 85.077209 23.4083 86.060143 159.029358 88.075409 115.550827 94.402306 16.669783 95.049324 55.170452 96.080795 502.003601 98.095673 214.955017 102.091354 760.630005 102.095627 39.226162 102.102173 55.667606 105.070007 1036.376587 107.049316 1195.176392 107.057846 33.105167 110.068504 54.458275 110.088959 55.098682 110.096581 6279.201172 110.109184 62.223625 111.094688 84.460884 112.113014 219.975708 115.055061 65.379112 121.066505 45.144569 128.107224 2730.352783 133.06427 1965.212402 146.117477 383.431641 150.090546 140.731125 165.0784 128.233658 168.098404 27.917339 168.102753 364.621521 171.104309 30.715931 181.085968 61.873821 182.095459 58.359745 183.101746 66.975861 183.108673 46.615101 204.138397 374.015594 207.063736 33.680111 209.083542 111.048645 210.091446 286.881653 217.05864 59.460083 220.134888 55.9767 222.148621 8103.57959 223.141891 37.977631 226.087616 290.699402 227.080292 176.514572 239.085419 61.027351 240.029617 28.150919 240.159042 14208.429688 240.172562 27.852392 240.182037 63.560143 240.233566 14.546627 240.83522 22.607874 241.405045 23.535429 242.043167 41.588543 253.073273 61.46571 254.080765 184.169647 255.087936 44.777428 257.106445 83.004013 267.086334 292.162323 268.095551 357.471039 269.086792 29.228922 269.104492 904.15686 283.07077 706.080933 287.098663 90.469292 297.082062 37.478668 298.092712 389.854553 298.104065 46.569942 301.080231 418.338135 315.081696 94.814018 315.097382 26812.802734 315.118835 154.811417 315.128479 36.801773 316.080536 15.482478 316.085236 49.00132 316.429688 15.021648 316.669678 14.632796 317.098083 88.265671 387.162476 69.986168 388.157043 44.500225 554.245789 305.960266 END IONS BEGIN IONS TITLE=CCMSLIB00016266399 PEPMASS=361.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Resocortol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3 INCHIAUX=HERCGHIBUWWDIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266399 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266399 SCANS=2474 57.03297 172.872528 97.065361 92.193001 109.064285 267.830658 119.084648 76.706657 121.064026 126.94133 143.084564 118.513092 185.133987 102.01915 268.178711 77.134514 END IONS BEGIN IONS TITLE=CCMSLIB00016266400 PEPMASS=371.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brivanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)O)c(C)c34)c2F)[nH]1 INCHI=InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3 INCHIAUX=WCWUXEGQKLTGDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266400 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266400 SCANS=2475 51.02634 93.324432 54.034298 106.277702 56.051422 249.544159 59.048401 158.587357 66.034805 318.08667 67.018051 80.628441 68.050041 524.814148 75.023781 59.723156 78.034523 461.137451 81.044716 196.254944 82.028976 298.122864 83.060486 339.185272 91.05423 125.587257 93.045792 246.678864 94.028481 394.418335 94.032806 113.31855 95.060669 164.894897 96.044647 358.22113 101.038452 482.808014 105.045807 95.239929 108.036324 104.785477 109.039299 537.544983 111.05481 426.966949 118.064789 264.217804 120.054741 49.198715 121.04454 1619.485596 122.032341 61.884487 123.031677 99.172897 124.038437 214.990952 128.049347 389.938141 129.04393 246.043091 134.068588 88.499115 135.047455 226.157074 136.05043 1367.216431 136.056854 173.365524 138.066574 39.594933 146.060455 250.645737 147.048462 140.512512 148.046432 38.859627 148.055634 16860.664062 148.079575 56.311104 149.047241 96.081154 149.063324 27579.636719 149.075729 251.514725 149.082123 63.602413 149.855576 11.090837 149.886887 10.383429 152.045349 93.46685 160.0439 139.416245 163.066437 460.262207 163.087952 84.641815 164.045761 4303.269531 164.074203 64.524315 165.053391 6147.993652 174.071884 85.485191 175.067825 1339.104736 176.066925 157.386169 176.082657 124.288818 178.059937 55.498909 187.067368 112.271523 189.070724 73.697044 190.076813 327.392578 191.061859 311.237244 192.094147 130.134277 200.084045 94.759827 203.063385 106.672646 210.078476 63.43647 216.05603 57.568047 223.095413 205.807907 257.119965 107.709877 258.104034 68.014824 266.094299 78.244057 283.100403 148.677856 285.115387 358.826904 293.103668 240.174667 298.092834 42.84948 311.092896 197.782364 313.108978 11494.191406 313.130432 57.207008 325.140106 76.251877 371.151428 9898.869141 371.177917 49.070316 372.209106 39.261791 373.526276 38.864075 END IONS BEGIN IONS TITLE=CCMSLIB00016266401 PEPMASS=365.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zidometacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(N=[N+]=[N-])cc1)c(C)c2CC(=O)O INCHI=InChI=1S/C19H16N4O4/c1-11-15(10-18(24)25)16-9-14(27-2)7-8-17(16)23(11)19(26)12-3-5-13(6-4-12)21-22-20/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=DCXHLPGLBYHNMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266401 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266401 SCANS=2476 62.985973 79.275795 63.023006 5699.286133 63.028633 138.783875 64.018082 128.928894 90.033943 12232.682617 90.04306 115.057053 91.05574 41.119823 91.247955 26.03083 118.028748 3060.290771 118.037292 51.734917 118.044746 57.433376 146.034622 119.109146 159.068024 123.241707 174.091537 385.988129 174.096832 108.812485 208.076584 14.145712 219.088455 98.344704 249.099716 157.543365 263.116211 112.151245 END IONS BEGIN IONS TITLE=CCMSLIB00016266402 PEPMASS=343.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flutoprazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CC1CC1 INCHI=InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2 INCHIAUX=OFVXPDXXVSGEPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266402 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266402 SCANS=2477 53.039101 516.903076 55.054379 5207.236816 75.022018 137.492279 77.038597 1387.195435 83.029617 197.764938 98.999153 126.297966 102.034546 80.946945 104.049255 1410.416138 109.044785 5875.931152 113.015343 1193.984985 122.040131 1353.430176 123.000259 151.113495 123.023987 861.839478 124.055222 1090.233032 125.014938 189.323257 129.043884 330.707153 130.053192 587.903076 134.039566 1255.691528 136.05481 191.739639 138.010712 1637.547241 140.016678 144.82045 140.025879 30788.060547 140.03952 256.919189 141.040192 74.92411 142.023102 3819.447021 150.008881 632.279358 152.025757 677.751282 154.022064 117.671814 158.047363 1350.331787 158.09671 93.866127 165.021255 5177.330078 166.004883 2058.47583 166.04245 143.30043 167.017883 506.325043 170.016479 90.108574 177.02095 552.70874 179.071701 810.404175 180.020355 372.085724 183.060104 211.413925 193.016129 555.668701 194.071991 120.697113 198.072647 390.772614 205.075302 241.635986 206.083191 735.778992 209.063202 73.295502 210.073929 81.431831 211.078674 752.622986 214.042328 1277.384155 216.036606 147.103653 225.081619 323.257202 226.090576 4215.555176 234.04657 151.030212 236.161438 52.328182 237.057266 85.565704 241.051193 372.865448 245.03952 942.130615 253.056061 54.853825 259.041748 336.257629 259.057922 29.995077 260.052216 500.714355 261.059296 3062.787842 271.040497 140.424454 273.059082 2131.501465 286.081848 871.118713 289.05365 75389.0625 289.074005 698.018982 289.544189 26.401613 290.038086 37.48243 290.191284 15.404075 290.315613 24.676741 290.333954 46.434296 290.880524 14.863667 291.449402 37.378777 291.7854 25.080814 315.105194 320.742096 316.107727 68.053055 343.100861 8678.62207 END IONS BEGIN IONS TITLE=CCMSLIB00016266403 PEPMASS=268.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=127390-77-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc(NCCO)nc(N2CCOCC2)n1 INCHI=InChI=1S/C12H21N5O2/c1-2-3-10-14-11(13-4-7-18)16-12(15-10)17-5-8-19-9-6-17/h18H,2-9H2,1H3,(H,13,14,15,16) INCHIAUX=NERMEVBNTXXDNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266403 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266403 SCANS=2478 39.023148 389.068329 41.037933 624.210693 42.010693 84.438545 42.033703 4841.007812 43.018421 147.521591 43.028786 11480.157227 43.05407 639.051453 43.056938 103.704903 44.025158 224.154312 44.04916 1815.797729 45.033348 2392.351807 54.033356 225.643921 55.058037 99.182358 56.04995 260.449707 57.043873 118.056671 58.064564 653.308044 67.028419 696.330933 68.023888 4646.334473 68.049271 757.470276 69.008301 253.588257 69.044418 54311.339844 69.054054 853.63031 69.285782 122.866211 70.027954 566.995605 70.040619 548.211853 70.064583 7593.877441 70.07547 77.354225 71.005661 73.368599 71.060165 121.252197 72.04364 669.469971 78.033981 387.556824 80.049751 93.139809 81.032089 169.11879 81.042702 185.44574 81.056374 149.142136 82.040443 161.70961 82.052055 136.22316 83.060486 123.074585 84.045753 146.632416 84.055115 214.740005 85.039375 91.810448 85.048668 87.193947 85.076653 103.441574 86.060051 2543.949463 86.07029 359.945831 87.054878 5322.994629 87.067238 156.109818 87.090714 200.649841 88.075264 1918.574097 94.039337 6661.028809 94.051949 169.783463 94.064995 176.321503 95.049721 114.742371 95.060226 1230.470093 96.054901 738.815613 96.08036 469.699219 97.038391 116.887016 97.075401 183.028732 98.044632 93.913254 107.048218 115.751022 107.05999 122.409904 108.054871 421.208038 109.049889 75.448189 110.059441 339.134613 110.070595 971.722778 111.066208 3078.605957 112.050194 2625.5979 112.059685 143.801254 112.074242 114.291756 112.086235 4178.687988 113.070297 29149.619141 113.08197 185.943726 114.066986 248.928741 120.055283 821.959534 121.075668 357.428711 122.05867 467.623901 123.066902 556.237427 123.078163 360.061768 124.084763 82.139961 135.065964 369.031067 136.074127 158.255035 136.087189 226.129318 137.082748 1385.543335 138.065857 3964.116455 138.078278 158.216034 138.102295 3875.520264 139.059952 77.436806 139.085815 372.345764 150.076645 140.585876 150.088989 164.091385 151.096756 312.936157 152.093872 116.288033 153.098969 117.877991 155.09227 3039.107422 156.113098 841.829895 163.098785 78.13044 164.094727 148.675262 165.109283 163.294907 176.094086 221.48349 179.129944 194.094101 180.125015 718.928223 181.09848 78.093872 181.108765 1800.537476 182.092865 235.926773 183.126862 203.734283 190.106033 87.012672 192.125244 108.526115 194.102325 254.249771 196.119736 113.176895 197.14061 293.255493 199.119156 999.898926 206.140274 3136.931396 208.11882 76.256935 208.135437 147.486465 221.125061 125.39492 222.133636 204.89801 224.150696 6454.916992 232.155304 156.912842 237.159348 280.49472 239.138657 151.347244 240.141998 189.393173 240.149673 77.854187 250.166397 19150.925781 266.161041 224.586761 268.073242 73.320259 268.177521 99315.242188 268.196136 2712.779053 268.652954 77.344589 268.660187 133.165634 269.174011 70.022888 END IONS BEGIN IONS TITLE=CCMSLIB00016266404 PEPMASS=336.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Almotriptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2 INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3 INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266404 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266404 SCANS=2479 42.033878 1908.740845 56.049332 369.546173 58.064941 86948.078125 79.05468 104.515854 130.064651 1712.483521 156.080032 12730.128906 157.087997 18791.064453 201.138306 2322.718506 291.11557 10972.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016266405 PEPMASS=284.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TEDATIOXETINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(Sc2ccccc2C2CCNCC2)cc1 INCHI=InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3 INCHIAUX=CVASBKDYSQKLSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266405 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266405 SCANS=2480 39.021603 27.53425 42.033566 216.914459 44.97916 511.752014 55.053871 1065.663818 55.059395 112.60994 56.049065 1184.607788 57.068638 67.198227 58.996159 51.273922 65.037384 26.555679 67.053261 146.722733 68.048637 57.012363 77.038643 255.232544 79.053421 963.884766 79.062431 67.642693 82.065575 106.372597 84.080086 707.283447 91.054276 1373.589844 91.061142 54.059811 95.051453 37.345753 103.053131 224.831131 105.070068 700.135315 108.000763 52.138931 115.054016 3227.842529 115.06459 66.181824 115.278412 18.166756 116.061478 6204.186523 116.071014 127.372124 116.075966 11.711615 116.78476 16.377073 116.94455 12.575138 117.062881 22.331154 119.083855 98.112419 121.010849 39.723438 123.025383 3142.461182 127.054985 109.257339 128.061813 1029.432861 128.068512 81.59436 129.069275 4106.770996 129.078979 33.814434 130.077332 292.367737 131.087738 76.930443 134.017715 209.633331 135.025726 544.615967 141.070175 188.944473 143.085403 646.933044 144.093628 1000.100769 147.026077 2543.114014 149.020462 50.525349 160.109039 93.319275 161.04213 98.19397 163.058472 491.073914 165.070663 33.723537 175.057785 188.384354 179.083267 38.205681 180.093552 78.679253 184.032135 39.678303 197.042038 147.068863 201.073944 32.753639 205.101822 32.769753 206.110397 67.487457 211.056473 817.793945 212.056686 59.377769 213.073883 110.139977 224.065918 116.272301 225.073044 816.092896 225.078323 39.746502 228.093384 36.170986 237.072891 193.565231 239.08873 1530.256592 239.104706 35.682392 241.104538 14.488372 242.796661 14.766848 255.118256 288.331451 255.12883 20.332048 267.110657 14.865855 267.119598 2680.86084 267.133972 40.950413 282.124878 39.026752 284.146729 518.327332 END IONS BEGIN IONS TITLE=CCMSLIB00016266406 PEPMASS=496.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C31H33N3O3/c1-2-37-30(36)31(25-9-4-3-5-10-25)17-20-34(21-18-31)19-16-23-12-14-26(15-13-23)32-29(35)28-22-24-8-6-7-11-27(24)33-28/h3-15,22,33H,2,16-21H2,1H3,(H,32,35) INCHIAUX=BAAOYUCDQRXYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266406 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266406 SCANS=2481 42.033092 106.925705 56.04977 73.325661 77.038582 405.476257 79.052353 104.786392 84.079544 60.362595 91.054237 151.826797 92.048653 66.676804 92.057487 49.425934 93.057083 197.141006 93.069168 223.797546 94.064247 189.019806 103.053871 927.44281 106.064651 54.97636 116.049477 221.459641 118.064384 2099.201904 119.073669 118.760918 120.004074 105.176575 120.069344 55.765396 120.080498 77842.9375 120.093773 1035.563232 120.147621 15.168979 120.169945 18.72135 120.212654 12.550585 120.371986 22.211159 120.398277 118.026436 120.405174 105.429527 120.435303 17.854128 120.578423 14.360321 120.749588 30.250443 120.783791 19.953663 120.834175 10.433747 120.952736 15.412644 120.960747 41.655834 120.997498 26.086197 121.062569 58.438465 121.074783 23.341709 121.149467 57.485573 121.361832 10.19915 121.992455 17.757706 128.048584 305.40097 129.072205 46.960934 144.044464 2476.544434 144.053345 38.148808 146.05957 809.100464 160.113785 128.891037 170.059128 42.731247 172.108932 72.730408 218.117035 58.975868 234.149048 143.255875 235.120865 33.464523 235.154938 36.243282 246.148132 527.455017 263.117889 4103.759277 263.131287 66.632637 264.13031 90.76963 279.185242 402.511139 291.146942 33.215508 292.144257 384.300476 305.167938 55.797985 325.19043 92.741577 353.2211 2424.10498 353.237823 50.297142 354.259613 13.639558 379.198792 183.952057 422.202667 31.494032 422.22348 2812.894775 450.218231 304.622559 450.241302 26.418327 468.230225 607.964661 496.259064 7304.977539 496.283936 44.339756 496.852234 11.498476 497.293365 24.202471 END IONS BEGIN IONS TITLE=CCMSLIB00016266407 PEPMASS=483.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Crinecerfont [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCN(c1nc(-c2c(Cl)cc(OC)c(C)c2)c(C)s1)C(CC1CC1)c1cc(F)c(C)cc1 INCHI=InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3 INCHIAUX=IEAKXXNRGSLYTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266407 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266407 SCANS=2482 60.002445 311.492432 67.053978 3793.509277 67.062378 31.313829 77.037552 984.111023 87.013504 430.511993 97.044151 243.678665 98.047211 105.279289 103.053894 3337.056152 103.060242 225.327347 109.04348 232.764221 122.999123 82.09613 123.032639 218.701172 123.045113 56.432453 123.060234 168831.703125 123.073662 4558.787109 123.38131 409.564453 123.387985 343.324005 123.394463 22.49873 123.61718 35.957958 123.637535 63.867855 123.758705 43.636631 123.787086 38.678673 124.008682 17.915918 124.139862 15.286785 124.232658 19.342348 124.666977 37.860355 135.059464 575.834778 147.058456 449.23877 147.070908 12.44745 148.068253 171.672653 151.032318 105.902397 160.076035 107.531532 170.097504 106.608116 174.090195 681.971375 175.097427 350.411621 177.106613 2573.29248 177.119339 74.726738 180.047791 115.41291 182.036835 586.283325 191.051178 392.407867 192.034256 59.223724 192.060837 390.171234 194.046188 130.378357 201.052505 84.789795 206.063293 339.888885 207.075851 112.930916 210.993454 144.908417 212.104736 136.070557 215.053864 197.46994 217.044968 194.510513 219.03566 54.560047 226.022659 226.992508 228.016388 177.511978 230.077744 195.938416 230.081604 179.364838 233.07402 2545.795898 235.062607 257.454956 248.084 311.073517 249.088654 76.223724 255.06517 134.871307 256.06665 697.605286 267.035553 498.061462 267.045013 287.617065 268.042755 24415.697266 271.089417 422.609924 272.095367 137.372345 273.104248 188.693665 281.051636 1898.442139 283.045441 203.663681 292.034821 131.694626 292.043488 1147.540894 305.05127 1771.616455 307.066833 67997.664062 307.089142 778.387207 307.995636 19.384388 309.081024 64.307808 309.099152 118.343819 319.072784 157.372345 321.083282 42.908421 387.076477 68.545052 388.078278 54.713215 END IONS BEGIN IONS TITLE=CCMSLIB00016266408 PEPMASS=400.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-7622 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(Cc2c3ccccc3c3ncn(C4CCCCC4O)c(=O)c3c2)cc1 INCHI=InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3 INCHIAUX=JUVQLZBJFOGEEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266408 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266408 SCANS=2483 41.038609 243.808136 43.018059 152.408005 51.021877 83.718658 53.037872 640.475281 55.054077 247.179733 57.032825 66.581871 65.038277 482.857178 69.07103 77.164665 77.038406 1868.537476 78.969734 58.541077 79.053772 7170.25293 81.06955 10047.18457 81.075562 124.637825 81.081291 48.366753 106.064705 20295.150391 106.078362 240.48967 191.061356 365.608948 197.071136 66.119942 209.071671 1006.016785 247.086349 31.878714 277.133118 124.396782 284.119965 222.312805 285.101624 145.085495 300.112793 171.228531 302.12796 33715.972656 302.148621 144.047424 302.584198 71.836472 314.130829 105.315498 354.158997 140.029297 382.191956 16926.791016 382.210785 92.438797 384.545837 14.890412 400.201782 12403.614258 400.224396 32.061512 END IONS BEGIN IONS TITLE=CCMSLIB00016266409 PEPMASS=354.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163166 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C15H16ClN3O3S/c16-10-1-2-12-11(7-10)19(15(22)23-12)8-13(20)18-5-3-9(4-6-18)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21) INCHIAUX=BAJWLXGRNINICH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266409 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266409 SCANS=2484 81.069679 28.995447 84.080238 518.430054 94.063805 56.821308 105.070198 33.977093 108.001671 43.064846 112.075264 1371.798218 112.082855 51.361881 129.101654 408.384674 134.005112 471.013519 142.972504 194.664917 162.011902 62.083832 169.982681 5773.846191 169.995148 45.920727 171.109375 10.427124 171.979004 589.610901 175.073044 16.26819 197.97757 6227.482422 197.984726 130.881241 197.996704 17.84968 199.974243 613.02179 225.971985 1286.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016266410 PEPMASS=365.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NC-2100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1 INCHI=InChI=1S/C20H16N2O3S/c23-19-18(26-20(24)22-19)9-14-8-15-6-7-16(10-17(15)21-11-14)25-12-13-4-2-1-3-5-13/h1-8,10-11,18H,9,12H2,(H,22,23,24) INCHIAUX=AZKFGOQRYCSQPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266410 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266410 SCANS=2485 65.038162 1059.515625 65.046661 32.973881 91.05365 38110.960938 91.063637 451.322205 91.136177 70.870834 91.529747 12.023253 92.836708 10.404393 130.064651 327.390411 131.049088 62.119953 158.05954 3463.648682 171.069138 14.871486 221.121536 46.627663 246.045532 80.035675 249.114609 304.624298 274.037628 186.678589 274.045166 184.269135 287.051483 46.742195 294.094604 21.65671 337.100525 494.10083 337.113678 34.995033 338.098511 66.10302 365.094574 2443.260498 END IONS BEGIN IONS TITLE=CCMSLIB00016266411 PEPMASS=389.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=purvalanol A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25) INCHIAUX=PMXCMJLOPOFPBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266411 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266411 SCANS=2486 39.022675 66.95311 69.069397 344.042297 75.024651 72.910431 110.999107 205.968628 134.045364 674.767517 139.00766 76.446167 203.022858 106.997726 244.037598 352.4216 245.025314 58.439259 261.064484 5704.816406 263.061798 834.401428 273.065796 526.930908 275.059296 73.504112 303.110809 1248.382324 305.106812 268.807068 331.117676 95.747093 347.137604 1800.912598 348.152496 79.402313 389.186188 737.882996 391.182983 171.341553 END IONS BEGIN IONS TITLE=CCMSLIB00016266412 PEPMASS=348.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=65492-83-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C INCHI=InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3 INCHIAUX=UTNZJYLQOHPHTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266412 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266412 SCANS=2487 55.054058 34.492844 77.037987 1715.590454 77.043793 31.26232 91.053429 587.322266 95.049179 188.323044 105.043365 65.85022 105.070251 187.607758 107.047989 192.082199 109.063515 30.457561 115.054108 197.0186 117.069412 390.351196 119.049965 68.036766 121.064621 352.264221 127.05423 87.846283 129.069489 256.558197 131.049515 91.002045 131.072998 259.258453 131.084076 64.144218 132.044373 117.009377 133.063766 233.390564 134.06073 37.239582 135.067139 59.38903 143.04628 78.340874 145.064941 616.091248 145.076508 75.845627 145.087463 36.101559 147.046234 51.418221 147.067612 44.403687 147.079605 381.947266 148.07547 339.564148 149.059036 129.947357 149.095871 23.747066 150.06781 161.089081 158.073318 54.681313 159.06662 44.343052 159.079865 587.835938 160.075073 787.9151 160.087997 1760.316406 161.060852 437.441711 163.075211 60.588257 164.082947 172.312805 174.09024 115.988533 175.07489 671.799988 175.100372 561.178955 176.073624 252.543869 176.083542 1150.512329 177.078583 421.073212 178.09967 184.26207 189.091293 43.93644 190.098831 765.101135 191.095413 72.268784 192.102264 3346.470215 192.111832 114.585701 192.120728 109.915749 206.118179 265.671448 207.120789 67.533966 207.126877 401.245361 END IONS BEGIN IONS TITLE=CCMSLIB00016266413 PEPMASS=494.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-4101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2 INCHI=InChI=1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3 INCHIAUX=HKJOIWLYDJCTQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266413 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266413 SCANS=2488 50.014759 154.120178 51.022789 167.074356 55.017525 671.673889 71.028015 430.202087 77.037651 416.12674 79.053825 2186.878418 81.046967 116.511101 81.069031 80.185143 82.064438 131.186752 91.034943 1252.629272 91.045403 32.967682 91.05481 743.546265 92.048584 263.564941 92.05748 243.067886 93.068985 194.95285 94.075912 90.845535 99.023933 89.020798 103.054245 106.00589 105.068214 490.075531 107.060768 140.840317 107.085022 2153.969238 109.079567 110.556526 118.063156 90.284576 119.029274 574.703186 119.062332 115.144073 123.034958 123.000458 130.041138 73.74102 132.081253 527.462952 133.044174 829.249268 134.03801 132.892822 143.059006 201.986191 145.039444 402.451691 147.035202 2049.63623 149.107071 2674.72583 150.090836 136.942566 152.028259 306.907837 153.04277 80.686768 161.050461 239.547272 163.067184 100.268913 165.046844 59.385567 166.032761 804.501587 179.063263 90.897232 181.058105 3056.462891 186.052567 2162.889648 221.075104 199.068802 228.075531 128.943649 262.099854 103.551437 306.120728 197.863342 334.1521 79.611176 341.158783 137.291428 342.16275 66.317566 347.13559 113.144913 356.167572 769.228638 357.153778 290.787262 361.162994 1863.740601 376.174713 1864.842407 377.15741 1325.162598 378.151672 238.673615 410.178986 1536.797729 430.184875 13226.50293 430.2146 193.155304 430.395721 52.272205 432.198914 93.824791 474.191711 5154.060547 493.633057 79.293404 493.705353 136.14296 493.816406 39.142918 493.953003 56.291973 493.971222 92.97863 493.998932 100.821472 494.03952 123.862885 494.071045 43.512394 494.089294 264.530212 494.122498 190.049118 494.161255 431.289642 494.196686 282289.1875 494.223907 18287.337891 494.301849 10.775894 494.333557 12.126154 494.390778 56.607334 494.4039 149.470627 494.819214 22.011732 494.844482 184.201279 494.857513 931.982239 495.08606 33.618996 495.483063 12.506687 495.512177 40.042274 495.571625 18.167866 495.808746 22.216114 495.949432 11.023008 496.072784 13.23861 496.477722 22.124189 496.542114 28.012432 496.652008 40.966717 496.6698 26.058027 497.580444 15.974819 498.303589 23.01593 498.468384 51.966442 498.995789 18.455881 END IONS BEGIN IONS TITLE=CCMSLIB00016266414 PEPMASS=430.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Melagatran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1 INCHI=InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29) INCHIAUX=DKWNMCUOEDMMIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266414 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266414 SCANS=2489 41.035145 96.429283 43.032173 68.609848 56.04649 252.594864 60.043674 85.902786 67.052086 478.666779 69.032417 99.080994 74.062462 46.857998 76.037704 2080.967529 84.043289 172.468536 86.058327 128.263687 88.038422 880.085815 93.069878 233.110733 95.084839 6451.402832 95.101341 42.793915 95.863609 25.502104 106.064888 992.700562 106.073677 48.604755 111.103859 161.560181 116.049866 183.190399 124.111946 848.111023 124.130074 59.184711 126.127274 139.385956 131.059647 454.196411 133.076462 1056.309692 143.060791 194.361832 145.075211 56.876823 148.08725 3643.696289 150.103683 310.409546 156.079941 116.396255 160.089569 35.22728 170.117722 4796.827637 171.11084 66.78299 176.116653 509.611145 187.084473 120.603081 204.113525 1061.2229 204.127548 44.414539 205.144012 96.715271 216.113297 790.486572 228.11322 167.369644 233.139359 10524.198242 233.156967 51.990688 244.107086 136.754791 245.139999 751.550415 261.133606 99.795258 313.164764 53.256977 372.241425 222.399109 384.243408 188.219513 430.246429 793.526794 END IONS BEGIN IONS TITLE=CCMSLIB00016266415 PEPMASS=386.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3MU7EQ8FN4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1 INCHI=InChI=1S/C15H19N3O3S3/c1-18(2)7-11-3-4-12(21-11)8-22-6-5-16-15-13-9-23-10-14(13)24(19,20)17-15/h3-4,9-10H,5-8H2,1-2H3,(H,16,17) INCHIAUX=CPQCBGMVDITBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266415 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266415 SCANS=2490 43.014351 251.861984 44.04454 222.527283 44.975342 689.781677 46.061043 654.835876 53.035385 337.400085 58.027035 101.495483 58.957634 374.049866 58.992905 152.799744 64.01635 821.091125 65.036827 328.840149 67.052437 234.906082 68.010994 779.594788 75.011124 73.463684 76.95005 1570.477417 77.156731 27.890848 79.052887 487.136658 80.013657 128.981949 81.032234 14154.961914 81.042862 188.281494 83.048172 1172.109619 86.005768 189.372589 88.020653 91.727119 89.999756 108.809196 94.040581 1194.094971 95.048363 15117.443359 95.813087 51.36356 97.009079 415.47229 97.061752 74.04985 99.025902 241.536316 107.989456 1509.766113 108.043556 90.649773 108.981956 48.89085 109.050507 559.119019 110.006348 226.777817 123.067841 104.599915 123.984978 4320.366699 125.005356 27197.982422 125.018364 213.535889 125.96405 24.236357 125.981468 199.872375 127.000824 711.709473 127.021118 7944.225586 134.005432 305.281494 135.996506 1313.005981 136.974258 1051.129883 139.962082 127.35453 141.97728 188.245804 151.03215 148.459381 153.034943 70.449936 155.956482 296.022369 168.047348 196.541031 171.951874 11105.953125 172.969711 77.318008 173.946365 351.285797 187.983398 291.699615 189.962921 1452.479858 207.973999 68.481735 214.994324 12805.920898 216.990936 161.804886 230.962631 78.140953 231.956711 280.394257 253.993057 97.868073 258.96759 1482.205322 281.00531 1446.014648 341.008392 8340.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016266416 PEPMASS=332.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9749811 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)(C)C INCHI=InChI=1S/C14H25N3O4S/c1-5-20-12(19)7-6-11-13(17-22-16-11)21-9-10(18)8-15-14(2,3)4/h10,15,18H,5-9H2,1-4H3 INCHIAUX=ZDAMCEAKEURWAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266416 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266416 SCANS=2491 35.994186 85.70504 38.011158 66.523056 39.018429 421.066498 41.034092 987.479248 43.013908 54.35474 43.198486 12.50307 44.045284 343.780548 44.050526 88.612854 47.313927 16.424376 47.987442 74.128319 54.031475 98.067612 54.115383 36.393887 55.014866 368.151672 55.038723 74.397263 56.046692 33230.113281 56.056526 268.262939 56.26442 83.380508 56.269131 85.015312 56.53883 13.352572 56.593159 18.665798 56.866692 14.498079 56.949062 24.53801 57.030823 1127.023193 57.04266 50.271496 57.067341 10234.021484 57.074478 109.231621 57.359425 26.952566 58.992191 212.004562 59.988194 793.841248 61.008385 84.091209 62.00378 441.633667 68.650101 20.282154 72.042885 279.167877 74.005379 485.941711 74.058594 20013.070312 74.06958 257.095886 74.09919 20.602987 74.618057 25.338581 74.631897 22.080324 75.985558 125.027916 80.047371 205.655533 82.027252 114.623955 83.034531 146.892136 83.9888 166.083099 85.040848 75.343224 86.005058 1857.48291 86.012024 92.282455 86.562469 20.664942 86.991646 54.661823 92.094666 10.194571 98.999191 62.167633 100.039154 681.205627 101.017441 181.055069 102.00145 219.88327 104.016174 718.567688 111.000908 163.744034 111.984665 556.006042 112.020897 268.800385 114.000381 53.290516 114.995773 885.698181 128.071655 270.447662 129.011642 21161.138672 129.022278 150.501602 129.287323 17.221453 129.993683 36.871742 130.123367 57.708778 131.006332 354.691376 132.012009 1881.939331 137.070099 113.599945 141.011154 323.515961 153.010773 30.844482 155.028168 772.983582 157.006622 14360.0 159.000824 104.488251 160.042252 644.263611 165.064453 136.792389 169.006958 45.863789 171.021606 374.656525 175.016022 221.946289 183.022964 1165.94519 185.037979 297.806061 203.049667 1256.487183 212.048523 504.651215 213.022598 80.077087 213.033066 5974.936523 213.495712 26.84325 230.059738 7417.625 230.077179 41.192226 231.04303 161.84848 231.057846 286.519653 258.091309 3902.020264 259.075378 6857.889648 259.282013 20.734343 276.101501 8857.527344 276.126678 53.165977 332.16333 246.424469 332.173523 38.697407 END IONS BEGIN IONS TITLE=CCMSLIB00016266417 PEPMASS=296.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Win 58237 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C2CCCC2)c2c1c(=O)[nH]c(-c1ccncc1)n2 INCHI=InChI=1S/C16H17N5O/c1-10-13-15(21(20-10)12-4-2-3-5-12)18-14(19-16(13)22)11-6-8-17-9-7-11/h6-9,12H,2-5H2,1H3,(H,18,19,22) INCHIAUX=GODZWYONGRENHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266417 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266417 SCANS=2492 57.041183 78.729523 66.031998 38.786633 68.047623 74.681053 79.040627 842.442749 79.050957 39.285458 80.058434 25.655481 93.056908 406.559418 104.048271 65.283539 105.044151 1766.474609 107.059593 530.065125 119.060677 77.659775 121.039375 79.239922 124.050537 252.5186 134.046677 210.287277 145.076202 117.392723 155.060455 19.148829 172.086044 159.596085 173.070572 69.464043 200.082565 147.873688 228.088516 3795.54126 229.09462 138.356033 296.150726 1769.074463 END IONS BEGIN IONS TITLE=CCMSLIB00016266418 PEPMASS=471.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-00446687 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2c(F)cc(F)cc2)CC(C)C1(O)c1ccccc1 INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3 INCHIAUX=WHPJOAUPIZDJNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266418 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266418 SCANS=2493 39.018536 29.746723 41.033485 115.050476 42.02903 159.279388 42.486073 11.915012 44.051819 37.938251 55.014969 407.023926 56.045963 96.297195 57.031013 59.974777 57.06749 601.950195 57.07254 51.933079 68.048058 159.579468 70.063324 9936.946289 70.070183 86.980515 70.073601 95.577469 70.685776 19.49197 84.079788 55.512836 91.053986 384.255463 96.042976 28.148954 97.086327 37.327465 97.091515 44.317455 98.059525 69.84742 100.075005 2626.651367 105.03334 96.573975 105.069183 215.297318 110.096367 30.780411 112.110878 44.417431 114.054688 385.773376 115.034386 23.566498 117.069908 621.894836 119.086174 135.935562 120.079086 66.37632 121.045296 119.601837 127.036018 810.78949 129.069534 43.2272 131.086288 191.85437 132.081329 84.719147 133.041977 79.09137 133.048141 47.616207 135.05899 111.29512 140.028671 63.279556 141.050186 176.324402 142.06691 11.309038 143.08519 125.133369 145.046234 113.097168 145.06575 39.425098 145.100891 59.15184 153.039322 146.307495 153.050674 989.954163 154.086945 51.620079 156.060577 737.952271 159.114594 190.948456 159.119324 57.067749 161.040802 54.612659 162.071106 148.445206 163.032669 45.276894 164.044876 60.697567 165.050827 644.463928 165.065002 21.510603 166.047394 103.308258 168.06218 692.132019 171.115204 55.183865 171.120132 40.69622 173.051193 38.875229 174.094223 23.555693 180.061264 243.021835 181.046463 908.389893 182.058212 26.547974 182.077652 2707.380127 188.143326 3833.82251 188.151962 25.768082 188.158707 38.055035 192.064056 54.554199 200.143799 621.984009 204.140091 129.132965 206.154007 1419.293457 210.059875 31.524904 210.072449 3876.295898 210.08223 18.614281 210.091324 26.99984 211.081253 13.135659 212.089798 54.216255 216.139008 137.925491 218.144669 81.359253 218.153687 4188.253906 218.16745 22.83252 218.184616 39.544231 232.133194 33.945477 368.181335 256.86734 386.193451 1378.574219 387.183746 51.954086 395.199371 24.807907 397.201202 73.504189 397.209137 778.456604 398.220856 43.634186 413.20105 48.12244 415.219696 13275.005859 415.241089 100.372643 415.250946 17.501898 415.256622 15.827127 416.292053 26.588377 417.234741 96.428749 471.282471 4663.54541 471.304443 108.072495 471.333893 20.757875 472.301971 32.408924 474.04657 22.012896 END IONS BEGIN IONS TITLE=CCMSLIB00016266419 PEPMASS=453.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flumethasone 21-acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3 INCHIAUX=ISSQQUKLQJHHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266419 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266419 SCANS=2494 43.013439 1921.272827 43.020046 85.319839 53.035103 67.93058 57.030506 71.590172 61.026104 160.771957 67.052147 113.052368 74.044609 30.051401 75.043335 87.97435 77.038483 137.079987 79.05365 134.676178 83.048035 84.904037 91.053841 727.919495 93.06942 208.765213 95.047836 105.48999 95.087189 135.685287 97.06311 27.284428 101.022789 323.378174 103.053574 74.544571 105.069824 387.453735 107.047043 56.396702 107.08503 188.235962 111.079971 130.662308 115.05246 93.477219 117.069748 351.384888 119.085251 239.183929 121.064339 3138.601318 123.078995 129.217621 125.059998 156.459778 128.063553 144.226288 131.084167 70.033463 133.064362 241.402786 135.079895 612.980042 137.0755 55.814774 137.096725 155.878113 139.055405 273.397217 139.09166 73.10746 142.074615 93.203957 145.064865 451.460297 145.096405 21.582159 147.080811 762.532532 149.094238 87.085686 151.091217 102.126343 159.080429 286.681641 161.05864 71.079384 161.095322 193.254913 163.112762 24.746414 165.070862 68.811241 165.092743 110.625092 169.067764 163.198425 171.07988 598.79895 173.096085 45.440186 175.075516 124.914604 175.092651 250.425537 177.070084 63.728195 185.094742 74.476707 187.075302 210.103424 191.087036 126.0261 195.082199 107.091454 197.09346 135.510269 201.107712 66.830009 202.095764 33.544865 205.0634 58.400326 207.09996 30.670166 207.116241 95.801743 209.07724 11.657713 209.093231 257.463806 209.097031 152.044952 211.111771 106.890053 213.090729 129.167435 219.102158 64.136063 219.118362 142.274048 223.110748 223.398682 225.125824 394.707825 229.099991 32.157169 231.118469 31.450064 233.09613 80.347023 235.111328 599.640442 236.120911 19.885754 237.12886 284.006042 238.097855 69.149338 239.105713 146.920273 241.100983 95.75116 245.09581 54.782711 247.110992 67.526085 251.11203 90.077347 253.122467 1321.263794 253.13382 37.877243 253.16011 104.410736 255.12085 22.907278 257.133362 82.485313 260.119537 128.058609 265.118195 82.156593 265.156586 101.77095 271.11145 62.751049 273.128113 107.570221 275.142517 308.879608 277.161041 137.306793 279.136475 124.703262 287.143433 49.913651 289.159088 324.817169 291.160919 61.713078 293.154633 55.752495 295.149567 103.840057 295.168732 71.275436 307.165405 57.832703 307.176422 65.671196 312.132812 50.683186 317.150848 294.306671 335.162262 121.838104 338.162872 66.295395 353.179016 67.944328 371.187439 64.394073 END IONS BEGIN IONS TITLE=CCMSLIB00016266420 PEPMASS=370.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=65492-83-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C INCHI=InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3 INCHIAUX=UTNZJYLQOHPHTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266420 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266420 SCANS=2495 43.014366 66.102188 43.048939 36.477123 93.067085 32.83485 97.06353 56.28017 END IONS BEGIN IONS TITLE=CCMSLIB00016266421 PEPMASS=465.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-16638 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O INCHI=InChI=1S/C18H22N2O5S3/c1-3-5-13-14(7-6-12(11(2)21)16(13)24)25-8-4-9-26-17-19-20-18(28-17)27-10-15(22)23/h6-7,24H,3-5,8-10H2,1-2H3,(H,22,23) INCHIAUX=RRUNJEUMTFLLDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266421 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266421 SCANS=2496 31.799337 11.0 64.329529 11.0 82.238434 11.0 165.09729 11.0 166.095718 73.0 185.047531 11.0 191.069412 65.0 206.360931 11.0 234.57341 11.0 240.781616 11.0 258.433838 42.0 335.899445 21.0 402.640106 11.0 407.051666 69.0 440.410004 12.0 465.057068 163.0 603.361633 11.0 624.138428 11.0 702.41217 11.0 708.318542 11.0 719.126831 11.0 767.227173 11.0 807.64563 11.0 941.569763 11.0 1045.628052 11.0 1080.299805 11.0 1124.934448 11.0 1147.377686 11.0 1203.386719 11.0 1273.361938 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266422 PEPMASS=443.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-16638 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O INCHI=InChI=1S/C18H22N2O5S3/c1-3-5-13-14(7-6-12(11(2)21)16(13)24)25-8-4-9-26-17-19-20-18(28-17)27-10-15(22)23/h6-7,24H,3-5,8-10H2,1-2H3,(H,22,23) INCHIAUX=RRUNJEUMTFLLDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266422 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266422 SCANS=2497 39.017651 187.705582 41.034084 914.62561 43.013515 715.536133 59.988827 263.856842 67.039345 893.041321 71.022354 1967.760132 71.98835 3242.567383 73.010239 187.593063 83.059326 167.736542 85.038528 333.194763 86.999603 76.707916 100.020706 5994.663574 103.96225 394.647217 117.011688 402.911774 118.032272 365.213074 123.043083 2653.033447 131.049911 111.765175 131.994247 217.789261 133.065811 543.082581 137.057495 152.807571 145.006012 1364.383911 147.043167 168.747971 151.075348 2933.782959 161.070877 153.408951 163.045288 10.633448 163.074402 273.132721 165.091721 494.221069 175.075653 68.662079 179.070541 212.403168 189.091858 113.540672 189.968872 1588.002808 191.105881 137.797241 193.087219 175.234818 193.122345 3412.518555 207.100723 227.262344 208.951385 184.067581 230.969696 200.593384 236.134109 45.128288 248.98233 23270.960938 249.001556 268.44101 250.04541 16.66552 250.539215 21.768616 250.977295 1950.9375 383.054718 126.412384 401.065674 437.626007 401.082825 74.160355 END IONS BEGIN IONS TITLE=CCMSLIB00016266423 PEPMASS=324.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Skf-105809 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C[S+]([O-])c1ccc(-c2c(-c3ccncc3)n3CCCc3n2)cc1 INCHI=InChI=1S/C18H17N3OS/c1-23(22)15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3 INCHIAUX=KSEJZTWORQXILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266423 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266423 SCANS=2498 84.009407 45.399078 89.038383 76.238823 105.04435 191.735825 128.049698 75.206841 129.056732 409.958466 155.059402 46.827549 165.067947 52.870152 166.065536 572.724365 192.068024 31.613071 193.090408 127.0895 194.083771 76.523499 205.073196 86.922127 207.093369 88.193123 219.090759 93.115318 220.083603 58.401157 232.08461 464.837372 232.092865 40.101131 233.095459 304.037415 233.106506 212.164963 248.117218 42.247448 260.117432 818.357178 261.125916 13428.856445 262.145111 110.762924 262.149353 15.601557 262.273102 21.133596 262.36554 16.010527 277.119751 175.317169 281.062347 154.940781 307.114044 214.489334 308.93512 23.434477 309.045929 66.459808 309.069611 95.316528 309.077759 72.239128 309.093262 44701.761719 309.113159 250.727859 310.048706 51.267227 310.08374 115.685341 310.225647 18.153891 310.386658 17.057997 310.606873 16.160391 310.641663 21.561144 310.747772 12.523479 311.168762 10.994346 311.34201 11.412584 311.735138 18.354538 324.115936 276.708618 END IONS BEGIN IONS TITLE=CCMSLIB00016266424 PEPMASS=333.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc(O)c2 INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24) INCHIAUX=YKGGGCXBWXHKIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266424 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266424 SCANS=2499 51.023026 46.830322 55.017769 121.967133 65.039261 221.270538 68.996513 253.648804 77.037971 335.092499 95.011665 81.358521 105.03347 68.209335 115.054596 110.429298 131.049713 80.125107 133.02951 46.637947 139.055466 97.656532 165.069504 52.126892 168.057037 35.328648 177.067551 90.417885 178.077499 84.59716 184.050308 55.96833 190.077499 126.98526 197.060104 49.959244 202.076614 281.365784 215.084885 198.40004 218.066635 22.963446 231.079681 282.748138 231.090134 56.692688 242.076675 20.244642 259.077454 48.018604 261.092529 46.141121 261.926605 18.587368 271.073914 217.939117 271.082916 115.002419 287.070099 1096.757202 289.084656 720.426147 290.059509 39.807522 305.081146 479.856049 315.057953 87.612366 315.068512 111.707474 332.618988 54.643875 333.075989 39570.105469 333.088409 20.134424 333.097504 319.725159 333.612305 32.303825 334.122711 10.144315 334.398956 25.102221 334.560272 23.719654 END IONS BEGIN IONS TITLE=CCMSLIB00016266425 PEPMASS=286.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Seridopidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(c2cc(F)cc(S(C)(=O)=O)c2)CC1 INCHI=InChI=1S/C14H20FNO2S/c1-3-16-6-4-11(5-7-16)12-8-13(15)10-14(9-12)19(2,17)18/h8-11H,3-7H2,1-2H3 INCHIAUX=PHRDGRSMZPOCAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266425 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266425 SCANS=2500 42.033554 361.772156 44.049942 550.039978 55.055187 147.671738 56.049732 2008.180054 56.05772 102.967911 58.065323 6666.778809 68.051369 149.52298 70.065666 1208.517822 72.080826 277.737976 80.050774 178.304871 82.064865 356.463135 84.080978 1453.688965 96.080872 820.05957 98.097176 610.855591 108.03656 597.09491 110.096718 358.787048 112.112358 574.663025 121.043884 227.311401 129.070663 118.080231 133.045013 565.924927 134.052383 652.416077 136.069534 94.3647 146.052307 369.255432 147.059738 2494.601807 149.060745 117.605385 149.075821 616.204773 161.074005 133.917603 164.085495 106.032089 179.109482 1046.446289 187.021378 471.286743 192.1185 296.437592 207.124115 108.525154 207.141403 21783.845703 207.152267 54.501007 207.159088 118.617081 208.111588 136.050308 256.079712 223.905899 258.095581 1849.945312 284.113342 814.820557 286.104706 83.970085 286.127014 44482.859375 286.14978 333.999176 END IONS BEGIN IONS TITLE=CCMSLIB00016266426 PEPMASS=239.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neboglamine [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1 INCHI=InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17) INCHIAUX=VCRGLZYPNNAVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266426 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266426 SCANS=2501 41.039116 158.98465 56.049442 272.684479 69.07016 377.256927 84.044662 1075.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016266427 PEPMASS=257.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neboglamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1 INCHI=InChI=1S/C13H24N2O3/c1-13(2)7-5-9(6-8-13)15-12(18)10(14)3-4-11(16)17/h9-10H,3-8,14H2,1-2H3,(H,15,18)(H,16,17) INCHIAUX=VCRGLZYPNNAVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266427 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266427 SCANS=2502 35.999359 35.143562 38.016956 92.034149 39.023193 1166.680176 41.039009 1674.046143 55.054302 2067.012207 55.060173 61.327965 56.050003 5184.074219 56.870823 28.525002 57.034569 104.786591 57.070553 113.714272 67.053467 60.644501 69.070084 8531.599609 69.08065 133.024536 84.008743 42.497112 84.03463 37.953674 84.044594 25657.957031 84.053673 145.647278 84.9487 15.492377 85.027946 176.582657 85.041138 193.480072 85.205086 26.543673 102.055054 1074.948608 111.116875 1059.007202 112.039742 145.134583 128.143417 1296.159668 129.06575 3158.994873 239.175323 595.720154 END IONS BEGIN IONS TITLE=CCMSLIB00016266428 PEPMASS=295.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfametomidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1 INCHI=InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=QKLSCPPJEVXONT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266428 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266428 SCANS=2503 65.037949 8868.6875 92.048996 15991.607422 99.054039 1206.361694 108.043762 13364.327148 138.065689 1944.997925 140.081284 10352.523438 202.0271 1184.734619 229.108505 1406.19043 END IONS BEGIN IONS TITLE=CCMSLIB00016266429 PEPMASS=322.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FENGABINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN=C(c1c(O)ccc(Cl)c1)c1ccccc1Cl INCHI=InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,21H,2-3,10H2,1H3 INCHIAUX=ZGLIFVFRIOKQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266429 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266429 SCANS=2504 37.007324 446.67804 38.015209 229.618927 39.022686 1752.236328 39.02681 121.059586 41.03838 2542.498535 51.022377 286.154846 55.053097 163.476318 57.0695 2007.940063 63.022301 454.392395 65.036453 137.762039 72.983704 136.738312 75.021896 403.864258 76.017479 111.059486 77.037926 467.107056 90.03389 1996.225342 91.054047 301.618835 92.04969 82.16655 93.032913 338.428558 94.040932 316.476227 98.999168 2035.856934 100.017731 394.976166 100.99543 150.523788 102.033188 6348.878906 110.997971 509.702454 118.028625 255.142624 120.044395 1932.46582 125.014709 410.570953 126.009705 2115.433838 126.994453 308.857269 128.007843 361.059082 129.009735 588.615723 130.03952 7198.050781 135.994171 254.51207 137.980316 95.476112 138.010162 44716.476562 138.024704 271.797302 138.173584 13.559539 138.996078 98.644394 139.09317 18.988083 140.00708 2401.932373 152.058746 220.060791 154.004929 19640.191406 154.017517 162.928391 156.001297 1096.744995 164.000427 1155.55835 168.080917 154.976059 177.058456 206.095047 178.062393 88.76194 181.062286 178.476212 186.021927 807.407043 195.069336 303.059296 196.045105 92.059395 196.075745 2700.164307 202.040359 351.297241 215.026489 142.738007 217.039825 199.654587 230.037415 2650.129395 232.032104 65.511871 237.983429 76.809418 238.018417 331.964233 244.049576 117.809517 248.983444 95.392891 251.003891 1438.978516 252.99826 172.392792 266.014099 91634.453125 266.033936 1971.223145 266.255951 24.785778 266.990417 36.833351 267.053589 35.071507 267.683929 44.726288 268.001648 124.485855 322.076172 35693.335938 323.027588 36.869003 325.360596 24.357136 END IONS BEGIN IONS TITLE=CCMSLIB00016266430 PEPMASS=275.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mexafylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1 INCHI=InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16) INCHIAUX=ZYAHJRHHDCHNMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266430 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266430 SCANS=2505 39.022839 165.832825 40.018379 212.816452 41.038654 390.312042 42.033695 1436.837524 53.013508 76.520691 53.038094 343.651306 54.033665 106.788162 55.028728 3721.637939 55.053856 2939.834473 65.038109 605.935303 65.043282 79.682983 67.028694 2102.005127 67.037178 43.949211 67.046318 22.325178 67.053741 6470.990234 67.058487 125.601425 67.062851 21.811714 68.012283 301.908264 68.037636 132.992111 68.049149 34.35067 69.043922 244.531647 70.028648 115.781052 77.03833 526.242249 79.053131 338.31134 81.04377 482.289337 91.054039 684.866943 93.069649 1241.910645 94.038986 297.781982 95.023285 525.192078 95.084854 3654.393555 95.095352 29.00968 95.100769 19.116699 96.05513 2974.210205 96.064163 50.816963 97.038925 688.38855 107.025154 45.628895 108.055214 2687.749756 122.071213 88.188293 124.049995 19840.101562 124.061203 63.055805 124.07122 57.723263 124.946754 40.238171 125.047043 50.634903 135.066254 45.6717 136.050339 14859.295898 136.059006 148.927536 136.066452 31.256804 137.046814 254.227707 138.066803 107.015152 149.045685 65.418083 150.029053 714.750488 154.060516 399.322083 163.061523 1529.330444 176.118439 44.967575 181.071945 14743.726562 181.86908 14.427449 182.421402 21.301107 190.135834 101.558174 193.071991 1152.661865 218.12999 91.835091 275.149841 235.351852 END IONS BEGIN IONS TITLE=CCMSLIB00016266431 PEPMASS=316.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlorprothixene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3 INCHIAUX=WSPOMRSOLSGNFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266431 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266431 SCANS=2506 42.033634 323.578918 58.06443 1063.300537 58.067959 81.407722 70.064789 1591.234741 72.082153 61.36779 84.080055 1703.528198 84.089928 60.253628 115.055115 96.570503 128.061142 84.810989 149.012375 33.709644 152.061844 41.410652 159.025986 27.886007 162.023773 36.652416 165.069229 112.837029 195.025879 74.418747 202.077286 165.790573 203.084427 238.796951 210.050735 701.840149 212.037354 107.601288 221.041672 1746.175171 231.003311 3511.447266 231.022263 37.005516 234.05159 216.078598 235.057083 1345.47644 235.064407 75.975342 236.049103 67.022842 236.065125 1565.053345 236.078278 37.396469 238.054062 755.515198 238.087585 42.28949 245.016006 265.028595 245.021469 423.421417 247.014328 107.581635 255.003067 68.785362 256.009064 598.853455 256.999054 27.47184 269.0159 72.439842 271.033417 3252.357666 272.049408 120.326324 273.030884 253.959122 273.051636 323.985229 316.091064 776.342041 END IONS BEGIN IONS TITLE=CCMSLIB00016266432 PEPMASS=267.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Senazodan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC(c2ccc(Nc3ccncc3)cc2)=NN1 INCHI=InChI=1S/C15H14N4O/c20-15-6-5-14(18-19-15)11-1-3-12(4-2-11)17-13-7-9-16-10-8-13/h1-4,7-10H,5-6H2,(H,16,17)(H,19,20) INCHIAUX=XEBRQQXYWHMEQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266432 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266432 SCANS=2507 45.957649 10.530299 52.032398 135.469437 54.034634 247.970612 67.042244 429.287659 78.034355 930.516785 79.042358 3154.200928 79.886101 28.893888 91.055252 162.106888 92.047333 105.196617 93.056847 607.016418 94.052963 437.136017 102.032944 171.454102 105.046265 668.161255 105.054436 121.54538 106.065292 503.257202 115.055161 819.425293 116.049355 124.181274 117.04454 96.485046 117.056259 199.605194 129.056244 94.89415 130.039322 124.318077 130.063217 124.030426 131.060883 334.667725 137.833466 48.515476 142.071228 141.318069 143.063339 199.293991 143.071991 293.211456 145.073273 114.54538 153.044617 364.675903 155.062057 352.758636 167.072617 116.575554 168.067886 295.834869 169.075912 1384.533936 170.083557 4135.025879 179.056839 71.742264 184.100357 459.378204 195.091461 3341.475098 195.226334 22.727179 196.086655 15918.125 196.113785 27.848635 196.956177 32.742264 197.071854 58.181534 197.107407 1009.331665 207.092773 176.438751 209.106308 1090.14856 210.103775 93.484787 210.114868 1148.435913 211.097534 76.16671 221.107849 62.954746 222.106201 203.489487 224.117401 1669.085083 237.106476 145.605728 239.117203 290.045776 239.127731 1098.19043 239.137619 140.942154 249.115509 116.908974 250.097458 412.272552 265.109131 107.49987 267.094727 100.409103 267.124115 37745.703125 267.143433 206.848373 267.22699 24.727179 268.40799 44.999741 END IONS BEGIN IONS TITLE=CCMSLIB00016266433 PEPMASS=321.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rodocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1 INCHI=InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22) INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266433 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266433 SCANS=2508 28.990978 36.819008 41.040104 160.560654 44.050861 4700.364258 55.055534 237.134323 58.065487 353.112305 65.039101 67.652893 67.054863 8490.466797 67.064026 98.771362 68.089005 17.481537 69.069122 510.422852 70.065689 1444.576416 79.054512 2184.796631 81.070007 2390.875244 91.054497 85.900192 93.069557 337.345276 95.086342 598.841309 96.081947 146.844147 107.085518 1917.852661 109.10096 4103.347656 121.101357 363.181061 138.110901 85.987984 138.117035 62.423439 138.127548 52455.328125 138.142029 341.422119 138.851837 10.303293 138.866241 37.637451 139.064865 17.010153 139.13855 123.184433 140.027451 281.614807 321.164856 52.866653 321.172638 752.345825 END IONS BEGIN IONS TITLE=CCMSLIB00016266434 PEPMASS=392.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirodavir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266434 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266434 SCANS=2509 135.574936 12.297936 249.137695 15.847776 392.194458 34.092503 END IONS BEGIN IONS TITLE=CCMSLIB00016266435 PEPMASS=370.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirodavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266435 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266435 SCANS=2510 42.035187 212.662689 43.019043 25.972456 44.050304 50.577312 52.018963 37.657146 53.026264 75.835251 54.034718 173.658905 55.054829 212.42421 56.050812 450.259308 65.038933 48.423115 67.041977 121.260056 67.055428 343.042023 67.060036 42.60099 68.050011 660.373962 69.07132 69.607903 70.065239 168.47818 77.038773 72.239143 78.034019 299.960724 79.03064 129.395203 79.054962 54.379723 80.04998 307.31012 81.04554 60.360737 81.070198 158.365433 82.054512 72.965324 82.065285 2767.983887 82.071877 75.428703 82.077354 38.313389 83.060478 97.591164 83.072731 555.898315 83.086021 78.561584 84.081749 345.128052 84.087387 36.698208 91.054558 44.756054 93.043999 58.714672 93.059525 34.365826 93.07032 158.822708 94.05278 1160.447388 94.057907 86.699814 94.065033 175.928604 95.049484 79.247299 95.060356 3271.635254 95.073555 66.261826 95.084953 144.450241 96.068359 572.962341 96.073929 122.645966 96.080475 285.716217 98.096024 166.264526 106.052444 35.149059 106.064102 49.819519 107.060837 329.194336 108.05957 49.775352 108.068321 1175.485352 108.080978 73.291702 109.063644 825.681091 109.083572 50.322983 109.089653 66.092018 109.101524 56.46468 110.055969 24.69319 110.083397 217.227753 110.096313 217.564331 111.103027 475.661591 112.112175 1131.682739 117.163513 32.815159 119.05986 31.442638 120.054634 75.857483 120.068977 107.206764 121.028252 325.393829 121.040733 58.064865 121.076157 1416.12561 121.087158 128.978378 122.071213 5961.332031 122.083382 1983.21521 123.073418 99.824738 123.092361 37.153278 133.07547 286.980377 134.07103 1368.650757 134.087219 54.061649 135.069595 93.181206 135.092453 536.614746 136.076431 32.06797 136.086227 1574.130005 136.091156 27.37685 136.098175 97.483498 137.119537 27.038651 147.077225 43.55328 147.093735 166.021652 148.07991 24.706251 148.086899 1777.75415 148.099213 50.373386 148.103577 47.767036 148.111938 24.9146 149.082611 47.905628 149.100861 31.899618 149.108383 47.945488 150.102173 272.243622 150.115829 124.596848 159.090942 141.376053 160.089661 52.529552 162.102539 985.861877 162.11351 53.533798 163.123901 392.352692 165.138367 56.766357 174.100601 66.971443 176.118042 1870.551392 176.131348 28.384052 177.120026 39.199928 179.072174 48.367287 190.132797 327.038483 191.143127 40.043697 203.14299 29.351643 204.149323 22927.535156 204.16185 30.386076 204.168289 90.051788 205.14119 98.302094 205.161438 30.369225 206.159683 54.419666 230.117905 53.808598 276.16217 87.196754 324.168732 238.386963 324.175903 140.248917 342.180878 2971.421631 342.186188 47.577496 342.204346 42.530674 370.143585 54.236744 370.177094 36.589661 370.197357 46.459133 370.213074 16367.880859 370.235321 135.163803 370.61557 27.849354 END IONS BEGIN IONS TITLE=CCMSLIB00016266436 PEPMASS=307.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tioxamast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1 INCHI=InChI=1S/C14H14N2O4S/c1-3-20-13(18)12(17)16-14-15-11(8-21-14)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17) INCHIAUX=ROVWYOFNUFLLNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266436 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266436 SCANS=2511 66.96051 27.564117 69.008919 1306.758301 77.038956 68.04892 78.047119 185.608566 85.96946 999.82312 87.967308 38.072083 89.037125 92.457985 90.046005 220.397003 103.042587 222.885986 105.069557 24.45001 106.041527 40.664032 119.048355 64.756096 120.000336 34.609409 121.010773 425.206116 121.064606 2823.204346 121.072662 61.068424 121.164413 25.61801 121.232246 38.084713 122.017838 759.622986 122.026108 63.111946 129.046951 86.930565 131.048386 125.082062 132.04451 308.147125 132.057373 194.590881 133.010895 269.481628 134.018478 658.540222 135.011795 133.560242 137.042389 58.760918 146.006744 62.288528 146.059601 332.781891 147.014603 117.983124 147.072067 41.930569 147.997269 51.169506 149.004684 292.265778 150.013275 5021.387695 150.027771 72.940598 152.009567 66.332161 157.039246 81.688637 159.029892 193.395706 161.017395 174.933792 161.069427 64.310944 163.008438 66.404655 163.020477 303.705658 164.001846 107.877731 164.042587 74.984795 165.037048 1228.637695 173.033951 15.86479 174.024872 20.740368 174.054504 40.129387 175.008118 172.144608 178.031387 157.984833 185.033951 20.049606 189.012756 139.579208 190.019547 1425.840088 190.029205 32.847134 190.041016 20.974373 190.997589 44.937477 191.004089 121.524551 191.008194 17.569933 206.02713 294.608337 218.014267 3456.763428 218.024338 12.583924 233.023773 70.955521 233.038086 20912.703125 233.056366 74.919281 233.073044 13.254489 233.91806 57.808434 234.032822 35.101158 234.429993 19.463531 234.616592 12.497155 234.864258 26.438826 235.015305 16.696718 235.033707 409.044739 235.065186 65.048943 END IONS BEGIN IONS TITLE=CCMSLIB00016266437 PEPMASS=266.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pyroxamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18) INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266437 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266437 SCANS=2512 39.022118 197.126419 41.03886 289.165222 51.022953 340.955811 55.01836 251.29863 55.05442 1147.916016 55.060112 46.296917 56.050102 85.547379 60.008305 54.960449 67.054565 170.128464 68.049438 4137.45166 68.056396 111.975533 69.069923 332.728577 77.038475 163.40097 78.03392 5092.182129 78.04306 133.31636 79.05352 130.75473 83.087029 173.312698 85.10183 66.429611 91.055229 207.601089 93.045448 258.75 93.070541 167.926193 94.053352 726.413269 95.06041 27903.259766 95.070801 273.939117 95.959396 36.674446 96.023071 17.921017 96.04454 1403.089966 96.056908 48.419666 96.761101 20.576338 103.05397 117.527832 107.06041 92.769852 121.039726 1835.831909 122.046959 51.145107 135.052368 212.494125 139.076401 86.192551 148.064911 76.071091 149.070007 264.022156 161.108826 51.434895 163.087997 123.615883 163.123856 112.989311 187.124435 76.826584 205.134064 718.430542 233.128738 2618.093018 248.135712 42.508804 248.14296 507.371277 END IONS BEGIN IONS TITLE=CCMSLIB00016266438 PEPMASS=466.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JDTic [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1 INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34) INCHIAUX=ZLVXBBHTMQJRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266438 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266438 SCANS=2513 38.01535 85.831917 39.02335 65.608574 41.039433 430.825256 44.049782 476.408691 46.028774 434.012054 58.029217 425.592834 69.070107 3995.223633 70.064339 258.246704 72.044014 690.154419 84.081055 60.708794 86.096489 885.973083 87.080345 93.34745 87.626411 16.667986 96.081917 180.787674 103.054596 640.40271 105.068398 69.133881 107.048752 447.303528 112.112961 232.268997 114.091408 16163.171875 114.104973 183.787598 119.049889 91.176727 120.08075 1315.441772 121.067329 146.481262 130.06604 121.622223 131.049133 431.229462 133.053192 420.012512 133.06636 191.652985 146.060074 3233.992432 148.002457 24.969828 148.075562 34035.097656 148.090363 52.704632 176.106705 85.24189 206.154144 2140.469727 218.154297 1678.640137 233.160553 53.334187 261.159851 1045.974365 274.208527 232.510086 274.216583 794.606079 291.24295 1511.357544 301.227661 288.234528 466.30661 14147.787109 END IONS BEGIN IONS TITLE=CCMSLIB00016266439 PEPMASS=421.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=levocabastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31) INCHIAUX=ZCGOMHNNNFPNMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266439 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266439 SCANS=2514 27.746298 20.189365 39.023907 140.037842 41.038937 192.86763 42.034161 694.82782 43.054676 176.520142 44.04977 61.98016 53.038696 68.324806 53.188293 35.545017 55.054565 744.185303 56.049801 823.650513 67.054062 203.855835 69.069855 134.726425 70.06543 34467.199219 70.074913 435.623444 70.13372 25.444151 70.307808 45.538654 70.43486 22.067089 70.903831 17.862501 71.009842 21.486176 71.063004 134.380096 77.0383 232.761871 79.054008 1499.947876 80.050072 138.308182 81.07061 86.297935 82.065453 129.335358 83.029198 142.463638 83.072762 116.018814 84.081268 94.272415 91.053825 1116.130493 96.044617 47.588783 96.080917 204.078445 97.046165 36.063354 98.096458 64.936241 103.054382 160.022018 105.033745 535.834656 105.070091 1201.227173 106.065125 552.884644 109.044846 10599.216797 109.053238 162.448303 109.058754 63.202549 110.064697 33.489029 115.054161 221.01062 116.066238 42.591557 117.057152 110.604248 117.07016 1552.927246 118.064568 60.337906 121.043579 106.891769 123.061409 67.377724 124.052658 62.092194 124.063881 23.095499 127.053589 47.303806 128.060318 37.51297 129.070435 296.341309 130.065247 87.262688 131.084778 308.719849 132.085663 45.085377 132.092133 59.943356 133.044662 1770.861694 133.064056 47.327438 134.040283 2759.532471 134.0495 170.215912 135.060074 309.508514 135.06955 43.06728 140.051331 181.049438 143.082687 26.773142 143.090256 39.582405 144.080978 56.316143 145.066742 35.917324 145.091293 68.791145 145.101105 1682.60376 146.053116 138.211487 147.060577 926.481262 148.054901 204.023117 149.077637 46.267021 155.085159 65.790863 157.101028 59.489365 158.038269 58.843098 159.057678 112.710823 159.063065 58.95052 160.055817 889.989929 160.068207 127.572174 160.112701 47.129539 161.076706 359.309662 165.070801 163.446991 167.072876 56.646801 172.113297 269.863983 173.095795 62.262844 174.075027 49.412045 174.089676 103.325119 174.096054 47.248528 174.127792 11445.745117 174.144928 53.032303 175.072891 19.545881 175.090988 582.02948 175.097809 73.315201 175.147476 28.573881 182.096893 53.842358 184.11264 40.8088 185.074356 105.088913 202.102417 328.523773 202.122299 660.6604 204.118439 54.814301 218.116165 131.813553 220.132965 5231.283203 220.149261 74.322395 221.15416 31.949671 231.126022 89.941765 231.131836 102.826912 271.158203 79.532356 299.19223 27.049496 375.224609 480.755768 394.211029 106.811707 394.21759 53.222191 403.212952 55.905304 421.202698 53.852428 421.229156 31457.169922 421.250763 169.586243 421.837646 19.84211 422.256683 73.122177 422.268951 62.360115 422.371216 20.405653 423.395111 18.515627 END IONS BEGIN IONS TITLE=CCMSLIB00016266440 PEPMASS=314.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fenalcomine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)c1ccc(OCCNC(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3 INCHIAUX=DOBLSWXRNYSVDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266440 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266440 SCANS=2515 24.149494 40.463455 39.023846 147.72847 41.038864 108.649612 42.033863 93.068123 44.049747 1864.288452 44.056244 52.112251 51.023048 49.007763 56.049538 26.599873 59.049141 24.326553 63.023647 88.177368 65.038673 1506.37915 77.038742 294.928223 79.054054 157.758835 90.953171 49.481895 90.987244 33.072121 91.002388 52.687511 91.008804 64.010796 91.021782 96.474075 91.028061 111.336121 91.037888 87.823502 91.054047 113379.648438 91.06588 2396.014893 91.072205 13.508567 91.250595 15.105487 91.323311 14.283208 91.329681 269.866272 91.335915 306.978973 91.39537 28.618486 91.507217 19.372303 91.557396 29.048403 91.610718 42.62833 91.674721 29.602699 91.708488 54.314655 91.716705 14.118484 91.791595 15.566607 91.830719 20.372807 91.838074 17.00477 91.885529 26.336493 91.98999 15.973912 92.043755 44.370098 92.594765 25.818253 95.048439 181.99147 106.042336 44.758453 107.049202 3000.490967 117.068398 162.837616 118.07328 63.578762 118.080124 61.576641 119.05027 43.285351 119.085686 2256.705078 135.080353 1993.273926 162.129135 447.339752 163.129059 51.076965 196.13353 103.550362 222.147568 178.720444 223.149399 46.070038 314.21344 110.328896 1048.187012 41.541134 END IONS BEGIN IONS TITLE=CCMSLIB00016266441 PEPMASS=282.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=indoprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 INCHI=InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21) INCHIAUX=RJMIEHBSYVWVIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266441 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266441 SCANS=2516 51.023575 52.579956 65.040192 52.012207 77.038803 473.574921 78.047897 176.336472 90.045998 112.356812 91.053932 645.124451 103.041351 35.346935 103.053963 570.841125 104.048523 167.761612 105.032677 100.035881 105.043228 37.883293 105.070076 243.298065 106.065193 416.817291 115.054909 195.887573 118.041733 165.103439 118.065422 135.338486 130.028915 111.993996 130.063812 128.904236 130.071808 33.545048 132.042358 98.698647 158.059326 92.383041 158.062668 35.872898 180.080505 421.961975 181.080017 44.639496 189.071671 40.086174 191.087753 30.751951 193.087433 63.52528 206.095337 154.706543 208.075974 196.622742 209.083817 313.361755 210.092133 27.78867 217.088669 101.651138 218.08963 32.719585 218.096909 598.472351 220.089706 80.30822 222.09082 65.095238 236.07579 17.663609 236.106918 5648.831543 236.118149 51.639698 236.218521 30.689802 237.105759 45.476433 282.11145 580.468628 282.13092 38.30653 END IONS BEGIN IONS TITLE=CCMSLIB00016266442 PEPMASS=378.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=120165-51-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C INCHI=InChI=1S/C17H19N3O3S2/c1-9-10(2)15(21)11(3)16-14(9)20-17(24-16)19-8-12-4-6-13(7-5-12)25(18,22)23/h4-7,21H,8H2,1-3H3,(H,19,20)(H2,18,22,23) INCHIAUX=IKIAJUVGDUYASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266442 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266442 SCANS=2517 63.9855 336.647247 106.065025 5574.339844 107.049156 1625.418701 107.062553 83.159706 121.088654 724.220398 138.036652 80.355011 149.083847 902.24115 149.093292 51.563534 166.045258 59.240372 170.029785 131.677032 191.064056 207.701096 193.041626 2467.381592 207.050644 50.79554 207.059341 707.5495 208.066406 15960.37793 210.009109 11.870363 210.062119 379.923462 282.081299 73.116653 297.108429 209.003632 298.117828 152.606384 378.093109 2984.176758 END IONS BEGIN IONS TITLE=CCMSLIB00016266443 PEPMASS=352.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Cdk1 Inhibitor IV, RO-3306 [CCS=198.458]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1N=C(NCc2cccs2)SC1=Cc1cc2cccnc2cc1 INCHI=InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22) INCHIAUX=XOLMRFUGOINFDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266443 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266443 SCANS=2518 97.01123 228.134644 115.052811 149.01384 129.055161 30.768902 141.057358 26.564648 142.065369 581.885925 153.055984 14.09455 154.06488 496.210815 155.072922 46.53363 159.025162 10.876273 185.030167 58.027031 186.037369 7519.512695 186.049561 53.266762 188.033127 193.883377 241.042099 32.844498 254.036606 103.205986 256.053772 27.428883 268.053894 17.530684 352.056458 168.232178 352.063446 46.30917 353.052032 40.041378 END IONS BEGIN IONS TITLE=CCMSLIB00016266444 PEPMASS=292.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162386 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1 INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3 INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266444 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266444 SCANS=2519 24.309273 49.593121 39.023743 95.53846 41.038315 70.490517 57.070068 365.054169 57.356419 30.313854 63.022701 136.387787 65.038513 2156.633789 65.045883 29.760328 74.095802 163.721268 77.037933 160.057693 80.352913 12.660485 89.038498 64.753639 90.886284 22.49674 91.043343 65.261108 91.053879 42052.242188 91.065208 395.571198 91.108559 19.58811 91.212616 33.364944 91.331154 16.054821 91.337158 12.506993 91.440323 21.708916 91.557953 11.221246 91.611465 14.223468 91.669823 11.281544 91.716446 13.320024 91.740807 11.878691 91.813454 18.011843 91.975433 12.119762 91.990524 15.566962 92.191307 12.04822 92.418991 10.27698 102.045105 96.461761 103.054253 1847.383423 103.06321 43.271729 115.05381 6305.22998 115.062248 92.424088 116.063416 75.070763 117.069458 2434.980713 117.079071 40.032993 128.060471 84.437851 140.059021 35.806419 141.069717 7749.738281 141.080032 166.674591 141.084656 45.463291 153.07106 53.165337 165.069427 164.627899 166.073761 45.537968 178.077972 1461.608521 189.068924 181.754623 190.075424 108.405357 191.08493 2443.455078 202.076813 330.759186 203.08493 1198.611938 204.09314 4580.964355 204.110931 43.493275 204.12825 27.938683 204.257721 15.998446 205.013657 13.820065 217.101166 332.61557 219.116745 7480.78418 219.1306 34.354034 219.136566 20.400307 END IONS BEGIN IONS TITLE=CCMSLIB00016266445 PEPMASS=310.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-538158 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O INCHI=InChI=1S/C15H16FNO5/c1-15(2)21-12(14(19)22-15)8-13(18)17(20-3)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3 INCHIAUX=JLUPGSPHOGFEOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266445 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266445 SCANS=2520 43.018303 98.539719 83.028877 972.088928 89.038826 200.640015 97.04467 81.570282 109.025932 94.738739 109.044647 30251.027344 109.057106 199.394974 121.044426 167.883179 136.056168 50.710045 146.040146 528.223511 149.037521 42.747826 153.069748 31.972921 177.033203 174.003952 196.077194 85.294281 224.071472 386.800323 END IONS BEGIN IONS TITLE=CCMSLIB00016266446 PEPMASS=306.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flm-5011 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCC(=NO)c1c(O)ccc(C)c1 INCHI=InChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-18(20-22)17-15-16(2)13-14-19(17)21/h13-15,21-22H,3-12H2,1-2H3 INCHIAUX=OOXQDZTUGOJLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266446 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266446 SCANS=2521 37.00666 65.487877 39.023438 277.779663 41.038986 587.709717 42.034927 59.005505 43.018414 65.774872 43.047508 74.807594 43.05471 431.056122 44.049522 122.261238 45.032982 17.004448 46.028099 51.166161 53.038452 104.548645 54.033726 1475.663086 54.038082 114.713142 55.017952 73.752182 55.054123 1040.573608 55.058697 79.467232 57.05722 84.889801 57.070175 496.936798 65.038368 152.92897 67.053886 236.488083 68.049545 64.767021 69.033951 112.248085 69.069641 196.984894 72.044937 93.441536 77.038239 2975.208984 79.053925 1414.274292 80.048958 172.70874 81.069717 828.308777 82.065201 75.274368 83.085632 131.237152 84.079796 55.200726 89.037949 363.218262 91.053963 3741.735596 91.062004 84.555321 93.069412 1016.026001 94.041473 267.822357 94.064133 212.085236 95.08461 206.088501 96.052666 29.338366 103.053452 225.657425 104.049011 92.077454 105.044319 52.671223 105.069618 1680.494263 106.064499 1292.518799 107.048584 1263.43103 107.084557 173.200775 109.064171 1796.072998 110.100922 79.704216 111.062607 56.65173 115.054115 3352.089111 116.049667 842.562988 117.06974 16027.886719 117.082954 109.860916 117.089432 44.510059 117.794655 16.930044 118.064056 475.887817 118.088753 70.86853 119.050087 22.709396 119.085945 531.803833 120.042923 50.862572 120.079964 901.612976 121.064644 4414.502441 122.05777 66.808273 127.053932 142.86171 128.061295 60.781853 129.070663 118.462624 130.041275 99.96611 130.064392 298.982941 130.077759 16.891914 131.04985 278.95575 131.084381 660.553711 132.056396 451.67804 133.052307 212.117996 134.059753 4877.977539 134.078491 14.355354 134.096207 1383.864258 134.103256 83.806091 134.702301 35.130867 135.044403 514.130737 135.080612 323.95816 135.117157 62.391357 135.700516 18.929766 136.075592 539.917236 136.083572 49.003174 143.083176 31.172894 144.054886 325.132538 144.082596 186.810287 145.064545 5623.166016 145.080688 53.928905 145.088287 113.840858 145.100464 134.051208 146.060272 802.146118 146.094269 126.913025 147.067703 4175.960449 147.079102 854.68811 148.066498 29.327997 148.996628 40.103378 149.0737 43.642975 149.083527 2651.092041 152.069962 261.300812 157.083069 53.913261 158.073914 168.904541 158.094757 54.44096 159.080673 964.0047 160.074921 168.206848 161.082993 296.022858 162.057266 15.810445 162.091553 38470.222656 162.102707 29.623569 162.108231 433.734741 162.231628 14.958035 162.45755 14.735366 162.907959 37.581776 163.086533 31.797445 164.093399 46.264534 164.109177 19.810856 174.088837 58.885372 174.104462 556.383484 176.107574 1537.543091 187.11235 175.603378 188.116409 47.815006 189.111053 54.897602 204.138062 931.919922 218.153625 896.634888 232.164673 24.451723 232.170059 552.458252 246.186768 414.143463 260.199829 485.581879 273.238373 39.400219 274.217133 2319.613037 288.231689 1762.848633 306.242462 3140.825439 END IONS BEGIN IONS TITLE=CCMSLIB00016266447 PEPMASS=424.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL31094 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1 INCHI=InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28) INCHIAUX=RYAFHDHSVVCELZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266447 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266447 SCANS=2522 37.007908 52.881371 39.02338 470.857544 41.039032 669.631531 42.03373 298.576935 43.018188 271.625824 55.053684 212.429474 56.049549 182.154709 67.043556 34.192329 67.054192 190.587692 68.049042 210.351822 70.028519 323.113678 79.054489 222.483582 80.049377 113.364105 81.069283 188.15094 82.064911 748.67041 83.047958 21.035133 84.081322 441.362122 85.02813 108.661797 85.051819 49.438778 86.023598 45.994598 91.053444 172.09642 94.027466 62.930241 96.044975 90.700172 96.080788 85.216484 97.027962 40.914413 98.095268 45.615959 106.065056 87.793892 107.048561 81.292679 108.081139 193.960892 110.060036 419.059662 112.039001 1058.416992 113.03891 53.400459 115.053795 104.033669 124.076157 203.346512 126.090935 82.647415 138.018311 57.946468 143.071274 24.226501 152.07103 154.436646 155.072174 43.028717 156.028519 95.083389 166.063339 109.757996 170.079651 106.027901 181.077728 35.035099 182.083359 1105.574463 183.090607 1165.195068 194.083954 169.188705 196.059677 29.672115 210.078888 3932.102783 211.086777 13696.087891 211.098557 152.247269 212.49707 25.057625 223.086227 159.251358 251.119507 190.200699 259.090332 40.994827 277.09729 304.491821 305.092896 31.533993 305.096771 15.366805 323.102356 345.377777 366.108337 127.699135 424.157867 141.128067 END IONS BEGIN IONS TITLE=CCMSLIB00016266448 PEPMASS=337.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ro 23-0364 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1c2CN=C(c3ccccc3Cl)c3ccccc3-n2cn1 INCHI=InChI=1S/C18H13ClN4O/c19-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23-10-22-17(18(20)24)15(23)9-21-16/h1-8,10H,9H2,(H2,20,24) INCHIAUX=BKRBQMJIWKNKJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266448 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266448 SCANS=2523 75.025314 60.579781 77.037918 391.961243 91.051338 115.26651 101.038826 176.677231 104.047737 289.317841 104.055359 103.097359 110.999481 131.319 116.049545 90.680107 117.056808 202.09111 128.049393 2208.714844 129.04361 460.067749 130.027618 93.658478 131.060165 76.48793 137.017517 48.671352 139.006409 74.438202 153.043808 339.949615 154.041168 51.432602 155.059647 1455.983154 156.045135 225.578262 180.05632 84.551132 182.046875 113.630966 182.056 45.088684 183.053665 476.627808 189.019653 62.30418 190.005066 311.671051 199.030441 76.302513 203.073792 224.936264 217.015762 130.970505 229.078094 129.995132 238.041336 94.221687 241.053085 115.486427 252.043198 33.731979 256.086914 303.057495 257.067505 111.034508 257.0737 118.794701 258.081085 163.071579 265.052246 448.1091 284.077026 75.419678 284.082855 153.913803 285.089081 2218.047363 291.056976 40.355499 292.063599 502.947266 293.048615 523.073303 293.06546 182.16391 320.058197 18736.935547 320.079773 135.535172 321.166748 12.867972 321.438599 13.80932 321.609955 27.753365 322.041077 72.486366 322.49585 13.181798 338.068329 1254.979492 338.087402 42.239765 340.064697 36.703835 END IONS BEGIN IONS TITLE=CCMSLIB00016266449 PEPMASS=362.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rilapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Cc3c(ccc(Cl)c3)C(=CC#N)c3ccccc23)CC1 INCHI=InChI=1S/C22H20ClN3/c1-25-10-12-26(13-11-25)22-15-16-14-17(23)6-7-18(16)20(8-9-24)19-4-2-3-5-21(19)22/h2-8,14-15H,10-13H2,1H3 INCHIAUX=UJCYUJOQBXHJFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266449 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266449 SCANS=2524 42.03426 566.334351 44.049625 147.823624 56.049828 569.452942 58.064995 1598.843506 58.071548 58.920025 67.042282 47.56572 68.049545 74.477196 70.064796 1107.056396 70.07283 30.631311 72.081139 164.782806 82.052902 59.80024 82.065323 165.921417 83.060394 89.598175 84.080338 277.77063 85.075844 353.979309 85.087997 69.309464 91.054283 64.427765 97.075798 424.960846 99.091217 1100.020264 101.108261 65.290947 111.090004 69.316597 174.010468 44.292252 201.089401 33.629135 202.079361 47.374744 215.072205 39.821579 216.092056 21.481958 225.046844 128.882523 227.071198 21.555759 228.076172 81.948975 228.085861 69.965187 229.088623 1575.028564 236.037186 82.726944 240.079758 115.646515 241.086288 142.070755 242.09494 42.167107 243.102524 89.482582 249.045868 62.863884 250.042709 478.806244 253.088715 110.902397 255.090439 187.604507 255.100693 77.029655 262.043243 33.377964 263.04892 62.919476 264.057404 5187.619141 264.94519 15.408477 265.048706 25.946421 265.08136 24.491411 265.753662 15.74907 266.065277 71.596725 267.103455 84.63829 268.100525 162.684143 270.117676 290.566742 276.055908 354.678223 277.04718 48.855148 278.065979 47.146168 280.065613 10.316097 289.060852 46.06377 290.05304 32.786079 303.067108 217.390579 305.062469 27.932812 305.083069 1774.095703 307.076294 122.941811 319.079224 43.332253 319.101074 103.527794 322.11557 42.914955 322.123077 70.627037 360.125854 143.856369 362.141754 2598.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016266450 PEPMASS=519.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-983970 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2 INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36) INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266450 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266450 SCANS=2525 55.054771 225.813782 67.054123 200.950195 69.069099 21.700214 73.04512 403.469513 77.020782 30.853188 77.037994 132.014328 79.054253 276.952484 84.082657 58.042397 93.06929 229.630646 97.044441 148.593048 99.062263 44.108212 103.033501 78.707336 105.069313 184.758835 107.029694 54.153606 109.044289 69.430977 113.07476 39.593121 115.054337 37.184364 117.050636 209.513077 117.068855 116.667442 119.086349 14.448331 121.064743 159.466217 123.060959 71.834129 137.02037 473.764923 137.05777 446.90387 139.037628 75.9786 147.059235 71.912079 149.05719 74.176376 150.034943 429.400177 163.072998 342.43927 165.070374 231.146179 167.065613 127.274498 168.062729 34.177891 175.027664 58.226059 177.088501 1068.307007 178.065033 68.190094 179.105499 125.077919 185.079163 120.06459 187.075134 65.717499 189.086838 391.300201 204.097992 68.867386 205.084106 427.962189 222.109589 113.184868 225.0616 96.283646 225.082031 12262.458984 225.098816 80.502563 225.842712 15.599237 226.06572 57.280083 233.076355 343.364716 250.10495 545.009888 252.094009 1176.445923 253.076828 29424.066406 253.966293 16.995314 254.225693 11.179832 254.579269 17.21504 255.090393 70.741333 270.102417 354.391785 296.087097 38.154804 502.174805 674.526794 502.182159 15.808793 END IONS BEGIN IONS TITLE=CCMSLIB00016266451 PEPMASS=541.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-983970 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2 INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36) INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266451 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266451 SCANS=2526 248.049377 88.301796 272.088013 27.246485 275.058136 105.105408 292.082245 39.46801 316.124207 56.155422 498.17627 112.964378 498.19455 29.34531 523.163269 20.229158 523.171082 83.582817 523.178833 47.230228 541.169983 19.114853 541.18158 516.757812 541.18988 117.480316 541.207825 27.135141 543.194092 15.959041 END IONS BEGIN IONS TITLE=CCMSLIB00016266452 PEPMASS=372.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tamoxifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3 INCHIAUX=NKANXQFJJICGDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266452 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266452 SCANS=2527 33.201572 78.374168 41.038597 434.41748 42.034042 6765.599121 42.039806 88.645264 44.049683 25565.679688 45.057255 5507.618652 45.063393 72.573074 55.017673 184.402863 56.049515 5209.320312 56.056118 85.695335 57.05727 8348.146484 58.077774 97.214516 70.064919 21352.228516 70.074745 229.299698 72.035149 65.149658 72.052666 44.097668 72.064583 167.875763 72.081039 162544.734375 72.090744 7900.78418 72.327011 657.493408 72.374481 20.382545 72.611366 61.912449 72.622749 12.336365 72.634918 60.495186 72.71077 43.49258 72.800873 29.761139 73.077644 678.169434 73.09977 38.331181 73.566048 24.805946 77.037926 546.847961 79.053001 246.614929 80.056419 63.742836 91.054131 7565.743652 93.071213 91.547997 105.070114 2345.773682 107.049576 664.392151 108.05249 116.271408 115.054405 1184.477417 119.085403 149.698914 127.054977 314.454376 128.061722 3112.406006 128.078613 114.674774 129.069595 7728.707031 131.049805 104.448677 141.069519 289.536102 145.064072 83.292694 155.059067 262.553162 165.070374 966.850525 167.085785 448.006165 168.085312 133.847473 178.078705 1611.716431 183.082413 402.800354 192.094925 701.901123 193.101425 780.322876 194.074707 100.941696 195.078415 148.990417 195.083939 164.15567 203.085098 130.834183 204.088287 123.08036 206.106888 346.117157 207.078949 599.031067 207.117706 360.782562 209.095886 1147.002563 215.084473 356.207764 221.098648 898.566895 231.114838 138.842606 243.11499 183.294998 244.1194 85.439651 253.100906 218.494644 254.109848 360.917847 255.114578 492.110596 257.096466 20.493727 270.096832 89.549957 271.110168 317.239746 285.12619 754.499695 286.129456 135.945557 298.134583 744.999878 299.143768 266.611633 300.151031 415.360504 327.174683 382.321411 372.232635 3699.677979 END IONS BEGIN IONS TITLE=CCMSLIB00016266453 PEPMASS=309.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="6,6'-Dithiodinicotinic acid [CCS=170.52]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cnc(SSc2ncc(C(=O)O)cc2)cc1 INCHI=InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18) INCHIAUX=GSASOFRDSIKDSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266453 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266453 SCANS=2528 31.599829 10.547932 55.6544 10.452068 58.968124 82.081734 68.051651 69.891022 94.031029 275.252319 110.007179 165.710373 111.032524 1829.527344 124.447395 18.123106 154.987 62.601402 155.004562 1608.811157 308.999054 407.269379 END IONS BEGIN IONS TITLE=CCMSLIB00016266454 PEPMASS=335.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chlorsulfaquinoxaline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1 INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19) INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266454 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266454 SCANS=2529 43.030376 38.195961 65.044403 3581.049561 66.013023 12.202611 77.04451 59.79435 80.05336 944.65564 91.056305 46.989651 92.052185 9989.899414 92.063339 36.518803 94.067833 201.976776 108.045845 6917.705078 108.055115 35.665485 110.063255 62.652931 117.047768 128.999023 123.996071 193.698181 141.023178 56.545616 144.054977 100.020515 151.007584 84.587952 152.013123 965.934021 154.00914 107.488266 156.011292 2133.644775 157.590042 21.249619 163.007263 64.944878 178.018555 249.968826 179.024582 362.115662 180.026947 239.768112 180.033035 581.188599 241.979782 606.742981 254.047531 89.139641 269.057312 127.251457 271.075226 122.007767 335.035126 187.194153 END IONS BEGIN IONS TITLE=CCMSLIB00016266455 PEPMASS=367.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RIDOGREL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1 INCHI=InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25) INCHIAUX=GLLPUTYLZIKEGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266455 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266455 SCANS=2530 41.249916 47.976509 50.024189 894.260193 51.031567 3868.287598 52.0392 1016.722961 55.061836 756.925476 59.056377 277.612183 66.038902 44.859932 78.037727 17909.115234 78.045609 139.672165 79.000931 86.624474 79.011261 35.300095 79.035614 388.902618 79.045303 40062.242188 79.055283 398.204224 79.06044 29.245281 79.139717 27.038771 79.307465 12.419574 79.599991 26.540932 79.663559 28.007788 79.719627 14.490381 79.734123 31.55291 79.996544 10.786551 80.479988 31.54278 83.052002 208.98912 93.046593 135.150528 96.046173 257.598267 105.046021 1149.004028 121.040245 401.602997 145.025833 2310.831299 152.030197 247.916962 153.056229 76.715019 167.072754 180.601685 172.036636 163.932663 181.076355 178.763062 199.065887 78.316727 203.043259 51.531563 222.055191 159.262665 224.06691 58.886894 227.061783 72.056267 229.057312 204.968826 234.049545 68.953377 247.059204 70.05349 247.068054 369.857941 249.063004 20931.798828 249.081635 91.121552 250.079468 110.803085 250.090057 67.613625 250.111618 33.654964 250.388214 14.642954 265.058807 143.442764 266.065857 229.881592 267.075226 2718.341553 367.125519 964.35791 END IONS BEGIN IONS TITLE=CCMSLIB00016266456 PEPMASS=459.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avitriptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1 INCHI=InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3 INCHIAUX=WRZVGHXUPBWIOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266456 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266456 SCANS=2531 44.060123 120.674751 55.061466 85.893822 56.056881 472.749573 58.072716 213.347992 68.054916 334.725677 69.050156 152.552887 70.069962 468.546417 81.048264 162.240448 82.068245 1814.269409 82.076782 121.526268 83.063469 128.196442 84.084351 506.640839 96.082138 69.401917 97.077835 419.862 109.041481 324.027924 110.084633 283.674164 117.071152 57.051453 120.056656 147.047638 124.052185 285.441956 124.063049 71.856682 126.066734 912.42688 126.085831 63.814781 131.071854 138.038635 132.081314 447.338562 135.044113 231.128281 135.077682 91.859009 136.051056 638.874512 137.058609 3335.116699 137.073624 42.888084 138.066055 411.318848 142.064484 117.340111 143.072144 635.43689 144.080841 4936.891602 146.09671 83.439056 148.049194 64.930336 150.065994 2121.766113 150.081131 52.417908 152.082001 15485.757812 152.096939 199.500122 155.100784 21.892385 156.079636 167.742401 158.095825 666.09314 162.063507 247.834518 163.063126 102.397194 163.073563 635.602295 169.086319 68.788765 170.096451 1305.029663 172.111923 839.908081 176.080276 102.486115 178.096741 2864.510986 181.109146 416.449799 182.094147 120.421867 184.111755 277.987732 186.129471 193.414093 190.093307 100.6754 192.100861 2423.919189 193.112427 324.071136 195.131424 118.793625 196.110611 187.967819 205.106339 44.978462 207.12384 12154.805664 207.134216 173.368652 210.484909 14.412819 213.138321 1269.792969 221.138916 646.918152 226.143417 92.054955 233.139938 256.953033 239.153717 555.809631 255.17215 164.121216 308.141724 209.820129 364.213135 5062.907715 459.21817 2195.81665 END IONS BEGIN IONS TITLE=CCMSLIB00016266457 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=liothyronine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) INCHIAUX=AUYYCJSJGJYCDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266457 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266457 SCANS=2532 92.025253 126.213509 94.041344 96.9991 117.056511 283.864258 184.050888 112.624184 198.069687 270.837708 210.070419 48.029438 219.937317 34.740597 224.065048 75.732422 225.078476 147.404312 254.059601 224.464554 286.918152 140.068527 324.968628 37.735516 324.979279 38.513222 338.950348 10.610893 352.965088 79.965134 380.959198 34.498257 437.865265 44.861469 450.868866 254.610138 465.843292 74.200874 465.858002 168.51413 478.886566 1128.037964 507.868134 999.86853 592.757507 437.922699 605.792358 4928.89209 634.762817 62.23053 652.802307 95.81424 END IONS BEGIN IONS TITLE=CCMSLIB00016266458 PEPMASS=376.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB 452533 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCNC(=O)Nc1ccccc1Br)c1cccc(C)c1 INCHI=InChI=1S/C18H22BrN3O/c1-3-22(15-8-6-7-14(2)13-15)12-11-20-18(23)21-17-10-5-4-9-16(17)19/h4-10,13H,3,11-12H2,1-2H3,(H2,20,21,23) INCHIAUX=IFJYEGJUQIBBQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266458 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266458 SCANS=2533 44.049809 4054.818604 44.056526 33.899963 65.038834 75.458382 70.031868 77.66864 91.041595 612.730042 91.054077 119.708984 93.057411 70.222549 107.074402 86.709534 108.081841 303.043274 118.064728 162.362198 119.036118 982.584534 120.080994 407.711884 131.072327 138.116623 132.079849 666.181702 134.096664 796.398865 136.111588 298.214294 147.105194 298.474396 160.112579 129.241959 161.070511 254.662781 162.127808 2634.050293 162.143967 73.178871 169.960083 1678.176636 171.958221 515.917847 177.100189 96.851761 179.154861 306.66156 197.955612 382.340332 199.950851 130.883331 205.133392 548.06366 240.997009 15712.282227 241.014679 91.543915 242.339737 10.766529 242.515808 28.094669 242.995178 5910.020508 243.016418 13.4092 243.02533 28.51656 376.102631 50.266781 END IONS BEGIN IONS TITLE=CCMSLIB00016266459 PEPMASS=417.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tonapofylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O INCHI=InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28) INCHIAUX=ZWTVVWUOTJRXKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266459 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266459 SCANS=2534 39.023319 71.108719 58.065529 469.724609 77.038445 66.874146 79.055252 357.519775 80.049011 222.449478 81.070183 381.54187 83.048637 64.382538 93.069725 484.740387 95.083969 89.328262 97.064133 22.511625 97.077301 361.158295 105.070198 116.112091 107.059319 382.779388 107.085266 269.915802 119.086708 218.853455 121.101196 2050.215332 125.070747 151.904266 133.101944 63.460308 135.056503 57.486576 135.116135 123.042389 145.101578 346.729797 152.083191 53.123714 162.068466 42.268459 163.106339 22.171082 163.111526 157.320175 181.120926 393.850769 181.13382 89.949837 208.134338 59.396992 290.150269 2108.598389 304.199493 150.177261 308.158813 56.400478 314.18277 95.504532 315.168243 78.992226 316.127075 506.599487 316.132843 60.239029 316.142914 81.144562 316.169891 33.154652 332.197266 3383.551025 332.221375 24.82205 333.156128 2526.454346 333.174988 121.520004 333.185913 82.455818 334.152618 167.532959 375.202332 8286.539062 375.21933 136.730606 376.804962 11.627276 417.20752 85.845924 417.232819 62.031471 417.249908 21630.361328 417.271851 183.414444 417.28479 19.235966 417.940887 30.316227 419.279785 50.20573 END IONS BEGIN IONS TITLE=CCMSLIB00016266460 PEPMASS=518.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BENZIODARONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 INCHIAUX=CZCHIEJNWPNBDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266460 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266460 SCANS=2535 35.611492 11.0 43.017632 130.0 49.870705 11.0 80.946663 102.0 110.340935 11.0 115.053833 290.0 117.068993 237.0 117.855789 147.0 119.013214 251.0 124.506378 80.0 145.06485 125.0 173.059937 2851.85376 173.080154 60.0 173.093353 75.0 174.731689 29.0 200.859909 87.0 202.868225 78.0 217.923599 250.0 219.003784 23.0 228.603729 11.0 265.086914 71.0 344.82254 150.0 358.950714 73.0 363.994171 75.0 372.821594 4313.339355 372.850006 68.223076 372.875275 17.0 372.899536 48.0 374.986053 56.0 376.968597 21.0 390.983459 126.0 489.950928 11.0 518.893677 812.916016 520.41925 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266461 PEPMASS=296.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dosulepin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC=C1c2ccccc2CSc2ccccc12 INCHI=InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 INCHIAUX=PHTUQLWOUWZIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266461 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266461 SCANS=2536 42.03339 37.644943 44.049164 88.548813 44.979424 1103.428101 44.987411 91.399529 46.066643 78.152786 58.065414 2350.597168 58.069649 150.426132 58.995148 233.082825 65.038857 190.795135 70.064796 149.889755 77.038246 290.994934 79.054459 171.166504 84.080795 211.03714 91.043663 54.063763 91.054161 5731.945801 91.063103 17.826818 97.010719 90.093521 102.04612 96.058609 103.05526 247.374435 105.06945 60.084908 115.053993 3570.491943 115.065598 112.176559 117.069901 4852.088379 117.07917 55.033371 121.010345 122.317169 123.026047 2639.025391 123.036064 27.272947 127.053146 163.802155 128.062561 577.00238 129.069687 788.078735 134.020752 86.651665 135.026276 397.808929 135.030746 45.668468 140.061508 122.352776 141.069534 1287.803711 145.065002 31.557076 146.995804 25.100204 147.026077 2326.727539 159.027924 124.043983 165.06955 1563.984863 165.08049 18.491785 173.042023 773.557312 178.077026 1865.879761 178.086441 17.880642 179.084961 915.357849 190.076294 159.03421 191.085159 1543.764526 197.042969 100.694031 201.065277 46.017288 202.077621 1339.267212 202.094727 37.406693 203.085205 3181.679932 203.10585 66.852509 204.095245 135.70488 208.034622 207.264603 209.041824 1596.809204 210.06131 10.932188 211.036118 19.442463 211.527466 17.882483 215.08577 130.274811 216.083954 22.23827 217.100922 3137.262695 217.121826 66.818306 218.10881 8251.561523 218.117462 46.599854 219.136536 37.204998 221.041473 2055.277344 221.051483 71.991341 222.087509 81.085709 223.043655 21.060432 223.057251 7339.259277 223.067398 21.912743 223.313766 15.691257 225.050095 45.030605 225.073273 3625.358154 234.047897 294.507507 235.057571 776.380676 236.065231 1738.045532 236.0746 97.691711 249.071823 217.945602 251.083008 29.5952 251.089386 1926.009399 251.100815 56.790447 252.08252 95.72216 296.146484 1420.223267 297.143494 51.898991 END IONS BEGIN IONS TITLE=CCMSLIB00016266462 PEPMASS=532.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MIRODENAFIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266462 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266462 SCANS=2538 30.041027 11.0 70.067093 154.0 99.092972 88.0 256.245117 11.0 296.141083 204.0 418.176361 73.0 532.259338 11.0 533.267151 91.0 533.292542 40.0 575.852234 11.0 579.612183 11.0 1031.715454 11.0 1287.690674 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266463 PEPMASS=554.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MIRODENAFIL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1 INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266463 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266463 SCANS=2539 554.21991 80.869255 554.241699 1288.075562 556.235535 100.19445 END IONS BEGIN IONS TITLE=CCMSLIB00016266465 PEPMASS=389.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL489260 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1 INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25) INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266465 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266465 SCANS=2541 39.02309 208.437012 41.03854 209.076477 53.039272 51.051208 55.054367 411.225616 57.033848 133.685776 65.038132 147.780624 67.054192 7745.662598 67.062164 73.66819 69.033676 257.469788 69.070015 1368.760376 77.039612 124.226028 79.054192 1094.603149 81.055725 31.512297 81.069725 3051.568848 81.076721 75.731735 93.07135 72.969994 94.077629 33.91396 107.084602 277.460083 109.101303 14689.708008 109.110115 147.774857 109.840904 15.817078 111.116524 177.985382 115.05394 53.464748 116.063255 248.984528 119.086235 267.473785 121.1007 62.410278 130.063354 89.712585 137.096146 2044.550537 147.023849 26.262447 149.029114 122.460739 149.042465 428.631683 154.122162 104.083427 155.106766 1053.022339 162.036957 6718.978516 162.046478 112.050385 163.044144 863.873413 163.05542 99.739677 164.034393 98.776802 166.122437 99.186096 176.054123 388.01297 188.05275 704.19104 190.068726 2958.850342 192.060349 30.930901 194.153702 27.532301 207.094818 9969.040039 207.111923 69.512749 207.478928 15.975261 209.093094 116.198318 215.064499 119.503479 233.073669 1483.921997 287.159882 44.644428 343.152863 77.776443 343.170532 165.504517 343.183899 14379.027344 343.206238 83.352707 344.171356 119.039177 371.177887 2064.040771 371.203033 39.316788 END IONS BEGIN IONS TITLE=CCMSLIB00016266467 PEPMASS=412.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sch 42495 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23) INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266467 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266467 SCANS=2543 43.018166 804.854797 44.979198 69.343803 56.049683 5528.862793 56.05492 191.370972 56.523285 26.852375 61.011078 3358.180664 63.007427 66.057884 74.023346 159.08284 84.043488 97.739563 85.028709 166.350891 87.025475 746.335999 91.05455 3548.407959 91.067474 95.233627 92.067749 99.252777 98.059113 78.613174 102.054749 292.202301 104.052887 6003.084473 105.069817 1256.886841 106.049484 132.72226 110.059998 402.547424 115.054199 332.962799 116.061783 1039.385132 119.086189 136.457367 128.063339 161.881409 129.070068 1216.678467 130.085785 311.75 131.085648 15509.62793 131.097305 103.771591 142.078964 121.105362 147.079514 303.842041 156.069489 60.407848 159.069809 121.94268 159.080765 22452.173828 159.09256 336.978271 161.062897 1469.620239 175.057602 179.709229 178.089859 2345.879395 184.099106 94.078735 193.068008 6420.467285 193.083954 37.864285 203.08931 189.668427 219.086472 105.738625 248.109818 767.594849 260.127533 84.58004 288.159088 498.494873 294.117218 210.643692 322.147491 920.5495 364.157288 84.982857 END IONS BEGIN IONS TITLE=CCMSLIB00016266468 PEPMASS=357.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clocoumarol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3 INCHIAUX=XEBSDNCEYSPGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266468 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266468 SCANS=2544 55.018135 195.835129 55.057392 119.634087 77.03862 4724.036621 79.054413 6504.71875 91.054535 516.555542 93.03392 585.764709 95.049713 597.482544 103.054314 1076.307617 105.045273 161.938416 107.049072 16488.232422 108.062866 117.946884 117.070099 170.298798 119.048668 162.337891 121.027985 4892.915527 121.037216 131.178894 163.040161 53.91626 175.039017 35838.546875 175.051117 79.493645 177.357361 26.117302 189.055649 193.384171 217.085419 2807.802979 357.262482 158.782013 END IONS BEGIN IONS TITLE=CCMSLIB00016266469 PEPMASS=443.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=452105-23-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NCC(O)CN2CCOCC2)c(C)c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]1 INCHI=InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30) INCHIAUX=CTNPALGJUAXMMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266469 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266469 SCANS=2545 100.074974 343.410217 114.093124 81.017654 126.091675 365.869263 135.047363 76.908539 187.107544 301.061432 189.045456 206.875061 200.087418 169.016388 202.062546 97.111427 210.071487 231.022064 214.065125 177.944626 227.095428 162.997482 237.082535 71.28727 238.066711 424.050201 238.087982 42.026714 255.090973 721.198547 283.071686 25.094549 283.087891 34075.761719 283.108032 252.282333 283.116486 41.705444 284.327393 12.997324 284.42511 26.204426 285.726501 20.59029 356.140106 381.724884 END IONS BEGIN IONS TITLE=CCMSLIB00016266470 PEPMASS=459.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL296279 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc2)n1 INCHI=InChI=1S/C25H22N4O5/c1-26-25-28-19-13-21(34-3)20(33-2)12-18(19)22(29-25)16-5-4-6-17(11-16)27-23(30)14-7-9-15(10-8-14)24(31)32/h4-13H,1-3H3,(H,27,30)(H,31,32)(H,26,28,29) INCHIAUX=FGEWQYWOSHWDJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266470 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266470 SCANS=2546 105.033775 215.418793 149.023453 885.139648 149.074997 120.446693 193.09874 189.416519 277.110992 69.269859 280.106689 89.265694 295.117798 102.566711 414.129333 37.811008 415.141266 144.679749 425.124725 41.715813 426.134186 94.419327 441.150452 159.575211 441.155945 110.667717 443.133667 524.961426 444.142242 36.502018 459.166473 4715.179199 459.19635 98.712479 460.175781 42.67588 END IONS BEGIN IONS TITLE=CCMSLIB00016266471 PEPMASS=390.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ilginatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1 INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28) INCHIAUX=UQTPDWDAYHAZNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266471 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266471 SCANS=2547 21.005894 45.406799 52.018719 243.609848 69.04554 546.417908 77.038979 2097.353027 79.029709 2008.790283 83.061256 190.40062 91.029961 34.873619 95.029434 48.137089 95.050522 97.423546 96.056206 1234.269043 97.039032 131.725525 97.045906 243.95636 101.040649 71.914001 102.048195 270.066711 103.038307 10.676625 103.046829 50.903019 103.054367 18044.076172 103.067032 76.167961 103.435234 15.765763 104.066284 56.30109 104.789551 14.752853 105.045204 368.850769 107.0597 110.539543 107.916466 10.051517 108.056877 80.899437 118.063988 97.045815 119.060905 639.170349 120.055916 55.389252 121.043549 154.675308 121.05172 121.178825 122.054504 60.971313 123.021263 14.113344 123.036682 57.577389 123.060669 29491.306641 123.06855 46.897919 123.073051 178.756805 123.081665 30.090357 123.381485 11.183828 124.535385 14.177095 127.943565 15.022428 132.054749 194.076797 144.055237 66.847168 146.071304 376.847473 148.087555 46.074276 156.055374 113.792747 158.059143 383.569305 158.072845 78.643127 170.073883 21.703831 172.077408 47.450268 173.081482 1925.971313 173.10022 25.77486 183.063461 68.017075 189.101318 127.116966 197.079788 36.155918 200.087418 30.733801 200.093826 162.70047 213.105484 97.146538 214.104813 48.725784 224.094055 204.033951 239.104446 61.557941 241.113358 32.890167 241.119781 201.261673 251.104095 1247.710205 252.099579 98.163719 266.113831 411.498413 267.114471 61.120815 267.129974 83.121101 268.130463 16287.8125 268.144897 54.565506 268.399475 23.228836 269.16629 13.055809 269.221954 22.117714 294.146759 220.320007 370.177246 528.690613 390.179535 279.738342 END IONS BEGIN IONS TITLE=CCMSLIB00016266472 PEPMASS=381.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIBB 515 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1 INCHI=InChI=1S/C22H21ClN2O2/c23-20-7-5-19(6-8-20)22(26)25-12-9-17(10-13-25)15-16-1-3-18(4-2-16)21-24-11-14-27-21/h1-8,15H,9-14H2 INCHIAUX=JQNWPWUJMRAASQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266472 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266472 SCANS=2548 77.038956 89.52655 105.033615 40.506161 110.999863 389.989838 115.05452 153.525513 128.061523 161.58284 129.009857 44.443764 138.994904 2416.43335 139.004562 166.149445 140.992554 224.362625 141.073578 66.229179 143.08548 87.905914 154.064819 48.798313 154.079498 39.982883 155.085159 291.194275 157.063919 73.300598 160.075958 139.053741 182.09816 54.591434 183.07901 521.880493 184.0858 42.130367 212.109268 72.195587 214.12326 228.169968 226.122253 361.61908 338.096893 76.577759 381.136353 926.200806 END IONS BEGIN IONS TITLE=CCMSLIB00016266473 PEPMASS=454.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15209177 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(-c2c3cccnc3c(N)cc2)c(NS(=O)(=O)c2cc(F)c(C(C)(C)C)cc2)c1 INCHI=InChI=1S/C23H24FN5O2S/c1-14-12-21(28-32(30,31)15-7-8-17(18(24)13-15)23(2,3)4)29(27-14)20-10-9-19(25)22-16(20)6-5-11-26-22/h5-13,28H,25H2,1-4H3 INCHIAUX=CHEQBQQLOQJKJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266473 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266473 SCANS=2549 57.070694 852.70874 109.045532 1795.211914 131.059891 1550.11145 157.063324 1028.698975 159.082535 102.48555 170.070435 304.957947 185.080093 120.493805 197.082077 3112.022949 197.09462 829.342712 198.090286 16971.474609 198.10434 410.351196 211.097382 937.466431 215.051208 377.628479 222.090317 1978.072021 224.094101 1571.730469 238.108459 15028.725586 239.116394 38907.082031 239.135361 315.192474 239.549988 20.037151 239.670319 36.21801 239.895905 43.259289 240.329712 31.724201 454.170593 1379.247925 END IONS BEGIN IONS TITLE=CCMSLIB00016266474 PEPMASS=376.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-8776 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1 INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3 INCHIAUX=GMIZZEXBPRLVIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266474 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266474 SCANS=2550 42.03442 94.612961 54.035145 382.691132 70.065598 3652.775146 82.053429 184.26918 84.081635 2086.74292 93.045074 214.841019 94.066811 118.453979 105.04435 268.698792 106.065414 90.260101 108.056374 450.204407 117.033127 78.369591 120.054909 859.497986 121.076752 152.462341 133.062454 197.975616 133.077271 252.622757 147.067123 338.48053 160.074371 152.899597 162.084991 169.681335 163.08461 581.625366 170.070801 107.13459 173.081314 483.366028 183.076523 85.82357 184.074051 687.885742 198.076965 845.3255 198.092728 376.758057 213.111572 89.546021 214.109344 75.04184 226.105316 122.17643 228.111816 7340.652832 240.111969 25014.441406 240.131439 163.412857 241.066803 31.159695 254.127258 3674.459229 265.118622 252.640213 267.134918 5498.742188 277.997742 66.923981 296.162537 1867.534546 297.170166 4351.406738 307.029999 1947.419556 309.0289 583.531189 319.027679 1402.432007 321.031525 362.666748 333.044525 431.809692 335.047119 67.008369 347.061005 16040.117188 349.059509 5895.100098 376.086884 6088.658691 378.084869 1748.820557 END IONS BEGIN IONS TITLE=CCMSLIB00016266475 PEPMASS=349.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACRIVASTINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1 INCHI=InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26) INCHIAUX=PWACSDKDOHSSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266475 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266475 SCANS=2551 51.023525 74.94725 79.055511 137.886154 91.055031 406.227386 104.050262 313.409698 105.070305 623.602539 115.054749 350.021271 116.048912 198.466187 117.050415 71.37487 117.058052 383.049927 117.070312 187.979202 119.072334 71.187065 128.06221 263.14267 140.049728 228.089172 142.065079 2192.104004 154.065521 73.235664 165.070679 125.031761 179.086929 100.358276 191.072891 380.616669 202.076645 58.072155 204.080612 945.898987 206.088776 38.835941 206.096237 297.772217 216.07933 374.175751 217.088043 2718.574463 219.104691 487.914825 227.070602 95.062508 228.081543 1736.53833 231.10524 593.810364 232.112091 5683.179199 232.127075 70.93705 234.126709 1226.174927 236.10817 147.281876 242.095306 1248.444458 243.104324 2284.956543 244.074799 251.117661 245.083069 1703.064209 245.09491 61.387573 250.121063 86.570831 252.098282 48.372566 259.096649 237.18988 260.107178 12754.018555 260.118927 42.769135 260.128235 67.199364 260.135834 51.847595 261.098907 87.434189 262.087219 79.197968 263.095154 814.666321 277.105042 147.076614 278.117706 21553.160156 278.137482 171.797516 279.431915 25.080757 END IONS BEGIN IONS TITLE=CCMSLIB00016266476 PEPMASS=432.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GKY4FLZ8DM [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1 INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26) INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266476 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266476 SCANS=2552 226.086884 43.655396 228.031387 188.367554 229.040192 320.849609 432.134521 26.816135 END IONS BEGIN IONS TITLE=CCMSLIB00016266477 PEPMASS=410.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GKY4FLZ8DM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1 INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26) INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266477 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266477 SCANS=2553 44.980556 222.420578 55.017921 139.360352 71.990974 2884.526611 77.038528 216.940369 89.006271 141.850433 89.037636 74.856812 91.053284 212.879944 100.009529 75.085571 103.054802 550.384766 104.048912 154.333694 117.057213 732.638794 118.065231 1081.977417 118.071487 81.154449 121.009796 265.278503 128.049088 38.218361 129.987442 36.765892 130.065567 22539.994141 130.076767 206.036591 130.773743 10.177304 130.983688 22.755596 131.086945 116.405136 132.083939 15.489642 134.060547 90.975243 135.025284 179.461227 146.059021 65.941566 148.022339 557.100281 148.076599 137.036072 156.067612 289.027161 157.076401 1080.357544 159.09111 822.975525 159.125824 30.20743 162.037445 1019.880188 162.088287 37.754349 174.025391 479.520813 185.104797 114.224892 189.047943 22398.007812 189.060089 125.871582 189.177658 11.306385 191.043106 666.742432 191.061844 132.935211 204.100479 95.008965 204.105576 109.627838 206.051483 217.045502 207.058594 27821.111328 207.074265 153.707993 207.972656 15.631515 208.172943 24.970009 209.055283 783.909241 217.07962 191.897232 219.057831 82.515457 END IONS BEGIN IONS TITLE=CCMSLIB00016266478 PEPMASS=475.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31) INCHIAUX=IMBXEJJVJRTNOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266478 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266478 SCANS=2554 45.034405 32.781929 55.018719 217.915283 55.053246 18.49634 67.055092 61.06815 69.033356 83.894989 69.071205 70.299492 73.028885 581.627258 77.039871 50.571362 79.056061 33.266655 81.07122 65.328247 91.055084 258.398376 93.069206 169.176468 95.086578 54.636047 97.065231 90.877037 99.044037 43.526783 101.023842 961.29071 105.070915 204.27916 105.080154 34.264221 107.085808 249.039688 117.069511 98.87207 121.06559 528.669067 125.060188 26.929264 129.069077 25.030081 131.084305 90.982994 133.063446 51.352825 133.10376 46.785378 135.080627 1542.186035 144.092407 25.487316 147.082016 256.111267 149.096954 179.817429 152.059494 43.751869 157.101608 62.953495 158.072388 69.045128 159.079208 138.625153 159.093842 20.780783 161.096024 836.654846 166.096619 53.851013 169.100998 31.655966 171.081177 77.038528 173.09465 102.994385 175.074142 35.509125 175.112808 41.963203 177.09201 71.956261 185.096985 436.58139 187.110992 225.781693 189.090805 44.339233 196.082062 39.128342 197.096329 46.283112 199.112671 48.58102 201.127014 60.266388 209.094696 40.994438 211.111725 273.080933 213.091415 23.886805 213.126984 58.484619 213.132385 76.267479 222.105179 49.815784 223.110489 98.08075 225.130875 46.655804 227.142624 54.760273 236.152924 27.908468 237.126205 182.869629 239.140015 43.025116 249.126648 34.317371 249.138214 34.536549 251.14566 167.551102 253.159988 727.349243 261.123535 50.72163 261.131317 41.490726 265.158905 77.1735 277.157318 29.960077 279.13916 208.170883 279.175262 72.7164 288.153534 55.518646 303.170715 55.594757 303.17746 53.354103 311.157715 29.613031 321.185059 145.222076 322.192139 30.311449 END IONS BEGIN IONS TITLE=CCMSLIB00016266480 PEPMASS=457.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=METHYLPREDNISOLONE HEMISUCCINATE [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31) INCHIAUX=IMBXEJJVJRTNOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266480 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266480 SCANS=2556 48.824593 11.0 64.007736 11.0 104.705963 11.0 128.962997 11.0 233.645767 11.0 249.362213 11.0 322.365356 11.0 563.675476 11.0 565.840332 11.0 691.790894 11.0 698.466187 11.0 703.306274 11.0 775.756958 11.0 784.671387 11.0 843.546387 12.0 911.327942 11.0 930.181274 11.0 1006.38855 11.0 1013.076233 11.0 1047.029541 11.0 1049.612915 11.0 1056.197388 11.0 1142.012939 11.0 1270.95459 11.0 1274.338745 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266481 PEPMASS=513.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Almorexant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35) INCHIAUX=DKMACHNQISHMDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266481 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266481 SCANS=2557 106.065536 3142.836914 118.066742 166.961807 120.081108 6919.814453 145.067581 117.117714 148.077133 559.483154 166.095871 92.987267 176.081604 166.197235 177.090378 801.703857 177.102036 1431.365967 189.091949 594.535278 190.098648 2008.790894 192.102524 483.85611 200.068771 201.352036 253.12381 60.361622 349.139679 811.652161 365.160095 2001.084595 365.186737 70.075279 414.198334 26.702026 454.197723 1181.779907 513.237366 214.73912 END IONS BEGIN IONS TITLE=CCMSLIB00016266482 PEPMASS=603.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lapaquistat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3c2cc(Cl)cc3)c1OC INCHI=InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38) INCHIAUX=HDGUKVZPMPJBFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266482 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266482 SCANS=2558 43.019547 174.278061 55.01936 201.049118 55.05513 363.8591 67.055092 129.427963 69.070877 380.358948 71.013405 341.11084 77.038689 155.738022 79.054634 235.003128 81.070549 931.327271 82.065765 2133.037842 83.048576 222.627396 85.065147 1029.520142 91.054214 238.414642 93.070007 70.911804 95.050163 136.248642 96.082268 163.370178 97.064507 89.27166 108.082207 99.425682 109.065491 776.067627 110.024635 174.017197 110.060745 74.347847 113.061684 111.258827 117.057381 613.243835 121.065147 412.389496 123.080505 212.782501 124.076279 465.530884 125.060104 120.376305 126.092148 3243.229248 127.076988 722.668396 128.070633 879.772034 134.061752 90.848412 135.044434 85.936264 136.052216 6662.899414 136.062927 108.083626 138.9953 69.834427 139.075745 127.529221 140.027115 275.959167 142.086426 443.423248 144.10228 1258.16333 150.066223 104.297318 151.075348 6834.675781 151.088196 138.661209 152.026733 1311.583984 152.071152 2368.733398 153.052963 131.561935 154.023209 290.550842 164.025604 93.842468 165.055603 95.778229 165.090958 204.502197 166.005142 206.847107 167.070969 80.373177 168.021469 82.459015 170.080963 6299.159668 171.106262 73.93763 172.096527 98.02536 179.108093 111.094269 180.021057 170.260178 184.092621 83.19912 192.019714 125.511703 194.072739 129.163284 196.09761 728.113098 203.10762 133.186325 204.119812 72.43943 206.073227 938.200134 208.016068 84.718819 210.031693 282.701843 212.091705 330.776184 214.107513 9311.334961 214.117813 143.700638 214.128815 84.299217 220.019135 520.648132 222.012604 110.772141 222.031891 93.60675 224.085831 296.388153 224.092636 1295.411987 237.07338 64.664856 238.027634 358.232483 242.101913 2909.10498 248.083176 459.158325 252.078979 838.269104 254.073669 129.340439 266.095062 227.865036 275.063416 131.674911 276.079651 95.790016 278.07254 139.84903 288.073059 192.369308 288.080536 83.885162 290.07608 111.392059 290.088684 184.692627 290.097107 191.976089 294.082886 67.887703 294.089783 428.032318 300.079834 105.248154 302.095123 231.419388 304.088318 69.387138 308.167206 134.384537 314.092834 118.349838 322.081818 64.033661 324.102936 66.972626 328.072693 171.133698 330.087708 129.657639 331.072052 59.945892 332.140808 1303.22522 334.138214 210.597107 335.112091 65.205666 340.069641 65.251404 342.085449 507.655701 344.083038 161.426666 344.092712 98.276321 344.141205 3417.622559 346.086975 95.09005 348.07962 65.29911 351.109314 77.114357 356.068054 122.911972 358.083923 577.379028 362.153442 2352.77002 370.083801 349.365143 372.081024 161.355667 372.097534 102.473206 374.076538 329.028351 384.13385 127.159058 390.14325 64.539055 400.127472 512.97699 412.130707 2014.638428 416.165283 328.594116 418.144196 61.26915 424.129364 151.942764 430.142334 1669.48938 432.15387 1556.779907 433.142029 81.015579 437.183807 165.097305 442.141205 2995.124512 442.180481 75.433304 444.157684 133.24263 460.151978 5975.811523 462.149445 2000.84314 462.168701 153.702576 567.228333 261.44577 586.239624 103.499153 603.241455 408.295349 END IONS BEGIN IONS TITLE=CCMSLIB00016266483 PEPMASS=470.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VLX1570 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CCC(=Cc2cc([N+](=O)[O-])c(F)cc2)C(=O)C(=Cc2cc([N+](=O)[O-])c(F)cc2)C1 INCHI=InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2 INCHIAUX=SCKXBVLYWLLALY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266483 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266483 SCANS=2559 55.018799 6014.970215 69.070633 121.433769 80.049309 95.566231 107.086624 110.612946 108.037888 211.111786 109.102318 106.277946 133.044296 410.755585 134.052307 1190.700073 146.053329 102.953285 147.062408 182.153152 154.030777 99.514175 163.042999 673.61322 175.078949 91.374039 177.059662 77.818153 191.074326 154.065079 203.07515 138.758423 223.090652 195.758545 237.067078 940.901672 239.11528 226.156174 249.067673 984.978943 277.099152 118.153145 352.101898 279.423065 386.094452 548.415527 387.07785 1217.183472 398.097198 288.098419 470.114471 141.39473 END IONS BEGIN IONS TITLE=CCMSLIB00016266484 PEPMASS=309.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bestatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) INCHIAUX=VGGGPCQERPFHOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266484 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266484 SCANS=2560 70.030403 758.178406 91.054985 13079.549805 93.070541 5209.506348 103.054626 25191.921875 120.080841 85784.992188 120.238747 23.451481 121.144539 58.525162 133.064468 2567.621338 END IONS BEGIN IONS TITLE=CCMSLIB00016266485 PEPMASS=529.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Razaxaban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1nccn1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3c(cc2)onc3N)cc1 INCHI=InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37) INCHIAUX=OFJRNBWSFXEHSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266485 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266485 SCANS=2561 21.418167 27.443068 22.058779 33.188274 41.108288 14.104721 42.036213 148.517838 42.04105 60.821571 53.256153 10.464011 56.050976 65.117683 58.004883 14.902203 58.01965 49.525528 58.047985 24.116196 58.066719 17936.466797 58.075588 183.414017 59.063 113.815659 59.158619 14.339837 69.046921 166.261597 78.034126 96.932503 81.047241 55.394669 105.045898 154.882904 131.060303 38.319122 132.04509 18.74715 133.039459 213.536331 143.059723 441.762146 149.053909 134.288712 161.049454 211.387436 163.029526 29.720421 163.067795 80.861168 170.069885 16.178253 171.056854 280.570099 171.069748 27.554457 172.052994 109.469559 173.052338 166.633362 174.064285 43.07943 177.066513 65.284508 177.070282 275.192749 179.060944 39.394054 185.020081 42.521782 188.063217 173.384094 189.069977 1134.33313 190.088684 87.671776 191.062622 71.741936 196.052505 52.351151 197.032974 68.170578 199.047882 39.910393 200.0298 42.93507 204.05043 66.778244 204.055954 690.555664 204.083008 10.157648 214.034439 25.771029 216.056686 930.22876 227.042358 91.012085 232.068985 11.508262 253.022842 921.189636 253.041702 33.199574 265.044067 81.254234 265.049042 62.95903 266.045227 42.574566 269.062195 110.858643 280.032227 155.870743 281.065247 108.91568 295.043762 440.713654 296.053802 19.171438 307.042786 424.634064 322.108246 210.597794 353.185852 12.944839 369.110657 24.797314 379.090424 30.209789 388.088409 11.007862 404.084717 39.407196 430.091766 81.958961 437.102142 71.032249 439.088257 75.243904 444.102905 308.011169 447.084351 185.574509 455.087341 153.028595 456.096497 300.30368 457.103394 2060.542725 457.123505 15.467701 457.137482 19.287462 464.108826 846.692505 464.116425 44.27684 467.088898 1182.373901 468.733734 12.942457 473.111847 32.141899 483.978973 13.61348 484.078888 99.763954 484.114166 23128.203125 484.141724 149.395508 484.452454 19.945787 485.491974 21.934534 487.255005 26.338755 527.158508 56.357689 529.16748 38.892487 529.173645 234.534302 529.18158 24.733681 529.205078 41.383709 END IONS BEGIN IONS TITLE=CCMSLIB00016266486 PEPMASS=414.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alofanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1 INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24) INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266486 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266486 SCANS=2562 43.021931 73.234161 65.040047 749.079346 75.02401 488.010284 83.049469 33.253887 93.033905 134.402435 103.018768 339.916473 104.026146 1082.35791 108.010658 20.001146 116.049393 73.596466 117.059311 189.033005 121.028816 1154.925049 121.041069 93.835129 123.083725 82.835205 127.054062 45.638542 128.062531 48.217747 130.064255 189.857147 133.100967 28.101904 136.091095 53.629543 141.056305 112.249474 149.033951 456.477722 154.066666 118.960793 156.079361 185.888901 166.067001 43.317947 167.059998 97.780479 167.071579 109.306114 168.066376 342.39798 168.070389 90.901299 168.080429 74.466454 171.091507 464.687866 172.077087 169.617172 181.075836 1009.499878 182.071793 35.044888 182.083618 3287.836914 183.064697 87.342941 183.080048 114.38163 184.990128 370.792938 194.069427 97.518082 195.079727 19.138714 198.078857 110.576019 199.087402 996.5578 210.066071 123.099007 212.081635 11063.276367 212.096436 122.252441 212.105835 28.873365 213.075653 257.16925 213.116837 48.730377 213.898575 14.016388 214.509781 14.052797 228.07579 207.952087 229.059937 341.397095 229.084625 13783.162109 229.095062 45.847591 229.102997 110.406563 229.375763 11.524199 229.863083 19.473846 229.982162 13.742436 230.229172 14.743987 230.694504 26.176867 232.121994 15.201084 249.033096 59.592663 255.089005 46.708843 256.095215 51.85466 258.115417 84.127144 260.118469 109.772789 271.103546 41.546497 271.110168 49.037941 276.110901 26.679428 283.086273 70.449562 285.093994 127.118866 285.102875 120.037766 303.11322 269.559509 304.12207 102.130554 315.097076 93.643433 322.079895 32.551727 330.087006 127.608498 332.105011 266.331268 367.07428 223.157318 368.084442 514.262939 368.124969 24.036409 369.078064 170.03772 396.064758 4541.838867 396.086456 49.889305 396.114624 33.841923 398.060944 114.802269 414.076813 3112.460693 415.102142 11.305073 END IONS BEGIN IONS TITLE=CCMSLIB00016266487 PEPMASS=389.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Galeterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12 INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3 INCHIAUX=PAFKTGFSEFKSQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266487 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266487 SCANS=2563 55.055347 177.862808 65.039528 135.935608 67.056442 266.403137 71.051064 34.769886 77.039635 259.152008 79.055069 846.56781 81.072289 460.32724 91.055374 1556.300293 91.062195 39.301758 93.071129 523.72937 95.086533 185.996216 104.061005 78.064018 105.070923 1209.088135 107.086372 433.625275 116.06266 124.184219 117.069756 457.276489 118.05233 1131.143311 119.060951 2943.7771 119.086548 405.081299 121.102783 71.041733 129.070831 91.772934 130.07724 167.513535 131.059875 75.138054 131.085541 319.951569 133.101547 530.330322 135.117981 20.177717 141.070541 222.194046 143.086197 245.624039 145.101181 143.063934 155.085663 64.140526 157.10025 334.207642 159.089447 50.72987 159.114914 66.9076 167.086899 71.296791 169.103928 77.16864 182.082108 366.55954 195.090363 699.357605 197.107117 634.84021 197.131042 46.05418 209.107468 376.447998 211.120224 170.577789 211.12561 121.397171 236.130966 109.199165 241.156876 49.564503 248.615341 42.877762 318.216736 59.847233 359.212891 57.032162 373.235291 56.772945 374.236115 169.734085 375.23877 114.112816 387.875244 20.295244 388.937897 15.24929 389.228455 106.714592 389.258789 40442.105469 389.280151 363.438354 390.226471 72.589645 390.391968 13.750779 390.556427 15.637117 390.588715 15.459436 390.658203 13.813856 390.790497 12.60758 391.173706 25.095545 391.306061 24.978048 391.71286 31.213768 392.106171 24.547527 END IONS BEGIN IONS TITLE=CCMSLIB00016266488 PEPMASS=442.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-4409 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1ncc(-c2c(Sc3ncc(Cl)cc3)oc(-c3ccc(F)cc3)n2)cc1 INCHI=InChI=1S/C22H17ClFN3O2S/c1-22(2,28)17-9-5-14(11-25-17)19-21(30-18-10-6-15(23)12-26-18)29-20(27-19)13-3-7-16(24)8-4-13/h3-12,28H,1-2H3 INCHIAUX=DBZMCSVIITXLCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266488 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266488 SCANS=2564 53.040096 168.657852 63.024685 213.654633 67.056366 117.850517 77.003677 461.874298 77.039391 2628.310791 77.047646 179.639496 80.049744 550.454895 89.0401 272.292511 90.034851 143.740967 91.01918 338.055054 91.054031 89.488396 92.049515 125.171074 101.038589 105.656242 102.047089 483.522583 103.054535 13736.992188 103.068153 154.514465 103.838593 22.72423 104.049728 1805.08374 105.043922 343.845673 107.030273 683.324402 111.99662 544.552002 117.045433 265.684296 122.040627 395.463593 123.025642 566.775452 128.049805 1168.18457 130.06546 22633.292969 130.079208 49.594715 130.776749 35.998386 131.08226 97.38047 139.000046 697.005432 145.075531 2676.236084 146.060867 347.437164 155.96756 520.987061 157.963501 99.724228 158.060013 32167.105469 158.075058 99.069603 158.433655 16.084728 159.150085 27.701029 162.036835 1216.77124 210.058228 50.3605 235.068237 155.707489 240.069214 83.318939 241.050781 191.765793 242.06041 1984.023926 243.059631 99.195152 244.057083 442.358887 245.02565 90.426872 251.086746 182.897491 251.09816 7257.022461 275.040405 10809.217773 279.092926 4290.104492 279.115326 29.382086 284.079285 100.915268 292.214752 16.702642 303.033386 787.8479 305.030975 244.523499 312.071716 939.525757 323.065247 76.509987 362.097717 99.232597 363.095215 78.426872 364.101471 8525.974609 364.123199 169.237442 379.044556 79.767403 396.072449 752.037231 424.068176 17787.96875 424.092377 138.485062 718.488281 43.189426 END IONS BEGIN IONS TITLE=CCMSLIB00016266489 PEPMASS=332.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dau 6285 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C INCHI=InChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=HKBNGEJJECJLOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266489 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266489 SCANS=2565 37.009544 73.792412 39.025249 127.162773 39.028015 68.159332 41.040524 177.512024 42.037628 221.031982 44.051079 499.800537 44.662666 46.5509 51.024593 193.87706 53.039803 113.182632 55.055904 358.352417 56.051361 596.845337 58.066643 100.275993 65.039993 1137.39917 67.042839 97.638664 67.055771 5536.60791 67.063286 108.971992 68.05098 2011.807129 68.822777 16.101133 69.071625 207.590515 70.066139 1070.884644 77.039848 6466.935059 77.046883 64.690849 81.058685 482.446259 81.071144 94.320107 82.066246 1806.554077 83.116554 13.351467 91.055023 7199.032715 93.07077 15919.195312 93.083961 43.923237 94.065392 898.366333 95.04969 391.138885 95.073868 1847.018921 95.086205 1862.404541 95.094337 80.997292 98.097298 313.76532 105.045486 302.46817 105.071465 52.361256 107.074356 95.622818 107.086075 106.615219 108.08197 722.671997 122.097885 276.969025 124.112312 20774.792969 124.962357 27.202448 134.047028 28.82152 136.040466 199.061874 142.124268 89.663063 163.049057 380.853485 165.064453 109.882164 317.138733 125.197144 332.145599 44.067707 332.160889 12118.75 333.145386 93.411819 333.172119 177.48056 END IONS BEGIN IONS TITLE=CCMSLIB00016266490 PEPMASS=293.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mabuterol [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1 INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266490 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266490 SCANS=2566 82.971413 11.0 83.229118 11.0 107.140327 11.0 111.820251 13.0 114.459709 11.0 122.111153 11.0 126.01561 11.0 145.472855 20.0 162.004044 11.0 183.946548 11.0 190.704666 11.0 198.681229 11.0 319.18689 11.0 322.698364 11.0 352.283203 11.0 376.017273 11.0 403.77536 11.0 408.18042 11.0 486.847595 11.0 549.867126 11.0 579.755005 11.0 788.672668 11.0 789.784485 11.0 793.460938 11.0 808.537781 11.0 865.877319 11.0 874.308533 11.0 940.741516 12.0 1127.342285 11.0 1207.123413 11.0 1220.670654 11.0 1275.862061 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266491 PEPMASS=311.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mabuterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1 INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266491 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266491 SCANS=2567 37.009216 126.982933 39.025158 320.803802 41.040501 753.119507 42.036201 143.818756 57.071571 7961.20166 105.058372 154.720749 114.035507 142.038361 116.05056 1357.463989 116.06382 84.036247 123.000168 101.765442 131.060471 1023.769653 132.068817 4965.868164 132.086761 110.710014 133.066895 191.219742 134.040878 273.793854 135.047379 794.918884 140.026871 122.437096 141.045364 330.364594 154.046432 957.775818 154.056931 155.317795 161.051178 1322.988892 166.028656 417.736084 166.043701 102.49041 168.044556 896.426147 170.015839 1236.643188 170.039978 132.236664 174.053024 439.212097 176.008469 95.837936 181.057144 5052.304688 188.008011 124.236671 190.023193 3503.976318 190.035797 48.620445 197.026993 2544.590088 200.005951 248.151321 201.063248 3609.446533 202.070663 10800.600586 202.085907 84.251625 210.032715 100.127922 217.033722 20270.265625 217.050415 101.84005 218.017624 143.874191 218.029648 238.204681 218.323929 45.217491 220.01889 92.582085 235.042923 386.511688 237.039917 26407.058594 237.058167 110.961639 237.897995 26.036249 293.10437 94.434982 END IONS BEGIN IONS TITLE=CCMSLIB00016266492 PEPMASS=273.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cr4056 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(-c2ncc3cc(-n4ccnc4)ccc3n2)cc1 INCHI=InChI=1S/C17H12N4/c1-2-4-13(5-3-1)17-19-11-14-10-15(6-7-16(14)20-17)21-9-8-18-12-21/h1-12H INCHIAUX=CSZGXYBGYFNSCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266492 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266492 SCANS=2568 41.028133 39.644196 42.035881 57.175949 51.024342 258.055176 63.022854 88.838905 69.04612 181.341019 74.016121 97.127701 75.024033 199.842514 76.019043 76.005775 77.039917 187.859238 89.023048 41.533497 89.039581 1712.133423 90.034172 32.670094 102.034042 1334.383545 104.050171 571.070374 114.032181 53.700775 114.037216 37.688564 115.041748 121.719185 116.049828 5491.226562 116.057243 33.266937 116.062256 94.132004 116.573776 12.50732 117.046341 69.344048 129.041306 79.22834 130.040146 216.256653 134.057983 270.686401 141.044006 279.720856 143.060455 1871.291626 143.070541 97.120293 144.057404 362.614136 145.055267 51.566864 154.039001 40.359016 168.054138 227.731476 178.062546 39.888805 195.064972 60.983292 204.070297 38.267231 205.074432 34.311871 219.091553 1501.731567 232.086151 250.755692 246.102951 1882.504639 246.123627 27.119843 247.100342 32.637474 273.113556 10330.874023 273.131622 84.967392 273.141235 30.321356 273.16333 17.577759 274.108032 55.190407 END IONS BEGIN IONS TITLE=CCMSLIB00016266493 PEPMASS=290.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Perafensine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1 INCHI=InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2 INCHIAUX=BHHDTFRLKOTSKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266493 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266493 SCANS=2569 43.044071 45.272255 44.051411 71.333084 58.066864 97.152695 68.05294 109.859642 70.066299 202.83606 77.040016 138.368759 91.056488 88.135712 115.053749 205.624741 128.049011 65.660736 140.047958 28.959408 142.064331 87.857117 144.07872 40.407253 144.814392 13.916593 151.053299 47.440262 155.060379 32.874485 169.074951 112.941177 176.060913 210.318527 177.068207 223.430817 192.080063 30.362295 193.088425 122.627464 202.068298 19.229794 203.073471 100.486855 204.080826 1416.212524 205.081329 107.360603 220.105896 53.826794 220.111984 79.349007 221.107193 496.47229 230.096497 66.855919 233.108673 223.322739 233.117737 36.06562 243.097336 16.366631 245.108932 126.936378 247.122681 7928.19043 247.146194 23.896479 248.117264 32.477467 258.116364 39.57481 273.137299 166.946686 273.142426 104.529724 273.146942 67.996635 288.148346 77.023323 290.165894 885.07074 END IONS BEGIN IONS TITLE=CCMSLIB00016266494 PEPMASS=407.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VERUCERFONT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Nc1cc(C)nc2c(-c3c(C)cc(OC)cc3)c(C)nn12)c1nc(C)no1 INCHI=InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3 INCHIAUX=VKHVAUKFLBBZFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266494 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266494 SCANS=2570 41.04073 319.697174 42.036224 110.731453 56.014862 218.093262 56.051392 100.38356 57.046684 600.298096 66.036156 222.956406 69.045494 179.881439 82.051277 88.67469 82.066086 224.751953 83.025047 1973.263916 83.060905 854.833679 84.056465 56.188885 91.054604 107.057709 94.064507 68.831146 95.060928 129.161331 96.070946 74.200554 96.080894 95.379471 97.076759 112.601532 106.065201 512.027954 107.060684 66.44751 108.056358 108.636276 109.063705 200.196136 117.05687 62.950607 119.050423 134.951965 119.063164 84.187576 121.076508 306.030182 123.092163 352.112793 125.071419 324.984741 131.071884 66.588394 133.065323 150.490891 134.072205 50.529934 134.083633 84.776123 135.080017 102.422523 136.088074 122.208389 142.064972 76.784912 143.073318 93.771797 144.077606 77.41243 145.065811 106.36673 145.075317 64.470604 145.091187 106.273499 146.059036 195.411377 147.079727 166.115845 148.088318 197.721466 156.080734 50.600929 158.06015 343.003021 158.08316 45.282269 159.079636 99.861046 160.075974 364.785156 161.088425 64.64563 170.096207 53.173698 172.099899 56.013016 174.090454 212.966339 176.118866 70.625427 182.086716 73.523788 183.092056 199.049286 184.078079 161.869293 185.070938 250.810822 185.082794 73.233902 196.099518 63.17474 198.101074 152.633499 198.110474 61.780895 199.109985 400.640686 200.096207 216.815674 211.109818 302.616302 212.09462 91.912735 213.087753 60.055977 213.1008 65.186073 214.123306 49.150928 218.125992 60.139149 224.116165 95.962646 225.102112 129.150146 226.098099 65.583221 227.104996 513.455139 227.118958 113.137314 236.120834 251.999222 238.101776 81.007408 239.119751 107.96122 239.142502 123.01712 240.109573 59.691509 240.11731 132.683823 240.13739 82.439041 242.128616 1042.699585 251.144714 149.378662 252.11319 450.552368 252.140717 126.170067 253.109451 131.192947 255.15123 56.397346 256.142334 87.30526 266.126007 118.990692 267.122284 215.043167 267.13678 335.470276 268.121582 56.004704 268.132019 1116.714478 268.144531 402.214966 269.118561 51.066917 276.114441 50.780617 277.141541 57.040176 280.146057 86.206711 280.174347 66.586205 281.152008 152.968018 281.163513 90.590553 282.15976 1555.223022 283.155426 3716.37915 284.139313 467.873291 292.141388 180.62706 293.140686 933.529053 294.135193 52.176044 296.177002 565.02533 306.162842 288.493469 307.154846 173.042221 308.148102 101.112389 308.162537 1934.797241 309.135559 452.024109 310.179474 125.770012 321.171173 1415.52124 322.163147 371.823242 323.18692 39565.210938 323.208954 350.788666 324.203339 50.07618 349.163971 68.958603 350.199005 284.936523 365.211395 66.171547 366.192108 73.613434 392.198883 67.070824 407.21933 5330.943848 407.236755 158.561417 END IONS BEGIN IONS TITLE=CCMSLIB00016266496 PEPMASS=453.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Merimepodib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28) INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266496 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266496 SCANS=2572 39.024498 25.980869 41.040325 101.618469 43.056332 767.726868 68.014389 265.708313 71.050507 3418.429932 71.058083 101.83638 74.023605 53.677792 77.038986 88.181114 79.054886 141.000397 80.050011 11.756269 91.055611 133.60408 92.049179 164.39505 94.065636 484.641754 95.088341 16.088146 104.049431 40.399345 106.059799 20.679934 106.06591 2801.135742 106.073303 35.268547 109.052444 51.071915 111.742531 14.703174 113.107346 38.565041 114.089752 54.533386 116.050346 76.225441 118.065338 335.354065 119.050079 29.814751 120.042915 114.03878 120.079292 115.100037 121.077095 56.820412 122.059258 126.38723 124.075836 1266.005371 128.0504 251.397888 130.065826 406.608521 130.120056 14.197101 131.061096 69.914497 132.044876 1276.391479 132.06839 414.943054 133.079575 13.635964 134.060028 307.869446 136.044144 43.16172 136.075531 1234.046143 143.07251 63.747681 145.076477 507.431885 145.099564 22.444828 146.060547 402.25946 147.044235 50.686237 147.055145 183.383926 148.038284 116.552635 148.062988 695.96936 148.075745 138.351486 150.054489 1370.910522 155.058945 29.224489 156.044739 111.481339 158.046417 39.140579 159.058365 33.737038 160.037109 18.883921 160.050858 89.909157 160.063065 161.718399 162.054962 1272.123657 163.065659 20.709251 163.07843 35.022587 163.085617 532.134033 171.056427 153.522324 172.040787 107.948067 173.070526 1226.375122 174.042114 60.330601 174.05545 121.753471 176.034042 1735.32019 176.058578 274.247131 186.057098 21.274137 187.04982 48.169579 187.086227 66.152931 189.066635 238.381195 190.073471 553.834229 190.083664 66.360863 191.081146 3561.688477 191.095001 22.973639 199.048615 117.246872 201.068054 329.883545 202.05069 69.725967 217.060791 1819.442871 217.069336 23.049904 229.059189 308.498138 231.112518 42.390316 237.125565 134.717087 260.068604 10.708231 260.072937 41.121731 262.073914 73.573174 263.098633 46.56488 267.111633 1343.291626 267.118195 21.656109 267.129547 57.701675 277.097198 465.594727 277.115387 41.455418 278.103302 13.565009 279.112305 481.312164 290.094513 27.140118 293.114807 87.720978 294.12326 707.210205 294.12796 17.252903 295.122131 25.628824 304.103668 18.274065 307.09787 74.637039 322.118286 2188.263672 322.126495 15.613107 322.136108 78.80143 323.117828 33.354885 365.120667 76.858009 371.729218 13.936249 435.328918 37.425583 453.340668 27.91293 903.412415 54.648178 END IONS BEGIN IONS TITLE=CCMSLIB00016266497 PEPMASS=310.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexoxadrol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1 INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2 INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266497 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266497 SCANS=2573 28.166245 56.70948 34.255657 20.317591 38.015308 24.656324 41.038902 431.637268 42.03474 301.203552 43.018375 290.041016 43.054695 185.880005 44.04969 2494.085205 51.02404 61.206188 53.038834 216.869965 54.033451 90.688881 55.017883 63.678917 55.054455 1680.910156 55.061367 37.5434 56.049599 1361.647217 56.055443 45.383076 56.060555 71.413895 57.033405 1262.480591 58.028934 120.22628 60.044155 156.482727 65.03875 132.067062 67.05426 1085.536133 68.049461 1493.351318 69.057655 162.187027 69.069855 1060.074219 69.074501 50.07198 71.049469 92.760246 71.085464 147.544769 72.043823 175.745224 74.060471 272.430634 77.038574 479.228363 79.054268 2661.275146 79.063087 51.010956 80.049294 176.637115 80.070152 51.765152 81.069817 5179.052734 81.079773 94.029175 81.712624 14.662662 82.064949 2017.463379 82.079666 76.56823 83.084999 62.321911 84.060242 57.830765 84.080765 8843.095703 84.094376 112.367455 84.798553 15.671185 85.085472 141.156174 86.096138 38.584835 91.053261 260.344269 93.069359 312.508209 94.066238 55.838459 95.050217 54.117287 95.071556 343.085999 97.065132 869.198059 97.086929 87.400345 98.096581 247.400238 99.080086 346.63858 100.111099 161.149429 105.033028 294.211365 108.080566 1078.725586 108.088989 101.418999 110.096237 7237.86377 110.103249 83.546921 114.381645 31.738985 128.06192 84.641602 128.106934 30991.017578 128.11969 230.039536 128.127197 18.039703 128.730621 18.492443 128.959579 12.927285 129.101883 34.108681 129.181351 19.448185 129.281677 12.101272 129.414978 17.273769 130.29892 14.017032 152.062683 71.316032 165.071457 196.344391 167.085236 1036.985962 END IONS BEGIN IONS TITLE=CCMSLIB00016266498 PEPMASS=241.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABP 688 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1C=C(C#Cc2cccc(C)n2)CCC1 INCHI=InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3 INCHIAUX=CNNZLFXCUQLKOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266498 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266498 SCANS=2574 39.022457 47.662106 41.027039 29.127375 42.033665 36.62146 53.03907 55.434628 63.022362 47.507927 65.038803 2066.759766 66.035172 131.591751 66.045555 267.058777 76.849472 31.272995 77.038437 375.671753 77.182182 17.512043 78.033669 84.324646 79.053955 116.533203 82.024323 27.3405 89.039917 123.427017 91.041801 71.874611 91.054184 368.595001 91.062752 68.624016 92.049423 4329.593262 92.058754 44.897884 93.056976 621.346863 93.063919 43.135906 101.038177 117.092278 103.0541 69.723869 104.049301 106.39444 105.464508 30.173246 106.065132 330.045868 107.073219 454.582977 107.093079 40.907204 110.059547 192.573929 110.065826 26.840033 114.04631 131.957489 115.054367 516.292542 116.049294 229.149567 117.057167 569.077576 117.064064 31.771387 118.057312 35.508812 118.065422 876.762939 120.080818 85.552513 127.041336 49.549889 127.054115 252.894669 128.050842 131.271423 129.067093 49.486485 129.071518 54.212154 130.064957 1689.661011 130.073212 102.331566 131.072784 3528.374023 131.084152 29.894806 131.087662 37.720539 132.083206 181.486557 132.091278 39.244629 139.054108 22.870638 140.049683 500.209747 140.059998 43.503975 141.044586 58.019371 141.068069 157.49205 142.050644 54.684422 142.064896 8953.086914 142.073654 115.54203 142.081833 44.386703 143.058182 149.701279 143.07486 44.064228 143.08017 26.137506 144.080368 379.926178 144.085999 73.132141 145.07341 30.599945 151.055832 27.25565 152.061264 62.291645 153.057388 117.959686 154.064713 2683.982178 155.058731 59.858196 155.065033 140.738251 155.081329 17.637842 156.080978 883.481995 157.088959 1079.741943 165.067627 65.690041 165.08139 27.955338 166.051453 313.124268 167.060349 578.110535 167.072937 769.801147 169.077011 104.836357 169.083588 47.518566 170.096024 1470.095581 170.111664 31.678122 171.091537 63.455578 178.064606 90.343063 179.059875 106.371552 180.078491 74.148163 181.075623 2019.281494 181.089233 475.698639 182.083878 11668.907227 182.097534 535.335327 182.107483 14.645247 182.80864 14.872901 183.076797 53.080811 183.107025 76.513634 183.272919 11.043961 184.112259 1704.001709 184.126419 35.926617 190.063293 43.050278 191.072693 93.565155 192.068237 21.84338 192.079376 197.376923 192.084732 55.199001 193.074249 95.220894 193.088364 1597.076416 193.098343 129.971268 194.084122 284.525421 195.09201 1592.078125 195.112366 52.241249 207.089584 216.917984 208.099197 519.323303 209.055298 35.735485 209.090271 48.824894 209.097366 118.903259 209.107422 12956.751953 209.125809 88.334595 210.11734 18.755842 211.108643 56.41272 226.110062 64.940727 241.131882 279.475037 END IONS BEGIN IONS TITLE=CCMSLIB00016266499 PEPMASS=360.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tazasubrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc2c(cc1)nc(SC(C)(C(=O)O)c1ccccc1)s2 INCHI=InChI=1S/C18H17NO3S2/c1-3-22-13-9-10-14-15(11-13)23-17(19-14)24-18(2,16(20)21)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,21) INCHIAUX=FREWOKWARGJVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266499 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266499 SCANS=2575 43.018394 4687.200684 43.022915 148.40184 68.0131 266.059814 77.038368 1456.298584 79.054527 433.215057 81.035248 141.207092 91.053528 222.707886 93.07 615.143616 94.994583 33.688335 97.01078 305.047363 103.054352 43941.339844 103.066551 423.833191 103.348099 35.131351 103.354424 52.755695 103.865112 24.27499 104.802307 77.124466 107.036133 150.27829 107.046242 113.715424 108.044434 2220.195557 109.866348 26.90666 121.064568 6729.004395 122.004738 233.608459 125.004761 1322.814331 131.048981 1587.998291 136.0755 279.243774 140.017426 1030.311157 140.027649 109.249023 149.05954 3518.161133 149.074509 53.343174 150.000763 1611.645752 151.008392 10460.296875 151.019547 175.211411 153.004013 244.985367 154.986038 352.747772 156.979843 133.429398 165.977219 111.504738 179.04071 854.989136 182.973831 127.562286 182.980652 689.301147 183.988037 21637.119141 184.011307 179.114288 185.20047 34.167923 185.98587 1026.220337 210.916077 108.190987 212.019852 53349.847656 212.036804 229.236252 212.239304 17.060825 212.438843 15.744577 212.448013 33.368919 212.709488 34.309216 213.061966 35.131351 213.154602 20.609241 213.183914 17.248802 213.563889 19.645811 214.015976 1981.884033 214.874161 25.426809 END IONS BEGIN IONS TITLE=CCMSLIB00016266501 PEPMASS=402.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FOMINOBEN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC(=O)N1CCOCC1)Cc1c(NC(=O)c2ccccc2)cccc1Cl INCHI=InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27) INCHIAUX=KSNNEUZOAFRTDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266501 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266501 SCANS=2577 44.049847 3429.674805 51.023098 190.675781 62.963642 163.137299 70.065445 263.825134 77.038727 7229.786133 77.049026 78.311913 86.061165 92.490257 88.075806 4303.105957 91.054031 1074.563477 95.04921 380.8479 100.077301 268.303162 102.033684 465.780396 105.033234 43525.835938 105.045654 681.44397 105.600021 10.485324 111.993965 50.107956 117.057289 243.27832 120.044594 179.353134 130.039658 377.169403 138.010468 356.071838 140.00795 64.53183 140.026199 798.484314 142.023392 88.550682 157.092758 73.63549 157.098663 50.899708 159.112793 9092.168945 159.128708 51.172024 160.118454 110.54277 165.950485 81.227959 166.005402 34718.230469 166.018539 190.384491 166.035034 29.498932 166.039108 30.958403 167.039169 50.506214 167.076935 17.23488 167.840698 38.002747 168.002029 3808.866699 171.113327 31.694195 191.0737 86.361282 208.075974 266.444427 208.084488 65.492027 209.084747 333.351135 226.041153 231.345398 228.056473 216.831039 244.05217 19331.804688 244.071869 147.614243 245.072296 80.630577 245.41394 31.253189 245.686157 37.366264 246.80014 17.937309 287.092743 921.128662 402.156219 101.066132 END IONS BEGIN IONS TITLE=CCMSLIB00016266502 PEPMASS=380.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=droperidol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266502 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266502 SCANS=2578 70.064484 75.633835 75.023949 206.409195 95.028709 1383.567383 95.036835 91.541847 109.046028 275.058899 113.039322 479.166016 123.024155 88915.4375 123.036903 2379.11499 123.344261 145.322739 123.647438 14.414077 123.695404 15.241424 123.72493 63.145027 123.917816 31.301281 124.001816 18.360941 124.417572 18.757446 135.057159 73.547684 144.080994 154.24971 145.087585 78.280754 158.046463 107.458984 164.902039 84.843185 165.071045 58852.160156 165.086578 503.691833 165.096329 25.335474 165.441437 47.885216 165.449738 58.727951 165.604019 29.374348 165.85022 47.189095 165.857849 11.858977 165.917603 17.187115 166.022781 32.503986 166.031845 13.812724 166.31015 29.647444 166.533188 26.53566 173.068024 102.837303 187.086624 860.745178 194.097687 7722.504883 194.872391 24.438377 202.082855 89.738213 END IONS BEGIN IONS TITLE=CCMSLIB00016266503 PEPMASS=402.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=droperidol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) INCHIAUX=RMEDXOLNCUSCGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266503 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266503 SCANS=2579 77.037086 48.282036 105.033287 204.644775 105.042305 17.151896 165.067917 19.346964 166.005585 177.455292 209.067001 34.570293 402.1586 416.238739 END IONS BEGIN IONS TITLE=CCMSLIB00016266504 PEPMASS=456.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apafant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12 INCHI=InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3 INCHIAUX=JGPJQFOROWSRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266504 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266504 SCANS=2580 42.034237 281.493774 55.018166 111.397415 57.044411 382.983551 66.034172 281.60083 70.028709 3817.590576 70.0653 281.49588 72.045036 60.353523 84.054962 144.779282 86.059456 303.250549 88.075645 2084.16333 96.003067 29.97694 114.055374 1209.470703 121.009834 109.112617 122.004196 133.832275 130.052155 129.131348 135.026917 284.485168 136.020096 311.838043 138.011993 259.463531 146.005859 212.358398 149.017227 206.459229 163.030731 296.16394 165.069946 75.562378 184.033401 103.430099 190.043579 262.790588 204.059784 382.784515 204.078934 97.695869 222.036453 202.92308 235.099228 74.101082 237.106277 68.801651 246.011215 42.13702 258.010864 54.867596 258.017822 118.452934 271.075623 99.874672 274.026703 145.905396 274.123627 126.756317 283.093506 40.511871 291.068359 132.72438 292.076599 713.505676 297.08786 105.076607 299.029388 52.196972 299.040466 204.397064 299.086853 32.262993 300.068207 52.641846 303.119232 71.411659 305.083679 115.524948 307.091827 75.658913 307.1008 227.89241 308.083344 1358.246094 309.089935 1377.230835 314.038177 609.421265 316.037659 117.608612 325.084961 311.192535 327.046753 18909.015625 327.069885 82.610527 328.032745 175.078033 328.068848 97.890404 329.056854 164.702606 335.065796 17.659863 336.077026 252.534424 337.089722 43.154911 341.062042 3595.109131 341.082245 38.417576 343.06015 636.84668 369.057251 2369.141846 371.071442 217.252487 373.059326 144.111816 387.095734 66.425331 402.098602 22.199965 404.094727 14.007258 415.098297 44.946175 422.13681 156.54892 428.108032 732.763428 430.107056 105.528183 456.12558 9526.756836 456.146881 82.114876 458.149963 40.113415 458.239258 58.168991 END IONS BEGIN IONS TITLE=CCMSLIB00016266505 PEPMASS=390.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Reproterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3 INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266505 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266505 SCANS=2581 107.048477 70.870499 136.050598 82.903008 136.085983 455.16571 192.102188 495.336823 221.102707 1894.576294 END IONS BEGIN IONS TITLE=CCMSLIB00016266506 PEPMASS=285.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfaclozine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1 INCHI=InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) INCHIAUX=QKLPUVXBJHRFQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266506 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266506 SCANS=2582 65.038231 3879.692139 75.994049 441.586639 80.049377 1269.966064 92.048904 6469.365723 92.055458 200.736435 94.041 103.986534 94.064148 535.58197 101.997246 238.194962 103.005684 1171.260132 105.003647 117.676231 108.04393 4936.652832 128.003052 118.906906 130.016434 4212.440918 130.026031 215.567963 132.013229 269.908661 140.016769 340.370605 156.011765 781.728149 191.961472 124.778107 285.02182 194.37178 END IONS BEGIN IONS TITLE=CCMSLIB00016266507 PEPMASS=321.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1194044-20-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1 INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21) INCHIAUX=MJQMRGWYPNIERM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266507 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266507 SCANS=2583 41.038574 159.394806 43.029068 691.597656 53.038509 316.808563 59.989944 2603.484131 61.010719 111.387924 77.016441 5616.561035 81.044144 364.802063 93.044121 47.603203 115.051796 80.960831 127.035965 127.16642 129.042603 61.737007 131.061722 102.597885 133.044662 228.891235 139.03569 110.927856 141.067322 96.03511 145.042816 308.898651 150.025482 116.786659 151.035095 5835.604004 151.05307 620.504883 152.030991 144.735931 152.04744 64.426872 157.032883 110.010963 157.045441 234.506271 158.039627 617.292664 163.035477 1771.313599 163.04689 67.257172 164.036316 133.104202 165.051544 678.544617 169.046326 260.355835 170.040009 547.80603 170.052689 2355.684082 171.048492 171.103394 171.059784 3755.989746 171.082687 111.925903 176.028671 149.875031 176.043182 383.7724 177.039734 381.313721 177.050735 1928.697632 178.058014 2733.046631 179.034637 53.059387 181.044693 174.658051 183.047714 116.596428 184.056259 62.988529 186.058319 118.415543 189.037262 59.83123 189.050476 1052.122192 190.046005 2144.496582 191.040955 451.353607 191.065765 8358.333008 197.049698 304.307526 198.07106 1916.532715 201.050491 1476.548584 202.057541 186.985031 203.040619 686.02594 203.054031 7144.689941 204.049103 9122.384766 204.06749 128.942795 205.075424 315.484619 206.050064 68.046288 206.413895 26.630123 206.763077 15.345649 210.057205 326.412048 216.050079 46.656456 216.061707 912.892822 217.01297 48.356976 217.056992 15047.189453 217.073624 411.187103 218.077667 13126.973633 218.092514 51.337482 218.176849 18.024332 219.032242 40.460621 224.070908 249.350662 225.082703 483.372589 226.081055 71.173164 228.062729 83.569992 229.057648 466.920654 230.064835 3354.911621 233.088379 405.187958 243.07193 1057.557861 244.616394 51.818493 245.003128 27.600149 245.088699 39649.355469 245.108719 94.595207 245.71489 29.305065 246.051453 13.292611 247.255203 18.770996 264.045624 69.464516 279.076324 285.692657 301.092621 40.574726 304.064362 91.758003 304.071838 1137.593994 321.098846 1964.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016266508 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=phenacetin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) INCHIAUX=CPJSUEIXXCENMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266508 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266508 SCANS=2584 43.735428 11.0 60.039295 11.0 90.405807 11.0 212.208878 11.0 217.837494 11.0 265.610687 11.0 399.726135 11.0 521.709595 11.0 611.700745 11.0 637.384583 11.0 967.428772 11.0 1026.615723 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266509 PEPMASS=318.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxyphenisatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24) INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266509 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266509 SCANS=2585 115.053535 173.464005 121.039238 87.816658 141.069031 492.912628 144.055939 28.275017 151.054184 223.582794 154.064819 108.101036 167.072937 687.073853 169.064362 141.170273 178.063889 273.921753 196.075333 2528.697754 197.060226 276.211426 207.065918 52.23386 223.06398 385.656708 224.070648 9106.901367 END IONS BEGIN IONS TITLE=CCMSLIB00016266510 PEPMASS=565.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163066 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1S(=O)(=O)Nc1c(Oc2c(Cl)cc(CC(=O)O)c(F)c2)ccc(C(=O)NC(C)(C)C)c1 INCHI=InChI=1S/C26H26ClFN2O7S/c1-26(2,3)29-25(33)15-9-10-20(37-22-14-18(28)16(11-17(22)27)13-24(31)32)19(12-15)30-38(34,35)23-8-6-5-7-21(23)36-4/h5-12,14,30H,13H2,1-4H3,(H,29,33)(H,31,32) INCHIAUX=SAYOZDCJYDUUMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266510 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266510 SCANS=2586 51.022873 70.613289 53.928513 42.686104 57.07 788.04895 77.038445 14067.975586 77.046936 59.419903 77.050186 85.066498 79.054016 10062.50293 79.064484 53.114693 79.641747 31.748211 92.02494 66.097153 92.049042 38.460217 95.048782 1777.127197 105.044228 744.696838 107.04895 222.763428 108.043137 134.353302 113.004036 46.383011 118.053085 131.768829 123.043556 3968.129639 123.064087 56.342514 125.005051 79.813225 133.039047 436.420563 135.053802 110.071716 141.000122 137.191803 151.050034 48.98328 159.001022 97.614433 160.014175 25.717316 171.010605 7067.911621 171.020737 30.446018 171.029388 35.196747 173.006271 425.566589 181.089844 37.373943 182.061996 58.97509 186.072693 23.720053 189.021912 143.596359 214.063873 114.254517 220.032211 45.036816 225.077087 67.085098 228.062714 21.607777 235.019028 154.752457 248.029022 122.055946 257.071594 1012.289734 258.056366 143.773987 259.064331 447.703003 275.041321 171.655487 276.023254 493.042725 278.019623 155.523773 291.035126 260.316925 292.039886 922.200134 293.049133 4298.052246 294.036285 507.059875 294.071503 38.460217 295.032349 36.64838 295.043152 1480.991943 302.070099 6470.23291 302.090759 19.143923 303.077545 8903.092773 303.101959 67.857552 304.073883 568.764038 320.038696 90.622589 321.04422 2277.407227 321.089996 74.530777 322.027557 14747.143555 323.477692 30.155317 324.025574 5077.933105 325.019348 64.983055 337.011414 51.731918 338.046234 7854.62793 338.063721 165.723267 338.801086 14.012413 339.037415 134.374039 340.042908 3397.345947 341.058807 128.120407 348.105621 66.647163 349.102448 84.814011 349.113739 77.783623 353.070068 103.215569 355.065582 69.22982 358.133453 217.567444 378.081329 84.718529 393.094421 25.768627 394.110992 399.958984 396.113281 94.243736 412.073212 63.223255 415.041016 59.91568 420.046417 50.900932 422.044525 37.866009 444.061951 70.16394 446.020142 37.336113 447.030151 41.542938 463.04007 77.382072 463.051758 897.967407 492.032104 2893.873535 492.05484 69.175522 492.063049 62.122547 493.029114 275.215729 494.029053 1110.101929 511.059174 90.678253 587.103638 331.938599 END IONS BEGIN IONS TITLE=CCMSLIB00016266512 PEPMASS=318.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Obatoclax [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1c(C)cc(C)[nH]1 INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3 INCHIAUX=CVCLJVVBHYOXDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266512 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266512 SCANS=2588 68.019424 89.649452 90.047424 18.831671 91.057434 85.303978 94.066299 28.96813 98.060837 65.705338 107.044197 10.843132 108.081802 159.809082 115.05468 218.467026 116.050392 45.466602 117.058647 208.396225 118.066048 276.358459 118.074173 56.472538 130.066422 92.325508 131.058701 60.605259 133.076126 137.790649 133.085617 61.870827 141.056412 91.546715 142.06517 448.588531 144.080139 41.082462 145.050873 45.500729 149.069687 62.401081 161.087769 44.592804 169.076141 145.991135 182.087387 29.588469 185.071121 80.972084 208.063171 31.476021 211.087769 22.317366 223.088348 52.229198 232.096298 21.469435 233.10907 22.736115 236.366425 20.148993 244.09726 41.832336 249.135132 39.359001 259.12384 111.988602 270.115692 43.381889 271.107117 129.771332 271.118011 66.124603 274.132599 42.677483 285.124756 47.30312 286.108185 152.624344 286.133942 3058.460938 286.149689 85.59111 287.116913 33.459759 287.134399 127.229683 288.113434 1236.866211 289.124542 28.716349 289.131653 66.030525 291.147614 29.146811 301.134064 178.889313 303.13736 1630.599365 304.132751 31.669353 318.160522 868.906677 END IONS BEGIN IONS TITLE=CCMSLIB00016266513 PEPMASS=399.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Darolutamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cn1ccc(-c2cc(Cl)c(C#N)cc2)n1)NC(=O)c1n[nH]c(C(C)O)c1 INCHI=InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24) INCHIAUX=BLIJXOOIHRSQRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266513 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266513 SCANS=2589 39.034767 53.951317 41.051788 86.854744 52.026356 385.960175 53.009682 444.711792 58.072052 470.793732 59.055851 273.521271 65.044014 1640.459106 65.053612 41.666557 82.068367 74.143379 92.050163 138.185272 93.035408 2065.621094 93.046898 370.910645 103.030891 55.946808 110.061165 1392.015747 120.056404 12476.578125 120.069267 120.942459 120.075607 36.02507 121.040321 5711.702148 121.052467 188.174561 138.066544 372.999695 138.078445 29.77528 139.051025 358.840088 150.091904 945.332581 163.005829 16.024206 178.097763 6296.345215 178.971115 13.219174 179.093216 74.571617 196.109192 1527.788574 244.063583 773.951904 261.089783 54.807896 262.093506 41.208073 END IONS BEGIN IONS TITLE=CCMSLIB00016266514 PEPMASS=389.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CC-401 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1 INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27) INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266514 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266514 SCANS=2590 39.022476 97.11618 39.024185 133.009033 41.026314 111.491959 41.038849 689.515259 44.04987 1183.584961 55.054317 1715.102905 56.049507 2333.039551 58.065613 1040.447266 69.056549 133.218246 69.070084 3349.096924 70.065292 754.275513 82.065315 285.448975 83.085533 229.345261 84.080666 5707.077148 85.088867 1193.268677 91.053665 149.810379 110.097214 408.348633 112.111778 22987.75 112.12281 95.790695 113.130005 24.318428 192.068008 93.799637 235.084641 158.082291 276.114288 74.781754 278.102142 124.15564 288.091431 93.808586 289.098389 141.302338 304.119171 1356.553589 389.208069 5983.583496 389.249329 63.418606 390.274414 82.772812 END IONS BEGIN IONS TITLE=CCMSLIB00016266515 PEPMASS=315.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-184298 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1 INCHI=InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3 INCHIAUX=PIKCALBGLDBAKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266515 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266515 SCANS=2591 41.038387 64.990005 43.054626 234.657578 57.069752 239.289764 68.050095 191.477783 70.065086 1800.478638 71.061371 161.959915 86.964462 55.615067 98.998894 81.848679 108.983696 1079.017944 114.117249 92.30619 126.994102 208.302429 128.003967 132.048386 144.960144 2905.969238 145.004333 63.325722 146.957428 203.223495 146.974808 75.178116 154.996628 49.405273 158.975067 86.304115 162.970749 159.036896 172.955292 18722.910156 172.966843 2536.745605 172.974579 107.125374 172.991135 36.689655 173.953613 110.600143 174.137833 20.623438 174.952026 1662.383423 174.958084 49.793941 188.002014 77.095123 189.981186 113.665161 212.997299 393.75766 215.995163 92.425987 231.009125 127.069626 242.013046 311.728119 244.010025 42.360374 246.043961 56.978722 248.038513 56.151497 259.038849 87.562843 269.058868 34.694126 287.062286 80.851082 287.071655 1364.344971 315.102112 1217.179443 END IONS BEGIN IONS TITLE=CCMSLIB00016266516 PEPMASS=625.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BISNAFIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CNCCNCC(C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O INCHI=InChI=1S/C32H28N6O8/c1-17(35-29(39)23-7-3-5-19-11-21(37(43)44)13-25(27(19)23)31(35)41)15-33-9-10-34-16-18(2)36-30(40)24-8-4-6-20-12-22(38(45)46)14-26(28(20)24)32(36)42/h3-8,11-14,17-18,33-34H,9-10,15-16H2,1-2H3 INCHIAUX=PXBZKHOQHTVCSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266516 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266516 SCANS=2592 80.948067 20.629581 144.922653 15.342089 225.026138 24.717768 225.032303 31.04529 282.085663 68.999672 283.071014 2128.072754 284.067963 25.193304 326.107025 22.374985 326.115173 337.053925 327.111328 64.321121 607.192566 71.296631 625.201111 20.155762 625.206665 37.356422 END IONS BEGIN IONS TITLE=CCMSLIB00016266517 PEPMASS=316.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clonazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)N1 INCHI=InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) INCHIAUX=DGBIGWXXNGSACT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266517 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266517 SCANS=2593 79.041656 54.475536 93.057472 56.554859 103.04277 108.793396 104.049774 229.637421 120.044922 58.069107 125.012314 89.731194 129.044922 269.407471 133.050995 84.107155 138.010635 101.931595 151.052597 145.4478 158.048035 231.878403 165.070465 68.212822 167.072006 78.15361 176.047302 86.027977 178.063797 65.053802 179.07283 325.898529 187.025604 39.683018 190.065323 252.680847 193.088028 49.045624 195.09079 21.434025 205.079315 91.718491 206.083969 209.186813 207.090942 452.434937 208.071808 45.946289 214.043228 445.452332 223.087311 272.352783 230.037445 54.30109 241.051056 268.171082 241.060806 53.633137 245.046509 65.380585 251.083542 136.873535 269.04715 320.318329 270.055542 8328.296875 270.074341 90.384193 271.052338 22.646204 271.065643 15.235863 272.044861 73.103699 272.089172 15.980891 285.038635 78.195656 288.05484 98.281281 302.044617 53.450558 316.048035 2851.343262 316.066711 127.051468 END IONS BEGIN IONS TITLE=CCMSLIB00016266518 PEPMASS=312.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Val-pro-pro [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22) INCHIAUX=DOFAQXCYFQKSHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266518 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266518 SCANS=2594 55.054035 219.084793 68.050056 31.866564 70.065216 2821.785889 70.074211 53.712032 72.080925 695.086731 98.05896 75.155937 116.070717 210.266693 126.057182 27.700459 169.13501 38.904667 213.118271 22.606134 213.124512 355.511658 END IONS BEGIN IONS TITLE=CCMSLIB00016266519 PEPMASS=452.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LX7101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266519 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266519 SCANS=2595 67.055031 200.708771 68.050003 191.376114 69.070419 208.727676 72.024963 108.56514 72.044411 6490.681152 72.050262 85.291733 77.0382 187.319366 79.054451 148.747787 81.056946 367.073792 81.068367 25.31444 84.079933 246.885849 93.056839 143.304306 94.065155 285.453156 95.049683 321.857788 95.951256 65.723457 96.080658 4563.701172 97.077774 122.973442 106.065544 283.473602 112.073921 63.968239 121.063065 17.115839 124.076042 135.812469 132.055817 897.596069 134.070267 110.565178 146.06842 25.826464 147.077591 66.37072 148.073364 423.777985 149.082001 1736.30542 161.08223 6535.874023 161.09938 56.859264 175.096756 39.466797 181.097244 1908.011475 187.09816 293.21814 193.097504 87.551743 199.096115 171.617996 213.112488 1183.761841 214.11087 57.748978 215.129501 2963.365479 225.112885 262.805298 227.128799 1689.95752 227.139435 129.048904 229.144104 332.248535 231.112671 108.967583 243.124237 8804.602539 243.897232 16.365322 244.060776 12.590055 244.123383 398.82135 244.155701 4697.717285 244.175217 33.088261 254.140564 488.788788 272.150391 7756.387695 272.168884 86.653984 276.032288 18.314512 423.216522 571.980774 435.213623 846.292725 435.230316 102.292023 452.239685 1726.036499 END IONS BEGIN IONS TITLE=CCMSLIB00016266520 PEPMASS=507.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefditoren [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1 INCHI=InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29) INCHIAUX=KMIPKYQIOVAHOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266520 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266520 SCANS=2596 98.006096 125.749275 112.020317 96.529243 125.004105 523.218262 126.01181 915.160583 156.020584 158.574799 163.045288 92.823586 166.031219 281.622284 180.008942 76.57383 182.026764 89.603554 197.04805 450.645233 210.014633 148.29628 213.042389 104.77803 221.022522 80.470757 223.035538 232.922775 241.037872 381.699066 350.028168 109.793861 END IONS BEGIN IONS TITLE=CCMSLIB00016266521 PEPMASS=391.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162913 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCCO INCHI=InChI=1S/C20H20ClFN2O3/c21-14-6-7-18-16(12-14)20(15-4-1-2-5-17(15)22)23(9-11-27-20)13-19(26)24(18)8-3-10-25/h1-2,4-7,12,25H,3,8-11,13H2 INCHIAUX=WHWYGOJYSGHDSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266521 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266521 SCANS=2597 45.033623 34.425217 56.048489 19.088772 68.04982 32.106586 97.043976 16.450449 109.044769 117.414062 117.057594 33.724709 123.024239 173.104782 125.014107 25.712881 130.064194 36.877811 134.047668 12.588751 135.042526 22.806538 136.057373 16.22193 140.026871 88.756363 152.025909 114.07235 154.041748 13.557645 162.033936 18.812681 164.025131 25.662809 166.004135 27.395754 178.043259 18.347317 179.038834 17.919521 180.01886 43.795506 180.056473 10.686462 208.052368 37.502552 211.078125 27.21475 222.071823 15.704773 226.087769 14.859211 236.088837 17.183014 239.112488 15.455268 244.036026 18.721355 245.039078 17.268528 248.066162 13.999551 259.039032 22.670012 260.051758 21.220356 272.065186 39.246742 273.058563 93.152977 274.074677 51.262497 274.080566 18.591036 289.053619 50.268639 290.071014 93.974495 291.049042 26.401726 301.084259 18.688364 301.092468 33.588432 303.091248 13.424345 319.101257 182.587173 321.099213 25.736443 329.085236 212.344147 329.095398 18.303354 333.07663 26.789898 347.095123 390.548645 347.099579 28.462198 349.091492 38.987083 361.113159 20.186083 363.129486 38.148243 373.110718 39.259007 391.122101 1241.06958 391.149536 17.083899 391.154358 12.583426 392.127594 59.551407 393.116089 51.478771 END IONS BEGIN IONS TITLE=CCMSLIB00016266522 PEPMASS=506.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1096708-71-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)c1c(Cl)c(N)ncn1)c1ncc(C(=O)Nc2ncc(Cl)c(C(F)(F)F)c2)s1 INCHI=InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30) INCHIAUX=VWMJHAFYPMOMGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266522 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266522 SCANS=2598 58.995106 1267.364136 100.989876 1132.296875 112.021744 11310.574219 128.001205 745.93103 129.998932 122.266975 138.000107 68.348122 146.012894 144.802826 155.010651 153.491486 155.995514 684.331116 173.022278 1071.528076 174.005768 170.071686 222.989304 192.182053 280.97464 701.113281 334.001648 3591.628418 END IONS BEGIN IONS TITLE=CCMSLIB00016266523 PEPMASS=429.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halobetasol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl INCHI=InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3 INCHIAUX=LEHFPXVYPMWYQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266523 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266523 SCANS=2599 43.017803 112.120781 48.984116 312.157288 65.041283 47.144066 67.053719 48.47501 76.978607 350.758484 77.038681 108.67997 79.054176 73.08284 83.04895 44.098839 91.054504 397.216858 93.070427 288.925659 95.04805 51.034058 103.052917 67.770775 105.070518 180.65625 107.085945 250.111542 111.079628 21.89864 117.07235 160.897537 121.064774 2567.198486 123.060181 86.953186 129.069275 94.586105 131.049454 43.886623 131.085541 100.68351 132.056854 90.920921 133.003662 90.472008 133.100189 65.554306 135.080429 279.870361 139.055176 205.484131 141.071075 36.711731 143.024551 63.755264 143.083313 73.793671 145.062973 208.544464 145.099945 212.701614 147.081146 129.872635 149.096497 109.081413 151.091934 42.789726 157.065659 118.057709 159.079575 322.208588 161.095322 149.288727 169.064941 154.507767 171.054794 39.676647 171.079987 202.800919 173.09584 229.009842 179.085815 123.38549 181.102432 56.837345 183.056549 56.34 185.070511 30.958185 185.094833 108.75515 189.073807 67.303612 189.105286 57.777428 197.097122 173.479263 199.111954 77.082985 209.070877 81.182373 209.09404 131.383423 211.110931 124.852364 212.133255 28.729284 219.114044 72.641846 221.095581 55.94558 223.110794 140.429764 225.126938 227.718277 235.114517 154.987518 237.126984 169.681091 239.144104 199.62439 250.136734 37.505692 251.104935 64.833725 251.141907 76.977013 253.12146 406.090912 258.103912 16.310587 261.128235 230.195724 274.135071 99.591713 275.143005 184.041107 276.152283 339.422119 279.138336 171.640442 281.13092 29.861609 294.161652 37.071018 296.155701 30.655466 299.119446 41.380566 299.146088 81.025078 307.172577 74.520668 317.148987 60.522175 325.136902 51.975811 327.114014 59.82605 353.130737 142.732361 END IONS BEGIN IONS TITLE=CCMSLIB00016266524 PEPMASS=505.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pnu-103017 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1 INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2 INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266524 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266524 SCANS=2600 43.018589 209.967987 53.002285 74.645767 55.01812 231.278809 55.054543 348.448975 67.053993 874.570312 69.033638 63.376488 69.069527 106.714188 77.039032 162.013611 78.046677 429.671082 79.054443 1847.256226 81.033745 146.457809 81.069763 767.807861 83.013214 381.807922 83.04863 101.017029 83.086555 54.000141 91.054169 308.928772 93.057465 65.092094 93.069695 771.903137 95.015274 70.621346 95.049278 420.556122 95.085068 185.357727 97.028259 256.548248 99.008354 111.619354 105.056396 193.240952 105.069069 361.128998 107.013237 67.753105 107.049675 57.515945 107.085487 677.937744 109.028496 511.39621 109.065643 96.142868 109.100739 379.493683 111.045303 216.787521 111.051483 79.356201 113.024307 330.026184 115.053787 133.990265 116.061958 269.836548 117.069321 624.229065 119.048103 89.297348 119.088409 144.220139 120.043457 80.715752 121.028915 108.869858 121.065506 84.738358 121.102997 98.670029 123.044281 446.171875 123.080452 95.474915 125.023628 143.936462 127.038338 59.120705 127.054207 293.97699 129.069199 162.468536 130.065384 701.003113 131.085129 225.798477 132.080429 1849.428589 133.053604 113.228096 133.063736 153.612152 133.100647 257.271729 135.081284 573.746277 137.022705 538.350891 139.03949 408.066193 142.076462 62.594978 143.072861 307.752777 143.089188 77.346741 144.081177 2640.243896 145.051544 772.458313 145.067551 114.663414 147.078934 123.887161 151.039398 124.908226 153.052551 61.259773 153.09111 2244.672363 153.103043 61.849213 155.060486 98.581535 156.080399 279.040436 157.089722 421.678284 158.059692 225.474823 158.09758 197.282547 158.101288 87.08503 159.06778 625.133728 161.096756 176.454391 168.0811 107.092697 170.060989 57.792816 171.030319 226.702972 171.067474 92.033508 171.103043 71.165932 172.074951 533.045532 174.091095 71.152298 179.106323 635.90686 180.080597 66.949074 184.076294 176.547134 184.088821 111.581551 185.084213 706.580139 186.056015 129.464676 187.098846 2955.608887 189.093246 86.269325 192.066971 54.154354 195.1017 3288.703613 196.074692 106.768478 198.052353 106.287994 199.095642 81.440605 200.070496 125.431656 205.122986 79.502708 207.101608 8124.135742 207.110733 123.687202 210.089142 92.030464 212.109329 57.745937 213.07843 4097.007324 219.137222 88.286133 221.11673 909.023438 224.106964 131.330872 233.116257 1225.84668 240.103714 211.142761 246.131332 59.336224 247.131485 514.689514 250.121506 122.126419 264.138 112.207611 268.098663 140.297165 269.102203 140.958084 271.049042 139.021805 271.055389 178.934555 281.115509 121.370682 282.147858 140.636398 285.060638 77.237846 285.069885 338.723907 292.132111 76.048759 293.179565 113.412346 296.126465 193.597549 296.165009 205.197678 297.145355 93.701569 310.144531 1805.425781 311.050842 98.924454 311.086945 53.920887 311.184723 100.045013 321.171326 275.204773 324.15921 986.879944 337.025879 252.364441 338.175018 102.813759 339.184845 1127.755493 339.199738 53.116646 355.037628 146.194382 379.075104 632.300293 435.137695 78.933777 463.132477 980.970459 469.172943 64.278915 505.17923 2035.672974 END IONS BEGIN IONS TITLE=CCMSLIB00016266525 PEPMASS=518.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TECLOZAN [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3 INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266525 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266525 SCANS=2601 42.396656 11.0 57.017574 11.0 59.452885 11.0 62.999943 209.0 72.056961 108.0 77.03981 102.0 78.045265 108.0 82.944176 52.0 90.011749 290.0 91.053596 136.226898 91.05751 277.773102 104.06218 2071.436279 105.049057 104.0 105.081253 20.0 109.953575 80.0 110.136452 11.0 116.048599 147.0 116.583862 12.0 117.069542 312.0 118.005264 241.0 118.041718 104.0 118.150948 26.0 119.087334 269.0 120.0019 65.0 121.394363 11.0 128.062698 82.0 128.341904 22.0 129.070587 626.0 129.518906 39.0 131.044479 71.0 131.073242 89.0 131.519562 43.0 132.080551 515.0 138.024399 509.0 140.019073 132.0 144.080811 704.540283 145.052139 2487.643066 145.854752 21.0 146.004639 28.0 146.08815 29.0 146.096039 988.0 147.08075 109.0 147.086472 63.0 148.621902 42.0 155.534042 71.0 156.079041 88.0 173.084213 1621.0 173.093369 106.0 179.503555 28.0 185.083344 772.0 186.090683 846.0 186.435394 17.0 191.130295 3007.634521 191.140274 263.788696 192.057129 172.0 192.351074 41.0 192.786972 38.0 193.026932 49.0 220.05278 458.0 221.275818 48.0 222.040451 64.0 222.16684 42.0 227.996231 124.0 230.033142 114.0 255.50145 49.0 255.953537 57.0 255.963593 103.0 256.028961 13278.185547 256.041626 303.727264 256.086731 56.0 256.154602 38.0 256.486511 11.0 257.050323 116.0 257.213959 22.0 257.287018 36.0 257.536469 34.0 258.010559 49.0 258.026093 3566.397949 258.141754 37.0 258.283081 57.0 260.996033 27.0 263.585449 33.0 302.057556 102.0 302.071472 2166.215332 302.196777 25.0 303.079315 64.0 304.064087 290.070587 304.073029 169.0 304.094574 36.0 304.903076 27.0 334.100494 11.0 358.813873 22.0 415.553345 104.0 520.333252 11.0 631.29303 11.0 744.717468 11.0 802.937317 11.0 1159.998535 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266526 PEPMASS=501.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TECLOZAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3 INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266526 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266526 SCANS=2602 27.454733 11.0 47.855106 79.0 47.887707 13.0 54.034664 92.0 75.995682 98.0 76.975029 11.0 79.053055 106.0 82.944176 88.0 84.941437 58.0 89.038361 112.0 92.057175 79.0 95.793854 70.0 104.061714 929.0 105.034569 11.0 111.95369 91.0 115.055878 88.0 116.048599 213.0 116.475357 30.0 117.069458 373.0 118.000763 124.0 118.065605 104.0 119.086624 102.0 128.060928 95.0 128.078705 112.0 129.056381 117.0 129.069427 428.0 131.046997 145.0 131.075043 92.0 132.080795 549.0 136.094025 12.0 138.023865 617.19104 139.965179 62.0 140.019073 194.0 141.960419 87.0 144.080994 391.0 145.053207 2454.574463 145.064865 73.0 145.08609 475.0 146.909378 50.0 146.966492 11.0 147.081726 209.0 157.089218 106.0 172.074112 123.0 173.082474 1038.0 173.533783 38.0 184.073257 218.0 185.082336 642.0 185.876099 44.0 186.093201 355.128906 189.127808 101.0 191.130402 2632.421631 192.150726 12.0 192.540634 26.0 193.029114 95.0 193.631836 11.0 194.056046 98.0 219.964767 56.0 220.046295 61.0 220.053299 103.0 220.976868 93.0 221.061325 232.0 224.060043 64.0 229.995026 41.0 238.019333 78.0 256.028625 8324.37793 256.049042 31.0 256.398499 22.0 257.098114 49.0 258.024353 2303.244385 258.042816 117.0 258.134186 11.0 260.021515 174.0 261.371704 28.0 302.063019 128.0 302.072388 399.0 304.066223 218.0 321.734894 11.0 450.5271 42.0 792.06189 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266527 PEPMASS=312.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLOPIPAZAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(=C2c3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C19H18ClNO/c1-21-10-8-13(9-11-21)19-15-4-2-3-5-17(15)22-18-7-6-14(20)12-16(18)19/h2-7,12H,8-11H2,1H3 INCHIAUX=QUXRAOQDUJFWIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266527 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266527 SCANS=2603 42.03476 128.69838 44.050243 330.302673 55.04195 80.631897 55.054867 101.761093 58.065445 612.049805 67.041374 103.410019 68.049973 568.026001 70.065643 742.756592 77.038567 136.213531 79.053993 307.590942 80.050255 107.732773 81.056877 865.51062 82.065247 7552.866699 82.076408 67.072144 84.081329 99.733627 94.065056 212.418503 96.031143 58.337902 96.080833 11829.055664 96.090492 98.634186 96.093391 81.802071 97.030258 17.724295 97.082382 60.123783 97.095268 227.568481 97.102234 51.522945 138.992676 50.38583 165.06897 120.621246 191.084351 58.043392 194.074875 63.809296 201.04895 32.026745 205.065552 523.729248 205.102936 40.97961 215.025528 4564.765137 215.034454 17.426825 218.073471 44.67186 219.07959 113.996643 228.034332 278.519836 230.027405 70.871384 232.087723 47.607849 233.098541 36.633881 239.022583 38.229286 255.059631 148.187622 269.072906 214.774963 312.104095 21.453114 312.115173 1746.371948 312.127502 76.088837 END IONS BEGIN IONS TITLE=CCMSLIB00016266528 PEPMASS=394.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WR99210 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl INCHI=InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21) INCHIAUX=MJZJYWCQPMNPRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266528 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266528 SCANS=2604 37.834267 27.732044 38.016834 20.785515 39.022991 127.851067 41.039082 125.894127 42.034801 149.547211 43.018726 93.006981 43.029823 704.765625 44.04916 37.471992 54.034031 32.764313 55.029324 34.050983 56.04995 1314.262939 56.060066 22.642759 57.033955 32.638077 57.046028 63.424976 58.018139 21.701488 58.040363 1314.741455 58.046082 34.222321 58.06543 3630.641846 58.072418 18.302719 58.358719 13.70941 67.028137 37.217785 68.024498 429.749603 70.039825 71.794174 71.024048 73.824753 71.060783 59.346485 72.044487 343.488495 73.078758 21.768015 74.0597 167.035889 75.043205 135.49762 81.044815 51.327534 82.03933 47.110378 82.052818 117.953819 83.035759 345.733093 83.060272 1110.808472 84.018913 108.71624 84.05394 74.685295 84.070724 40.639629 85.05114 1239.540527 86.034912 500.325806 96.056824 22.193699 97.051422 42.900299 97.065369 48.423656 98.070343 333.516083 99.055016 255.599411 100.037964 184.674911 101.046173 352.267731 109.064445 45.97945 111.065956 68.970703 114.090996 65.982628 116.081444 123.291687 123.066032 207.787903 124.050797 64.068977 125.083031 109.126465 125.096642 47.07745 126.076988 2303.046387 126.084595 47.935192 131.050369 113.437088 134.958054 54.418167 140.094452 231.878067 141.077469 610.583008 142.072235 192.10231 144.959335 34.395123 145.96843 225.814285 157.096603 79.792267 160.9552 23.701872 162.972839 55.486591 165.010269 92.212212 166.920654 372.46759 167.028595 56.267349 168.91922 142.868103 172.967209 57.215614 175.9673 32.057896 180.939682 48.893318 184.119797 65.297325 186.971497 154.851913 186.995834 60.49649 194.914215 162.464554 196.915192 49.566925 199.980164 88.314857 201.99437 583.733459 203.991119 214.331894 208.932678 959.329285 210.929886 224.944519 217.985947 24.592728 217.992416 115.683777 218.000687 22.257381 223.945648 52.980568 234.949005 17.388239 236.938599 81.669518 236.963623 558.994934 238.932755 40.068047 238.962082 230.328186 245.988983 30.73617 261.930389 62.281258 278.959961 106.762901 278.965698 11.434632 280.958832 35.800499 294.981689 82.48494 296.978119 17.13415 311.998474 50.475132 312.007782 646.582214 314.00473 190.351379 337.001465 1206.239502 337.022614 22.660524 339.000275 665.402588 352.035248 38.196629 354.035553 146.805405 377.026367 78.123245 377.038818 16.230366 379.026978 142.766296 394.060944 541.085632 396.055573 199.076981 396.082794 38.144096 END IONS BEGIN IONS TITLE=CCMSLIB00016266529 PEPMASS=300.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163146 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CC(c2ccc(C3=CCNCC3)cc2)=NO1 INCHI=InChI=1S/C17H21N3O2/c1-12(21)19-11-16-10-17(20-22-16)15-4-2-13(3-5-15)14-6-8-18-9-7-14/h2-6,16,18H,7-11H2,1H3,(H,19,21) INCHIAUX=XDMNFNASOFRHQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266529 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266529 SCANS=2605 43.018669 121.978798 43.022663 107.843407 54.034031 102.691689 56.049812 6552.572266 60.044884 1559.800903 60.052258 85.380089 77.037834 89.2659 81.044609 604.555054 89.040916 161.877655 91.054535 814.562744 98.060509 209.745544 115.053719 1456.471191 116.049141 1555.395264 117.06987 2989.85791 117.082916 108.114189 127.054771 502.761871 128.061813 2097.509521 129.071716 163.269196 130.065552 290.132477 132.08107 113.029366 143.073044 125.417618 143.086227 217.285522 144.080963 2268.828369 155.060333 129.05545 158.083359 248.272476 170.096603 1690.856934 172.249298 16.172922 182.081879 81.2659 184.110367 143.771622 194.097534 296.639526 196.098236 87.316475 210.115494 152.577499 211.123383 7491.015625 211.142288 123.631386 229.133347 1078.468384 END IONS BEGIN IONS TITLE=CCMSLIB00016266530 PEPMASS=460.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL425690 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2 INCHI=InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34) INCHIAUX=WQUZPRFCWILZJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266530 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266530 SCANS=2606 78.033394 51.634739 104.049042 90.765724 120.043892 72.79084 129.045135 127.198128 130.065399 109.126259 131.059616 38.280804 143.061813 33.200897 156.055939 128.845383 158.059082 95.422005 168.06601 36.867195 194.074112 46.408783 260.10733 60.537533 276.099182 48.191811 278.113708 21.691576 288.101715 601.632507 297.107727 18.740154 297.115692 187.799835 313.108398 53.296509 340.061127 20.939709 340.097412 41.829823 340.118927 6865.655762 340.132172 50.82666 340.142609 19.767258 341.132233 113.021515 460.171967 34.744205 460.178223 16.348509 END IONS BEGIN IONS TITLE=CCMSLIB00016266531 PEPMASS=523.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TECLOZAN [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3 INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266531 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266531 SCANS=2607 64.996216 130.0 75.209694 11.0 105.070656 119.0 105.226875 11.0 110.069565 11.0 140.021729 65.0 155.995575 11.0 158.058029 49.0 163.109207 90.0 173.083969 116.0 176.063889 145.0 186.080627 82.0 186.095627 12.0 186.114914 37.0 188.770508 11.0 191.127777 70.0 233.760834 11.0 251.126038 131.0 256.029999 653.567566 256.058167 77.0 266.097015 88.0 280.122284 97.0 302.069885 501.495148 303.658295 20.0 304.067963 308.0 304.181274 12.0 311.139923 53.0 346.979065 11.0 387.005066 97.0 395.09256 59.0 396.092163 86.0 401.099792 79.0 420.072418 73.0 453.110046 42.0 459.073792 87.0 465.134094 80.0 471.411469 11.0 506.637787 11.0 514.95813 11.0 520.246521 11.0 523.069397 888.141602 523.288818 107.0 525.060852 544.934326 525.108337 61.0 560.90448 11.0 618.447144 11.0 627.211487 11.0 639.067383 11.0 1036.122192 11.0 1257.485962 11.0 1267.374512 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266532 PEPMASS=392.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abiraterone acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cnccc4)=CCC32)C1 INCHI=InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3 INCHIAUX=UVIQSJCZCSLXRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266532 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266532 SCANS=2608 67.054214 272.079987 79.054214 124.119987 81.054543 102.520004 81.071083 329.47998 91.054329 464.160248 92.048149 289.720154 93.057762 500.639557 104.050072 202.679993 105.07019 545.74469 106.064445 277.999969 107.086044 246.080048 117.055725 170.080048 117.06913 294.32016 118.065369 473.079895 120.077682 124.439987 128.063431 146.480057 129.06662 171.919998 130.064667 263.760071 131.086075 137.399979 132.081741 261.92749 133.099686 153.320053 134.096512 165.160049 141.070007 156.240036 142.065582 137.839966 143.07254 782.279846 143.08577 301.240051 145.091339 93.879951 145.100845 503.675354 146.095245 182.240067 153.069794 192.599991 156.080093 4484.306152 157.020081 76.879967 159.101349 429.520142 160.120483 43.199986 170.096008 1550.178223 172.111725 721.691711 182.096848 265.439911 196.112045 476.480164 210.127518 85.280006 212.139481 238.880127 302.19046 477.861603 316.209808 513.346069 318.215607 155.000031 332.237396 52253.726562 332.258698 450.743622 332.906342 17.639997 333.815369 31.639997 335.051666 23.600004 376.228394 191.240051 392.049744 27.680014 392.259155 75672.171875 392.282379 1306.000244 392.44516 35.759987 392.835724 23.320009 392.8479 59.200031 393.210938 56.359993 393.295044 33.879974 393.54425 41.03997 393.687592 29.47998 393.739105 43.600006 393.919159 53.221931 393.965729 81.458237 394.074097 31.520008 394.28186 151.520035 394.694794 25.120001 394.794281 49.120003 394.988159 29.039993 395.5672 20.160006 END IONS BEGIN IONS TITLE=CCMSLIB00016266534 PEPMASS=304.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Laurocapram [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCN1CCCCCC1=O INCHI=InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3 INCHIAUX=AXTGDCSMTYGJND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266534 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266534 SCANS=2610 20.965269 11.0 24.95619 11.0 36.186878 11.0 41.756317 11.0 58.751911 11.0 58.79044 11.0 68.044724 11.0 82.636131 11.0 85.098488 21.0 107.214615 11.0 109.074921 86.0 127.994133 11.0 129.791489 11.0 225.337463 11.0 233.972198 11.0 261.053467 11.0 270.81134 39.0 332.780243 11.0 374.586731 11.0 439.34848 11.0 608.380066 11.0 670.428406 11.0 679.47052 11.0 899.928284 11.0 964.210266 11.0 1003.362183 11.0 1016.118652 11.0 1087.999268 11.0 1152.739136 11.0 1194.078247 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266535 PEPMASS=443.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=142638-79-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1 INCHI=InChI=1S/C24H34N4O4/c29-22(7-3-4-17-10-12-25-13-11-17)27-16-23(30)28-19(14-24(31)32)9-8-18-15-26-21-6-2-1-5-20(18)21/h1-2,5-6,15,17,19,25-26H,3-4,7-14,16H2,(H,27,29)(H,28,30)(H,31,32) INCHIAUX=CEYGRENFNCKRRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266535 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266535 SCANS=2611 42.044189 130.094101 43.027847 60.621944 44.059368 553.51001 53.047073 181.215942 55.061459 310.358093 56.056477 2096.555176 67.060165 297.136749 68.054199 310.208771 70.070152 439.467926 75.05928 724.608398 77.041809 23.194298 79.058014 532.569641 80.05368 140.103149 81.037231 441.337311 81.073395 162.159195 82.068275 504.458832 83.089279 63.549355 84.085037 256.608124 91.057182 283.397675 93.059448 91.129417 93.071815 235.526276 94.067482 122.095131 95.087555 146.987839 96.082748 137.888474 97.071083 55.028576 97.10144 104.775162 98.064484 117.73951 105.070152 61.245239 107.087898 215.750809 108.08239 541.374939 109.077446 63.827656 110.098122 1933.834839 112.078056 66.335213 112.113632 202.449661 117.059944 114.019577 118.079857 22.440903 119.086609 130.728699 122.097816 78.873611 124.11393 132.326767 126.091309 194.476685 126.126678 170.043381 130.065842 19977.751953 130.079254 272.749115 136.112503 3426.078613 136.126831 147.44635 137.098434 60.938404 138.128006 1145.7323 144.080322 28.575844 150.125473 111.00872 152.106247 247.000504 153.138687 1140.50061 153.144196 50.309296 154.122681 10980.017578 154.208664 21.269247 155.588074 42.598869 156.080688 2895.116699 167.07074 16.194477 167.1539 95.036552 168.078888 122.958054 170.097061 691.621277 172.076508 699.93689 172.111969 1286.905396 172.133194 885.638611 173.093521 139.989883 173.108597 229.230469 180.081604 244.002075 183.067032 192.443649 183.091934 64.674202 183.149536 1481.775269 183.163544 32.595791 189.137726 1400.090454 198.091049 9295.93457 198.10318 55.993877 198.110504 111.142792 199.103577 164.021347 210.159668 698.181274 211.12291 93.839279 211.144135 5092.680664 215.117096 79.67907 216.102386 571.119934 228.169846 1149.194092 229.153229 543.998535 233.128021 4344.062012 233.144211 33.595699 255.113678 424.60379 272.14032 379.165833 273.121918 100.193596 290.150024 2997.602051 292.167725 65.318436 396.231262 71.613007 425.255463 1478.103516 441.24472 16.593805 443.26474 14738.859375 443.291382 92.911011 443.335876 17.442465 444.625427 18.841986 END IONS BEGIN IONS TITLE=CCMSLIB00016266536 PEPMASS=441.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TIOSPIRONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2 INCHIAUX=ZFZPJDFBJFHYIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266536 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266536 SCANS=2612 43.064018 64.730034 44.059589 178.781036 55.061375 648.264038 56.056393 413.461548 60.050648 196.735596 67.059341 941.396729 67.06514 75.401276 68.054268 136.13652 69.074867 85.060249 70.070755 251.209671 70.203682 31.530128 72.049721 56.954525 72.085358 1204.559937 79.057961 318.164001 80.053032 67.959518 81.073441 3267.424561 82.054985 49.761379 83.065681 31.953064 83.088333 98.433914 84.048553 54.180107 84.058632 13.928609 84.070465 71.698341 84.084679 189.254776 91.057098 54.55138 93.070976 81.302277 95.051598 97.124565 95.087852 3278.625 96.082268 257.822052 97.104691 212.548874 98.062202 447.359283 98.079231 44.012737 98.098175 3341.432617 103.041878 42.063023 104.052368 48.398571 106.066658 126.810371 107.086975 307.459595 109.012527 143.783829 109.066345 4873.826172 109.082901 48.468517 109.102356 2966.658447 109.109116 52.81913 109.116776 92.757881 110.097282 156.771439 114.091431 89.968803 122.097816 139.788818 123.027351 80.046898 123.081505 1968.43396 123.094009 25.34322 124.111908 446.593079 126.091431 382.695923 134.007523 175.2491 135.027145 82.665886 135.080353 103.404022 136.022278 511.156769 140.107559 1501.339233 143.058472 41.742908 145.076141 37.001621 149.026718 81.61441 150.026123 72.08374 150.03717 350.467255 150.090958 190.885696 151.075394 138.46521 152.107132 3924.797363 152.121414 42.590614 161.027039 25.606283 163.032639 148.212723 165.048859 29.593678 168.102097 1957.65564 169.12149 15.498652 176.042084 84.424248 177.047882 7701.128418 177.064545 147.121567 177.079987 41.933899 179.042679 115.717506 180.102707 1596.999268 198.111938 78.181999 203.062958 465.973572 205.079315 929.888184 205.47728 14.561651 217.067856 57.240585 220.089081 321.998322 222.148483 3632.698486 222.164871 52.141754 223.156799 98.655342 232.091019 41.510536 251.177841 18.213242 265.184937 31.688782 265.19162 2248.384521 265.216583 17.498575 266.187683 72.602386 274.137299 464.302765 275.147644 51.111797 291.201141 88.719582 291.206879 66.619835 292.216034 43.565651 396.173889 48.87389 439.217285 523.049316 440.944855 16.097612 441.181244 14.516443 441.199585 40.988586 441.231506 28274.019531 441.255798 170.062881 441.951965 29.741375 442.270538 10.696289 442.600922 16.603884 442.633942 17.697464 442.938782 11.93661 442.962921 18.716497 442.997498 28.278818 443.121613 12.216261 443.213196 26.053543 443.238647 22.665451 443.279755 26.603765 445.367126 11.749489 817.414612 13.196564 END IONS BEGIN IONS TITLE=CCMSLIB00016266537 PEPMASS=358.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL566374 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1 INCHI=InChI=1S/C17H16FN5OS/c1-3-19-15-8-13(20-10-21-15)14-9-25-17(22-14)23(2)16(24)11-4-6-12(18)7-5-11/h4-10H,3H2,1-2H3,(H,19,20,21) INCHIAUX=VIMZQOMKOLTMJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266537 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266537 SCANS=2613 74.019493 440.23587 75.027229 1874.370483 93.034912 124.682518 95.031303 21017.080078 95.038132 96.645309 95.043823 246.105118 95.31459 22.040312 95.601387 19.854443 95.975021 34.506531 96.039665 80.271065 96.172668 17.120886 98.864761 13.880013 109.047386 266.904999 113.040939 2421.273193 122.934158 22.452755 123.014084 17.210695 123.024826 80693.070312 123.036766 8229.874023 123.335594 18.828728 123.347015 52.775238 123.623459 12.395323 123.733604 12.871359 123.757538 38.180157 123.815094 27.454611 123.957306 17.001049 123.967003 16.061554 124.014221 33.381416 124.17868 13.686365 124.555244 27.038494 124.591652 14.185788 136.056381 10073.676758 136.068863 38.657413 148.085754 123.309814 149.081039 126.834732 179.038818 76.941467 196.054764 196.711502 234.080292 873.739258 257.117523 287.052826 283.098389 139.505203 285.115997 41.472267 299.078003 90.828949 317.087097 886.290222 326.088867 70.069443 358.114044 9617.038086 END IONS BEGIN IONS TITLE=CCMSLIB00016266539 PEPMASS=534.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Litronesib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266539 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266539 SCANS=2615 67.044548 129.312012 95.072006 61.398926 126.032043 510.276764 198.113861 72.492599 208.128494 41.334583 255.127106 29.449221 256.141815 107.374695 256.148773 29.667458 279.122833 47.14872 281.130585 55.224102 281.136963 342.26004 359.111298 46.72044 416.171875 103.779716 END IONS BEGIN IONS TITLE=CCMSLIB00016266540 PEPMASS=512.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Litronesib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266540 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266540 SCANS=2616 21.567383 46.308826 37.018963 48.945099 39.034306 103.551811 41.04705 84.280937 42.044422 86.538582 44.059444 779.418579 45.055256 43.954807 51.731571 31.125059 57.023754 69.92086 57.034817 30.065197 57.076794 17804.623047 57.0844 94.346375 57.087212 29.364437 57.297306 18.922977 57.620293 46.51342 57.673588 14.452425 57.704174 17.141651 57.766571 11.494751 57.897099 15.108063 58.071899 3432.151611 59.001514 38.490593 59.161781 21.361366 59.7598 18.040003 59.996647 99.503975 72.085434 1739.077148 72.095146 42.409069 73.093178 594.395874 77.020592 145.996262 79.060791 34.561882 81.047287 11.389889 84.082878 41.812572 85.067986 556.87793 85.091621 31.380033 89.019234 214.140137 91.057571 133.931396 93.058914 99.452805 99.09523 101.52906 100.076454 91.671211 101.043427 264.162537 102.093575 753.029907 102.114777 39.908993 103.055962 166.487701 104.051125 591.500793 106.054565 13.261388 106.066719 2336.379395 106.074188 76.57637 116.05043 258.310028 118.065826 1079.091553 128.108292 55.279812 130.065338 186.807083 131.062805 333.16861 132.080261 344.757416 133.076569 12102.712891 133.08783 72.935623 133.094421 23.101257 134.096085 61.444485 136.033936 45.517036 136.043015 2605.083984 138.036957 78.746101 138.059158 2010.94519 140.054871 83.089241 142.065399 123.590492 144.081161 545.841614 145.075974 404.732269 145.087982 35.430515 147.092133 89.612274 148.021393 88.523041 149.030182 504.082825 156.112396 64.19249 156.138123 1249.091431 158.08493 114.418762 159.080048 137.943665 159.090012 379.347595 160.06572 209.077118 161.071976 4532.619629 161.084412 111.837486 164.036835 41.518723 170.096252 65.08252 172.113068 398.757874 173.107147 1146.004883 174.067047 31.298334 174.092773 60.251183 175.035385 47.035042 175.096207 157.818649 186.117569 77.591949 187.123306 776.277893 188.088455 45.412968 188.129333 870.299438 189.13588 106.300812 190.04364 1981.986938 191.039001 109.164627 191.256012 16.346231 192.059067 1513.7229 194.055084 48.716381 202.121292 120.625572 205.157898 175.429916 207.07135 78.825264 215.119339 62.533646 217.135239 107.21804 218.03891 53.289658 219.907959 13.430343 220.100708 7036.286621 225.070755 117.260849 232.145248 40.923164 233.149628 38.952099 234.157715 63.361172 245.130798 137.5242 251.086166 281.267212 254.108185 63.941307 257.14212 343.891785 258.147614 1497.053955 260.154175 20.561247 262.099548 43.04121 263.102966 68.619438 268.110626 1014.478149 269.119781 272.838013 274.100891 1897.01123 276.275452 18.260698 277.123199 133.478165 291.127625 1287.575073 293.108093 67.731079 293.14682 44.213806 302.114197 52.526772 327.090759 135.677963 327.098694 340.456604 349.131134 17.585964 360.168915 66.588913 361.179352 77.579788 375.186218 83.007111 376.195709 1176.504272 378.184784 46.011162 428.168365 50.556793 428.180725 271.645447 512.233521 58.934227 END IONS BEGIN IONS TITLE=CCMSLIB00016266541 PEPMASS=416.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161202 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1 INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3 INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266541 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266541 SCANS=2617 44.059841 162.968613 56.056427 200.520554 72.085243 144.276443 84.083717 6471.786621 95.086273 98.660767 112.076744 9542.645508 112.112045 187.885468 140.107437 21823.503906 140.117554 349.99173 277.083252 202.499054 416.182678 1607.877075 END IONS BEGIN IONS TITLE=CCMSLIB00016266542 PEPMASS=432.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161202 [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1 INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3 INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266542 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266542 SCANS=2618 21.816307 11.0 24.525043 11.0 29.501692 11.0 42.571823 11.0 43.905575 11.0 57.453495 11.0 58.026207 11.0 69.075401 86.0 69.453094 11.0 83.707687 11.0 90.812309 11.0 100.101746 11.0 112.080292 11.0 123.078545 52.0 140.107697 105.0 142.000946 11.0 151.427811 11.0 155.067398 11.0 252.771545 11.0 319.16449 11.0 322.630737 11.0 334.955902 21.0 345.453949 11.0 360.597534 11.0 450.739929 11.0 451.714111 11.0 575.346985 11.0 611.692749 11.0 619.236206 11.0 637.5354 11.0 742.396667 11.0 791.188477 11.0 834.476868 11.0 844.744019 11.0 880.222656 11.0 894.502075 11.0 896.588989 11.0 1092.108032 11.0 1114.52124 11.0 1215.94165 11.0 1294.397949 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266543 PEPMASS=394.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161202 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1 INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3 INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266543 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266543 SCANS=2619 44.059093 520.547485 51.030758 112.197784 55.061272 243.386078 56.056343 1509.336426 69.074677 130.362869 70.07016 390.637146 77.042351 570.924072 82.067879 514.378174 83.053001 112.811707 84.083984 34914.953125 84.094337 464.678619 84.349731 25.511604 85.081177 136.106857 92.110779 67.320679 96.082764 401.264771 103.056229 332.062775 105.035416 4496.542969 105.045753 64.01635 112.07692 45814.441406 112.089699 346.724701 112.113503 559.799561 112.212769 29.976793 112.392349 14.488397 113.090942 80.1213 114.09201 88.802216 131.049744 692.320374 140.084366 79.541672 140.107452 73624.023438 140.121567 301.828064 140.452652 22.567509 140.609055 41.102322 141.016174 23.227848 141.094864 47.237709 141.101624 194.448853 141.292328 31.039557 141.410645 65.038673 158.117462 7821.210449 166.077484 102.046417 194.075104 278.920898 209.094513 781.298035 END IONS BEGIN IONS TITLE=CCMSLIB00016266544 PEPMASS=330.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162813 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2C)c1 INCHI=InChI=1S/C19H20ClNO2/c1-13(2)10-11-23-18-12-15(8-9-17(18)20)21-19(22)16-7-5-4-6-14(16)3/h4-10,12H,11H2,1-3H3,(H,21,22) INCHIAUX=YCPAVCDAJBAGOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266544 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266544 SCANS=2620 41.049339 302.450165 65.04361 224.817322 69.07489 534.924194 91.056633 4568.666504 93.0718 115.616608 119.050133 6266.015625 119.061966 138.659241 142.006561 235.690613 262.06131 1303.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016266545 PEPMASS=325.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tricetamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C16H24N2O5/c1-6-18(7-2)14(19)10-17-16(20)11-8-12(21-3)15(23-5)13(9-11)22-4/h8-9H,6-7,10H2,1-5H3,(H,17,20) INCHIAUX=NLRFFZRHTICQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266545 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266545 SCANS=2621 46.065987 206.268921 50.015465 126.401703 51.022339 102.674751 53.038815 1390.608765 64.030655 56.826328 65.03891 542.532593 67.05529 278.986328 68.026054 62.167522 68.998192 121.313347 69.033463 187.907074 69.449539 35.611214 71.049507 67.595467 72.081276 123.617012 74.096519 6598.607422 74.101616 197.026138 74.110077 80.092857 75.045265 118.687569 75.093475 49.88298 77.038506 4107.877441 77.046799 140.643112 79.017838 139.872223 79.05439 2125.35498 81.033691 4641.727051 81.069618 474.022888 83.048676 86.948761 91.054436 203.318817 92.025902 488.001556 92.029816 46.955345 94.041603 946.853699 96.05735 2742.92627 99.045197 137.978043 104.026688 157.693695 105.033318 332.858521 105.044838 146.681808 106.042168 414.095825 107.013535 601.133057 107.049622 444.806824 109.028618 1329.083984 109.064705 1533.676758 109.074394 55.622761 111.080536 671.40094 113.060127 339.563385 114.090172 40.215168 121.028091 730.817993 122.036827 2093.530273 124.052338 3179.699951 134.035004 307.043549 134.040115 139.973801 137.0233 1826.020874 137.037262 44.968445 137.057785 138.361374 139.075775 2907.088379 151.038727 1109.066895 152.046951 3898.500732 152.057587 41.096653 167.070633 1805.516968 167.086304 70.577995 167.09935 62.397701 195.005127 27.050163 195.051682 91.367928 195.065216 26825.146484 195.081635 119.364395 195.098679 24.429583 195.177887 17.316608 196.020493 35.320713 196.084579 59.025936 252.088699 33.437359 253.091644 67.858551 END IONS BEGIN IONS TITLE=CCMSLIB00016266547 PEPMASS=521.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Antimycin A3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32) INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266547 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266547 SCANS=2623 74.060257 2710.354004 136.039139 66669.648438 146.023636 5225.562988 148.075073 478.001617 191.081467 5014.929688 201.06813 418.988312 237.08699 41271.53125 239.400024 25.66411 265.081726 6051.42334 END IONS BEGIN IONS TITLE=CCMSLIB00016266548 PEPMASS=543.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Antimycin A3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32) INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266548 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266548 SCANS=2624 186.015411 710.58075 243.070755 335.534698 259.069275 203.40332 287.059662 379.027679 380.206146 143.608765 END IONS BEGIN IONS TITLE=CCMSLIB00016266549 PEPMASS=285.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cni H1194 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc(Nc2nc(N)nc(C)c2)cc(C(C)=O)c1 INCHI=InChI=1S/C15H16N4O2/c1-8-4-14(19-15(16)17-8)18-13-6-11(9(2)20)5-12(7-13)10(3)21/h4-7H,1-3H3,(H3,16,17,18,19) INCHIAUX=DGKHVUISKJMDOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266549 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266549 SCANS=2625 40.890862 10.928415 43.02626 6938.084961 65.860474 114.910965 83.062782 1348.788452 136.07637 244.047592 201.103653 1168.703003 201.113693 2910.170898 242.92569 12.785247 243.111771 4576.20166 243.1241 11558.199219 285.134338 34622.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016266550 PEPMASS=379.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)- [CCS=184.492]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2ccccc2ncn1CCOc1ccc(-c2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C22H16F2N2O2/c23-16-7-10-18(20(24)13-16)15-5-8-17(9-6-15)28-12-11-26-14-25-21-4-2-1-3-19(21)22(26)27/h1-10,13-14H,11-12H2 INCHIAUX=DUBSBPFRYLPHDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266550 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266550 SCANS=2626 29.59672 10.585122 43.026276 124.266098 91.056198 568.920105 92.028427 382.440155 92.052147 313.404907 104.052193 1115.91394 118.053436 4927.095703 119.028122 122.383423 119.037476 9750.447266 119.045937 131.819763 127.034737 588.422363 129.045212 2004.003662 130.029373 2183.870117 137.048294 376.712097 146.047607 11557.199219 146.06012 127.543686 147.030121 54.638042 147.055344 26909.740234 147.072968 195.229034 147.588638 10.414878 148.029251 44.117325 148.087036 78.869698 151.035675 146.231659 165.070221 2249.22998 169.045227 470.645538 173.070602 5992.001465 177.052078 861.554932 184.065994 245.290558 185.076462 872.486267 188.04364 1123.962036 189.051468 1908.943726 189.073746 102.107338 190.05188 127.22963 195.059601 507.186218 205.046387 271.444519 205.082382 1839.207764 213.073517 363.213776 215.063782 352.976044 217.053909 153.478302 218.053864 405.286163 233.07753 2730.812012 234.071228 104.669495 379.125061 9685.374023 380.792419 25.148777 END IONS BEGIN IONS TITLE=CCMSLIB00016266551 PEPMASS=320.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=85081-18-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21 INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3 INCHIAUX=WEQLWGNDNRARGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266551 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266551 SCANS=2627 39.032555 77.240082 41.047596 277.009399 43.062237 36.068542 45.042 43.390575 55.060123 491.61795 57.038841 52.487736 67.058372 18.161848 68.053574 199.774887 69.073593 638.660217 77.041763 260.427826 79.057388 310.636749 79.061928 49.885494 81.072929 59.603954 82.066566 96.11235 91.055725 488.334656 93.072006 79.052147 94.066734 50.847019 95.087387 140.377884 96.082466 62.544258 103.055565 304.344269 104.063438 92.493797 105.035965 49.883106 105.07093 801.129883 107.050018 455.409424 108.082657 38.574051 109.066017 56.682747 109.0886 38.678288 112.113647 128.638336 115.054649 101.341537 117.069229 115.829712 118.065399 46.395744 119.049835 164.495285 121.0662 360.280457 123.081253 23.98901 128.062805 121.746445 131.072662 303.375732 133.065735 386.520966 134.060944 38.474716 134.072952 656.915344 135.044266 536.667053 137.059982 71.217201 144.058243 90.986717 144.079803 95.517189 146.072876 166.605499 147.065155 133.288223 148.075531 295.606415 149.059723 476.570099 150.067596 1722.241333 150.127747 44.003674 151.103226 25.06633 156.079239 48.934929 157.087433 189.642181 158.073959 38.557224 159.06694 42.213181 159.080246 97.308479 160.073914 123.564323 160.0867 319.487976 160.09256 53.893261 161.058975 163.255341 163.076141 73.737991 165.090973 4039.202637 168.078476 55.896301 170.096085 60.039589 171.078964 57.45731 172.071838 28.586077 172.088181 105.487808 174.091278 212.343307 175.076019 215.405289 175.109924 41.651867 176.070709 405.301605 177.081009 143.58284 177.090836 521.324463 179.108994 143.337173 184.109802 28.163536 186.090485 106.164993 187.074448 80.460381 189.082184 42.820148 189.091141 272.815247 189.11409 63.867481 190.086014 1057.026855 190.099503 35.43417 191.106796 391.588806 192.101791 1125.530884 193.097794 24.141645 202.095856 79.796951 203.106293 204.935593 205.109543 1184.958862 206.098083 65.957642 214.086044 13.501422 215.093842 87.436142 215.105225 35.646904 215.112717 70.930298 217.121262 60.155151 218.117737 1537.875732 220.133377 399.526764 221.116501 239.984436 229.109985 11.90713 230.117126 575.2948 230.127838 31.699585 230.154541 93.057106 232.134369 93.096924 241.181839 149.314941 244.131348 193.237228 256.170868 52.41095 257.139191 47.989334 257.177673 208.499817 258.146851 86.056526 258.186737 260.797699 270.184662 81.199738 273.185455 114.69133 274.17981 5156.431641 274.192566 31.629972 274.410004 13.716667 276.194885 31.645485 286.180511 1365.107056 300.187286 129.834091 300.19516 649.355469 302.045898 18.321028 302.211487 9640.68457 302.231201 76.06723 303.540863 13.065533 304.189087 172.935699 320.222443 3406.258301 320.230774 68.896538 END IONS BEGIN IONS TITLE=CCMSLIB00016266552 PEPMASS=552.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Firsocostat [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34) INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266552 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266552 SCANS=2628 28.784023 11.0 69.074509 141.0 83.06176 95.0 97.068527 86.0 105.076729 95.0 109.606453 11.0 116.688873 11.0 121.01712 11.0 135.122223 141.0 151.041458 11.0 155.067352 60.0 165.113403 108.0 181.12442 86.0 191.099655 68.0 239.182983 111.0 239.272858 11.0 264.766571 11.0 276.861938 11.0 293.132263 83.0 318.468964 11.0 339.090515 42.0 457.295807 51.0 471.050537 11.0 520.841858 11.0 551.34906 45.0 553.301697 70.0 630.117981 11.0 674.542297 11.0 681.904785 11.0 746.099731 11.0 812.73468 11.0 857.631104 11.0 1020.529663 11.0 1043.538574 11.0 1158.57959 11.0 1269.700562 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266553 PEPMASS=570.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Firsocostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34) INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266553 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266553 SCANS=2629 56.019108 630.345032 58.070477 302.423706 84.046677 12607.542969 85.066978 178.245117 91.056175 3021.250732 93.071899 1154.216064 102.056496 366.310669 105.070374 1176.006348 119.060684 206.334412 121.065361 20388.181641 121.078079 133.544647 133.064194 208.816727 307.055237 1299.16272 324.058228 476.7565 339.079742 69963.117188 339.103302 916.262695 340.567596 39.809299 341.547485 60.980461 382.085541 15939.617188 422.117981 3022.557373 422.140961 42.828922 450.112274 12578.310547 452.434906 12.23349 END IONS BEGIN IONS TITLE=CCMSLIB00016266554 PEPMASS=592.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Firsocostat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1 INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34) INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266554 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266554 SCANS=2630 46.476875 83.0 59.058273 111.0 80.891998 11.0 81.036133 114.0 95.087868 167.0 99.045113 110.0 107.049973 160.0 109.064529 143.0 113.073174 94.0 123.041206 175.0 137.692062 11.0 139.075882 85.0 175.15036 117.0 203.78775 11.0 209.240631 11.0 216.721771 11.0 217.121948 132.0 223.12915 42.0 231.100677 93.0 249.307587 11.0 256.470612 11.0 275.191925 11.0 303.157898 106.0 339.142578 104.0 339.180176 109.0 390.989044 11.0 404.070984 183.0 421.158386 74.0 450.113281 123.0 505.316956 70.0 506.101044 70.0 506.136353 828.0 506.161133 33.0 508.120575 43.0 530.315063 73.0 568.43634 11.0 590.370117 96.0 592.170898 784.001221 593.205078 101.0 593.308411 33.0 596.940674 26.0 608.38031 67.0 617.322998 57.0 788.047363 11.0 852.102051 11.0 879.274109 56.0 919.440857 11.0 933.419434 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266555 PEPMASS=362.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PZM21 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1cscc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C INCHI=InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24) INCHIAUX=MEDBIJOVZJEMBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266555 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266555 SCANS=2631 39.858597 14.890079 41.038406 75.680962 42.034065 73.716461 44.049732 2705.955811 44.055676 29.343584 46.065563 1931.527466 46.070164 71.853737 55.018829 229.869232 56.013241 261.976562 56.049385 642.097961 58.064953 3563.119629 58.069885 219.250824 61.039516 251.424805 70.065315 190.939301 72.044754 1558.857544 72.080788 7136.42041 72.146278 17.470804 73.539001 16.222174 77.038734 844.247681 79.054253 1127.16748 79.058762 20.278353 81.033867 89.610229 81.070381 139.728348 82.028419 78.108986 85.010674 182.252777 91.05423 454.141327 93.06929 38.300911 95.050858 115.646278 97.010567 12585.454102 97.017456 175.465027 97.023285 17.469606 98.522591 21.68545 99.007225 99.202469 99.025749 51.268066 99.05574 176.449142 101.070549 86.178986 103.054436 529.131897 105.045273 103.001511 105.069534 5907.584961 105.076416 65.59684 105.081039 59.585865 105.932335 62.575191 106.083084 63.553806 106.96299 84.68251 106.995064 66.901131 107.011879 45.802685 107.033669 91.216934 107.041618 72.491196 107.048798 97664.398438 107.061226 1676.126953 107.348679 170.07634 107.355118 104.608673 107.459564 31.4326 107.606712 27.723412 107.657829 23.72868 107.667641 35.210186 107.852936 17.200142 107.873932 49.717083 107.954018 30.151024 108.005432 16.593716 108.014404 35.344891 108.121666 30.892065 108.758949 19.539022 108.767639 13.693221 108.994789 25.22015 109.062813 43.722897 113.069916 187.528229 115.054924 366.687012 115.085945 225.42308 120.057198 109.440636 121.066727 68.007988 125.041496 4582.070801 131.048447 152.887894 133.056564 66.266235 133.064667 11608.90332 133.075272 55.673805 133.090942 18.219791 135.081253 153.627289 142.068466 179.752411 149.083237 59.444695 150.091324 884.79364 168.048462 128.27449 176.070038 1165.406616 178.121964 8864.087891 178.136261 36.931744 179.137787 33.556049 185.072235 80.034065 193.095886 387.470551 194.099182 44.952911 195.148926 2895.654297 195.166168 36.00301 196.144913 11.892245 219.111176 177.652267 221.127991 11013.43457 221.144485 39.3923 222.273804 34.501625 317.131531 5998.831055 317.142242 42.853634 318.143036 194.40004 319.125488 102.951454 362.187256 264.185638 END IONS BEGIN IONS TITLE=CCMSLIB00016266556 PEPMASS=337.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atiprimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1 INCHI=InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3 INCHIAUX=SERHTTSLBVGRBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266556 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266556 SCANS=2632 44.049828 332.337158 55.05426 77.009727 58.065136 527.894226 67.054993 257.713623 69.069946 167.572662 81.069511 638.581848 83.084808 106.093285 86.096138 2948.773682 86.10257 185.13768 95.0858 238.041351 96.080788 82.091194 109.101166 242.462936 114.127708 1915.869995 162.090607 82.711746 176.107559 70.883202 236.237305 1312.72644 264.26825 3829.501221 337.358856 426.02713 END IONS BEGIN IONS TITLE=CCMSLIB00016266557 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fostamatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266557 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266557 SCANS=2633 69.032722 172.098038 124.049492 54.055538 161.072739 62.468685 375.085938 22.731701 377.127228 172.723923 405.128693 63.966522 407.124115 141.273956 413.141541 73.095566 422.149078 754.312439 427.151428 225.113876 433.132019 130.635696 435.176086 309.698547 448.146698 105.206604 450.143311 298.220001 453.131317 1720.345215 453.16568 39.125767 455.184052 797.353394 463.172882 2946.961182 467.146729 299.277283 468.153412 692.534912 483.163757 16.910643 483.179016 14192.507812 483.201111 63.48687 483.260803 69.690361 484.058685 21.767639 484.542572 22.33551 485.191498 267.36145 715.336304 66.198868 END IONS BEGIN IONS TITLE=CCMSLIB00016266558 PEPMASS=603.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fostamatinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266558 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266558 SCANS=2634 455.186127 14.924771 463.173737 118.352661 483.179565 1559.898193 484.19104 28.585337 493.158203 71.059906 505.155518 78.219566 505.166382 115.780128 505.176056 16.09152 603.140076 54.72414 END IONS BEGIN IONS TITLE=CCMSLIB00016266559 PEPMASS=310.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Irampanel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1 INCHI=InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3 INCHIAUX=QZULPCPLWGCGSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266559 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266559 SCANS=2635 41.038406 58.669807 42.034008 1342.127075 42.041664 25.70929 44.01812 69.947739 44.049717 2671.217041 44.060211 45.252708 51.022484 49.231476 56.049736 1664.303467 56.058968 11.549328 57.052578 132.569992 57.057384 1675.860596 57.064659 46.046814 58.065174 225.701813 65.038727 74.016685 70.065048 5253.79248 70.078133 79.388657 71.073059 923.256348 71.081619 41.672523 71.091225 17.934633 71.998901 29.945978 72.057213 52.532448 72.066986 49.672295 72.08078 41012.871094 72.086746 92.019493 72.091095 487.397491 72.326363 28.237862 72.632195 19.048452 72.667549 23.964575 72.688278 23.926405 72.749146 11.610944 72.75779 13.017497 72.778442 26.135691 72.798424 17.026031 72.999359 18.090563 73.024239 18.567225 73.031433 10.863555 73.077805 90.830315 73.171722 12.895891 73.421928 17.669718 74.059952 181.135315 77.038666 480.25238 86.059685 55.486507 91.054253 397.633606 92.05011 61.353271 93.06929 46.925064 119.049828 43.179195 119.057861 78.952682 120.044083 187.688812 121.028603 272.673035 121.062447 68.212524 131.04805 52.670097 145.07547 148.21138 146.061081 359.105621 149.060638 115.545372 149.083252 49.516964 164.107727 129.405319 192.100616 371.799347 310.1539 99.582352 311.159424 26.292398 END IONS BEGIN IONS TITLE=CCMSLIB00016266560 PEPMASS=470.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-788 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29) INCHIAUX=UZJAIYJXBYWENR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266560 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266560 SCANS=2636 411.14505 97.809952 413.155945 112.132111 470.158295 987.502747 END IONS BEGIN IONS TITLE=CCMSLIB00016266561 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=progesterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 INCHIAUX=RJKFOVLPORLFTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266561 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266561 SCANS=2637 39.02314 144.257019 41.038952 293.94632 43.018105 1233.953125 43.027279 52.398811 51.023029 59.931049 53.03875 238.991348 55.018188 274.95224 55.054047 441.539185 65.038345 218.563675 67.021278 45.380081 67.054565 787.920715 67.059647 39.993191 69.034531 32.009739 69.070358 636.861267 71.04895 171.330795 77.038605 843.380127 79.054245 2751.02124 81.03347 117.441452 81.069977 2902.666016 81.082718 63.810505 83.049385 680.234192 85.065147 255.300064 91.054192 1050.244263 93.069649 929.189026 93.076408 50.011135 95.048256 62.987499 95.085526 1220.525879 96.053551 32.011345 97.022362 18.637049 97.064774 14229.271484 97.077087 129.461868 103.052948 55.218987 105.069725 989.748779 107.04921 144.952713 107.085236 640.521606 109.064735 13887.245117 109.075645 26.485765 109.101227 171.011292 109.853432 10.888949 111.080627 50.479725 117.070183 192.056244 119.085625 616.427795 121.065865 87.426834 121.10096 331.625549 123.080437 2118.081055 129.068619 134.199722 131.084915 455.927429 133.101074 432.83728 135.082626 88.00045 135.115463 129.80365 137.093445 113.46653 141.065414 59.423344 142.079529 64.524971 143.086273 86.556961 145.100662 338.557587 146.068253 13.329268 147.0793 67.204742 147.115494 122.930717 149.095703 109.588097 149.132675 96.880066 157.101242 216.200302 159.118195 359.493011 161.133209 199.393997 169.099884 54.143482 171.114044 56.26915 173.131348 278.384216 175.147736 256.465057 177.127991 382.947357 179.144394 27.381752 183.117691 92.865036 187.110474 38.928528 187.146194 99.644348 189.128769 121.193802 191.143997 64.305855 195.117447 55.334343 197.131241 63.022404 199.148132 107.209511 201.161728 90.35025 213.164551 45.826126 215.178528 121.020737 223.149811 44.905792 227.177246 86.763428 229.159485 109.901489 239.17955 125.606071 241.157791 42.72488 251.17923 96.131821 255.211029 209.341476 271.201752 63.101906 273.222198 24.764246 279.208893 88.031013 279.214233 84.862251 297.225006 263.430756 315.225342 113.540596 315.233765 169.073196 END IONS BEGIN IONS TITLE=CCMSLIB00016266562 PEPMASS=276.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clofurenadine hydrochloride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc2c(c1O)COC2(C)c1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClNO2/c1-9-14(18)12-8-19-15(2,13(12)7-17-9)10-3-5-11(16)6-4-10/h3-7,18H,8H2,1-2H3 INCHIAUX=LQEMUWNIWKVWOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266562 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266562 SCANS=2638 42.033157 242.380936 52.030731 88.159302 67.05368 458.820007 77.038177 126.300461 80.048721 415.638031 91.052788 109.663246 93.055763 456.543427 94.064598 909.291016 102.045853 598.851746 103.05265 688.934631 108.043289 216.73819 109.051338 1798.093262 122.058891 475.008728 129.044327 225.73819 134.059509 479.066742 136.07457 1673.166504 137.014755 1969.384766 139.029953 749.664062 153.066132 135.781555 155.072067 86.920349 164.070221 705.492554 197.083191 1167.531982 204.05806 97.434547 223.099457 435.347839 232.052444 3774.151855 233.059586 4231.750977 234.049255 379.479858 246.031189 97.128548 246.068176 6404.908691 247.076324 11286.845703 248.063416 612.50238 248.102249 72.336754 249.072769 1211.881714 250.100189 58.149052 259.075134 111.316246 260.047363 754.332581 276.077759 5193.141602 END IONS BEGIN IONS TITLE=CCMSLIB00016266563 PEPMASS=553.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VTP-43742 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1 INCHI=InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35) INCHIAUX=XUYMIRYNRKXKOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266563 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266563 SCANS=2639 39.272358 11.0 48.954971 20.0 49.36462 11.0 60.223965 11.0 68.023087 11.0 79.054214 115.0 99.951508 11.0 108.043289 73.0 118.072502 12.0 119.80249 46.0 123.080566 72.0 125.827888 11.0 142.065552 102.0 144.081329 104.0 146.046753 133.0 146.065735 51.0 151.036926 11.0 172.077133 70.0 174.095947 64.0 178.1521 11.0 264.393219 11.0 284.139771 77.0 287.125946 84.0 372.135468 90.0 372.143799 111.0 553.248291 498.11557 553.278748 72.0 555.249634 88.0 555.456848 32.0 630.457031 11.0 639.305908 11.0 728.402161 11.0 912.424866 11.0 1016.894165 11.0 1190.901855 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266564 PEPMASS=493.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL23499810 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H32N4O11/c1-7(16(28)23-10(18(30)31)4-5-12(20)26)21-17(29)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)27/h7-8,10-11,13-15,19,24,27,32H,4-6H2,1-3H3,(H2,20,26)(H,21,29)(H,22,25)(H,23,28)(H,30,31) INCHIAUX=SNTUQIQTAZQYIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266564 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266564 SCANS=2640 44.04871 80.443314 53.03825 48.363136 69.033562 79.358223 84.043747 451.813599 96.043938 214.061554 98.059151 168.191864 101.070847 98.499779 102.053986 29.801285 102.05928 14.041346 109.027252 91.378448 110.061714 15.180655 116.07016 127.75518 126.054573 520.747314 127.035568 30.020502 130.048553 448.273041 138.054367 688.048462 144.064285 166.89946 147.075943 291.995697 168.066147 94.70031 186.075729 96.745255 290.137329 34.555981 301.138519 147.406204 END IONS BEGIN IONS TITLE=CCMSLIB00016266566 PEPMASS=467.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1426793 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C23H26N6O5/c1-15(14-32-3)33-17-9-16(22(30)26-20-5-8-28(2)27-20)10-18(11-17)34-21-13-24-19(12-25-21)23(31)29-6-4-7-29/h5,8-13,15H,4,6-7,14H2,1-3H3,(H,26,27,30) INCHIAUX=GURWRZCJIOFOGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266566 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266566 SCANS=2642 39.023693 171.279373 41.038509 697.82959 43.054184 53.535973 45.033138 2104.387207 45.037701 211.486359 56.012459 145.96199 56.048916 834.782104 58.065273 58.468357 63.022137 55.635632 73.064194 4217.868652 73.070145 107.776443 79.028572 56.633045 80.049706 46.305004 81.043968 75.091354 84.043808 71.86393 90.032455 35.860031 91.017311 141.962509 95.024574 65.133469 96.05529 397.183014 98.070763 208.632706 104.048637 56.878231 106.036751 76.172134 108.055099 48.062576 123.017906 189.655396 124.050392 244.407486 131.059998 47.675785 132.044434 68.787994 132.058228 25.917395 133.029221 52.039566 136.038223 103.952431 143.023758 58.497772 145.039627 46.019684 147.064484 99.360176 148.039261 415.665283 150.028595 66.140373 152.044998 58.682091 157.040497 62.890919 157.049576 74.370766 159.054825 236.370071 160.039658 217.081146 160.085251 31.418018 180.07756 867.476807 185.035873 382.981354 185.044006 43.73576 187.037613 23.328939 187.050507 1003.294617 187.085571 36.258297 192.08989 138.391098 199.071899 35.611431 203.048798 91.469208 213.029724 128.756851 214.061066 51.484379 214.069565 73.756401 215.04451 415.488739 226.063614 59.253727 227.037369 74.419922 227.083191 41.94516 242.048248 53.704983 242.058884 183.025146 242.091507 382.210266 243.039276 487.482697 244.072128 138.238892 257.056702 51.089279 261.049072 48.826408 264.088074 93.203255 270.0867 922.258423 271.085114 31.772114 282.098358 448.805969 283.085052 116.217514 287.10257 229.574158 290.696838 20.978697 292.081696 280.264496 292.089508 85.092987 298.08197 11022.607422 298.100342 94.470047 299.76709 13.678401 310.093323 1111.291748 315.094543 144.840118 316.086884 105.31546 324.110931 78.773369 331.089569 50.126385 332.113556 34.157719 333.115997 43.289608 338.086945 390.929047 338.108765 106.493019 349.104584 99.092255 349.132599 17.630329 349.14212 161.640533 356.100189 48.641083 364.143921 33.099728 370.139832 6336.896973 370.165802 87.326401 377.136078 5669.744629 377.168915 30.968222 378.109497 14.25957 382.15155 327.946625 395.147766 119.668617 409.159363 50.873589 410.146454 143.249313 417.172516 43.863747 421.162415 31.648575 449.193542 4806.831543 451.212433 52.894947 467.208588 61.024529 END IONS BEGIN IONS TITLE=CCMSLIB00016266568 PEPMASS=471.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160915 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1 INCHI=InChI=1S/C25H30N2O7/c1-17-11-12-21(20(14-17)27(30)31)34-25(2,3)24-32-16-19(8-5-4-6-10-22(28)29)23(33-24)18-9-7-13-26-15-18/h4-5,7,9,11-15,19,23-24H,6,8,10,16H2,1-3H3,(H,28,29) INCHIAUX=VGBBXLWOWUXXFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266568 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266568 SCANS=2644 39.022537 164.383942 41.038216 519.820007 43.017464 407.489746 43.053917 1181.244507 51.022106 63.546333 53.038219 655.856018 54.033035 57.164669 55.016773 112.093048 55.053692 153.034073 65.038147 3350.620361 65.045319 126.720116 67.053505 1509.373413 67.05957 57.463406 69.032562 63.214565 71.048531 4829.008301 71.054764 71.638145 77.037819 176.954849 78.032494 387.349579 78.045525 424.203888 79.053734 780.084717 80.049019 789.011475 81.032227 119.423119 81.06942 810.630005 83.048706 228.267456 85.02813 69.807327 85.064522 116.747429 90.046066 64.362877 91.053436 1695.903564 92.048691 6162.686523 93.056503 4457.16748 93.061592 98.798981 93.069466 402.737762 93.075066 62.840485 95.048058 490.174377 95.085304 248.300461 97.064941 92.544144 101.059258 244.170715 103.053856 75.876579 105.032669 146.334 105.069138 93.835655 106.027802 1493.489136 106.041145 271.78244 106.064423 3251.622314 106.074478 57.128143 108.043594 8212.033203 108.079987 93.600739 109.064064 74.368866 110.059715 94.365829 110.068825 57.838417 113.058983 429.516174 116.04937 121.461609 117.05677 6190.956055 117.064392 53.470669 117.069603 185.100479 117.0755 51.996685 118.064369 12482.780273 118.076294 268.801941 119.07267 99.527954 120.044159 574.184265 120.080826 457.117401 121.051796 95.19574 121.088272 74.454079 122.059242 457.470856 123.078995 142.336914 124.037453 95.887405 125.06031 43.216908 127.052078 51.092983 129.068481 50.682606 130.064468 3246.342529 130.074631 55.426914 131.072968 521.307922 132.042755 119.444641 134.059982 1074.46875 134.095703 697.220581 136.038879 2512.275146 136.075165 2853.804932 136.084473 68.938133 141.068237 63.375786 142.064529 212.728195 143.072647 611.600586 144.043442 130.108032 144.080124 795.696533 145.08847 238.074158 146.058762 102.366455 146.096924 433.443878 148.074692 333.15097 148.109512 131.020035 150.091217 700.125977 153.068512 47.071026 154.048798 909.219177 154.064285 161.147705 155.071564 341.687958 155.08017 76.550896 156.080353 1657.166626 156.092514 53.581631 157.081314 131.381546 158.058472 73.465645 158.096191 1063.567383 159.105774 54.45118 160.074966 78.367348 160.088089 82.047012 160.112808 87.238754 162.092026 172.016327 167.084854 48.475155 168.079926 693.56665 168.089081 48.866409 169.088608 243.771072 170.096329 2941.555908 171.06575 66.212669 171.094162 112.236656 172.111893 588.430603 174.091309 46.538982 174.129623 190.233475 178.123016 134.500244 182.097137 216.249985 184.111664 1872.637817 184.136292 46.867935 186.092636 51.782928 186.128418 452.991028 188.108246 292.99826 194.095291 229.962219 197.081177 47.252838 200.107178 2353.022461 202.12291 848.062073 206.117783 2966.285156 212.107117 2446.896729 212.115204 49.074421 218.117874 15313.637695 220.132431 65.550041 224.093231 172.287384 230.117706 12329.764648 230.13382 91.65509 230.14122 77.222374 246.111282 126.972054 248.128113 8329.65625 248.137222 71.335495 248.142929 64.242851 249.14418 46.774769 260.16449 107.412552 274.182526 51.432625 288.16095 134.963516 300.160339 122.14785 318.161163 52.284679 318.169708 1993.774292 318.181244 83.358421 319.169891 88.492393 453.197601 68.442627 453.201904 161.016174 471.212524 1510.047852 472.201691 50.125629 END IONS BEGIN IONS TITLE=CCMSLIB00016266569 PEPMASS=328.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Capsaicin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=YKPUWZUDDOIDPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266569 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266569 SCANS=2645 81.068886 25.561945 121.10099 47.429932 163.073883 31.553057 END IONS BEGIN IONS TITLE=CCMSLIB00016266570 PEPMASS=306.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Capsaicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1 INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21) INCHIAUX=YKPUWZUDDOIDPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266570 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266570 SCANS=2646 41.038387 152.81163 43.017807 123.386383 43.052986 80.643684 53.037987 150.602005 55.018227 172.746063 55.05357 45.354797 57.069183 139.843948 58.028156 409.464325 65.040039 170.956863 66.046066 802.187683 69.068939 361.15979 77.038177 695.820557 79.053528 844.016907 81.069229 432.194214 86.059509 36.626217 91.054001 602.692627 93.069344 239.58551 94.040627 7730.453613 94.04731 86.363411 95.048943 70.610863 95.085442 152.892487 100.07708 70.053986 105.034149 157.079285 105.069977 185.596008 107.048935 199.909546 107.084396 105.282089 109.063416 256.588745 109.101364 68.942146 122.035614 10362.265625 122.04998 113.327927 122.059364 26.485754 123.057091 16.193529 133.10112 77.54496 134.102631 28.89887 135.11705 261.117981 137.018585 62.163288 137.044052 48.404858 137.059296 26156.322266 137.069931 142.815857 137.074646 93.216446 137.407486 10.083713 137.933136 17.947128 137.979965 14.435838 138.105652 18.848688 138.125412 35.693096 138.348434 11.874439 139.008224 30.443359 153.125885 37.661022 153.1306 57.408073 182.154266 112.780533 END IONS BEGIN IONS TITLE=CCMSLIB00016266571 PEPMASS=448.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-788 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29) INCHIAUX=UZJAIYJXBYWENR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266571 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266571 SCANS=2647 77.04364 68.318184 127.053909 999.6427 128.061234 8137.815918 130.076981 716.760132 141.069366 6533.438477 143.085175 9224.338867 168.080353 2242.872559 196.076874 2569.182373 214.087326 703.86084 217.085892 19791.833984 END IONS BEGIN IONS TITLE=CCMSLIB00016266572 PEPMASS=412.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ganaplacide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3 INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266572 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266572 SCANS=2648 44.049614 493.358246 56.048737 231.923019 72.044556 4613.645508 72.051292 182.322632 84.081001 263.734222 101.070595 2509.429932 109.045189 101.846031 112.074547 245.915665 124.05584 297.21817 202.08873 122.389557 312.13089 3862.596436 END IONS BEGIN IONS TITLE=CCMSLIB00016266573 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161772 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cn1ccnc1)OCc1ccc(-c2ccccc2Cl)cc1 INCHI=InChI=1S/C18H15ClN2O2/c19-17-4-2-1-3-16(17)15-7-5-14(6-8-15)12-23-18(22)11-21-10-9-20-13-21/h1-10,13H,11-12H2 INCHIAUX=LYYNCOPYBGZAFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266573 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266573 SCANS=2649 43.017719 97.076324 54.035725 102.514397 81.044708 2906.598389 81.053413 141.962234 82.06617 70.477692 83.059029 81.199631 111.054718 177.509262 139.051956 197.001831 165.069885 7019.974121 165.080444 26.533375 165.089371 42.537022 166.089355 124.349281 166.095963 15.713884 167.094055 55.828983 178.077225 216.665039 179.084763 429.644348 199.02652 79.756493 200.039886 40.520603 200.867615 34.647896 200.934982 45.062069 201.0466 32539.283203 201.064392 246.766235 201.587906 13.826749 201.738708 22.538017 201.900208 23.457392 202.30658 18.6399 202.704849 18.491707 202.735718 16.586012 203.04422 1404.993286 203.47374 10.769117 216.064514 45.396618 327.089447 4501.015137 327.328827 11.995151 329.083344 31.592464 END IONS BEGIN IONS TITLE=CCMSLIB00016266574 PEPMASS=477.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24) INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266574 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266574 SCANS=2650 41.037941 122.336952 43.042393 66.65387 44.049316 917.473267 56.049591 835.86908 58.065079 106.821335 68.049713 76.411034 77.03804 85.059402 82.040718 170.043304 84.080612 125.54937 90.011505 362.847565 95.048782 43.654877 102.054916 253.176636 105.045364 129.397293 107.048622 465.618042 108.043831 168.599716 119.03421 115.538002 121.063622 233.750381 131.034378 237.890106 132.055634 733.670532 134.073318 281.499268 135.054382 220.433731 136.061432 1013.690491 141.010101 208.416901 148.061859 747.981567 149.082581 681.812561 153.010513 358.051819 159.06665 3348.625488 171.022705 161.814911 176.093445 22780.941406 176.108047 153.028931 194.102066 99.063873 196.051544 323.387512 206.103851 8057.509277 206.114838 162.13504 206.125641 41.829445 206.348679 22.446314 207.898087 14.417508 214.061356 707.500732 240.064697 490.960663 240.088745 16.720613 252.066605 129.57106 254.093765 193.839066 270.075226 38960.484375 270.095734 253.491501 270.128235 29.497334 270.562195 18.719627 271.192047 51.422424 271.730316 17.448906 288.089417 121.7929 288.093231 60.833981 300.098053 266.043121 312.122986 1195.926025 313.117554 6300.995117 313.139862 100.198296 341.113281 2341.576904 346.091858 175.870407 346.106506 25079.476562 346.128052 125.357193 347.136322 73.781776 363.132172 141.441055 364.117004 4439.532715 383.158112 178.950256 389.14859 2125.173584 435.154633 1835.224243 435.175537 42.565662 475.614075 57.962063 477.202454 4268.789551 479.197845 84.483955 END IONS BEGIN IONS TITLE=CCMSLIB00016266575 PEPMASS=338.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Phenserine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC2(C)c3c(ccc(OC(=O)Nc4ccccc4)c3)N(C)C12 INCHI=InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24) INCHIAUX=PBHFNBQPZCRWQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266575 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266575 SCANS=2651 34.701542 28.536415 42.033138 132.898331 44.049572 3247.31543 44.05629 191.848389 56.050594 134.113098 58.064995 643.525024 77.038597 737.658081 79.053795 139.893494 91.053925 385.670624 92.048332 108.367355 93.069611 580.989502 103.055008 122.301949 105.069412 214.841171 107.059097 46.518784 118.065109 119.920097 119.0737 216.543137 119.084946 106.307526 121.065041 882.770447 129.070633 69.894249 131.04715 99.184929 131.050568 101.22715 132.080276 122.627068 133.051239 148.287018 133.067551 82.610687 134.097061 1607.599731 144.079773 776.8255 145.065201 267.062195 146.06044 3279.095703 146.070709 124.798943 146.07634 56.58926 146.967972 32.74995 147.056976 18.187939 147.067917 20887.130859 147.078384 169.25383 147.082245 99.231804 147.890305 19.605938 148.083694 135.475983 148.11087 266.649933 148.728226 26.251553 156.080658 140.360764 158.097061 123.984955 160.066132 65.976723 160.076111 1818.38147 160.091064 58.0658 160.113602 124.981377 161.08374 6874.955078 162.091919 40472.878906 162.106979 302.467743 162.314148 33.84536 162.460602 25.361412 162.469528 21.446423 162.927032 35.962872 163.034393 28.0804 163.242279 27.223404 171.224609 34.408897 172.076431 277.232422 173.083908 1606.106079 176.107544 10597.369141 177.218781 15.404435 188.107132 3526.788086 281.122711 80.606659 281.130554 211.002792 295.144836 172.60228 296.150146 74.549232 307.143616 151.728882 END IONS BEGIN IONS TITLE=CCMSLIB00016266576 PEPMASS=454.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL133080 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1cc2c(cc1)OCc1ccccc1C2=CCN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C30H31NO3/c32-30(33)20-24-10-11-29-28(19-24)27(26-9-5-4-8-25(26)21-34-29)14-17-31-15-12-23(13-16-31)18-22-6-2-1-3-7-22/h1-11,14,19,23H,12-13,15-18,20-21H2,(H,32,33) INCHIAUX=PPABRKQHBMJESP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266576 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266576 SCANS=2652 55.018028 249.394363 79.054398 62.147396 91.054543 248.417847 103.053421 59.800629 105.032639 87.820396 107.047302 134.102264 115.054131 1239.717896 117.068695 57.44825 121.065002 108.735489 127.053154 53.048717 128.061996 677.601929 145.064621 90.165176 149.05986 208.430298 152.049515 13.987234 152.061768 133.851669 155.061554 75.797554 165.070251 121.665131 165.0784 28.255402 167.08725 34.317265 177.069061 64.766541 178.073212 58.79314 178.078445 159.813614 180.058456 124.070747 181.10141 104.858459 189.068069 19.080484 190.077484 799.186829 191.08551 1100.023682 192.094696 152.071838 195.082993 31.203798 203.086502 513.194275 205.064438 180.300797 205.10141 2986.878418 205.856064 11.25913 209.096985 178.776108 215.085068 1102.289673 216.095169 64.649315 218.072357 396.485504 219.081375 1032.682617 220.08815 770.314087 223.107651 53.73164 231.082397 101.292786 233.050995 25.772306 233.096344 19763.787109 233.109161 76.577629 233.11557 73.437943 234.151901 44.313995 234.794846 11.722467 235.113037 107.350479 237.090958 340.719574 251.106903 1382.159424 261.086609 32.620602 279.101654 14175.217773 279.120789 77.229324 279.13028 39.128281 280.127686 38.568172 280.59314 26.781033 END IONS BEGIN IONS TITLE=CCMSLIB00016266577 PEPMASS=326.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10702949 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(C(=NO)c2ccccc2)cc(C(C)(C)C)c1O INCHI=InChI=1S/C21H27NO2/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22-24)14-10-8-7-9-11-14/h7-13,23-24H,1-6H3 INCHIAUX=QNPNRSMUYWHWJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266577 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266577 SCANS=2653 26.016174 19.324579 27.976862 95.607452 38.015652 274.494568 39.022827 1430.392212 39.023983 37.950912 41.038757 3522.115723 51.022427 466.420166 55.054012 667.846558 57.069813 23957.916016 57.079266 213.721191 57.435623 22.96456 65.038399 2602.879639 69.070045 122.650726 77.028725 103.145409 77.038673 7510.58252 79.053909 1263.304321 79.059731 15.392497 90.033363 64.595955 91.040352 15.47298 91.054161 2313.078857 92.026352 159.423889 93.033676 1267.715942 93.070152 556.94751 95.04863 595.801819 95.084732 15.702512 103.054642 414.642029 104.049278 9555.581055 104.055679 203.996719 105.033417 532.705505 105.045448 373.810638 105.069557 874.015442 106.04084 1234.227173 106.06765 109.979073 106.079498 25.871578 111.043419 147.645081 115.054581 289.620789 116.051666 109.447227 116.062263 570.105286 119.036217 1366.375366 119.050194 629.074463 119.085365 36.167889 121.065384 608.317627 121.10186 91.359238 131.085144 529.223083 132.044388 596.550903 132.05014 38.321522 134.072311 752.061157 141.070023 114.022881 142.076294 57.214012 143.086517 221.42514 145.097977 29.565804 149.095306 157.530533 155.064072 92.092781 158.097031 17.113672 160.076859 941.085266 167.07193 186.91539 168.080246 505.635071 180.081009 1023.092346 182.095596 486.391479 196.076187 9370.418945 209.083771 945.630737 211.099091 1391.037598 214.08696 32248.423828 214.10437 232.141235 214.360519 11.075874 214.918549 33.890694 215.049072 47.452225 216.138535 346.455597 217.346039 29.531658 222.092804 502.727966 225.114746 1899.075928 231.162994 66.567543 236.105469 638.032593 236.142441 198.586319 238.123627 2461.430176 250.161041 56.133747 252.138397 13818.907227 252.15625 98.032845 266.154022 463.170166 269.956238 24.61112 270.127014 79.797478 270.149109 48377.847656 270.161438 40.14151 270.635773 101.285736 271.613312 10.552443 294.185364 6187.115723 294.196716 16.510988 294.613495 19.129707 295.199524 122.594345 308.195282 14.496609 308.202179 590.585144 309.20166 159.584808 326.21167 8395.919922 326.23291 217.959595 327.205078 159.976318 327.279449 35.401382 END IONS BEGIN IONS TITLE=CCMSLIB00016266578 PEPMASS=296.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ESMOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266578 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266578 SCANS=2654 39.023712 224.405777 41.038906 517.285889 41.04266 79.139412 43.018593 77.838211 43.054607 585.025024 44.049068 33.924023 45.033573 103.441238 55.017799 614.143555 56.037228 28.394121 56.049561 8255.666016 56.05513 61.796486 56.334774 17.615414 57.034088 566.393799 58.065514 1283.548828 59.01305 211.152451 65.038498 301.255219 67.054276 117.9338 72.044739 44.791714 72.080727 2711.020508 72.089005 137.303604 74.060143 4336.20752 74.070274 94.29882 75.066658 92.328201 77.038887 932.41095 79.054214 570.389709 84.080635 510.282928 86.097023 96.322006 91.054131 5729.539551 91.689896 13.852011 98.096428 2025.802246 99.002609 22.625605 100.111725 407.465454 103.054024 2225.562256 103.061279 43.57233 105.069862 4302.498047 107.048935 2375.754395 107.085602 43.418163 115.054359 1344.927368 116.062592 160.920532 116.106743 2058.260742 116.117386 70.298553 117.069733 1842.317749 118.044449 57.205524 119.049088 5174.509766 119.060051 28.386957 119.08609 73.573097 120.05526 508.68692 121.064735 797.344971 127.054398 244.718384 129.07106 101.236153 131.048904 290.143097 131.084503 108.90287 133.064468 6480.512207 133.076706 27.456978 133.104767 14.286939 134.058914 178.50946 135.079453 75.661957 137.058228 143.554153 144.058319 98.347542 145.013062 30.118324 145.064835 13140.021484 146.273712 18.954235 147.079666 323.95752 148.052139 193.853073 151.075134 482.723999 155.060486 30.557787 159.080902 677.908142 161.058838 470.505493 162.090469 836.700623 162.09584 162.687775 163.075043 1502.20166 177.090668 112.693001 180.101578 152.003754 187.075226 526.56543 187.109314 124.195732 191.082535 282.166687 193.086136 1046.438843 204.138458 377.867523 205.083038 67.938759 207.100037 65.057541 208.102417 70.294876 219.101471 4072.759033 219.153717 33.709454 236.124115 25.360409 254.139328 738.135803 279.179932 62.58276 296.185364 2797.310303 296.198425 29.906099 297.185608 38.763508 END IONS BEGIN IONS TITLE=CCMSLIB00016266579 PEPMASS=298.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=skf-86002 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1 INCHI=InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2 INCHIAUX=YOELZIQOLWZLQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266579 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266579 SCANS=2655 58.995529 441.149292 63.544365 40.855072 64.031151 67.938148 65.038116 114.151085 67.04174 81.143593 70.994347 52.883961 75.025223 76.379631 78.033325 179.814117 79.041512 371.48645 86.005646 112.526131 90.033379 54.896049 90.044624 68.437828 91.041008 144.806183 91.054497 248.990952 92.048981 144.868073 95.030708 71.978966 101.038864 166.950333 104.050209 116.372307 105.044464 10481.943359 105.05101 30.192865 105.057312 81.844498 105.064575 33.963104 105.839264 15.091604 106.042557 79.513878 106.06414 61.251587 107.029251 117.651619 108.037422 94.251221 109.044357 212.357437 115.053825 650.262573 116.03759 81.489563 116.048965 234.831802 117.044357 108.851059 117.056252 490.50882 118.051361 239.387665 119.071259 49.243683 121.044868 1629.226562 122.005615 147.414398 122.039078 320.836578 123.013565 270.652344 129.044525 177.012558 131.060837 475.483978 133.044586 928.480957 134.039185 34.201096 134.051666 42.362232 135.060211 365.11618 139.002441 57.315178 142.052078 44.738369 143.060455 178.946625 147.042618 34.803551 148.055801 97.250374 149.016541 706.354797 151.000809 61.58392 158.051331 77.25621 159.059814 84.53833 160.054672 118.838554 162.071671 111.104042 166.01123 64.835167 166.065186 106.208359 172.056854 38.043381 177.049576 168.211411 184.054077 72.476524 185.062698 453.570404 186.056015 43.623661 191.018127 34.265739 192.066299 129.220764 193.077545 150.864822 197.065048 190.143433 211.065826 671.897827 211.076721 22.353022 212.074356 6200.856934 212.087936 130.383072 212.095123 62.702904 214.088654 112.162277 224.073792 132.782028 225.081863 186.536591 236.064743 92.008598 237.069427 137.489288 237.081085 130.929947 238.074951 368.268463 239.088791 88.553177 239.097931 420.522461 240.093597 525.759949 240.102951 194.301834 240.110214 21.952669 243.040512 83.734459 248.074997 25.351189 252.092743 1860.081543 252.108322 11.534491 255.038391 121.265182 256.042755 22.731762 264.092255 890.971741 265.102478 250.046768 270.049438 2995.615234 270.065948 91.231361 271.070221 176.662155 272.045197 45.69524 282.05011 53.532291 283.05835 124.201561 296.060577 21.741741 298.080658 26276.705078 298.102386 120.610649 299.068665 79.374184 299.337799 16.786108 299.350647 31.411547 299.528046 19.558037 299.60318 16.337597 300.07663 795.346313 END IONS BEGIN IONS TITLE=CCMSLIB00016266580 PEPMASS=296.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pizotifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(=C2c3ccccc3CCc3c2ccs3)CC1 INCHI=InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=FIADGNVRKBPQEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266580 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266580 SCANS=2656 41.040401 110.458466 42.034084 420.378845 44.049789 1300.57251 44.979942 301.699829 54.03344 142.729828 55.041496 306.830566 55.054756 142.79187 58.06538 2044.080566 58.995716 41.717445 67.054535 206.082687 68.049606 753.147461 69.071175 94.225044 70.065041 544.809082 77.039146 344.749695 79.053429 448.900452 81.057274 1164.311646 82.064972 2949.688232 85.010147 317.580383 91.05442 1863.468018 94.06517 1424.166016 96.080833 17568.097656 96.090149 138.507782 97.010689 3327.244141 98.096794 993.090881 98.103508 159.684189 98.683472 29.042307 104.061783 134.20256 109.011345 88.384674 111.026642 560.555847 115.053993 1811.960449 117.07058 862.758911 119.085129 103.895508 123.026543 899.576355 125.041534 101.971962 127.054863 136.832718 128.061478 1314.887939 131.085449 85.66188 132.089294 75.60656 135.027222 335.326233 137.042313 618.906799 141.069565 1351.29834 143.086334 490.175049 147.028046 235.139679 154.077499 116.239777 155.086288 612.259766 165.070618 1093.335327 169.103287 73.903358 178.078964 534.059631 180.096405 90.46582 185.12059 77.80928 190.07547 279.164795 191.085907 679.110413 197.040756 356.503052 198.131393 83.167519 199.057388 2089.106689 199.132126 112.645546 203.0849 466.850708 204.083084 71.444168 205.098343 362.561951 207.118622 84.997971 209.039001 87.239555 211.058456 319.249603 219.116272 669.657837 223.053482 126.158813 224.063843 527.61499 235.134003 25.600368 238.073593 73.115189 239.0896 62.385078 240.097183 87.469238 253.105331 141.920029 296.146698 4013.884033 END IONS BEGIN IONS TITLE=CCMSLIB00016266581 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162918 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(OC(=O)c2ccncc2)ccc(C2CCCCC2)c1 INCHI=InChI=1S/C22H27NO2/c1-22(2,3)19-15-18(16-7-5-4-6-8-16)9-10-20(19)25-21(24)17-11-13-23-14-12-17/h9-16H,4-8H2,1-3H3 INCHIAUX=NJCFDSUCZPOOMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266581 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266581 SCANS=2657 51.023499 331.509216 52.031097 743.667908 55.054642 243.199188 59.515511 20.853966 78.033821 2404.521973 79.041733 48537.910156 79.051834 479.313782 79.662537 10.927482 80.038353 155.779343 80.05098 43.651718 106.028458 3333.211426 124.038864 715.072632 144.07933 57.544518 172.076492 332.57193 228.138626 161.080078 254.153824 4171.834473 254.648636 42.833443 282.149689 436.772858 310.220337 1026.065308 311.238312 59.995255 338.212158 8898.520508 END IONS BEGIN IONS TITLE=CCMSLIB00016266582 PEPMASS=277.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dup-721 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1 INCHI=InChI=1S/C14H16N2O4/c1-9(17)11-3-5-12(6-4-11)16-8-13(20-14(16)19)7-15-10(2)18/h3-6,13H,7-8H2,1-2H3,(H,15,18) INCHIAUX=POXUJOYUVLWPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266582 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266582 SCANS=2658 43.018078 361.073608 44.049812 79.465057 56.049637 1639.217407 77.039612 107.744781 79.055244 95.311401 91.053345 76.590164 94.064209 33.334881 105.056984 187.594925 105.069977 66.530937 106.065468 839.667725 115.055107 48.376915 117.05677 236.688477 119.048027 51.333965 120.081985 71.689102 130.064133 442.62796 132.081161 439.022675 138.055984 39.34338 148.075607 629.4776 162.091125 186.617767 174.091034 331.405579 193.097366 146.296997 235.106735 249.330597 END IONS BEGIN IONS TITLE=CCMSLIB00016266583 PEPMASS=324.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piperidolate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1 INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3 INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266583 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266583 SCANS=2659 55.054047 352.149414 56.049728 1838.258545 57.070774 135.333832 58.065308 686.964844 67.054199 314.553101 82.065704 495.119324 84.080872 10624.674805 84.091705 141.3694 110.096069 411.135651 112.112274 11692.592773 112.124329 96.234482 112.129883 35.082027 128.105591 74.153961 130.123367 607.997925 141.069412 170.317398 152.062057 4147.175293 165.070007 2871.029297 167.085541 16223.364258 167.098282 232.979065 167.720093 17.98127 324.195465 584.862488 END IONS BEGIN IONS TITLE=CCMSLIB00016266584 PEPMASS=405.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ELIGLUSTAT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26) INCHIAUX=FJZZPCZKBUKGGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266584 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266584 SCANS=2660 42.034302 925.409729 47.656727 21.78656 54.034203 200.173523 55.054379 1762.230225 56.04953 729.240417 57.07016 118.240189 57.075275 53.684708 58.073174 31.241648 65.037453 58.925922 67.05407 137.149796 69.070778 236.648849 70.064873 56.960697 72.080887 197.894714 79.053505 32.933502 82.06498 151.333878 83.086136 97.943382 83.672417 32.565189 83.966019 77.951431 83.986183 34.775623 84.014587 13.918654 84.020142 28.32723 84.028229 36.804672 84.035698 37.683632 84.048256 26.980455 84.06234 22.226995 84.068489 177.045044 84.080742 94147.679688 84.091415 1817.047485 84.33725 22.675514 84.34584 211.176987 84.3517 169.544601 84.581673 17.549196 84.625916 14.597999 84.688416 26.45886 84.699615 27.077343 84.72834 13.79445 84.757988 19.358938 84.786301 23.551188 84.800514 12.732895 84.817757 11.940659 84.840004 19.553492 84.84993 28.683714 84.902809 19.78339 84.935402 15.475163 84.995323 12.302997 85.005379 25.707035 85.077385 208.358734 85.1623 25.004494 85.187851 17.945927 85.225113 33.278824 85.23494 18.530388 85.334106 12.925516 91.054466 472.75528 96.082794 73.241089 98.06189 49.441105 103.056221 106.419731 105.032738 66.983322 107.048958 114.388298 109.102623 25.059765 112.099945 60.380787 115.05307 75.488846 117.07309 122.106667 119.049454 499.207092 121.06443 129.231232 123.047302 80.601692 132.081604 34.055992 134.059647 131.102631 135.044495 153.847061 137.061264 53.163319 145.063293 88.742424 147.042618 30.727015 148.05069 32.698532 148.556 10.571961 149.059143 2494.251465 163.075165 688.608337 173.05864 78.648384 175.07457 672.656311 180.139984 392.090088 181.140549 103.902069 190.084549 330.317444 191.070526 1455.622803 191.089722 80.423256 192.100662 35.670349 316.190857 812.751404 318.20517 257.585022 319.20816 39.58773 405.277344 182.523514 END IONS BEGIN IONS TITLE=CCMSLIB00016266585 PEPMASS=547.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Anamorelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39) INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266585 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266585 SCANS=2661 39.023098 39.756969 41.039085 45.454105 42.033379 30.135418 44.04977 502.151672 45.060329 28.22802 46.049854 17.875916 46.065338 36.213905 56.049717 62.689964 58.065269 4640.885742 58.069763 71.012642 58.074471 28.73534 58.426182 19.890478 59.060909 84.680771 65.039543 23.961054 66.042488 21.036583 68.049576 49.591549 70.064789 180.337173 72.080559 268.024811 73.076157 179.804092 75.091743 6295.003906 75.098808 85.761505 76.088821 70.018486 82.065155 1959.925537 83.061523 30.256069 83.067726 20.546045 83.078316 26.988094 84.08197 28.99802 85.075836 678.540466 85.082504 42.466103 85.089157 27.210882 87.090996 143.320999 87.095108 55.373558 91.054192 4617.962402 91.064362 113.410202 96.080826 205.438675 110.059875 26.742218 113.071091 3924.642578 113.079872 69.386337 113.085983 43.927284 114.068405 59.625473 115.054298 119.41243 117.056816 46.89064 117.070518 52.650593 118.065361 113.800613 125.070656 21.492273 126.054611 50.941425 129.069839 337.880066 130.065353 433.042114 132.080551 527.023132 132.086273 33.816673 139.085861 48.267635 141.101898 32.745064 142.064102 40.723156 143.086594 25.998398 144.080933 22.184935 146.097305 105.992508 153.102295 74.439842 157.101013 152.413849 158.083771 443.704651 159.0914 1502.356323 160.09137 28.422646 160.112518 148.547028 169.073151 20.891209 170.059158 243.681198 170.094879 22.184416 170.126205 40.750038 172.111755 58.085133 173.096695 24.521341 173.114746 34.30455 174.115631 29.475893 174.127686 14135.227539 174.138031 29.701778 174.141922 91.860641 174.147919 56.111546 175.141449 40.795654 182.095566 17.432875 184.115875 16.471113 186.089294 16.976185 187.086365 59.121639 188.090912 28.593414 188.108383 31.267466 199.122482 80.511124 199.131119 20.396828 200.107574 16.548843 200.124542 23.502701 202.122482 3398.350586 202.134674 53.236866 203.132523 27.704712 203.146729 22.898378 203.155106 74.685921 204.1586 41.248409 227.121078 19.80162 231.146347 48.009747 231.154999 18.429579 244.143738 878.97168 244.151794 28.979197 245.14241 36.47298 245.163208 28.057106 247.175186 29.638233 247.182602 64.995567 248.181732 27.680941 262.190704 37.024769 263.19455 25.660961 272.140259 137.644562 276.17749 33.247448 276.206818 19896.746094 276.223175 59.447308 277.224487 70.030136 277.233734 22.149372 278.207153 107.525528 286.187256 20.276447 317.200562 16.960026 331.211121 62.171822 371.177521 19.759247 445.260986 48.398094 458.267548 30.29587 462.287231 202.479828 463.283051 22.316744 547.341064 330.548126 548.346008 47.950676 548.373474 19.20204 END IONS BEGIN IONS TITLE=CCMSLIB00016266586 PEPMASS=569.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Anamorelin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39) INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266586 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266586 SCANS=2662 66.03273 13.107794 80.047638 28.39035 135.065475 30.720251 224.104752 21.511164 237.057266 11.959867 237.06282 158.255814 250.108154 27.531841 266.127167 48.887768 298.188721 216.641296 367.176697 33.743763 367.183411 14.401977 405.192871 23.834351 434.214325 165.72467 434.224884 30.270525 467.240967 256.083893 468.232239 33.809822 494.253632 24.846638 494.262665 20.527727 524.247253 22.782124 524.265198 74.562286 569.32135 2860.82373 569.348328 32.088562 569.379028 22.364729 571.318115 24.279072 571.323425 17.813679 END IONS BEGIN IONS TITLE=CCMSLIB00016266587 PEPMASS=289.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Difenpiramide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1 INCHI=InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) INCHIAUX=PWHROYKAGRUWDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266587 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266587 SCANS=2663 78.033981 726.878296 95.060326 1470.865723 152.061523 183.742523 166.074478 38.364292 167.084824 827.271545 END IONS BEGIN IONS TITLE=CCMSLIB00016266588 PEPMASS=293.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LORTALAMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC23NC(=O)CC(c4c(ccc(Cl)c4)O2)C3C1 INCHI=InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19) INCHIAUX=MJRPHRMGEKCADU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266588 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266588 SCANS=2664 44.04929 10171.078125 70.064415 4089.712158 82.06292 210.938217 208.053635 243.376251 250.060669 654.129456 293.105255 35459.375 293.126434 350.949402 END IONS BEGIN IONS TITLE=CCMSLIB00016266589 PEPMASS=399.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FURSULTIAMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20) INCHIAUX=JTLXCMOFVBXEKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266589 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266589 SCANS=2665 42.033512 838.57019 46.028389 62.47134 54.033539 364.459869 55.053864 111.209167 58.994637 152.422623 59.060219 261.226349 66.033615 106.44413 69.044212 729.984253 70.06456 348.027374 80.049171 708.525818 81.044312 7770.06543 82.039154 110.232094 82.060585 144.719193 85.064316 194.803726 86.988808 419.985321 87.026146 252.217773 89.197105 68.603157 93.044273 208.752151 95.059967 158.787964 96.055672 299.088806 97.076324 100.320915 99.02433 49.988537 102.035545 247.828079 105.044418 83.593124 107.060539 329.362488 110.052628 64.171921 110.070877 11290.949219 110.082016 303.876801 114.036758 400.42981 115.020851 4301.568848 117.036377 140.998566 119.059464 208.441269 122.045929 122.975647 122.070839 24674.816406 122.084511 129.930008 122.093788 99.283669 122.929962 65.91404 123.012833 27.987106 123.051888 54.111748 123.06646 198.815186 123.939552 27.45702 124.641983 32.048714 125.089973 216.614624 128.072998 92.308022 133.075836 243.961319 134.069626 116.40831 136.074615 107.419769 136.086899 239.393982 137.08197 2073.053467 138.064575 500.169067 139.097534 2120.324219 139.901428 11.259313 144.047592 2265.942139 146.043152 112.987106 146.992065 210.809464 147.077515 36.765045 148.086731 599.674805 149.081619 1227.214966 150.06517 292.365326 150.102982 237.452728 154.042542 837.798035 160.086609 377.537262 162.092041 139.210602 162.101715 168.269348 163.087906 83.938393 167.092133 1841.426636 173.050964 125.257881 174.102295 408.144714 177.113266 702.507141 180.112427 91.481377 191.092285 62.740688 191.129333 551.906372 192.114075 88.246422 195.05954 147.0401 203.129959 239.908112 204.114151 342.042969 205.10733 184.861038 206.074036 270.300842 206.126862 239.014328 219.122955 934.672852 221.138977 1328.383911 223.10231 317.753601 233.141479 97.46991 235.102844 80.160461 235.118195 170.482803 236.086807 227.719193 240.116318 4924.312988 249.075958 60.479946 249.137497 248.47287 251.094177 259.733337 253.11174 2668.905273 272.088196 84.46991 281.105835 2112.339355 282.114288 103.616051 283.099487 75.246422 314.088135 400.275146 399.152649 4081.121826 END IONS BEGIN IONS TITLE=CCMSLIB00016266590 PEPMASS=304.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5723477 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1 INCHI=InChI=1S/C17H25N3O2/c21-17-19-10-4-12-20(17)11-3-9-18-13-15-8-7-14-5-1-2-6-16(14)22-15/h1-2,5-6,15,18H,3-4,7-13H2,(H,19,21) INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266590 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266590 SCANS=2666 28.284597 88.046623 41.03833 375.135651 42.034065 563.602844 43.978134 20.595318 44.049397 13656.382812 44.056839 107.771416 44.481712 13.841171 45.055439 96.454941 56.012863 567.461853 56.017006 83.461311 56.04924 421.980255 58.064663 212.753098 68.04924 130.499512 70.064774 2387.323242 72.080582 543.870239 84.043213 269.285217 85.076248 445.614441 91.053902 288.365875 98.096031 857.859314 101.071396 62.026127 113.053505 111.242531 113.070427 62344.101562 113.077156 50.99519 113.083603 603.788269 113.623146 25.09782 113.705635 22.567564 113.823692 19.496471 114.004875 12.150367 114.058044 24.763536 114.066704 266.483154 114.395889 10.371059 141.07637 71.463654 141.101807 52957.011719 141.116882 529.44165 141.21553 18.473644 142.011459 24.598656 142.098007 347.501892 142.662567 37.250843 304.201782 364.305817 END IONS BEGIN IONS TITLE=CCMSLIB00016266591 PEPMASS=316.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160574 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1 INCHI=InChI=1S/C18H18ClNO2/c1-13(2)10-11-22-17-12-15(8-9-16(17)19)20-18(21)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21) INCHIAUX=HAHLHNVHJIYOMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266591 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266591 SCANS=2667 51.022785 186.53598 69.070068 376.327942 77.038231 2057.409668 105.032974 6957.430664 105.044525 87.60202 248.047348 2188.795654 250.042526 101.610023 END IONS BEGIN IONS TITLE=CCMSLIB00016266592 PEPMASS=284.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Solpecainol [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1 INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3 INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266592 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266592 SCANS=2668 34.203522 11.0 238.006409 11.0 867.783142 11.0 1007.281982 11.0 1178.491821 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266593 PEPMASS=302.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Solpecainol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1 INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3 INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266593 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266593 SCANS=2669 30.004047 53.633099 39.023903 260.987518 39.024841 154.749619 41.038708 807.795959 42.033855 493.814758 43.018192 69.964401 44.049263 56.490654 46.028835 65.755516 50.014133 120.435555 51.02277 803.567749 55.01791 374.266632 55.053917 193.687622 56.048889 175.97522 58.064636 1317.838135 60.044266 76.289001 65.038483 1231.812622 68.047302 78.194939 70.027573 80.41404 70.064285 565.183228 72.079742 77.536003 77.024803 64.93573 77.038284 21083.289062 77.049667 155.18985 77.519249 10.981492 79.053947 7747.117188 79.060745 134.061371 80.049637 166.781372 81.034058 55.804996 86.059349 48.89463 91.053535 9967.875977 91.06456 101.340569 92.061821 21.38899 93.033272 449.435577 93.064407 37.253124 93.06971 943.057373 95.048805 5054.30957 100.075821 92.036713 103.045486 41.573204 103.053551 7239.825684 104.048996 326.592712 105.069382 5214.745605 105.077049 179.559937 105.687675 40.961346 107.048546 25965.367188 107.063614 169.68718 107.08654 257.686279 107.638412 26.34794 107.903351 35.394352 107.96904 15.242537 115.054153 2169.854492 117.056519 1282.661987 117.070015 796.274963 118.064781 1911.638672 119.061211 29.16267 119.084938 87.690147 120.054283 153.435898 120.080376 8348.728516 120.094048 70.855446 120.100288 77.1278 121.086731 81.617981 123.240044 17.33016 127.054466 299.18985 128.061447 2719.574219 130.064758 2555.533203 130.077576 50.55109 131.048477 76.374756 131.066055 37.323917 131.08461 436.237732 133.064606 2011.362915 133.085175 253.157364 135.079819 5440.885742 135.095749 47.024033 141.069916 173.800339 143.074173 40.276741 143.084991 1074.488403 144.080032 653.122375 145.062744 209.248856 145.099106 92.602791 146.095901 1498.834839 147.094391 58.869797 149.081177 74.287086 150.092468 363.799591 152.106094 73.430824 155.059586 63.667892 157.083969 59.537762 157.090927 180.546463 158.095901 665.566223 160.075653 92.704048 160.111938 3884.996582 160.124481 63.917526 162.127991 626.845886 164.106232 656.119873 172.111221 473.180115 190.122772 432.013733 253.144638 82.31353 254.154053 4054.083984 266.154724 593.349426 284.165588 851.433105 302.17627 60.742477 END IONS BEGIN IONS TITLE=CCMSLIB00016266594 PEPMASS=274.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mavacamten [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1 INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20) INCHIAUX=RLCLASQCAPXVLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266594 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266594 SCANS=2670 23.58868 27.389359 37.412441 17.415836 42.03442 111.917267 43.029675 125.161438 44.013302 101.086151 51.02272 180.521469 55.151955 13.389891 61.039688 241.915009 67.89167 33.061047 68.013206 5146.214355 68.018028 103.543968 68.026443 10.33567 69.008301 73.728737 77.038368 4112.493164 77.048645 89.098801 77.058929 15.816571 79.054176 5247.300781 79.061501 127.915871 79.065201 44.623585 85.039597 9403.759766 85.048782 90.652916 86.033844 81.850021 95.049133 78.87001 103.054161 3350.862305 103.06057 67.512604 105.045242 111.593155 105.06971 30616.564453 105.081055 167.323135 105.085098 30.173557 105.171883 16.521334 105.290947 14.148402 105.55011 13.570424 105.815781 20.149258 106.049919 25.11261 106.119865 17.00366 106.177177 12.426589 111.018227 388.534241 128.036636 57.761223 128.045242 10758.083984 128.056763 81.790947 129.042343 87.222092 170.093796 32.803009 232.106247 410.880341 232.116089 69.134422 END IONS BEGIN IONS TITLE=CCMSLIB00016266596 PEPMASS=279.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nosantine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(C(C)O)n1cnc2c1[nH]cnc2=O INCHI=InChI=1S/C14H22N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8-11,19H,3-7H2,1-2H3,(H,15,16,20) INCHIAUX=RSMDQPNZAPMDJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266596 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266596 SCANS=2672 38.406559 20.640087 39.023144 161.869095 41.039051 345.927399 43.054447 95.765419 45.034389 532.526611 55.029343 1454.453979 55.054581 1364.192139 55.655788 25.967937 57.06992 126.262573 59.107002 18.219521 60.278488 13.660647 67.029991 341.426147 67.05439 67.127174 69.069984 813.989197 82.039688 2178.490234 83.023918 216.123993 83.085411 91.346504 92.024605 236.223984 93.008591 100.20787 94.03952 4735.626953 94.049019 92.679672 95.036697 82.089767 110.034653 10003.328125 110.045029 277.015717 119.035034 7244.975586 119.052803 47.401661 120.018974 621.55188 120.031937 78.71582 137.045547 52004.707031 137.059128 483.446106 137.071991 33.624523 137.387726 38.374355 137.833435 20.319454 137.96254 12.995094 138.030869 81.308159 138.158295 19.237356 138.173904 33.509785 138.410736 15.570175 138.734726 21.090841 139.540695 18.219521 END IONS BEGIN IONS TITLE=CCMSLIB00016266597 PEPMASS=274.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=662154-28-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C=O)c(C)n1-c1ccc(OCC(=O)O)cc1 INCHI=InChI=1S/C15H15NO4/c1-10-7-12(8-17)11(2)16(10)13-3-5-14(6-4-13)20-9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=ZUJFOJPVRRGGKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266597 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266597 SCANS=2673 39.023739 94.067543 41.039135 280.617188 52.03083 98.65654 64.030502 69.507568 65.038605 361.141174 67.054329 328.818787 69.070061 224.331284 77.03862 556.492981 79.054359 2550.815918 80.049416 1350.389771 80.067856 144.271317 81.032623 416.524414 81.041817 55.248734 82.123497 14.612511 91.053612 333.996216 92.025719 236.532928 93.056465 117.558578 94.064781 2217.341553 95.049103 46.657314 95.071877 64.510681 103.052429 137.207794 103.059143 102.31073 106.075806 20.296177 107.048477 233.75174 108.044197 2266.655762 115.053795 569.872009 116.049103 139.370926 117.069725 746.544678 118.064255 691.762512 119.037926 47.382797 119.06144 29.429644 120.043587 291.754242 122.06176 96.242462 127.053215 112.711739 128.047394 122.495247 128.062531 272.130371 129.060074 100.254585 130.064713 258.371582 131.049744 401.213409 131.085526 108.413017 132.044189 130.283615 132.080612 2166.146484 133.080917 151.331924 142.065582 52.394791 143.073059 559.489441 143.083313 178.848053 144.057617 17.84383 144.080872 4902.785156 144.090134 62.350323 145.065613 159.424973 146.059555 176.704681 146.095749 29.544559 147.080017 43.168373 153.070007 60.871178 154.063889 146.691589 155.05864 53.175404 156.081482 225.222687 158.096313 3732.935303 158.112106 123.365547 159.081726 49.523556 160.075211 144.715942 161.095627 36.831146 166.050049 331.720917 168.080261 30.051102 169.087708 74.020561 170.096497 486.83371 171.067886 110.05175 171.079636 69.264191 172.075775 3299.839355 173.083237 609.699463 173.117844 25.239752 178.049515 339.6521 182.09462 30.804605 184.075867 189.59285 185.971481 26.007729 186.090927 529.933411 187.099136 11887.266602 187.112991 49.290936 188.122391 24.183779 189.101364 11.464729 192.066116 58.51231 200.107224 338.219818 231.088669 562.950134 231.098297 66.488083 244.099319 100.900398 246.090836 103.36187 246.112518 11581.983398 246.130569 96.223007 246.147171 15.038631 274.10733 58.215145 END IONS BEGIN IONS TITLE=CCMSLIB00016266598 PEPMASS=320.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3291102 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(-c2cnc(CN3CCOCC3)cc2)c2ccccc12 INCHI=InChI=1S/C20H21N3O/c21-20-8-7-17(18-3-1-2-4-19(18)20)15-5-6-16(22-13-15)14-23-9-11-24-12-10-23/h1-8,13H,9-12,14,21H2 INCHIAUX=UCPVBLRLRLJZRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266598 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266598 SCANS=2674 81.043686 100.754166 93.056259 155.266556 100.075119 206.160507 106.064415 335.102417 116.048271 209.820801 117.057259 788.821228 128.048065 79.395775 130.063995 228.089813 131.060669 120.229172 140.049454 400.512817 143.072739 1815.524658 155.058594 259.583496 156.080521 101.181229 165.070343 209.916702 166.078506 303.942566 167.072968 1684.467163 178.075974 470.427063 179.085388 1162.6073 181.091064 149.185287 189.069138 2165.937988 193.088303 3383.359863 203.069611 108.570908 205.076691 469.315887 205.088318 527.833801 206.096573 2224.175537 207.104156 134.822144 215.069641 261.071136 216.079727 2287.782715 231.091324 224.962616 233.107025 49162.761719 233.125183 374.329559 234.219177 35.04998 235.429474 21.212517 END IONS BEGIN IONS TITLE=CCMSLIB00016266599 PEPMASS=332.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZALOXAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1 INCHI=InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22) INCHIAUX=CDFTVVPIMLXJRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266599 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266599 SCANS=2675 37.007366 112.002708 42.034187 379.428009 43.01778 31.198822 44.049728 1482.290771 53.038368 177.099213 55.054337 7094.805664 55.060383 127.820023 56.049328 565.543762 67.04287 227.730331 67.054611 321.441711 69.069916 1333.418091 70.031532 160.594208 70.065071 6326.541016 79.0532 83.307907 80.04895 493.648346 81.034317 107.74247 82.064804 608.001038 84.080719 539.864258 87.055176 978.178711 96.080437 1942.361572 98.096313 23279.488281 98.7864 42.30122 98.853775 38.103012 107.048737 877.558655 110.09407 98.629723 112.109558 280.339355 112.116463 96.068848 121.027359 137.934509 122.096466 266.963501 125.071053 5107.209473 125.08651 71.417488 135.04425 3020.751221 136.111969 396.47876 138.128174 416.323242 139.086685 415.777252 153.102234 2465.19043 182.127319 133.700485 224.176025 410.907898 244.134476 517.559875 246.148849 2985.733887 246.164902 23.961248 332.196533 10302.27832 332.23407 82.210411 END IONS BEGIN IONS TITLE=CCMSLIB00016266600 PEPMASS=450.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iberdomide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1 INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30) INCHIAUX=IXZOHGPZAQLIBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266600 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266600 SCANS=2676 55.018154 139.45723 56.0504 100.415672 58.065205 186.796555 68.05043 49.982994 78.046219 1096.766235 79.055161 80.96254 84.044044 553.591797 86.059868 1656.367676 88.075546 387.337067 91.054337 765.192871 96.044388 102.154648 103.054131 484.391174 104.062225 28833.384766 104.074127 340.015656 105.024193 65.720604 105.030716 50.26569 105.071014 69.172119 107.049355 99.708069 110.022789 54.453728 115.05397 296.004883 118.064018 119.161964 119.072044 126.603714 120.081223 163.371689 124.03904 118.066093 131.069519 49.280846 132.055069 52.53363 141.071533 279.964874 148.039795 400.956451 150.054977 240.843613 153.070923 133.18399 158.098343 150.074341 161.044998 178.154068 165.070038 148.81871 166.077637 309.537323 169.064987 143.676346 179.085571 485.356567 181.103821 221.708191 186.053955 86.41877 186.091339 2446.093262 187.100754 107.245361 190.122406 960.50293 191.084763 136.907837 207.077698 203.168137 209.095856 3412.62085 223.071671 64.002457 224.106003 535.750305 235.075073 2103.974854 252.102356 5775.664551 252.12233 37.80209 254.118088 276.319916 259.073273 115.52314 271.068665 58.019104 290.116333 1640.372314 307.145233 233.027939 308.132263 131.736008 318.112305 726.757996 320.126038 34.69701 334.978088 38.78215 335.138489 4690.830566 335.193695 59.913376 336.12439 352.424622 339.171356 365.954529 363.133148 5714.64209 363.172485 32.082474 377.187714 97.539665 450.202362 4762.220215 END IONS BEGIN IONS TITLE=CCMSLIB00016266601 PEPMASS=293.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lerisetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 INCHI=InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2 INCHIAUX=PWWDCRQZITYKDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266601 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266601 SCANS=2677 65.038712 2024.436523 68.050217 614.009949 70.065865 193.253494 90.975624 154.126755 91.054276 36081.523438 91.065849 294.965149 92.050003 707.619934 105.044098 253.835938 106.051674 580.487427 118.052361 2864.643311 118.063133 156.084503 129.044098 239.168182 132.067551 911.203552 133.063614 27891.890625 133.839874 36.415913 144.06723 77.874077 145.077011 293.681824 146.071106 28823.142578 146.083817 377.009064 158.071991 785.092834 160.086517 994.69574 172.084534 162.077087 173.077545 104.95446 173.082397 144.03978 187.097977 83.25103 201.113358 1659.714966 215.12883 316.802399 224.116898 114.330589 293.176117 3573.581787 END IONS BEGIN IONS TITLE=CCMSLIB00016266602 PEPMASS=381.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163143 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(Oc2c(CN(C)C)cc(S(=O)(=O)N(C)C)cc2)cc1 INCHI=InChI=1S/C18H24N2O3S2/c1-19(2)13-14-12-17(25(21,22)20(3)4)10-11-18(14)23-15-6-8-16(24-5)9-7-15/h6-12H,13H2,1-5H3 INCHIAUX=WHOUBWFAEDKBFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266602 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266602 SCANS=2678 44.049793 717.446655 58.066017 44.02071 92.016464 111.446785 107.049568 191.442764 108.012245 256.6008 115.054726 77.786507 148.031967 72.833405 152.061096 722.325195 153.069656 1815.504517 165.069412 116.48452 169.065247 392.734039 171.010468 107.259277 180.056915 7722.837402 180.741379 27.793213 181.064316 22379.169922 181.074539 75.047554 181.082565 138.641953 185.042542 87.892479 196.051468 100.182327 197.059189 5077.249512 197.071671 57.317139 197.082657 85.1931 200.06604 116.128754 200.082138 60.280987 209.069717 580.922424 212.029877 774.423401 225.115448 1267.455444 227.052887 2978.160889 228.027603 206.636124 228.060287 5180.147949 229.046616 49.758751 243.046127 75.589523 245.027145 7979.992676 247.022812 113.028183 272.111328 167.11673 276.999115 82.860855 288.069122 10091.174805 289.057953 80.351433 289.076538 15217.481445 289.097595 63.393166 289.597809 48.440083 290.065582 244.498581 320.040588 568.66864 321.047943 958.663818 334.056427 450.970581 336.073944 1606.62793 END IONS BEGIN IONS TITLE=CCMSLIB00016266603 PEPMASS=421.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HEXOPRENALINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c(O)cc(C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2)cc1 INCHI=InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2 INCHIAUX=OXLZNBCNGJWPRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266603 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266603 SCANS=2679 20.283796 11.0 35.058811 11.0 39.023335 151.0 55.05518 383.4375 55.56588 11.0 56.049274 144.0 58.064819 126.0 69.067604 126.0 69.123741 139.0 77.484367 102.0 79.053085 71.0 91.053017 517.137939 92.021065 11.0 93.066612 69.0 95.733963 12.0 98.096863 589.0 100.112862 209.0 103.05452 98.0 105.057152 94.0 107.050545 936.0 108.121719 12.0 109.028816 207.0 110.095291 106.0 111.064766 98.0 112.112595 192.0 118.065636 108.0 119.04895 160.0 123.044785 165.0 125.139854 67.0 134.056931 77.0 135.044052 600.0 137.059708 1581.293213 138.187088 11.0 143.044098 91.0 144.120575 11.0 146.05777 140.0 147.042648 90.0 151.061752 505.0 162.054977 180.0 183.977356 98.0 206.113586 76.0 220.130173 123.0 232.133224 944.0 234.149002 2825.064453 234.16539 55.0 234.280777 29.0 234.896591 48.0 235.050674 34.0 235.060303 26.0 235.132553 101.0 235.147919 183.185013 236.164459 99.0 251.072235 113.0 251.176773 250.0 252.16095 119.0 272.868378 11.0 286.106201 105.0 339.021851 11.0 385.210815 907.257446 386.23407 80.0 504.124634 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266604 PEPMASS=287.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=272769-49-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1 INCHI=InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19) INCHIAUX=KXSIHXHEHABEJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266604 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266604 SCANS=2680 43.054138 216.883713 44.049084 142.905029 55.054398 247.963379 56.050163 326.259644 65.037567 149.318344 67.042191 57.125111 67.052689 184.553116 68.049294 371.090149 70.065247 277.411316 72.080757 1331.135742 79.054451 298.266022 80.049255 689.781982 82.065186 2538.79834 84.081871 82.361389 86.096321 909.761292 90.033585 87.710342 91.053886 126.723312 92.049339 303.829376 94.065292 445.547577 96.080971 1602.737915 98.097565 433.803589 105.045769 47.643085 106.065971 494.310852 107.059654 271.324402 107.084503 65.368073 109.084686 73.504326 116.050323 92.257774 118.052383 1671.22998 122.09668 1792.847168 124.11219 16160.999023 124.122734 104.692345 126.128075 69.852913 129.069519 70.493317 130.065445 152.139603 131.059738 358.374146 134.096085 162.941269 135.103989 748.91272 142.052765 67.881744 143.056564 80.396973 144.067795 887.131348 144.080978 85.447525 145.0401 191.205139 147.053925 405.225677 155.059967 472.076324 156.065643 518.512817 159.090454 340.636169 160.063065 87.325134 166.065506 79.816734 168.070419 84.547211 169.075516 308.060181 171.092682 313.722046 172.086105 45.944244 182.084717 231.602539 183.090942 608.637817 185.069092 358.245636 187.086441 606.200623 197.092422 111.217545 198.077103 101.430977 199.086075 1735.081177 201.101257 200.765518 211.08551 776.91272 213.102066 2491.619873 227.103882 83.733459 227.118332 1221.492676 227.128265 85.594864 229.097092 127.358864 242.167038 171.8508 253.152954 77.368576 268.144287 328.139496 270.159943 12592.272461 270.172546 174.886612 271.070129 18.391979 285.169739 125.396873 287.186584 1712.555298 288.172791 162.026688 END IONS BEGIN IONS TITLE=CCMSLIB00016266605 PEPMASS=312.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4-Hydroxy-N-(endo-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)quinoline-3-carboxamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(NC(=O)c1c[nH]c3ccccc3c1=O)C2 INCHI=InChI=1S/C18H21N3O2/c1-21-12-6-7-13(21)9-11(8-12)20-18(23)15-10-19-16-5-3-2-4-14(16)17(15)22/h2-5,10-13H,6-9H2,1H3,(H,19,22)(H,20,23) INCHIAUX=ZPEDRMCLQWINAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266605 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266605 SCANS=2681 39.02446 229.678085 41.038765 188.831207 42.034313 546.166565 44.049801 317.361694 55.054272 37.767574 56.049549 880.778931 57.057549 2009.822632 58.054188 57.601738 65.038521 1056.10083 67.054276 7735.992676 67.059875 41.829178 68.04969 1026.208374 68.531181 32.047546 69.070778 588.699036 77.038734 3183.811523 82.06514 1400.499512 89.038696 202.050415 91.053932 3968.427002 93.069901 5228.359375 94.066063 407.647003 95.047623 69.650024 95.08503 1224.972778 96.080536 4882.20166 96.093758 51.538761 98.09626 4360.236328 105.043724 209.517029 107.085091 82.667656 108.080948 306.838562 110.096741 1452.60791 116.049393 430.25174 122.094994 83.852974 124.112244 11061.804688 128.050659 282.954346 141.137177 60.447529 144.04454 655.944763 171.053955 842.226013 172.038925 7825.769043 189.064819 935.873535 190.047119 167.394714 281.128296 1579.832886 312.170227 1670.14917 END IONS BEGIN IONS TITLE=CCMSLIB00016266606 PEPMASS=313.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piromelatine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1 INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21) INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266606 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266606 SCANS=2682 58.960804 159.941177 68.997673 123.589127 71.012901 54.991684 78.044022 71.190826 91.053688 125.262497 94.028107 50.931293 96.021545 38.309086 97.028183 466.610443 104.063042 75.66906 105.056084 116.46048 115.056061 350.377563 116.050789 48.763988 116.057465 44.369984 117.057213 141.16629 117.069633 169.717361 123.006943 128.165878 128.051208 36.636868 130.065414 1194.667358 131.046936 43.459545 131.072784 3356.614746 131.083115 51.561897 132.057114 71.225105 136.973068 82.711502 140.035736 40.946087 142.065887 426.752594 143.07283 2104.356201 144.080109 384.438354 145.051712 73.747345 146.060425 75.751221 147.080109 129.627213 158.059006 301.040497 159.067764 3740.091064 159.078339 103.052536 166.050339 180.858032 173.085083 55.424866 174.091125 9319.115234 174.100662 72.041908 174.1064 45.391186 175.720276 18.102762 227.079376 45.031006 241.098404 52.02132 296.093445 84.233307 END IONS BEGIN IONS TITLE=CCMSLIB00016266607 PEPMASS=361.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prednisolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266607 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266607 SCANS=2683 43.01899 257.677399 43.05542 136.795197 55.054554 326.004913 67.05426 416.288971 69.033913 92.425064 69.070213 89.557396 77.038826 381.811737 79.054001 784.669678 81.069733 347.879791 91.05397 2097.536133 93.070641 591.291077 95.085609 193.714966 97.065163 187.343216 103.054756 132.296371 105.070267 763.336731 107.048409 297.965759 107.085609 584.940552 109.064186 83.791214 109.101578 263.83725 111.082001 177.012512 115.054207 238.538345 117.070267 386.901855 119.085495 710.449768 121.064934 3919.311035 121.10112 104.623535 123.079773 289.071442 125.060028 167.095886 127.052406 87.171402 128.062241 412.988007 131.048874 71.88604 131.08522 485.795502 132.056305 375.341095 133.101151 146.574707 135.08075 937.438965 139.076401 85.586296 143.084869 261.140747 144.059418 71.104095 145.064972 508.367035 145.098663 165.185272 147.080627 4111.958496 153.0672 97.875877 155.085617 359.353455 157.098419 99.267014 158.071609 454.303345 161.096146 219.58876 163.111481 92.071617 167.083221 87.49424 170.073517 68.220444 171.079376 1939.139404 173.095581 1259.333984 179.084427 39.047173 179.108154 58.447487 181.066406 77.212982 181.102112 82.257706 186.098831 77.248634 187.114853 86.753212 189.091064 71.059906 190.078354 74.816307 194.074203 54.395317 195.117172 45.414322 197.09726 129.837814 198.103607 132.087006 201.125153 87.501205 205.097534 129.144196 205.120392 39.453442 208.086182 253.869049 208.0961 60.15472 211.111603 290.619965 213.12767 60.288998 221.093704 145.200165 223.11084 787.65509 223.149826 62.055424 225.127213 315.582855 235.108826 199.750031 237.127762 666.430359 239.141495 439.068115 239.149551 61.048336 241.16127 115.728264 245.099503 93.24926 248.119751 52.380035 249.126144 288.306854 249.163162 138.372787 251.144989 424.832367 259.112823 95.438812 259.147064 38.206154 261.126221 51.056618 263.143066 220.915543 264.154388 44.937218 265.121979 59.999382 265.158722 615.582336 266.166382 865.947266 267.174866 167.765533 271.146729 43.193947 274.136475 143.604996 277.157959 145.286636 279.168396 41.396378 279.174286 225.978531 289.158142 235.952499 295.165955 76.055038 307.167755 82.502373 343.191803 35.939785 344.193054 60.749668 END IONS BEGIN IONS TITLE=CCMSLIB00016266608 PEPMASS=441.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CC-885 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cl)cc(NC(=O)NCc2cc3c(cc2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1 INCHI=InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29) INCHIAUX=DOEVCIHTTTYVCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266608 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266608 SCANS=2684 55.01815 55.632896 56.049274 44.285118 84.044014 346.765045 103.054398 68.763687 107.073524 308.361725 116.049332 71.202477 118.066116 103.163979 130.064026 34.61034 132.043167 58.411095 133.053528 102.858368 134.059601 339.986298 142.041687 450.291443 144.041733 54.241753 146.059479 666.901123 157.090332 20.92679 163.087799 221.729355 173.107162 56.038052 185.082825 18.002674 189.065598 1403.620117 198.055634 39.841343 199.086411 26.396233 201.103622 148.896942 227.081833 379.043579 229.095078 35.869873 257.091675 159.727264 313.073669 102.983994 330.092896 245.069061 330.100647 2720.881836 330.11496 39.403553 332.096313 249.481857 332.113373 45.468616 368.116119 1477.828857 370.110229 75.535408 END IONS BEGIN IONS TITLE=CCMSLIB00016266609 PEPMASS=371.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remeglurant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1 INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3 INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266609 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266609 SCANS=2685 73.048294 75.483887 91.054146 2769.788818 92.277817 32.75251 108.030289 53.395008 115.054634 390.05014 116.061607 678.678894 116.93335 216.376907 117.031906 567.56427 118.932228 132.619904 128.061203 166.105469 131.085495 2245.074951 143.923111 92.149834 143.944458 281.773865 145.941635 115.48793 146.09726 248.212433 170.936172 120.870926 174.092178 197.504822 195.950943 170.776001 223.945297 3952.964355 224.608154 14.972548 225.610596 16.706137 225.942749 2027.193359 241.959473 118.651138 243.950027 100.91468 353.040436 148.613983 353.065491 72.454704 371.049103 471.479797 373.043976 180.515869 END IONS BEGIN IONS TITLE=CCMSLIB00016266610 PEPMASS=521.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALCLOMETASONE DIPROPIONATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3 INCHIAUX=DJHCCTTVDRAMEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266610 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266610 SCANS=2686 41.039845 221.275177 43.018394 773.402344 53.038967 79.432144 57.033527 11504.96875 57.040569 125.285805 67.054245 165.870117 69.070213 463.602448 79.053749 124.658325 81.069145 250.817703 83.04866 129.47258 91.054306 694.206604 93.069572 372.18573 95.048004 249.804672 95.085136 719.096924 97.064751 105.020218 105.069939 750.260803 107.085327 1116.597046 109.065262 228.227219 111.081322 114.115486 115.040489 417.781738 117.070145 211.497604 119.084915 720.532837 121.064346 3368.880127 121.10083 337.894012 123.080933 311.482269 123.117065 97.949966 128.061493 160.146332 131.084976 611.252258 133.064651 243.86908 133.100571 467.386658 135.080048 935.001038 135.117371 73.432144 137.095047 236.829681 141.045425 140.853668 142.079865 199.983536 143.085236 737.220337 145.064926 405.896057 145.102295 355.313538 147.079559 687.249695 148.119751 58.879715 149.0952 71.92495 153.044739 102.794037 153.091293 216.029816 155.0858 162.352295 157.102737 329.871155 159.080109 1382.191528 159.116409 93.005836 161.09581 337.77359 165.091522 135.789246 167.085815 283.088409 169.041458 131.020218 169.063171 162.76799 169.102921 122.607254 171.080414 4444.172363 171.093826 58.004795 173.096436 623.413452 175.111984 179.939331 179.087341 178.573685 183.076431 200.257843 185.094559 419.708527 197.09581 585.891357 199.116364 59.135708 205.042435 245.517822 205.100571 220.176147 207.080963 112.346466 208.089645 406.377319 211.113022 440.356354 213.091751 95.452362 216.092361 188.797791 219.05603 93.482178 221.095688 1611.30896 223.110886 879.744812 231.117249 293.861572 233.093353 313.015411 233.130798 74.502396 235.113312 949.519592 237.127029 453.245361 242.113571 95.642906 243.116943 376.432159 245.095261 199.657852 245.101242 224.469299 246.102875 418.638123 248.120178 655.325195 249.127502 793.704956 257.074554 236.121323 257.13382 130.708939 259.110565 672.27179 259.150299 167.877411 261.125305 1577.758179 261.139496 87.196373 263.106903 112.597664 263.141968 2616.492188 268.122284 151.28685 271.090271 91.83448 271.110931 175.52742 272.120636 659.850525 273.16806 191.609329 275.142639 2143.151367 277.120361 123.965393 277.158417 3134.703857 279.173706 2524.641357 283.1474 143.178467 286.13446 1249.461304 289.158875 483.733429 290.132996 103.004799 291.173889 2031.568848 291.190796 65.352303 295.170868 75.617889 297.103333 63.332081 299.117798 205.300186 300.149445 102.703568 301.15863 3541.083984 304.147522 123.331039 305.151093 150.014389 306.162018 179.191574 306.181122 58.025017 309.188049 71.020218 313.132965 146.282043 315.148651 107.653534 319.169067 1983.30481 327.149902 197.458206 333.186432 101.357094 335.203125 236.818008 337.134552 378.891235 337.179962 955.467529 342.142456 161.135712 355.146301 200.182678 393.206512 255.331238 END IONS BEGIN IONS TITLE=CCMSLIB00016266611 PEPMASS=460.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SLV-330 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C(NS(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C22H26ClN5O2S/c1-24-22(26-31(29,30)27-14-6-3-7-15-27)28-16-20(17-8-4-2-5-9-17)21(25-28)18-10-12-19(23)13-11-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3,(H,24,26) INCHIAUX=VXVYAAXIGIEBPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266611 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266611 SCANS=2687 42.03471 249.884842 45.975391 183.223404 51.021915 100.069702 55.053822 96.944847 56.050068 465.806732 57.044891 3225.109131 57.053192 74.132149 59.990879 80.626602 69.045189 1384.991821 69.05304 49.309078 77.038567 911.281433 84.080917 2946.067139 84.086311 96.368958 86.096619 3504.078369 86.110474 49.808891 89.038399 53.984707 91.054039 7342.13916 92.048676 61.452641 93.995926 131.374557 102.995979 12354.59375 103.006081 67.599861 103.05442 513.0 103.994278 197.168747 104.049469 3155.563477 104.066864 72.283333 104.992348 267.167694 111.000198 336.406342 115.05426 7523.539551 116.049652 952.708191 117.057404 2836.034668 118.058075 136.121094 118.065033 5079.439453 118.074852 44.469551 119.060577 510.454376 120.080536 484.389587 121.006477 162.02919 121.084618 113.233078 125.015259 2183.056885 127.012085 284.402954 128.04953 3856.42749 128.06842 83.24482 137.016357 149.15274 138.010208 3153.647461 139.01915 49.784767 140.007355 518.070007 140.02951 63.52092 142.05098 103.399345 143.059586 115.733383 144.070038 154.452484 145.075409 2675.543945 145.089203 108.539536 146.05809 246.823715 148.042557 549.025818 149.01503 10752.125 150.011444 241.29303 151.011765 1483.2948 152.02626 1955.654297 153.021835 305.669067 154.021347 310.639343 159.089554 421.415955 159.095901 169.182159 165.064865 135.716461 165.070892 223.569046 177.020798 175.343002 178.077515 239.68924 179.080841 82.981407 190.078018 69.431725 191.075623 137.672272 191.085129 2486.472656 192.078705 200.457642 192.09317 16277.586914 192.105759 76.660896 193.088318 2119.628906 199.029312 159.927444 201.045441 253.335602 203.072708 77.308983 204.078873 117.502731 212.037018 263.346161 213.045517 148.971664 214.038803 65.492737 218.077911 75.739723 219.091446 186.766251 220.098709 336.874878 226.042496 144.015167 227.048584 3456.796387 227.061829 9288.467773 227.083771 134.41684 227.914688 47.740284 229.042587 342.89859 229.04985 298.936157 230.056076 476.019501 254.060318 105.811775 254.926468 61.15538 255.032227 64.618324 255.068008 103360.132812 255.087143 2502.318359 255.207825 73.985985 255.272491 46.591576 255.531006 181.129379 255.541351 171.005096 256.279724 44.965832 256.313812 48.959026 257.083862 1856.127441 258.067535 153.078583 259.090546 57.98624 267.063171 59.494244 282.07782 1337.214722 283.083405 44.851925 294.081207 56.54084 296.085541 49.218742 296.095886 414.961182 311.10614 97.664635 346.034668 61.621403 346.043427 57.915428 357.052368 157.199677 375.067841 12685.517578 377.06543 3408.56543 377.091736 45.965324 END IONS BEGIN IONS TITLE=CCMSLIB00016266612 PEPMASS=482.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SLV-330 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C(NS(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C22H26ClN5O2S/c1-24-22(26-31(29,30)27-14-6-3-7-15-27)28-16-20(17-8-4-2-5-9-17)21(25-28)18-10-12-19(23)13-11-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3,(H,24,26) INCHIAUX=VXVYAAXIGIEBPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266612 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266612 SCANS=2688 33.180141 11.0 69.045418 103.0 70.034248 11.0 79.02655 88.0 125.139854 11.0 131.060669 130.0 132.080322 101.0 159.089615 172.0 222.649353 11.0 226.062042 210.0 285.378754 11.0 307.935577 11.0 318.080231 75.0 327.416656 11.0 348.523621 110.0 396.812469 14.0 397.045746 152.0 399.04007 134.0 450.147095 11.0 482.140106 361.453705 484.138184 151.0 484.162384 110.0 535.329163 11.0 969.853821 11.0 1018.680664 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266613 PEPMASS=347.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MORPHERIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1 INCHI=InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3 INCHIAUX=JDEDMCKQPKGSAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266613 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266613 SCANS=2689 39.023132 148.879517 42.033821 1397.846558 42.038475 77.837708 45.033737 328.360718 54.033432 177.454971 55.053005 87.471306 56.049164 5557.72168 58.064262 461.019775 68.05014 245.153488 70.064598 6796.580078 79.053696 156.439377 82.06514 1121.389648 84.080498 2446.568604 86.060692 124.083618 86.096832 663.746887 91.054199 1489.117432 96.080345 246.82782 103.053818 574.935425 105.069664 719.737 109.087585 248.953995 112.078247 127.083618 114.091034 24434.748047 114.103172 124.872658 115.053307 645.401611 115.134705 56.230331 117.069649 1694.301758 128.061615 293.06308 130.07785 369.496033 131.084854 845.084473 143.085236 306.690247 145.061386 70.120483 145.09996 491.900452 160.111237 372.093506 170.098038 204.203354 172.111206 670.726379 186.126099 1467.327881 188.109009 178.245911 188.143204 193.383484 188.151352 41.063091 216.137436 153.502472 232.133087 6505.571289 260.164246 23165.828125 261.189514 99.0 261.632446 10.581148 301.187286 137.299118 347.23587 171.822113 END IONS BEGIN IONS TITLE=CCMSLIB00016266614 PEPMASS=287.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161425 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OC(=O)c1c[nH]c2ccccc12)C1CCCCN1C INCHI=InChI=1S/C17H22N2O2/c1-12(16-9-5-6-10-19(16)2)21-17(20)14-11-18-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,16,18H,5-6,9-10H2,1-2H3 INCHIAUX=NGXAYDNHWQSDSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266614 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266614 SCANS=2690 28.452929 25.438074 41.038155 409.864014 42.033188 352.482574 44.049526 1403.614502 55.054184 2352.765381 58.064972 2450.856689 65.039551 161.950546 67.053932 2499.086914 68.048561 1128.970825 70.065178 4787.42041 72.080254 913.503052 82.06488 1269.52063 83.084709 763.161438 84.080299 2598.117432 89.038002 1451.446167 93.069427 777.799988 95.085281 2690.874023 96.080727 3066.700195 98.095993 12242.203125 110.096825 741.584656 111.104218 3046.843506 116.049057 13216.192383 116.062424 245.255127 124.112068 1070.410156 126.127701 40574.289062 126.138985 300.554565 127.478348 31.995056 144.044128 36775.042969 144.058304 314.824463 144.13829 14506.052734 145.133575 68.371323 END IONS BEGIN IONS TITLE=CCMSLIB00016266615 PEPMASS=421.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-41-8543 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc(N)c1N1CCOCC1 INCHI=InChI=1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27) INCHIAUX=AQYFUZRYBJBAGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266615 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266615 SCANS=2691 54.033432 108.5812 83.028236 215.475082 109.044395 7806.975586 109.058792 131.78743 120.055618 43.581394 125.07045 172.582001 255.111618 50.718636 267.109283 94.758087 297.121826 85.324898 312.137024 94.647156 312.143402 113.195862 349.141724 43.950417 363.139893 43.982811 393.184631 94.337868 421.074615 47.860939 421.190063 6181.566406 421.213196 54.178486 422.873016 15.096896 END IONS BEGIN IONS TITLE=CCMSLIB00016266616 PEPMASS=526.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N9WN9W54QJ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3ncc(-c4ncc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1 INCHI=InChI=1S/C27H24FN9O2/c1-3-37-14-15(11-31-37)27(25-35-36(2)26(38)39-25)23-18(17-6-4-5-7-19(17)32-23)10-21(34-27)24-30-13-22(33-24)20-9-8-16(28)12-29-20/h4-9,11-14,21,32,34H,3,10H2,1-2H3,(H,30,33) INCHIAUX=RETOYYSEVCBIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266616 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266616 SCANS=2692 137.051956 127.072197 164.061768 747.896667 164.067963 68.660385 191.0728 7787.535156 191.090866 48.512932 322.128601 32.110722 336.141052 90.309685 336.149689 65.861305 END IONS BEGIN IONS TITLE=CCMSLIB00016266618 PEPMASS=387.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=113777-33-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1 INCHI=InChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2 INCHIAUX=HCVRCHQFYYZPHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266618 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266618 SCANS=2694 41.03886 123.813965 42.033218 135.486115 43.054558 54.31805 55.017971 243.383087 55.054203 958.356079 56.04937 338.022736 60.0443 135.264755 65.037308 170.066727 67.053528 2326.556396 68.996384 117.889282 70.064819 1825.499756 72.043335 99.059662 72.080536 2185.182861 77.038216 429.248108 79.053276 1177.427002 81.069443 7661.396973 82.06411 69.722214 83.085716 466.130463 84.044716 241.787186 84.080246 1629.182373 91.05294 332.179016 93.069763 267.246368 95.04808 297.744598 95.085228 7489.507812 95.094391 42.554615 96.04303 98.540749 97.100151 165.450638 97.329292 16.363819 98.059708 404.841217 98.087128 68.367775 98.096092 1007.933594 98.101013 58.233982 99.105286 53.275146 103.053284 193.911163 105.069763 380.86676 107.048813 216.689682 107.08593 633.927124 109.027557 352.003937 109.05201 54.412605 109.064354 10293.480469 109.075409 106.081421 109.100624 4069.909668 110.096123 1241.464844 112.111954 2086.864502 112.120407 110.018379 114.091072 306.499329 119.048775 258.162628 121.027214 200.047333 121.064636 433.636658 123.080246 3579.933105 123.094795 35.719097 123.957481 68.444206 124.111511 878.219299 126.091171 978.275391 135.081192 266.720367 138.090027 52.488064 140.106567 2681.234131 149.060059 488.899414 150.092651 124.287125 151.073624 226.650314 151.080154 67.517097 152.106674 8530.318359 152.118103 75.980797 153.14769 43.266972 153.65564 12.700853 153.946381 19.890966 166.085861 724.374573 168.101685 5103.374023 178.089859 41.742161 180.101776 4759.054199 194.1548 386.307709 198.112061 69.506073 220.133408 2798.811035 221.186096 35.661228 222.148911 9499.214844 223.031296 15.258075 251.175247 394.796478 251.182571 41.848114 277.18338 98.549507 277.190521 210.771332 279.204834 723.312439 280.204041 31.844761 281.18576 98.75132 387.228149 18098.919922 387.250916 151.765442 387.375427 76.681427 END IONS BEGIN IONS TITLE=CCMSLIB00016266620 PEPMASS=422.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4TW7R18VOJ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(CCOc2cc3c(cc2)C(CC(=O)O)CC3)nc(-c2ccc(OC)cc2)o1 INCHI=InChI=1S/C25H27NO5/c1-3-23-22(26-25(31-23)16-6-8-19(29-2)9-7-16)12-13-30-20-10-11-21-17(14-20)4-5-18(21)15-24(27)28/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,27,28) INCHIAUX=BINJXYDNGPHRGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266620 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266620 SCANS=2696 37.012299 103.428543 39.022766 602.52887 41.038364 533.428772 43.01767 1534.200684 43.023605 223.785507 55.017792 929.700256 55.053047 202.309143 57.033436 65465.46875 57.042419 1032.386475 57.252838 129.477966 64.029839 154.657059 67.053764 435.971588 69.033264 1978.436035 69.069626 1403.270264 77.038513 4780.349609 77.048897 102.599907 79.054016 2256.381104 81.069214 169.728653 83.049065 1801.658081 91.042168 378.3573 91.05378 1478.283691 92.025993 710.713074 94.029526 167.942947 94.040367 116.271553 94.064888 808.871643 95.048576 422.371582 95.071777 106.242897 97.064529 9094.373047 103.053467 497.800385 105.069962 605.414734 107.049072 3601.663086 109.064392 355.69989 115.054314 2806.578857 117.069382 3681.186523 119.037003 1103.243286 119.085838 417.77182 120.056145 492.957428 121.064522 2070.486816 122.059189 985.386292 125.058739 385.757202 125.07486 162.700043 127.053314 188.200027 128.062454 658.728821 129.069489 4546.006348 130.066101 584.673462 131.048538 481.271912 131.085434 1985.451782 132.057098 411.733551 133.06459 5708.094727 134.059753 79187.9375 134.073746 1135.579346 135.019928 230.092758 135.043854 82744.929688 136.060287 203.100082 141.069275 790.757935 142.064224 213.30011 142.071518 92.703087 143.072327 612.084351 143.084625 219.928772 144.056564 509.857239 145.064468 16040.078125 145.074707 231.100189 145.102097 239.971344 146.089218 91.842911 147.079941 1725.226562 149.094803 91.111084 153.070312 162.771332 155.085815 387.314423 157.064301 735.871826 158.059738 1283.17981 158.07222 854.170532 159.08017 1999.34375 163.076096 169.52858 169.06424 241.185898 171.081604 1083.892944 172.087616 2386.290283 172.111832 1319.812622 173.056641 119.257179 173.082779 3343.509033 174.091019 9586.444336 175.075821 1046.910156 177.090988 581.685913 182.07341 194.771423 183.079514 184.828537 185.094742 172.428543 187.075836 582.139465 187.098969 855.564636 188.080612 91.657112 188.107269 2813.732422 190.084457 118.271355 193.08696 93.885689 197.083618 293.443115 200.105179 208.485641 201.092819 135.557175 201.127899 398.657074 202.084671 864.157837 202.096069 191.126938 202.123596 1512.424072 203.080994 554.156982 204.104416 485.736023 205.085983 3609.801025 210.128937 420.231232 211.112061 571.728638 212.106369 249.25708 215.094131 1894.482178 216.101959 10057.241211 218.117996 635.314453 227.10553 406.485596 229.122635 6866.702148 229.138962 372.200317 230.078583 121.785751 230.089935 106.942841 230.117844 174300.3125 230.135925 8093.446289 230.248383 104.285782 230.558746 279.185791 230.56781 439.883087 231.108902 289.673431 232.136139 186.848557 271.134277 135.642838 362.175049 5468.93457 422.196899 64507.070312 422.221771 1047.657593 422.460114 126.528625 END IONS BEGIN IONS TITLE=CCMSLIB00016266621 PEPMASS=365.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6069642 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(O)cc1)Nc1cc2c(cc1)cnn2CCN1CCCC1 INCHI=InChI=1S/C21H24N4O2/c26-19-7-3-16(4-8-19)13-21(27)23-18-6-5-17-15-22-25(20(17)14-18)12-11-24-9-1-2-10-24/h3-8,14-15,26H,1-2,9-13H2,(H,23,27) INCHIAUX=KDBSGGWWWMVKFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266621 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266621 SCANS=2697 39.010731 139.360733 41.027325 252.990845 42.023548 190.995956 44.039261 520.307617 55.046791 2485.914307 55.053032 63.864006 56.007763 127.333344 56.042465 9448.557617 56.051575 76.403381 69.064888 1137.357056 69.103569 12.582756 70.060165 686.323608 84.078224 1145.373413 92.047653 391.381653 96.078484 2581.498291 98.069664 60.84119 98.09465 36095.425781 98.106094 182.967331 98.175468 12.5391 99.090927 304.143585 99.18029 31.14426 107.047653 2956.599365 107.066994 131.290054 116.04821 560.734314 118.049492 58.02644 119.05822 163.29097 132.066635 184.571793 133.075745 1275.871948 134.058365 235.086288 134.066315 224.852859 143.061005 239.378677 160.087738 1820.061035 161.07077 126.711143 186.065887 63.342945 294.124237 2299.416016 295.573578 15.390108 363.182861 373.924744 365.19809 5503.413574 365.222931 19.688635 366.370697 21.906801 END IONS BEGIN IONS TITLE=CCMSLIB00016266622 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Falipamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1 INCHI=InChI=1S/C24H32N2O5/c1-25(12-9-17-7-8-20(28-2)21(13-17)29-3)10-6-11-26-16-18-14-22(30-4)23(31-5)15-19(18)24(26)27/h7-8,13-15H,6,9-12,16H2,1-5H3 INCHIAUX=UUMGNNQOCVDZDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266622 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266622 SCANS=2698 58.058346 1038.216064 79.050316 441.953888 84.077797 611.17688 91.052109 539.762451 93.067436 60.981682 103.052368 621.056885 105.068657 1532.353027 106.038925 139.509155 107.047325 576.061279 118.039185 580.035339 122.071251 181.076431 133.064301 896.792786 134.072006 1182.656738 135.043533 576.980408 135.066635 81.426407 136.051315 1497.540649 136.064545 56.892609 145.051453 957.948792 147.068146 844.97113 148.039246 233.966248 149.023743 80.598236 149.059326 583.610229 150.067581 4037.002197 151.086975 113.383446 161.04628 79.665825 162.054825 1927.328369 162.067352 66.451042 163.170319 26.300697 165.09053 8675.304688 173.04805 530.629333 177.041763 229.861649 177.054382 41.024639 178.085297 285.186981 178.096283 137.165512 179.069733 1203.675903 179.079269 82.426407 190.048843 349.977875 191.057251 1746.252319 206.081131 40453.96875 206.098816 426.487335 206.505356 23.849651 207.332245 44.656345 207.525558 42.763737 219.087143 378.554626 234.070175 29.48768 234.112762 75064.328125 234.131042 1063.216064 234.565186 103.097908 235.313248 14.404928 235.36467 18.595072 235.405624 16.107391 236.104156 37.361973 236.493729 41.828175 236.730438 26.48768 429.238983 2144.25 END IONS BEGIN IONS TITLE=CCMSLIB00016266623 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214287-88-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21) INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266623 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266623 SCANS=2699 53.031395 296.022675 68.990715 265.943634 111.000374 29.96909 126.010361 121.719551 138.010376 35.99131 140.04718 146.347275 152.014206 59.70504 155.060837 62.373241 156.079453 33.639736 163.02002 14.174771 167.07338 159.446472 169.045181 58.200146 177.05603 63.707996 178.999832 500.556488 182.081726 55.182178 186.998993 69.460602 197.071411 27.562721 201.034882 197.901123 208.992401 86.780823 210.080841 78.610809 215.053436 87.287804 218.028717 119.607468 228.99556 208.729202 231.031677 376.436279 232.0112 227.325012 237.014084 79.618034 237.07576 89.492928 245.046936 433.027039 245.055191 77.633049 249.004288 2695.099121 250.999466 128.379807 252.03801 101.526718 263.051758 127.751884 273.007751 27.150827 278.017426 164.405426 298.019897 151.671616 298.02829 170.079376 315.049347 855.7677 END IONS BEGIN IONS TITLE=CCMSLIB00016266625 PEPMASS=334.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Meglitinide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1 INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22) INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266625 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266625 SCANS=2701 45.021927 32.040272 51.014225 112.009125 63.01738 49.107101 75.018105 107.661354 77.03479 1324.562622 77.043732 13.996241 79.018173 41.131844 79.050316 503.120605 83.083191 12.688968 97.988327 88.761124 103.052933 1035.927124 105.030487 42.310242 105.068657 939.542053 110.99852 1722.944092 111.008644 15.770877 113.014008 453.937408 119.050201 81.373779 125.985741 2425.927734 125.99807 52.906944 127.982132 85.706665 129.009476 210.209381 131.04866 1823.905151 131.059814 63.960217 132.641571 15.693083 139.004669 575.336365 141.003052 79.891968 149.060089 75.345779 153.981903 613.386292 155.976349 42.237007 169.00499 8053.442871 171.002029 632.327576 179.104187 13.903117 END IONS BEGIN IONS TITLE=CCMSLIB00016266626 PEPMASS=356.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Meglitinide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1 INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22) INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266626 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266626 SCANS=2702 81.066788 44.376736 83.047195 91.112312 295.11203 46.206123 END IONS BEGIN IONS TITLE=CCMSLIB00016266627 PEPMASS=401.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162793 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3 INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266627 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266627 SCANS=2703 95.08271 73.966225 111.042671 30.15379 130.986328 91.643547 160.025955 283.424713 174.041367 119.626663 229.097778 150.866684 243.111389 132.977722 323.140076 54.900467 386.100708 361.591003 401.126892 1438.033325 1099.457153 10.508444 END IONS BEGIN IONS TITLE=CCMSLIB00016266628 PEPMASS=379.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162793 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3 INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266628 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266628 SCANS=2704 38.002823 66.400536 39.010986 201.898544 41.027203 496.598755 43.043324 413.339996 53.030861 294.218567 55.037674 88.026375 55.046986 43519.214844 55.055283 576.971313 55.702591 30.64715 55.752209 55.67384 56.176662 12.289386 64.973595 548.28125 67.048874 89.366699 69.065704 118.368271 78.989616 164.977539 79.050392 99.429893 80.96965 217.016113 81.066109 841.424927 82.985931 637.153564 83.070152 133.706802 83.082253 32615.753906 83.154388 11.098261 84.108093 13.165285 86.996864 104.058273 94.988525 108.16584 98.9823 121.264786 105.008804 1527.742798 109.003632 719.407227 111.034164 157.920502 123.019539 15030.78125 123.029121 261.290985 123.077492 47.982925 125.036034 208.916122 129.045883 1253.783203 137.035934 756.106567 143.997498 393.545654 147.057007 3395.891602 151.051392 65.454819 161.073059 293.143982 163.052597 79.585716 165.067398 42248.722656 165.084488 335.954468 179.082275 1780.08667 193.099289 6414.33252 207.116882 275.359924 221.129852 1436.522217 END IONS BEGIN IONS TITLE=CCMSLIB00016266629 PEPMASS=394.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amsacrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23) INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266629 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266629 SCANS=2705 78.032837 110.139084 92.049469 525.16394 107.058922 95.888283 108.067207 133.48407 109.076393 700.024048 137.070953 2669.328613 152.060974 1541.08374 152.070969 122.763222 178.065323 303.039215 178.608322 67.905136 179.072769 24895.392578 179.086914 202.377167 179.104477 42.233948 180.146545 11.835397 180.174698 26.057684 180.266602 36.544605 180.594101 65.564133 180.778946 10.503868 193.088516 417.522247 194.080917 146.352432 205.076797 73.987289 220.077759 26.89537 255.090942 224.11853 255.097733 73.219902 256.097168 167.63385 259.088013 70.988457 273.103424 403.988403 282.102966 221.453934 283.111267 146.390686 284.119751 259.910248 285.124237 228.654541 286.126831 178.815048 287.121704 108.730042 300.112946 2076.440674 314.128143 1434.754883 315.117126 84.782967 315.136688 65720.632812 315.158508 633.379272 315.650818 23.439281 316.013672 16.128773 316.159912 105.093857 316.30368 22.493816 316.48291 31.696848 316.973877 24.138878 317.07605 18.149582 394.12265 7914.597168 395.708405 20.377638 396.120728 252.766541 END IONS BEGIN IONS TITLE=CCMSLIB00016266630 PEPMASS=284.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tesmilifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1ccc(Cc2ccccc2)cc1 INCHI=InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3 INCHIAUX=NFIXBCVWIPOYCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266630 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266630 SCANS=2706 42.034122 373.741272 42.589188 17.60928 44.027893 17.279778 44.049763 7472.706543 55.054298 84.806084 56.049458 168.116623 57.059948 53.734997 58.065174 18791.78125 58.074108 141.647873 58.617878 10.867902 58.656437 14.799637 58.68367 21.193628 59.063629 73.348358 65.03849 210.403931 70.065178 536.831726 72.020485 72.851799 72.080864 9313.693359 72.087067 79.241646 72.092453 107.937576 73.088531 130.887024 73.104164 23.10747 74.096237 314.054047 74.260078 10.176176 77.038857 325.708344 77.043694 35.294212 79.056725 158.325531 85.089279 95.8274 86.096848 475.68631 91.054237 4525.537109 91.059799 115.239548 91.629929 21.317049 98.097145 83.173828 100.111969 12371.129883 100.121513 112.807045 105.071648 72.785698 107.04866 117.513191 115.052803 139.879013 117.069855 87.853302 119.049927 49.808216 128.06337 187.366058 133.064407 228.834274 141.070343 233.545395 150.091171 90.731339 151.054535 132.346436 152.061615 1646.349487 154.077332 90.688248 155.08139 154.941422 155.088516 174.112854 165.06926 712.109436 183.080231 40.882633 211.107193 71.163391 211.11293 310.356537 284.201111 1773.134521 END IONS BEGIN IONS TITLE=CCMSLIB00016266631 PEPMASS=380.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinolazepam [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2 INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2 INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266631 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266631 SCANS=2707 267.068542 66.262665 306.020416 13.382321 312.068359 111.124382 380.058014 39.186527 END IONS BEGIN IONS TITLE=CCMSLIB00016266632 PEPMASS=358.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinolazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2 INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2 INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266632 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266632 SCANS=2708 54.034519 130.922455 75.024025 64.501625 89.037651 46.998722 102.034355 14.374202 104.048637 19.784866 105.057167 16.444603 109.04538 196.436935 122.040588 773.976318 122.052872 57.213795 122.999542 53.706303 127.016701 60.409447 130.040543 120.1847 138.011169 208.89946 140.026276 876.127869 142.020889 80.009621 151.01857 321.277252 153.01564 45.514999 153.020493 44.208103 165.018295 68.389275 168.02092 141.274216 179.012222 88.895935 183.061172 197.737488 183.073654 37.874992 206.084351 72.545738 210.071198 53.715652 214.042923 118.80426 216.040039 59.753433 219.030701 669.452576 223.065781 50.217762 226.088211 100.822998 229.054031 38.084332 234.049164 468.855927 244.02858 59.679264 245.04039 1190.555908 249.059799 166.634506 249.080399 50.968513 258.047058 298.238892 259.042755 365.131592 260.027496 56.648479 261.052887 39.821484 261.05954 589.517944 272.049957 332.806305 284.038269 252.311584 285.058258 927.723999 287.038391 105.886719 302.086914 213.743973 311.994232 30.426973 312.055267 13.016667 312.069611 9947.598633 312.084442 51.4296 314.066864 1439.560303 340.064758 594.887207 342.063202 183.856522 358.076569 208.796158 359.070618 91.324875 END IONS BEGIN IONS TITLE=CCMSLIB00016266633 PEPMASS=304.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vildagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2 INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266633 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266633 SCANS=2709 41.039902 94.763054 43.019955 191.857162 51.024265 63.536659 54.033775 47.389431 55.017731 117.803375 55.029697 727.106018 55.054516 107.31498 57.033875 46.619057 59.049416 905.135437 65.038216 72.383072 67.054474 442.840607 69.034309 225.0186 69.07093 79.253342 70.065132 4484.300293 70.074936 21.152714 71.049744 216.508621 77.038666 2848.619629 77.045044 142.773651 79.05378 600.222778 80.049965 79.54084 81.070107 1551.15686 83.048256 75.429802 91.054237 3842.84668 91.063652 110.541801 91.249138 30.291275 91.919815 15.400012 93.050629 60.301289 93.069809 16621.865234 93.080986 141.848495 93.225197 22.53108 93.994331 20.419914 94.042313 56.780399 95.048973 9114.744141 97.062302 66.496826 97.076019 22384.417969 97.087379 197.947021 97.09317 31.794579 98.073341 197.174774 98.087646 82.660378 98.671745 11.616573 101.041588 10.92779 105.044464 238.923676 105.069885 1283.810669 107.048355 128.681534 107.085617 4055.467285 107.093742 124.889168 107.83551 10.396208 109.064438 2316.46167 109.100754 412.519989 109.112221 41.94117 123.080055 113.053818 123.116386 178.380264 126.101532 65.96154 127.086388 390.477478 133.100998 1490.899048 151.111557 5959.09668 154.097321 10696.838867 154.186401 22.490076 180.136414 51.39695 304.202606 346.022461 END IONS BEGIN IONS TITLE=CCMSLIB00016266634 PEPMASS=267.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Miroprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1 INCHI=InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20) INCHIAUX=OJGQFYYLKNCIJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266634 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266634 SCANS=2710 51.023197 319.651428 65.040298 108.747116 77.039856 209.262589 78.033989 5423.672363 91.041252 216.412567 92.048599 131.91925 96.0439 106.355797 105.044785 408.566193 107.047401 118.44809 115.054077 680.707947 117.069763 2106.693115 130.065475 480.500275 131.048874 288.953857 142.064697 109.357628 143.07196 1161.017578 167.072357 347.596222 180.080399 115.275955 181.088928 112.309647 193.074402 1015.986572 194.083923 6913.491211 194.094955 193.153122 204.077515 61.356712 205.082596 156.723129 206.082825 1922.075562 207.910126 10.252884 208.099625 2711.437744 221.106995 35095.105469 221.548157 12.781725 222.13266 112.817253 235.08638 3454.500977 249.104599 338.237671 250.103821 106.275955 252.088913 11165.338867 267.112885 69754.679688 267.600189 19.712507 267.988953 40.13752 268.350952 38.459621 268.453217 29.758652 268.992615 20.459623 END IONS BEGIN IONS TITLE=CCMSLIB00016266635 PEPMASS=311.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bifonazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1 INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266635 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266635 SCANS=2711 65.038765 543.266235 77.038734 359.035492 91.053963 16457.404297 91.062248 252.156158 91.069572 39.380325 115.054031 10765.374023 115.069 45.232437 115.985947 19.68763 128.062683 102.720451 141.06955 3903.374756 152.062073 242.755493 164.061386 239.952072 164.068192 85.204422 165.069321 12906.717773 165.081314 142.079224 165.774704 12.615645 178.079239 266.671692 189.06842 72.608925 202.076218 766.520142 215.085297 1945.144775 227.085815 375.435547 228.093048 6456.308105 239.083664 87.703606 241.100906 2169.918457 241.112091 66.802094 241.121597 57.80518 243.087326 63.534184 243.116516 35031.15625 243.135803 291.403351 243.892868 30.568769 244.100876 66.185417 244.320602 15.115464 244.403305 15.815003 244.588852 14.825624 245.478256 23.563505 END IONS BEGIN IONS TITLE=CCMSLIB00016266636 PEPMASS=283.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxindanac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccc1)c1c(O)cc2c(c1)CCC2C(=O)O INCHI=InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21) INCHIAUX=XMTKXTUIUKKGIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266636 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266636 SCANS=2712 51.0233 140.637787 77.038712 1619.260254 77.049843 57.655891 80.946579 47.439644 95.049438 71.11058 103.053139 261.872559 105.033409 1730.637207 105.07003 73.649986 121.065361 36.587887 131.049118 255.451187 132.057007 606.063171 159.043854 57.795704 160.052567 206.49437 187.037399 61.000851 205.048981 1201.057251 237.091003 44.679939 283.096741 66.393364 END IONS BEGIN IONS TITLE=CCMSLIB00016266637 PEPMASS=487.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olmutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1 INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266637 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266637 SCANS=2713 55.017231 102.804657 58.065956 184.545898 70.064186 206.576187 72.081375 226.932449 97.076233 51.736259 104.048531 50.902325 106.064507 57.22678 109.053413 56.796124 117.058617 83.107323 122.059258 53.710773 126.001022 63.489361 132.080154 36.676941 133.076645 43.445229 133.088898 62.870651 145.088379 66.201736 186.089951 29.182327 296.047272 40.198364 347.094147 27.206236 374.104401 118.959999 375.11554 128.393829 388.122528 27.392893 389.107666 68.917252 401.16156 22.802729 402.104492 209.465515 428.118225 131.333481 430.13501 388.963013 432.171631 493.389496 469.178345 31.546505 487.190887 2849.05127 835.409119 23.078894 END IONS BEGIN IONS TITLE=CCMSLIB00016266638 PEPMASS=495.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIBF0775 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2 INCHI=InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3 INCHIAUX=JGQSLTZPBLZNBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266638 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266638 SCANS=2714 58.028641 624.741882 86.060402 405.602295 104.049049 67.909698 248.069061 101.554512 307.138184 217.377274 307.144012 492.827759 353.124786 73.302895 367.185364 105.573624 410.186676 2264.87207 END IONS BEGIN IONS TITLE=CCMSLIB00016266639 PEPMASS=294.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=anastrozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C#N)c1cc(C(C)(C)C#N)cc(Cn2cncn2)c1 INCHI=InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 INCHIAUX=YBBLVLTVTVSKRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266639 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266639 SCANS=2715 41.038605 114.583817 65.037766 86.279556 68.050354 60.234165 77.037918 61.965797 91.05381 839.790588 102.046577 131.407303 103.054398 141.711502 104.048645 55.828449 105.070786 50.261307 115.05407 3927.410645 115.061188 191.922119 116.04895 409.087708 117.069115 205.123398 119.085876 59.883984 128.048523 32.186966 128.062027 859.314575 129.069336 2857.440918 129.078049 49.200127 129.08551 17.111467 130.066635 321.109558 131.0728 36.900234 132.08844 92.278694 140.048523 354.269562 140.062576 44.359104 141.069931 1547.572021 142.064941 6479.923828 142.078537 488.47287 143.085709 317.627136 144.097961 36.393814 153.055618 178.510986 153.070755 45.98204 154.064789 364.105469 155.061737 59.605305 155.083145 160.499969 156.081497 659.834717 156.087662 30.421555 156.093796 415.830566 157.088989 1821.024658 157.102982 44.002644 158.104202 85.688782 166.065552 25.651323 166.074814 61.960758 167.073105 326.521851 168.068054 135.269104 168.080734 2015.363892 168.088867 23.949474 168.096939 10.193325 169.077179 176.8311 170.095169 377.719391 171.117111 111.362488 178.061035 27.390762 179.059067 123.596916 180.068161 97.111275 181.071442 31.816477 182.095779 141.699692 183.104462 337.030365 194.08609 98.526131 195.090973 1343.244751 195.097061 14.437108 195.104401 45.202911 198.127975 678.098206 209.099655 11.420922 209.106949 1034.280396 210.105331 103.135811 210.115341 3244.273193 224.972565 12.213787 225.046005 67.998741 225.12471 66.513695 225.138687 42090.109375 225.14978 19.60326 225.157608 285.616547 225.573166 16.016243 225.582703 39.62331 226.125854 13.671777 226.213196 11.189157 226.261719 23.697334 226.438873 10.414733 226.465698 17.700232 226.582138 22.628143 226.755096 26.120407 226.794846 19.496485 226.912216 21.046253 227.026917 12.57789 227.678055 16.39024 END IONS BEGIN IONS TITLE=CCMSLIB00016266640 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SJ-3366 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O INCHI=InChI=1S/C21H24N2O3/c1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26) INCHIAUX=BEMROAADXJFLBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266640 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266640 SCANS=2716 39.023434 674.009277 41.038982 1169.046875 44.0135 448.914368 44.049824 302.779449 44.056843 57.969162 53.0387 3210.73999 53.043541 130.531525 54.033981 1477.180298 55.05389 120.616272 65.038773 406.922485 66.033745 479.252228 66.0466 247.934052 68.013084 957.307495 68.039803 109.286934 68.049469 15999.30957 68.059036 230.848099 68.704224 18.151178 69.008423 312.205566 69.033234 717.907471 70.028702 97.224838 71.023964 196.728485 77.038734 1176.627441 78.033737 840.227417 79.047859 88.75589 79.054138 10328.96875 81.069832 14687.165039 81.854607 28.085226 83.060829 339.533264 93.044426 960.177734 94.028633 443.549896 96.044113 20342.464844 96.051392 240.124741 96.058899 39.368305 96.764259 25.376017 103.054176 272.402588 105.069351 4614.646484 111.018883 65.255676 111.056602 177.78714 114.053276 237.590378 119.084969 271.441559 121.039207 191.585434 122.022942 48.174305 123.079643 171.112625 124.039825 305.290802 129.069031 197.151184 132.081543 191.119919 133.064651 4584.70166 133.074371 590.337036 139.050278 10065.495117 139.06369 138.251816 139.188507 59.99229 141.068619 144.806427 142.078766 286.996155 157.100586 267.898926 160.076675 94.13961 167.04509 8838.740234 183.080521 83.597 184.112961 143.798706 185.056168 1351.494141 185.097427 126.616272 197.084091 99.910919 214.12262 722.855713 226.119659 95.321632 230.115494 309.465942 243.078415 97.271515 244.082581 217.289032 258.098877 235.570023 273.123383 13101.974609 273.137787 123.581161 285.124237 92.310066 END IONS BEGIN IONS TITLE=CCMSLIB00016266641 PEPMASS=478.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-0300302 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(O)C(CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)O)c2)cc(OC)c1C INCHI=InChI=1S/C29H35NO5/c1-19-26(34-2)15-24(16-27(19)35-3)29(33)25(14-21-12-22-6-4-5-7-23(22)13-21)18-30-11-10-20(17-30)8-9-28(31)32/h4-7,10-11,15-17,21,25,29,33H,8-9,12-14,18H2,1-3H3,(H,31,32) INCHIAUX=USAXUWZJQPBEDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266641 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266641 SCANS=2717 43.017948 110.739021 57.033279 133.395126 66.044945 59.043907 79.053734 162.123184 93.057289 953.761047 105.070107 226.657333 106.065376 3277.158691 106.080872 87.707314 110.059898 355.59967 118.064857 182.208527 123.081001 93.015854 152.07048 3866.923828 152.080383 129.956177 165.091064 651.108582 191.107025 81.671951 248.145615 378.117065 400.226166 529.921082 460.245789 263.628876 END IONS BEGIN IONS TITLE=CCMSLIB00016266643 PEPMASS=377.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=enalapril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25) INCHIAUX=GBXSMTUPTTWBMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266643 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266643 SCANS=2719 43.018154 84.760994 44.050095 667.237732 44.05637 83.463493 45.034035 499.227081 56.050037 3055.262939 56.056213 51.773922 58.06567 55.404423 65.03904 58.425468 70.066132 393.546326 70.074341 39.552429 73.065079 732.963379 73.069923 80.368217 74.023384 107.900597 82.066154 55.279396 84.044762 194.001099 91.054459 11345.664062 91.062569 57.524113 97.05394 45.706886 98.059204 154.817139 99.041878 39.009758 102.055244 1644.902954 105.068787 143.555023 115.055191 128.581268 116.07164 339.893494 117.069984 9915.424805 117.081848 59.087669 118.764679 26.822216 119.085258 125.988708 130.086609 3448.771484 130.094437 37.796654 131.071899 49.262035 134.096802 1893.037598 142.084122 44.812653 143.084732 133.206406 145.064926 31.429327 160.112335 5269.925781 162.127686 33.778969 206.118622 423.060974 206.152145 35.949982 222.241058 17.976776 234.149017 9757.464844 303.171051 1574.051025 END IONS BEGIN IONS TITLE=CCMSLIB00016266644 PEPMASS=352.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tamibarotene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2 INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) INCHIAUX=MUTNCGKQJGXKEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266644 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266644 SCANS=2720 39.023815 183.130554 39.027767 97.891747 41.038898 614.938416 43.055756 89.452637 55.054684 624.65332 65.03907 3204.618652 69.070305 3649.214355 71.085999 179.309891 75.022652 79.702309 77.03923 255.408615 79.054825 436.745575 83.086311 194.822754 91.054855 109.527733 93.03418 647.589294 95.049789 400.184662 103.018356 222.512863 107.049362 1944.154419 111.117249 838.629028 121.028946 3574.123779 121.063927 394.525635 132.04393 1177.505981 132.079865 165.18335 135.043457 123.493233 135.081055 1293.177002 135.089081 61.803127 139.038498 736.428223 146.058197 217.479706 146.096802 78.222603 148.037949 169.278061 149.023346 24664.898438 149.036041 1846.101807 149.09639 457.862579 149.293854 12.027063 149.85379 15.932343 192.084534 93.356583 242.08075 1996.502075 242.109238 10.506765 250.085449 1002.136902 254.080261 2239.702637 264.102325 701.655334 268.097107 4096.285156 278.120972 202.682678 282.112335 9505.34375 283.678436 23.148848 296.128143 4859.643555 296.157043 69.601486 310.144897 63.43911 352.190674 935.123901 END IONS BEGIN IONS TITLE=CCMSLIB00016266645 PEPMASS=409.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Contezolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C=CN(c2c(F)cc(N3CC(CNc4nocc4)OC3=O)c(F)c2F)CC1 INCHI=InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23) INCHIAUX=SULYVXZZUMRQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266645 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266645 SCANS=2721 41.042641 61.596039 54.034523 81.907967 55.018456 442.418915 56.012745 28.529829 56.049862 261.500885 68.049881 889.945374 70.029877 252.776505 78.03421 194.27092 81.03389 386.949188 82.051659 339.731506 85.040146 838.868713 89.394127 82.430603 95.02301 183.546448 95.06012 653.484375 95.086227 24.857115 96.043854 76.157654 97.039948 2057.247559 97.048027 93.808426 109.038658 132.40361 111.055595 1546.619385 123.04261 49.869843 123.055374 2406.401123 141.066757 1507.58252 152.033966 253.517014 160.038834 148.835678 161.031509 808.357056 165.027283 105.750252 170.779831 12.247506 171.027969 175.040436 173.031616 564.104492 173.045883 129.813187 175.047043 221.976562 179.042648 93.770164 181.056244 99.264931 184.037415 217.14122 185.044418 274.251801 187.048264 519.189087 191.039886 57.358364 199.048065 724.146484 201.029221 145.295135 205.055801 141.126038 207.071518 139.657181 211.047318 301.559235 212.069092 78.025635 213.062973 468.595184 214.03212 76.189301 225.063583 437.851105 226.049667 84.430656 227.045013 358.333191 227.054474 696.306824 237.064178 88.609283 237.085785 63.628483 241.057968 83.26722 241.078186 133.665543 242.064728 606.658813 243.074387 1004.475891 251.043121 372.967163 251.078705 243.126877 253.059479 259.457245 254.079269 209.097488 255.07309 2303.919678 256.068634 94.725922 261.073364 94.003952 261.083862 198.871658 263.08078 412.20755 267.073761 103.735901 269.054016 2366.541016 269.088837 1680.129639 270.046997 62.326992 281.090668 2364.603516 281.596436 12.856716 283.091095 67.260803 287.063385 321.982819 295.080536 78.72979 296.104065 85.485695 314.066925 31.742243 317.121124 78.221054 328.106506 61.514236 336.100708 30.324041 345.118073 48.150894 347.108917 236.071472 352.088135 98.444565 355.105713 57.50473 365.122955 895.451416 391.100098 672.646545 409.091583 32.995857 409.112152 9059.736328 409.132843 205.331009 410.231903 24.127354 END IONS BEGIN IONS TITLE=CCMSLIB00016266646 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Kaerophyllin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C=C2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1 INCHI=InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3 INCHIAUX=CSKOHFAJPKLSBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266646 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266646 SCANS=2722 43.018333 62.540676 55.019512 57.129494 77.038597 560.444336 79.054382 302.35141 90.046562 142.339752 91.055107 356.583435 94.042305 40.691292 102.046486 91.729721 103.053726 445.2547 105.034714 298.018127 107.048653 358.126678 115.055061 262.544067 117.069336 112.101051 119.051308 77.11631 120.056877 106.720329 121.029343 43.463364 127.05423 306.108612 129.067932 134.569473 130.04129 49.457935 131.049484 437.747833 133.027985 62.227783 135.043762 2759.012939 145.065964 86.68454 151.075577 1368.801758 155.046982 121.238022 157.064697 75.175156 159.043991 248.163528 160.051666 409.965332 163.039612 125.211617 163.076248 391.999939 165.054947 110.059273 173.058746 197.509323 175.076141 97.751144 177.092667 49.785503 179.071152 117.675507 185.059555 331.310333 187.043442 108.178719 187.074265 55.857479 189.091934 36.430603 191.07045 435.115265 201.089798 68.473114 203.070389 219.60173 203.08136 61.786388 215.070541 20.536098 219.082626 55.041451 221.094223 61.058571 229.086395 38.789112 233.095901 127.560669 246.065216 44.015335 249.090439 30.144066 259.076935 51.437981 261.087433 168.17868 261.09668 84.172592 262.095154 227.959915 265.121216 200.243362 276.080322 93.833649 278.098236 47.699554 289.088562 151.156647 290.096161 175.656586 292.10849 333.457367 293.082306 107.336945 302.092865 434.764709 305.078796 198.637299 318.088623 172.667923 318.098999 37.066776 320.104095 1094.87207 333.111969 172.387573 336.100708 62.354794 351.121918 135.051529 END IONS BEGIN IONS TITLE=CCMSLIB00016266647 PEPMASS=565.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=121346-32-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1 INCHI=InChI=1S/C32H40N2O5S/c1-23(2)31-27-10-7-8-11-28(27)34(4)32(31)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3 INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266647 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266647 SCANS=2723 42.034626 211.847504 43.042049 145.352493 45.03347 36.89397 57.033615 49.409458 58.065498 9851.044922 58.072693 173.446884 65.039375 54.840076 77.039772 377.796204 79.054398 1348.018311 79.060249 134.308609 80.290512 21.677847 84.08168 59.691597 86.095833 222.318253 91.054398 479.368195 93.06765 92.178276 103.054039 1065.304932 104.06221 58.232765 105.069695 4450.527832 105.078651 84.122337 105.083633 102.053223 107.048897 492.454132 107.086662 169.969147 109.063187 193.475037 117.070755 75.980301 118.041008 728.235107 120.053253 35.090324 120.057877 661.443359 121.064774 1104.732544 122.07354 205.463608 122.078247 89.504868 131.049683 386.316772 133.065125 3366.710205 133.074631 203.668518 134.931824 20.790142 134.985077 26.11079 135.043396 1554.820557 137.095978 352.367126 149.059479 209.346329 150.067856 13532.918945 150.079071 29.877356 150.981232 20.318064 157.085098 73.592812 158.096237 149.620529 164.083786 77.214333 165.020081 23.790907 165.075119 39.245792 165.091187 53991.253906 165.105331 404.008392 165.184937 38.299778 165.474548 22.150854 165.754761 11.010183 166.036148 31.407452 166.067413 26.613419 166.076736 59.396313 166.241898 17.666994 166.417374 16.523813 166.471252 22.554438 166.900314 24.041958 167.271835 11.065244 173.121811 113.332199 186.125458 218.580444 208.137283 173.84433 236.162888 126.65168 413.189575 3140.742676 565.217041 56.135242 565.272522 6768.964844 565.30249 51.829109 567.328735 23.372715 END IONS BEGIN IONS TITLE=CCMSLIB00016266648 PEPMASS=477.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=91541-18-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28) INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266648 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266648 SCANS=2724 43.017902 291.952057 55.01786 369.198639 77.039986 298.571228 79.052185 76.44384 101.022812 429.862152 103.054642 2425.562256 104.025635 748.621643 105.045479 136.665756 105.069817 92.005478 117.034554 157.676712 123.044754 147.480835 123.997818 99.121918 131.04892 3060.533447 131.056229 279.013306 133.063385 108.704109 145.066177 115.608223 151.021072 189.797272 151.993256 597.747925 159.044403 7763.333496 159.056732 175.863464 159.062775 49.146137 177.054962 6222.574707 179.015915 177.432892 187.049667 671.490417 195.012299 82.497261 197.023376 120.23288 205.061508 834.69043 223.006042 1120.47583 225.021927 989.831543 227.018143 114.88356 237.057571 1001.580811 241.017029 2164.57959 265.053864 6289.175293 283.063599 11995.952148 283.08075 72.08493 285.060272 483.323517 END IONS BEGIN IONS TITLE=CCMSLIB00016266649 PEPMASS=499.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=91541-18-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28) INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266649 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266649 SCANS=2725 79.05304 38.044571 123.04113 98.966072 123.079597 128.12709 139.076538 101.483032 END IONS BEGIN IONS TITLE=CCMSLIB00016266650 PEPMASS=313.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lonazolac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22) INCHIAUX=XVUQHFRQHBLHQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266650 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266650 SCANS=2726 51.022999 704.014343 55.017883 1426.314209 66.046722 84.310623 66.088852 54.233639 75.022858 237.19957 77.038452 8529.172852 77.047363 55.357635 89.037743 260.834473 91.053291 252.28952 92.049393 729.256165 94.064934 2627.414062 95.048882 598.127502 101.039322 128.191422 102.033203 104.416885 102.045219 685.758179 103.054161 4911.708496 103.069138 23.412807 103.326561 47.025192 104.049019 5166.104492 104.064354 109.463898 105.044456 281.273193 106.064102 417.780029 110.999428 1928.101685 111.009369 76.863754 112.996201 88.604225 115.054207 677.347046 116.049522 212.706406 117.057045 2683.256592 120.044418 536.400574 120.082222 208.067413 125.014496 681.281372 126.446716 63.787476 128.048996 901.476135 129.010239 150.761581 129.044342 146.357635 130.06485 12231.923828 137.015152 1246.112427 137.025574 156.029984 138.010223 1904.623047 138.994232 1047.084595 148.07431 214.200287 149.015381 631.332458 150.010101 326.196899 154.052902 72.374664 155.060684 1036.257812 156.076828 120.595352 158.05899 230.664185 162.010712 143.854889 164.025909 3764.80835 166.042023 120.905983 182.032059 93.174385 203.075241 81.14032 203.088959 135.149185 204.081482 437.427155 204.091202 249.004074 205.088455 784.167847 217.089752 176.519073 227.050125 358.780029 231.091492 3175.833984 232.099533 8782.995117 238.043488 57.553131 240.057388 954.104065 250.042389 854.65918 254.061874 915.934021 265.049683 124.596062 266.059357 361.557922 267.068542 28163.658203 267.086029 148.753418 267.105835 43.10218 267.259033 48.378746 268.718597 31.085152 269.078827 357.663116 295.06366 209.158066 313.074097 17789.039062 313.098206 167.745255 315.0065 39.876705 END IONS BEGIN IONS TITLE=CCMSLIB00016266651 PEPMASS=566.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-WRB543XRA8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(Cl)ccc(Oc2cccc(N(Cc3cc(OC(F)(F)C(F)F)ccc3)CC(O)C(F)(F)F)c2)c1 INCHI=InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3 INCHIAUX=VHSPKQAESIGBIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266651 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266651 SCANS=2727 83.027916 220.583954 107.050583 126.542061 109.044273 3001.5 123.080864 56.71246 207.042709 12559.336914 207.051346 109.687286 207.072632 37.378937 209.090027 13.871697 245.060425 50.369358 260.083893 3378.491699 260.097992 79.78833 262.095062 49.486015 358.079498 339.21524 359.089783 1631.592896 372.098785 295.229858 374.093842 61.571201 453.117096 30.448217 455.107178 66.226418 491.298828 26.514343 566.134766 1296.144531 567.132263 219.430954 568.131226 386.015717 569.297607 14.686608 END IONS BEGIN IONS TITLE=CCMSLIB00016266652 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AT9283 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c(-c2nc3c(cc(CN4CCOCC4)cc3)[nH]2)[nH]nc1)NC1CC1 INCHI=InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27) INCHIAUX=LOLPPWBBNUVNQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266652 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266652 SCANS=2728 41.038982 74.083481 56.036842 78.498436 70.065392 76.52063 77.038628 49.659412 79.057594 150.087189 100.075203 210.488693 104.049217 64.271706 105.051926 86.254204 105.05722 369.678589 130.051865 60.243507 131.058731 197.667572 143.059692 95.058098 144.069321 96.47802 145.062729 169.82576 155.060303 67.291023 156.055542 672.69043 156.071106 72.476883 157.076218 781.060364 170.071655 110.874672 182.070419 675.59198 183.082489 109.58168 185.082001 303.83136 185.096069 354.491913 195.06395 104.926399 200.091248 256.371979 211.084656 236.049805 212.093414 1864.560669 213.100311 2679.73584 213.114151 102.279854 226.071808 227.289505 238.071854 3193.481201 238.100815 64.310989 240.088455 777.567932 271.157959 63.6133 278.103058 76.738884 295.129242 60.707504 299.161896 11598.682617 299.186157 19.238152 300.037476 10.484724 300.177795 67.538277 325.140778 13909.397461 325.164734 84.393333 325.405334 13.638624 326.130615 108.040253 327.151123 102.087189 327.586304 25.947128 END IONS BEGIN IONS TITLE=CCMSLIB00016266653 PEPMASS=555.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-663749 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1 INCHI=InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33) INCHIAUX=XRPBBDPLUJBGJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266653 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266653 SCANS=2729 77.039413 85.748909 105.032898 783.382812 188.057236 222.677628 217.061874 123.375015 227.041595 143.283981 435.166077 1274.660645 436.514191 25.222582 445.148041 504.871765 475.160553 288.985748 END IONS BEGIN IONS TITLE=CCMSLIB00016266654 PEPMASS=533.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-663749 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1 INCHI=InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33) INCHIAUX=XRPBBDPLUJBGJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266654 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266654 SCANS=2730 77.0382 641.75592 105.032867 6800.583496 105.045242 41.810177 120.045143 146.753311 130.052383 1406.004761 133.073853 60.281746 146.045532 97.676361 148.075867 208.684906 159.053772 527.542603 162.05452 98.132965 171.090576 69.414711 174.089844 275.796906 175.051453 100.413002 188.034042 79.43309 188.057632 2161.209229 189.101624 102.924751 190.047867 62.528431 202.037491 114.300133 203.117737 258.018372 205.061554 300.156311 217.061325 2678.561523 219.077225 1168.774414 245.055832 120.698158 265.095764 209.942291 293.09201 287.357239 295.108673 402.199432 295.120056 88.774261 315.039062 82.52758 324.476532 30.811886 377.160309 399.29068 379.14328 73.622063 405.156494 1229.477417 407.171814 1420.70813 423.160736 168.691437 435.16629 15359.481445 436.205353 84.340317 436.256409 41.018383 436.559082 52.20821 453.181915 441.604279 END IONS BEGIN IONS TITLE=CCMSLIB00016266655 PEPMASS=358.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Setastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OCCN1CCCCCC1)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3 INCHIAUX=VBSPHZOBAOWFCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266655 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266655 SCANS=2731 55.053394 82.486267 77.037964 897.627869 91.056046 118.180977 100.112114 141.765808 101.037849 611.196777 101.042366 95.382774 102.046265 2876.971924 103.053886 14037.282227 103.066704 131.025635 105.043449 57.626259 126.127083 408.432434 129.045273 504.385559 137.014908 13556.958984 137.026993 118.611275 137.033493 90.434631 139.011566 1202.881226 144.138184 2629.119141 144.148773 84.974014 152.063049 68.987999 165.069397 4800.939453 178.077316 1616.393066 179.085419 8150.923828 179.882523 39.718941 180.092896 8989.661133 197.094757 87.293617 199.029266 148.596298 200.036575 186.419571 215.06218 32586.583984 215.080597 173.577362 215.488754 13.791664 215.497971 10.315972 215.956604 15.18434 215.988403 32.457272 216.859024 33.045601 END IONS BEGIN IONS TITLE=CCMSLIB00016266656 PEPMASS=528.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SL-870495 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1 INCHI=InChI=1S/C30H36F3N3O2/c1-23(2)22-38-28-14-5-4-13-27(28)36(29(37)25-11-8-12-26(20-25)30(31,32)33)18-7-6-17-35(3)19-15-24-10-9-16-34-21-24/h4-5,8-14,16,20-21,23H,6-7,15,17-19,22H2,1-3H3 INCHIAUX=LPCUTEJHSDDQRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266656 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266656 SCANS=2732 44.04974 44.935284 55.053982 92.918541 57.069706 18.456909 58.064926 131.317673 68.048935 57.484974 77.038177 26.919416 78.034286 68.189552 79.053612 72.213875 83.072792 15.610693 84.080368 138.718109 86.094498 47.990288 86.096664 169.05304 93.056923 23.61261 94.066032 47.050652 96.081184 16.687279 97.064034 23.717915 98.095917 1175.226929 98.102959 32.181129 106.064774 2019.08374 106.070534 46.601639 106.076904 10.630589 108.081909 27.151588 120.04438 21.055515 122.060097 46.03096 125.019691 16.633099 134.059952 97.149124 137.106796 50.995861 145.025482 194.108139 147.114761 17.490499 149.106247 55.062622 162.090149 51.104946 163.034317 38.582638 163.098038 57.19418 173.020294 4236.73584 173.030579 190.584396 173.036469 10.484278 173.044632 18.858953 174.028854 24.424368 176.106674 83.800056 178.122406 112.604614 189.136459 10.781734 191.153854 2933.673828 191.166641 32.693649 191.178818 23.645628 202.122986 14.020762 218.149261 20.070805 218.155991 86.327026 219.159821 113.434921 263.216766 12.913754 264.062225 15.067286 270.110321 87.890007 282.074066 96.425789 294.071289 17.29357 294.077209 26.692772 336.118317 101.552757 336.124634 37.998806 350.136902 483.009369 350.156097 14.430828 351.143677 25.283733 351.150909 18.367107 362.166077 13.456994 362.172729 58.984489 390.16095 16.296299 390.16629 66.421318 392.182678 2857.894287 392.206055 39.836494 392.211395 10.644361 392.238251 14.253743 393.192322 16.726065 394.182709 28.230453 394.193756 24.066729 394.207611 13.827353 435.212341 11.361274 435.225677 782.08136 435.246521 14.704506 436.224548 123.204758 528.264954 15.870919 528.282532 2152.092041 528.304138 50.897842 528.31073 10.053448 529.276123 29.883547 529.290344 41.885513 529.3172 18.245094 530.299438 30.723978 530.32074 10.440839 END IONS BEGIN IONS TITLE=CCMSLIB00016266657 PEPMASS=417.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pactimibe [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21 INCHI=InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29) INCHIAUX=TXIIZHHIOHVWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266657 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266657 SCANS=2733 24.917862 11.153426 26.476278 59.333488 41.039043 238.81366 55.05592 16.482512 57.069744 6015.195801 57.077541 237.926529 121.101448 83.310921 145.075577 76.575958 147.104965 107.145241 158.096542 135.157043 160.098953 319.94986 160.105484 115.583656 160.112259 185.135696 162.115189 65.477188 173.107712 465.704254 175.122284 1037.558716 175.131287 61.664864 183.092621 103.612251 185.106857 679.271729 191.116943 66.404007 198.116959 111.699593 204.088669 117.251785 213.139389 148.107224 219.112961 948.850586 221.127686 303.721039 229.097748 69.921814 231.112991 886.83429 233.128433 2549.090332 234.321472 15.131478 241.168076 222.468567 243.113968 307.436646 244.120163 1044.933228 246.138412 42.003479 246.177856 39.231831 257.127686 188.083221 257.13623 51.445522 258.137024 418.628174 259.179565 969.781555 273.22818 72.274391 274.236237 509.511963 274.247803 192.731995 284.223114 347.868805 286.165405 277.161926 287.1745 567.26355 287.248108 983.941711 288.232117 169.258545 289.189331 140.626862 297.229095 94.936867 304.178009 2171.994385 305.191986 220.460129 316.225922 233.307938 326.212738 47.069756 328.219574 71.477806 331.238434 429.571533 332.244781 2702.314453 342.23053 546.342224 343.23642 2204.655518 358.299011 308.534607 371.30603 1347.675537 399.299988 7259.537109 399.316895 88.26429 417.294037 82.957771 417.310822 6960.900879 417.335205 41.606453 418.744202 23.066599 END IONS BEGIN IONS TITLE=CCMSLIB00016266658 PEPMASS=303.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aminopropylon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21) INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266658 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266658 SCANS=2735 42.033585 992.702209 44.049507 1637.316528 54.034069 276.403839 55.017891 7989.333008 56.049225 5925.019043 57.056732 681.718384 65.037445 130.087753 67.054871 112.140305 68.049561 121.701851 69.044205 930.631836 70.064697 2285.983643 70.072105 79.245598 72.063461 127.736801 72.080734 78874.65625 72.090698 1309.86084 72.312157 44.01754 72.333107 73.131195 72.517189 27.736797 72.794472 38.0 72.936707 20.491199 73.055588 34.087757 73.102325 31.684248 77.03862 1784.053711 80.049744 314.339264 82.065353 744.351257 83.060341 1720.790039 84.083664 75.719322 85.074974 488.158112 92.04763 231.280991 93.031677 114.596489 93.056435 313.105621 94.064491 768.631592 95.057976 84.491264 96.067162 242.403641 96.080223 189.192978 97.038727 172.964981 97.074257 83.736862 104.048759 1355.457153 106.064705 653.850525 109.039047 1872.0177 109.075188 463.228638 110.060989 188.807205 111.055573 721.995178 118.064789 1321.029785 120.080666 719.96582 128.049698 71.385902 130.066757 263.456177 132.044083 254.578766 137.070908 2763.544922 139.050125 86.631569 139.086472 1504.156616 139.098648 86.578957 145.039398 114.245598 145.075745 144.596436 147.054398 41.473595 147.091309 502.824158 155.080704 123.561417 156.0802 71.070282 158.059998 658.192871 159.092041 383.825012 173.071381 272.543762 175.085876 230.193176 186.103348 97.491196 187.087006 535.947205 199.087112 249.524292 200.081741 192.245468 201.102081 525.911316 202.096725 1352.052612 204.113205 1593.679077 214.097824 1005.560608 216.113724 150.526154 230.128189 2282.206787 240.113174 5089.145508 258.123016 2784.488037 258.142975 137.701721 303.183929 129.070084 1264.229004 10.596493 END IONS BEGIN IONS TITLE=CCMSLIB00016266659 PEPMASS=325.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aminopropylon [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21) INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266659 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266659 SCANS=2736 70.064499 108.116997 72.08033 792.160889 236.078796 752.25293 254.09285 71.268562 265.083435 79.743896 325.163666 213.240082 END IONS BEGIN IONS TITLE=CCMSLIB00016266660 PEPMASS=340.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Moguisteine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3 INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266660 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266660 SCANS=2737 21.01363 20.876806 41.03841 58.473103 42.58033 24.403715 43.017853 210.480621 44.012032 15.157809 44.048977 135.734604 44.979343 271.082306 45.030106 23.110155 45.033806 11.898969 46.039001 30.064751 46.993851 11.376813 55.017471 63.979034 56.012726 37.228992 56.049099 692.035645 56.058006 30.228752 58.99427 160.402115 58.998257 54.456627 61.008369 12.619254 61.011494 47.383785 65.038223 82.054924 67.041473 193.033234 67.05455 63.647957 68.013809 32.177849 68.996773 210.180145 70.029846 101.357872 71.989265 121.551117 71.994484 33.542789 73.010277 217.95787 74.005547 6154.588867 74.017342 84.089615 75.004456 73.674797 76.001266 240.279907 76.020805 91.371391 77.005302 1284.991577 77.01178 44.488621 77.038246 441.375763 79.000076 83.757484 79.053841 84.647934 81.069092 43.362259 82.028564 19.103699 84.044701 59.749916 85.009056 16.133583 86.006073 45.981373 86.023705 84.020737 87.006378 82.450073 91.053894 388.51416 93.033897 47.880436 93.073502 24.780643 94.04187 178.349228 95.086418 40.763866 99.038101 26.540482 99.98436 77.310402 100.021049 4344.794922 100.028809 50.872116 101.028481 168.366913 101.058777 16.035328 101.967308 11.836755 101.98513 21.990952 102.000153 101.872879 102.015129 84.773911 102.03672 11793.766602 102.046951 134.619934 102.051262 21.876074 102.057793 28.627522 102.099113 10.680578 102.935234 12.337047 104.015244 79.590385 104.03244 351.190918 106.040833 31.253862 107.049469 336.011932 108.059135 37.337593 109.064209 429.453064 109.099197 24.774933 112.038818 376.922455 115.038826 165.186722 119.08754 24.988602 121.009964 62.526066 121.064224 965.601929 122.079933 16.064571 123.080376 21.303879 128.016113 4271.078613 128.026138 95.199745 128.999802 31.157806 130.011871 103.917694 130.049286 257.292786 137.005173 177.517654 137.095001 36.236233 138.010239 39.477917 138.01355 490.977142 140.006088 38.562775 142.0327 36.965637 144.010666 81.659302 144.064667 24.190308 148.050934 120.842262 149.005585 20.090872 149.058304 273.523102 150.014023 54.197044 153.036896 230.784561 155.03273 16.792856 158.080673 274.927643 166.002441 43.812801 166.007736 99.260605 170.026596 1207.250244 170.038223 23.219318 171.495926 12.106632 181.031555 231.53656 181.084137 18.680943 188.040741 79.673248 190.052612 418.41626 216.068817 237.198868 1012.464111 13.99001 END IONS BEGIN IONS TITLE=CCMSLIB00016266662 PEPMASS=530.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO 1016 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33) INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266662 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266662 SCANS=2739 91.054634 20.254309 111.079979 62.386234 123.079994 115.040977 170.042786 39.079433 530.074158 57.184761 531.082947 60.038113 END IONS BEGIN IONS TITLE=CCMSLIB00016266663 PEPMASS=508.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO 1016 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33) INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266663 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266663 SCANS=2740 41.038185 27.650602 56.04818 94.523735 65.038216 103.462051 67.054001 4899.973145 67.062813 53.25185 77.037178 370.013824 84.044014 4627.121094 84.052765 76.21624 95.048592 898.406494 102.054451 2207.71875 105.033318 2427.538574 130.049515 3102.422607 130.066406 17.752645 131.03421 31.859421 148.060165 2565.572021 149.423126 10.90234 188.950806 1037.519653 190.947891 110.790756 196.0961 210.933365 224.089752 144.011124 236.988205 44.730694 242.102463 2360.716064 266.99765 1216.959595 268.993408 366.805237 277.141479 31.036678 333.046478 356.765442 335.034485 39.518936 335.055298 30.871668 361.039551 96.591072 363.038971 54.390202 END IONS BEGIN IONS TITLE=CCMSLIB00016266664 PEPMASS=276.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Omigapil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCN(C)CC1=Cc2ccccc2Oc2ccccc12 INCHI=InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3 INCHIAUX=QLMMOGWZCFQAPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266664 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266664 SCANS=2741 77.038101 647.674316 115.053978 128.568558 127.054466 34.022507 128.526184 16.432108 139.053284 150.575348 151.052551 390.782715 152.062973 467.432037 165.070541 194.899261 176.061783 609.139832 177.069168 1479.494507 178.077713 22029.410156 178.09082 314.960785 179.962143 29.752825 180.171219 59.575634 181.064713 1415.202637 189.071579 101.13707 192.054245 64.15612 205.065369 2841.332764 207.080643 46865.523438 207.099594 254.060135 207.803436 19.728724 207.981598 21.523285 208.1651 20.162777 209.631546 24.63084 END IONS BEGIN IONS TITLE=CCMSLIB00016266665 PEPMASS=325.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NS1652 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23) INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266665 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266665 SCANS=2742 65.038307 1386.63623 77.038849 102.194878 90.033585 788.901184 92.04924 9731.25 92.064392 23.862074 120.044022 22854.529297 120.059174 140.517761 123.07914 115.312958 140.028214 99.46656 146.023773 1608.645386 END IONS BEGIN IONS TITLE=CCMSLIB00016266666 PEPMASS=421.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TIFLAMIZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F INCHI=InChI=1S/C17H10F6N2O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)25-16(24-13)28(26,27)17(22,23)15(20)21/h1-8,15H,(H,24,25) INCHIAUX=XUOAKFNMJMYKBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266666 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266666 SCANS=2743 95.029068 145.360733 121.032722 315.087585 123.024452 389.946594 134.034927 60.430309 135.049088 71.295593 154.995972 71.326973 201.052612 124.401543 214.058914 26548.798828 214.075989 154.728256 229.069809 453.108704 255.073654 634.550659 256.068542 43.783096 256.08075 37783.339844 256.099396 121.144775 256.213318 17.819866 256.556122 31.076855 258.341064 43.774914 272.075073 464.264465 302.034515 19.157578 303.026917 230.118484 303.040588 2949.892822 303.053772 161.90097 357.0849 131.616089 421.043427 7119.359375 422.417938 28.630024 END IONS BEGIN IONS TITLE=CCMSLIB00016266667 PEPMASS=355.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valganciclovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22) INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266667 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266667 SCANS=2744 55.054161 2224.136475 57.033245 354.25293 57.057117 284.997772 72.080856 8252.121094 72.089211 173.62587 82.037735 80.076523 84.080856 761.963257 110.034386 3747.226807 135.029663 10466.859375 135.034241 34.362396 152.056427 25224.789062 153.041153 929.684937 186.111023 53.163956 END IONS BEGIN IONS TITLE=CCMSLIB00016266669 PEPMASS=437.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Losartan carboxylic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266669 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266669 SCANS=2746 77.037712 223.729156 80.050026 226.831741 91.053886 98.159904 104.051743 82.792374 140.049301 456.287567 141.07019 82.807869 152.061874 372.297852 153.069382 2021.598511 163.052582 119.303078 166.067719 240.458298 178.077194 2028.109863 180.080536 4958.286621 185.046402 176.13179 187.045517 102.887825 190.065399 3849.273438 203.059402 237.041824 205.076553 563.960999 206.083923 1533.227661 207.091904 10434.081055 235.099426 1767.713867 END IONS BEGIN IONS TITLE=CCMSLIB00016266670 PEPMASS=423.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bonactin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1 INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24) INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266670 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266670 SCANS=2747 207.101181 363.820709 221.115601 101.699104 225.107437 656.075012 239.125137 8373.633789 423.235291 7826.571289 END IONS BEGIN IONS TITLE=CCMSLIB00016266671 PEPMASS=345.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=medroxyprogesterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3 INCHIAUX=FRQMUZJSZHZSGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266671 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266671 SCANS=2748 43.017765 1680.379761 55.01833 609.343933 55.054199 1161.472778 59.048584 222.081009 65.038162 93.100105 67.053871 1714.520386 69.032417 213.879715 69.069542 671.207764 77.038239 585.962341 79.054161 1713.795654 81.033791 106.450485 81.069275 1030.519653 81.07621 97.051132 83.049164 1256.9104 87.043259 134.526108 91.05471 1181.578369 93.069389 1567.919434 95.049492 588.708313 95.085281 3189.149902 97.064514 14861.464844 97.802925 11.525027 105.06958 2002.061646 105.686569 16.300323 107.049423 346.012939 107.085075 1184.614746 108.05484 418.364807 109.101669 475.479279 111.079819 371.400421 115.054329 188.302475 117.069679 397.535889 119.085251 1514.247314 121.064087 382.92868 121.100853 498.405823 123.080437 24677.732422 123.091377 180.175934 131.086014 445.846161 133.100479 804.096985 135.080963 534.960693 135.117004 385.855225 137.096451 1788.234619 142.075333 155.497299 144.095779 128.748657 145.100067 875.581543 147.082397 81.625137 147.117416 558.988892 149.097443 148.227936 155.088394 79.299248 156.094528 122.250267 157.099823 314.882935 159.081406 85.749733 159.11705 678.276917 161.134216 294.45694 162.098709 92.74865 163.110901 519.706116 163.149261 158.779602 165.128296 89.800865 171.117462 621.859802 173.133652 709.937317 175.111084 350.096863 175.151596 270.205597 177.126923 335.620819 183.11525 204.455872 185.132446 426.486725 187.11171 197.779602 187.148529 170.579391 189.128342 413.927429 191.142654 364.78067 197.133957 244.479279 199.148499 489.646393 203.146515 185.749725 206.162216 68.424919 209.132629 91.174652 211.147659 200.081009 213.125916 109.451561 214.136017 256.123505 215.179977 78.600647 225.162964 257.413452 227.142395 150.021255 229.158859 164.871094 239.142609 303.815369 241.201172 142.830734 251.17984 215.379227 253.156067 82.124596 255.173035 112.173569 257.154694 540.129822 258.168671 62.198059 266.203583 147.199142 267.208069 656.280396 269.189911 114.75296 275.164154 380.3927 284.212799 137.898819 327.232239 445.987061 345.230713 139.204529 345.250702 337.221771 END IONS BEGIN IONS TITLE=CCMSLIB00016266672 PEPMASS=328.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Pyrido[2,1-c][1,4]oxazine, benzamide deriv. [CCS=194.629]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC=CC#CC(C)(C)C)Cc1c2cc(F)cc(F)c2ccc1 INCHI=InChI=1S/C21H23F2N/c1-21(2,3)11-6-5-7-12-24(4)15-16-9-8-10-18-19(16)13-17(22)14-20(18)23/h5,7-10,13-14H,12,15H2,1-4H3 INCHIAUX=PTLOIFXSUBVRLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266672 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266672 SCANS=2749 31.960924 24.618763 38.014118 57.70063 39.022228 102.033821 41.037762 209.036575 43.053226 93.938095 44.049149 143.566498 51.022072 530.759094 53.037716 166.075394 55.053688 655.263245 65.038582 190.878403 65.047371 19.354321 67.053108 185.238953 77.032036 81.124626 77.038132 11760.297852 77.049141 49.556908 78.047699 18.897238 78.052406 31.064062 79.05368 3451.181152 79.060196 86.493881 81.063736 34.450443 81.068451 317.727722 91.028999 36.900639 91.045341 25.681772 91.05378 7732.548828 91.064369 92.382736 91.786705 13.685081 91.872467 18.932816 93.069489 4616.219727 93.077545 113.000496 95.038963 32.632412 95.048294 239.380386 102.045845 21.467733 103.054337 972.49884 105.043999 255.823166 105.069641 2451.121338 105.085579 41.05114 115.052963 35.861809 119.085518 567.916931 121.100838 194.980011 135.10231 18.365479 136.112396 17.672436 150.13002 24.302042 151.02829 37.438541 151.035355 2015.878784 157.039795 70.601982 157.045914 262.752258 175.039459 14.729266 177.003616 22.581911 177.037811 80.114967 177.050949 14049.75293 177.062469 65.647087 177.067932 70.939262 177.828094 17.161953 178.013901 11.834658 178.165649 12.337423 201.050385 83.473282 206.078537 150.723022 273.123688 30.227249 END IONS BEGIN IONS TITLE=CCMSLIB00016266673 PEPMASS=392.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Biriperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCN2Cc3c(CC2C1)c1ccccc1[nH]3)c1ccc(F)cc1 INCHI=InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2 INCHIAUX=YCNCIZWAGQTWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266673 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266673 SCANS=2750 56.049023 109.443085 83.059692 379.659698 84.067451 1502.325928 84.074036 53.801373 95.028915 339.414612 111.0914 335.274445 123.023628 9687.300781 123.03241 282.427673 123.041023 67.08567 144.080917 1569.918335 144.097076 30.289015 165.070755 10307.183594 165.089767 88.277779 165.973267 23.604557 192.083969 48.378132 227.137375 96.523315 231.128952 172.351868 247.12088 58.248085 249.139404 2140.622803 249.153473 76.826378 250.69931 24.708467 261.140076 163.234467 392.218018 45.907097 END IONS BEGIN IONS TITLE=CCMSLIB00016266674 PEPMASS=532.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Presatovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3 INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266674 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266674 SCANS=2751 44.591145 10.556459 84.080879 80.913605 109.061661 57.982639 136.083694 60.438828 239.130493 77.911865 270.172302 172.821579 284.187744 231.808838 301.214355 259.642761 532.188293 844.14856 534.186584 180.685944 534.205078 63.080456 END IONS BEGIN IONS TITLE=CCMSLIB00016266675 PEPMASS=316.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DOPAMANTINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23) INCHIAUX=ZWKFENYDXISLGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266675 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266675 SCANS=2752 51.024837 24.874451 53.036995 43.097916 55.053745 64.923096 65.03933 165.481201 67.053947 376.560852 77.03846 120.217415 79.054108 803.845947 81.069275 310.960693 91.053764 1783.159302 93.069328 841.538208 95.047783 33.247585 99.045647 16.060625 107.085777 551.797791 119.049187 711.080872 135.020691 13.410686 135.116592 5699.503418 135.132294 60.718472 137.05983 818.321411 160.996399 15.917241 180.138885 107.818832 316.192047 182.750809 317.12619 16.060625 317.201263 52.42004 END IONS BEGIN IONS TITLE=CCMSLIB00016266677 PEPMASS=401.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bonactin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1 INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24) INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266677 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266677 SCANS=2754 39.022449 45.508549 41.037563 196.986618 43.017124 838.36731 43.023312 21.476873 43.053078 139.729431 43.252491 55.092697 45.03241 98.933716 53.037872 38.904152 55.017208 364.681152 55.053684 2061.912842 57.033092 508.750916 57.068954 228.423462 57.473057 20.198429 59.04821 54.850822 67.053658 1208.672852 69.033127 1411.200806 69.040657 90.965279 69.069313 1775.008789 71.048538 982.794617 75.043541 43.776146 77.038391 239.168167 79.053932 1848.847168 79.060638 51.258869 81.032944 49.746872 81.069565 4133.580078 81.081726 43.026325 81.151192 20.326599 83.048752 1348.253052 83.085182 1006.117981 85.064194 353.73645 87.043671 120.399818 91.054466 487.26123 92.874481 32.341057 93.069496 3331.053223 93.078293 80.823181 95.048492 18.063126 95.085243 156.83902 97.064621 1638.457275 97.100731 2400.593018 99.044037 84.528572 99.081917 36.389908 105.069145 175.477707 107.048912 41.075642 107.08535 2762.805176 107.09185 67.58168 109.063889 189.971085 109.099869 75.949364 111.08004 1870.600098 115.075867 44.323135 119.084618 72.838928 121.064583 34.137009 121.101051 536.361938 123.078064 111.967995 125.059372 1939.22876 125.096062 5376.727539 125.10807 72.87941 125.84816 13.849386 125.877304 12.933692 126.02494 27.882849 129.054291 34.64769 131.085037 73.810219 135.115936 348.014557 135.123367 95.838303 137.060837 34.258667 137.095535 172.195175 139.111847 269.376862 143.069473 792.585632 143.107498 98.386673 149.096756 50.699398 153.127975 173.041763 163.113113 350.022308 167.106384 652.720642 181.122482 2109.216309 185.115509 191.830475 199.132446 361.572968 217.143448 108.859703 END IONS BEGIN IONS TITLE=CCMSLIB00016266678 PEPMASS=520.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KF-41399 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(C)C)Oc1c(-c2c3C(=O)N(C)C(=O)c3c3c4ccccc4n(C)c3c2)c(Br)ccc1 INCHI=InChI=1S/C27H26BrN3O3/c1-15(14-29(2)3)34-21-12-8-10-18(28)22(21)17-13-20-23(16-9-6-7-11-19(16)30(20)4)25-24(17)26(32)31(5)27(25)33/h6-13,15H,14H2,1-5H3 INCHIAUX=OWYMBHYMRQFNJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266678 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266678 SCANS=2755 42.03363 100.559822 44.048904 177.586334 56.049736 315.269897 58.064392 165.069092 70.064133 87.931175 71.072441 2386.864502 84.08036 320.700989 86.096161 13209.71582 86.110703 25.379625 87.072968 24.8022 87.093025 68.457062 418.04538 253.67421 420.04245 115.704994 475.056641 113.474876 477.06662 82.715546 520.123718 305.854034 END IONS BEGIN IONS TITLE=CCMSLIB00016266679 PEPMASS=501.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162966 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35) INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266679 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266679 SCANS=2756 21.780922 11.0 34.750648 11.0 48.970276 11.0 55.053822 94.0 57.032619 197.0 65.018242 78.0 65.042305 142.0 67.05378 699.0 68.571022 11.0 69.069633 209.0 71.049217 245.0 77.038277 427.0 79.054428 645.169739 79.061478 95.0 79.737442 14.0 85.027 114.0 85.064659 95.0 90.152061 11.0 91.053284 429.0 91.064026 90.0 95.049576 446.519531 100.294495 11.0 105.068733 181.0 107.014389 39.0 107.048889 11218.661133 107.058258 110.0 107.084259 92.0 107.797318 11.0 108.002884 13.0 108.327942 60.0 109.027077 46.0 109.036919 53.0 109.06604 394.0 109.115654 29.0 113.058846 409.0 117.063057 124.0 119.049477 620.496094 119.058723 231.0 123.047882 136.0 129.042709 127.0 131.958237 11.0 133.064438 108.0 135.07605 69.0 135.081787 149.0 147.080353 202.0 147.113937 96.0 154.605911 11.0 164.021271 79.0 175.109146 531.0 188.967072 78.0 190.043793 77.0 208.523376 11.0 210.091217 75.0 222.09108 91.0 231.236832 11.0 254.733002 11.0 266.063843 100.0 267.06134 235.0 273.786743 11.0 275.111115 86.0 276.060181 114.0 279.066681 90.0 281.084564 1844.086182 293.083771 55.0 365.601288 11.0 368.839752 14.0 370.098633 120.0 373.062592 11.0 385.10556 190.0 387.101196 44.0 387.124268 392.0 388.613739 26.0 389.595825 33.0 444.58905 104.0 455.186615 137.5 468.286835 11.0 502.384064 95.0 516.007324 11.0 559.901367 11.0 611.103333 11.0 665.646851 11.0 666.960449 11.0 711.369019 11.0 720.041443 11.0 721.036377 11.0 741.387756 11.0 743.61322 11.0 789.246094 11.0 890.277588 11.0 934.662354 11.0 988.622192 11.0 1033.162964 11.0 1060.911011 11.0 1189.254517 11.0 1233.663818 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266680 PEPMASS=408.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL148724 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H23F2N3O4/c1-29-18-15-12(17(26)13(19(27)28)7-25(15)11-2-3-11)6-14(22)16(18)24-5-4-20(8-21,9-23)10-24/h6-7,11H,2-5,8-10,23H2,1H3,(H,27,28) INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266680 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266680 SCANS=2757 39.01445 52.483494 41.031277 139.08403 65.035583 78.680916 67.051247 474.549133 79.051323 35.41803 81.054749 67.173492 100.054199 66.650276 114.071861 114.575172 163.044479 47.677795 164.05011 27.310528 192.045502 106.624336 207.056274 31.491325 219.057922 32.858292 219.067825 130.841827 231.093781 100.265244 232.076553 17.622267 234.082855 26.131752 235.042343 68.230263 235.088425 69.855469 256.063232 13.183628 257.072937 24.117985 259.086334 73.980698 259.095612 57.838814 261.097656 82.786873 261.104279 168.190369 269.110107 37.716278 273.103394 60.203712 276.108307 132.015778 279.09317 93.527672 283.124817 86.880653 285.068756 38.355053 287.080353 95.872101 288.111908 60.700348 291.095245 42.67194 298.111572 330.517151 299.082672 1171.192017 299.119171 398.442566 299.1315 50.436768 300.095856 28.035608 304.062958 48.348892 304.103424 77.822121 308.120605 124.028206 311.121155 36.007935 315.132629 85.188461 317.105652 47.067471 318.116882 105.516655 318.126221 43.990414 319.086884 15.175628 321.141602 20.370235 325.098694 13.781488 330.117462 39.167831 332.097504 178.508041 332.126556 40.850014 333.105316 26.842138 341.126404 25.82859 347.143188 695.92218 347.154572 241.833847 347.162903 128.410538 349.164307 112.690575 349.181519 18.391199 364.186829 64.165329 370.161804 20.913845 390.162903 3648.623779 391.141632 28.986153 391.170105 55.219101 391.192688 34.122845 392.149109 49.61031 408.17218 276.80249 END IONS BEGIN IONS TITLE=CCMSLIB00016266681 PEPMASS=293.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Leucinocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C INCHI=InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3 INCHIAUX=MLHBDHJHNDJBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266681 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266681 SCANS=2758 41.031155 427.651733 43.04731 161.004715 44.042385 289.633087 46.059811 200.220795 53.033848 111.724876 55.049599 7148.347168 55.059719 85.171806 55.144173 22.479858 56.044987 819.599182 57.065277 399.632996 58.061043 1476.022339 59.52766 27.65909 65.03508 4125.812988 70.061989 473.874908 72.078087 756.505127 74.09375 1221.962402 77.036514 818.250854 83.083961 1069.576782 84.079575 582.970886 86.094765 10861.605469 86.108627 92.839249 92.048134 16541.496094 92.053925 223.157379 92.060059 248.023819 92.324158 30.295519 93.149864 15.236238 93.943741 11.49225 94.063606 2615.295654 94.077599 39.505253 98.096451 272.901367 100.110855 841.49292 110.058952 101.376152 111.05722 105.759583 120.043716 38804.433594 120.057632 377.986145 120.931419 18.163832 120.983246 28.668375 138.054932 3601.107666 156.174759 6816.155762 174.186768 325.409058 220.13266 829.942017 END IONS BEGIN IONS TITLE=CCMSLIB00016266682 PEPMASS=302.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYPROLIDOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(c1ccccc1)(c1ccccc1)C1CC1c1ccncc1 INCHI=InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2 INCHIAUX=KPUSUIKQQCFQCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266682 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266682 SCANS=2759 50.009457 104.175026 51.01775 443.862122 53.033073 100.496346 54.029335 62.555794 65.035919 94.975784 66.043869 113.689781 67.038139 190.100281 77.036331 5000.153809 77.661423 20.110769 78.031471 2590.283447 78.044235 70.017822 79.028984 71.160912 79.051964 3064.121826 79.059067 78.638405 80.047676 475.610962 92.048157 111.31131 93.055931 2687.260498 95.048798 60.130077 96.044106 34.202351 104.048721 218.96933 105.032532 1450.960205 105.04332 193.704956 105.052238 67.488823 105.056396 158.027481 105.078186 18.198694 105.195274 13.31635 105.960983 108.129585 106.045273 198.980286 106.053864 84.284737 106.064316 111539.453125 106.07653 1594.433716 106.139877 20.786043 106.173485 10.240789 106.29113 14.623871 106.356819 12.361259 106.363266 247.238251 106.36972 245.441833 106.560081 19.750393 106.568871 32.706482 106.682884 26.320101 106.84565 14.709922 106.890923 25.763096 106.921875 44.080284 106.929184 61.327671 106.935226 33.488136 107.021454 21.299227 107.029335 24.764044 107.058571 27.037144 107.084953 29.714096 107.271332 15.847121 107.376488 12.425733 118.063332 81.383209 120.082161 161.387939 183.082901 68.697517 211.100449 26.028982 302.152771 37.709137 END IONS BEGIN IONS TITLE=CCMSLIB00016266683 PEPMASS=368.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS016514387 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)NC1=O INCHI=InChI=1S/C19H17N3O5/c1-19(2)18(24)21-15-11-13(6-9-16(15)27-19)20-17(23)10-5-12-3-7-14(8-4-12)22(25)26/h3-11H,1-2H3,(H,20,23)(H,21,24) INCHIAUX=YCTRANPDFBERMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266683 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266683 SCANS=2760 69.030594 136.204605 80.046684 47.079391 89.038109 89.710396 90.044388 387.883606 92.023247 197.508926 102.045631 439.574982 103.052002 62.831867 108.043777 244.743301 118.040817 363.396973 130.040787 997.30896 130.051178 39.179008 146.036697 82.403847 148.040375 52.934391 150.052689 32.507462 159.030441 112.349663 165.101593 65.414528 175.086029 53.902336 176.034454 487.061249 177.365204 14.44891 191.082138 92.345207 193.09668 277.195435 219.075043 31.676014 304.119385 25.232698 322.135315 41.143673 327.112915 47.629398 340.128113 91.91748 369.130493 30.992119 END IONS BEGIN IONS TITLE=CCMSLIB00016266684 PEPMASS=320.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AR-9281 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23) INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266684 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266684 SCANS=2761 42.027985 157.30423 43.01075 117.361107 55.049759 808.286804 56.045036 1023.720764 67.051346 650.637634 69.067291 111.926376 72.042183 603.423828 79.051651 1185.891724 81.0681 506.416138 82.063324 153.528717 84.078926 9133.191406 84.086365 135.92868 91.05278 495.297668 93.068413 1477.892212 107.08432 1352.306519 107.092506 96.66478 126.09111 4307.183105 126.102013 51.395107 135.116592 10427.56543 135.1306 119.82959 143.117874 2485.359863 END IONS BEGIN IONS TITLE=CCMSLIB00016266685 PEPMASS=297.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=renytoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(C=C2c3ccccc3-c3ccccc23)cc1 INCHI=InChI=1S/C21H16N2/c22-21(23)15-11-9-14(10-12-15)13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H3,22,23) INCHIAUX=WOVTUUKKGNHVFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266685 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266685 SCANS=2762 42.014484 60.093571 43.022194 975.729797 77.03653 79.833961 128.803894 29.517746 151.05423 517.437439 175.053848 53.745148 176.061264 937.640198 177.069641 1770.0802 201.054016 33.786911 205.073822 49.111614 205.08136 66.656311 227.087112 51.741859 229.101669 34.932808 239.085526 378.562103 240.079544 28.519835 240.096939 64.720795 252.077774 27.354832 252.093384 1918.113159 253.094162 35.623264 255.112946 65.843002 255.118591 652.585632 263.08548 63.258312 264.081146 384.270721 265.090668 409.636902 277.091614 106.157936 278.096893 774.66925 279.115356 78.331268 280.112061 26584.939453 280.133514 104.76548 280.349823 39.491257 281.156982 21.56913 281.27243 12.690228 281.322357 17.703442 281.481445 26.131708 282.213715 10.54331 297.138763 9572.731445 297.156647 39.901581 297.516724 20.798092 298.119232 138.603088 298.12616 265.762299 298.160309 61.392441 END IONS BEGIN IONS TITLE=CCMSLIB00016266687 PEPMASS=331.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP-9521 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)[nH]c(C(=O)N1CCC(CC(C)(C)O)CC1)c2 INCHI=InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3 INCHIAUX=OXSCPDKUZWPWFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266687 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266687 SCANS=2764 26.419355 37.973442 39.014854 93.944946 41.03133 257.660187 42.026829 97.313553 43.047245 104.15416 44.04343 71.91217 53.033924 145.552643 55.049564 784.035217 55.05888 48.202888 56.009163 37.280251 56.044952 1410.856812 57.065876 198.555359 59.045773 491.677338 65.035553 258.652039 67.051086 1662.661621 69.051491 89.831085 69.067001 950.383972 69.073212 64.417686 70.062675 195.412827 74.020599 188.306656 77.036667 109.956223 79.052124 675.288879 81.056999 74.179031 81.068085 3022.88916 81.079399 41.319927 82.025154 65.80661 82.063469 507.497833 83.084206 109.301132 84.079041 1947.972046 88.037781 128.113892 91.05127 154.323105 91.057938 74.935257 93.068092 243.596909 95.070526 39.274605 95.084305 1132.925049 96.04303 92.719574 96.079544 297.775757 97.101418 64.066353 98.095314 420.805328 100.038445 95.817078 103.03923 22.778463 105.068817 83.446114 107.084053 24.277622 108.092163 89.703362 109.088203 64.079323 109.10067 274.119385 110.060333 95.867744 110.095261 455.195129 110.105675 24.206293 114.053421 80.964355 116.048653 144.152313 119.048759 2559.155273 119.065208 22.72814 121.101067 179.830841 122.096428 499.393097 123.080765 235.464157 123.115929 450.176422 124.075798 187.172104 126.091927 81.172829 128.069977 188.281754 130.027283 29.006609 138.091949 661.708191 138.098877 76.225616 138.123154 33.146191 138.128433 131.013351 140.143494 3662.324951 140.154144 61.358501 140.16037 28.663826 146.06012 3082.385986 146.076035 86.753403 148.113083 32.396591 149.095047 126.18454 158.154526 850.406311 160.075531 155.077072 166.12294 1095.320557 166.130722 15.323685 166.141418 16.006908 174.055008 4672.531738 174.064926 68.19915 184.133209 354.253601 313.18988 18.966257 313.194824 60.571762 END IONS BEGIN IONS TITLE=CCMSLIB00016266688 PEPMASS=331.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=warfarin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266688 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266688 SCANS=2765 55.048561 106.0 72.077278 54.0 93.068817 124.0 97.062576 89.0 105.087463 109.0 130.723373 11.0 132.005081 11.0 150.836746 11.0 152.771851 11.0 353.031921 11.0 634.008301 11.0 647.940857 11.0 771.711914 11.0 853.854797 11.0 956.884033 11.0 1282.658569 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266689 PEPMASS=309.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=warfarin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266689 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266689 SCANS=2766 43.011009 833.524292 51.017799 89.432121 55.014851 66.573143 58.9562 78.215149 65.03537 205.734039 68.994102 151.364212 74.9282 67.368446 77.036194 635.29895 79.052124 10.180542 81.068634 27.644892 91.052567 269.021667 93.031944 384.956573 95.047813 106.075302 97.065399 31.332731 101.036957 13.062075 102.04702 26.277847 103.052513 521.612488 105.032913 24.835672 105.068138 20.953527 107.049767 29.199528 109.064323 18.256596 111.041214 15.683309 119.045731 19.302355 121.027931 2746.56958 121.039413 152.889572 121.09893 14.203747 123.079056 14.270101 127.053833 29.687626 128.060806 50.590134 129.044388 62.223305 129.069641 225.454559 131.047623 197.016159 136.972549 46.755405 137.920074 19.396952 139.038864 23.187973 143.0867 43.119358 147.080017 328.225708 147.090744 10.147347 148.117722 24.406425 152.0634 34.9174 152.945038 24.339422 155.085999 384.48465 157.02771 45.382824 163.039352 2448.799561 163.050079 59.098331 164.037537 24.63579 165.069931 16.302792 167.085068 114.098068 171.079559 47.356346 173.02327 685.129761 178.077362 53.30294 183.080887 392.667664 189.053833 109.602615 189.060028 20.720676 191.035477 150.106018 195.080307 43.800407 205.062027 17.091425 223.076675 250.400528 233.059402 139.033127 251.070419 3064.404541 251.086914 117.878487 251.126343 13.994804 252.077774 11.097751 309.164978 20.41482 END IONS BEGIN IONS TITLE=CCMSLIB00016266690 PEPMASS=382.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL369621 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ccccn1)C2 INCHI=InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28) INCHIAUX=NPQHDOLBQQVPMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266690 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266690 SCANS=2767 51.024265 99.664894 77.039139 143.535202 78.034248 3532.37085 80.050186 236.074448 92.051392 511.047882 95.060898 680.609375 96.044487 140.47612 103.053566 72.961227 104.049706 87.256554 117.058006 153.455383 120.043991 124.923981 129.046036 38.915627 130.065292 862.842773 131.059174 195.958633 133.063049 71.470245 145.053635 120.034729 158.05983 817.341248 167.059891 204.872528 167.073868 106.542091 184.065201 135.957733 207.093216 259.241364 223.084015 199.611313 234.105896 80.911911 235.085983 296.075256 236.108643 69.211052 242.097733 66.815796 245.080826 50.528522 245.090775 84.003899 260.105682 1134.279541 262.09726 21284.005859 262.11026 25.760925 262.116272 88.854752 262.735748 18.383705 263.112762 136.423019 263.96759 15.716567 276.08963 75.072784 276.101105 821.080505 278.111786 259.723175 278.11673 327.856506 278.126251 133.623917 288.101654 6792.45459 289.124878 93.977715 365.128906 89.420921 382.155609 958.736328 END IONS BEGIN IONS TITLE=CCMSLIB00016266691 PEPMASS=300.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acetamidoeugenol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1 INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3 INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266691 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266691 SCANS=2768 72.081764 183.286987 94.063492 210.447189 137.079742 60.028915 159.041168 94.758995 171.040237 255.680588 186.065353 425.08606 229.104568 38.539989 259.122223 23.649828 269.140289 65.908745 285.132385 27.023455 300.156067 92.736298 300.166931 18.61043 END IONS BEGIN IONS TITLE=CCMSLIB00016266692 PEPMASS=362.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BUQUINOLATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O INCHI=InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22) INCHIAUX=LVVXOXRUTDAKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266692 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266692 SCANS=2769 20.243128 11.0 21.183558 11.0 21.64863 20.0 23.41333 11.0 34.138641 20.0 34.809902 11.0 39.707592 11.0 40.028873 11.0 49.625607 11.0 53.775856 11.0 56.745651 11.0 61.818363 11.0 65.619026 11.0 70.300003 11.0 77.154114 11.0 78.033989 11.0 87.570953 11.0 91.891022 11.0 97.471489 11.0 141.424683 11.0 141.92569 20.0 148.035828 199.515457 148.041412 258.484528 160.114365 11.0 161.047806 103.0 176.034775 165.0 181.661606 20.0 204.030228 1447.0 204.038879 94.0 204.045609 130.0 204.725952 30.0 204.883301 20.0 205.423203 30.0 216.555267 16.0 230.215668 11.0 237.652679 11.0 260.092438 939.661804 261.104279 92.0 262.08725 105.0 289.216675 11.0 292.132721 52.0 298.141571 11.0 303.600983 11.0 316.124695 46.0 316.154633 2373.580322 316.165863 245.0 316.208252 11.0 334.165771 80.0 352.955536 11.0 376.004944 11.0 382.010101 11.0 425.559814 11.0 483.471039 11.0 531.592407 11.0 532.084961 11.0 562.1922 11.0 658.69342 20.0 676.793884 11.0 687.574219 11.0 721.742126 11.0 740.13623 11.0 748.654968 11.0 783.86792 11.0 800.310974 11.0 803.709106 11.0 815.542664 11.0 824.213013 11.0 852.809204 11.0 868.585693 11.0 882.39679 11.0 900.327454 11.0 907.183044 11.0 926.585999 11.0 949.0177 20.0 953.862122 11.0 963.276062 11.0 994.071716 11.0 1073.026367 11.0 1074.549683 20.0 1110.701782 11.0 1195.701904 20.0 1204.886719 11.0 1216.97583 11.0 1233.666504 11.0 1249.960083 11.0 1260.822388 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266693 PEPMASS=294.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9308713 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2 INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3 INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266693 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266693 SCANS=2770 32.125408 83.386055 42.03281 421.646759 44.048283 8291.375977 44.977966 80.189674 45.032646 188.071945 58.063995 10232.285156 58.070889 97.799736 58.689091 31.255589 70.063995 198.241577 72.079987 13537.182617 72.828842 14.782027 77.037735 59.521141 86.096634 101.852318 91.053551 634.428772 98.658707 10.293711 100.111511 21553.708984 100.122955 210.692947 100.8321 27.751221 103.053337 59.948292 105.068825 74.702164 115.054153 1429.487549 117.069183 849.84613 118.1213 308.188873 127.053177 317.556732 128.061768 2609.418213 134.017899 649.627197 142.077881 161.691238 147.026321 2621.244385 147.035629 222.703903 149.020416 37.702393 149.042587 595.751282 159.027115 286.318878 161.004776 110.505318 161.041931 2743.381836 163.038803 80.4832 173.04158 149.553116 175.021576 1389.094727 175.05806 299.722504 177.037125 129.290222 185.041061 383.366241 203.053238 309.303772 276.140656 1125.527344 277.148132 78.24559 END IONS BEGIN IONS TITLE=CCMSLIB00016266694 PEPMASS=276.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9308713 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2 INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3 INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266694 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266694 SCANS=2771 45.587811 11.0 79.616379 11.0 80.453827 11.0 102.120659 11.0 143.960983 11.0 144.950134 11.0 258.719177 11.0 431.150421 11.0 511.22287 11.0 539.51593 11.0 547.145386 11.0 563.176086 11.0 668.12915 11.0 669.591492 11.0 740.037903 11.0 746.529419 11.0 899.528442 11.0 951.530457 11.0 961.634705 11.0 1015.077271 11.0 1028.593262 11.0 1056.893921 11.0 1059.939453 11.0 1146.35498 11.0 1160.351929 11.0 1161.272339 11.0 1164.357422 11.0 1206.297852 11.0 1267.142456 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266695 PEPMASS=368.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pyrazoloacridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3 INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266695 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266695 SCANS=2772 58.063873 279.986206 86.096191 172.716583 206.065399 83.583046 222.063049 25.725683 248.080704 53.189854 249.088669 129.470825 275.104034 127.442642 276.110229 184.767456 278.09314 57.810329 295.081726 840.212219 306.111877 555.749146 323.114197 3256.234619 1156.566895 10.165587 END IONS BEGIN IONS TITLE=CCMSLIB00016266696 PEPMASS=314.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flubendazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccc(F)cc3)cc2)[nH]1 INCHI=InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22) INCHIAUX=CPEUVMUXAHMANV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266696 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266696 SCANS=2773 95.028557 2421.053467 113.039948 151.653809 123.023277 4186.385742 123.034737 677.560364 131.047379 94.414001 159.043121 222.892502 282.067932 7125.837891 314.087433 128.207275 END IONS BEGIN IONS TITLE=CCMSLIB00016266697 PEPMASS=278.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acetamidoeugenol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1 INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3 INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266697 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266697 SCANS=2774 25.022663 15.14714 41.037949 43.417076 42.033493 47.688339 43.016846 421.113892 44.008884 22.747334 44.012024 284.634064 44.048389 1745.028809 44.05584 22.134239 55.016605 265.708435 58.064034 4538.941895 58.070877 83.354523 65.037415 54.501579 67.052673 11.662716 72.04332 2413.364014 72.051704 47.098656 72.080162 830.732361 74.095123 391.235962 74.101685 40.570225 77.03746 605.519043 78.045876 220.952209 81.033409 51.251751 81.064476 33.403156 86.059029 810.966309 86.067093 50.733032 86.095596 599.006714 87.066948 137.227325 91.05336 1210.784546 92.062523 54.334602 93.032272 14.631596 93.06868 104.351852 95.048302 68.268661 100.075195 1648.411743 101.074623 41.879372 102.045403 66.906784 103.053505 1045.478882 104.06105 1342.750854 104.065811 28.384106 105.042053 15.578643 105.06955 226.742554 106.04303 26.086124 107.047966 345.452209 109.062843 23.415131 114.092354 72.127899 115.053627 583.650574 115.099113 451.47934 117.069145 681.96759 117.082535 37.512306 119.047684 44.171169 119.084587 85.208908 121.064232 683.508911 122.034531 25.001972 128.061813 57.239918 131.04863 850.027283 132.05014 16.189182 134.073761 32.395454 135.042603 195.887375 135.080582 49.489113 144.05835 20.029928 145.064835 160.993469 147.042496 32.559616 149.05925 491.005432 149.096741 98.183067 159.078705 27.395227 161.059311 172.206635 162.067734 1836.345581 163.075027 65.835312 164.047363 29.68656 164.083191 766.494873 177.091049 983.473572 279.17691 15.270407 END IONS BEGIN IONS TITLE=CCMSLIB00016266699 PEPMASS=328.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Robenacoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1 INCHI=InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23) INCHIAUX=ZEXGDYFACFXQPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266699 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266699 SCANS=2776 31.730083 10.481622 81.068542 124.628647 220.035049 95.179977 233.041153 106.253494 234.052368 937.701721 247.05838 230.849182 253.052475 158.522171 262.083435 4032.244873 282.089722 1235.908203 END IONS BEGIN IONS TITLE=CCMSLIB00016266700 PEPMASS=281.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=17692-37-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCn1c(=O)c2ccccc2c2ccccc21 INCHI=InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3 INCHIAUX=TVPFRFLDGAWGAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266700 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266700 SCANS=2777 58.065567 1035.073364 86.097565 190.256607 135.618179 30.813389 151.054611 1907.629883 167.072037 397.64444 177.057281 273.463684 178.064758 27555.414062 178.078049 329.491089 179.085754 69.635544 179.169495 29.705538 179.25087 35.241997 179.492035 11.0 195.068069 560.486023 196.07515 4841.393066 197.109741 55.801701 208.075668 26462.378906 208.090317 103.142784 208.114517 50.221542 209.257233 26.23031 210.980652 29.524771 236.107101 37914.535156 236.126648 163.600616 236.564468 17.766769 236.76416 25.763847 237.310791 12.352769 238.111328 67.810463 238.129288 106.728912 281.160156 157.4897 END IONS BEGIN IONS TITLE=CCMSLIB00016266701 PEPMASS=272.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dextromethorphan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)CC1C3CCCCC23CCN1C INCHI=InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3 INCHIAUX=MKXZASYAUGDDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266701 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266701 SCANS=2778 39.023781 65.869858 41.038383 272.499847 41.043861 75.735077 42.033146 49.79282 43.018448 37.580818 44.04961 2124.157471 55.05431 666.661194 58.065273 183.328445 65.039528 88.336807 67.05365 325.957611 67.060654 95.462921 69.069679 790.313416 77.038239 343.801727 79.053947 591.754761 81.070259 682.638977 83.084969 104.285347 91.053978 3562.233398 91.067207 50.255722 93.070435 229.760498 95.084152 212.477448 103.054283 148.787109 105.069412 448.006073 107.048393 382.660095 107.084755 146.927979 115.053642 1025.981445 115.642891 32.332363 117.069717 578.018555 119.04995 97.556419 119.084808 564.928101 121.064644 4561.747559 121.081284 69.017746 127.054802 161.821365 128.062271 1872.003296 130.039612 52.328564 131.049561 363.590393 132.05658 1151.201416 135.08046 1041.356812 135.093018 43.326527 141.070145 1244.837158 143.048111 103.768433 143.085846 262.486145 144.05661 1258.347656 145.089096 49.065365 147.080185 12105.636719 147.091431 142.159012 147.098602 63.667782 147.891388 18.447214 152.062943 73.506714 153.069611 177.258865 154.078613 213.883545 155.064575 48.299568 156.056351 770.663269 158.072372 1071.2677 158.085815 35.478504 159.079941 3578.328613 159.093887 130.015366 161.096298 321.363708 165.070831 89.689987 166.077698 112.252647 167.077423 28.986797 167.085205 240.11554 169.063034 48.394932 170.072098 554.39386 170.086578 35.9888 170.110596 59.870125 171.080429 10843.213867 171.094559 77.851936 171.09967 101.88855 173.095901 3192.377197 173.109192 95.621986 174.106323 39.684151 175.112259 19.127785 179.087952 77.158638 180.09433 41.916801 181.101944 263.141022 183.082336 57.955067 184.086945 167.075104 184.093704 41.925793 185.09639 327.589447 187.113708 103.851273 197.095627 162.018356 198.103989 1161.240967 198.11113 15.177616 212.118835 91.773712 213.127243 10721.973633 213.145905 81.953506 213.968811 24.083849 214.356033 14.813668 214.95961 22.924038 215.095963 33.462914 215.143082 12661.756836 215.16124 60.732311 215.171204 33.250431 216.229904 45.757545 229.158325 138.342926 241.159225 635.181641 272.180481 44.707855 272.201141 24555.583984 272.221344 125.282814 272.689789 22.225588 272.980347 18.050554 END IONS BEGIN IONS TITLE=CCMSLIB00016266702 PEPMASS=302.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trihexyphenidyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2 INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266702 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266702 SCANS=2779 37.007282 51.863216 39.022755 85.151451 41.038822 391.455627 42.034229 477.468658 44.049625 715.409485 53.038387 78.063217 55.054283 3639.460449 55.059761 14.767785 55.06348 13.481437 56.049564 246.990799 67.054047 460.000061 69.069542 1270.318237 69.076607 138.417831 70.064957 5464.033203 77.037941 152.989136 79.054024 441.636139 79.068268 45.588997 81.069527 483.617676 82.066078 90.194733 83.07354 212.985016 83.085564 77.329819 84.079941 121.830818 86.096725 73.874321 89.241547 33.107109 91.053818 1777.954468 93.070183 101.540047 93.286201 32.539089 95.084717 452.468414 96.080338 543.733887 97.897919 28.550751 97.960571 59.387917 98.008972 19.417345 98.017044 75.981483 98.063286 64.584831 98.071342 33.243313 98.085472 30.784227 98.09642 74720.5 98.108261 893.113586 98.201958 23.233665 98.255348 19.546719 98.383331 81.282104 98.391083 38.438305 98.45649 22.544628 98.561516 13.062683 98.589272 20.094471 98.621941 21.753351 98.635117 20.309671 98.643806 26.05562 98.650894 25.541784 98.742691 22.590359 98.749695 15.273625 98.791565 29.867146 98.829346 15.283792 98.994812 36.244564 99.092834 154.447327 99.194244 13.993301 99.308891 19.622011 99.558464 12.97627 99.949249 10.087726 103.053795 40.617138 105.069656 306.70459 107.050316 315.664948 112.112083 62.335403 115.053627 181.564148 117.070305 566.522583 117.085175 16.638712 128.062668 114.505882 129.067764 67.14106 131.085785 89.691208 143.086243 51.43383 199.14801 38.025036 284.236664 803.455505 302.24884 340.476593 303.24527 16.068657 303.251617 151.343506 END IONS BEGIN IONS TITLE=CCMSLIB00016266703 PEPMASS=523.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRD7929 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(NC(=O)N2CCCCN3C(CN(C)C)C(c4ccc(C#Cc5ccccc5)cc4)C3C2)cc1 INCHI=InChI=1S/C33H38N4O2/c1-35(2)23-30-32(27-15-13-26(14-16-27)12-11-25-9-5-4-6-10-25)31-24-36(21-7-8-22-37(30)31)33(38)34-28-17-19-29(39-3)20-18-28/h4-6,9-10,13-20,30-32H,7-8,21-24H2,1-3H3,(H,34,38) INCHIAUX=VKRCTZCBMKVHCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266703 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266703 SCANS=2780 41.039471 60.700642 42.033768 263.36441 44.049454 75.43457 55.05418 351.82547 56.049389 286.00882 58.065063 4672.672852 58.072655 36.25079 68.049347 115.692833 69.044418 783.801819 69.069923 100.3265 70.064949 1129.647583 72.080681 661.535645 76.819649 22.556929 82.065033 141.49176 84.080635 4657.355469 85.0392 1827.36853 86.096207 666.043518 96.080032 1261.361572 97.039482 5060.303711 97.048172 92.084946 97.076149 49.999359 97.084854 62.852028 98.058083 200.195648 98.096268 875.261414 98.108475 61.722073 100.07428 105.892776 103.053299 61.356812 110.097092 123.940643 111.09137 2402.262207 111.106155 57.029732 113.10717 5699.371094 113.11792 67.847946 115.05584 52.396187 122.058372 190.819565 123.091385 173.084183 124.075462 475.103699 139.086685 2570.781494 141.136566 18.63323 148.077988 13.806331 151.087509 133.701035 153.068146 170.615311 157.157364 270.616058 191.084 200.613602 202.078812 579.995605 204.094742 112.70195 205.06543 610.454407 216.093521 161.613785 217.101089 1722.055786 221.126389 221.062225 229.106628 32.542664 245.128281 114.872383 257.120361 49.198032 258.128815 124.818192 260.141846 287.573029 262.154358 420.354126 275.160736 63.659801 276.174927 152.252731 286.157928 153.373932 286.163788 25.907463 298.161224 340.376129 300.176422 248.87175 310.162048 134.979919 312.175171 145.094528 328.183472 63.512638 329.201874 1101.317505 330.202087 27.653059 338.156433 18.405828 355.170044 97.629128 355.180542 824.354858 374.25885 170.652756 478.249451 355.888855 END IONS BEGIN IONS TITLE=CCMSLIB00016266704 PEPMASS=320.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=norfloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 INCHI=InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) INCHIAUX=OGJPXUAPXNRGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266704 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266704 SCANS=2781 44.050888 636.969055 56.049866 468.966156 70.064598 565.465149 89.038986 170.141052 96.03756 103.866013 116.049988 458.066315 122.039864 185.76445 129.056824 213.557129 130.065063 237.62764 135.048035 308.053619 144.043686 87.315933 144.080185 68.768684 148.055542 671.739136 150.07341 131.13681 151.044891 158.918198 155.061234 169.939331 156.069702 249.33989 160.055283 156.370956 162.03447 453.40625 163.042404 533.952087 163.066162 193.874481 167.0625 80.771507 169.077057 97.416084 171.055984 78.998589 172.075516 125.911148 175.069092 242.100143 176.07402 967.087708 177.060806 192.595215 178.053558 181.600861 178.084183 121.76445 185.071503 514.772949 185.108063 82.956276 187.066864 327.093079 188.051834 145.961929 189.081985 111.448509 190.066193 280.919525 191.062698 635.436646 191.07489 222.769547 192.13324 30.093092 198.065552 166.194656 198.07608 64.954865 203.06163 1843.313354 203.095154 115.41185 205.076706 4068.36377 212.081955 119.038071 213.100998 117.585327 214.098953 174.509171 218.08606 280.047943 219.093292 2800.42749 219.102631 132.754471 226.097321 284.435791 227.106522 612.89563 231.092712 365.049377 233.108368 12855.52832 234.604614 29.953455 245.110916 225.724701 246.103485 150.132584 256.145477 2023.26709 259.0867 280.177704 259.12558 120.675591 274.132965 348.025757 276.15152 3809.590332 276.17627 133.461227 320.143127 225.23555 END IONS BEGIN IONS TITLE=CCMSLIB00016266705 PEPMASS=459.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163065 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1 INCHI=InChI=1S/C22H28ClFN8/c1-3-32(4-2)12-11-26-22-25-10-9-19(30-22)27-13-16-5-7-17(8-6-16)14-28-20-18(24)15-29-21(23)31-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,28,29,31)(H2,25,26,27,30) INCHIAUX=RTHYNSVGDSFVTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266705 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266705 SCANS=2782 72.080086 486.67511 93.070686 248.141769 100.111977 2863.701172 103.055046 788.515991 119.071701 489.692322 130.980179 697.878174 137.081909 5739.798828 137.096481 30.979578 157.990753 378.6763 239.127579 437.283539 250.054718 697.034912 252.051132 96.106445 386.129028 18180.222656 459.217896 509.193146 END IONS BEGIN IONS TITLE=CCMSLIB00016266706 PEPMASS=387.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mesoridazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21 INCHI=InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 INCHIAUX=SLVMESMUVMCQIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266706 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266706 SCANS=2783 42.034401 204.414627 44.050465 259.781281 55.054508 771.36261 56.049328 74.915115 58.064964 4305.090332 58.073536 11.951047 67.05471 108.463661 68.049156 131.997955 69.070389 159.228638 70.06488 5079.165039 70.070808 34.024689 70.744652 14.956562 72.079842 71.920616 82.062927 13.551037 83.073425 204.918884 84.080338 1142.769531 86.09713 61.619827 95.085007 196.807541 96.081833 410.308716 98.071884 41.378017 98.080513 74.50946 98.096542 59094.695312 98.103371 28.64105 98.108368 683.617126 98.192955 14.422 98.383751 27.166485 98.390228 27.606426 98.776176 21.786617 98.792694 18.19589 98.841042 21.620386 98.9217 14.996188 99.01606 57.342754 99.092255 41.997295 99.297028 26.975025 99.37587 10.191483 99.380562 14.216025 99.537369 12.807364 110.095688 212.97493 111.099106 113.475578 111.105156 159.136414 112.112213 256.312744 123.1054 18.511051 124.112137 333.723358 126.040367 21.523291 126.127792 18859.082031 126.139931 145.129608 127.123802 33.082577 127.135887 190.05304 167.071823 38.482128 179.069046 60.15134 179.074554 69.9617 211.043945 248.859894 242.010239 77.746643 243.019516 103.919891 258.041382 278.397644 259.012085 885.667236 259.01947 38.520847 260.024414 70.696045 261.030762 209.224579 274.036194 1892.181885 293.123322 33.862118 321.146729 63.149464 370.147736 26.325264 370.15448 271.203827 371.154449 25.900208 372.132538 6028.618164 372.155518 118.230209 374.170807 54.816116 387.155579 3944.520996 387.172394 123.970703 387.186584 46.314426 389.15033 124.536407 392.511993 13.268678 END IONS BEGIN IONS TITLE=CCMSLIB00016266707 PEPMASS=361.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prednisolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3 INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266707 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266707 SCANS=2784 43.018494 293.122803 55.017658 185.182022 55.054317 239.015137 67.054161 628.451782 77.038414 485.863403 79.054573 555.096924 81.069382 461.402069 83.051018 73.743607 85.06514 152.488556 91.054192 1726.555054 93.069695 890.383545 95.085686 216.200195 97.065399 149.009079 103.053299 96.52961 105.032524 69.913528 105.069778 532.437073 105.08503 102.693474 107.048943 436.942108 107.085686 292.559875 116.061516 292.351959 119.085823 1263.983154 121.064812 4304.161621 121.100105 63.696499 123.080498 136.904449 128.062317 432.754028 131.047867 82.76783 131.085907 467.920197 132.056961 370.019501 133.101685 232.559891 135.080215 1296.609985 141.070663 135.755722 143.086044 408.723755 145.064499 273.956818 145.101837 295.338501 147.080658 4041.593262 147.513351 39.92564 153.068909 99.622139 155.085159 175.801147 157.065598 141.441452 157.101791 267.861694 158.072449 410.11618 158.079605 107.565964 159.088593 108.392998 161.094849 362.307861 163.075043 285.424957 167.085907 89.015137 171.080063 1340.771851 171.120499 81.981834 173.095703 1766.241577 179.083221 117.755722 181.065186 102.396027 181.102264 141.044083 185.097336 286.828735 187.111923 278.38089 197.096756 144.288361 199.112228 250.44313 205.101685 77.062248 207.113922 209.316956 208.089279 277.252014 210.101837 118.505386 211.110672 299.461304 219.080887 57.928665 221.095383 193.673615 223.112717 504.501373 225.12851 287.9151 237.130371 328.896912 239.143707 418.150055 249.127686 133.350616 251.141373 551.458252 261.12738 200.558548 265.120544 105.235191 265.159882 540.902893 266.166901 927.770325 274.137695 117.863388 277.161957 148.49025 289.159149 310.622192 295.16983 83.163864 307.172638 236.154785 343.187622 135.591858 END IONS BEGIN IONS TITLE=CCMSLIB00016266709 PEPMASS=442.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162874 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H24FN3O5/c24-20-13-17(4-7-21(20)26-9-11-31-12-10-26)27-15-19(32-23(27)30)14-25-22(29)8-3-16-1-5-18(28)6-2-16/h1-8,13,19,28H,9-12,14-15H2,(H,25,29) INCHIAUX=IVBXNOPXIWBLSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266709 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266709 SCANS=2786 42.033352 60.693901 45.033649 97.62204 53.00066 27.179247 56.049328 25.163675 56.053944 39.404675 57.059776 35.335411 67.054253 25.463137 70.064407 31.477083 77.038261 69.922661 80.946877 27.278791 91.053963 1258.800781 91.059448 22.690168 95.048935 47.87112 97.064499 19.959967 100.074501 60.37178 117.05629 44.632549 119.049263 3176.68457 121.064987 104.36573 123.041466 37.923241 124.055099 63.071056 125.050064 48.67284 130.065247 94.028908 131.04892 92.154518 135.047821 225.501251 137.058716 46.198784 137.064713 135.343063 141.092316 43.420742 142.051453 23.743803 143.061859 74.882957 145.074982 21.100048 146.060593 84.52269 147.035019 43.740097 147.043915 12370.674805 147.757034 10.696966 148.056702 409.210266 149.05307 82.217606 151.06662 238.566467 154.088318 35.545223 160.076401 110.954155 161.063858 56.963398 162.071655 138.635239 163.068146 113.011208 163.083832 14.188684 164.074402 99.874786 164.087082 20.845224 165.086533 53.233482 169.077713 154.050278 172.055496 117.761459 174.059677 62.100079 176.07663 37.708256 177.080902 73.754601 177.08812 37.238464 177.099792 25.035513 181.079117 31.381094 181.088394 50.798244 185.107193 13.726272 188.07196 46.131107 189.060593 23.572067 189.081863 168.24324 195.092941 733.135254 197.073685 50.719925 197.107803 148.675797 209.108368 171.516052 215.119705 88.33287 217.116028 46.727306 222.117828 27.019432 223.123978 82.754456 234.117142 16.223898 235.124283 930.750977 236.122147 66.304825 241.099564 65.024536 252.151947 69.548004 253.138657 29.116201 278.130005 35.035316 296.134857 25.82744 296.14212 448.488403 297.120972 30.6991 297.127228 87.234108 322.120911 72.964272 325.132568 38.221729 326.123779 50.828762 326.129578 15.33888 352.140289 21.611799 397.191589 45.31678 398.185822 117.063896 398.192749 21.499775 442.171692 65.30703 442.182281 245.84787 END IONS BEGIN IONS TITLE=CCMSLIB00016266710 PEPMASS=425.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=K201 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)SCCN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C2 INCHI=InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3 INCHIAUX=KCWGETCFOVJEPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266710 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266710 SCANS=2787 42.033352 107.358421 44.049416 1600.361328 58.065212 958.650269 67.054428 218.7939 68.05056 22.226616 69.970543 56.011509 70.057671 42.026779 70.064842 4787.724609 70.073677 116.777489 82.064598 196.134949 91.054169 4870.931641 96.080727 2791.250244 97.089111 560.139099 110.097702 104.038788 117.070396 416.543671 128.061523 23.453161 129.071732 225.117447 131.086563 256.50885 143.086594 139.153793 145.100449 541.000366 146.096512 77.442253 153.034729 173.295685 157.101532 69.246109 160.112885 83.351479 187.939514 18.367437 188.143326 31380.378906 188.16008 183.366745 188.51915 19.418358 189.619217 14.468654 189.909546 16.920378 189.936371 24.525162 190.119553 20.404001 250.08728 126.929634 425.227203 1350.106567 426.214355 12.290629 427.627289 13.900286 END IONS BEGIN IONS TITLE=CCMSLIB00016266711 PEPMASS=472.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-641988 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)NC1CC2(C)OC1(C)C1C(=O)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C12 INCHI=InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3 INCHIAUX=HYNANJUKEMCYEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266711 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266711 SCANS=2788 43.018372 94.532448 59.059696 39.353432 67.054253 28.204727 72.04361 73.82061 79.052597 65.583122 80.012779 23.565685 81.069771 125.491112 83.085518 25.367292 93.069542 54.952129 95.047897 36.878284 95.085472 110.907532 97.064774 93.460701 105.069984 78.24987 109.063217 17.423819 110.060074 259.638763 112.07579 79.213852 113.060326 31.774319 121.066338 36.019985 122.096581 76.087814 123.042404 28.019636 123.080475 110.533165 133.06395 26.394478 134.061203 32.112881 155.069382 26.123228 164.083878 12.892022 194.08136 32.370426 204.069168 132.412582 247.03096 26.765602 309.078339 29.533051 336.094879 19.005442 345.083008 26.694242 360.095062 26.131918 361.104401 28.338699 362.105164 30.547523 362.115601 21.193213 379.11261 67.873589 END IONS BEGIN IONS TITLE=CCMSLIB00016266712 PEPMASS=357.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163014 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCC1 INCHI=InChI=1S/C15H12ClF3N4O/c16-9-3-1-4-10(7-9)21-14-20-8-11(12(22-14)15(17,18)19)13(24)23-5-2-6-23/h1,3-4,7-8H,2,5-6H2,(H,20,21,22) INCHIAUX=KTPNAHBMENMFEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266712 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266712 SCANS=2789 41.03883 65.207535 56.013313 204.06958 75.022408 53.921894 85.077339 44.046253 89.019447 15.171329 94.039932 34.03775 97.019981 79.638542 104.024345 52.450142 107.085297 25.264 109.10202 53.892834 110.999031 172.560211 120.986855 40.330563 124.030289 1303.202515 129.010498 91.918617 134.070312 38.428406 138.008286 34.988449 138.016647 95.135216 139.006454 121.479279 165.021881 92.060493 193.053482 32.87851 202.013672 41.770046 226.066437 83.348152 229.025803 83.646378 229.991699 65.237305 237.051102 29.715084 257.024689 281.612976 261.034973 32.323013 272.0159 25.282795 273.002594 63.912365 277.024048 70.410896 289.020081 12.198198 289.028107 471.762604 300.014191 2486.638428 300.027313 96.219948 300.041443 53.621475 301.020203 65.24469 309.033295 1002.781189 317.061584 79.515022 329.039703 32.272408 337.066437 446.358459 357.071594 491.35614 END IONS BEGIN IONS TITLE=CCMSLIB00016266713 PEPMASS=431.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SR13668 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1cc2c(cc1)[nH]c1c(OC)c3c(cc12)c1c(ccc(C(=O)OCC)c1)[nH]3 INCHI=InChI=1S/C25H22N2O5/c1-4-31-24(28)13-6-8-19-15(10-13)17-12-18-16-11-14(25(29)32-5-2)7-9-20(16)27-22(18)23(30-3)21(17)26-19/h6-12,26-27H,4-5H2,1-3H3 INCHIAUX=BMTPVPNVQOYGAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266713 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266713 SCANS=2790 255.092896 111.478584 256.099365 133.509262 271.088348 396.437805 285.103607 196.981476 299.079193 40.460072 299.121643 231.895828 300.090759 307.984772 314.069916 228.964554 315.076538 996.038391 326.068634 91.707031 328.121887 379.316132 329.092987 173.076675 330.100677 886.87561 342.101135 273.498566 343.106323 2252.643311 344.081512 60.846642 357.087219 491.042206 357.123199 439.433136 358.131165 1006.766052 372.110168 670.657715 374.087097 197.123062 385.11911 485.638306 387.097839 3617.224365 402.121796 682.342896 END IONS BEGIN IONS TITLE=CCMSLIB00016266714 PEPMASS=304.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NEXERIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1(C(C)CN(C)C)CCCCC1c1ccccc1 INCHI=InChI=1S/C19H29NO2/c1-15(14-20(3)4)19(22-16(2)21)13-9-8-12-18(19)17-10-6-5-7-11-17/h5-7,10-11,15,18H,8-9,12-14H2,1-4H3 INCHIAUX=TVQPXLMQOZWEBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266714 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266714 SCANS=2791 24.623405 12.119803 41.039436 190.079254 42.034657 402.547913 44.051857 49.255527 44.322987 20.097683 46.066536 383.293121 53.039032 98.592041 55.055088 495.991516 56.049713 311.829193 58.043301 17.468779 58.058128 156.097916 58.065594 25034.349609 58.073586 366.021881 58.286964 17.379797 58.46751 19.740858 58.483307 21.814028 65.038437 195.191177 67.054245 1201.43811 67.061234 96.172241 69.070839 240.833038 71.073135 478.870178 77.038681 412.658051 79.05471 1298.338623 81.069923 1133.291748 83.085205 262.3255 86.096901 508.92804 91.045837 61.014164 91.054329 7304.095215 91.065826 97.248428 93.069542 609.95459 95.085648 3155.745605 103.053909 207.438385 105.070236 3177.782959 115.054344 505.941498 117.069687 1410.467041 119.08519 109.609253 121.100151 186.452148 127.054062 139.512695 128.062164 1234.327759 128.075485 32.156422 129.069733 1487.552368 131.085587 1208.526978 142.076828 393.045441 143.085464 913.79248 157.100861 786.675781 158.130264 15.253 199.147064 234.480316 244.205688 1350.97522 244.214584 119.204796 END IONS BEGIN IONS TITLE=CCMSLIB00016266716 PEPMASS=423.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUDROCORTISONE ACETATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3 INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266716 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266716 SCANS=2793 43.018661 525.034668 43.023556 26.481653 53.039112 85.299271 55.018677 77.068054 57.034599 31.18635 64.957626 25.737816 67.055199 90.583466 77.038612 59.575424 79.053795 92.658829 81.070259 109.261978 83.049377 46.335941 91.053993 224.877991 93.070374 105.276596 95.086311 104.477318 97.064995 250.864365 101.02317 78.550644 105.069206 292.93515 107.048172 71.800629 107.085709 151.722473 108.058746 21.656101 109.065948 70.529945 109.101692 36.00378 119.048721 17.80681 119.085205 265.507202 121.065407 356.306427 123.080399 149.061661 127.054176 14.786177 128.062531 31.953728 130.079544 16.479307 131.085892 151.287567 133.062637 54.879559 133.101807 104.156227 135.080872 132.349197 137.094879 26.307903 142.077957 138.753784 145.099548 131.450089 147.079727 98.950188 147.115829 18.574465 151.077164 50.499138 155.085709 126.883789 157.09874 81.706596 159.081757 31.306313 159.1203 34.155834 161.09465 253.696075 163.111237 240.416855 165.105225 38.356956 167.085037 60.780132 169.103195 26.830914 171.079803 69.070366 171.116974 63.168571 173.095581 12.50736 175.110397 52.960796 181.069397 11.362665 181.101761 254.738937 183.081863 90.015312 183.116791 131.211823 185.097443 43.404255 185.130661 70.112045 187.112076 114.943413 189.09021 112.330086 189.127655 39.288826 195.116928 95.600128 197.096313 24.504316 197.133224 43.64035 198.135361 102.60627 202.094711 36.737598 207.116531 42.860905 209.136047 27.274794 211.112152 93.093216 211.148804 114.049385 213.12674 243.122437 215.106445 52.784405 215.142334 78.300781 217.09996 31.526489 219.118103 31.532434 221.133621 94.23214 223.11026 55.891659 223.14769 135.847092 225.166046 56.918583 228.143402 11.721107 229.158737 41.187679 235.133118 19.130283 235.146744 39.995167 237.127869 14.409411 237.164566 42.781063 239.142868 507.650696 241.124603 35.411961 243.138489 50.807411 249.12886 21.917929 255.139053 72.078369 257.153748 109.630394 261.165588 76.753769 265.150116 47.93816 265.15799 150.303452 266.163025 219.062485 267.175995 27.463947 283.169067 74.261162 285.145966 55.087547 285.16626 74.687164 285.185211 31.860392 289.159576 127.072342 289.167542 36.785404 295.16803 76.744141 307.164185 34.61805 307.16983 216.434113 313.184448 57.583416 325.179596 350.564423 343.179016 76.213058 343.188782 276.005127 343.200653 28.468573 385.194824 50.742916 403.21463 33.44038 423.20932 77.015709 423.217834 580.538696 423.234039 13.686795 END IONS BEGIN IONS TITLE=CCMSLIB00016266717 PEPMASS=507.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=streptonigrin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1=C(N)C(=O)c2c(ccc(-c3c(N)c(-c4c(O)c(OC)c(OC)cc4)c(C)c(C(=O)O)n3)n2)C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266717 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266717 SCANS=2794 244.068192 52.510902 418.125641 44.11813 429.119995 205.102081 431.099884 168.656555 444.118347 258.144318 444.143066 45.663208 446.122498 562.423645 446.144562 46.600327 461.146759 1240.952759 489.143341 160.669342 END IONS BEGIN IONS TITLE=CCMSLIB00016266718 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214287-99-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21) INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266718 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266718 SCANS=2795 55.054516 94.021347 68.995216 53.292839 77.041924 24.51762 116.030746 20.172091 117.057426 42.86002 131.070374 16.25181 162.010437 38.932953 163.032303 39.030487 169.008881 63.748901 170.097656 97.815018 172.056595 35.939152 179.074097 48.609596 181.017548 30.453392 194.024399 49.66024 197.045288 38.572754 198.052002 208.866852 198.07074 58.615757 199.079422 205.795227 202.007065 28.009199 204.061295 30.840305 212.005997 90.182793 213.103058 44.942535 214.041534 201.809296 219.029358 243.941971 219.039963 23.002892 219.087601 105.852951 224.068436 66.290359 228.997086 71.96077 229.012817 27.489716 230.0383 39.318996 232.001968 29.89283 232.014328 947.895325 233.048981 140.130997 234.049713 219.221146 237.072418 33.889988 238.082275 145.494751 243.014023 137.690735 244.053223 54.258926 245.021042 159.105042 247.022583 77.593658 247.067245 66.756058 249.003586 786.507141 249.016998 55.57621 250.997177 48.095192 274.06012 263.421295 317.055756 35.443745 317.065674 300.950989 END IONS BEGIN IONS TITLE=CCMSLIB00016266720 PEPMASS=493.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162928 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2ccc(OC)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C26H28N4O6/c1-17(16-33-2)35-21-11-18(25(31)29-19-5-7-20(34-3)8-6-19)12-22(13-21)36-24-15-27-23(14-28-24)26(32)30-9-4-10-30/h5-8,11-15,17H,4,9-10,16H2,1-3H3,(H,29,31) INCHIAUX=UFIHXUMYDHGYFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266720 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266720 SCANS=2797 39.023964 136.506882 41.039211 517.816895 45.034184 2187.468018 45.041912 121.926598 56.013355 71.51413 56.050423 399.927643 58.06649 63.79818 68.999313 124.899651 73.065033 4622.444336 73.071709 183.396225 84.043243 142.72966 91.017868 26.598696 109.028709 114.557869 122.059601 196.957504 132.044189 107.597313 132.054291 73.335114 134.059326 64.698013 136.039505 298.059113 143.058105 13.202854 146.063034 30.571997 148.039719 285.866791 152.042786 77.110519 159.056229 122.109055 160.039322 90.45887 173.07135 255.358612 180.075455 737.560974 185.034576 192.583435 187.049789 854.71637 213.026794 168.54718 214.061798 155.437347 215.044235 381.617584 218.092209 68.739349 227.083099 44.488342 242.056274 201.801971 242.086105 56.766617 242.097397 165.640823 243.040024 542.473999 243.077332 43.623653 253.059158 24.68697 261.052094 183.179642 265.094391 53.705647 270.079742 67.767143 270.086823 803.916504 272.104034 65.134537 281.092987 61.204006 287.101074 103.161217 298.081848 11699.338867 299.009735 12.07215 308.102112 1380.905762 308.115234 44.01741 309.099457 59.246758 315.096558 120.434982 336.098938 332.5271 338.111023 144.809265 348.134674 63.791752 350.116913 40.518085 364.084717 41.076725 364.093475 397.193176 370.139099 7266.915527 370.158478 103.127914 370.18692 56.524132 380.160309 502.677979 403.141754 103.674507 408.15567 272.158997 421.151855 109.667511 435.162292 228.16037 436.150238 243.2444 END IONS BEGIN IONS TITLE=CCMSLIB00016266721 PEPMASS=370.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ETOFENAMATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266721 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266721 SCANS=2798 45.034119 836.631409 166.064514 100.761208 167.072342 2796.062256 178.064972 270.872986 180.079941 165.628708 195.067474 888.032654 196.055145 451.839081 216.06221 808.167053 235.059036 222.124893 244.056198 2137.644043 264.063385 78598.414062 264.08255 1120.326416 264.614685 54.582466 264.914581 14.476881 265.223969 39.344376 265.244446 43.834366 265.404999 35.476883 265.426086 19.265013 265.450012 36.020016 265.511414 20.867495 265.653137 56.913731 266.695892 18.510008 308.088959 714.054504 END IONS BEGIN IONS TITLE=CCMSLIB00016266722 PEPMASS=392.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ETOFENAMATE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2 INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266722 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266722 SCANS=2799 35.206814 10.673554 321.784515 10.326446 444.996002 10.673554 965.249695 10.673554 END IONS BEGIN IONS TITLE=CCMSLIB00016266723 PEPMASS=294.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diamthazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1cc2c(cc1)nc(N(C)C)s2 INCHI=InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3 INCHIAUX=WGMYEOIMVYADRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266723 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266723 SCANS=2800 42.039852 187.295792 44.054432 1907.438843 44.988216 14.980867 46.070541 161.257965 46.075657 81.762291 51.152641 71.243202 58.06815 8331.69043 72.08252 1756.36377 86.09761 890.807983 97.012138 199.08992 100.112808 3215.54834 104.050301 91.387482 123.02626 77.875549 124.023026 393.556702 136.022797 188.641357 151.00975 74.666916 165.044052 71.243202 188.039795 103.125755 193.043579 1818.615234 206.051102 437.474945 208.048569 25.740801 221.074203 1941.428833 221.082092 127.889542 END IONS BEGIN IONS TITLE=CCMSLIB00016266724 PEPMASS=328.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimenoxadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3 INCHIAUX=RHUWRJWFHUKVED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266724 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266724 SCANS=2801 31.349174 12.138554 36.384129 54.58989 42.03878 336.316254 44.054455 621.144409 51.026569 32.650429 56.053024 187.186905 57.060303 504.485718 58.031876 159.466476 58.117668 12.529991 58.861294 38.240818 67.044235 13.645559 68.616348 21.125982 69.075272 15.284759 70.067238 1571.569702 72.05555 22.588299 72.072563 71.176079 72.082794 25144.605469 72.090462 222.062912 72.095047 94.074348 72.999603 18.367777 73.054314 1465.179688 73.065033 29.860399 73.079384 88.873299 73.466362 11.032726 73.632538 10.352248 74.052605 11.723804 77.040085 4325.015625 87.068466 11.274998 88.076759 2695.927979 88.084221 46.20789 89.826492 20.104385 95.049522 180.632004 103.05455 95.672745 104.877815 34.113342 105.006195 17.105032 105.033997 15741.657227 105.040947 35.405327 105.045532 290.50061 105.708046 13.493649 128.060577 54.726734 133.063431 29.25145 141.069107 127.245209 151.05484 151.957169 152.061752 2498.052979 152.070084 29.073471 152.941956 11.593009 165.069778 2467.610107 165.080429 36.923496 166.089981 34.764626 167.085464 18348.958984 167.093445 99.613602 167.101196 174.826309 167.111237 32.651558 167.885681 20.221737 167.958038 13.186184 168.415405 16.597559 183.080307 2699.202637 183.088242 61.411217 211.100266 10.201838 211.112259 680.079956 239.106857 2401.237061 282.142792 33.061783 282.151794 164.096497 1002.140076 39.104431 END IONS BEGIN IONS TITLE=CCMSLIB00016266725 PEPMASS=434.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Belotecan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CCNC(C)C)c3Cn1c2=O INCHI=InChI=1S/C25H27N3O4/c1-4-25(31)19-11-21-22-17(12-28(21)23(29)18(19)13-32-24(25)30)15(9-10-26-14(2)3)16-7-5-6-8-20(16)27-22/h5-8,11,14,26,31H,4,9-10,12-13H2,1-3H3 INCHIAUX=LNHWXBUNXOXMRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266725 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266725 SCANS=2802 43.059284 295.06192 57.036503 406.463928 70.067268 776.570618 72.083199 2395.098633 167.071594 88.36879 182.084412 876.593567 194.09259 95.830032 218.092758 120.017677 219.091248 275.084717 220.111588 78.271111 231.095642 51.35754 233.106094 181.923203 234.113037 298.305145 234.850204 34.046097 247.087524 227.010406 260.101746 80.933716 261.103119 684.829468 262.110687 1749.161987 274.11087 250.891876 276.122925 80.450203 289.09256 148.802841 290.104706 582.583252 291.148499 43.241428 300.126251 131.140274 301.132721 219.078339 302.118408 85.54808 302.140106 79.664909 303.148468 98.312042 304.122314 966.890869 304.13501 95.089348 306.104126 230.434097 317.128998 1861.721069 319.144775 7722.983398 319.16449 151.351944 329.132935 162.094467 330.098602 254.994171 331.144165 682.226807 334.095093 2325.987793 346.095581 220.243423 346.154907 124.706779 361.191895 181.43782 362.129211 124.977982 362.193207 77.81916 363.134308 44210.9375 363.158142 514.535828 363.29718 16.87216 363.689453 13.582656 364.173431 40.629074 364.599152 16.630404 364.8573 35.343327 365.467957 19.399023 375.134735 594.521912 392.161743 926.679749 434.206299 957.386475 END IONS BEGIN IONS TITLE=CCMSLIB00016266726 PEPMASS=267.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9194991 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=NC1=CC(C)(C)Oc2c1cc(C#N)cc2)NC#N INCHI=InChI=1S/C15H14N4O/c1-10(18-9-17)19-13-7-15(2,3)20-14-5-4-11(8-16)6-12(13)14/h4-7H,1-3H3,(H,18,19) INCHIAUX=BLBPVXSLXBWRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266726 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266726 SCANS=2803 42.038387 87.74057 53.042053 98.832642 77.039734 74.725227 82.065842 82.015343 89.039986 118.573212 107.057915 65.877235 114.034714 86.329124 129.051956 52.822891 141.044815 71.888428 141.058105 76.025093 144.044403 109.207802 145.039673 471.471558 169.040192 181.675034 185.071136 283.214844 199.096466 87.09623 210.091202 110.355659 226.097366 184.196609 227.092529 855.68988 END IONS BEGIN IONS TITLE=CCMSLIB00016266727 PEPMASS=393.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pesampator [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)S(=O)(=O)NC1COCC1Oc1ccc(-c2ccc(C#N)s2)cc1 INCHI=InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3 INCHIAUX=TTYKUKSFWHEBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266727 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266727 SCANS=2804 41.043537 83.798904 54.604855 26.993038 56.051987 112.215698 58.066319 17.584558 60.047234 75.592545 69.036568 142.772308 86.06028 81.077988 131.049545 260.877533 140.051254 135.365875 172.021591 48.59465 193.125229 22.898407 202.032364 427.249451 226.03299 61.260307 252.049973 72.395866 END IONS BEGIN IONS TITLE=CCMSLIB00016266728 PEPMASS=302.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AC-42 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1 INCHI=InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3 INCHIAUX=ANTKBACNWQHQJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266728 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266728 SCANS=2805 41.038963 46.128445 65.038986 735.477234 69.034355 43.344353 69.069595 51.405838 79.05381 34.930679 91.043877 68.191002 91.054337 22312.847656 91.063416 210.093994 91.069046 52.73045 91.148705 17.247141 91.564003 12.782382 91.687538 11.038919 91.744583 10.778718 92.076897 27.079962 103.054337 23.669926 105.070259 631.352234 109.06488 701.223633 115.054024 23.44487 119.032028 53.914017 119.041656 45.318169 119.04937 39753.292969 119.06147 777.819275 119.366776 37.93364 119.373878 16.531002 119.78019 14.482817 119.831047 17.228985 119.866592 27.974371 119.912895 16.4263 128.060181 28.246384 130.077896 35.987225 142.159607 222.996307 143.088104 40.452877 161.084076 37.899853 161.096039 18565.808594 161.11171 97.395958 162.088638 11.325437 162.994095 10.908323 284.237274 90.854118 302.246674 518.96698 END IONS BEGIN IONS TITLE=CCMSLIB00016266729 PEPMASS=292.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cyclopentolate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266729 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266729 SCANS=2806 23.163595 47.618362 39.02346 116.38681 41.03891 192.705994 42.034916 384.078278 43.018696 214.648773 44.050076 1002.963135 44.056057 61.730904 45.034645 290.952911 46.066097 70.720955 55.017609 20.369791 55.054352 112.757851 56.049347 468.520935 57.033653 55.676498 57.057869 576.466919 57.069889 394.167328 65.039642 515.174622 67.054581 4122.069824 67.063271 24.956741 69.071198 318.542236 70.065605 2086.387695 70.071564 34.684574 71.074196 35.456764 72.009857 54.563305 72.057938 10.034258 72.069672 107.035072 72.081093 23613.279297 72.090416 347.961578 72.131584 29.384525 72.710022 21.758463 72.837303 20.752865 73.027657 76.091461 73.078056 111.25383 77.038544 241.522125 79.05471 2144.00708 79.068855 41.434765 83.050835 102.520035 85.065056 3178.766113 85.076302 15.506698 89.02253 50.008083 90.091545 3424.205078 91.026421 12.071575 91.054413 19689.291016 91.065117 132.721283 91.07222 14.796021 91.218292 15.482172 91.796371 17.086494 97.065247 114.211617 99.045151 39.612019 105.033127 233.378479 105.071434 50.366486 107.049637 781.643188 115.054283 1850.87854 115.067581 22.018017 117.069534 136.376785 119.049118 231.999924 125.060783 22.507307 127.055161 47.560402 128.062561 519.860413 129.069992 8888.130859 129.080475 11.133049 129.08403 59.393208 129.095474 47.604183 131.085648 117.494865 135.043518 54.222809 141.069382 89.795135 142.077545 652.773499 142.086777 26.60351 145.063461 14.132503 155.060165 53.01395 155.085281 81.728981 157.101303 4657.51123 157.111465 61.474083 157.122726 16.598412 163.075272 1648.493164 175.112549 156.216583 185.096161 197.535309 229.11409 12.831845 229.122726 957.523499 229.138977 49.707195 274.17926 417.253845 END IONS BEGIN IONS TITLE=CCMSLIB00016266730 PEPMASS=274.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cyclopentolate [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3 INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266730 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266730 SCANS=2807 52.754551 11.0 137.040176 11.0 213.55632 11.0 515.371948 11.0 671.257324 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266731 PEPMASS=400.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=K-134 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O INCHI=InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27) INCHIAUX=ULGNGSQNNMKROG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266731 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266731 SCANS=2808 37.009804 73.501579 38.015327 76.288269 41.039116 694.419373 42.034447 193.128983 43.019238 32.166225 53.039234 216.541901 55.054935 326.763428 56.013458 290.088684 56.049858 591.536011 57.033401 65.059631 58.065548 6758.244141 58.074024 36.493099 66.048302 109.392067 67.054558 239.932617 67.061852 56.328663 68.049393 134.748413 69.070587 282.045593 70.065414 3695.234131 70.072685 32.638863 70.077866 36.433834 72.081459 81.057411 77.039162 237.243927 79.054451 2426.750488 79.060631 61.724518 81.05793 14.032941 81.07019 10806.368164 81.079552 17.521265 84.044106 123.342651 85.904854 18.490829 86.059883 127.727776 89.039429 55.091263 91.054123 49.714027 93.070625 357.091522 94.064507 53.651207 95.049042 44.05064 95.072014 38.725502 95.085381 596.831482 96.08078 1170.386353 98.097244 454.061676 99.081329 137.845123 102.055122 131.547791 105.069626 164.889801 108.08168 74.751854 109.100456 129.563797 113.071793 196.295868 116.05172 77.928764 121.100128 125.157997 138.092636 51.007973 138.12796 14701.773438 138.136703 179.787643 141.102325 404.314087 144.043686 279.249542 155.067291 25.647696 156.138672 5893.90332 161.046539 82.182343 162.054459 1020.980042 174.051636 36.817501 181.136536 68.678581 184.072495 15.295521 200.072189 192.042221 202.088181 308.900269 219.112061 954.813477 239.172897 22.851145 239.182541 49.887856 245.092377 192.378891 382.212982 239.402832 END IONS BEGIN IONS TITLE=CCMSLIB00016266733 PEPMASS=327.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brolaconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Brc1ccc(C(Cn2ccnc2)c2ccccc2)cc1 INCHI=InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2 INCHIAUX=MLHFXOOXBZMGSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266733 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266733 SCANS=2810 42.034927 226.505859 69.045006 6886.272461 77.041557 90.579865 102.046997 2711.491943 152.061432 70.579865 158.105682 47.882786 165.069397 12758.217773 165.084137 115.33831 178.077774 1507.698853 179.08519 18878.054688 180.032074 49.31786 180.093399 33309.640625 180.109436 216.643356 180.312469 11.148702 180.965073 335.150299 181.749115 33.548378 259.011353 1633.288452 261.008698 618.093018 329.05011 251.078598 END IONS BEGIN IONS TITLE=CCMSLIB00016266734 PEPMASS=356.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Repotrectinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1 INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23) INCHIAUX=FIKPXCOQUIZNHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266734 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266734 SCANS=2811 39.023399 84.881584 41.040009 164.340668 42.034786 85.233864 43.018208 23.202784 43.041058 33.872971 44.049637 58.932983 52.018826 111.2519 55.029793 36.821293 56.050026 23.317223 57.05698 154.853561 58.065498 1370.930542 58.074249 15.31168 59.049622 56.346542 67.029594 87.565598 68.013229 53.870407 69.045685 46.446911 70.064987 46.504105 79.029709 554.789307 81.045731 47.631828 81.069473 17.083113 83.051178 25.184908 91.055 100.798592 94.040108 452.629608 103.053986 31.607809 105.046486 76.189796 106.040047 755.951599 106.051941 61.790211 109.046402 144.097855 110.03566 131.494324 110.04789 45.208294 111.045692 34.6716 111.060104 124.829155 118.039719 71.258804 119.048988 53.813435 123.059174 42.657864 123.066437 30.61784 123.079224 10.656805 129.045898 37.885105 133.0401 16.409227 133.051239 1315.839355 135.047089 28.246735 135.066345 90.752831 137.04155 26.799761 138.031708 30.855406 139.055222 232.454849 146.055435 44.060272 149.076019 132.985779 151.056564 17.783291 151.062103 82.514488 152.050339 15.622372 159.068039 29.869236 160.050797 63.735302 160.061661 953.352722 160.071869 14.483143 161.032761 22.206038 161.045837 29720.625 161.054306 40.820297 161.066498 16.740549 161.644867 14.623827 161.907272 19.819321 161.946777 15.632198 161.990005 15.528773 162.027863 13.848548 162.058426 17.853571 162.19899 15.847309 162.468857 10.124852 163.062729 190.143784 163.075577 13.143152 177.070786 200.375351 179.055771 39.560589 187.052658 12.165354 187.060837 785.309021 189.078339 31.128098 194.097565 224.273483 196.112473 60.546856 200.069275 16.045141 201.072571 24.963182 201.077927 70.442703 202.085617 83.893471 218.103561 1788.385254 299.093964 1750.861694 299.110535 15.015352 300.107361 64.161057 339.124573 78.067123 339.130707 30.286041 356.150452 949.608276 END IONS BEGIN IONS TITLE=CCMSLIB00016266735 PEPMASS=303.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neticonazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOc1ccccc1C(=CSC)n1ccnc1 INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3 INCHIAUX=VWOIKFDZQQLJBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266735 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266735 SCANS=2812 30.676804 26.024172 37.00769 76.425041 39.023453 488.01535 39.028446 52.550079 41.039352 1699.893677 43.054966 2458.934814 43.059742 82.655159 44.979519 93.12117 46.039936 10.395609 55.054966 82.705856 57.98769 43.209465 58.995388 886.81073 61.011158 3328.823486 61.01783 77.499161 63.006149 21.017208 69.044876 9172.581055 69.054153 111.241051 70.042366 45.713226 70.773369 10.182908 71.084816 108.750374 77.03746 151.431793 78.047302 161.252762 81.069458 32.813705 89.039162 105.693153 90.046761 390.682404 91.054527 2263.199219 91.063461 29.483339 93.069221 147.210831 103.054207 1777.303101 105.036476 46.301674 105.077339 29.944361 107.04995 297.257324 109.010941 108.034943 113.105476 20.8071 115.054298 292.289551 117.070267 525.389343 118.041336 3136.738281 118.049744 45.645573 118.054863 57.809029 121.010864 1396.993164 121.020302 44.737526 122.010956 38.222794 129.069763 56.517345 130.079773 28.290817 131.042587 55.324608 131.049591 1298.153931 131.08432 87.385414 133.066605 31.982113 134.020508 53.295357 135.027222 201.63533 137.042007 12245.771484 137.053635 117.16066 139.036774 58.414501 144.056946 380.808044 144.093384 32.387684 147.026505 35.190342 149.004807 476.074951 151.057266 89.136009 159.080765 69.05616 164.027802 55.426105 165.036804 1883.753174 187.112396 553.511902 207.120056 132.958923 303.148041 64.565163 END IONS BEGIN IONS TITLE=CCMSLIB00016266736 PEPMASS=294.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=acetaminosalol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 INCHI=InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17) INCHIAUX=TWIIVLKQFJBFPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266736 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266736 SCANS=2813 79.0224 56.808201 95.08503 37.006039 109.103012 30.77622 123.081604 60.860752 END IONS BEGIN IONS TITLE=CCMSLIB00016266737 PEPMASS=451.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NGA55684FK [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1 INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35) INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266737 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266737 SCANS=2814 29.865309 11.0 69.066986 109.0 137.496536 11.0 145.120697 11.0 230.89769 11.0 452.414795 38.0 541.670593 11.0 810.915039 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266738 PEPMASS=469.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NGA55684FK [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1 INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35) INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266738 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266738 SCANS=2815 55.055309 266.262451 67.056076 98.361282 69.070427 1221.31897 90.047386 234.646423 105.035027 122.52137 111.116257 480.339844 149.022949 214.872772 179.082642 148.783234 181.096771 98.673805 183.112701 93.957756 193.100845 224.135559 195.117615 286.406677 207.115173 263.322601 221.136032 82.367096 236.157104 1502.852051 251.179474 11071.03125 251.197937 160.134216 284.158813 31.645679 326.20224 102.394997 339.136505 53.576878 341.11795 150.446869 353.152832 461.838898 367.170624 101.131325 372.201111 46.379162 382.151764 156.837601 423.229767 166.225494 451.224457 1831.324097 END IONS BEGIN IONS TITLE=CCMSLIB00016266739 PEPMASS=400.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7491667 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)Nc2cccc3c2Nc2c(cc(F)cc2)CN3)cc1 INCHI=InChI=1S/C20H18FN3O3S/c1-27-15-6-8-16(9-7-15)28(25,26)24-19-4-2-3-18-20(19)23-17-10-5-14(21)11-13(17)12-22-18/h2-11,22-24H,12H2,1H3 INCHIAUX=ANAASBWERXWAPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266739 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266739 SCANS=2816 80.049698 35.207703 81.056023 27.468765 81.069221 15.873127 93.056847 99.563461 93.06871 53.046787 93.071335 11.879596 97.064972 27.947847 106.050995 35.024315 109.060898 15.81 124.054321 42.221207 133.063278 384.452881 133.077362 30.923664 134.071426 521.175903 134.079361 19.633301 135.047134 46.344517 148.054565 47.213062 173.062622 19.282627 184.054871 93.657425 186.072662 33.076157 189.085175 30.829081 201.081146 26.742802 202.086426 38.84721 208.088181 28.160862 209.095917 70.985802 211.066345 399.685791 212.074371 1639.599365 213.082397 2330.996338 213.105087 43.994133 214.076874 79.308517 228.093521 1681.529297 229.089996 13.681611 229.101273 12113.286133 229.117386 29.882589 229.129395 33.319023 229.14856 10.293349 230.116821 31.656946 230.206146 13.425035 END IONS BEGIN IONS TITLE=CCMSLIB00016266740 PEPMASS=381.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=econazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266740 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266740 SCANS=2817 69.044281 1398.746948 81.043762 113.87056 82.053024 175.998352 89.038254 1709.300903 98.999512 412.7211 124.958359 60.943531 124.976349 85.888702 125.015076 43086.363281 125.027275 429.166107 125.262741 27.429636 125.346001 30.671209 125.96862 20.706589 126.052948 25.504114 126.6493 14.073874 127.011856 3643.392578 137.015213 33.998619 193.052734 480.974121 203.037415 71.654144 381.032349 1417.810425 383.028839 812.255798 END IONS BEGIN IONS TITLE=CCMSLIB00016266741 PEPMASS=325.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NS1652 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23) INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266741 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266741 SCANS=2818 43.017593 362.353546 65.038483 1839.247437 81.070923 112.555557 90.033295 1657.21228 92.04879 11047.202148 118.029205 110.414139 120.043777 37231.617188 120.057228 218.08194 120.214371 27.393934 121.527405 15.383837 138.056061 522.437012 140.031174 257.707092 145.0271 233.606064 146.023987 1930.230713 160.037369 290.07074 162.051163 193.292923 188.029434 148.444427 287.06543 181.444473 289.056396 68.515152 1288.376953 10.585858 END IONS BEGIN IONS TITLE=CCMSLIB00016266743 PEPMASS=311.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulfadimethoxine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1 INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266743 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266743 SCANS=2820 43.017609 97.764664 53.038666 184.743469 56.049133 519.208618 57.044109 448.190796 58.028908 436.185181 65.038521 8331.116211 65.046364 70.767212 66.035454 220.101593 67.028824 1030.712891 68.012146 171.6362 69.007179 184.861694 69.045074 233.925049 70.028313 75.772629 72.044662 893.577393 80.049232 2115.343018 81.04409 235.813736 82.028694 841.981323 84.031609 298.401367 86.023514 232.067276 89.071022 187.139114 92.049141 16789.410156 92.058235 251.251419 92.069618 13.319587 92.127502 22.277046 93.045425 81.069832 94.039658 114.169357 95.023979 82.968895 97.038651 92.145836 98.047562 234.986313 99.055374 559.531067 100.038239 48.925114 108.043945 12701.448242 108.053032 75.983467 108.827904 20.556599 109.040085 143.752106 109.529663 14.093523 110.034477 603.814636 110.058716 175.417801 111.0186 286.361267 111.05407 138.947403 113.033714 185.900589 113.070145 135.047012 118.052422 71.657898 124.015167 69.586609 124.050804 540.58905 125.058098 948.366638 126.067451 329.267975 127.049667 548.650208 133.0634 52.30336 139.038239 178.023926 141.05365 1412.510986 145.06192 91.771515 154.060944 1445.071899 156.010941 3947.558594 156.076706 11004.574219 156.222198 49.992733 157.067062 34.468281 172.051468 104.065041 173.058228 807.96759 175.073654 46.21645 201.07724 46.929428 215.090668 91.747086 218.024109 752.771667 218.045227 70.797173 230.080658 519.010132 245.103241 1343.605103 247.125183 58.526306 311.080994 723.754822 END IONS BEGIN IONS TITLE=CCMSLIB00016266744 PEPMASS=272.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=acetaminosalol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 INCHI=InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17) INCHIAUX=TWIIVLKQFJBFPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266744 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266744 SCANS=2821 43.017639 895.905579 55.054192 47.17931 65.03833 5094.852539 65.046471 60.237217 80.04834 100.652206 81.059441 52.986813 82.064705 597.059387 83.046768 73.72963 92.049225 1692.717773 93.021553 71.614746 93.033104 5038.575684 109.051338 405.294739 109.970398 14.316337 110.059525 15156.5625 110.07106 255.01889 110.288315 22.382172 110.690392 23.104052 110.848221 36.01088 111.041924 70.618385 121.027954 5428.649902 121.038124 770.978149 134.060333 305.803864 152.070496 7652.154785 152.088013 14.28815 152.665833 25.777433 153.381912 10.77352 END IONS BEGIN IONS TITLE=CCMSLIB00016266745 PEPMASS=335.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2W88J8M5VR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC=C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H34O3/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h4,13-19,22-24H,5-11H2,1-3H3 INCHIAUX=MBRMDGSBOOLIGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266745 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266745 SCANS=2822 69.069298 97.512398 81.068779 77.397728 123.079849 42.80098 123.113396 21.455242 END IONS BEGIN IONS TITLE=CCMSLIB00016266746 PEPMASS=317.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=398473-34-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1c(CN2CCCCC2)ccc(OCCCN2CCCCC2)c1 INCHI=InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2 INCHIAUX=PTKHFRNHJULJKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266746 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266746 SCANS=2823 42.03344 126.866982 44.049557 90.17186 55.054005 222.703003 56.04958 187.905823 70.0644 421.900665 84.080086 820.102966 91.054222 479.307037 98.074913 68.784981 98.09626 7703.001465 98.10305 46.24892 98.753815 15.46148 126.127304 5889.787598 140.10907 73.204758 147.079559 167.926376 317.259277 96.672623 END IONS BEGIN IONS TITLE=CCMSLIB00016266747 PEPMASS=442.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=109002-91-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCCN(CCOC(C)=O)C(=O)C1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1 INCHI=InChI=1S/C24H31N3O5/c1-15(28)31-9-7-27(8-10-32-16(2)29)24(30)18-11-20-19-5-4-6-21-23(19)17(13-25-21)12-22(20)26(3)14-18/h4-6,13,18,20,22,25H,7-12,14H2,1-3H3 INCHIAUX=LXWNLFQDQZPCPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266747 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266747 SCANS=2824 42.033752 23.497925 43.017906 413.644836 44.049416 1095.375732 56.048916 271.128113 70.064751 455.223358 72.044487 96.217812 82.064247 222.822678 87.044174 4650.82666 87.050514 71.126801 87.05497 80.256073 88.075569 171.710342 98.057915 79.676498 114.055328 289.780182 130.064285 135.739914 130.087128 256.177124 132.06543 322.083679 142.085632 88.26194 143.074814 126.22879 144.080444 648.279541 148.096344 151.448746 153.05629 54.166451 153.068985 56.049145 154.064453 1164.893799 156.081467 297.087097 160.093842 75.703308 165.069214 243.346191 167.07225 443.481415 167.08429 201.228928 168.079956 1870.672241 168.089844 98.923264 170.097916 176.324829 180.081253 450.043091 180.920547 19.146681 182.083298 29.581385 182.096451 948.999512 184.09848 482.503479 184.112366 128.686905 186.11084 121.38179 190.108276 265.994141 191.070511 97.18988 193.088638 112.35537 194.096283 2568.557861 196.077637 52.240318 196.112045 218.327728 197.107086 1053.367432 202.107788 265.911774 207.091415 152.602158 208.074997 568.000549 210.091309 1128.265259 210.116272 49.816315 211.122696 137.265564 222.091202 272.280121 222.115982 153.931137 223.126831 259.945862 225.099152 11.074093 225.138702 6179.521484 226.153992 82.361206 226.997696 13.303936 228.126663 87.570007 235.122421 418.30658 235.133942 71.471901 238.109467 649.636108 253.133423 10819.378906 253.151611 125.350967 309.161835 59.66143 337.155548 106.100441 382.213257 563.920837 399.191498 64.461678 440.219574 125.789223 442.136963 47.366207 442.214233 144.405807 442.234039 11834.313477 442.257568 166.980911 442.427643 13.970158 END IONS BEGIN IONS TITLE=CCMSLIB00016266748 PEPMASS=340.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=papaverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266748 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266748 SCANS=2825 32.805565 11.0 51.023132 167.935455 55.016979 105.311279 77.037994 1498.560791 95.048798 2443.033203 102.046715 351.325012 103.053612 1075.126831 105.032822 137.360489 105.069649 121.035477 107.048851 690.909851 114.046051 210.101624 115.054344 2196.020996 116.048172 446.007324 117.056938 151.272614 117.06794 114.340355 118.064095 219.566956 121.065536 336.179932 123.044212 3607.003174 127.043106 240.657349 127.055763 118.810486 128.025635 150.859695 128.049301 2564.771484 128.064377 156.017868 129.07309 10.362097 130.039597 103.879837 130.065201 1209.304199 131.049881 1070.944092 133.028839 412.449097 133.065643 262.601257 135.04425 384.704041 138.068146 245.580688 140.049591 1159.141357 142.065094 1009.525757 144.044312 730.534668 144.059128 169.433472 146.059357 428.479065 148.051636 624.863831 148.085754 95.725792 151.075439 246.561096 155.037689 203.340363 155.073639 158.245132 156.043945 2638.925049 157.088577 272.221802 158.060196 3588.305908 160.051056 601.151794 161.081955 77.43145 170.060043 812.910095 171.067856 13344.527344 171.083633 158.709915 172.039764 369.952515 172.082779 164.952866 172.091232 64.981461 172.993912 16.34516 174.055695 819.456665 174.091385 299.770203 175.075577 749.877441 186.055252 1054.079224 187.062714 2266.326904 187.08194 85.292747 189.078995 494.555756 189.087265 119.759666 192.08078 62.154041 196.074646 63.571751 202.086563 40109.285156 202.105011 178.204849 202.891968 10.637903 203.078491 72.895172 203.681824 19.155642 218.082626 96.964523 221.081924 37.881435 222.09256 112.930649 233.120895 58.898373 241.111801 320.647522 249.118057 289.084686 252.100815 461.276428 264.102905 546.417053 266.115692 375.457336 279.127045 435.716187 280.098358 244.260468 282.113373 521.365356 292.096985 275.847565 294.11026 364.728302 295.121002 2888.3125 296.128448 7217.29248 296.14801 67.759666 307.121429 499.297516 308.091553 310.272614 309.132355 391.045715 310.10675 1526.435547 324.123169 31593.988281 324.146912 308.214874 325.11264 121.747551 325.883057 17.069351 326.296112 15.431448 326.355713 35.964523 340.123138 154.634705 340.135651 163.962921 340.154755 43407.484375 341.181488 52.739532 342.003357 35.120167 342.48172 34.793545 END IONS BEGIN IONS TITLE=CCMSLIB00016266749 PEPMASS=273.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimethisoquin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc2ccccc2c(OCCN(C)C)n1 INCHI=InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3 INCHIAUX=XNMYNYSCEJBRPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266749 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266749 SCANS=2826 39.023026 129.208694 42.03371 1691.407227 44.049477 2222.65332 44.055115 45.228432 56.049206 1185.440186 57.057541 1623.335083 70.064774 4996.525879 70.070259 151.351471 70.075203 53.114212 71.068634 166.534729 71.074623 75.206688 72.062065 77.842216 72.07135 154.996109 72.080757 68760.21875 72.090698 1186.567749 72.215134 35.281788 72.327545 160.948425 72.332054 176.133667 72.518951 21.681429 72.527626 29.782082 72.672668 19.654482 72.797676 38.843235 73.078056 168.917038 73.090004 21.516846 73.23912 14.484512 142.065002 16.340363 228.138016 38.252892 1123.337524 40.980518 END IONS BEGIN IONS TITLE=CCMSLIB00016266750 PEPMASS=332.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-(3-Chlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid methyl ester [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C13H9ClF3N3O2/c1-22-11(21)9-6-18-12(20-10(9)13(15,16)17)19-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,18,19,20) INCHIAUX=IMRYYHVTBCTRRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266750 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266750 SCANS=2827 51.022934 130.315033 60.043854 509.806244 68.993561 149.204163 110.020775 134.356476 110.998894 1666.625854 112.996078 84.411392 120.005508 274.642517 129.009521 171.030029 137.002838 327.582092 137.009293 125.225174 139.005524 937.294617 150.010086 325.592041 152.00563 62.328499 152.013123 134.809311 162.010635 187.381378 163.990921 150.54921 166.03894 231.655975 183.012573 207.643524 186.046463 243.959579 187.986053 124.341972 189.019897 98.288078 195.032211 58.013474 214.040543 1189.138916 220.005585 79.918129 229.06633 201.069412 229.997757 350.866272 234.047302 1059.162842 237.053146 178.969971 242.036865 382.280762 244.027679 886.283447 249.009491 174.847687 252.014587 194.127243 252.996994 123.86116 254.99559 119.614532 262.042114 1633.479492 264.034027 1338.707642 265.046326 133.973053 272.018951 533.080811 273.001373 172.730057 280.008484 175.847687 296.002228 106.671501 297.009674 490.051056 300.014404 4225.905762 300.035828 58.836262 312.035492 463.364838 332.040985 1853.613159 END IONS BEGIN IONS TITLE=CCMSLIB00016266751 PEPMASS=380.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Merafloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1 INCHI=InChI=1S/C19H23F2N3O3/c1-3-22-8-11-5-6-24(9-11)17-14(20)7-12-16(15(17)21)23(4-2)10-13(18(12)25)19(26)27/h7,10-11,22H,3-6,8-9H2,1-2H3,(H,26,27) INCHIAUX=BAYYCLWCHFVRLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266751 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266751 SCANS=2828 35.999939 58.396915 41.632038 37.768661 44.049599 81.505157 53.039188 133.684021 55.054173 2795.506836 56.049217 77.33062 57.069748 141.984314 58.064743 6915.916016 58.07111 161.198257 58.073555 74.951973 58.782429 18.714214 67.053658 267.372498 82.06562 130.455429 84.081779 120.540985 86.098602 102.300812 98.096298 184.977707 110.096634 348.530731 112.111549 1425.73584 153.042236 121.96759 178.035324 99.648468 181.032425 58.051373 182.041687 148.217026 191.073273 373.61731 195.071701 102.309738 197.050888 108.649452 204.067978 56.056946 206.037338 66.059738 207.037567 92.176643 207.089645 56.181049 208.056015 287.509766 208.096237 83.783005 209.052078 1353.928345 209.066055 61.023296 215.063873 62.079868 219.094299 192.63443 225.081924 320.218628 225.101028 39.808777 226.111786 63.06749 229.074677 87.652168 229.083939 85.184235 231.089798 181.977478 231.095963 62.59053 234.093597 168.432861 235.066406 316.219421 237.083099 4417.242676 237.10051 133.401443 238.084076 120.688461 243.096298 143.045868 245.087463 45.367405 251.060074 109.045959 251.097626 61.693562 257.107147 138.596588 259.124512 770.833984 262.089905 1540.536743 262.103333 37.967777 263.062531 996.830261 267.132416 70.244362 271.125244 160.024094 276.10791 40.470707 277.113678 446.928162 279.128571 607.616089 279.131653 154.910049 281.071381 48.516743 285.105804 61.924084 289.080383 115.217979 289.112701 92.146698 291.13031 10148.007812 292.192017 23.237064 293.189789 26.949362 296.174042 42.516605 300.132874 13.073195 303.093353 100.626854 305.112793 82.333626 308.156677 139.083633 316.180176 500.57132 317.1091 134.801285 335.122284 442.522125 336.179657 300.719177 336.187714 4775.968262 336.20694 88.58905 342.164185 85.24514 362.167358 5130.291504 362.194183 60.632717 380.177887 652.000671 END IONS BEGIN IONS TITLE=CCMSLIB00016266752 PEPMASS=509.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159907 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C=CC(=O)N2CCN(CC3CCn4c(nc5ccccc54)S3)CC2)cc(OC)c1OC INCHI=InChI=1S/C27H32N4O4S/c1-33-23-16-19(17-24(34-2)26(23)35-3)8-9-25(32)30-14-12-29(13-15-30)18-20-10-11-31-22-7-5-4-6-21(22)28-27(31)36-20/h4-9,16-17,20H,10-15,18H2,1-3H3 INCHIAUX=LVEFUEVTZVDIHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266752 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266752 SCANS=2829 43.016735 23.097483 55.057331 123.02037 56.049053 182.625336 71.060074 77.793205 83.057999 35.224831 84.080276 104.252808 85.011246 118.874649 85.07618 115.910721 91.054161 223.977295 96.080307 125.791222 97.075493 626.990417 99.092552 89.496002 102.046448 136.002609 103.053848 65.087013 105.067375 124.397942 107.04937 123.346825 110.081299 56.745613 111.089966 107.507401 111.103874 27.299616 118.041222 170.085373 119.049423 266.582031 119.060196 361.036255 130.041458 333.995117 130.064453 89.194321 131.064087 188.202362 133.028442 35.989357 133.066772 185.102097 135.044327 344.523712 137.107269 43.685669 139.122406 2198.88208 139.132538 40.899681 146.033844 37.561874 147.044266 1336.767944 149.060104 199.593338 151.031357 151.825165 157.077621 157.877319 158.036835 39.157471 159.044128 55.286903 159.08725 32.281193 159.093887 66.22876 160.052567 328.365845 161.015839 126.749794 162.058731 17.360476 162.067459 1952.063721 163.03894 949.185425 163.074463 319.771515 165.090576 160.833572 169.075485 207.227753 171.092834 62.370232 174.031708 276.016724 175.036606 32.055447 175.040192 857.625732 177.055313 190.896255 178.061325 1673.079224 178.09169 35.451328 181.087204 25.471603 185.109421 56.338013 188.046219 115.860176 189.055664 269.905579 190.062576 5696.151855 191.034943 931.962646 193.086761 3257.871826 203.063828 3953.958252 203.078781 56.535599 204.070343 95.409286 205.057968 67.852394 205.076691 85.627113 206.057663 1696.403687 206.084274 19.266281 220.923355 21.462961 221.0811 35318.898438 221.092941 46.233742 221.098892 206.67897 221.106781 10.576713 221.845276 19.177715 222.283615 32.503765 222.304321 15.88794 222.322754 17.939627 222.350845 37.065292 222.676361 20.170233 223.139694 29.002569 223.55365 15.198793 255.159775 918.946411 289.148407 10491.207031 289.171417 53.420677 290.161713 53.239639 291.157898 13.741862 291.262268 28.473982 291.726166 19.559248 315.130188 103.745003 359.199463 280.400848 360.196411 84.341499 475.232544 27.323887 476.235596 28.426817 509.221863 1042.03772 509.243347 51.186562 510.217194 30.725237 END IONS BEGIN IONS TITLE=CCMSLIB00016266753 PEPMASS=421.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ocaperidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1 INCHI=InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3 INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266753 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266753 SCANS=2830 92.048843 1744.802246 96.080795 42.531368 110.061165 365.063416 133.075974 1987.591431 134.089264 69.110542 135.053757 83.299812 173.107285 126.776688 201.10231 6343.816895 201.121323 16.326481 421.202911 238.784134 END IONS BEGIN IONS TITLE=CCMSLIB00016266754 PEPMASS=417.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JNJ-39393406 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)CCn1nc(Nc2cc3c(cc2)OC(F)(F)O3)nc1-c1ccncc1 INCHI=InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25) INCHIAUX=IURMHZBQEYNQOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266754 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266754 SCANS=2831 44.049274 307.554565 46.065109 1336.732056 55.017719 3264.494385 58.028248 172.405899 58.064091 111.349251 70.063225 62.102581 72.043968 9515.304688 72.051575 110.084549 72.080643 1000.674744 72.794975 42.158699 72.907425 13.115899 80.049362 171.176376 90.033569 52.680073 92.049942 118.169312 100.075272 15945.171875 100.084198 51.187775 100.090866 148.33284 100.888031 26.272106 105.044319 787.96875 106.029755 87.171028 106.05545 137.808243 106.064384 378.212677 117.043747 49.43977 118.051376 394.861633 120.05619 229.490875 148.052032 71.924309 160.051544 129.586685 172.018188 39.807262 196.080338 51.406147 197.017059 92.392006 198.024292 636.652039 224.091263 62.223606 226.04184 464.308228 298.079681 140.991516 318.068054 56.253151 318.079651 14594.960938 318.094269 177.14798 318.101471 33.083679 318.137207 27.059908 319.897583 25.153616 320.188599 20.693628 330.078674 420.419495 349.131836 63.197926 354.101074 53.671028 372.089661 2121.363037 373.103882 15.038041 377.138428 15.377508 397.139893 53.833504 417.148926 831.245789 END IONS BEGIN IONS TITLE=CCMSLIB00016266755 PEPMASS=519.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Setipafant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(NC(=O)N2CCc3c(C2)sc2c3C(c3ccccc3Cl)=NCc3nnc(C)n-23)cc1 INCHI=InChI=1S/C26H23ClN6O2S/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(34)29-16-7-9-17(35-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,34) INCHIAUX=DDJKTQDAEYPACV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266755 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266755 SCANS=2832 42.033611 19.436449 93.057518 246.86792 96.055397 152.520172 98.070305 57.853241 112.020523 319.369446 117.056229 44.634476 121.07621 56.338287 122.059891 164.014969 123.08075 28.567795 126.037018 64.541954 137.027023 25.7209 138.009125 138.623062 138.037857 77.244919 150.035934 155.875946 231.068146 111.572197 231.07605 16.052671 233.084869 49.254768 236.052002 35.946487 245.074417 59.224926 248.105087 160.25676 259.024841 34.994217 259.073517 188.496689 260.027344 46.738277 268.07608 36.919624 277.078766 35.485989 283.075684 30.75635 285.090576 63.555462 287.040497 29.739408 293.084351 134.869385 295.071381 16.173002 300.129181 53.68137 301.131622 117.193581 302.141541 230.480621 305.08429 162.780991 306.092438 227.793488 309.093628 72.579086 311.087341 52.033459 316.071594 24.128586 317.087952 67.46904 318.093964 120.960991 324.091553 50.379936 324.103821 20.955345 327.046326 20.054405 327.050629 25.412321 328.054138 203.336761 333.104126 16.156376 334.115082 180.838623 336.098419 136.607758 336.10379 236.713821 338.101868 50.826923 340.071716 25.500271 341.061188 1810.663452 341.078979 85.610687 342.056732 78.958008 342.070892 157.79303 343.056641 57.070194 353.063049 348.594849 361.094452 17.776628 368.067352 67.112091 368.074005 313.483917 368.080627 36.847855 370.065735 83.174118 370.088531 3102.92334 372.107422 26.646801 372.113861 43.942772 396.069122 229.495667 465.111145 38.499496 519.12854 14.892333 519.136963 2186.719238 519.162781 40.263008 520.130981 77.901093 END IONS BEGIN IONS TITLE=CCMSLIB00016266756 PEPMASS=571.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5689426 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1 INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266756 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266756 SCANS=2833 121.062889 39.077911 143.046997 34.285629 199.074295 45.374512 248.115494 47.830887 263.103302 71.087753 264.112274 311.101532 293.102509 36.736252 307.0914 105.866096 307.096649 76.81987 308.102386 149.668427 308.109619 25.48209 340.100342 42.318562 340.110291 285.77356 341.081512 146.719543 356.139862 219.047073 384.098572 373.451385 385.062225 26.471535 386.07843 308.761597 448.132477 253.776337 449.126862 48.69183 492.116699 184.969299 492.123383 641.676514 571.109558 694.657227 END IONS BEGIN IONS TITLE=CCMSLIB00016266757 PEPMASS=531.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5689426 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1 INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266757 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266757 SCANS=2834 71.050034 81.0 93.033524 117.0 109.063148 107.0 138.064056 89.0 161.059845 78.0 291.081268 65.0 307.179901 36.0 397.644165 11.0 416.952698 11.0 500.899139 11.0 501.166321 103.0 503.405029 11.0 697.105225 11.0 1015.653259 21.0 1049.710083 11.0 1143.238647 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266758 PEPMASS=549.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5689426 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1 INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266758 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266758 SCANS=2835 55.017334 89.14695 77.0383 900.137817 79.053436 77.762199 91.053619 1510.158569 93.069092 2061.362549 95.047295 65.842247 103.053841 2127.917236 105.070038 512.089966 107.04966 125.708473 115.054153 190.178284 117.069862 480.411987 119.084686 184.335297 120.05687 83.546234 121.033455 26.094692 121.056206 78.74736 121.064499 32745.197266 121.076851 55.579082 121.892921 20.807173 122.229706 18.22257 122.864975 30.64521 127.054214 122.384331 128.064743 164.208435 129.069427 1610.571533 131.085068 291.732941 133.06456 317.199554 133.068848 32.027996 147.0811 148.808334 157.064468 1601.795044 157.077713 21.976427 158.073212 57.946091 159.079712 1120.947266 175.075256 1373.086182 175.092316 27.783226 176.0867 64.125175 208.092728 13.228212 219.117584 38.934998 233.134232 56.129318 237.124374 219.489716 261.127899 343.01004 263.104523 96.683716 263.112701 81.800575 268.106506 105.502151 279.137634 308.962128 301.089539 79.028755 325.0914 43.898579 343.094177 114.431389 343.101776 116.290535 END IONS BEGIN IONS TITLE=CCMSLIB00016266759 PEPMASS=566.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5689426 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1 INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266759 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266759 SCANS=2836 93.069756 270.806 93.074432 55.014366 121.064293 2584.692383 157.065094 120.520882 160.08374 88.115402 279.137482 79.628197 END IONS BEGIN IONS TITLE=CCMSLIB00016266760 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=102271-49-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O INCHI=InChI=1S/C19H26O3/c1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6/h9-11,20H,7-8H2,1-6H3 INCHIAUX=DFPYHQJPGCODSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266760 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266760 SCANS=2837 37.006313 83.240585 39.023045 324.64389 41.03846 1004.391479 57.069736 6430.647949 57.076637 98.942795 69.033325 469.410339 77.037872 237.992355 79.053917 166.650055 91.05426 1509.375732 95.049026 711.594788 95.05619 96.053497 104.061745 75.945122 107.048882 1813.347656 115.0541 880.775574 117.069771 2977.724365 117.08342 48.279037 119.049843 186.127655 119.085403 545.915466 121.028496 248.115158 121.063805 227.909088 123.043785 1276.478638 127.053978 1809.309692 128.062836 127.637085 131.048035 238.884674 135.080704 118.496025 144.055435 192.492844 145.04393 18.39768 145.06488 6582.118164 145.074615 58.827122 147.045563 131.329025 147.080307 1682.824585 149.059067 469.052399 155.059631 529.69397 163.075439 1230.974731 173.060013 1929.485474 191.070312 11314.538086 231.101212 61.416687 247.132446 247.660126 END IONS BEGIN IONS TITLE=CCMSLIB00016266761 PEPMASS=387.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OLODATEROL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1 INCHI=InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26) INCHIAUX=COUYJEVMBVSIHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266761 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266761 SCANS=2838 55.054295 3434.081787 77.038162 1008.338684 79.05471 799.838623 91.054184 4683.741211 93.069084 884.700745 94.028687 89.242432 94.041473 985.479431 103.055069 99.59848 105.070061 875.14917 106.023361 102.757568 106.065186 1297.944824 107.048714 474.166809 108.044128 479.117798 109.06472 2610.675049 116.051247 162.209625 117.068756 40.388859 120.056053 170.689423 121.045349 33.563141 121.064804 60788.542969 121.079285 534.429504 121.962219 51.760101 123.170952 10.760101 132.043289 691.954651 133.027985 219.007599 134.034195 216.745026 134.059967 9336.642578 135.079971 5303.397461 135.089706 290.742493 138.054581 131.643951 148.038864 348.035461 162.055038 10587.392578 162.072266 172.901581 163.099487 113.765167 163.111832 20548.316406 163.12677 104.732361 163.596527 32.242432 163.98082 14.638885 164.033691 1319.889038 189.066559 158.57074 190.050247 7635.507324 207.076706 16887.224609 207.095245 188.863708 208.061752 33.989872 225.088272 226.047318 END IONS BEGIN IONS TITLE=CCMSLIB00016266762 PEPMASS=369.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162821 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(NCC2CC2)c(C)c(Nc2c(Cl)cc(C)c3nccnc23)n1 INCHI=InChI=1S/C19H21ClN6/c1-10-8-14(20)16(17-15(10)21-6-7-22-17)26-19-11(2)18(24-12(3)25-19)23-9-13-4-5-13/h6-8,13H,4-5,9H2,1-3H3,(H2,23,24,25,26) INCHIAUX=HLAAXYKFIWDCCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266762 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266762 SCANS=2839 37.009655 49.172188 39.024033 91.518028 42.034332 124.933167 43.028568 55.988571 49.175335 37.978096 51.02293 44.413662 53.012424 35.778278 53.038761 281.789551 55.054489 4167.684082 55.060596 171.524658 56.049252 122.492943 59.060623 668.411926 59.064465 28.243126 68.048981 157.232452 70.065186 70.073097 71.060257 103.741592 72.080322 95.017868 77.038704 152.287216 79.054947 99.055054 80.049164 196.981598 81.044708 933.277466 81.070099 34.850258 82.067184 130.760925 84.054848 71.903915 91.054474 55.854324 92.049057 41.908569 93.044388 80.387856 93.057976 67.186577 93.070717 32.145321 94.064392 73.554047 96.055626 44.591167 97.074738 37.318615 105.045845 70.219177 107.061043 184.705505 108.081047 287.230591 113.107262 199.137436 113.11187 43.870373 117.057449 33.017891 118.063934 130.184464 119.060326 72.959419 122.069839 35.832382 123.079933 42.901966 130.03981 38.283092 131.060242 36.691349 135.09166 133.389771 138.011993 40.486301 138.102295 27.867229 142.053009 91.426712 143.060455 174.823807 158.071091 177.592377 178.029114 223.19075 185.082977 85.998596 191.036346 100.348297 194.048218 95.886429 194.072952 36.609207 196.088242 34.352535 204.033112 158.263885 206.029449 29.764736 209.09317 68.446762 211.099106 271.812469 216.034073 46.547482 219.042679 173.916336 221.08345 175.803375 222.087097 218.274017 222.094131 34.167122 223.097565 59.405685 225.111435 26.712635 230.049286 70.939018 232.06514 127.711258 234.062973 35.466259 234.104538 35.380699 236.092545 81.364365 237.100677 599.384766 237.112244 106.575294 238.096558 35.758862 238.108597 1388.268433 242.036682 46.202557 244.063446 1015.281494 246.057846 147.566895 246.102646 31.901119 247.110153 286.742004 248.118256 129.815903 249.125427 44.117512 250.109085 200.553345 255.043365 41.105015 256.049042 130.397552 257.05838 1538.330811 258.047821 79.587624 260.103943 57.329388 261.113647 138.538681 264.111816 36.419189 265.14563 52.230476 270.065704 425.852112 275.128265 1253.01416 275.143066 99.868744 276.135345 1380.944702 276.142395 70.910355 277.120483 191.162888 277.132019 31.066971 279.135315 1980.089111 280.130707 107.625633 282.079346 133.781662 283.086304 155.76828 291.135773 54.659134 292.137848 47.866943 292.142487 99.746819 292.155609 1072.240967 293.161346 67.628403 305.151794 130.52301 305.162048 32.202011 311.097473 30.896292 311.105255 1527.221313 315.10144 29.479221 315.111542 3317.858154 315.12323 90.279015 315.134735 30.611761 316.105347 36.29282 317.109375 419.72876 319.165009 45.643082 327.112122 198.869629 328.134552 100.973106 333.182007 4623.944336 333.235992 27.104452 334.176819 121.870018 334.193054 83.012138 341.127106 357.115814 369.13739 92.145531 369.158905 13637.991211 369.175507 41.113663 369.183014 168.103043 END IONS BEGIN IONS TITLE=CCMSLIB00016266763 PEPMASS=352.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=benfluorex [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1 INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266763 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266763 SCANS=2840 39.02301 29.062035 41.039818 41.541756 42.033825 22.450579 43.778702 21.719406 44.049847 2982.405518 44.055557 76.309181 51.023125 219.388641 51.027855 76.51339 72.867149 32.849934 77.03875 9193.253906 77.044899 236.96817 77.047371 49.040428 78.004799 14.163274 78.083176 19.404491 95.049324 389.23233 97.741325 41.143639 99.376953 21.665594 104.988739 41.604752 105.02594 53.51112 105.033386 28286.271484 105.044968 547.456299 105.56366 17.802467 105.705688 17.388304 105.72731 25.979668 105.736992 15.118405 105.934059 26.161697 106.362465 10.934211 107.366989 19.563738 109.044914 1287.951782 109.051903 72.619667 109.063339 47.752537 139.034729 261.255524 147.033722 72.886429 147.060059 71.772171 149.059677 10048.060547 149.073929 85.252792 149.804703 27.327612 159.041443 26829.664062 159.054459 170.882034 159.407883 11.181584 159.598312 12.969934 159.628372 12.653013 159.959152 21.868311 160.597229 10.660058 160.765152 31.560274 167.063248 45.370628 187.073013 2809.879883 190.101303 44.195328 210.107941 152.577988 210.116394 58.741356 213.086838 58.448978 230.096771 29.286751 230.105881 67.343933 230.115234 8189.699707 230.129898 33.412239 230.139542 58.151432 231.127808 55.269028 231.14119 17.649746 353.156067 31.731459 END IONS BEGIN IONS TITLE=CCMSLIB00016266764 PEPMASS=333.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160580 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccn2)c1 INCHI=InChI=1S/C17H17ClN2OS/c1-12(2)8-10-21-16-11-13(6-7-14(16)18)20-17(22)15-5-3-4-9-19-15/h3-9,11H,10H2,1-2H3,(H,20,22) INCHIAUX=ATOASOXTJPQIDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266764 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266764 SCANS=2841 37.007374 133.707687 39.023193 1046.615356 41.03896 1753.359009 51.022919 1075.491943 52.578625 10.186247 63.02298 635.830505 68.057709 118.166199 69.069786 5005.475098 72.984154 1565.394775 78.033676 16564.052734 78.55349 14.882517 91.016754 1271.040771 94.038498 69.403954 98.999664 13635.960938 100.99707 556.248901 105.045532 3560.663086 105.052879 74.234962 122.005592 6935.900879 126.994431 1667.348633 155.00119 703.407532 157.320694 10.186247 167.063538 77.833801 230.027191 107.78508 231.031982 30512.585938 231.058685 183.282211 231.068069 61.939865 284.073334 81.991371 END IONS BEGIN IONS TITLE=CCMSLIB00016266765 PEPMASS=270.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ritodrine [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3 INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266765 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266765 SCANS=2842 58.922733 11.0 79.275696 11.0 105.030342 12.0 180.892319 20.0 214.894669 11.0 256.178833 11.0 291.904388 20.0 320.714905 11.0 331.137726 11.0 338.934113 11.0 400.814056 11.0 507.876434 11.0 558.608337 11.0 568.945557 11.0 587.054443 11.0 633.085938 11.0 713.732849 11.0 936.542175 11.0 1003.807068 11.0 1256.288574 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266766 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ritodrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3 INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266766 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266766 SCANS=2843 43.01778 729.902344 51.023026 629.491516 55.018017 425.24411 56.049732 275.660736 57.034153 151.388199 65.040337 370.938202 77.038666 14993.15918 77.050156 125.316475 77.355339 11.246673 79.053696 1303.614502 81.070511 177.036804 91.05407 9769.258789 91.060249 101.602867 92.930511 20.811699 93.033188 74.465782 93.069885 8357.300781 94.040062 97.928726 95.048958 1075.803589 102.047333 146.715515 103.054123 12607.933594 103.062569 188.205566 105.044289 532.572327 105.069275 4333.781738 105.081131 93.55555 107.048798 1013.063171 109.06395 492.311829 115.053276 434.23407 121.064667 23637.654297 121.076111 148.163528 121.08448 46.552475 131.050644 52.814484 133.064514 2554.032227 135.065201 232.240479 135.072235 68.211243 148.074265 40.166039 150.091339 6500.052734 150.254822 16.127247 151.078796 287.63028 270.1492 696.349915 END IONS BEGIN IONS TITLE=CCMSLIB00016266767 PEPMASS=378.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Morazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3 INCHIAUX=OOGNFQMTGRZRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266767 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266767 SCANS=2844 42.03421 538.02887 43.017735 222.396027 53.038891 945.735535 55.054886 370.953827 56.049618 8819.220703 56.09626 11.746333 60.730785 33.136326 65.038742 6572.116211 66.034325 117.43615 67.040527 369.748047 67.054398 3340.995117 68.062172 7394.887695 70.065353 493.44455 77.03878 1572.958862 80.049614 577.142334 81.033157 1303.004517 82.065056 1054.959839 91.054108 781.83606 92.049454 432.997406 93.033508 5236.53125 94.065201 250.396027 95.050049 285.658325 96.056633 1654.763794 98.059662 606.702332 103.05407 69.68766 104.049065 298.506012 105.042809 107.163506 106.064949 888.213196 107.060173 367.002167 108.043945 536.72522 108.068207 1574.070312 111.043907 637.767029 115.053391 318.897339 117.056961 680.434326 117.069832 290.273956 118.06562 1914.357178 119.059677 625.0224 120.044113 430.947357 128.048782 86.195 128.062424 161.305862 129.069687 542.768738 131.059296 227.092316 132.043686 498.209625 132.080322 650.605713 142.063766 105.880501 143.072678 363.943054 144.044647 92.314499 146.060822 262.140656 146.099045 96.341675 148.075195 722.704468 156.080582 581.751953 158.085251 174.771347 158.09613 775.90509 159.092133 155.129898 160.076416 625.531555 161.070084 247.606125 171.056168 139.519836 172.07666 724.246765 172.098907 115.014671 173.107315 431.638 174.09285 244.018982 184.074463 375.75238 186.079773 794.88916 198.628494 50.675152 199.085709 137.37532 201.069427 60.266178 201.081131 79.939171 201.102341 62034.753906 201.120102 404.672546 201.217834 61.194996 201.516235 44.605907 201.524597 58.509277 202.034637 69.251511 202.312653 12.373166 202.322983 50.373165 202.37941 18.775669 202.471863 31.268335 202.524673 32.5975 291.13208 80.880501 336.18988 105.329163 END IONS BEGIN IONS TITLE=CCMSLIB00016266768 PEPMASS=284.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Solpecainol [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1 INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3 INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266768 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266768 SCANS=2845 25.821589 11.0 40.026638 11.0 63.989479 11.0 71.154945 11.0 88.495819 11.0 131.922318 12.0 166.302383 11.0 166.837524 11.0 173.003845 11.0 201.266861 11.0 203.492218 11.0 203.599777 11.0 232.998047 11.0 370.010986 11.0 407.355713 11.0 415.421539 11.0 427.545105 12.0 435.715637 11.0 446.349365 11.0 472.087555 11.0 484.659943 11.0 527.703308 11.0 532.462036 11.0 559.781921 11.0 585.168518 11.0 587.100098 11.0 609.953857 11.0 658.517334 11.0 722.132507 11.0 743.474915 11.0 766.883789 11.0 847.116272 11.0 964.315002 11.0 987.611084 11.0 1011.285034 11.0 1029.486572 11.0 1289.934082 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266769 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Solpecainol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1 INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3 INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266769 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266769 SCANS=2846 39.023369 245.472183 41.038624 390.824066 42.033844 221.40683 43.054878 39.044594 44.050129 150.021133 50.015057 119.526711 51.022884 543.693054 53.038586 87.657509 55.018345 327.927002 55.055061 101.994087 56.051094 37.02784 57.056995 60.070122 57.862522 28.363182 58.028881 67.072525 58.065243 450.217346 60.044582 127.015808 65.03801 421.614716 67.039871 38.668877 68.049408 28.063162 69.036041 42.715096 70.065369 172.098785 77.038589 13269.876953 77.047432 155.936829 77.126129 12.396596 79.054207 5909.471191 79.066467 55.942837 80.048843 62.539204 84.04628 42.390553 86.059181 105.808884 89.038147 16.130442 91.046356 40.717999 91.054024 7502.925781 91.063446 49.833195 93.034142 159.470581 93.069626 599.08136 95.031761 20.072519 95.048782 2808.46167 95.054695 84.323997 96.854904 19.697788 100.075172 142.636627 102.047379 65.468346 103.005646 44.20974 103.054283 4107.103027 103.063324 142.496811 104.048286 282.181061 105.032677 193.662613 105.044441 560.911499 105.069626 3716.741943 106.936508 49.821087 107.031815 18.571663 107.048927 17633.011719 107.061295 65.713715 107.085876 244.949539 108.10038 16.206593 115.054237 1855.367798 116.061111 246.040649 117.057297 1042.538452 117.069832 491.11441 118.064819 1898.598999 118.070297 17.686283 118.080605 75.421799 118.794403 16.510321 119.048447 83.225121 119.057327 49.921967 119.084984 114.42572 120.035286 13.654193 120.080635 5230.72998 120.090195 41.779327 121.065109 59.651493 127.054909 181.629089 128.061859 1888.562378 128.074417 23.64393 129.062912 40.307926 129.086609 19.131989 130.064972 1209.463379 130.074371 13.519605 131.049911 10.608272 131.08519 256.11734 132.074188 30.338478 132.090881 40.774529 133.05072 16.508207 133.064575 1518.163574 134.097473 38.166546 135.080368 4331.843262 135.089188 64.34903 135.207687 35.428589 136.094879 32.011475 141.0672 60.60907 142.074738 46.348759 143.073151 110.890495 143.084732 906.053528 144.08017 353.378693 145.063416 86.664673 146.096039 1144.250854 150.091278 483.212799 150.102844 17.439842 152.106415 48.811996 155.060165 69.266884 158.097824 159.661407 160.11232 2754.105469 160.127319 23.677967 161.113693 119.819176 162.127823 363.250336 164.106567 228.210403 170.098099 63.897797 172.111389 263.066193 173.111893 24.097679 190.123581 193.590851 190.131454 25.750713 253.145432 22.941154 254.153717 3316.24292 254.168259 83.737083 266.076508 11.967732 266.154266 638.382385 284.164062 624.907043 END IONS BEGIN IONS TITLE=CCMSLIB00016266770 PEPMASS=436.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rabusertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(NC(=O)Nc2c(OCC3CNCCO3)cc(C)c(Br)c2)cn1 INCHI=InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25) INCHIAUX=SYYBDNPGDKKJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266770 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266770 SCANS=2847 21.530573 25.263468 42.034016 181.254166 43.017784 74.634232 44.049904 259.990509 44.055157 91.766998 45.034309 253.763199 52.018124 142.342224 54.034916 88.929001 55.054504 130.418381 56.049503 7674.10498 57.057064 800.920105 62.059113 102.987114 66.033165 592.091187 68.050316 114.890991 70.065765 693.961853 72.044434 164.510117 72.080956 1039.211182 74.060043 2091.96875 75.070641 22.432804 80.049065 285.561859 82.065285 944.906311 86.060066 348.222198 93.044579 5672.389648 98.059998 430.275024 100.075668 9738.892578 100.087242 79.594139 100.094086 65.533188 102.399155 21.063107 110.07122 5681.79248 110.085129 48.758301 111.055 649.549133 123.067772 946.746033 131.072968 534.0625 134.058197 101.965965 136.016708 32.361347 136.050568 11813.643555 136.058304 233.774719 136.16806 16.129103 146.059097 87.498497 146.085266 76.814613 148.076019 165.844177 150.091141 67.799011 160.076797 439.560516 161.074921 63.93972 161.083832 1289.883179 173.965195 17.406635 187.063644 63.563442 191.118561 253.969589 197.988556 41.193504 199.969925 71.591316 199.991425 65.713493 201.965942 80.449913 203.116455 177.601212 209.989716 313.29657 211.972672 130.348129 211.989685 193.948608 213.989288 86.252434 217.097977 123.003464 221.124115 41.467171 222.137024 1522.413574 230.106247 110.709404 240.002045 727.559875 241.999756 299.086853 258.012634 100.060585 258.022247 51.687733 301.054138 5603.300293 303.051971 2528.995117 327.023071 138.779404 327.033752 3020.679932 329.031128 1217.37793 492.605621 10.317577 END IONS BEGIN IONS TITLE=CCMSLIB00016266771 PEPMASS=276.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9308713 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2 INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3 INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266771 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266771 SCANS=2848 26.434565 11.0 52.608734 11.0 54.79557 11.0 56.157288 11.0 57.960636 20.0 61.096626 12.0 68.019974 11.0 72.255051 11.0 72.51162 11.0 73.01001 20.0 74.949913 11.0 79.958679 11.0 81.851723 11.0 88.968529 11.0 89.134529 11.0 93.711533 11.0 111.308395 11.0 121.140495 11.0 127.018448 11.0 134.904419 11.0 143.524185 20.0 145.715149 11.0 146.771179 11.0 148.672455 11.0 149.017365 11.0 158.583786 11.0 165.371704 11.0 180.841278 20.0 184.731323 11.0 191.59938 11.0 211.939224 11.0 215.087891 11.0 223.807709 11.0 228.436676 11.0 236.743225 11.0 238.845459 20.0 245.139084 11.0 246.419464 11.0 257.891144 11.0 281.238007 11.0 317.673248 11.0 329.014801 11.0 330.737762 11.0 344.928406 11.0 348.531433 11.0 350.434052 11.0 370.446014 20.0 371.862091 11.0 386.937225 11.0 407.418793 11.0 411.60144 11.0 412.953583 11.0 414.103363 20.0 417.395447 21.0 427.10321 20.0 431.294128 11.0 439.500214 11.0 459.329895 11.0 466.507294 21.0 484.438385 11.0 491.947937 11.0 502.341492 20.0 514.538086 11.0 516.806458 11.0 532.012695 11.0 546.029297 11.0 549.941162 11.0 555.672302 12.0 569.965149 11.0 579.120728 11.0 579.680298 20.0 609.519775 11.0 610.497314 11.0 612.48584 20.0 618.220825 11.0 624.704651 20.0 630.654175 21.0 645.060913 11.0 647.664368 11.0 672.09668 11.0 692.312012 12.0 703.898132 11.0 758.176453 11.0 758.349426 21.0 770.630188 11.0 772.98645 11.0 774.384399 11.0 783.414062 11.0 788.098389 20.0 808.636047 11.0 814.542175 11.0 820.307922 11.0 840.802856 20.0 864.37439 11.0 910.256958 11.0 965.429321 11.0 968.652832 20.0 1011.427124 20.0 1063.058228 20.0 1066.132935 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266772 PEPMASS=294.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9308713 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2 INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3 INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266772 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266772 SCANS=2849 42.031887 285.187164 43.015503 42.706749 43.961861 28.230598 44.041504 72.92234 44.047592 10189.275391 44.65934 14.365132 44.975872 203.568497 45.031513 110.271431 55.017189 40.457363 56.04755 197.952103 58.026966 41.792202 58.063622 12818.84082 58.070969 93.919365 58.81271 15.149783 68.047607 60.379974 70.064125 539.922424 72.051758 41.194393 72.079735 14105.573242 72.091263 171.801514 72.559044 23.677618 72.750603 27.204668 73.08799 228.866684 74.10923 15.284397 79.053719 61.457649 85.087425 151.257248 91.053757 435.611481 98.095352 87.808006 100.111603 20618.230469 100.119957 216.091583 100.125526 98.559357 100.403946 24.475573 100.485588 15.243436 100.688576 21.713009 100.732674 22.017973 100.819595 29.628695 101.349403 11.968184 102.485512 11.503163 105.069977 282.586243 105.074593 35.136459 115.05365 1399.299805 117.069473 1216.949219 118.121849 214.836548 127.052719 50.674374 128.061615 2390.962402 128.072205 57.45303 133.00943 98.419914 134.018326 687.756592 141.068512 250.549713 147.026138 3286.550781 147.034927 43.011784 149.042053 282.18924 155.060394 62.729206 158.0168 43.546288 159.025284 146.063675 161.005432 233.238876 161.041901 2919.742676 163.036026 31.246241 173.04129 73.405785 173.046158 81.036346 175.020538 1441.756592 175.056686 220.015747 177.03894 112.106331 185.042908 175.181076 203.052917 248.339752 276.141571 1617.730713 294.151764 208.398346 294.158966 62.228695 END IONS BEGIN IONS TITLE=CCMSLIB00016266773 PEPMASS=489.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR-235208 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1 INCHI=InChI=1S/C23H25ClN4O4S/c1-14-3-2-4-17(26-14)19(29)12-25-22(31)15-7-9-27(10-8-15)21(30)13-28-18-11-16(24)5-6-20(18)33-23(28)32/h2-6,11,15,19,29H,7-10,12-13H2,1H3,(H,25,31) INCHIAUX=BRTWAQQFMHMIDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266773 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266773 SCANS=2850 56.047878 46.356579 71.781723 26.348953 84.080063 2239.995117 92.049286 87.948502 93.056946 172.106598 94.063995 364.971527 94.074463 40.267166 96.080399 95.21489 107.072601 866.091003 108.080154 1915.984619 112.075249 2957.437012 118.064423 586.269897 120.081657 183.259354 121.075249 140.815201 124.075348 176.469894 135.091721 13822.401367 135.103119 160.262512 135.974792 17.448284 136.075653 7322.843262 147.090714 113.971931 153.102539 715.309387 169.982422 3578.442871 169.995926 92.120216 171.417587 17.012409 171.978683 547.753418 197.977188 6086.563477 197.996796 70.701454 199.974258 797.900879 203.117371 126.518959 225.972778 5610.512695 227.969528 529.33429 228.149414 662.258057 246.160919 1681.878052 264.170105 206.277573 309.042297 20.765181 310.046631 61.141899 337.045746 110.558372 360.055298 40.354416 454.115265 83.232689 460.094299 34.331348 471.126282 5706.59668 471.154175 42.664593 472.703949 19.673811 489.136475 2518.684814 END IONS BEGIN IONS TITLE=CCMSLIB00016266774 PEPMASS=511.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR-235208 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1 INCHI=InChI=1S/C23H25ClN4O4S/c1-14-3-2-4-17(26-14)19(29)12-25-22(31)15-7-9-27(10-8-15)21(30)13-28-18-11-16(24)5-6-20(18)33-23(28)32/h2-6,11,15,19,29H,7-10,12-13H2,1H3,(H,25,31) INCHIAUX=BRTWAQQFMHMIDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266774 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266774 SCANS=2851 189.087143 40.511654 420.05423 105.344261 511.119415 1763.145752 512.616089 27.761625 1233.946289 10.697651 END IONS BEGIN IONS TITLE=CCMSLIB00016266776 PEPMASS=585.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163232 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC1OC(OC2OC(COC(=O)C3CCCCC3)C(O)C(O)C2O)C(O)C(O)C1O)C1CCCCC1 INCHI=InChI=1S/C26H42O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)39-26-22(32)20(30)18(28)16(38-26)12-36-24(34)14-9-5-2-6-10-14/h13-22,25-32H,1-12H2 INCHIAUX=NOWMLSRORJISHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266776 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266776 SCANS=2853 83.084572 95.142838 313.125885 958.265137 585.250854 3898.598877 585.299866 34.404095 END IONS BEGIN IONS TITLE=CCMSLIB00016266777 PEPMASS=266.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amphethinile [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c(N)[nH]c2c1cc(Sc1ccccc1)cc2 INCHI=InChI=1S/C15H11N3S/c16-9-13-12-8-11(6-7-14(12)18-15(13)17)19-10-4-2-1-3-5-10/h1-8,18H,17H2 INCHIAUX=LHNIUFUSFGYJEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266777 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266777 SCANS=2854 76.028244 30.338329 90.034317 57.966869 100.016701 28.398209 103.028099 38.473129 103.041115 709.223511 115.041893 74.296631 117.044243 134.641449 117.054947 39.237572 127.028503 83.267517 129.044861 144.114777 130.051559 313.976349 134.007187 28.752369 140.03595 49.070885 144.054749 242.483246 154.039719 61.171417 156.055328 160.380173 157.06308 1489.611694 161.016891 60.212536 188.02771 516.115784 190.020813 25.080372 END IONS BEGIN IONS TITLE=CCMSLIB00016266778 PEPMASS=308.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=129486-32-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1 INCHI=InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17) INCHIAUX=NADMOKMSPBJASV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266778 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266778 SCANS=2855 74.929947 77.330437 79.019989 96.687584 152.944901 96.660553 END IONS BEGIN IONS TITLE=CCMSLIB00016266780 PEPMASS=305.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Xyloylsulfamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18) INCHIAUX=LFAXYIHYMGEIHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266780 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266780 SCANS=2857 39.02211 33.553333 53.040157 65.151939 65.037926 5266.74707 66.032394 257.654663 77.038208 476.31955 79.052895 384.090027 80.049141 972.724487 91.054138 89.843674 92.039902 26.128864 92.04879 11137.708984 92.059181 48.454411 92.629051 21.372736 92.810928 18.568083 103.054077 177.55867 105.068977 2348.424805 105.076927 77.582603 107.058929 65.147163 107.084358 265.806274 108.043755 7433.508301 109.044395 102.944817 110.059235 284.266876 132.082321 115.562424 133.064758 1887.550415 133.074768 207.258591 156.011108 1903.26709 END IONS BEGIN IONS TITLE=CCMSLIB00016266781 PEPMASS=332.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=107746-52-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O INCHI=InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3 INCHIAUX=NJTQENWDJVHUOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266781 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266781 SCANS=2858 39.022209 158.052429 41.038181 701.563904 53.038979 177.274307 57.069302 3142.531982 69.069626 169.566162 81.362389 52.321335 82.029587 186.954102 91.054634 321.309418 96.043877 491.31369 105.069603 340.854645 107.048157 203.55513 115.054077 400.727722 117.069946 282.900543 119.048981 137.243698 119.0849 257.570435 121.063286 119.175972 127.05217 419.547485 129.07106 193.678665 131.049881 172.336639 132.055756 931.603027 141.069656 336.048004 143.084106 217.243698 144.056198 134.298386 145.064423 913.471191 145.100204 101.771606 146.02475 181.223007 147.079514 750.759277 147.115067 132.47435 154.076416 142.343155 155.085617 296.314819 157.066116 91.465569 157.099762 138.122406 159.044327 344.880981 159.080002 709.996094 167.084961 151.351944 169.100296 128.832809 170.060776 213.982437 172.089172 129.243698 173.09726 919.583313 174.090576 97.412018 185.097427 175.678665 188.070404 1600.980591 188.120041 1361.73877 189.108353 91.122414 197.092651 91.091812 200.068344 92.908188 202.085922 417.290924 211.097382 137.625107 214.086746 128.367233 215.106506 506.702759 217.121323 317.752045 220.096954 1510.39624 228.100815 95.404366 229.109329 249.090683 229.158936 1100.737793 230.117813 5394.621582 230.132233 42.130062 244.132507 2283.398438 244.181931 3703.968262 244.19928 65.923492 245.141083 4101.122559 245.190948 352.194641 258.148346 123.702744 270.148712 105.7257 272.201569 445.749969 276.157257 1022.399048 286.179749 8817.171875 286.193787 192.993484 287.971741 25.603287 301.203979 5191.805664 332.221619 112.595634 END IONS BEGIN IONS TITLE=CCMSLIB00016266782 PEPMASS=300.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=metoclopramide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC INCHI=InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) INCHIAUX=TTWJBBZEZQICBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266782 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266782 SCANS=2859 28.890676 31.254732 44.046093 364.387573 45.031487 425.614349 63.02132 1002.816772 65.037285 254.504074 72.079765 734.856384 74.095123 138.522141 78.033554 436.953979 90.032837 6285.296875 92.048042 674.689392 93.056129 2584.416016 98.999199 939.343201 100.111328 1896.996826 107.150787 46.964752 110.999756 125.361343 113.002136 5425.770996 113.015358 214.689453 114.993309 122.839211 119.1343 52.209583 120.044151 1420.399536 126.001442 66.089424 126.009972 5801.708496 126.020424 113.227646 128.006927 469.856201 128.02597 2156.355225 138.992203 168.629623 140.983337 68.700989 140.997147 13537.758789 142.994492 767.36322 144.02002 408.19516 147.054352 558.471313 148.022018 12.075881 148.06366 2401.497314 154.005997 2145.189209 154.028931 136.423691 156.004105 46.567287 156.021149 3840.477295 156.029892 227.47699 158.018417 333.891632 168.007782 6495.277344 168.827118 28.634138 168.991943 4127.163574 170.005936 644.764404 183.032028 9487.763672 184.015961 48961.894531 184.101257 27.558258 184.877777 21.165306 184.900772 15.312554 185.062958 44.236671 187.000961 78.928635 212.034805 6913.507812 227.058548 60837.96875 227.07695 442.989227 227.497589 40.446259 227.506805 76.285469 227.954285 23.995485 228.25795 58.839207 228.585495 39.625111 229.552246 72.142731 229.912247 15.772356 300.147888 338.717316 END IONS BEGIN IONS TITLE=CCMSLIB00016266783 PEPMASS=401.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7414798 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCCC(=O)N2CCCSc3ccccc32)cc1 INCHI=InChI=1S/C22H28N2O3S/c1-26-19-9-8-17(16-20(19)27-2)10-12-23-13-11-22(25)24-14-5-15-28-21-7-4-3-6-18(21)24/h3-4,6-9,16,23H,5,10-15H2,1-2H3 INCHIAUX=PARADZFLKYBOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266783 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266783 SCANS=2860 60.043011 87.213959 79.052895 821.772766 90.045776 106.23597 91.053947 345.713196 93.068474 90.234169 101.069565 76.550682 103.053864 938.154114 105.061325 31.54158 105.069359 3464.042236 107.048355 428.836182 107.395554 31.814289 109.064575 33.255512 115.054077 3475.332031 116.061356 18280.46875 116.075737 53.743423 118.040627 231.455887 120.056602 636.924866 120.08313 71.340027 121.064476 763.822021 130.065155 296.993591 131.051132 83.40168 131.073044 656.953064 132.043533 260.578949 132.055176 138.993286 133.064148 1311.403931 133.069412 36.928123 134.017975 2263.36792 134.072113 1953.987305 135.04364 696.181702 137.0952 65.856445 138.068893 21.740862 143.058212 69.026985 146.072479 354.088806 147.02684 463.571045 147.035767 40.936039 147.068024 1164.325195 148.939514 38.654743 148.970184 83.623985 149.04184 31989.351562 149.056015 274.017822 149.919128 24.11314 150.051575 20.724918 150.067459 4522.697754 151.038391 757.91272 152.084335 111.480827 162.091843 1499.042236 165.027069 32.404835 165.090866 18572.167969 165.897217 11.428517 166.049179 14.344985 166.08075 19.645491 177.090164 1209.77063 179.093246 576.804871 194.117966 6365.118164 253.154907 364.993317 END IONS BEGIN IONS TITLE=CCMSLIB00016266784 PEPMASS=423.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7414798 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCCC(=O)N2CCCSc3ccccc32)cc1 INCHI=InChI=1S/C22H28N2O3S/c1-26-19-9-8-17(16-20(19)27-2)10-12-23-13-11-22(25)24-14-5-15-28-21-7-4-3-6-18(21)24/h3-4,6-9,16,23H,5,10-15H2,1-2H3 INCHIAUX=PARADZFLKYBOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266784 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266784 SCANS=2861 27.674517 10.505072 37.43676 10.494928 123.079964 102.010139 405.190247 39.799221 423.174683 561.549805 698.138245 10.505072 713.157227 10.505072 END IONS BEGIN IONS TITLE=CCMSLIB00016266786 PEPMASS=392.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Daporinad [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28) INCHIAUX=KPBNHDGDUADAGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266786 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266786 SCANS=2863 41.036266 34.330391 43.051682 30.767536 44.046097 112.356773 51.020725 237.959656 51.028343 48.04472 56.04739 266.444946 69.068413 416.867157 70.06321 68.048729 72.078735 51.988636 76.034439 13.286755 77.012276 27.619097 77.037437 8444.919922 77.04422 41.253407 78.032501 399.275238 82.063484 78.101746 83.071541 51.768528 84.079865 205.386627 95.048286 366.719452 98.094818 231.511215 104.048958 6842.740723 104.058281 107.69178 104.06308 37.11871 105.024933 19.744293 105.032997 30740.425781 105.045074 633.074402 105.059723 16.129219 105.541344 12.967035 105.701149 15.238889 105.710686 19.446682 105.789345 10.926674 106.064529 96.502632 112.112862 55.121475 118.064873 31.866587 120.07917 117.805077 122.060455 40.352985 131.059982 657.826111 132.034775 18.727118 132.044312 12950.889648 136.111969 91.202087 138.127853 261.384766 140.143311 3370.831787 145.404358 18.989777 244.168869 191.512177 246.176453 21.139322 253.172043 31.345041 261.196625 3351.978271 261.216003 47.33572 262.191986 84.191498 262.207611 42.915192 270.198883 418.512726 286.191864 306.031555 287.175446 23.798365 392.231232 587.772827 987.869141 32.236309 END IONS BEGIN IONS TITLE=CCMSLIB00016266787 PEPMASS=354.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7617621 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1 INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27) INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266787 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266787 SCANS=2864 24.271799 20.0 24.929489 11.0 33.147717 11.0 33.55415 11.0 37.91692 11.0 47.169392 11.0 53.271023 20.0 54.053452 11.0 66.38707 11.0 69.483551 11.0 73.569191 11.0 82.666451 11.0 89.401581 11.0 90.850899 11.0 98.733665 20.0 109.861549 11.0 110.600304 11.0 111.288506 11.0 111.553764 11.0 118.192253 11.0 119.129814 11.0 125.106888 11.0 145.87442 11.0 153.43634 11.0 154.551178 11.0 163.623184 20.0 171.527512 11.0 196.491241 11.0 203.196259 11.0 212.186203 11.0 241.513168 11.0 245.109573 11.0 261.424194 11.0 268.933105 11.0 275.525482 11.0 286.881622 11.0 294.529449 11.0 298.228363 11.0 315.884338 11.0 322.483917 11.0 328.923798 11.0 331.858551 11.0 332.705994 11.0 336.175659 11.0 350.728333 20.0 351.575958 11.0 370.470428 11.0 372.407684 11.0 380.256226 11.0 404.659302 11.0 417.626709 11.0 426.117218 11.0 430.772552 20.0 445.195129 11.0 447.331848 11.0 454.696503 11.0 467.688568 11.0 491.40451 12.0 494.878296 11.0 499.079865 11.0 516.092163 21.0 516.80603 11.0 549.115662 11.0 559.008484 11.0 568.884644 20.0 591.185486 11.0 613.712708 11.0 624.419739 21.0 638.993347 11.0 641.409424 11.0 657.192993 11.0 662.211182 20.0 669.847412 11.0 673.690063 11.0 679.851379 11.0 689.830444 11.0 696.280457 11.0 715.05426 11.0 740.713745 11.0 777.964294 11.0 811.916504 11.0 828.016174 20.0 927.052185 11.0 933.202087 11.0 963.53479 11.0 984.866882 11.0 991.956909 11.0 1040.43396 11.0 1045.058838 11.0 1049.551636 11.0 1068.378296 21.0 1110.193359 11.0 1119.232666 11.0 1132.004028 11.0 1207.183105 11.0 1219.457764 11.0 1237.908936 11.0 1240.916382 11.0 1248.562134 20.0 1267.007446 11.0 1291.405273 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266788 PEPMASS=372.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7617621 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1 INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27) INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266788 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266788 SCANS=2865 41.035667 46.097927 43.014755 111.898582 67.052734 213.455139 67.05722 59.285656 69.068329 49.267609 81.069031 30.269739 95.084801 3218.552734 95.093971 63.582943 96.221603 11.581019 99.078545 17.74382 112.11171 6501.969238 112.120148 55.82655 112.125908 36.688313 117.060287 44.419125 128.048965 1197.719482 145.075821 5442.44873 145.085907 46.499619 145.090927 42.28101 146.074081 38.742123 158.117416 544.979309 187.086823 147.467789 END IONS BEGIN IONS TITLE=CCMSLIB00016266789 PEPMASS=394.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7617621 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1 INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27) INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266789 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266789 SCANS=2866 79.019867 44.316673 124.076057 34.159004 132.044571 86.707573 255.074005 40.435379 END IONS BEGIN IONS TITLE=CCMSLIB00016266790 PEPMASS=335.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL162497 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)N(O)CC1COc2c(cc(Oc3ccc(F)cc3)cc2)O1 INCHI=InChI=1S/C16H15FN2O5/c17-10-1-3-11(4-2-10)23-12-5-6-14-15(7-12)24-13(9-22-14)8-19(21)16(18)20/h1-7,13,21H,8-9H2,(H2,18,20) INCHIAUX=YKFHRCWEMNKISZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266790 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266790 SCANS=2867 43.01453 47.821392 46.026318 197.167618 56.04715 273.760742 68.996056 41.160469 72.042542 78.180351 74.059662 36.827515 77.037392 59.682571 78.04493 97.75132 79.018814 50.651981 80.024193 105.832436 83.02916 71.671921 91.0541 89.517853 94.032112 11.648465 94.039337 34.358948 95.028824 30.341389 97.063103 42.819328 104.049248 199.969574 105.06768 14.083404 107.047447 13.624043 108.020721 18.039955 109.027527 71.475891 109.063568 31.875549 109.101669 25.948959 111.023224 87.886292 115.051102 23.166939 118.040421 67.870308 120.05732 31.305479 121.028259 399.628601 121.042564 57.479942 122.895103 14.436208 123.081444 34.132763 125.023666 32.93177 127.052773 33.090645 129.044373 23.470203 133.030045 24.739126 133.047684 75.903687 133.05249 252.487869 135.043991 91.333794 136.051804 507.676819 136.071182 23.141724 146.036026 85.701721 146.052536 37.072205 147.056717 77.195984 149.039383 131.875107 149.055267 24.839182 152.079712 18.84392 162.049118 27.195484 171.04567 22.141321 175.054947 28.066702 181.069397 29.251387 185.072388 15.849678 188.087555 14.117096 190.044907 41.160469 190.065033 41.306473 191.051819 63.003849 202.040192 16.021324 203.05162 42.497654 204.059097 115.62014 216.083008 39.716972 217.064148 119.44059 218.061646 61.321949 219.045853 178.054855 231.044968 229.256271 243.067444 44.734306 244.077896 405.105804 245.061401 21.334053 246.069489 665.544983 258.06897 822.349915 258.079468 23.637173 258.086761 30.345596 258.992004 13.648479 275.096039 1291.696045 276.101929 19.296482 301.075531 38.371498 END IONS BEGIN IONS TITLE=CCMSLIB00016266791 PEPMASS=336.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=103D5R [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2 INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3 INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266791 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266791 SCANS=2868 33.81715 20.912016 39.019539 111.850754 41.035011 115.581284 43.014858 639.417969 43.021477 46.364845 43.051605 263.383392 55.016102 252.446548 55.052181 907.09668 57.034863 17.149054 57.06776 47.405994 59.047226 103.679466 65.037453 40.420639 66.046303 37.76915 67.052628 203.766785 68.996056 53.483044 69.032097 75.794662 69.068596 465.113647 71.04763 97.350327 77.037567 364.080109 77.04126 53.183769 79.049103 33.441353 79.053223 751.37384 81.068527 43.68449 91.053825 1256.800415 93.069122 242.06546 95.048615 84.773964 95.083748 22.486925 97.026802 17.672297 103.053642 329.035706 105.034599 33.940022 105.069519 1271.209351 107.048698 490.442902 107.058685 22.568026 107.08345 83.063774 109.062096 151.880295 115.053825 594.632812 116.062775 59.065453 117.06958 1437.956665 119.048264 278.569275 119.085541 497.797974 120.055824 1519.535889 121.054649 39.928818 123.043892 181.781555 127.054169 95.207741 128.061325 489.891327 129.070038 722.119385 129.08139 71.347969 131.049194 191.167816 131.085175 401.603882 133.064377 1349.500366 133.099213 171.955231 134.037476 41.836494 135.044907 105.54644 135.07991 403.127045 137.057938 84.416527 138.061676 38.322239 141.070221 563.3078 142.068909 20.713402 142.077759 1193.676147 143.048691 71.418167 144.05629 131.97226 144.093353 105.304695 145.056976 35.751041 145.064316 423.499847 145.075821 44.167133 145.102127 18.472904 146.07283 225.803909 147.043625 3274.187988 147.05043 76.618141 147.059341 31.295568 147.08049 983.391541 147.087906 31.935322 147.115768 48.270664 149.059753 877.784668 151.056244 35.160046 151.074753 176.487823 152.061066 125.527824 153.076157 27.437983 154.078094 403.457733 155.048233 43.455452 155.061203 37.84201 155.075974 17.005751 155.093948 28.772696 156.052246 49.790894 156.058289 23.212696 157.064621 224.318359 157.10083 475.60434 158.072723 501.441772 158.078979 55.990879 159.043442 43.890419 159.080048 780.452881 160.04837 33.127972 160.051971 100.997498 161.059937 2537.825439 161.095642 432.951874 161.173721 20.933599 162.067398 784.403381 163.074631 138.323776 165.067642 48.851089 166.077499 61.621384 167.086136 162.921951 169.06459 192.55809 169.072098 29.983265 169.101166 401.021423 170.072418 850.904968 171.115509 38.633259 171.121048 59.017124 172.090225 75.979843 173.059555 182.001373 173.096756 227.371918 175.075241 944.269104 175.086731 17.57814 175.111572 507.162872 183.083344 64.055771 183.218277 17.710169 184.08815 132.940857 185.096359 3370.686523 185.109329 22.706181 186.10582 72.094925 187.075607 1240.87146 187.093338 41.91396 187.111603 327.590088 187.115295 73.071732 188.082489 222.162872 188.088684 22.016979 189.091354 386.937012 189.126999 297.802887 199.111633 511.44873 199.119492 63.097805 200.110565 29.609253 201.09053 34.834347 202.098755 438.456451 217.122238 21729.923828 217.14006 97.348549 217.819107 18.70347 218.140259 65.818031 218.149261 27.21722 218.379837 21.658369 219.155304 18.405745 END IONS BEGIN IONS TITLE=CCMSLIB00016266792 PEPMASS=358.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=103D5R [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2 INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3 INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266792 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266792 SCANS=2869 142.078018 66.805603 154.078079 71.725906 217.12175 446.824402 END IONS BEGIN IONS TITLE=CCMSLIB00016266793 PEPMASS=371.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remoxipride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC INCHI=InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20) INCHIAUX=GUJRSXAPGDDABA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266793 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266793 SCANS=2870 24.436337 11.0 38.967861 102.0 39.023766 94.0 55.055992 115.0 56.052189 134.0 57.261559 11.0 58.064201 25.0 58.907383 41.0 67.054756 104.0 69.069565 56.0 74.983887 11.0 79.021698 151.0 79.055206 141.0 84.081985 346.0 84.979874 11.0 85.374146 11.0 91.72229 11.0 95.429199 12.0 95.773186 11.0 98.098404 268.0 102.547363 11.0 112.111649 851.0 113.585754 31.0 118.964203 111.0 121.063301 119.0 121.099594 67.0 129.931366 11.0 135.045395 137.0 140.934158 85.0 150.24733 11.0 155.451035 11.0 167.040466 105.0 167.056702 125.0 174.394821 11.0 177.965851 96.0 184.923752 72.0 186.040314 11.0 187.035645 11.0 201.128677 90.0 205.955124 11.0 209.045547 122.0 210.080048 60.0 220.029343 70.0 221.071945 32.0 226.055069 86.0 227.943405 73.0 242.964066 1732.0 242.982529 114.0 251.118851 107.0 251.126312 76.0 256.013184 77.0 263.12854 96.0 265.431549 11.0 280.469635 11.0 282.678162 11.0 293.137665 75.0 311.145691 78.0 323.895691 11.0 369.192719 79.0 371.098602 166.0 371.107483 116.0 422.790741 11.0 456.385925 11.0 469.824005 11.0 516.90625 11.0 590.560547 11.0 641.141174 20.0 667.170166 11.0 682.921204 20.0 706.8172 11.0 729.053162 11.0 742.635376 11.0 754.529846 11.0 775.730103 11.0 820.162781 11.0 821.908875 11.0 828.134399 11.0 842.642517 11.0 934.255981 11.0 950.68811 11.0 960.514893 11.0 963.223145 11.0 984.849365 20.0 988.598877 11.0 1067.444336 11.0 1082.563354 11.0 1144.399902 11.0 1146.217773 135.0 1180.253296 11.0 1258.762817 11.0 1286.778564 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266794 PEPMASS=478.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162987 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2cnc(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C25H27N5O5/c1-16-5-6-19(12-26-16)29-24(31)18-9-20(34-17(2)15-33-3)11-21(10-18)35-23-14-27-22(13-28-23)25(32)30-7-4-8-30/h5-6,9-14,17H,4,7-8,15H2,1-3H3,(H,29,31) INCHIAUX=DVHOHMWTRPHNEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266794 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266794 SCANS=2871 39.023319 502.694611 39.027081 88.873596 41.039829 817.699341 43.018108 81.567322 43.055054 288.479095 45.033993 4473.44873 56.050274 415.6073 65.039108 74.10379 68.997406 215.446732 73.065117 8967.960938 73.076347 17.862419 84.044266 76.657326 92.048515 275.326019 103.056282 25.209044 107.061943 169.600845 109.03035 79.024742 109.075226 869.40155 110.059891 1136.149536 123.045197 46.225723 135.055939 594.182861 137.024307 276.259277 147.057922 21.397614 160.038666 37.21611 180.076584 126.427673 182.081909 37.166889 185.035614 563.197754 187.049515 514.149719 203.091324 307.002869 203.101669 24.578281 213.028214 360.123352 215.045761 1666.495117 242.055237 265.314484 242.094635 58.372875 242.816727 18.358675 243.04158 349.137085 255.07576 45.996567 266.094177 59.719833 267.073517 47.052044 270.088135 242.133652 272.099457 106.057739 287.102905 1320.021484 293.104462 333.133606 298.061127 31.825983 298.082031 9316.433594 312.098572 91.036133 313.081055 137.270355 315.097198 639.201355 321.097992 1701.252319 338.111481 307.352478 349.086304 132.8992 349.09256 1222.772583 349.112213 68.563171 361.134857 332.783966 365.159363 95.157661 370.139771 10529.243164 370.164764 85.810265 372.70578 15.468995 378.115814 170.774994 378.127686 82.808662 393.153809 2833.733398 405.13797 92.706192 406.150757 6849.814941 420.163696 432.773468 421.151245 1563.082642 446.181702 343.305786 450.174225 222.55191 450.184387 100.1959 478.208252 8168.299805 479.737396 14.968151 480.204529 76.035187 END IONS BEGIN IONS TITLE=CCMSLIB00016266795 PEPMASS=326.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL103841 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C2CC(=NN=C(N)N)c3c(C)ccnc3C2)cc(F)cc1 INCHI=InChI=1S/C18H20FN5/c1-10-3-4-13(19)9-14(10)12-7-15-17(11(2)5-6-22-15)16(8-12)23-24-18(20)21/h3-6,9,12H,7-8H2,1-2H3,(H4,20,21,24) INCHIAUX=LANOLOBXTHGFCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266795 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266795 SCANS=2872 60.056042 528.323303 77.038292 521.894958 79.05381 123.614426 103.054375 1442.543335 103.062119 113.843269 104.04998 311.053436 115.053841 446.866852 121.045486 147.664169 123.060516 7572.059082 130.064209 521.907898 132.067825 721.138 133.046097 98.793518 135.061554 270.3591 142.053253 1140.180298 145.076477 686.718872 156.073395 105.88932 157.076019 1237.93457 226.102692 261.118683 240.120499 339.505402 243.12944 108.822136 247.121246 187.3582 251.097275 186.38681 252.105042 663.496338 265.122894 205.25975 267.129211 6658.265625 284.152618 262.508667 327.175354 129.901733 END IONS BEGIN IONS TITLE=CCMSLIB00016266796 PEPMASS=286.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=129486-32-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1 INCHI=InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17) INCHIAUX=NADMOKMSPBJASV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266796 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266796 SCANS=2873 41.039272 152.114136 42.035057 553.201904 44.979904 895.956787 46.995678 254.869003 54.034496 2517.651855 59.990265 167.066147 65.038422 207.933853 68.049774 918.051941 70.996147 153.495453 77.039719 363.874176 79.053352 108.277565 81.044952 1446.313965 89.039345 339.315155 91.054535 4348.031738 93.070282 147.428009 94.053024 357.723724 94.061913 100.544739 95.06057 17269.515625 95.070442 228.802856 96.079689 84.277565 96.839417 78.853432 97.076073 194.766983 103.054482 776.277222 105.03479 91.377434 107.049866 475.282776 107.059731 162.409851 113.017349 114.392998 115.054466 487.967865 118.041573 1527.180664 119.04937 1974.731812 121.01062 841.379089 121.064247 1655.024658 127.031548 179.306107 130.067184 473.944641 131.049225 3351.065186 132.04422 275.813263 132.059036 248.653793 133.010559 566.391724 134.01767 718.230286 137.016617 461.636841 143.037125 176.282745 144.056961 158.919586 145.065018 547.085144 146.060638 651.568115 147.028488 299.832703 148.022095 101.901428 149.006073 1500.023315 150.013397 4541.662109 160.074799 312.98056 163.022278 1839.139404 164.028946 2898.490479 164.040863 52.805443 170.060593 508.15036 171.067566 655.463013 174.034027 185.243851 176.021545 129.985733 176.052277 214.996124 177.024521 1110.692627 177.036591 251.394287 187.020737 330.334656 190.032318 95.26329 191.04184 698.366821 192.047806 2446.286621 204.047943 11158.983398 204.063919 132.801559 206.042267 183.82489 238.097992 213.651123 270.068787 49.343712 271.077545 8002.980957 272.09613 41.55901 273.072662 67.49157 286.100891 10041.720703 287.115173 103.69001 END IONS BEGIN IONS TITLE=CCMSLIB00016266797 PEPMASS=326.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bamaquimast [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21 INCHI=InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21) INCHIAUX=HNQSZPBGDAJIJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266797 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266797 SCANS=2874 28.741272 20.0 34.648449 11.0 34.874393 11.0 36.328732 11.0 38.343884 11.0 42.226528 11.0 44.158703 11.0 46.185314 11.0 59.944977 21.0 62.352055 11.0 62.719692 11.0 69.034325 130.0 96.06237 11.0 103.427177 20.0 118.60302 11.0 119.06015 95.0 130.69873 11.0 130.756195 11.0 139.259216 11.0 142.270447 11.0 143.74295 28.0 145.965912 11.0 178.64325 11.0 187.087479 974.495056 187.10437 11.0 195.963501 11.0 196.465103 11.0 200.652283 11.0 210.059555 11.0 229.134399 186.0 231.719696 21.0 270.356873 11.0 291.754425 11.0 296.354462 11.0 308.480743 11.0 399.833405 11.0 409.208832 11.0 422.442017 11.0 443.38089 11.0 478.661957 21.0 487.56839 11.0 516.720581 20.0 548.43927 11.0 551.474182 11.0 605.029663 11.0 633.164673 11.0 665.726746 20.0 666.910522 11.0 679.707153 11.0 692.294739 11.0 721.760437 11.0 722.131775 11.0 758.40033 20.0 802.572205 11.0 828.911987 11.0 861.77063 11.0 892.957397 11.0 928.025574 11.0 950.339417 11.0 977.823486 11.0 1013.904358 11.0 1015.50531 11.0 1076.803955 11.0 1115.427002 11.0 1161.229614 11.0 1202.043945 12.0 1227.046875 11.0 1272.507935 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266798 PEPMASS=304.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bamaquimast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21 INCHI=InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21) INCHIAUX=HNQSZPBGDAJIJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266798 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266798 SCANS=2875 37.009094 20.016373 39.024155 44.833107 41.039463 153.118301 52.019527 18.582966 53.038906 54.942116 63.023129 37.846325 65.038879 138.874191 66.033501 14.610112 69.033875 663.690613 77.03923 235.188004 90.033829 917.271423 91.054077 30.513508 92.049515 1018.161865 102.034782 58.880707 104.049629 484.53598 104.054619 46.611122 107.059586 24.562258 108.374481 24.492151 111.887512 16.720791 115.054581 471.13562 116.04953 32.564304 117.045547 380.008606 117.058258 112.121994 117.068336 50.000484 118.029167 29.426712 118.064095 82.114677 119.03904 26.278982 119.06044 6032.379883 119.067879 51.972736 119.074257 155.658859 119.697845 11.075507 120.058037 110.058365 129.044739 1009.375854 129.058472 39.636341 130.064865 158.044769 131.060364 7946.038574 131.071777 81.397507 131.625885 10.078539 132.04425 54.147068 132.070999 83.797745 132.08078 78.268135 133.039108 36.649914 133.074768 63.6675 134.047058 50.30793 135.054871 150.292068 142.064758 138.615997 143.05954 189.84906 143.074432 114.63343 144.079315 137.107635 145.039383 722.65387 145.047073 28.152103 145.07605 573.453369 145.083008 23.611856 145.08873 53.51894 146.032761 59.373852 147.055176 124.641968 158.084396 140.596344 159.05545 2931.477539 159.092285 2896.995605 159.11145 32.758686 167.062012 54.636513 168.065277 108.008583 168.069885 232.343704 169.065613 33.889301 169.075958 3147.615967 169.086395 112.306503 170.060806 63.622562 170.074905 77.706238 171.049667 29.595638 171.056107 172.908752 172.0569 16.032042 172.06308 429.48233 185.072067 170.537384 186.076172 59.256943 186.878189 19.185152 187.044235 10.908989 187.06012 19.344723 187.06987 19.183313 187.08696 35353.425781 187.103958 151.908356 187.273651 16.11825 187.482681 14.309387 187.492111 28.506184 187.924393 15.05682 188.108994 11.683293 188.145035 10.23812 188.168777 12.639462 188.224274 27.548599 188.402328 19.309185 188.41716 12.243398 188.773544 15.457106 189.236115 18.149618 229.133713 4035.775635 230.143143 69.481499 231.131927 45.726761 247.144196 89.336464 END IONS BEGIN IONS TITLE=CCMSLIB00016266799 PEPMASS=549.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163158 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)Nc2c(Oc3c(Cl)cc(CC(=O)O)c(F)c3)ccc(C(=O)NC(C)(C)C)c2)cc1 INCHI=InChI=1S/C26H26ClFN2O6S/c1-15-5-8-18(9-6-15)37(34,35)30-21-12-16(25(33)29-26(2,3)4)7-10-22(21)36-23-14-20(28)17(11-19(23)27)13-24(31)32/h5-12,14,30H,13H2,1-4H3,(H,29,33)(H,31,32) INCHIAUX=YGBCNDZQGDXFJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266799 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266799 SCANS=2876 41.038742 130.459686 57.069752 1031.431274 65.038536 202.421814 67.061188 42.414608 80.023582 46.861439 91.054367 16464.537109 91.066528 99.84597 99.546707 23.077087 101.058617 20.347029 105.043617 85.340034 109.064964 1076.535156 118.052147 113.702263 119.06031 2644.993164 133.041824 278.657745 134.023422 81.119308 135.053726 146.690796 155.016541 2892.04126 157.012634 94.543091 158.017914 42.414608 158.997101 46.965679 168.082474 22.314674 180.081299 76.5485 186.071716 68.734459 214.064758 168.980942 216.082016 68.81588 237.013489 93.541695 244.062073 121.158264 248.027939 171.904663 249.033813 477.236298 250.024933 37.960442 257.072845 5734.060547 258.054718 183.61525 259.062714 398.518372 260.07193 942.499512 275.038666 368.040405 275.994202 33.634792 276.022095 1097.487793 284.058228 62.228722 287.051971 60.883053 291.033905 780.334351 292.04126 11078.710938 292.0578 261.175049 294.038391 2174.14624 294.082977 57.703999 296.032074 65.379448 296.054016 105.784027 297.03595 264.527893 302.070129 12434.168945 302.089966 70.686752 303.040283 25.78372 303.077515 19591.146484 303.090424 83.670341 303.099792 154.082764 303.114868 39.769146 303.236542 42.455837 303.557251 42.043598 304.325958 17.607138 304.857727 26.658304 321.045319 1266.469238 321.08725 104.578712 322.027313 8891.057617 322.059113 67.002502 324.043884 94.703293 338.032837 253.400681 338.046417 14830.994141 338.061798 233.597015 339.08078 23.34103 339.485992 38.291092 339.626465 24.078651 339.671204 24.078651 358.137268 82.941765 383.096649 1049.10498 384.094574 50.432922 404.050323 1027.776245 406.047516 129.825989 430.030426 156.04483 447.057312 5862.782227 476.036377 1121.860962 493.062897 366.609589 END IONS BEGIN IONS TITLE=CCMSLIB00016266800 PEPMASS=571.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163158 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)Nc2c(Oc3c(Cl)cc(CC(=O)O)c(F)c3)ccc(C(=O)NC(C)(C)C)c2)cc1 INCHI=InChI=1S/C26H26ClFN2O6S/c1-15-5-8-18(9-6-15)37(34,35)30-21-12-16(25(33)29-26(2,3)4)7-10-22(21)36-23-14-20(28)17(11-19(23)27)13-24(31)32/h5-12,14,30H,13H2,1-4H3,(H,29,33)(H,31,32) INCHIAUX=YGBCNDZQGDXFJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266800 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266800 SCANS=2877 28.306673 10.47177 700.268433 10.52823 1296.555054 10.47177 END IONS BEGIN IONS TITLE=CCMSLIB00016266801 PEPMASS=294.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ha-1004 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NCCNS(=O)(=O)c1c2ccncc2ccc1 INCHI=InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16) INCHIAUX=MZNDNBFMSVMUCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266801 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266801 SCANS=2878 43.028992 351.84903 44.049965 726.764771 60.055618 434.911774 72.055534 793.39447 77.038589 603.186218 84.055458 1097.234131 86.071617 340.008453 91.054482 222.920731 101.03817 626.332092 116.050041 210.256912 128.049454 6813.10498 128.062744 120.296402 129.043655 439.967468 129.052185 67.717987 129.078995 66.529114 144.044617 500.7117 146.059921 987.499756 156.055862 1140.545654 170.07309 210.658279 176.016937 131.119446 178.029938 163.689728 192.011871 1120.529785 192.022171 85.27282 194.028183 205.970444 198.094376 94.478096 209.037994 863.369812 213.113876 1133.883179 234.030106 230.269913 235.053818 1236.415283 252.078522 733.996216 277.075562 1622.053101 279.069702 108.306633 END IONS BEGIN IONS TITLE=CCMSLIB00016266802 PEPMASS=406.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adoprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1 INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2 INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266802 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266802 SCANS=2879 70.06488 347.891144 160.068787 96.238007 164.07016 577.486877 174.056168 98.180809 178.087021 1436.224976 186.073746 270.741699 188.087296 2247.102295 190.08374 71.400368 191.081848 369.697418 219.112747 1584.418091 END IONS BEGIN IONS TITLE=CCMSLIB00016266803 PEPMASS=326.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aprofene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H27NO2/c1-4-22(5-2)16-17-24-20(23)21(3,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15H,4-5,16-17H2,1-3H3 INCHIAUX=DIDYGLSKVUKRRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266803 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266803 SCANS=2880 44.049313 1293.780884 45.03281 161.811157 70.065094 149.408127 72.080681 2332.540771 72.093117 55.222477 73.028183 1027.640015 77.038414 1209.837646 100.112053 5528.198242 100.119682 79.336266 103.053818 22604.699219 103.065514 141.916489 103.462814 10.430819 103.50679 21.736731 103.705521 65.080727 104.062897 142.246521 105.044632 59.91684 115.053619 122.483498 141.06955 678.339233 152.061707 93.344009 153.070007 1156.713379 165.069763 3793.883301 165.077988 228.041245 166.077866 8633.493164 166.090469 38.410694 178.078979 99.839905 179.085846 1771.543091 179.105804 14.825187 181.101578 31316.376953 181.116287 201.365982 181.687057 10.833825 181.833069 37.596573 181.906342 27.494349 181.928848 26.32848 182.054382 13.606708 182.269547 14.748178 182.497025 23.482203 183.433121 10.866794 253.113708 37.84906 253.12204 1235.585938 253.13121 44.395992 326.210571 391.586456 326.223816 60.963924 END IONS BEGIN IONS TITLE=CCMSLIB00016266804 PEPMASS=426.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04691502 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1 INCHI=InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26) INCHIAUX=XDLYKKIQACFMJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266804 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266804 SCANS=2881 42.034271 66.0 60.055099 81.0 61.630539 54.0 65.037529 74.0 79.054665 474.0 81.069984 2594.0 82.454247 36.0 96.319115 90.0 99.080818 118.0 120.043716 118.0 131.061279 86.0 132.044861 64.0 145.074356 173.0 147.064407 105.0 150.898392 44.0 151.531876 111.0 157.062592 72.0 172.084824 182.0 174.081772 81.0 174.556641 11.0 175.05983 160.0 186.083237 98.0 189.075363 91.0 190.063614 64.0 190.299698 50.0 196.086731 104.0 206.072418 76.0 211.096634 132.0 213.111786 64.0 214.085037 118.0 214.094238 42.0 215.092926 265.0 225.076141 77.0 226.069229 100.0 239.090775 93.0 239.637512 11.0 240.087509 56.0 240.124008 58.0 241.096771 185.0 252.095261 127.0 252.117706 16.0 253.076233 79.0 253.096222 74.0 254.294479 34.0 255.08905 163.0 256.118195 520.765015 266.106781 134.0 267.102295 193.0 269.090546 1085.0 271.072449 78.0 271.111237 31.0 277.858276 126.0 283.970581 83.0 284.1138 30933.0 284.13089 101.0 284.378326 28.0 284.614075 30.0 284.849945 52.0 284.908264 48.0 285.127197 170.177429 285.138947 50.0 285.173431 33.0 285.184875 39.0 285.218536 13.0 285.263611 22.0 285.285126 167.399994 285.505066 15.0 285.661652 28.0 286.152954 27.0 286.312408 12.0 286.39212 44.0 286.418701 11.0 287.717316 14.0 329.142853 93.0 356.445648 29.0 364.178986 53.0 389.468536 11.0 392.291138 60.0 392.994507 81.0 426.661957 24.0 427.225525 197.0 581.806763 11.0 697.188049 11.0 853.553955 11.0 920.831665 11.0 952.749512 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266805 PEPMASS=331.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydroxyprogesterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3 INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266805 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266805 SCANS=2882 39.022503 31.647604 41.038216 92.856361 43.018303 515.706543 43.054359 120.947304 53.038311 47.259235 55.017689 100.777145 55.054031 201.843979 57.033314 38.546375 59.049034 46.56525 67.053513 224.751282 69.06942 210.292709 71.049049 48.699734 77.038506 204.23616 79.05426 784.786316 79.059853 69.549866 81.034554 69.0784 81.069908 694.908447 83.049339 316.450836 85.100601 57.123425 91.053459 291.275818 93.069908 252.378662 95.053337 23.533451 95.085098 389.142059 97.064346 2649.872314 97.072037 72.270569 98.103752 26.72007 99.04406 16.677145 99.080818 55.215393 105.069572 331.53949 107.084595 134.960175 108.056808 15.238225 109.064178 2937.560303 109.074211 63.326481 110.104767 23.607769 111.080208 45.110744 115.130806 16.83827 116.061455 38.651337 117.06942 61.337772 119.085258 162.69223 121.061638 75.494698 121.101494 170.592499 123.080658 535.03833 131.08609 199.379715 133.100662 59.975975 134.103256 106.256554 135.080887 44.448704 135.116547 116.389214 137.096588 33.710472 143.085052 74.337288 145.101379 189.714767 147.116241 27.058004 149.096146 100.950638 157.102356 115.551163 159.115845 137.270325 161.132278 29.197849 163.112839 74.443199 168.090958 33.695774 169.09993 68.684578 171.116272 59.202656 173.132965 45.701412 175.148026 87.336372 177.127686 79.063751 183.117096 40.240997 185.13385 48.068642 187.149582 32.316345 197.133377 38.508221 204.150299 35.60923 205.155853 53.988747 211.148987 81.701164 213.158279 62.00005 213.168396 39.3871 215.142914 61.147102 217.15773 39.668816 231.174866 17.703524 237.16304 72.501396 252.187897 56.736912 253.195267 158.451797 255.173508 41.190903 269.18866 46.621078 271.202545 124.360794 271.207397 37.735016 277.21875 36.525658 295.200073 41.612484 295.207336 57.058617 313.216766 86.834412 331.227386 151.351105 END IONS BEGIN IONS TITLE=CCMSLIB00016266806 PEPMASS=532.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aseripide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1 INCHI=InChI=1S/C26H30FN3O6S/c1-15(23(32)33)16-8-7-9-17(12-16)29-25(35)28-13-21(31)30-20(24(34)36-26(2,3)4)14-37-22(30)18-10-5-6-11-19(18)27/h5-12,15,20,22H,13-14H2,1-4H3,(H,32,33)(H2,28,29,35) INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266806 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266806 SCANS=2883 55.018204 94.990875 57.069973 191.890549 58.994823 104.843346 70.029465 158.420578 86.990166 336.437225 88.040329 247.701172 97.039261 195.400757 100.021713 1035.560547 101.059593 99.451714 109.04541 423.162018 116.034332 886.236511 120.080406 127.101921 124.055504 2368.068848 124.070145 47.096569 125.035011 221.36644 132.080032 224.575653 136.055161 1098.700195 139.001221 390.0 143.045288 432.479065 145.060852 729.54071 158.059158 272.30954 171.040314 316.324615 175.086411 2110.478027 182.043304 412.528809 203.079178 324.721588 221.091965 4689.435059 221.105286 106.93615 228.048813 3309.008301 249.087921 2138.667969 267.059723 3487.710938 268.068176 178.750122 285.057953 110.815987 285.071838 601.358887 311.050964 193.528458 533.368042 44.336903 END IONS BEGIN IONS TITLE=CCMSLIB00016266807 PEPMASS=554.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aseripide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1 INCHI=InChI=1S/C26H30FN3O6S/c1-15(23(32)33)16-8-7-9-17(12-16)29-25(35)28-13-21(31)30-20(24(34)36-26(2,3)4)14-37-22(30)18-10-5-6-11-19(18)27/h5-12,15,20,22H,13-14H2,1-4H3,(H,32,33)(H2,28,29,35) INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266807 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266807 SCANS=2884 59.049576 67.668266 123.040924 38.014671 123.052177 125.407028 151.073074 35.376389 191.103241 51.907459 209.08194 54.803925 235.128235 57.031414 243.075577 201.641312 250.03241 623.977295 250.04216 34.251492 251.124588 65.138985 271.069763 819.698425 289.0784 627.088684 307.050995 183.129684 307.149689 63.966061 314.111847 1190.671265 314.135162 97.066353 331.231934 54.630337 333.038055 33.645634 END IONS BEGIN IONS TITLE=CCMSLIB00016266808 PEPMASS=298.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ATOLIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)c1cc(C)c(NC(=O)c2ccccc2N)cc1 INCHI=InChI=1S/C18H23N3O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5,19H2,1-3H3,(H,20,22) INCHIAUX=MMPYYZUCLBHNSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266808 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266808 SCANS=2885 20.08913 29.270382 65.044762 2546.605469 77.042595 78.256874 78.0373 44.795815 79.056671 82.033783 91.057152 154.025391 92.051872 9757.600586 92.063599 71.420547 93.069588 32.367195 106.065491 342.294861 107.074051 1072.551147 107.096687 38.124985 108.082542 1595.127808 118.064941 100.592964 120.045029 19720.646484 120.056938 38.088181 120.060432 154.803543 120.720245 31.250288 121.077232 2987.217285 122.097717 101.020035 132.082397 87.79084 134.079971 61.797134 134.888474 54.689404 135.092102 49939.09375 135.106232 652.234863 135.167282 13.15106 135.189774 14.173676 135.430832 29.824018 135.438461 55.007526 135.743332 48.006996 135.993256 17.506817 136.029556 13.629026 136.074203 105.036438 136.087585 128.054031 136.451569 23.084291 136.504089 16.802206 136.905243 17.267706 137.073517 27.234814 147.093231 61.21677 149.107666 1200.05896 149.116028 28.917498 150.00087 23.205414 150.046463 44.398682 150.083496 116.031425 150.115173 58261.730469 150.130508 451.993988 150.470581 82.907387 150.478226 71.151016 150.810013 15.956811 150.877808 38.53159 150.901398 18.205446 150.978577 28.038637 151.042938 29.076441 151.082642 15.469743 151.094452 32.394508 151.102036 141.270981 151.191299 17.526987 151.29248 26.835457 151.625916 22.066006 152.05899 13.039136 163.124039 91.099541 176.098053 62.173706 178.145767 226.547089 179.153137 149.823624 237.104218 50.324703 251.138504 42.363182 269.134796 93.515236 269.15271 2305.799072 298.190613 509.337799 END IONS BEGIN IONS TITLE=CCMSLIB00016266809 PEPMASS=415.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naltrindole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c2OC3c4c(CC5(O)C6Cc(c2C35CCN6CC2CC2)cc1)c1ccccc1[nH]4 INCHI=InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2 INCHIAUX=WIYUZYBFCWCCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266809 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266809 SCANS=2886 27.510365 36.951824 39.036777 49.482872 41.052563 123.503174 43.053806 46.667366 44.061367 958.573669 44.067589 135.471741 53.048557 417.030792 55.062603 6905.222168 55.07312 46.269238 56.057522 1797.434814 68.054573 195.351044 69.074814 254.262238 70.070847 148.050964 79.058128 72.752037 81.074875 55.329334 82.069252 155.006409 84.083939 705.460144 96.082382 100.745461 98.098495 7770.405762 98.106827 67.119759 110.098602 51.367695 115.057602 106.770966 130.065735 867.9021 144.08223 314.753784 146.063614 48.415276 150.053726 61.337967 154.065323 49.874779 156.081894 176.911499 162.05423 127.750298 166.075317 68.054886 167.072632 77.795929 170.094818 71.969757 181.08786 70.902527 182.095932 281.546448 184.075699 97.642296 184.111237 111.845367 194.09584 108.899017 197.056229 51.045494 200.073944 101.934875 210.055832 59.832016 212.069672 363.448975 212.07399 12.572145 216.102539 233.060593 221.106918 47.377579 225.077026 81.067444 226.085709 281.003052 226.118774 41.994301 236.124954 71.822388 250.086761 111.250862 254.094162 451.382202 254.098358 83.975822 254.116867 266.019623 255.128983 61.646214 265.107727 72.171364 266.114716 163.570923 266.122131 388.256714 268.109772 33.36924 270.090759 36.433121 272.108948 119.765602 274.146118 108.853561 276.100189 85.63427 280.112152 961.233887 282.091553 3129.145264 286.085358 253.640274 288.102753 115.452538 290.098724 55.699116 291.106018 322.775482 291.120209 72.18306 296.106415 559.570068 299.095001 243.447113 300.102264 7945.643066 300.114166 94.803169 300.121765 32.926922 300.134674 41.137238 301.490509 22.731733 301.83017 28.720762 302.120087 218.574753 307.093719 91.440971 307.101685 85.209137 308.106262 2713.076172 311.09256 77.336723 312.101807 314.39328 314.115906 1003.44574 316.129211 112.696632 325.109985 125.904465 325.115845 203.801788 326.108337 132.041077 326.118225 1895.330566 327.101746 60.819942 334.12262 76.343254 336.142487 45.153751 338.11676 120.003876 341.128937 189.72908 342.134827 514.536743 343.144135 1673.481934 343.156525 14.288484 352.135559 56.740665 354.152222 130.737579 355.143219 579.259705 362.155975 72.417984 368.162933 103.471123 369.158112 193.898254 373.157959 56.567822 379.176514 113.165878 380.164062 254.518402 395.16925 47.56155 397.068176 10.635927 397.190796 14388.195312 397.211304 158.737946 397.223175 10.501813 398.80777 44.87561 399.354584 17.123857 399.56955 16.942581 399.695129 21.883509 400.270691 16.603642 415.201202 3496.032227 END IONS BEGIN IONS TITLE=CCMSLIB00016266811 PEPMASS=442.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dolutegravir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28) INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266811 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266811 SCANS=2888 271.067963 88.055122 299.052795 90.961433 299.063232 783.85437 442.119476 523.368774 442.139893 78.193047 443.129456 18.002758 END IONS BEGIN IONS TITLE=CCMSLIB00016266812 PEPMASS=420.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dolutegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28) INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266812 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266812 SCANS=2889 44.060955 117.046471 55.062965 32.46772 60.052433 71.967064 70.070473 18.270119 80.020042 57.52425 86.063087 241.055054 101.021355 37.482464 114.092102 499.216431 120.007576 130.59082 127.035965 8353.382812 127.06028 13.659466 127.837112 21.753269 136.003021 523.065002 136.012344 87.574776 164.353851 24.016668 177.0298 504.384644 183.010391 29.938543 249.08226 74.210365 249.089462 109.085442 277.08194 7937.00293 278.079102 97.291435 295.092163 690.331787 377.130707 363.509033 382.13269 16.149067 402.128632 52.899357 402.133972 40.000004 420.137817 654.212463 436.530396 11.248342 END IONS BEGIN IONS TITLE=CCMSLIB00016266813 PEPMASS=533.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160887 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1 INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33) INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266813 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266813 SCANS=2890 57.668858 10.859 84.047897 3542.02417 85.032753 556.324158 97.064575 76.776947 133.028992 59900.054688 213.093018 10.859 END IONS BEGIN IONS TITLE=CCMSLIB00016266814 PEPMASS=555.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160887 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1 INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33) INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266814 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266814 SCANS=2891 43.030746 68.576187 87.048431 62.628284 97.066826 67.856659 111.117966 21.756279 123.041855 122.360886 167.064514 52.39006 170.056335 136.277298 302.081268 41.026115 303.108551 49.37907 332.072968 274.392609 351.066528 127.885201 375.130188 389.535919 389.147583 65.03196 434.102325 696.712036 462.09903 529.832581 537.144714 101.658333 555.130615 38.359905 555.156372 3989.173096 555.182861 129.431152 557.156921 268.817963 1261.426758 11.017464 END IONS BEGIN IONS TITLE=CCMSLIB00016266815 PEPMASS=249.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Topiroxostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1nccc(-c2n[nH]c(-c3ccncc3)n2)c1 INCHI=InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19) INCHIAUX=UBVZQGOVTLIHLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266815 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266815 SCANS=2892 37.013687 82.383125 38.021225 109.504333 39.029236 437.203064 42.038837 61.900219 50.020405 22.960863 51.026859 938.222168 52.021694 63.682907 52.039635 54.896458 54.037701 233.36998 63.025536 315.239197 65.041183 4428.614258 65.04628 169.872147 66.036507 274.286407 70.390694 34.052006 78.035141 2210.922607 79.032974 105.843521 79.043167 7630.446777 79.052933 133.271439 88.019485 228.202469 90.033913 321.413757 91.042747 94.432701 92.050507 2298.786133 93.045639 513.559448 93.053261 55.602802 93.135231 44.302982 93.653336 11.35108 101.02951 53.624073 102.037453 76.651062 103.030037 134.005005 104.048851 289.6138 105.045189 6670.076172 105.055145 75.248726 105.132805 11.550484 105.713173 13.398919 113.039345 553.808716 114.033722 160.095718 115.027885 101.702347 115.054047 411.717651 117.044655 310.236877 118.039734 48.95118 118.052048 479.499725 120.055801 2849.071289 120.062317 102.001503 121.040138 51.512604 128.045441 74.007095 129.056381 131.237762 130.038162 208.696045 140.049393 5628.541016 141.044907 579.527161 142.041641 308.305328 142.064423 149.381729 143.04834 105.148186 143.054611 35.081852 153.045624 112.080566 154.042297 70.829697 154.065063 64.253944 157.06575 41.588116 166.040817 93.845169 166.052505 1171.87854 167.060394 4694.042969 167.075714 20.14357 168.055786 329.389923 168.070862 19.590792 169.048416 57.394112 169.076675 304.547943 177.045624 66.861603 181.062302 307.325043 185.072083 76.416 192.055405 245.335861 193.063171 2502.794678 194.070938 7631.631836 194.089203 41.064701 195.066086 127.245628 204.05426 588.086731 206.059814 159.042755 219.066406 460.094086 220.073166 1445.369507 221.081985 16587.640625 221.100677 53.281685 222.076172 82.544365 222.103653 25.005156 222.146301 24.370844 249.028381 25.864153 249.08847 19315.339844 249.22818 13.798618 249.875122 12.834086 250.0103 15.298138 250.18541 11.957987 250.299988 18.231007 END IONS BEGIN IONS TITLE=CCMSLIB00016266816 PEPMASS=326.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=midazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)-n21 INCHI=InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 INCHIAUX=DDLIGBOFAVUZHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266816 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266816 SCANS=2893 42.039543 392.003845 51.027191 111.471672 54.038025 239.188126 68.052536 141.859009 75.024956 221.697983 95.030304 284.470001 95.061653 355.559296 101.039886 468.519379 107.032089 61.221024 107.087601 32.307358 110.999405 145.814636 115.05442 244.393265 121.045036 280.644745 122.040192 375.942383 128.050385 665.755005 129.044907 187.853043 137.014664 297.868439 147.05011 246.606857 150.010498 72.495422 152.028122 211.712158 153.04628 185.542877 155.060867 242.656723 162.011124 270.037384 163.005325 385.782074 164.02858 244.488571 166.022659 96.270226 169.044708 38.537289 169.073853 118.562279 170.083328 250.675385 173.05014 140.91893 177.057327 167.419556 182.052231 191.376114 183.057144 210.15448 183.063248 158.094025 189.02005 624.57782 189.081161 206.420639 195.075928 45.281879 196.068146 378.793701 196.088882 49.124363 205.021484 87.516739 205.052246 301.255615 208.053619 455.956146 209.063156 1392.600708 214.077805 105.797935 222.071121 387.317139 223.07962 1203.716675 230.046249 542.34668 230.082245 43.228291 231.040726 151.816254 243.090714 108.987289 244.032562 3550.293701 249.082672 1102.907715 257.039093 187.719086 258.047119 962.908875 259.043915 75.88588 263.100433 202.350296 265.054749 367.515167 270.102325 120.000687 276.09491 61.745861 284.050934 276.121643 285.059265 2871.349609 286.050323 80.027313 289.052612 178.092255 290.108459 3467.449219 290.13327 105.770462 291.116455 14945.957031 291.136078 125.684235 297.054504 125.539894 299.075745 280.092529 306.076874 308.851593 309.053375 136.932693 309.059723 686.929626 311.0625 154.983398 325.076508 420.595245 326.040192 75.110382 326.085419 21860.982422 326.107208 75.66922 328.092743 101.73056 END IONS BEGIN IONS TITLE=CCMSLIB00016266817 PEPMASS=328.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loxapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266817 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266817 SCANS=2894 42.039597 1350.003662 44.05479 98.492722 51.026703 63.529293 52.566124 43.743729 56.053329 149.803741 57.058876 27.458855 58.068768 2230.305908 58.077267 34.73428 58.763954 18.114058 65.040771 55.960285 68.051727 115.820335 69.059448 61.1754 77.040359 169.519699 79.055809 141.347168 82.066574 126.379562 84.067726 49.322807 84.082245 2817.573975 84.0952 59.401611 85.077293 270.92804 91.054832 26.978895 98.082985 29.599104 99.092667 56.897675 104.050209 334.896088 106.067215 153.186874 107.049759 50.886425 108.044861 76.984764 118.064491 569.131226 120.044777 53.358948 125.987717 73.87722 126.006401 69.88311 137.984283 54.539181 140.050095 84.059418 164.049332 513.113647 166.067108 47.330704 173.015854 43.038162 180.072281 71.251671 180.080704 57.92844 181.083908 88.816383 192.044022 382.78656 193.052383 3780.391846 193.062851 131.812485 193.073135 108.039413 200.026657 527.100708 206.081039 58.833557 207.090485 116.882011 208.099106 112.501717 221.002258 22.437529 228.021408 1555.203125 228.034805 45.801315 229.018982 69.102829 230.01593 98.054405 235.087341 78.199821 236.089066 157.99559 242.038193 49.61319 243.07193 31.926762 244.050735 161.821335 254.037521 39.342751 257.048004 121.456367 269.05188 67.173485 270.813263 11.790668 271.046997 71.535339 271.063171 30695.416016 271.082581 203.485184 271.200836 12.989434 271.784973 20.256603 271.980927 20.358408 272.0802 94.399139 272.218628 27.96212 272.246185 14.517032 272.344269 21.822708 272.685913 10.911387 273.414062 23.419397 274.073639 10.886277 282.0578 44.474426 295.060669 66.797813 297.068359 137.643295 297.078674 4556.012695 298.074799 17.293468 299.087952 24.3589 328.111145 38.547714 328.121277 1351.284912 328.143738 31.714846 329.118774 30.98999 END IONS BEGIN IONS TITLE=CCMSLIB00016266818 PEPMASS=359.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fezolinetant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1 INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3 INCHIAUX=PPSNFPASKFYPMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266818 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266818 SCANS=2895 41.044403 135.073883 42.039181 251.031631 44.984951 58.428009 55.045601 72.458397 68.051628 209.926971 70.067383 1653.250977 70.071442 29.057833 71.991898 118.155945 74.008003 164.61171 75.025528 48.511017 95.029724 1919.298218 95.040733 13.746881 98.00708 62.880741 113.039825 266.708038 121.051689 161.699097 123.016876 44.368088 123.024055 12086.801758 123.035721 906.572754 125.019516 40.658691 126.011406 125.32798 153.023315 126.554398 166.042984 222.242554 166.06546 612.493164 192.081543 2186.292236 192.098724 36.275429 194.050385 295.723816 221.060349 296.081085 238.078308 83.161926 276.040863 39.350685 285.106323 17.907036 286.110809 382.456085 316.065948 159.174805 318.081573 75.443481 344.084045 98.197029 359.108948 1695.008423 359.128479 61.619068 END IONS BEGIN IONS TITLE=CCMSLIB00016266819 PEPMASS=443.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DOTARIZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1 INCHI=InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2 INCHIAUX=LRMJAFKKJLRDLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266819 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266819 SCANS=2896 60.008396 16.340372 77.040215 72.694046 84.068069 55.511017 91.05555 386.696533 99.092247 84.485901 99.397766 10.854459 105.034027 631.893494 108.083115 17.502045 115.055832 53.075634 128.062515 115.937149 141.069672 203.647781 147.081558 186.063858 148.08139 58.18877 151.054626 236.05217 152.061783 6097.418945 152.070892 127.320663 152.075394 48.561413 153.076035 25.777407 156.080551 75.972023 160.110367 55.00919 165.069519 5400.536133 165.089798 64.211006 166.095078 75.88343 166.6203 12.852262 167.010574 19.41263 167.027939 46.887085 167.048233 12.532446 167.059082 104.679794 167.085251 66124.398438 167.101059 446.754761 167.164612 12.671298 167.20932 11.145855 167.461441 37.869167 167.470306 36.408012 167.690308 23.560961 167.770737 24.292635 167.786545 16.733704 167.807434 26.419664 168.062408 15.186804 168.152725 21.477333 168.228546 12.631746 168.252121 10.70577 168.272186 16.398928 168.402649 23.727842 168.707397 23.379545 168.911758 10.906728 169.098633 35.366711 169.221085 10.516016 179.060471 98.933487 191.10405 166.927856 213.137726 338.302643 213.143524 24.667427 275.175903 858.474976 END IONS BEGIN IONS TITLE=CCMSLIB00016266820 PEPMASS=454.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=317318-70-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27) INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266820 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266820 SCANS=2897 44.98502 163.334534 70.997139 4782.879883 85.011345 1975.014404 85.018456 88.901825 86.019455 2394.561279 88.015366 84.992729 139.022217 187.309097 147.026917 914.858215 165.037827 115.472725 172.036423 502.632721 183.040329 549.715942 188.053085 5487.700195 188.069077 36.890911 188.999603 358.95639 190.047882 164.578201 196.014557 71.167282 198.033722 288.480011 199.059128 87.280006 211.04216 218.567291 237.040497 49.119999 256.040375 6730.791504 256.06015 32.880001 256.799011 57.589085 256.974792 32.723633 256.987396 42.52364 257.048615 100386.117188 257.067932 2446.307617 257.386932 16.367271 257.513275 96.539795 257.525055 112.332947 258.023224 33.363636 258.039886 212.090927 258.080414 52.727268 258.164276 69.094681 258.230774 11.250909 258.2742 36.218178 258.364807 52.738178 258.528046 29.130911 258.701233 24.483633 259.043701 1924.250122 260.35202 40.389091 454.035889 17.629091 454.075317 15598.801758 454.098389 152.665466 455.100861 136.159988 END IONS BEGIN IONS TITLE=CCMSLIB00016266821 PEPMASS=325.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nitracrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCNc1c2c([N+](=O)[O-])cccc2nc2ccccc12 INCHI=InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20) INCHIAUX=YMVWGSQGCWCDGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266821 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266821 SCANS=2898 25.21463 47.107227 56.052147 133.915268 58.068382 7949.750488 58.07753 65.618614 67.055969 59.805786 71.076401 224.096039 84.081894 130.039841 86.09771 5167.079102 86.110199 45.680229 87.10627 58.086239 102.092064 219.626328 179.072281 924.229919 194.083817 1797.339966 194.095825 112.261871 206.0961 716.57373 207.078949 339.227051 207.088425 180.774704 221.108505 244.811783 221.120071 50.16296 224.082123 120.259026 225.065399 2732.218262 232.086563 93.877274 246.103027 44.575459 280.108002 599.978088 325.164581 52.142998 END IONS BEGIN IONS TITLE=CCMSLIB00016266822 PEPMASS=356.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3013040 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2c3CCN(C)Cc3c3[nH]c(O)c(N=O)c3c2)cc(F)cc1 INCHI=InChI=1S/C19H18FN3O3/c1-23-6-5-11-12(13-7-10(20)3-4-16(13)26-2)8-14-17(15(11)9-23)21-19(24)18(14)22-25/h3-4,7-8,21,24H,5-6,9H2,1-2H3 INCHIAUX=OOACMXQYMVATQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266822 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266822 SCANS=2899 44.054726 5816.915039 44.062786 128.849716 45.051613 96.441589 163.057602 115.116829 225.059921 98.638191 238.09111 177.172409 247.064667 54.656715 249.078857 53.141018 251.061005 123.892433 252.081406 90.211533 253.078705 314.261444 265.073273 46.901699 266.085571 866.142029 268.10025 990.853943 269.084076 318.335571 279.092773 436.539886 280.064026 219.86824 281.107788 1351.714844 283.089081 110.545547 292.063324 240.988678 295.088379 475.441071 297.098572 528.247192 300.089752 96.469376 306.105591 190.812668 308.091827 132.502838 310.115845 93.248581 313.098053 1718.084961 336.114471 72.211533 338.131897 1669.139648 356.140442 1258.52478 END IONS BEGIN IONS TITLE=CCMSLIB00016266823 PEPMASS=441.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prednisolone phosphate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28) INCHIAUX=JDOZJEUDSLGTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266823 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266823 SCANS=2900 43.022919 111.893784 55.057972 147.490936 69.03566 110.754532 78.883698 35.463943 79.055748 204.329666 81.071533 62.139252 81.082008 72.995026 91.05584 503.83374 93.070892 269.325745 95.04866 178.815628 95.085472 88.854706 97.064461 217.993958 98.985733 493.662537 105.070778 469.711548 107.085915 125.239433 109.066154 136.542099 117.069771 166.531082 119.086105 578.664307 121.065048 1939.674927 123.117966 110.42984 125.058472 96.357727 128.062836 103.145294 131.084183 306.709412 133.064896 271.979034 133.099487 185.235519 135.080429 663.662537 145.099823 263.551056 147.080566 2772.416748 151.074036 87.301598 153.070343 134.888809 155.086075 159.536057 159.079803 285.157379 161.096741 309.130371 163.073563 102.301598 171.080444 1544.381958 173.095917 1322.614746 184.086731 83.173355 187.112015 205.436951 197.097473 265.262512 208.087769 126.196449 209.096848 281.8508 211.113327 130.267487 221.096497 221.430908 223.111496 501.469055 227.144226 161.703369 237.127808 503.854828 239.143143 1155.802979 247.106476 202.167313 249.127716 151.623871 251.142883 200.481003 260.119476 75.301598 263.14325 206.949905 265.158691 433.91687 266.12796 118.626289 274.135529 408.901947 274.858459 10.407815 279.13858 90.642273 280.179138 55.921848 283.16684 201.855774 289.160309 675.926636 307.167053 282.402832 307.17688 88.066071 423.161011 55.598225 END IONS BEGIN IONS TITLE=CCMSLIB00016266824 PEPMASS=520.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GISADENAFIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(-c2nc3c(CC)n(CCOC)nc3c(=O)[nH]2)cc(S(=O)(=O)N2CCN(CC)CC2)cn1 INCHI=InChI=1S/C23H33N7O5S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29/h14-15H,5-13H2,1-4H3,(H,25,26,31) INCHIAUX=YPFZMBHKIVDSNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266824 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266824 SCANS=2901 42.040722 161.032181 44.054424 398.971344 56.053669 614.196838 57.04689 34.630081 58.068642 2259.978027 59.052418 666.562317 60.020588 16.476349 68.051208 99.614296 70.067093 1511.912354 70.074005 70.865746 72.082939 12327.802734 72.092552 124.261917 81.044876 98.286324 82.066437 98.768402 83.061531 1464.247314 84.082581 1034.601685 95.061226 103.687912 96.068832 880.527893 98.084305 540.21875 99.092636 2459.956787 99.149879 17.288303 110.081917 82.110146 111.092117 7485.305664 111.099777 176.05957 112.114532 44.250965 113.100388 101.132683 113.10759 2846.952637 114.09285 79.758888 115.12262 407.917389 115.137474 41.369526 122.023521 615.87146 138.064651 166.275894 149.068115 80.834793 149.106476 129.608887 150.055435 400.868561 177.068375 283.762695 196.10965 215.555588 271.117584 66.462151 284.115784 64.274178 286.13559 147.30719 287.111359 271.145203 299.114746 1239.268433 313.154602 57.395447 314.122803 130.055496 314.128815 340.099854 316.14267 1407.831543 317.136688 47.580807 330.121155 313.843811 332.137054 1223.084106 333.49707 18.19219 342.155762 404.730469 343.15448 122.010902 344.171692 2476.233643 356.169098 114.903763 359.157013 136.93486 360.165985 1919.07666 364.106598 110.570808 378.091492 46.00724 380.098267 80.360977 380.109863 97.299759 408.134674 431.051727 428.243469 67.544571 456.268768 50.838409 464.174469 160.602188 492.204742 2027.827515 492.237518 58.097942 520.234436 12026.436523 520.254761 45.71759 520.324829 54.970947 521.295593 62.454182 END IONS BEGIN IONS TITLE=CCMSLIB00016266825 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydrocortisone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266825 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266825 SCANS=2902 43.02343 490.537872 53.043945 136.334061 55.023537 112.23983 55.057747 149.182358 57.036808 289.45813 67.05677 277.959564 69.036194 153.846008 69.072556 286.345154 77.04055 472.195007 79.056 773.435669 81.071236 435.761017 83.051376 372.819214 91.054947 1204.338013 93.070618 850.460449 95.085457 278.443665 97.065529 1509.075195 105.069984 1249.238403 107.04924 242.468582 107.086128 542.637146 109.065216 1310.245972 109.732185 12.632021 111.044693 112.119904 111.081589 79.348747 115.054382 347.978027 117.071274 416.660522 119.085289 1043.903809 121.065063 3974.708008 121.101814 113.11731 123.080719 1077.064087 128.062515 281.554535 129.069336 429.759491 131.085495 883.631592 133.062439 49.465076 133.10112 289.325928 135.080215 139.495529 135.118134 155.064621 137.060318 104.461685 137.095703 130.38736 141.069168 192.207016 143.085037 523.936096 145.06488 159.487534 145.100967 708.444519 146.731079 45.446056 147.082657 161.735504 147.116501 1288.479736 153.068237 80.975319 155.086411 167.278885 157.062546 93.470871 157.100037 248.553543 159.080429 227.587845 159.117615 483.47113 161.096451 400.844299 163.073456 78.174332 163.110916 312.843201 166.076431 52.497936 167.086685 88.670052 169.101517 299.564636 171.118332 86.790901 173.094925 74.338844 173.132889 208.917923 175.111206 117.167313 177.089584 86.196251 181.105011 87.825897 183.117676 260.255219 185.094299 226.056839 185.133835 233.520905 187.111893 242.339859 189.127792 181.120651 195.116669 225.212387 197.131454 122.126564 199.112213 162.941727 199.144928 93.499245 201.124481 91.85984 201.167007 37.890461 203.104721 65.604591 209.132797 116.737663 213.128021 135.305771 215.146271 102.961502 222.133133 53.423294 223.148712 92.286888 225.12886 247.738953 233.131119 43.132404 235.147461 82.279137 237.16626 82.717682 239.142639 268.147919 241.156815 323.453827 241.191696 21.131617 243.174789 161.094955 249.165009 163.530914 251.181274 113.165405 253.159546 157.146561 259.17215 58.579025 267.177979 203.658691 268.172455 90.962967 268.183746 235.147446 279.17572 59.506939 281.194031 142.428986 285.18689 68.745636 291.174927 153.596985 297.185211 146.522507 309.177399 192.457687 309.187286 444.325775 312.170746 42.449642 316.198212 84.470062 327.195343 304.742065 328.203064 100.23217 345.201111 88.046967 363.217499 63.487934 END IONS BEGIN IONS TITLE=CCMSLIB00016266826 PEPMASS=393.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Parecoxib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22) INCHIAUX=TZRHLKRLEZJVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266826 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266826 SCANS=2903 34.555157 11.0 43.564304 11.0 44.196724 11.0 45.526085 11.0 53.107498 11.0 76.670158 11.0 83.510498 11.0 87.771507 11.0 103.695984 11.0 131.770889 11.0 147.396057 11.0 148.312729 11.0 150.902283 11.0 154.543427 11.0 155.497711 11.0 196.464767 11.0 245.099701 11.0 256.75235 11.0 258.537201 11.0 317.214417 11.0 336.002838 11.0 347.898499 11.0 379.607147 11.0 380.452179 11.0 394.799469 11.0 400.663025 11.0 424.83432 11.0 534.319885 11.0 542.717285 11.0 548.690369 11.0 552.508484 21.0 588.365723 11.0 601.590393 11.0 602.546143 11.0 611.321838 11.0 615.725708 11.0 638.855103 11.0 645.988892 20.0 648.226318 11.0 651.509521 11.0 666.767822 11.0 710.735657 11.0 722.998169 11.0 765.013245 11.0 792.503113 11.0 877.270935 11.0 880.101746 11.0 886.431641 11.0 902.478333 20.0 918.992737 11.0 937.618286 11.0 941.277161 11.0 944.904541 11.0 989.669006 11.0 1103.24353 11.0 1118.173706 11.0 1139.876587 21.0 1159.348022 11.0 1201.877197 11.0 1231.817017 11.0 1262.817627 11.0 1266.370361 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266827 PEPMASS=371.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Parecoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)NS(=O)(=O)c1ccc(-c2c(C)onc2-c2ccccc2)cc1 INCHI=InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22) INCHIAUX=TZRHLKRLEZJVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266827 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266827 SCANS=2904 43.023766 177.502853 55.021553 237.874863 56.053032 143.303436 57.037437 73.649422 77.040855 256.027008 91.055473 174.192352 93.069817 68.573036 95.084846 19.773888 103.054504 752.042419 103.071068 11.84074 105.033569 42.140732 107.087219 36.126392 120.080246 38.01022 121.0644 127.874161 130.066544 59.613102 131.049423 451.267334 132.049561 28.510492 132.056793 706.037903 132.068741 23.043629 147.0439 65.51461 149.055801 36.701511 149.060593 275.899506 165.069809 328.503906 179.072678 29.115993 179.085403 36.27586 191.070816 65.109116 192.080444 393.606995 193.061768 25.796446 195.012848 32.092243 195.26355 13.324962 204.08078 32.502666 205.087921 125.428619 207.091721 65.84816 208.076324 199.53923 219.068176 331.32251 220.075058 338.638092 233.083862 186.741638 234.090912 528.431396 250.087021 360.957855 315.080475 253.113342 371.111511 60.933708 END IONS BEGIN IONS TITLE=CCMSLIB00016266828 PEPMASS=341.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Norethindrone acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3 INCHIAUX=IMONTRJLAWHYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266828 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266828 SCANS=2905 41.044472 93.273743 43.023216 2810.629883 43.029461 68.643959 53.042053 409.97464 55.021076 688.7323 55.057953 1737.712769 57.073296 86.900513 65.041298 615.37323 67.056587 2050.982666 67.065643 223.557144 69.072266 223.596909 77.040001 3243.553711 79.055771 4852.738281 79.061264 108.120636 81.033867 261.940369 81.071213 4236.619629 83.050362 6322.943848 91.054993 9406.996094 91.067276 172.662659 93.070824 2612.089355 95.049599 361.970764 95.086533 1095.739502 97.065132 390.807678 102.043571 86.68586 103.054718 888.835388 105.069954 5568.272461 107.049477 2976.531738 107.085594 1186.876709 109.06517 10678.496094 109.103897 442.56015 111.081688 222.05307 115.054596 2935.38501 115.068634 35.253544 117.07003 4372.475098 119.085785 3940.740967 121.065445 390.496124 121.100861 493.662659 123.081017 505.264008 127.052475 140.080795 128.061951 2793.218262 129.069916 3614.73877 131.084991 3371.788818 131.095718 128.059082 133.064606 945.804932 133.101212 930.660339 135.079758 908.896912 135.116486 286.260834 137.095688 190.004517 141.069458 1849.290649 143.085129 3257.037109 144.107178 97.646973 145.062378 184.779327 145.101273 2322.067139 145.120316 60.037388 147.081177 369.897308 147.116913 654.690369 149.095886 895.358154 153.069077 293.226166 155.085037 1146.860107 157.064499 299.710571 157.101761 1393.962524 159.080643 533.438354 159.11673 1259.058105 161.095139 733.251404 163.111954 763.184692 165.070312 130.449509 167.085556 458.193024 169.10173 1222.330078 171.08284 128.886337 171.117218 2315.945312 173.094421 412.480865 173.131104 306.350006 175.113388 248.771317 179.086594 457.725067 181.100342 902.811707 182.108139 98.390419 182.11702 122.608078 183.079605 182.006027 183.115967 1227.247192 185.096466 164.331329 185.131912 803.940125 187.113266 267.477234 187.148697 112.430809 189.127304 460.260193 191.084808 160.760635 193.101944 306.134552 195.11554 532.737 197.131546 262.056091 199.110626 249.114777 199.149017 538.76001 201.127029 263.747955 205.102234 142.788361 207.115479 538.524292 209.131393 466.973389 211.114075 493.512238 211.147354 603.513123 213.12822 182.673187 215.144348 78.079285 220.123657 154.765152 221.130386 757.31958 223.148422 983.16571 225.124176 224.626282 231.173431 262.041901 235.147324 307.985016 237.164841 438.714539 239.142441 214.152557 239.178894 300.715088 239.18779 99.883324 241.153122 72.489899 247.147278 93.412117 248.156113 198.936401 253.159058 361.213135 255.173386 167.718735 257.188965 264.510101 263.177765 627.765808 266.166168 176.527283 281.189972 721.099182 299.200348 627.468811 341.210327 230.981308 END IONS BEGIN IONS TITLE=CCMSLIB00016266829 PEPMASS=294.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Daca [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12 INCHI=InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22) INCHIAUX=XBGNERSKEKDZDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266829 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266829 SCANS=2906 42.02755 90.929848 43.009796 72.180855 44.041664 153.674774 45.025383 361.165741 70.061028 392.432739 72.076897 3036.295898 151.05394 1024.946655 169.065964 253.528625 177.05687 264.552917 178.064789 5527.062988 192.0793 81.04406 205.076294 8125.235352 205.969528 22.846563 206.060455 10962.831055 249.10231 20009.787109 249.120697 174.321716 END IONS BEGIN IONS TITLE=CCMSLIB00016266830 PEPMASS=466.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6079446 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN(S(=O)(=O)c2cc3c(cc2)cc(Cl)cc3)CC2(CO)OC3(CCNCC3)CN12 INCHI=InChI=1S/C21H24ClN3O5S/c22-17-3-1-16-10-18(4-2-15(16)9-17)31(28,29)24-11-19(27)25-12-20(5-7-23-8-6-20)30-21(25,13-24)14-26/h1-4,9-10,23,26H,5-8,11-14H2 INCHIAUX=TZLXIURGSXTCAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266830 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266830 SCANS=2907 44.041664 269.248627 56.043381 454.539124 67.048721 351.885895 68.045013 241.074844 69.040466 268.1586 69.065346 486.332367 79.050644 494.341248 80.046791 424.128204 81.041466 232.762878 82.062149 1652.807007 84.077446 1238.797729 93.068001 82.32531 94.062752 2494.558594 95.057785 101.481285 96.078598 9971.69043 97.037544 209.721024 98.094475 976.300537 108.079239 414.930359 114.090515 264.130066 117.051773 40.01963 120.078705 406.134521 123.06768 141.052612 123.090004 291.305664 133.075928 338.861816 137.106552 264.828827 138.090561 587.679749 148.098099 495.246765 151.085342 330.647675 153.102066 472.635132 159.090851 118.052605 161.015625 765.918884 163.085846 308.312744 165.100861 334.611359 168.112854 184.672852 176.093552 65.538345 179.02681 119.670242 179.078568 86.745094 189.021164 1108.792969 191.015869 264.989258 193.097595 527.198608 195.13707 86.476837 204.115036 678.302979 222.125671 399.48349 224.977615 1546.040649 226.973816 411.032166 240.134613 474.293091 326.02597 1262.080322 367.067749 266.582825 377.068817 53.797699 394.100922 299.78067 418.099396 85.424232 419.083618 832.295898 431.103516 156.688034 438.099182 81.584663 448.107391 1466.201416 466.122925 1145.621826 468.117126 327.035583 END IONS BEGIN IONS TITLE=CCMSLIB00016266831 PEPMASS=308.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Orteronel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cc1)cc(C1(O)CCn3cncc31)cc2 INCHI=InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22) INCHIAUX=OZPFIJIOIVJZMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266831 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266831 SCANS=2908 40.010098 204.320084 42.027248 58.836601 52.996174 110.553841 54.02758 201.829575 55.01199 315.104156 58.023003 4396.566895 67.02433 3146.439209 68.008675 3848.741943 69.041344 295.312714 81.04155 722.410522 94.982674 184.920975 94.988792 66.969521 95.021835 97418.242188 95.033676 1599.317017 95.05838 100.989609 95.304062 209.122879 95.310326 136.748093 95.542763 14.778542 95.662048 16.019594 95.767548 10.108247 95.853645 12.966006 95.874168 10.712425 96.061363 39.763073 96.065979 162.058899 96.071106 27.597761 96.079811 50.590275 96.144852 37.375313 96.17688 56.028225 96.417282 29.851341 96.46563 17.097513 96.529793 39.534893 113.032829 2580.636719 113.045769 42.669533 115.05249 222.935532 125.037903 1321.764526 127.052505 623.773865 129.068619 6441.838379 129.08287 91.422859 139.052689 35.561134 143.049423 88.589859 145.065689 232.71991 153.03302 2178.267334 155.083481 147.672012 156.075089 73.23983 156.081406 93.374588 165.069077 35.642258 169.086197 35.803368 183.067734 145.743668 184.075867 125.561592 186.091644 13292.663086 189.068985 112.904816 210.091309 55.651886 212.071106 2224.486328 212.080383 335.299744 223.086121 217.28746 231.09375 146.447311 233.107803 402.942719 234.122208 58.542683 235.086838 137.090363 240.100906 225.451706 251.120422 106.63485 259.086426 91.43161 277.095184 377.69342 278.100616 119.420349 280.108185 6197.174316 280.120636 73.762268 308.138947 14753.487305 308.158813 45.3158 309.167816 109.640083 END IONS BEGIN IONS TITLE=CCMSLIB00016266832 PEPMASS=304.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=216699-96-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2nc(NC3CCC(O)CC3)cnc2c1 INCHI=InChI=1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19) INCHIAUX=CYVRFHRDWQAJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266832 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266832 SCANS=2909 39.013634 1271.796387 51.016865 190.48233 53.032101 3232.668457 55.048225 1572.419922 65.033615 1141.826172 77.034874 1764.676392 79.050766 11752.408203 80.064636 119.378616 81.066772 20637.773438 81.07489 195.908508 91.039551 1440.396851 101.025513 91.106201 106.050255 118.594872 117.043587 80.527206 118.028908 23.399052 119.03511 566.362671 128.035858 973.030396 132.006287 79.992058 134.059265 922.516418 145.039566 1241.631348 145.063293 1203.722656 146.023926 266.564087 147.031158 1986.729736 147.050705 121.296486 156.031464 339.142487 162.065735 6994.749512 162.073547 151.771011 163.047745 170.129578 173.036179 760.043091 173.056976 181.601974 179.078522 78.948326 189.066193 4526.792969 189.084763 92.408012 190.082397 134.411484 191.068878 3862.727051 191.076767 335.678223 205.08403 132.955124 206.092529 19791.808594 207.076752 495.120605 288.135773 61.586769 289.141357 74.473579 304.1651 1444.134155 END IONS BEGIN IONS TITLE=CCMSLIB00016266834 PEPMASS=301.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Irloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21 INCHI=InChI=1S/C16H13FN2O3/c1-2-18-9-11(16(21)22)15(20)10-7-12(17)14(8-13(10)18)19-5-3-4-6-19/h3-9H,2H2,1H3,(H,21,22) INCHIAUX=RZLHGQLYNZQZQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266834 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266834 SCANS=2911 43.008785 29.914963 55.046829 26.739075 67.037117 146.792282 94.071411 13.411502 95.084229 24.520662 148.05423 24.756392 152.049469 27.598122 159.048386 24.440016 160.055145 109.602158 171.047592 10.277713 172.05513 514.773254 172.088303 21.141716 178.051697 49.214127 187.067276 103.067131 197.049942 19.481756 199.067215 239.276993 207.089203 25.379887 210.060028 21.215195 212.074982 48.651875 226.051224 43.383633 227.062393 76.96122 227.09407 42.705723 239.096985 18.521013 254.048477 245.557281 255.056564 611.926636 255.092392 35.861012 279.813843 10.00929 283.072754 44.147522 283.087769 3308.244629 283.104431 15.794513 284.100098 45.125305 301.09726 91.412178 301.103638 19.579075 END IONS BEGIN IONS TITLE=CCMSLIB00016266835 PEPMASS=272.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ftivazide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)ccc(C=NNC(=O)c2ccncc2)c1 INCHI=InChI=1S/C14H13N3O3/c1-20-13-8-10(2-3-12(13)18)9-16-17-14(19)11-4-6-15-7-5-11/h2-9,18H,1H3,(H,17,19) INCHIAUX=PSWOBQSIXLVPDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266835 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266835 SCANS=2912 39.007202 64.488739 39.022636 258.909302 42.033783 430.581329 51.023132 200.950165 52.018032 130.064789 53.038895 918.53186 54.033112 94.507309 65.038971 232.730026 66.033936 2993.655762 78.033554 2222.851074 78.04184 155.29068 78.046288 86.019241 79.026978 51.161781 79.0317 90.247871 79.04174 14618.199219 79.049217 289.781158 79.055832 67.517944 79.901375 18.827564 80.041901 136.028183 80.049438 15628.742188 80.059959 165.804977 82.041687 71.027336 91.028816 108.727638 93.033104 433.006714 93.038551 142.347763 93.044418 2596.700928 94.028236 99.935913 95.060425 1231.546509 105.0354 87.500374 105.04451 10730.272461 105.05677 45.660492 106.028336 255.63414 108.021637 107.472618 109.054207 148.642593 110.036415 511.209045 117.02076 61.018147 119.023849 300.101837 120.055473 908.788757 121.039398 13122.025391 121.815186 21.625963 122.035805 192.686066 123.055298 3869.406982 135.031113 1287.423828 137.046204 258.636169 137.059433 339.380524 150.053024 188.288925 152.070816 398.640076 166.074295 114.913788 200.07341 71.469482 228.077194 73.029419 229.081512 259.226624 244.105545 96.088257 257.079987 172.199905 272.102448 1849.332275 END IONS BEGIN IONS TITLE=CCMSLIB00016266836 PEPMASS=294.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levoprotiline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCC(O)CC12CCC(c3ccccc31)c1ccccc12 INCHI=InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3 INCHIAUX=FDXQKWSTUZCCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266836 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266836 SCANS=2913 43.018581 236.141312 44.049561 2678.082764 67.054588 117.038887 70.065422 480.223114 72.085365 14.248552 74.059593 159.860687 91.054115 2707.954346 115.053917 372.690704 117.069992 372.427399 141.070129 2482.913086 152.062073 94.952362 165.069504 104.433289 167.086441 573.08136 178.079712 619.03009 189.069672 196.278381 191.086029 12619.145508 191.102188 33.146896 191.127457 17.05138 202.078003 3157.105713 205.098587 182.087936 212.842163 41.689194 215.086365 748.542603 216.992111 51.184551 217.101303 26756.316406 217.117935 104.180801 217.992279 91.49987 218.722427 28.970945 219.117874 165.494873 230.10968 80.123505 245.135941 221.313034 249.10463 78.344421 266.146332 69.681244 266.155151 369.385559 276.176178 635.5177 294.183929 475.484497 END IONS BEGIN IONS TITLE=CCMSLIB00016266837 PEPMASS=367.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KT 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1 INCHI=InChI=1S/C16H22N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,17,18,19) INCHIAUX=XEMQGFBCRICHHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266837 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266837 SCANS=2914 21.42037 27.907829 68.997856 15.073982 93.070572 28.229706 118.039932 30.302656 131.050064 63.028008 132.055817 50.944523 132.06691 33.932762 132.072388 43.530003 133.071747 62.755547 139.074234 16.939667 145.063538 68.640068 146.032669 54.126194 146.073151 46.878017 147.052521 61.382145 147.057449 19.489819 147.090469 54.228874 148.047562 32.959354 149.056122 74.647079 150.040695 46.183445 154.79187 42.825607 157.074463 18.224874 158.072052 37.116684 159.07933 299.518524 160.063293 203.814285 161.059479 66.330078 162.066864 130.46521 163.113007 36.144398 171.080307 61.700382 172.087891 33.831524 173.058136 82.957367 173.07283 39.337402 173.092773 66.995499 174.06572 405.938171 174.080307 165.942993 175.049164 33.676819 177.046799 29.633581 177.054352 265.797363 183.079269 28.782001 185.058243 111.832527 185.094315 61.803703 186.066284 220.407928 187.038498 25.686153 188.04657 113.225304 188.05687 73.307228 188.081512 358.751038 189.032318 49.751194 190.03389 17.421896 190.054947 19.231174 190.060837 258.016144 191.068939 282.916992 198.060059 28.764412 198.069473 73.358788 199.075623 40.762177 200.082809 247.210251 201.05249 81.712791 201.059616 39.26054 201.089539 984.433289 202.0616 331.137024 202.07724 44.953636 202.097641 111.568886 203.097244 80.744301 204.077591 591.116394 205.059326 108.049042 211.062698 16.25749 214.055161 25.030563 214.062759 382.168274 215.060501 119.297485 215.103149 70.976448 216.068878 66.202911 216.077499 550.414124 217.073929 38.794651 217.084122 927.369812 218.053467 132.529861 218.060516 31.379595 218.109222 27.839468 220.07193 330.188019 220.083527 261.293518 222.103577 52.486351 228.077042 183.22406 232.072342 610.683594 233.083527 44.945145 233.091599 41.839676 234.087616 3331.865723 234.109207 35.387054 235.083038 72.481544 235.108704 162.270966 242.090988 22.803207 243.099884 32.169098 244.109894 43.584671 245.116653 33.823711 246.08847 201.707458 246.121399 80.926308 247.097061 323.883484 248.084656 40.976341 248.103256 9381.024414 248.113388 50.974873 248.118774 31.577173 248.127106 26.206535 250.100296 69.543869 262.105133 24.208624 262.118561 24984.224609 262.138123 109.800041 263.133392 42.564056 263.141052 36.242252 263.148315 25.876417 274.117371 97.189362 275.118774 26.515736 275.127869 170.861404 276.134125 2713.362305 276.159729 35.145695 278.108337 15.214457 290.144073 62.874012 290.153961 32.609646 291.124878 48.44276 291.156647 166.456482 291.163971 32.064587 304.165131 119.601921 305.137146 48.198841 306.134247 156.68335 306.144501 1645.164551 307.154266 33.551399 320.160583 427.293213 367.201782 20.564585 367.213226 37.607204 END IONS BEGIN IONS TITLE=CCMSLIB00016266838 PEPMASS=274.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=181144-66-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)NN=Cc1ccc(Oc2ccc(F)cc2)cc1 INCHI=InChI=1S/C14H12FN3O2/c15-11-3-7-13(8-4-11)20-12-5-1-10(2-6-12)9-17-18-14(16)19/h1-9H,(H3,16,18,19) INCHIAUX=MHUUDVZSPFRUSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266838 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266838 SCANS=2915 39.023781 61.514359 43.029766 68.225082 44.013241 69.758224 51.023251 33.273567 53.738907 18.394983 63.022408 38.349846 65.039116 81.923546 69.008926 54.671497 75.022514 55.733543 76.030937 178.110428 77.037712 404.131927 83.029236 164.938629 89.038895 59.047485 90.034126 86.850067 90.042717 50.656704 92.02552 52.963989 92.048424 42.883984 95.029099 201.852203 96.037888 71.164406 103.042152 512.334229 107.029236 27.851028 109.044411 90.29261 111.024521 133.232483 112.032921 249.203064 119.059341 43.569569 120.045418 109.523392 120.070358 35.892735 132.98793 27.958616 133.044937 2702.848877 133.054688 98.432083 134.05191 32.824619 139.054184 348.504059 146.048904 113.653191 152.062744 61.070747 157.045792 81.193184 159.060577 2416.250488 161.034012 26.124771 172.0672 27.801245 183.063995 39.566792 184.056198 49.042702 186.05069 50.538334 186.072296 72.962067 187.055557 201.949692 188.055252 21.057093 200.063446 79.239822 201.07402 57.578743 205.069534 20.383707 206.07016 24.804443 214.066391 3220.996582 214.075089 26.582359 215.058807 47.224186 215.074203 3302.212402 215.084229 68.51741 215.094452 11.812565 215.882172 13.984676 229.075851 21.179829 231.092606 79.244766 239.052734 12.39843 240.049026 30.776903 257.072968 1892.222046 END IONS BEGIN IONS TITLE=CCMSLIB00016266839 PEPMASS=317.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etocarlide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(N=C(S)Nc2ccc(OCC)cc2)cc1 INCHI=InChI=1S/C17H20N2O2S/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,22) INCHIAUX=PRXHANOJNVGVGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266839 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266839 SCANS=2916 65.039177 262.025177 77.038582 134.614059 93.033264 261.267853 94.039803 518.374207 109.050262 189.866577 109.059631 69.15744 121.06649 110.774422 125.005951 58.031364 138.091187 710.585327 152.017227 323.311768 180.048691 371.018982 END IONS BEGIN IONS TITLE=CCMSLIB00016266840 PEPMASS=291.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trimethoprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC INCHI=InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) INCHIAUX=IEDVJHCEMCRBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266840 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266840 SCANS=2917 43.021397 725.71521 54.027592 723.846985 68.032639 1142.909546 68.994186 124.764519 69.027687 117.446396 77.035294 297.300507 79.051422 316.384888 81.031342 111.275925 81.041862 9656.157227 81.054276 141.72583 83.044914 850.282898 91.051514 518.44458 93.031075 287.804901 95.046768 400.927887 97.061562 119.762764 103.051926 261.235474 103.157021 10.72232 105.032379 119.275925 106.039291 749.203552 106.064217 146.173981 107.046638 427.043884 107.05722 103.179245 109.050285 1115.052124 109.062447 184.945511 110.057259 10070.197266 110.075867 51.21793 111.073631 112.613358 112.250648 10.555361 115.052681 639.778503 116.04805 94.608086 117.056503 139.267151 119.046776 86.778557 121.075089 273.523682 123.04306 2643.161865 123.065628 20938.455078 123.07431 257.001953 123.089661 41.994736 124.104362 21.112476 124.868416 37.00351 128.04892 341.952545 131.059219 255.518433 132.04361 432.919281 133.078186 234.356735 134.058823 123.502632 135.065903 751.388306 137.059265 1016.49707 139.037903 96.499123 140.048599 214.738113 142.065811 474.434113 143.060364 183.959564 145.064133 182.221436 145.071274 123.379433 145.076797 227.149521 146.058487 162.608093 146.070343 450.662567 148.051758 219.049408 148.072693 778.690369 149.023849 328.45343 149.0811 460.703674 151.038559 460.024567 159.075058 81.949028 160.07547 262.889282 161.081512 1284.258179 162.096771 141.510071 162.124878 16.054483 170.058533 257.402435 170.070328 182.105453 172.074432 276.007019 173.081985 237.856735 174.05719 140.005264 174.066895 790.929016 181.085449 807.745056 186.05513 253.339188 186.085052 114.720566 187.097794 1544.413696 190.085266 279.504852 197.081802 40.82251 198.063889 155.175735 199.097336 256.462189 201.113907 1954.134033 202.087662 164.008774 213.113586 204.891037 215.093002 569.230652 216.075638 84.168716 217.108459 426.383179 218.079178 113.876991 228.10289 84.15818 229.108795 2902.362061 230.103897 85.718811 230.116257 17384.714844 230.127228 308.333252 231.284714 11.27768 231.36116 13.887524 231.656601 43.662571 232.096222 1416.615479 232.118011 19.608088 233.102753 2388.370117 243.086792 204.332169 244.074234 467.12146 245.103775 2375.139893 246.111084 2580.301758 257.103119 4458.633301 257.127655 74.286453 259.093994 27.493856 261.098724 16668.894531 261.130524 91.833038 262.089264 249.982101 262.223022 33.500877 275.114288 12255.945312 276.134094 48.833042 291.145477 10211.860352 292.207245 38.613354 END IONS BEGIN IONS TITLE=CCMSLIB00016266841 PEPMASS=472.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-886 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31) INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266841 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266841 SCANS=2918 57.064434 789.012573 125.014633 2744.44751 125.031059 67.892265 127.009987 217.145187 141.070999 67.18969 162.036972 99.915398 169.087997 75.617973 202.06987 155.550339 204.084061 1928.825806 272.11026 194.975113 273.119507 438.321899 288.042755 118.146072 290.120544 297.3367 291.12973 1502.800903 295.116364 53.979511 296.117065 380.225372 298.114532 88.745316 328.09198 602.341736 398.134949 77.595726 471.326813 112.333893 473.342773 409.516785 721.875854 15.957259 END IONS BEGIN IONS TITLE=CCMSLIB00016266842 PEPMASS=340.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=122454-53-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(-c2c(-c3ccncc3)n3CCCc3n2)cc1 INCHI=InChI=1S/C18H17N3O2S/c1-24(22,23)15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3 INCHIAUX=UAWYZYOYQADKCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266842 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266842 SCANS=2919 102.047005 153.800385 103.042183 63.465466 105.044884 449.647339 128.051147 152.694778 157.08255 37.667118 166.06691 236.128403 192.06987 105.119003 193.076965 150.968887 219.080505 174.014526 232.089279 643.402771 233.10907 101.925285 235.116821 101.100418 246.104919 112.597115 260.120331 1360.750122 261.126495 17342.425781 261.146515 58.022991 261.292999 31.2082 262.150787 10.806808 277.12262 175.014557 312.078094 381.909882 340.090271 107.128975 340.111603 23459.671875 340.132294 112.359398 341.05246 45.014053 342.0 12.480444 END IONS BEGIN IONS TITLE=CCMSLIB00016266843 PEPMASS=467.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rogaratinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1c(CN2CCNC(=O)C2)n2ncnc(N)c2c1-c1cc2c(s1)c(OC)cc(C)c2 INCHI=InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27) INCHIAUX=HNLRRJSKGXOYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266843 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266843 SCANS=2920 45.034054 111.462822 70.04081 60.244049 81.046364 70.532974 132.055954 28.335913 161.083389 78.767899 220.075912 31.047577 232.160812 28.344416 251.065155 38.732349 261.111755 46.796692 266.065277 46.586933 280.065186 41.830402 291.061737 65.445961 292.131378 266.843658 293.077057 214.489899 294.092926 107.958145 304.133392 139.889923 305.130829 26.64159 305.141632 90.016136 306.093109 253.046707 307.065033 67.408073 308.084473 53.169888 310.101776 59.047916 321.083191 154.769806 322.089264 4271.724121 322.115143 33.927048 324.083801 108.601089 335.095947 245.790253 335.101013 67.690186 336.105865 71.614006 336.993591 16.035707 337.036621 37.665993 337.08078 44.042797 337.094208 175.521683 337.111572 36116.484375 337.124817 50.59322 337.134735 238.05545 337.981262 19.147705 338.233185 24.009668 338.43576 13.560812 338.578003 19.62199 338.59433 10.105316 338.932373 21.052261 338.939697 14.709786 339.109497 799.092224 339.296509 25.382374 339.392883 11.528386 339.448792 40.605057 352.101074 72.968475 367.121979 3089.949707 END IONS BEGIN IONS TITLE=CCMSLIB00016266844 PEPMASS=313.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ethopropazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3 INCHIAUX=CDOZDBSBBXSXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266844 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266844 SCANS=2921 39.022758 103.213257 41.039364 274.880554 42.033955 47.094849 43.055462 66.746078 44.049351 385.713348 56.049713 520.101685 58.065605 4428.007324 59.078499 13.258357 67.054558 71.211128 70.065926 129.750336 71.073456 363.587708 72.081665 749.848694 77.039177 112.956284 79.054153 36.05024 80.049797 52.390907 84.080719 605.346802 85.063858 59.216259 86.096802 7974.601074 86.10553 180.062378 86.113136 65.827377 87.102448 43.091171 91.054329 62.099865 93.070404 12.363959 99.10479 296.541199 103.054512 135.671448 105.06971 787.163452 105.078392 31.102003 106.066872 87.968132 109.010605 169.759262 112.113174 232.592636 114.118095 61.473984 114.128036 22462.673828 114.138077 109.126907 114.143463 83.229561 114.807999 24.038383 115.136971 65.545837 115.464165 27.164057 124.020813 28.316122 127.05529 30.298656 128.050323 157.588638 130.065384 176.06189 136.020325 180.421844 136.025635 149.529556 154.064911 838.990173 154.083969 24.156639 162.038208 484.737335 166.064529 43.396435 171.027084 277.383118 197.027756 39.048435 197.95224 19.549545 198.037643 12893.330078 198.051575 94.43119 198.057465 36.373848 199.325607 25.678703 199.340424 12.970599 200.032211 59.468819 200.529404 19.81218 206.094955 52.97897 207.098328 51.863506 207.105316 126.611359 224.053574 65.302948 225.06073 475.458862 239.0737 24.645533 240.084702 2023.7854 240.103653 15.041773 241.082809 43.263695 END IONS BEGIN IONS TITLE=CCMSLIB00016266845 PEPMASS=337.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLONIXERIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Nc2c(C(=O)OCC(O)CO)cccn2)cccc1Cl INCHI=InChI=1S/C16H17ClN2O4/c1-10-13(17)5-2-6-14(10)19-15-12(4-3-7-18-15)16(22)23-9-11(21)8-20/h2-7,11,20-21H,8-9H2,1H3,(H,18,19) INCHIAUX=SWYJYGCPTGKBDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266845 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266845 SCANS=2922 45.035915 80.067314 57.033813 403.068054 78.034004 191.229675 89.038879 349.427094 98.999748 108.368782 108.044121 52.327171 125.014977 802.005249 127.01178 42.661762 141.03476 99.3563 154.067551 56.810299 180.067657 63.103859 181.075668 481.173828 184.065536 36.022003 202.029892 80.33065 209.07077 684.103027 210.078766 3053.067139 210.094223 50.890846 227.084549 116.139282 230.023987 359.572205 232.02092 34.50655 245.04776 12296.876953 245.064392 35.460369 247.055374 35.706959 263.05838 8130.234863 337.095245 406.451538 338.102966 91.624176 END IONS BEGIN IONS TITLE=CCMSLIB00016266846 PEPMASS=392.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Merck SIP Agonist [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1 INCHI=InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28) INCHIAUX=SHQNRSGKLNMHOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266846 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266846 SCANS=2923 51.0242 183.140198 77.038658 810.374207 78.034706 128.050323 90.04747 171.975876 102.032425 37.211483 102.046921 68.802597 104.053032 42.873425 132.044586 7163.396484 132.056961 34.761925 132.811462 16.572166 161.095001 75.989098 291.115875 35.808407 291.126587 12.218466 291.149567 4514.247559 291.160767 60.237404 291.169464 30.168463 291.181793 15.759004 292.140442 23.908274 END IONS BEGIN IONS TITLE=CCMSLIB00016266847 PEPMASS=357.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162865 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1 INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22) INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266847 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266847 SCANS=2924 39.024105 89.109001 41.0387 42.833424 43.018818 146.180496 43.054543 17.106609 45.033932 177.915527 56.026386 47.271851 57.033653 58.48716 71.04937 770.153931 77.040199 56.871307 79.05455 186.810196 89.038986 1409.78479 89.045776 54.405582 89.927612 39.063354 90.038284 85.289581 90.046646 17000.582031 90.056961 80.678322 90.322731 14.657328 90.816605 26.141764 91.0942 12.965573 92.060814 123.535927 97.065514 49.459599 106.065155 358.587952 109.066322 35.237522 118.041412 11295.103516 119.049606 227.950195 119.060219 47.633434 120.053345 129.317627 124.828621 22.016068 128.0634 46.317356 134.060501 1483.665527 135.043442 58.204609 165.067261 44.523132 166.076859 128.856781 182.07019 177.838882 192.08049 81.959122 194.095718 292.358551 205.088654 179.120728 208.077133 103.528107 209.058228 117.262466 210.074051 46.535534 210.092667 116.597733 211.077209 58.055805 219.101471 65.180443 220.111938 149.74472 236.069504 38.824043 236.106812 75.789276 236.117783 47.199017 238.086243 1522.119873 251.092346 11.955469 252.103455 35.043381 263.093079 66.99836 264.098724 317.140717 296.12735 128.083313 298.104797 39.531567 308.088928 90.771828 310.105774 138.412674 310.112122 38.963291 312.11969 188.490128 340.105286 118.872322 340.117645 3364.177979 358.12735 166.002289 END IONS BEGIN IONS TITLE=CCMSLIB00016266848 PEPMASS=379.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162865 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1 INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22) INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266848 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266848 SCANS=2925 157.049362 88.070442 245.063705 279.842957 379.127747 1174.275513 END IONS BEGIN IONS TITLE=CCMSLIB00016266849 PEPMASS=401.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WAY-260022 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1 INCHI=InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3 INCHIAUX=ZNDZJNVJUAKEQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266849 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266849 SCANS=2926 23.374687 45.891315 39.025337 76.867867 41.039764 206.310547 42.034897 604.164673 43.056858 95.6493 44.050316 21.809072 55.055214 258.524963 56.050087 936.370544 56.565144 11.784486 57.069965 71.594513 58.065754 662.90509 58.07032 97.433624 67.054176 699.102722 68.050041 91.898514 69.070053 196.737 70.065308 1113.624146 72.081909 163.979202 77.038979 83.799271 79.054604 841.789246 81.070053 3815.437012 82.064743 129.613403 83.060295 73.817604 84.061195 30.67325 84.081192 31795.427734 84.092133 441.761536 84.347519 48.162693 84.352661 24.012177 84.675591 20.46102 85.076958 694.173035 86.096992 2426.562012 91.05529 46.006817 96.081383 311.254822 97.076752 708.736084 98.073311 15.228407 98.096428 447.078003 99.080627 339.51825 100.11261 56.399643 103.054939 61.033276 109.045288 521.706482 110.097404 269.913727 111.091919 362.814301 112.099609 9847.222656 112.106316 51.350159 112.111763 86.684624 112.320045 23.161196 115.054787 424.139862 115.123062 699.412354 125.108635 112.693588 127.055244 49.347588 127.114799 19.745226 127.1231 32572.707031 127.131638 71.026421 127.138016 218.380966 127.219955 15.206012 127.942749 19.020592 128.119507 256.251953 128.504745 31.809494 129.018143 11.80003 135.062027 160.181915 141.069794 209.365082 169.075272 78.449844 175.036896 2002.696899 189.0504 117.563034 201.052292 1010.277527 213.053345 705.651306 227.068039 528.296021 258.115356 44.275421 269.112732 283.240906 269.118347 23.253866 301.151886 71.630775 327.17453 49.910412 381.217926 12.955183 383.230469 4728.717285 384.247253 11.512303 401.222626 39.019306 401.24176 2119.419678 401.260376 48.925148 END IONS BEGIN IONS TITLE=CCMSLIB00016266850 PEPMASS=587.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163074 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)Nc2c(Oc3c(Cl)cc(CC(=O)O)c(F)c3)ccc(C(=O)NC(C)(C)C)c2)cc1 INCHI=InChI=1S/C26H26ClFN2O7S/c1-26(2,3)29-25(33)15-5-10-22(37-23-14-20(28)16(11-19(23)27)13-24(31)32)21(12-15)30-38(34,35)18-8-6-17(36-4)7-9-18/h5-12,14,30H,13H2,1-4H3,(H,29,33)(H,31,32) INCHIAUX=NKYGLHNJZARIEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266850 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266850 SCANS=2927 95.08773 34.007622 101.059563 131.742157 107.08741 134.113953 123.044144 225.082291 123.081314 130.533844 171.009323 91.407547 374.099426 66.647423 587.103027 3031.42334 589.101929 734.176331 END IONS BEGIN IONS TITLE=CCMSLIB00016266851 PEPMASS=565.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163074 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)Nc2c(Oc3c(Cl)cc(CC(=O)O)c(F)c3)ccc(C(=O)NC(C)(C)C)c2)cc1 INCHI=InChI=1S/C26H26ClFN2O7S/c1-26(2,3)29-25(33)15-5-10-22(37-23-14-20(28)16(11-19(23)27)13-24(31)32)21(12-15)30-38(34,35)18-8-6-17(36-4)7-9-18/h5-12,14,30H,13H2,1-4H3,(H,29,33)(H,31,32) INCHIAUX=NKYGLHNJZARIEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266851 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266851 SCANS=2928 39.023571 81.41275 43.018555 43.207508 51.023296 43.235817 53.038979 79.689125 57.070541 474.856934 77.005188 48.770267 77.038841 6735.248535 77.048828 57.402325 79.054794 1259.462524 92.025589 2036.137695 95.049698 512.667236 105.045258 248.07196 107.037575 85.703522 107.049187 9899.916016 107.062943 107.226234 107.070824 45.743195 123.044357 7879.080566 123.053909 145.8237 123.065048 53.099705 125.059914 1802.18042 133.040039 139.477921 135.055359 6907.054199 135.069 53.036526 135.231354 23.437759 136.052063 76.447754 155.016449 151.851868 160.015717 31.858633 171.011368 11384.960938 171.023544 106.648643 172.001282 21.826868 173.007477 86.512444 184.980377 61.280857 201.057495 76.551468 213.053558 19.128389 214.065079 72.450531 220.028519 104.419701 235.017853 46.857201 244.066956 69.130745 249.036728 262.227905 252.040115 68.603569 257.072357 1329.463745 259.059875 249.815918 275.037201 122.189705 276.022583 3315.050537 276.979218 34.538395 278.019714 766.726746 291.025574 148.306473 291.034119 325.498993 292.041168 2468.156738 293.028931 148.269104 294.036499 553.817139 295.03717 146.343033 302.070404 2125.612305 303.076996 3025.699951 303.093719 36.363102 321.042786 315.864044 322.011169 95.395836 322.027802 8904.255859 338.045288 1675.911499 340.046082 390.944061 348.101135 106.290703 420.045593 115.288498 434.025696 143.368149 463.053955 2950.878662 464.049377 112.080254 465.052826 918.157227 492.030548 661.378967 494.025269 98.567085 494.032959 46.882805 509.058228 215.607971 END IONS BEGIN IONS TITLE=CCMSLIB00016266852 PEPMASS=452.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cabergoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3c4c(c[nH]c4ccc3)CC21 INCHI=InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33) INCHIAUX=KORNTPPJEAJQIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266852 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266852 SCANS=2929 86.096779 1354.343506 114.724434 13.363625 156.082321 124.840775 168.081436 447.99881 196.097549 279.317383 251.1539 1284.083862 381.265656 2676.0354 END IONS BEGIN IONS TITLE=CCMSLIB00016266853 PEPMASS=308.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=122454-68-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(-c2c(-c3ccncc3)n3CCCc3n2)cc1 INCHI=InChI=1S/C18H17N3S/c1-22-15-6-4-13(5-7-15)17-18(14-8-10-19-11-9-14)21-12-2-3-16(21)20-17/h4-11H,2-3,12H2,1H3 INCHIAUX=KRMOKGAZOYGDLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266853 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266853 SCANS=2930 79.039604 128.880722 102.046211 329.726257 104.037064 62.933247 105.044838 412.782654 108.002533 137.735077 115.054588 99.112488 116.061859 401.8992 117.056381 142.638626 129.069336 92.141891 131.060272 198.408966 133.059845 38.818039 134.018539 3439.907227 139.054733 39.014412 149.041656 3006.231445 149.052856 170.710373 157.072128 87.809402 160.020706 139.057861 161.029373 190.493088 166.063507 445.445831 180.067581 128.502686 187.033264 94.215721 191.057495 141.512512 192.06839 96.09861 194.080124 173.342392 194.087128 103.068336 199.043671 64.252731 207.0905 39.768055 219.083801 53.704674 220.084564 68.964653 227.057663 93.649879 232.087753 205.382034 234.402298 15.276896 248.118362 123.228912 250.05423 145.092407 259.111816 73.676926 260.108459 202.502533 260.118195 4043.340332 261.12558 6929.520996 261.146881 204.075546 262.46637 29.206213 264.066376 150.55571 265.068146 596.59491 267.078705 121.351585 280.091156 2397.874268 292.090454 1694.374634 293.082703 75.748489 293.098236 15515.347656 294.068451 22.626053 295.087646 38.512863 308.122009 37982.4375 308.14212 284.348663 308.92218 34.295483 309.297729 17.524216 309.706665 10.363557 311.360077 24.685047 END IONS BEGIN IONS TITLE=CCMSLIB00016266854 PEPMASS=501.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW-â€?àö¬¢¬¨â??Ѭ¨â??ÂŁ1843 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(=O)c2c3cc(CNc4cc5c(cc4)C(=O)N(C(CCC(=O)O)C(=O)O)C5)ccc3ccc2[nH]1 INCHI=InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34) INCHIAUX=BRVFNEZMTRVUGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266854 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266854 SCANS=2931 91.05825 61.017975 149.068039 88.997559 155.048065 171.150772 158.084869 207.564407 161.069855 63.132404 162.465378 48.538635 168.080551 26.001678 182.059906 221.313248 186.078644 50.065533 199.085907 62.648834 209.083038 76.097176 223.074982 147.9841 223.086594 17239.888672 223.834641 12.261845 224.02861 19.06008 224.140686 30.181782 224.276642 35.998627 261.10376 308.397003 307.108215 744.116028 307.11615 89.934692 326.125519 109.394257 328.143402 432.103851 371.151123 2607.847656 372.125854 39.868008 395.151245 45.188179 409.133728 72.165794 409.16626 9551.801758 419.151703 60.750954 437.161377 1922.480713 455.172882 2802.452637 END IONS BEGIN IONS TITLE=CCMSLIB00016266855 PEPMASS=282.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cycloheximide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19) INCHIAUX=YPHMISFOHDHNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266855 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266855 SCANS=2932 21.923962 11.0 29.18557 11.0 35.256008 11.0 38.03965 11.0 40.824577 11.0 43.017982 265.0 44.857559 11.0 50.888161 20.0 55.646523 11.0 57.032902 133.0 66.240059 11.0 67.053963 300.0 69.069847 160.0 76.733078 103.0 77.038811 160.0 79.053734 692.0 80.049469 147.0 81.070084 258.0 82.085777 11.0 83.013329 11.0 91.054138 468.0 92.115044 50.0 93.033829 125.0 93.068672 314.0 95.04731 114.0 95.084061 85.0 95.663857 29.0 103.055138 85.0 105.069489 684.0 107.048813 110.0 107.084579 536.0 108.07991 46.0 110.058052 105.0 110.062996 100.0 111.043243 214.0 117.067825 257.0 119.084251 251.0 121.028549 104.0 121.066566 135.0 122.060547 66.0 122.820007 11.0 123.046387 84.0 123.08123 60.0 124.046692 100.0 125.095398 348.0 128.063522 135.0 129.078613 112.0 131.08667 88.0 133.102966 230.0 134.634857 11.0 135.085358 136.0 136.045425 13.0 138.053574 216.0 138.343094 24.0 143.084457 155.0 145.099838 43.0 145.105515 100.0 149.057816 105.0 151.062561 95.0 151.427628 11.0 154.088959 100.0 155.082901 98.0 157.102051 66.0 158.552277 11.0 163.111435 82.0 169.100281 214.0 169.656799 11.0 173.142029 111.0 177.055359 76.0 177.128525 114.0 182.115021 102.0 183.091309 76.0 183.112564 93.0 184.37291 11.0 187.110596 107.0 193.211533 11.0 199.319412 11.0 201.123993 97.0 202.105225 20.0 205.124008 53.0 215.530365 11.0 218.153046 111.0 219.14006 84.0 247.137192 221.0 248.356186 11.0 306.255798 11.0 351.50528 12.0 352.035492 20.0 381.703186 11.0 388.520905 11.0 482.270081 20.0 483.070587 11.0 501.384521 11.0 534.40625 11.0 584.287048 11.0 601.049011 11.0 635.885803 11.0 639.916016 11.0 699.851013 11.0 772.178528 11.0 795.251953 11.0 808.540771 11.0 830.75238 11.0 873.198547 11.0 897.479187 11.0 961.340637 11.0 1030.358154 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266856 PEPMASS=360.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL649003 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCSCC(=O)C1(c2cc(Cl)c(Cl)cc2)CCC1 INCHI=InChI=1S/C17H23Cl2NOS/c1-20(2)9-4-10-22-12-16(21)17(7-3-8-17)13-5-6-14(18)15(19)11-13/h5-6,11H,3-4,7-10,12H2,1-2H3 INCHIAUX=FDOYGLCMRDGPPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266856 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266856 SCANS=2933 26.981972 34.954868 28.815092 16.254917 41.03764 238.115189 42.032738 173.537033 44.048882 247.291306 44.978733 354.352875 46.064816 46.086956 46.994602 235.87088 53.038052 164.253326 55.017681 647.686462 56.049828 75.588463 58.064888 5857.450684 58.069519 57.689888 58.994766 127.531395 61.010506 1116.077393 61.015564 69.970589 67.05555 16.122318 70.064995 58.139236 71.073303 222.930023 72.080933 458.610077 75.026321 171.508911 76.020073 59.606136 84.080742 3624.458008 85.010101 175.788879 85.078941 52.372276 86.096207 703.796814 87.026474 963.949951 89.042198 830.123657 89.04808 30.64687 90.037804 383.79303 94.381218 18.416033 97.074646 41.504375 103.045204 479.412201 118.06855 12484.326172 118.081947 157.459167 119.066818 19.597191 120.064789 246.519272 127.051903 50.825989 128.063843 80.597282 141.071976 43.158405 143.085434 81.981201 149.0121 84.296013 150.023605 142.612991 151.079132 23.19717 153.069443 24.497789 158.975784 872.578247 160.968109 55.230484 160.973373 170.326675 162.022873 243.685974 164.037277 184.079941 170.979568 65.143227 172.95047 65.182732 172.96759 58.973831 177.044785 52.406273 178.053268 82.982216 182.979218 66.584091 184.993134 235.06218 186.988815 74.628128 193.995636 28.525879 196.990448 321.071564 198.990067 153.928055 199.008881 281.954651 200.037659 114.157089 202.94696 29.31184 205.039551 48.665909 206.04599 72.483139 213.024918 81.041512 214.092178 33.730457 214.945557 29.552006 215.02005 72.063667 223.007187 98.653809 223.016556 50.843399 225.02298 71.820183 230.978394 25.478769 239.002304 102.106628 241.01564 204.558136 241.327713 10.562481 244.960403 22.534843 256.994019 24.712234 286.99762 22.657701 287.004791 241.298767 308.514404 16.219542 315.036957 743.353333 316.044342 92.876915 317.035492 360.068878 332.054657 37.758598 332.064423 1121.260254 333.062134 37.933533 334.057648 168.203308 359.252411 17.166368 360.095581 1122.980469 361.106232 13.941709 362.09082 286.953735 362.096985 27.553207 END IONS BEGIN IONS TITLE=CCMSLIB00016266857 PEPMASS=346.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162832 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccc2C)c1 INCHI=InChI=1S/C19H20ClNOS/c1-13(2)10-11-22-18-12-15(8-9-17(18)20)21-19(23)16-7-5-4-6-14(16)3/h4-10,12H,11H2,1-3H3,(H,21,23) INCHIAUX=QDVXEFAWVVRNFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266857 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266857 SCANS=2934 39.022282 103.211754 41.037952 217.036163 69.069969 1080.703735 91.054199 994.355225 99.000862 400.788849 117.057083 106.604576 118.064789 848.135376 123.081512 78.650322 123.117828 44.478065 126.012817 132.517075 126.994324 350.865479 128.990982 58.852283 134.018433 413.921204 135.026672 4931.442871 135.042267 18.883915 136.040344 58.367168 137.022797 243.34259 151.009079 122.235245 158.966095 70.091667 160.981262 151.771515 162.982193 25.688492 185.97821 718.820129 187.973953 257.213806 244.051544 196.325378 245.046585 29.213213 278.030151 61.759045 278.040405 444.671326 280.035248 125.49408 347.254883 104.222702 END IONS BEGIN IONS TITLE=CCMSLIB00016266858 PEPMASS=455.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tirabrutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 INCHI=InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28) INCHIAUX=SEJLPXCPMNSRAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266858 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266858 SCANS=2935 37.006077 73.484329 39.018864 21.321589 39.022923 181.684784 39.026234 41.255569 41.038185 63.507557 43.014751 67.232277 43.054398 97.765427 53.038364 31.5562 56.844624 40.231594 65.037743 148.86026 67.017891 9203.984375 67.027397 97.458031 67.054443 46.963036 68.04306 39.324013 68.049202 789.43158 69.006897 34.452435 69.033348 1393.65686 70.064995 4190.346191 70.07399 58.145576 71.024147 35.493488 77.038292 69.510498 78.03376 150.40686 79.055389 48.953274 80.049118 94.810364 82.068993 83.268852 91.054428 145.893646 93.033554 188.126801 93.056412 232.951004 96.044464 672.924072 108.080559 152.434784 110.059776 162.014572 118.064888 92.154373 123.029388 319.511932 129.068542 77.791328 136.010422 14.612083 136.075653 8988.822266 136.085052 296.502411 136.100388 32.531425 141.069443 10.259256 150.041153 573.259399 156.078842 18.124603 157.063141 56.364929 164.055557 46.509178 170.072296 108.860329 183.040878 101.22599 184.075272 54.102531 186.062866 24.220753 196.076035 101.611145 197.058212 16.116102 197.064728 23.893019 198.063629 54.015198 198.078171 48.806023 199.085938 111.656807 200.072418 33.298107 210.052887 156.69458 226.069412 88.048927 226.074387 20.73452 239.426254 15.570825 294.124664 25.612694 294.136993 11.423274 303.08548 60.26989 318.100281 22.187611 319.108887 137.73349 320.100311 31.003883 320.114349 12411.052734 320.137268 30.063829 321.104553 62.05479 321.127747 59.702553 322.113983 134.758255 330.139557 57.600578 332.115143 63.691776 360.146332 786.798401 361.155304 22.485191 362.123871 216.767471 363.14093 93.359322 372.145294 1232.068359 387.12088 589.285828 387.160248 37.160118 389.172089 2854.411621 389.193604 92.985756 390.155487 1108.000366 390.171448 239.226852 391.153992 95.238068 393.23941 11.532879 415.151672 2752.161377 415.18576 33.864548 416.124054 32.644707 427.188599 29.70764 455.183472 2378.56958 456.737854 11.568727 END IONS BEGIN IONS TITLE=CCMSLIB00016266859 PEPMASS=549.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2239633A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(NS(=O)(=O)c3ccc(Cl)s3)nn(Cc3cccc(CNC(=O)C(C)(C)O)c3)c2ccc1 INCHI=InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28) INCHIAUX=YTEVTHHGQMUPHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266859 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266859 SCANS=2936 69.034988 122.720825 120.081154 1271.036865 162.067078 343.864899 350.172089 287.809235 368.184631 1845.838013 END IONS BEGIN IONS TITLE=CCMSLIB00016266860 PEPMASS=500.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162470 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(CCC(=O)O)(NC(=O)c1cc3ccccc3cn1)C(=O)N2c1ccccc1F INCHI=InChI=1S/C28H22FN3O5/c1-37-19-10-11-20-24(15-19)32(23-9-5-4-8-21(23)29)27(36)28(20,13-12-25(33)34)31-26(35)22-14-17-6-2-3-7-18(17)16-30-22/h2-11,14-16H,12-13H2,1H3,(H,31,35)(H,33,34) INCHIAUX=FWKBYINAHAXZOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266860 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266860 SCANS=2937 105.071243 36.037579 118.040031 64.946594 128.049927 2480.284912 128.061737 88.69252 133.065659 854.034546 144.05777 138.192352 145.061707 105.221115 146.040588 27.910769 146.060181 553.565674 146.067566 69.723259 146.074432 28.358379 156.044632 2256.736328 161.059555 383.561951 172.051208 485.615143 173.070999 2579.954834 173.081451 82.230263 174.054565 453.465546 174.06781 26.511557 185.064514 23.468767 191.072906 56.636028 198.070953 80.574844 211.076187 276.259277 219.072083 32.707745 234.089279 49.240746 239.074677 96.495537 240.078445 45.819912 254.098099 650.330078 282.071167 110.873917 282.092529 39195.804688 282.112183 237.283676 283.340729 23.198936 283.374939 32.989582 283.433746 14.923908 283.497223 32.740543 283.601746 22.350555 283.711945 15.478794 283.931061 16.420143 283.979156 31.888922 284.328186 14.199316 284.584259 12.187517 286.092041 29.697149 310.077515 47.703938 310.088226 1352.451782 328.09082 109.019066 328.102448 92.083015 END IONS BEGIN IONS TITLE=CCMSLIB00016266861 PEPMASS=522.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162470 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)C(CCC(=O)O)(NC(=O)c1cc3ccccc3cn1)C(=O)N2c1ccccc1F INCHI=InChI=1S/C28H22FN3O5/c1-37-19-10-11-20-24(15-19)32(23-9-5-4-8-21(23)29)27(36)28(20,13-12-25(33)34)31-26(35)22-14-17-6-2-3-7-18(17)16-30-22/h2-11,14-16H,12-13H2,1H3,(H,31,35)(H,33,34) INCHIAUX=FWKBYINAHAXZOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266861 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266861 SCANS=2938 195.053711 235.93309 293.069305 154.139114 350.081512 186.760452 434.09726 67.882919 449.116119 313.626068 522.1427 721.886475 END IONS BEGIN IONS TITLE=CCMSLIB00016266862 PEPMASS=478.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APD668 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)N1CCC(Oc2c3cnn(-c4c(F)cc(S(C)(=O)=O)cc4)c3ncn2)CC1 INCHI=InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3 INCHIAUX=XTRUQJBVQBUKSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266862 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266862 SCANS=2939 37.006321 49.488098 39.022346 131.50058 41.037586 859.859009 43.053246 2054.122559 55.054008 2351.362793 55.05785 98.492958 55.062244 71.530182 56.049274 6308.28125 56.05735 318.55722 57.069679 154.496475 67.054092 780.414978 74.023224 1116.252319 78.983932 167.081314 82.06604 158.107986 84.081024 25100.080078 126.128319 345.922974 128.070679 14282.398438 128.08551 30.911636 187.054749 114.238434 202.062195 161.008377 230.061035 485.259369 309.045166 5567.514648 418.102325 225.566559 END IONS BEGIN IONS TITLE=CCMSLIB00016266863 PEPMASS=515.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sobuzoxane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O INCHI=InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3 INCHIAUX=OCOKWVBYZHBHLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266863 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266863 SCANS=2940 20.934324 132.0 29.184721 100.0 30.839334 112.0 31.74699 136.0 39.690491 14.0 41.974632 136.0 42.032845 2148.898682 42.039787 26.0 42.327465 43.0 42.655098 13.0 44.049702 197.0 44.446133 11.0 47.916626 11.0 55.054085 123.0 56.049324 385.0 56.064411 14.0 58.065125 530.703674 65.21122 11.0 67.5 70.0 69.070412 58.0 70.064789 894.061829 72.079918 36.0 78.561287 11.0 81.070084 225.0 83.084892 82.0 85.076324 1873.989136 85.083282 325.94162 85.136024 101.0 86.060196 249.0 97.076164 407.0 97.100922 59.0 99.091721 604.0 100.798782 11.0 105.120575 11.0 111.053848 218.0 111.091919 86.0 113.07222 1576.0 113.088959 11.0 119.08567 65.0 123.081238 101.0 125.03524 106.0 125.070366 89.0 126.103584 577.716248 127.086014 454.0 130.598007 11.0 131.056091 102.0 138.102905 110.0 141.066177 1214.0 142.062393 99.0 142.352707 54.0 153.067108 68.0 154.097778 1314.0 154.196198 23.0 154.97731 13.0 155.081726 2272.100342 155.092682 65.0 156.331314 55.0 166.097687 134.0 167.131607 92.0 168.075928 181.0 169.411407 11.0 176.527023 70.0 180.075439 55.0 182.088058 205.0 188.611023 11.0 194.089569 498.0 195.128693 79.0 201.120148 206.0 210.089691 399.762512 211.114594 108.0 215.069458 86.0 218.965714 11.0 223.119781 97.0 227.137665 96.0 230.482712 11.0 239.114746 339.0 240.097153 88.0 241.115479 87.0 242.077332 77.0 250.081879 87.0 250.156387 59.0 255.947678 11.0 256.092529 474.0 257.114899 83.0 269.11084 49.0 269.126312 95.0 271.124786 209.583221 271.131378 92.416786 271.144958 79.0 273.825684 41.0 279.111267 61.0 285.123627 836.66626 297.198547 21.0 297.512695 11.0 298.130707 55.0 298.144257 142.0 300.151733 13.0 301.884796 11.0 302.160492 74.0 312.157837 416.940918 313.113739 283.0 314.169922 152.0 341.182312 898.0 341.202118 74.0 343.84433 22.0 350.528351 11.0 358.369995 11.0 369.177704 117.0 434.117126 11.0 445.115753 11.0 463.270111 11.0 463.540588 11.0 592.669006 11.0 593.219727 11.0 598.187683 20.0 631.584167 11.0 838.538452 11.0 1086.246338 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266864 PEPMASS=569.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163128 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2c(Cl)cc(CC(=O)O)c(F)c2)cc1 INCHI=InChI=1S/C25H23Cl2FN2O6S/c1-25(2,3)29-24(33)14-4-9-21(36-22-13-19(28)15(10-18(22)27)12-23(31)32)20(11-14)30-37(34,35)17-7-5-16(26)6-8-17/h4-11,13,30H,12H2,1-3H3,(H,29,33)(H,31,32) INCHIAUX=KQUZCMPSQFCCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266864 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266864 SCANS=2941 25.584991 36.99012 41.037983 70.134911 57.069717 1155.264648 89.058571 72.66655 94.041786 130.235596 105.046425 112.785698 110.999397 2104.007568 111.007622 189.883606 112.995865 435.652985 118.02417 19.491512 123.117538 68.727509 129.010864 501.958588 131.009354 49.884682 135.078583 78.710159 139.006271 888.757935 141.004303 88.456207 151.050568 210.94783 158.015671 154.838074 174.960831 755.945374 176.956863 76.968147 186.068924 153.618286 187.11412 43.820927 200.050735 62.861805 214.065857 910.954651 244.064758 44.222317 247.021408 90.462784 248.029144 101.334435 256.064178 31.285164 257.072327 8389.145508 257.089508 115.857658 259.063904 472.970459 260.071503 1385.276611 275.032684 93.449898 276.020569 157.275528 277.036987 75.050453 278.025024 63.505856 291.03363 390.611633 292.04068 20681.802734 292.052124 43.12553 292.062592 78.073837 293.230713 12.078142 294.05545 144.97673 297.036926 293.885864 302.069946 20620.318359 302.867218 23.534912 303.062927 121.623734 303.077148 25680.96875 303.098694 349.155792 321.042236 739.297607 321.092773 110.937378 322.028625 1948.6875 324.025604 443.184296 338.046661 25569.662109 338.062347 191.553604 339.037598 63.433784 339.454132 13.87657 340.069397 77.014236 348.10257 257.224243 423.996765 918.506714 425.998901 272.621613 449.977509 67.071976 467.002747 7569.836914 468.528107 27.715742 468.999939 3598.025391 469.036316 11.186403 473.043427 22.175869 495.981415 1291.183228 513.010681 567.898376 515.007874 241.761871 533.013245 53.008705 591.414917 14.216669 594.367859 11.191682 END IONS BEGIN IONS TITLE=CCMSLIB00016266865 PEPMASS=591.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163128 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2c(Cl)cc(CC(=O)O)c(F)c2)cc1 INCHI=InChI=1S/C25H23Cl2FN2O6S/c1-25(2,3)29-24(33)14-4-9-21(36-22-13-19(28)15(10-18(22)27)12-23(31)32)20(11-14)30-37(34,35)17-7-5-16(26)6-8-17/h4-11,13,30H,12H2,1-3H3,(H,29,33)(H,31,32) INCHIAUX=KQUZCMPSQFCCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266865 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266865 SCANS=2942 21.452837 11.0 29.560143 11.0 31.776203 11.0 45.270878 11.0 53.819939 11.0 54.374443 11.0 59.052689 11.0 63.107811 11.0 69.704941 11.0 93.305199 11.0 95.048843 123.0 95.082535 82.0 123.080467 196.0 135.116394 121.0 154.223511 11.0 197.079559 114.0 210.715439 11.0 211.034729 11.0 231.944275 11.0 238.059662 11.0 253.361145 11.0 264.61322 11.0 265.974152 11.0 288.245239 11.0 298.174072 11.0 363.969482 11.0 382.390869 11.0 418.21759 11.0 440.11969 11.0 459.383972 20.0 475.643127 11.0 544.532715 12.0 573.855957 11.0 580.905579 11.0 590.407593 54.0 591.014526 63.0 591.064209 13.0 593.43396 11.0 616.175232 11.0 652.660706 22.0 705.796814 11.0 787.7229 11.0 804.686951 11.0 826.213806 11.0 1140.616455 11.0 1209.888306 11.0 1210.128662 11.0 1213.780762 11.0 1258.993408 11.0 1283.720825 11.0 1284.846313 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266866 PEPMASS=543.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162899 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(Cl)ccc1 INCHI=InChI=1S/C30H43ClN4O3/c1-4-14-35(15-5-2)30(37)28(32-29(36)25-8-6-9-26(31)23-25)22-24-10-12-27(13-11-24)38-21-7-16-34-19-17-33(3)18-20-34/h6,8-13,23,28H,4-5,7,14-22H2,1-3H3,(H,32,36) INCHIAUX=CVCPGYZJBSYCDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266866 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266866 SCANS=2943 39.019497 43.198929 41.035969 92.189659 42.031273 163.158218 43.051559 153.555664 44.046734 132.395828 52.853397 13.86764 56.007488 12.29458 56.047813 185.931686 57.056557 89.855919 58.063736 736.745056 60.079231 799.580627 60.090416 26.447798 70.064247 4463.148926 70.071648 104.451347 70.075592 34.135376 71.072006 292.74881 75.021698 41.610165 75.514816 36.734497 80.506081 15.10714 82.062744 41.194843 83.060051 114.876099 83.071419 16.755207 84.080254 908.98175 84.08757 24.026564 85.075439 144.533524 86.058731 22.200851 86.0961 550.822693 93.069557 14.423381 96.079231 23.572311 97.074821 156.46492 97.087097 35.273502 98.08387 1393.602539 98.096077 1230.126099 99.104591 61.101532 100.111626 39.745117 101.107216 729.548096 102.021736 13.163258 102.076248 24.139351 102.12751 12547.28125 102.13855 96.50975 102.149025 13.095002 102.821442 10.372265 103.051773 17.694481 103.351715 17.869236 105.069725 28.718866 110.999611 265.858734 111.091049 19.114815 111.093071 46.384438 112.99649 172.562653 113.107208 6699.786621 113.116997 99.38018 113.125694 50.714855 113.840218 12.235674 114.10379 13.6292 114.114754 65.430222 125.015472 465.344696 127.012558 79.514175 127.122009 107.396828 129.011673 36.349949 130.043182 22.560072 138.994354 4773.05957 139.007828 159.739517 139.118134 13.16865 139.124191 189.103119 140.991638 1118.983887 141.138901 5051.080078 141.151199 90.123528 142.165314 21.240952 147.079422 31.564997 156.124695 38.731979 157.137772 28.132103 174.093338 36.349045 217.133423 19.987875 247.17981 31.240734 248.188461 85.594582 261.195923 202.492355 272.16922 74.732521 272.176086 349.141785 272.182312 26.109104 277.191406 1276.02417 305.183411 33.23243 305.191742 19.57992 314.093018 77.253609 375.137482 28.944761 383.164978 19.339596 398.199493 800.118286 399.165924 19.510244 400.195862 130.830185 412.176147 29.435701 414.178253 107.428017 414.194275 8263.214844 414.217804 11.347738 414.231293 22.145229 415.19342 53.520187 415.314819 11.323417 415.940765 14.862955 416.06131 10.559012 416.192108 2742.887939 416.231598 13.483989 417.227875 10.352684 418.019531 11.681509 441.359375 10.001082 441.979401 27.409798 442.189697 5982.529297 442.210663 38.105091 442.270081 17.832689 442.334167 15.029552 443.213776 11.18136 443.242126 14.280428 443.483673 23.209942 443.537842 12.558546 443.815735 14.039927 444.192383 51.504509 444.338837 12.469351 543.269897 14.901535 543.288574 38.332008 543.31012 2890.398926 543.336243 63.529568 543.401123 21.743074 544.284912 18.987963 544.296265 20.441977 545.319702 37.593891 545.340515 11.943995 754.4245 12.255943 END IONS BEGIN IONS TITLE=CCMSLIB00016266867 PEPMASS=382.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Xaliproden [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3cc4ccccc4cc3)CC2)c1 INCHI=InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2 INCHIAUX=WJJYZXPHLSLMGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266867 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266867 SCANS=2944 25.516476 11.0 33.408798 11.0 37.731571 11.0 50.626854 11.0 56.077095 11.0 59.259182 11.0 69.042061 92.0 69.069473 109.0 73.96344 11.0 77.037239 370.0 80.730408 11.0 81.109055 11.0 88.524918 11.0 91.051949 69.0 107.41288 11.0 111.209274 11.0 115.054512 680.0 116.844048 11.0 126.350464 129.0 127.055252 168.0 129.07019 255.0 129.072464 227.0 129.080292 11.0 144.079956 140.0 151.327087 11.0 153.070648 734.0 154.076324 93.0 155.075027 85.0 155.085205 14796.382812 155.116104 93.0 155.127838 31.0 155.411621 11.0 155.707413 54.0 155.834824 15.0 156.066269 43.0 156.682968 33.0 157.011459 22.0 157.100021 224.0 167.085617 1211.153809 169.967834 11.0 177.76239 11.0 178.819336 11.0 184.111954 2617.287598 184.919189 29.0 185.273895 27.0 185.406464 46.0 189.448776 11.0 201.649887 11.0 211.07341 61.0 230.0345 20.0 240.097153 507.0 240.109131 112.0 246.024948 11.0 254.903259 11.0 261.982941 11.0 280.19577 11.0 298.781616 11.0 304.784088 11.0 346.78598 11.0 366.298126 11.0 393.128418 11.0 437.159119 11.0 444.731354 11.0 448.568481 11.0 456.654541 11.0 487.58252 11.0 490.180084 11.0 571.99176 11.0 607.442871 11.0 688.167847 11.0 727.424316 11.0 738.513611 11.0 763.024719 11.0 770.818787 11.0 783.392822 11.0 787.336426 11.0 813.963867 11.0 862.300354 20.0 904.117615 11.0 948.104248 11.0 963.388489 21.0 979.679504 11.0 1038.66394 11.0 1043.569092 11.0 1056.59729 11.0 1057.230347 11.0 1173.867432 11.0 1240.826416 11.0 1258.992676 11.0 1266.738647 11.0 1285.903687 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266868 PEPMASS=295.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alosetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266868 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266868 SCANS=2945 41.036091 510.17215 42.031345 1188.637817 54.031883 2919.273438 66.032104 180.367859 68.048172 797.194153 91.054893 292.824585 95.060196 31831.599609 95.072792 209.745789 95.130692 36.359962 95.76796 49.788517 95.893089 67.482582 96.055283 159.642029 96.514397 19.199102 103.053276 213.015778 115.055107 332.858307 117.057518 428.298157 117.071892 410.865967 130.065079 384.374664 131.071915 1106.580078 131.08606 132.140579 143.072266 2927.504639 145.089417 440.935913 146.09668 3780.653809 146.110168 28.343086 146.117752 104.640038 156.083252 228.928009 157.08728 527.067749 158.096237 9534.545898 168.080551 290.512939 172.076752 1823.465454 173.107101 2831.983887 183.0923 504.261017 185.107361 336.193512 201.101913 24697.554688 201.119431 38.038242 202.364212 17.856016 213.101761 1581.803223 645.2677 10.563555 END IONS BEGIN IONS TITLE=CCMSLIB00016266869 PEPMASS=361.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DHFR-IN-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1 INCHI=InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22) INCHIAUX=VDGXZSSDCDPCRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266869 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266869 SCANS=2946 22.100466 29.616499 48.649246 44.939671 55.015324 69.795197 56.048073 760.850342 58.063782 408.327515 68.048454 198.747437 69.032028 23.133167 69.042709 88.950005 77.036949 51.102978 79.053482 277.914612 82.323647 27.712183 83.023331 529.976624 83.060089 687.499146 84.078629 102.237274 85.075394 92.82151 86.059601 361.383148 91.053795 1243.259155 93.07003 138.072525 97.041039 100.157204 98.04747 404.170959 98.060349 821.371338 98.071831 94.930122 100.049789 149.63356 103.051651 273.83609 105.069359 198.709595 107.048622 1619.525269 107.06958 72.473549 109.038918 61.342735 109.08593 59.599014 110.071869 356.748901 111.055672 701.434937 111.066566 1564.293701 111.079781 76.341492 112.050087 959.288635 113.070908 503.423889 119.048599 1794.089355 119.085548 611.670776 121.038849 100.047668 121.064484 543.818237 122.033455 75.84758 125.08342 290.470245 126.053673 383.215454 126.064781 199.08345 127.061104 833.337524 127.074661 104.534897 127.097046 359.230255 128.083115 315.070862 133.064713 692.939087 134.072647 193.082504 137.082184 1005.97052 138.06575 1903.822998 139.043671 98.54715 139.061234 16146.053711 139.076447 251.815109 140.022614 22.883341 140.05925 259.856659 140.178772 37.103958 147.080414 5677.402832 149.059967 978.835571 149.069778 12.418837 151.059647 217.899826 151.097961 6322.336426 152.108276 97.892876 153.077179 4912.937988 154.849136 48.993488 155.024185 16.631968 155.092712 30874.013672 155.107071 188.00972 156.086578 138.793472 156.55809 19.267391 161.057709 143.315277 161.089874 69.410934 161.097717 99.787498 162.100204 143.086227 165.113098 1870.451294 166.084686 501.310211 166.121216 3376.368408 167.092285 3842.638184 178.096268 385.404877 195.123764 3034.600098 196.121506 35.864391 274.13623 103.009758 301.166229 287.16037 305.124176 30.692389 325.163177 43.341705 333.154297 22.139393 343.174927 1459.057495 361.187134 18844.75 361.206573 167.363708 363.048737 36.061016 END IONS BEGIN IONS TITLE=CCMSLIB00016266870 PEPMASS=456.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=501010-05-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1 INCHI=InChI=1S/C24H33N5O4/c1-16(2)12-19(23(31)33-4)27-24(32)29-11-10-28(14-20-17(3)25-15-26-20)22(30)21(29)13-18-8-6-5-7-9-18/h5-9,15-16,19,21H,10-14H2,1-4H3,(H,25,26)(H,27,32) INCHIAUX=DWKYALWDWAYMTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266870 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266870 SCANS=2947 24.603012 42.258915 41.035694 42.720837 42.031349 106.992615 44.046841 616.968079 54.031906 450.898193 56.047897 98.747231 58.064014 183.194611 68.04837 189.612732 70.028175 50.379089 71.059151 310.016724 72.042702 197.21077 83.059158 64.812431 84.067833 369.134308 86.096054 456.056519 88.04026 279.233429 91.053215 85.404221 95.027023 24.090141 95.050682 54.939674 95.060059 39838.328125 95.066429 24.515507 95.072403 403.658875 95.138824 24.922523 95.188103 16.859617 95.194778 27.080074 95.342682 49.919025 95.348816 39.261425 95.618935 16.824268 95.639702 15.423043 95.779404 19.11941 95.812271 11.793351 95.831268 12.979049 96.057274 249.541031 96.597816 29.192581 99.054947 287.734253 100.06282 612.06366 103.052956 39.869129 105.069008 391.847565 110.07032 129.878616 117.056358 24.726612 117.07032 64.106049 118.0662 74.691025 120.080597 3197.103516 128.050034 86.571724 129.070221 385.367249 131.04718 29.032524 132.080124 173.961044 138.101959 91.400391 144.079941 79.814018 144.101761 217.11969 146.059433 270.536774 146.096512 1621.979492 146.115799 205.204346 155.11821 135.919434 158.095734 98.830734 163.122833 9651.564453 163.133026 98.399078 164.54068 13.510091 172.07576 2009.771729 172.098404 101.76915 173.107147 854.373901 175.122803 1514.079468 185.109344 125.874054 189.103806 421.995026 191.117874 4725.639648 191.126907 20.18264 191.132721 110.932541 194.11499 99.262329 199.085449 280.100555 201.101257 56.85844 215.139069 78.32177 216.141663 63.23069 217.096069 1644.553711 257.175842 2284.681152 258.184875 31.297928 267.159821 558.256592 267.178436 16.962467 274.190338 133.810562 283.154907 157.034546 285.170319 4573.213867 285.183441 53.885921 285.190643 21.731756 286.183807 46.874046 287.171387 13.705256 302.186157 424.12326 311.148132 65.302185 334.209076 150.143494 362.208771 78.456566 END IONS BEGIN IONS TITLE=CCMSLIB00016266871 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163168 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC(O)COc1ccccc1C1CC2CCC1C2 INCHI=InChI=1S/C18H27NO2/c1-19(2)11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,20H,7-12H2,1-2H3 INCHIAUX=YHKDLNDQBKTPFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266871 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266871 SCANS=2948 42.031307 459.99472 44.046947 381.594482 46.062675 116.917679 55.05394 100.628548 56.049717 171.719391 58.063549 7811.939941 58.072968 52.731144 67.053505 943.056458 70.064537 167.648819 77.038681 166.277374 79.054192 106.685722 84.079781 1060.096436 85.048546 10.569749 86.095299 297.912811 91.053726 2048.789062 93.070168 216.263992 95.084831 952.898376 102.090706 1687.635742 102.099098 107.650444 105.070206 169.662201 107.0495 110.46553 119.086693 143.823593 121.064613 621.408752 147.081573 278.00528 161.095718 97.290756 178.122742 131.673965 196.132507 75.035278 201.12355 135.393356 227.142487 432.055542 290.211487 1834.01062 END IONS BEGIN IONS TITLE=CCMSLIB00016266873 PEPMASS=365.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ganetespib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1 INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27) INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266873 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266873 SCANS=2950 77.038849 60.684013 79.021446 78.963516 96.044518 75.5606 118.06591 255.545258 121.062279 122.018547 130.065872 209.123337 136.047165 78.288628 145.075119 465.876068 160.08696 65.145523 173.058319 239.361771 280.108093 127.356529 281.099792 65.206322 306.08548 261.764832 323.113251 1270.403931 323.156891 56.71722 365.160889 346.792725 END IONS BEGIN IONS TITLE=CCMSLIB00016266874 PEPMASS=318.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163237 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(O)COc1ccccc1C1CC2CCC1C2 INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)13-17(22)14-23-20-8-6-5-7-18(20)19-12-15-9-10-16(19)11-15/h5-8,15-17,19,22H,3-4,9-14H2,1-2H3 INCHIAUX=NZQPNSJHDFVFDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266874 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266874 SCANS=2951 20.233261 27.48867 23.618029 33.17952 25.649395 36.624908 39.020695 98.442924 41.035717 176.338577 42.030914 131.005051 44.046425 535.466858 55.052444 472.597656 56.047832 936.833679 57.06805 101.66198 58.063614 3787.190186 58.071926 34.676155 59.047771 61.578014 59.06485 35.049778 65.038063 95.704811 67.053047 1834.984009 67.058411 33.140739 67.064392 13.058336 68.048561 54.036407 69.068474 140.119278 70.063751 200.93222 72.079926 3027.630859 72.090309 44.1633 73.08744 61.606812 74.095497 421.530701 77.037865 178.469009 79.052269 65.121864 82.064445 30.633579 83.072365 61.707218 84.080315 1997.494873 84.089638 42.412785 85.17115 14.344007 86.096001 20087.089844 86.106522 140.045578 86.525383 13.440113 86.835098 22.773067 87.036369 14.478227 87.092888 37.196178 91.053581 2975.541504 91.064613 96.398453 93.069885 909.219055 95.085205 3123.781006 95.094231 97.469879 98.095947 483.931702 100.111748 222.061157 102.091003 1883.052124 102.09977 56.611969 102.995094 14.646856 103.089806 100.14666 105.068909 196.734863 107.04821 176.384567 108.729439 11.819621 109.065445 142.645477 112.111748 3153.788086 113.122818 67.76828 114.127533 1224.841553 115.054749 92.087639 117.069649 103.546089 119.048195 54.966999 119.085846 257.25174 121.064217 1329.259521 121.076622 76.453011 128.06163 60.474976 129.071747 65.099083 130.122498 2908.424805 130.811584 29.973221 131.0495 44.713234 133.060898 42.667931 135.080109 110.732292 142.080338 56.432274 147.079865 519.810181 155.086761 72.018951 201.127289 112.481689 204.137848 31.261395 206.152451 127.101746 224.162842 279.351715 227.142883 567.841431 272.199524 53.528175 300.232056 409.833832 318.230927 189.099014 318.242371 10601.06543 318.255157 45.672028 318.264709 120.743797 319.575623 19.129961 321.018066 10.580325 END IONS BEGIN IONS TITLE=CCMSLIB00016266875 PEPMASS=491.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SL 910102 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc(CCc2ccccc2)[nH]1 INCHI=InChI=1S/C30H30N6O/c1-2-3-13-27-26(30(37)32-28(31-27)19-16-21-9-5-4-6-10-21)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)29-33-35-36-34-29/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,31,32,37)(H,33,34,35,36) INCHIAUX=UIAQSYFAKRGALR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266875 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266875 SCANS=2952 55.016243 4938.045898 55.052979 204.28421 57.068226 739.169434 63.022312 124.745743 65.036934 469.322968 67.05307 1135.769287 68.048073 243.29007 69.068649 216.71933 77.037918 1818.118652 81.032692 112.64122 81.056725 207.296539 82.027504 291.890778 82.064095 1589.010864 83.08741 146.812683 84.042068 210.137405 84.080177 12359.900391 91.053703 29298.380859 91.063812 221.819153 93.069588 3036.578857 94.064774 339.696991 95.048462 83.900177 95.072456 1525.689453 95.084663 2256.363037 96.044159 438.14035 98.05954 201.551956 105.069847 582.929504 106.064766 293.960114 108.042725 144.698761 108.082115 267.505585 109.075493 428.209045 109.100357 139.873749 110.096237 8693.769531 110.106834 166.809753 115.053062 163.859665 116.056557 93.945389 117.05674 320.287506 118.060448 127.168526 120.080292 297.227844 121.06443 555.30957 122.057716 417.334686 123.054749 329.465057 123.068428 127.436874 132.080505 3659.502197 136.065216 142.790726 136.075974 504.181458 137.071091 7949.27832 137.081741 207.563126 138.091476 10998.689453 138.106201 197.864365 144.080429 161.159134 149.071564 3037.4104 149.085815 116.258957 149.108475 216.848495 150.070297 212.624557 150.115219 533.684998 151.088776 313.806213 155.086044 110.981209 163.086761 7856.254395 163.096161 261.712311 165.102768 254.755142 177.101944 2626.303955 178.064743 836.479126 178.110107 10116.979492 178.126144 139.230179 180.080429 688.833862 191.073563 133.500885 191.110779 112.559242 191.117493 338.936951 192.082001 324.084229 192.121582 130.64592 194.084061 433.56665 195.091476 12509.674805 196.074554 191.170746 206.084778 180.655319 207.091125 2496.034424 220.095078 93.258957 221.071487 122.486794 221.102097 172.464417 227.117233 816.374146 228.124237 2213.617188 231.094147 133.132706 232.094208 104.64592 239.118286 121.591309 241.169815 197.63652 245.109772 336.939545 249.104965 100.204346 255.145538 167.934219 259.11911 147.776855 262.129517 156.967117 267.106995 239.146805 268.112335 114.758072 269.052429 101.805054 269.122101 406.247681 269.165344 101884.929688 269.185272 1308.167969 269.653839 124.778839 270.125854 120.971809 272.096283 136.850266 287.116455 118.482094 288.115326 145.014099 288.15799 192.541397 289.168701 94.549026 304.181458 1064.210693 306.128113 86.627129 315.124603 1049.822266 315.153778 362.776886 329.139496 3483.868652 329.16684 151.70816 330.147461 4019.944336 332.172913 179.210159 343.155884 1569.191406 357.169464 210.970917 358.177246 202.151505 371.185333 229.58374 372.194427 1067.078491 387.149628 154.639999 403.164917 208.696945 404.216583 120.933067 405.176208 290.923615 418.191162 385.486847 418.227112 103.403992 419.189087 383.613373 419.232697 114.976662 446.223816 2487.446777 463.24942 24566.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016266876 PEPMASS=483.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162715 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)n2)CC1 INCHI=InChI=1S/C20H23ClN4O6S/c1-3-31-20(26)14-10-12-24(13-11-14)19-17(25(27)28)8-9-18(22-19)23(2)32(29,30)16-6-4-15(21)5-7-16/h4-9,14H,3,10-13H2,1-2H3 INCHIAUX=NLHTVZFCYSUCOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266876 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266876 SCANS=2953 43.014217 178.0 53.037685 158.0 54.031796 131.0 55.052109 727.0 68.048355 891.0 68.962471 139.0 69.031624 140.0 71.059914 133.0 76.02816 135.0 79.028633 507.022522 80.04837 373.0 81.031471 257.0 81.043999 978.0 82.065117 480.0 83.049446 666.0 87.043961 414.345459 91.026474 127.0 93.044319 605.0 94.06337 157.0 95.059479 352.0 97.02784 138.0 99.043236 209.0 101.059723 188.0 106.040192 128.0 107.060654 239.0 109.040199 426.0 109.062149 174.0 109.076355 138.0 110.058334 188.0 110.070923 895.0 110.998993 1457.452148 114.056221 131.0 118.040604 150.0 120.055733 933.0 122.071526 1128.0 123.053223 101.0 126.055763 516.0 129.055313 144.0 133.064835 135.0 133.076157 159.0 134.059082 264.0 134.071793 317.0 136.051178 292.0 136.086105 252.0 137.082642 2044.0 139.006363 847.0 141.002228 167.0 144.068649 105.0 146.070328 352.0 147.054977 116.0 147.065536 1157.0 147.080673 337.0 148.879486 173.0 149.046265 105.0 149.082474 3049.224365 149.09491 177.0 149.101868 151.0 150.066437 291.0 152.069458 951.0 158.068085 133.0 159.066345 427.0 160.085495 343.0 161.081924 1432.901001 162.05275 207.0 162.080795 304.273438 162.090073 3382.265137 163.066437 176.0 163.074707 311.0 164.067581 208.0 172.077225 138.0 173.08078 171.0 174.1017 409.0 174.961441 784.0 175.072281 196.0 176.076294 287.0 176.081299 227.0 176.12352 216.0 181.069427 84.0 186.06662 193.0 187.098862 243.75676 187.106735 213.0 188.082489 282.0 188.117935 1358.641235 189.113983 1584.042969 190.08519 404.0 191.129837 155.0 195.139572 141.0 199.098236 1029.932373 200.070557 223.150543 200.098938 250.0 201.074066 275.807678 203.095474 86.0 203.176056 134.0 204.113281 651.0 216.098755 198.0 217.107895 3116.950684 219.130325 148.0 227.09491 175.0 232.109192 182.0 233.101608 655.637207 235.120987 212.0 243.088715 295.0 244.093048 625.739014 245.073608 197.0 245.103348 2811.580322 246.110504 333.849701 246.124176 340.0 249.151154 67.0 250.121262 268.0 259.060028 145.0 260.095001 86.0 262.10791 603.690979 262.153656 829.708801 263.115692 1037.0 263.150482 1421.897949 271.11908 406.166656 272.133881 305.0 273.135101 7807.0 273.152802 134.0 275.111908 219.199997 277.14212 876.901184 289.129822 236.0 290.134583 1112.0 291.14502 3927.280518 297.031586 204.0 299.115662 72.0 308.14798 366.0 323.036316 2019.22876 325.030792 181.747482 326.104553 201.0 355.026154 4276.171875 357.026123 826.029114 372.148376 157.0 375.070343 200.157898 377.069458 173.0 381.0466 110.0 384.135864 383.600006 386.131317 163.0 391.061707 138.0 393.079529 1532.660767 395.065186 141.000534 409.074921 1211.0 419.055389 313.0 423.067505 186.0 437.067444 1990.409058 437.08725 249.857147 447.089447 84.0 449.104553 3429.088135 465.105438 484.0 483.11203 842.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266877 PEPMASS=449.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL369013 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)[nH]c1c2CC2(C)C(=O)N(CCN(C)C)C(=O)N2C1c1cc(O)ccc1 INCHI=InChI=1S/C25H28N4O4/c1-25-14-19-18-13-17(33-4)8-9-20(18)26-21(19)22(15-6-5-7-16(30)12-15)29(25)24(32)28(23(25)31)11-10-27(2)3/h5-9,12-13,22,26,30H,10-11,14H2,1-4H3 INCHIAUX=WZPPKLIFRIGODY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266877 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266877 SCANS=2954 58.055988 1399.362061 70.057686 106.353516 72.072037 1595.19458 72.077797 176.103577 111.048073 3266.481934 111.055275 142.768723 113.063545 53.660572 115.079796 1452.724243 139.045731 3148.532959 141.062042 241.729416 184.10759 12186.357422 241.098694 73.949806 248.112427 187.820999 264.109314 561.803467 265.115234 1419.800415 318.122375 616.088501 333.125031 152.474655 404.169525 839.060669 449.222961 1056.290405 450.218231 109.524132 END IONS BEGIN IONS TITLE=CCMSLIB00016266878 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(+)-catechin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266878 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266878 SCANS=2955 25.333183 138.0 30.775595 107.0 41.002384 25.0 41.039604 137.0 43.018364 214.0 51.024391 231.0 53.037468 108.0 55.017662 202.0 55.0219 126.0 65.039131 600.0 67.053322 284.0 67.62925 21.0 68.996414 398.0 75.021622 70.0 77.038734 608.0 79.053452 63.0 83.049042 222.0 91.054184 1005.632935 93.033112 212.0 95.048134 349.0 97.024933 122.0 97.029572 161.0 99.00901 142.0 105.067238 24.0 107.048607 138.0 111.043587 568.0 115.05481 307.0 117.068176 100.0 119.050514 471.368408 119.619049 26.0 119.830429 48.0 121.040398 92.0 121.066322 93.0 123.043968 4209.138184 124.055183 122.0 125.43924 11.0 133.070084 92.0 137.06192 98.0 138.934601 87.0 139.039749 2788.0 139.056808 35.0 143.05014 380.0 147.044083 1358.46582 148.270477 13.0 161.057861 358.0 177.054031 213.0 179.031204 120.0 179.070724 277.0 207.064987 102.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266879 PEPMASS=414.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=911397-80-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C)c(Cn2cc(C#CCC(C)(C)O)c3c2nc(N)nc3Cl)ncc1C INCHI=InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26) INCHIAUX=VOASEWXFCTZRDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266879 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266879 SCANS=2956 43.018181 101.314484 59.04855 762.869629 77.038727 1343.623291 91.053894 633.267334 93.069794 2283.404053 94.041397 241.492752 103.054939 120.012848 106.066414 236.608414 108.080521 499.607483 120.080681 4815.847168 122.096008 156.404449 135.066574 196.922897 136.075577 5094.278809 138.090698 96.510735 150.091522 3309.579102 168.10321 239.844864 267.113525 126.084816 282.13443 846.919434 305.126923 204.628967 318.111694 1805.953003 320.149567 433.198212 329.095947 79.038551 345.152496 105.335045 354.11615 218.837158 356.12616 785.092407 360.178864 297.136658 364.173431 43.247658 378.191162 776.29303 414.168976 1669.294556 END IONS BEGIN IONS TITLE=CCMSLIB00016266880 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ADL-5859 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3 INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266880 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266880 SCANS=2957 41.02599 129.350739 42.034389 1454.639771 44.013577 4464.772949 44.02058 158.805954 44.049782 299.55542 56.049652 5369.757812 67.053917 178.343445 69.033295 106.251984 70.065887 170.187317 72.044327 16053.364258 72.052437 53.187538 72.055054 39.326679 72.081139 130.346466 73.042984 39.120113 77.03846 553.172668 79.054268 296.683502 80.049515 112.213478 81.057289 349.032166 82.065506 839.879517 90.046448 98.121819 91.05439 811.068298 94.065002 429.955505 95.012711 802.542114 95.050407 231.973541 96.080719 5193.399902 96.086639 174.553421 100.047325 35.702812 100.07534 7695.437012 100.085587 112.222618 103.054276 586.558777 105.033386 2907.912842 105.045639 37.832489 107.04847 523.600403 115.053566 409.149414 117.073738 133.086639 118.041916 140.192856 119.050438 316.189301 121.064392 49.601696 123.044312 1611.115845 127.05378 128.801575 128.061737 796.520264 131.049377 218.3452 135.044296 149.180115 137.057373 72.475769 141.069946 457.5914 142.038986 213.234818 142.078934 183.192215 145.065109 182.232742 147.044601 2085.078857 150.055023 170.04306 153.070297 521.20575 156.057404 435.602417 157.06485 865.186157 161.05986 2584.329834 163.07457 264.077881 165.069397 401.678802 169.064941 532.186584 169.091339 116.720917 173.060104 82.376801 178.078323 272.09375 181.063446 256.904785 182.073029 312.298553 183.10318 88.912712 183.116989 102.16729 185.059998 61.884602 187.072845 110.305977 191.083832 136.878555 195.07373 31.640676 195.08165 79.169571 196.052063 302.944153 196.07724 52.794872 198.092255 89.102928 199.075577 192.749695 202.083847 208.710999 202.121033 247.979309 203.095078 87.495262 204.138397 85.83036 206.071243 114.047585 209.093079 135.830551 211.0755 134.35762 221.096634 123.344749 222.069321 248.068024 225.053452 702.894043 226.076263 53.076302 227.072647 80.534019 227.088196 47.46088 228.136673 102.5354 231.084 70.182442 232.080322 15.609899 234.067062 125.258118 235.073029 385.195557 235.107956 82.594597 237.050507 340.483276 237.061996 112.649513 237.092163 419.171906 239.069748 301.685608 242.150116 39.918083 242.157181 197.082886 245.094498 124.493401 246.104324 183.212479 248.074539 175.162903 248.0849 974.618042 249.057327 56.652336 250.066147 20.703125 251.07193 67.77298 254.154648 228.152222 263.06958 628.186951 263.106995 771.736816 265.08609 9270.199219 265.100769 59.73671 269.103333 187.088516 273.09375 262.583313 274.108673 84.148056 276.074677 83.687729 277.085754 4484.730957 278.117371 423.050995 279.100555 921.064575 283.179199 190.589005 283.18399 46.223434 291.10141 11436.602539 291.126465 34.344112 292.1315 280.145081 293.125488 13.713439 298.143005 472.874939 298.152374 139.659195 303.103851 130.871964 320.129028 3391.783936 322.14859 76.784317 323.153107 65.443649 336.158997 2051.14624 338.175049 9444.714844 338.189362 90.589783 339.203369 87.332443 340.472046 40.843235 350.17511 1359.259033 352.188202 29.925938 352.191895 740.671143 364.19046 3027.876465 376.197571 52.710239 393.21814 798.670349 END IONS BEGIN IONS TITLE=CCMSLIB00016266881 PEPMASS=431.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL369013 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)[nH]c1c2CC2(C)C(=O)N(CCN(C)C)C(=O)N2C1c1cc(O)ccc1 INCHI=InChI=1S/C25H28N4O4/c1-25-14-19-18-13-17(33-4)8-9-20(18)26-21(19)22(15-6-5-7-16(30)12-15)29(25)24(32)28(23(25)31)11-10-27(2)3/h5-9,12-13,22,26,30H,10-11,14H2,1-4H3 INCHIAUX=WZPPKLIFRIGODY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266881 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266881 SCANS=2958 79.054108 313.0 107.048599 83.0 109.045197 109.0 115.054688 56.0 131.052231 118.0 135.061371 135.0 147.111893 112.0 153.068771 110.0 155.084579 66.0 185.07695 104.0 201.025635 81.0 201.168167 30.0 211.091431 88.0 224.738785 11.0 234.082504 64.0 248.115829 103.0 259.092773 111.0 262.08194 59.0 263.122925 80.0 264.089355 75.0 273.105865 95.0 275.084656 131.0 287.088684 102.0 291.113037 115.0 299.139862 25.0 318.137634 88.0 342.141998 58.0 344.146545 109.0 385.152924 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266882 PEPMASS=296.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glemanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1 INCHI=InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2 INCHIAUX=AXNGJCOYCMDPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266882 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266882 SCANS=2959 39.011753 58.314934 41.027504 56.924225 42.023304 161.617767 43.0275 73.39254 44.03978 78.278847 44.362118 31.269939 50.006634 104.051735 51.014565 638.837036 52.360664 20.063564 55.047314 35.064514 55.407284 24.797066 56.041977 407.112366 65.034012 475.638245 65.111099 30.503092 67.048592 694.608582 68.043655 58.109318 69.064774 88.459877 70.059845 105.005226 73.131981 32.894287 75.059021 50.740158 75.892471 31.985771 77.034698 8251.405273 77.043297 107.480827 78.917618 41.855083 79.044785 87.274254 79.050423 14077.498047 79.05661 160.052124 79.061523 144.146591 79.476723 30.860714 80.044701 80.32486 82.061592 721.332336 84.077209 236.853424 90.972389 33.433151 91.051514 11894.494141 91.062271 206.053391 91.891602 44.26582 95.047348 304.836548 95.070625 449.071716 96.077873 809.996521 98.093529 437.928955 102.043861 51.668926 103.052307 8284.386719 103.062317 159.923706 104.072807 29.052336 104.933525 51.952461 105.014404 19.699915 105.032707 197.124405 105.043221 230.264328 105.052177 39.535679 105.068291 72462.4375 105.080399 816.013123 105.152519 19.704172 105.224869 18.853516 105.261841 25.080154 105.283653 31.485003 105.315376 25.071377 105.366432 111.662567 105.373009 77.128609 105.55777 22.867527 105.665558 16.140446 105.733696 18.610218 105.845886 17.748482 105.892494 21.84263 106.033783 21.374208 106.164848 32.324791 106.174324 17.951752 106.237427 17.074478 106.821121 28.185797 107.046715 23.397882 109.086235 78.508247 114.089371 46.690636 115.053154 850.073181 117.056435 178.090012 117.068748 2097.419434 119.084846 88.054207 120.081245 57.020584 128.060165 92.656693 129.068604 568.145386 130.064804 58.900517 131.071869 77.846756 132.079697 391.506073 134.095718 2159.923096 134.104858 51.324898 142.078354 83.236069 143.084076 154.265213 144.080597 121.43515 144.088654 39.447781 145.1008 630.712708 146.095032 250.508194 147.09877 59.281982 148.112122 810.486084 155.086365 87.982307 157.099045 71.267807 158.096375 134.698425 160.08168 43.587345 160.112106 1249.949219 169.952423 24.891529 172.112106 147.240906 174.127274 540.855591 186.12796 2244.346436 186.1371 66.483017 204.139511 338.914246 205.137924 32.9715 205.146057 45.456764 250.158554 82.164452 276.176819 77.201996 278.164001 31.740545 278.190552 25803.017578 278.210144 201.121567 278.431244 16.579739 279.584045 16.845015 279.749817 16.458384 279.892883 22.162886 296.200745 4783.958984 296.213715 70.767662 296.22345 74.031868 297.236908 33.37677 298.200684 31.162451 END IONS BEGIN IONS TITLE=CCMSLIB00016266883 PEPMASS=396.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apadoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1 INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27) INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266883 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266883 SCANS=2960 39.011845 147.532761 41.028099 392.188507 42.023544 1203.144775 43.044659 325.437897 53.030262 71.433304 54.02618 133.325165 55.047115 5010.504395 55.05455 79.860153 55.073666 16.655628 56.04298 268.265259 58.058235 1865.416016 68.044449 205.146698 69.052261 851.763672 70.060371 11644.445312 70.064774 71.608604 70.069733 209.713699 70.075035 20.108868 71.057114 91.399437 71.06797 911.62915 71.073296 78.892593 83.067711 127.005966 83.082222 539.305115 84.077614 1039.077393 95.0849 136.196091 96.078682 566.514221 97.086266 3436.783691 97.097778 23.242022 108.075775 37.474346 110.094589 4332.55127 110.106308 98.44912 111.058273 18.661375 111.115135 48.281952 111.456345 21.445303 112.015739 45.237961 112.036057 167.239227 112.044769 57.984875 112.054863 73.658669 112.073471 82.752228 112.0839 51.3545 112.093887 26.136621 112.099777 134.57338 112.110756 133531.71875 112.123444 2265.466309 112.211334 37.829018 112.243843 39.869778 112.35434 18.292994 112.418259 186.995819 112.42485 136.775299 112.497566 19.712799 112.640968 17.656677 112.684181 28.363352 112.713646 23.411676 112.731941 19.937685 112.744698 18.47435 112.7696 31.407642 112.786575 18.026661 112.801865 18.79232 112.80764 33.270874 112.825333 21.592194 112.850517 30.9918 112.864014 37.732388 112.916428 44.756859 112.933563 11.12684 112.965408 19.891726 112.993698 26.91581 113.014977 22.877375 113.031334 15.082901 113.060455 31.661985 113.106659 225.708694 113.211876 27.28615 113.262627 30.461472 113.270874 34.249958 113.277802 19.31673 113.313034 19.334633 113.32328 24.909307 113.459961 25.885426 113.588051 13.149698 198.035965 72.037094 238.067642 105.67868 240.085037 207.559189 241.084625 92.714165 266.060791 41.933163 267.066284 33.22813 283.090973 745.076111 325.13623 344.948303 326.135559 75.681526 END IONS BEGIN IONS TITLE=CCMSLIB00016266884 PEPMASS=560.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW-870086 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1C(C)(C)C1(C)C)C(=O)OCC#N INCHI=InChI=1S/C31H39F2NO6/c1-16-12-18-19-14-21(32)20-13-17(35)8-9-28(20,6)30(19,33)22(36)15-29(18,7)31(16,25(38)39-11-10-34)40-24(37)23-26(2,3)27(23,4)5/h8-9,13,16,18-19,21-23,36H,11-12,14-15H2,1-7H3 INCHIAUX=WUBKGTSFJSEIEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266884 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266884 SCANS=2961 25.577557 32.04834 41.028717 155.442108 41.435318 10.06294 55.04726 2972.124268 55.052197 159.447403 57.06308 1630.934326 69.0289 325.049683 69.064598 1865.825806 73.023949 62.986839 79.050369 106.690186 81.067543 461.284607 83.044327 216.527527 83.082008 1380.462891 91.051422 731.380676 93.06781 603.166382 95.046852 273.743835 95.083839 122.892807 97.099007 6081.317871 101.093773 383.333466 103.053017 102.12014 105.067398 864.006226 106.076569 86.468079 107.046738 91.806908 107.084244 2032.632202 109.062706 164.0448 109.097733 297.482574 117.069511 449.387878 119.084518 491.828583 121.063477 6861.768555 121.079041 97.649475 125.039162 57.829529 125.095306 20181.878906 125.109222 194.14595 126.057449 41.211411 128.059799 89.196129 131.085495 663.65564 133.065216 438.768524 135.08046 1579.330688 135.090469 162.112274 137.073975 333.368988 139.055405 280.565094 141.069275 132.771179 143.086899 245.689377 143.106018 3870.491943 143.116318 179.420944 144.055756 71.772522 145.064789 777.502319 145.101318 208.215088 147.080002 494.820892 151.091431 681.175354 155.084229 136.56456 157.102127 155.419479 159.079727 824.472717 159.089188 105.409775 161.130936 61.256195 163.053818 94.292534 163.09082 131.439224 164.107971 166.344284 167.082169 98.981422 169.064667 116.467598 171.080139 573.997192 173.096069 177.334793 179.044891 94.977699 179.086166 2392.361328 179.097809 132.769592 185.059662 239.243134 187.076111 230.455887 187.09227 119.238754 188.10907 172.116394 189.072464 110.101822 191.086594 207.454742 192.101486 252.210815 195.079819 143.495087 198.107315 164.858261 205.065079 256.236603 205.104919 442.110718 209.096237 447.852631 211.112564 127.966591 216.100479 309.937164 222.104828 87.427734 236.108353 456.250214 236.124634 87.304161 237.12442 43.950199 247.145355 209.537567 249.12738 157.444962 251.143204 261.072754 255.119598 78.703049 257.133881 199.955765 260.117584 458.162659 265.15918 1801.661255 267.152954 63.607853 272.107513 174.547333 275.143402 3092.664551 275.155487 120.355431 277.191833 89.009979 280.122009 121.320015 285.163605 55.441605 290.118439 102.744308 292.146881 202.446121 293.154236 2335.904053 294.165955 94.256668 295.147278 889.493896 303.137665 311.018799 305.118317 242.921021 305.132202 126.184013 313.160583 1183.313354 320.139526 207.590912 323.143616 236.703278 332.164581 133.514175 341.149994 96.312798 345.130249 59.506325 350.166473 156.861282 350.174622 535.930542 360.15921 1108.286255 380.168243 189.055603 561.375305 136.626831 562.399658 45.879124 END IONS BEGIN IONS TITLE=CCMSLIB00016266885 PEPMASS=370.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4474822 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cccc(C2CC3CCC(C2)N3CCNCC2CCCCC2)c1 INCHI=InChI=1S/C23H35N3O/c24-23(27)19-8-4-7-18(13-19)20-14-21-9-10-22(15-20)26(21)12-11-25-16-17-5-2-1-3-6-17/h4,7-8,13,17,20-22,25H,1-3,5-6,9-12,14-16H2,(H2,24,27) INCHIAUX=RWFLDXRPMXAIED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266885 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266885 SCANS=2962 39.012733 47.630138 41.028576 204.083679 42.023491 126.048523 44.002613 37.185764 44.039734 2523.816162 44.046078 125.182236 53.032883 79.076195 54.026932 102.743881 55.047016 4886.936523 55.052788 58.048489 55.470558 17.286011 56.042294 842.498474 58.058662 316.256104 67.049118 1442.859375 68.044334 2882.598633 68.054947 148.050507 69.060539 81.91777 69.065254 685.713867 70.058807 102.422157 77.034348 127.257614 79.052261 187.906189 80.046196 171.82135 81.06324 86.880005 82.061043 419.428375 84.07753 680.957458 91.051628 1956.526611 92.048012 51.477509 93.067543 411.771179 94.062538 401.692627 96.078575 9061.573242 96.08522 192.873734 97.074669 62.631977 97.08622 707.316406 97.098862 3551.157715 98.060371 36.556999 98.10466 44.367229 103.05378 91.681107 103.499382 10.477605 105.06826 572.509094 106.063499 128.390457 107.066391 68.61161 109.089012 51.829796 110.095032 2033.047729 111.803688 12.439985 115.051826 428.735687 117.068687 695.296936 117.082664 48.892643 119.047768 254.56044 119.083939 146.498718 127.053818 135.347931 128.061142 1721.223877 128.07251 38.830242 129.068726 1946.300537 129.07692 155.167206 131.048965 97.578857 131.084824 88.506195 134.059616 1881.345093 134.067703 42.737484 140.142883 10081.90332 141.069839 752.09021 141.107269 25.394934 141.141541 210.733597 143.085327 1726.115112 143.102249 76.973701 145.064178 135.009598 145.101471 84.331078 146.061752 61.870941 148.075653 399.73465 154.077866 116.989784 155.059677 75.268967 155.084366 130.171432 156.053925 33.92165 159.080872 43.835144 162.092392 101.832619 167.085754 132.811829 169.067429 203.4366 169.103455 275.901337 171.081512 80.411392 171.118027 289.224243 172.076706 163.531815 183.106323 73.813812 195.076401 47.083313 197.096634 226.182724 212.104431 40.69014 214.123169 559.232971 229.132187 53.889877 231.149399 3307.16748 231.178528 39.32061 232.133545 55.252716 240.137085 153.91716 257.087616 22.366343 257.110779 15.81989 257.151703 114.720444 257.164703 32483.689453 257.184326 159.856491 258.08374 57.38406 258.618958 10.190465 370.285156 2730.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016266886 PEPMASS=297.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=METHDILAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(CN2c3ccccc3Sc3ccccc32)C1 INCHI=InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3 INCHIAUX=HTMIBDQKFHUPSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266886 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266886 SCANS=2963 34.45998 57.61121 39.012775 53.335602 42.023655 571.419861 44.03968 1296.422485 44.042652 85.089592 53.030064 131.892258 55.047039 2007.55835 55.053677 164.527725 56.04237 776.953857 56.046963 55.576767 67.049454 74.695877 70.060204 3200.983887 70.069023 77.961052 71.068199 1203.797729 71.082153 48.514942 77.034744 85.059288 81.054352 48.749821 82.061287 117.813103 83.069435 405.411743 83.075195 68.091156 84.077469 1924.711182 91.052032 98.659866 96.079048 440.561249 98.094276 9759.146484 98.104469 45.7131 99.092705 93.130188 103.054337 40.433601 105.06694 87.525665 109.008553 372.44165 115.053078 65.838158 136.020844 226.140259 151.054413 171.525665 166.066177 62.298309 167.071609 606.618286 178.065125 350.629333 179.072601 940.167053 180.080399 5572.883301 180.0914 194.676208 180.098709 93.585747 185.041595 27.748556 198.037369 82.796608 199.045746 1677.540161 200.041031 148.282394 204.076279 112.917587 204.081619 312.00946 211.045685 52.022987 212.052887 6906.742676 212.065628 63.852844 212.07135 26.813393 212.121704 25.710611 212.921494 19.314728 213.049591 64.477219 213.49498 16.453068 214.069458 274.217651 218.095413 413.01651 223.04454 1433.813721 223.052414 125.258545 224.064133 51.137505 232.11113 279.860901 234.125992 301.920166 236.053192 3234.287109 236.071304 24.120323 237.060226 6365.126465 237.075439 51.777557 237.083527 10.613356 237.090744 50.137733 238.067566 131.790054 239.057678 119.358139 249.057266 74.772301 251.073944 366.35141 264.087799 86.298271 266.100189 4403.865723 266.121979 53.815224 297.141205 887.782654 297.150238 134.555939 END IONS BEGIN IONS TITLE=CCMSLIB00016266887 PEPMASS=396.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ethaverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OCC)cc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1 INCHI=InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3 INCHIAUX=ZOWYFYXTIWQBEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266887 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266887 SCANS=2964 24.009161 50.342991 43.008015 81.226143 55.011406 58.937519 77.035477 84.915771 91.051262 118.27961 101.037239 20.919481 103.054138 65.125847 109.027878 30.727589 110.034393 1007.876953 117.056313 68.528763 118.065445 32.714622 119.047707 89.526154 119.084244 36.559017 123.043282 220.270386 128.048416 4819.023438 128.059036 100.995049 128.063248 66.483925 129.04422 103.381416 130.062881 142.777664 133.052689 80.527031 135.042419 53.532242 135.514496 21.775879 137.059006 163.492035 137.097458 29.060757 145.051392 53.360851 146.059631 1394.562012 147.043228 160.687698 147.078323 36.417202 151.074127 28.215281 156.044052 5081.133789 156.053711 92.496613 156.060181 28.439075 157.063263 56.76836 158.060623 383.009705 159.043503 79.232994 161.046906 188.808014 168.057053 76.631615 172.077591 27.609303 174.054962 5886.088379 174.067169 123.869774 174.090256 59.141766 180.08075 48.434574 184.075195 64.441833 186.054276 494.008972 189.080002 109.747002 196.076599 37.950764 199.061584 93.791046 200.07341 81.016914 202.085983 6331.202148 202.105881 35.915672 210.095581 62.73888 213.075912 38.074593 217.109924 96.814674 223.099136 30.238884 230.117447 5074.532715 230.136124 26.190826 236.069885 54.471172 238.081818 150.256073 239.096436 85.022774 240.064911 21.030338 251.093933 160.219879 254.082535 29.114305 255.091644 62.474766 265.108612 110.251312 266.080902 159.442017 267.088257 586.490295 276.102142 46.037708 277.105194 43.127853 278.118134 41.330513 280.096771 1025.54126 282.114777 26.214231 283.084137 287.707886 284.12915 130.752579 292.098724 36.590916 294.11142 335.267487 295.118103 443.970825 295.125031 30.972578 296.083832 30.222496 296.0914 1166.266357 308.092163 41.287731 308.12793 301.34317 310.10675 320.618591 311.114868 552.010498 311.15451 33.022625 312.123138 289.845032 312.131073 63.362331 312.158844 894.734375 313.158112 69.659134 321.138367 42.649799 321.173706 30.840975 322.110596 43.333946 322.143799 302.553619 323.143707 45.633293 323.150238 413.58847 323.156738 31.78264 324.122467 4337.189941 324.134247 48.859623 324.145081 21.580626 324.160126 233.233475 326.125214 40.263573 336.153625 38.551769 337.167389 699.242676 337.18222 33.536224 338.119385 47.56831 338.138214 1028.184082 338.160736 42.101665 339.160919 92.650154 340.154114 4798.07373 340.172607 93.50132 340.188599 179.220123 340.194214 82.08622 341.17218 69.089516 348.158051 106.507484 350.175079 864.416809 352.1138 47.726501 352.139801 26.015896 352.15448 10849.891602 352.166901 74.622353 352.1875 31.417084 353.146057 34.647671 353.170258 70.61319 353.363647 32.264111 354.15741 177.71727 366.169922 2041.552368 367.176453 317.080933 368.185455 12691.824219 368.206635 240.612534 396.064301 38.118008 396.216736 20980.757812 396.240356 96.863167 397.20578 92.287102 397.254822 33.22057 397.386292 21.880966 398.204559 25.767714 END IONS BEGIN IONS TITLE=CCMSLIB00016266888 PEPMASS=304.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163196 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNCC(O)COc1ccccc1C1CC2CCC1C2 INCHI=InChI=1S/C19H29NO2/c1-2-9-20-12-16(21)13-22-19-6-4-3-5-17(19)18-11-14-7-8-15(18)10-14/h3-6,14-16,18,20-21H,2,7-13H2,1H3 INCHIAUX=YRMWSCZGZCAHJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266888 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266888 SCANS=2965 44.040314 110.684341 56.041691 88.754486 72.07621 594.935059 91.050301 81.815239 95.082047 348.022339 116.106339 262.360138 END IONS BEGIN IONS TITLE=CCMSLIB00016266889 PEPMASS=524.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Calcimycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2 INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35) INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266889 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266889 SCANS=2966 43.008373 488.477478 57.063713 165.627411 66.029236 369.202545 67.048576 1023.060669 69.028915 491.810394 69.064629 948.863342 77.035553 221.607315 79.05027 1093.104004 81.066696 773.057495 83.082649 603.25 85.062141 687.311707 93.067276 918.144287 94.026306 6780.165527 95.0467 1378.640991 95.066154 121.266876 95.08252 1150.251221 97.061981 427.324341 105.068748 556.797791 106.064133 1254.991455 107.084526 1737.463013 109.063339 1925.123169 109.099937 1207.659058 111.079185 207.973862 113.058388 311.147095 113.07383 127.169212 119.084259 966.222595 121.100243 1485.7771 122.059364 311.664764 123.044899 242.177246 123.079422 2088.175049 123.11702 99.093651 124.073639 206.979904 125.059875 186.794601 131.084625 166.631424 132.042984 722.66394 133.101257 592.826782 135.079514 1278.531494 135.116577 286.495575 137.070709 193.189316 137.096222 2968.845703 139.111893 274.764465 146.095825 260.718048 147.115448 390.926697 148.039246 139.450165 148.061661 97.368568 149.130417 405.919586 157.100327 274.951752 158.095276 593.050598 159.116745 1308.555786 160.074646 208.069534 161.070404 1130.639893 163.08757 704.25 163.111771 714.954956 164.070007 158.342438 165.090439 177.163177 165.127213 779.013245 171.114502 112.452171 173.132309 139.559891 174.091537 422.395111 175.111847 1222.913574 177.127823 667.10675 187.149109 370.203369 189.065613 3357.983887 189.16507 174.611328 191.082489 284.78656 201.064636 113.274918 202.086838 336.603302 203.144684 296.959808 204.084625 115.358521 205.16037 269.444122 207.076431 218.107727 214.113129 94.368568 214.122009 140.334396 215.119385 521.235168 215.147003 186.989944 218.066742 102.547829 223.168198 210.692917 229.097366 319.579163 229.133621 528.094849 231.137894 316.575134 231.1492 104.725082 233.154358 1177.269043 241.098282 518.183289 245.092178 526.288147 255.112656 700.363708 255.124176 120.3545 257.129211 679.442139 260.165436 280.520813 273.124817 168.706985 275.140076 363.471436 281.093079 137.529739 282.186981 218.88826 283.107758 1025.656616 287.175568 315.060028 300.196442 1259.77356 301.118652 2524.215576 301.13504 147.531754 307.147003 182.515671 308.164673 143.498398 309.170349 149.704987 311.136383 476.836182 311.172272 168.531754 313.155243 793.69812 318.20639 998.638916 325.154419 1638.759766 325.19104 442.147003 327.173065 108.68409 327.205536 103.378624 339.202118 202.770981 355.200836 644.302246 357.217712 1109.846069 365.185883 2578.937744 369.254242 235.05632 375.20874 608.032715 377.223572 897.325562 383.197083 3882.691895 385.192688 482.092163 393.217255 3027.082764 395.23288 4049.945312 401.208252 1148.991089 403.203094 1114.293335 411.227173 472.140991 413.240051 1132.36145 421.212433 4045.100098 439.221588 1648.837036 444.263397 384.581665 452.231476 683.207703 460.260864 413.202026 462.272675 558.764526 470.246521 1593.724854 480.285736 180.545822 488.254639 4456.687988 506.26593 2657.906006 524.271912 683.84668 END IONS BEGIN IONS TITLE=CCMSLIB00016266890 PEPMASS=457.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CL-283796 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCN(Cc1ccc(CCC(C)C)cc1)C(=O)Nc1c(C)cc(Cl)cc1C INCHI=InChI=1S/C28H41ClN2O/c1-6-7-8-9-10-17-31(20-25-15-13-24(14-16-25)12-11-21(2)3)28(32)30-27-22(4)18-26(29)19-23(27)5/h13-16,18-19,21H,6-12,17,20H2,1-5H3,(H,30,32) INCHIAUX=YQFGILAFZYCULR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266890 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266890 SCANS=2967 44.03978 595.640747 55.046509 159.694275 57.063049 4016.15625 57.687534 10.539435 69.064468 1384.171143 69.070343 185.723953 77.034508 166.950424 79.050591 598.46344 81.066429 586.368286 91.051292 14061.423828 91.059715 119.631927 93.066231 514.733459 95.08371 129.788712 103.055344 83.511215 105.068115 10116.262695 105.07917 49.725399 107.084221 245.602753 119.08445 1651.831787 121.089409 80.580322 128.142715 968.798462 133.101685 379.896881 161.132629 13586.581055 161.14592 75.391457 297.172089 189.104202 457.297699 868.90387 END IONS BEGIN IONS TITLE=CCMSLIB00016266891 PEPMASS=335.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DNY3HZ943X [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1 INCHI=InChI=1S/C18H26N2O2S/c1-8-22-16-20-19-15(23-16)11-9-12(17(2,3)4)14(21)13(10-11)18(5,6)7/h9-10,21H,8H2,1-7H3 INCHIAUX=RNZOILMUIJSTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266891 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266891 SCANS=2968 38.952694 10.272964 43.008015 58.388596 46.055634 19.437756 55.046722 12.871845 57.027138 10.388468 79.04879 14.764854 80.944611 20.345385 95.085182 19.918262 97.062485 13.103072 99.042076 14.397829 109.099144 17.142828 115.07357 11.766953 123.040329 13.266776 123.078598 18.835928 163.07251 10.713946 193.083282 18.477697 275.162994 19.380934 277.140961 82.091492 277.149506 11.884959 334.070648 10.614136 335.143402 22.329279 335.148987 25.834908 335.182373 87.730637 335.188568 11.921137 335.218933 18.389515 337.166901 11.197133 END IONS BEGIN IONS TITLE=CCMSLIB00016266892 PEPMASS=300.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZACONAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc(Cl)c(C2(Cn3cncn3)OCCO2)cc1 INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266892 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266892 SCANS=2969 39.048279 56.93343 70.054649 299.993713 89.048477 156.142853 99.008247 382.31308 123.003296 982.277832 124.999222 88.542831 152.002029 43.473228 158.933868 44.467358 158.976059 21845.578125 158.989746 173.26416 160.373871 29.133076 160.972488 2570.966553 172.953598 845.651672 172.965927 69.831154 174.950745 126.773911 200.111099 45.65723 216.97937 697.090393 218.977051 45.598728 230.995926 2460.313721 232.994736 370.276154 300.029022 378.169312 END IONS BEGIN IONS TITLE=CCMSLIB00016266893 PEPMASS=496.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1100318-47-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)c(Cl)cc2)c(C(=O)c2c3cc[nH]c3ncn2)nc1 INCHI=InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28) INCHIAUX=LUUMLYXKTPBTQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266893 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266893 SCANS=2970 118.044678 1382.663086 146.033951 94.499275 198.088684 277.016663 224.037247 11.639241 224.054245 25.917297 224.09053 6145.404785 224.108063 116.469337 224.236847 30.722368 225.084625 108.093735 252.08548 86.672424 253.092514 397.868896 285.041138 34.237957 496.028625 168.896851 496.048126 4839.520996 496.068726 65.70668 497.05661 221.949661 498.045471 1133.026855 END IONS BEGIN IONS TITLE=CCMSLIB00016266894 PEPMASS=261.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DIAVERIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(Cc2cnc(N)nc2N)cc1 INCHI=InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17) INCHIAUX=LDBTVAXGKYIFHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266894 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266894 SCANS=2971 42.00964 133.032059 43.017448 1482.578491 52.009499 474.998566 54.025642 3663.545166 54.030945 269.486908 59.48056 84.290382 60.04837 539.805054 60.058693 85.258095 61.292557 52.903046 65.0317 97.064659 68.031487 2171.245117 77.033981 982.192932 79.024857 250.06427 79.032242 132.354889 79.050613 720.62262 80.789093 79.290382 81.030479 107.516182 81.041077 31654.083984 81.049622 155.714798 81.587143 42.967789 82.027794 69.77404 82.038078 153.935822 91.051376 425.408722 94.036743 223.548004 95.046257 463.966095 103.053558 646.159729 105.031853 292.355377 106.038719 3298.334961 106.064232 179.581161 107.047859 5839.368652 107.05526 174.77388 107.06115 98.516182 107.531326 15.80649 108.056129 427.062988 109.049301 810.547668 109.927666 65.064507 110.057533 8049.665527 110.188011 66.741989 115.052971 107.967789 116.049728 265.021942 118.06385 207.419708 121.064903 159.741592 122.058167 111.129005 123.043091 803.967285 123.053291 109.258415 123.065941 54451.300781 123.079681 210.826859 124.06324 789.309021 124.082458 88.709854 124.409409 62.225643 124.472244 37.419312 128.048843 240.516022 130.063995 930.269958 131.048904 1537.997314 131.070923 155.000153 132.079025 85.774117 133.026413 304.452332 133.048309 137.806885 133.076431 435.83847 135.043823 2258.228516 136.075928 96.516029 137.079544 108.580612 141.057663 189.677399 144.043411 185.710007 144.049377 82.870911 144.069168 166.322205 145.075958 722.35376 146.058533 213.748322 147.066223 200.451126 148.038589 123.16082 148.076309 171.451447 149.045563 242.645035 151.074875 1233.728394 155.060699 369.934692 156.044006 542.128296 157.076141 102.580688 158.060516 1909.590942 158.071976 353.524963 160.07402 245.999527 161.082901 461.225006 161.094086 120.225723 170.072937 370.03244 171.057632 140.290787 171.067886 177.741821 172.074112 505.278381 172.086212 436.224854 173.070923 354.613617 173.082748 869.93457 174.056961 85.870995 183.057022 304.096222 185.082047 369.289978 186.065628 125.838463 187.098083 1847.707764 188.068466 186.580688 198.065414 233.291336 199.07135 299.031891 199.097565 90.516029 200.082397 561.785278 200.10611 524.387634 201.066757 93.967705 202.085312 302.839172 202.114777 124.483658 203.092453 1423.900269 213.089783 86.193268 215.092026 1100.55896 216.100113 5476.723633 216.115692 85.38678 216.250153 41.61282 217.108246 10391.611328 217.126785 73.387421 227.090714 144.451126 228.079712 379.115051 228.100906 131.87059 229.108994 679.002625 231.086456 878.28894 243.088318 440.44751 244.927872 78.741829 245.082764 233.613144 245.103683 69823.414062 245.122681 825.867737 245.307892 11.387099 245.557495 36.741829 245.94693 22.838701 247.27272 29.483814 261.134705 20672.806641 261.165375 35.113911 261.811462 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266895 PEPMASS=429.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=METOSERPATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC)C1OC)c1c(cc(OC)cc1)[nH]4 INCHI=InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3 INCHIAUX=FPGCYQVKNKEGRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266895 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266895 SCANS=2972 41.026558 93.597473 44.038342 274.629272 68.042984 22.739174 71.045525 314.703827 75.039169 111.505135 80.046303 107.795219 91.053604 279.242645 93.055145 113.734642 94.063911 430.947113 97.063812 117.694794 105.054642 68.595314 106.06324 188.67305 107.073135 230.932922 111.043823 177.766754 115.053238 334.09967 117.054115 92.522118 117.069435 38.54459 118.064568 526.71582 119.083862 274.158234 120.079269 92.073647 121.06398 231.821854 122.05777 68.103241 129.05513 107.456886 130.065491 206.892944 131.072357 486.430206 142.065536 128.918167 143.073318 650.199829 146.095657 78.897865 147.080414 257.605011 156.080505 88.921661 157.089127 202.689697 159.06752 1392.210571 159.080078 109.217926 160.077286 531.399536 160.089645 62.059582 164.110184 292.908508 167.071533 78.054993 170.059219 66.703072 174.0914 8757.888672 175.076035 79.367523 176.106812 45.290886 178.086166 190.340332 179.06958 13.641485 186.094238 210.814453 188.081467 67.782936 188.107895 287.494781 190.084778 79.549744 192.103165 439.918671 197.082916 67.686523 200.104919 189.903351 200.115707 57.950001 204.102524 441.688354 207.102936 179.151581 210.092606 64.168961 222.114685 122.537651 224.107544 31.53685 224.128113 1152.295776 225.117157 79.890327 236.130524 525.529114 239.134766 133.94133 250.124817 86.332588 254.134277 288.653137 256.154846 776.219971 262.120758 83.663338 268.145081 441.590637 268.155457 2483.169678 294.146271 65.743896 296.129456 77.349808 308.128021 129.455597 316.132202 63.677937 320.166229 79.237251 336.156311 190.503326 337.191437 77.46389 348.162079 276.921021 354.166534 84.510292 365.186676 396.179474 366.175049 84.478287 368.186035 377.349274 380.187561 259.677979 397.200073 30.833065 397.212158 1148.748413 412.213226 83.792007 429.237701 3167.969971 430.236603 19.302963 END IONS BEGIN IONS TITLE=CCMSLIB00016266896 PEPMASS=416.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NNC45-0781 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2 INCHI=InChI=1S/C27H29NO3/c29-22-10-13-24-26(18-22)31-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2 INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266896 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266896 SCANS=2973 39.009869 47.71603 41.01384 123.662857 41.026051 498.259338 42.022625 188.414429 43.030052 389.118439 53.029903 120.663437 55.008266 43.165833 55.046223 2829.390137 55.080696 23.871 56.041676 9196.011719 56.05032 102.095657 58.058514 111.936157 65.0317 65.750206 68.044235 75.771927 68.905205 21.512486 69.064499 1201.880615 70.059998 9993.481445 70.068382 168.677719 71.062904 75.613091 71.07489 73.444809 71.340698 19.814426 72.065323 61.239197 72.075676 409.676086 77.034653 62.777576 83.069946 81.240334 84.077118 469.349274 91.051559 7264.19873 91.05925 154.472397 91.064186 55.389919 96.07859 863.698792 98.065758 45.839176 98.083893 32.400093 98.094543 32682.208984 98.106056 207.179703 98.113724 34.448425 98.975151 18.05057 99.033104 33.636944 99.090874 93.283997 103.051888 197.511398 115.052818 478.037994 119.048996 134.202332 121.063423 185.033569 123.043922 215.771683 141.070038 87.926643 147.043686 232.940231 155.086746 70.024109 178.078598 24.047071 192.138367 706.508728 197.059509 274.279846 197.097855 92.455551 210.069458 43.542839 223.074738 49.360901 225.090561 1593.202271 226.096481 145.883759 239.070938 26.657305 241.085831 340.688629 312.156799 288.421265 312.164185 109.705521 416.205536 198.798553 416.221893 12004.084961 416.242401 49.408447 416.270996 19.841557 417.242462 72.070488 417.797333 10.927094 418.1409 15.659785 418.223724 70.528625 418.966217 25.914045 END IONS BEGIN IONS TITLE=CCMSLIB00016266897 PEPMASS=406.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinpropazide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C=CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25) INCHIAUX=SGDDXBVRZYARLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266897 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266897 SCANS=2974 52.993217 73.45784 56.041656 208.690918 65.0326 125.852409 70.059845 225.865707 77.034737 303.845245 79.050301 832.294861 90.043518 243.495544 91.051888 992.845337 92.022713 197.461868 99.089653 2624.821777 102.044769 2311.16333 104.059784 603.631287 105.031784 202.300385 107.047531 1736.751587 109.065063 50.841309 110.072525 55.659328 115.052032 75.109436 116.060242 291.560669 117.032227 361.438416 117.041222 88.080452 118.040749 1218.166626 119.048149 2335.36377 121.065239 382.591522 125.070625 103.493416 129.033936 183.275665 130.041016 2370.958008 130.048859 165.259888 132.01947 360.758331 132.056702 1974.140503 132.06546 160.030045 133.027237 490.022888 135.04393 3225.64917 135.052094 79.880287 135.076111 130.462311 142.041275 142.876053 144.057434 263.769043 145.027359 172.597351 146.035385 498.434296 147.044037 6549.183105 147.053238 80.563461 148.984543 22.573921 149.060028 1621.077148 150.057861 32.357666 157.041489 126.846504 158.036819 338.419495 159.009155 72.402214 160.052277 1760.056763 161.024261 449.534271 162.0672 5571.57373 162.081589 75.238014 162.274536 37.689358 163.039261 6205.334961 163.050995 40.814056 165.091431 275.111725 167.071579 167.129776 174.031158 937.139343 175.038834 3114.022217 177.931915 20.217585 178.062592 4795.829102 181.085617 124.365906 186.159805 978.60437 187.041687 90.69606 188.047989 608.07251 190.062668 12770.273438 191.034332 2488.842285 191.174896 19.379976 192.074997 82.497948 192.814865 26.56251 193.086273 8356.24707 193.100571 93.296562 205.046738 17.1975 206.042191 78.092918 206.057312 5296.199219 221.080917 37677.261719 221.098373 156.938889 221.192062 15.682134 221.985062 34.912811 222.182999 30.568066 222.293869 16.09166 222.335403 40.370716 END IONS BEGIN IONS TITLE=CCMSLIB00016266898 PEPMASS=327.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="ethyl N-(4-amino-6-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-2-yl)carbamate [CCS=185.885]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1nc(N)c2N=C(c3ccccc3)CCNc2n1 INCHI=InChI=1S/C16H18N6O2/c1-2-24-16(23)22-15-20-13(17)12-14(21-15)18-9-8-11(19-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H4,17,18,20,21,22,23) INCHIAUX=ONSYYFUHCCRCLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266898 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266898 SCANS=2975 43.017113 154.996292 51.015171 96.725197 60.048859 203.086441 67.024094 253.376862 68.018623 123.105576 69.003334 75.420067 70.034874 282.868622 72.052452 79.086807 77.034569 824.294189 79.049805 313.730347 81.04129 104.406021 82.036736 699.102234 85.046921 103.722778 86.032082 240.59259 89.036713 127.11657 91.051544 2018.224365 94.03743 590.859558 96.053802 81.457771 97.048553 264.756439 98.056587 529.148132 98.069946 64.74765 103.05262 3661.698242 103.061646 28.713228 104.047905 577.619263 105.068459 1156.747192 106.039108 68.302528 107.032326 168.031418 108.053528 225.760803 109.048691 327.555969 110.069649 74.782104 111.02961 127.503448 111.065475 285.78302 112.060432 577.180786 113.047173 45.401936 115.053162 2583.255127 116.047928 146.62262 116.060852 30.77471 117.068314 612.375122 118.038933 134.386002 120.077271 86.041191 123.052879 159.435928 123.065109 63.664406 125.068832 1254.067749 125.079308 48.259697 128.04747 17.675695 130.064423 616.139893 132.079514 432.134613 133.05011 91.161263 134.045227 716.51123 135.065247 177.04744 136.061325 1845.72998 138.040283 109.116875 138.077759 138.965149 140.081436 75.710609 142.065414 353.025055 143.05954 75.813156 144.079849 585.50531 150.077133 188.26741 151.072281 877.445923 153.088104 510.030823 154.052048 63.165974 154.06485 81.185608 155.060669 302.238586 158.083618 45.89439 160.060623 488.361206 163.072556 806.618408 163.084595 67.126373 167.059128 203.611801 169.075302 635.385254 170.070724 134.130005 171.09111 304.359833 177.052597 220.306396 177.088959 175.368378 179.068497 108.243843 184.085861 145.593964 186.102661 114.7761 194.072861 224.971588 196.087204 767.534729 197.085159 60.027977 204.070206 33.182308 209.082031 71.560661 210.075943 316.576355 211.097458 256.032837 213.123337 111.629204 221.084 102.614601 223.086685 52.163029 226.096466 643.567749 226.10997 58.17189 227.09903 87.107216 227.104507 1618.069336 238.109085 3077.968262 240.112167 1203.027832 253.083344 227.448318 253.118484 139.973862 255.077072 47.568295 255.135101 21260.726562 255.152634 113.802704 256.129944 76.568977 264.089325 102.08992 266.091461 184.041412 281.114319 16231.578125 281.136597 35.704185 282.105621 159.787231 282.140869 42.127213 283.16095 28.231047 327.156464 2974.848633 327.176453 64.227364 END IONS BEGIN IONS TITLE=CCMSLIB00016266899 PEPMASS=279.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gualenic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1 INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18) INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266899 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266899 SCANS=2976 77.034439 90.313614 128.058594 41.356293 141.070114 69.679939 142.078232 120.145332 153.069 222.870255 155.082565 37.981743 155.086731 259.515625 167.086655 61.980927 168.092972 495.776947 183.117676 1650.324829 198.140167 1709.551025 201.047592 27.877171 279.088043 24.854774 END IONS BEGIN IONS TITLE=CCMSLIB00016266900 PEPMASS=487.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162764 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)c2ccco2)CC1 INCHI=InChI=1S/C27H29F3N2O3/c1-34-18-16-31-14-12-24(13-15-31)32(26(33)25-3-2-17-35-25)19-20-4-6-21(7-5-20)22-8-10-23(11-9-22)27(28,29)30/h2-11,17,24H,12-16,18-19H2,1H3 INCHIAUX=IRGLQAQREJGBJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266900 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266900 SCANS=2977 55.046265 137.043747 56.041691 428.920441 58.056786 65.388077 59.042564 423.634186 67.049545 97.850891 81.066101 140.40358 88.072899 1208.405396 95.011185 153.45845 108.081665 116.787277 114.090889 57.809147 140.108429 128.460449 142.123322 1304.313843 150.055771 137.339951 166.077927 145.607544 178.08429 84.846519 235.073334 2210.860596 455.193115 236.070374 487.220917 1115.811523 END IONS BEGIN IONS TITLE=CCMSLIB00016266901 PEPMASS=367.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Z 300 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C19H30N2O3S/c22-11-13-25-16-19(23)20-8-5-12-24-18-7-4-6-17(14-18)15-21-9-2-1-3-10-21/h4,6-7,14,22H,1-3,5,8-13,15-16H2,(H,20,23) INCHIAUX=ZRVDLLKTYZXNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266901 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266901 SCANS=2978 39.025928 410.703125 41.040695 798.385071 42.037033 430.286499 43.043941 406.240631 44.051746 1315.9375 44.981674 780.045959 45.035503 313.777252 46.997307 289.559296 55.019173 491.027954 55.055965 354.002045 56.014233 726.292358 56.050728 20770.369141 58.030609 357.062408 58.06628 15900.072266 59.050251 2537.59375 61.011845 10748.417969 62.006966 274.312592 63.006721 257.335632 65.039536 232.40686 67.054436 444.706421 68.050522 263.683319 70.065208 494.063049 71.036827 617.25592 72.044868 744.908081 73.01123 1831.849243 74.006386 3061.510986 74.989632 304.418549 75.027031 391.756683 76.021881 289.913788 77.038986 2138.728271 79.054321 2348.361084 84.044563 1232.604614 84.080902 20833.087891 84.086723 232.042419 84.091972 272.318207 85.010643 1120.267944 86.006477 280.552887 86.024475 632.045288 86.060104 816.404053 86.096237 967.710938 88.021461 1405.092529 88.039406 693.951172 89.005363 8050.293945 91.021255 8668.553711 91.054146 6129.710938 93.069855 2052.405273 95.048615 332.585022 98.096848 805.020813 99.067764 11976.083984 100.021408 3689.941895 101.005951 263.920532 102.000542 30931.041016 102.012383 362.317261 102.036934 2690.545654 102.998337 502.9422 103.008865 916.255676 103.020866 961.223083 103.053627 385.67865 103.995888 274.9664 104.016235 5785.345215 105.069595 4013.216064 106.06395 259.853271 107.048782 32947.753906 107.060722 502.693298 109.064789 3254.778564 112.021858 298.79068 112.111786 486.113342 114.054497 1518.387329 116.070396 3173.883301 117.995644 809.538452 118.032181 568.948059 119.015633 1081.406128 119.048912 731.205994 119.059608 286.604675 119.08506 5660.369141 120.081009 271.86438 121.064423 8009.609375 128.015991 441.715729 128.061783 241.153259 129.070114 681.509155 130.031967 102996.28125 130.045212 1678.015259 131.015549 888.698669 132.027344 1370.890381 132.035446 231.73053 132.047623 19934.033203 132.055969 650.514709 133.064499 9001.507812 133.072388 288.821014 134.042816 298.637817 135.080261 4953.303711 136.075226 575.132385 137.059616 422.885651 139.021393 289.671326 144.079758 291.082336 145.064499 1831.44519 145.100769 408.041199 146.026642 1935.370117 146.059052 307.067902 147.080185 12499.607422 148.042633 3275.163086 149.095444 2521.611328 151.021484 1764.332153 156.048737 770.838013 158.063217 1394.523804 159.080734 476.621826 160.078995 258.735901 161.095566 1101.198486 162.091217 1526.188232 163.01973 242.837845 163.111404 567.125977 164.106155 862.314331 165.036652 2419.702637 166.12291 2230.189941 171.080643 295.645416 173.095917 3176.528809 174.058197 9621.514648 176.054031 454.425781 176.073761 18023.757812 176.090103 231.571915 176.107178 436.842072 177.036743 352.383514 178.070038 272.551514 179.051636 675.711914 181.067352 235.815491 185.095581 243.888412 187.098236 1375.776733 190.122482 1715.90332 192.101547 540.713074 192.138367 5897.281738 194.062607 525.067322 205.069107 600.117737 207.046906 965.594604 207.085297 291.552307 212.073914 315.696259 219.084274 425.212189 222.094589 1742.038208 236.073227 2321.154297 238.089539 589.053345 246.094604 442.171112 249.195602 1272.90686 254.08374 2627.568115 264.105286 8631.452148 282.115814 11365.40918 284.111053 243.003082 321.163239 236.970367 349.196014 378.31073 367.205414 78922.03125 367.227997 2344.368896 369.200317 413.938812 END IONS BEGIN IONS TITLE=CCMSLIB00016266902 PEPMASS=287.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161425 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OC(=O)c1c[nH]c2ccccc12)C1CCCCN1C INCHI=InChI=1S/C17H22N2O2/c1-12(16-9-5-6-10-19(16)2)21-17(20)14-11-18-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,16,18H,5-6,9-10H2,1-2H3 INCHIAUX=NGXAYDNHWQSDSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266902 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266902 SCANS=2979 39.025555 103.884995 41.041157 305.302948 42.036358 505.52655 43.020782 261.645172 44.051655 1937.858643 53.039944 115.586258 55.040718 86.092567 55.055744 2512.446045 55.061951 196.572235 56.051102 1042.693604 58.066616 2492.373779 67.054886 2765.125488 68.049843 790.496521 69.07061 693.873779 70.065437 5283.682129 72.081749 566.345276 77.038422 128.207565 82.065254 1693.078491 83.08577 545.119202 84.080742 2531.408203 89.038055 1476.784302 91.053604 185.95372 93.071266 264.796631 94.063728 70.748947 95.073189 210.807846 95.085342 3547.33252 96.080605 3585.758789 97.080826 203.688644 98.07737 106.402527 98.096329 13465.131836 98.951889 34.769985 110.095421 491.124817 111.103516 3351.567627 116.049026 7934.054688 116.058998 10.942496 124.112167 1141.241211 126.127541 45983.894531 126.141808 141.726501 126.874908 12.0 127.141525 175.530151 144.005829 105.001404 144.043915 22942.705078 144.059433 208.211792 144.13797 6442.327637 144.152206 38.332401 144.854431 16.230015 287.174957 125.363884 288.180725 101.183731 END IONS BEGIN IONS TITLE=CCMSLIB00016266903 PEPMASS=333.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=566203-88-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16) INCHIAUX=FLSMVCMSUNISFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266903 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266903 SCANS=2981 52.019367 67.705948 56.037189 44.36697 67.02935 43.703114 68.038071 272.153015 79.029732 150.407318 80.037483 411.693573 82.040192 205.786316 84.031609 40.942398 94.040787 20.570417 95.04747 1425.867188 95.052994 49.669559 95.057877 38.587418 96.055717 3457.289795 97.03965 158.500488 97.053719 72.726044 101.950554 32.333878 106.039658 68.436462 108.030609 176.613129 108.983948 51.617352 124.050346 1115.05603 124.063751 25.828751 125.058105 2920.860352 134.975983 57.731274 144.959869 41.219231 237.03334 45.127445 333.979034 150.643738 333.986267 34.31678 END IONS BEGIN IONS TITLE=CCMSLIB00016266904 PEPMASS=453.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RPR 200765A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1 INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28) INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266904 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266904 SCANS=2982 39.026028 744.844666 41.040981 2013.553467 41.712143 12.605388 42.036167 1247.157715 43.056313 1348.490234 44.051964 120.764648 45.035759 635.68866 53.040794 305.242065 55.055614 1368.621582 56.050686 428.181915 58.066113 365.87207 69.034195 17602.716797 70.02935 30692.279297 70.065765 826.278381 70.178131 31.629448 70.485641 32.275646 70.505783 35.282021 71.049591 3139.557129 72.044609 323.235046 72.0821 206.936783 73.065376 4442.806152 81.034149 343.876526 82.066719 133.385696 83.052559 64.778275 84.081139 119.963814 86.060074 4548.591797 88.075943 7154.521973 99.043617 5062.618652 100.075508 4804.226562 113.058952 106.159004 114.054604 27733.699219 114.061058 108.465279 114.066788 185.184296 114.091187 108.029472 114.582924 47.33419 116.070145 533.639404 119.059547 1326.251099 124.075928 53.821636 128.105591 521.760376 156.101135 3251.43335 158.116531 519.306396 185.992569 19.310333 186.09877 171.639099 186.112503 161029.71875 186.12912 4542.274414 186.225067 45.887157 186.507416 271.303101 186.515747 466.749268 186.67366 59.351368 186.77066 35.034405 186.937668 85.141479 187.234283 36.674736 187.243973 21.306917 187.314346 22.023048 187.847824 10.822063 188.357285 16.946487 252.089951 294.810425 268.08725 4089.197266 337.146423 1122.067627 453.194092 4070.306396 454.648651 37.04187 END IONS BEGIN IONS TITLE=CCMSLIB00016266905 PEPMASS=326.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4-Morpholino-2,2-diphenylbutanoic acid [CCS=179.749]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H23NO3/c22-19(23)20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)11-12-21-13-15-24-16-14-21/h1-10H,11-16H2,(H,22,23) INCHIAUX=WQVAWGLILMMLQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266905 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266905 SCANS=2983 37.766907 11.0 43.019947 138.0 46.659805 11.0 60.08918 11.0 77.037773 101.0 89.851387 11.0 100.075378 794.0 100.093361 114.0 102.090927 94.0 103.054863 353.0 105.017242 28.0 105.069717 228.0 107.050117 90.0 115.054535 114.0 117.069916 775.068481 118.086433 11.0 132.019348 11.0 135.360687 11.0 161.058304 468.0 161.071411 29.0 165.242126 11.0 166.079041 84.0 167.092606 100.0 184.957306 11.0 189.83345 11.0 203.666367 20.0 246.404282 11.0 250.901779 11.0 267.43573 11.0 303.179108 11.0 307.823914 11.0 316.436646 11.0 326.168732 49.0 326.18576 64.0 368.591614 11.0 389.195099 12.0 428.681305 11.0 431.260651 11.0 489.991211 11.0 504.193878 11.0 510.405731 11.0 571.698181 11.0 581.094788 11.0 611.203491 11.0 684.836792 11.0 719.562073 11.0 818.308105 11.0 823.852905 11.0 850.666382 11.0 855.437317 11.0 958.088257 11.0 966.351624 11.0 1039.94751 11.0 1100.142212 11.0 1275.69043 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266906 PEPMASS=283.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=101183-99-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C(=O)c2ccc(-n3ccnc3)cc2)[nH]c(=O)[nH]1 INCHI=InChI=1S/C15H14N4O2/c1-2-12-13(18-15(21)17-12)14(20)10-3-5-11(6-4-10)19-8-7-16-9-19/h3-9H,2H2,1H3,(H2,17,18,21) INCHIAUX=FIYSLYBKJKWZMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266906 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266906 SCANS=2984 41.039062 204.976715 56.049809 388.182037 69.045631 512.526367 76.029915 155.744034 83.06028 1459.390747 89.037674 209.408615 90.046867 675.264832 94.028786 184.186844 102.045601 177.725555 104.049858 882.705139 111.055702 194.972641 115.054695 221.872665 116.049004 762.199768 117.057549 2310.974854 118.053177 292.830902 129.056396 696.285828 130.029312 172.600266 139.050262 1842.618652 139.058365 130.715942 141.071045 159.334686 143.060333 3012.92334 144.044922 366.649841 144.05928 103.247093 144.068298 16957.878906 144.082565 153.616699 154.065033 268.724823 155.05928 121.124565 158.083771 1028.904297 167.071991 89.71595 170.072067 229.294785 171.055237 1159.735718 172.081879 223.445572 173.070862 682.540649 173.083237 109.678986 173.10733 87.623543 183.077606 188.279251 184.085983 593.481934 194.068665 79.963036 196.087875 377.320282 197.09462 1455.306641 198.066498 6239.437012 199.062302 153.194992 200.080704 1185.639038 210.103027 884.232666 211.094788 153.198486 212.080353 478.435974 212.10556 574.389404 221.067413 92.963036 222.102783 514.117004 223.075562 367.001953 223.087326 132.371658 225.088394 320.237488 227.132843 101.665306 228.075836 1051.435547 228.111099 160.526337 238.098434 2291.791016 239.129242 147.5681 240.114624 1239.427856 251.070328 100.210129 253.073914 92.815193 255.1241 650.455688 265.082733 57.332653 265.108704 611.073303 266.09256 8661.045898 283.119141 17028.439453 283.140259 39.369617 285.555603 28.431898 END IONS BEGIN IONS TITLE=CCMSLIB00016266907 PEPMASS=344.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amelparib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc(CN2CCOCC2)cc2c1c1c(CCCN1)c(=O)[nH]2 INCHI=InChI=1S/C19H25N3O3/c1-2-25-16-11-13(12-22-6-8-24-9-7-22)10-15-17(16)18-14(19(23)21-15)4-3-5-20-18/h10-11,20H,2-9,12H2,1H3,(H,21,23) INCHIAUX=WBBZUHMHBSXBDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266907 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266907 SCANS=2985 70.065292 163.364487 100.075417 412.081146 148.073807 93.015617 170.061874 86.851463 173.106674 85.363251 184.063019 210.110184 201.101837 5879.518555 202.074112 243.709763 211.085297 96.888924 216.08757 60.019539 217.097488 370.752106 228.087799 170.659454 229.097549 2172.45459 229.133011 61.120117 230.105087 12240.125 230.227921 21.908203 231.082703 17.461805 245.128235 393.043335 257.127563 1345.570801 258.136017 3665.525146 316.165497 2850.433838 344.197113 29677.15625 344.217804 303.960938 345.733398 56.991428 346.19043 65.796059 END IONS BEGIN IONS TITLE=CCMSLIB00016266908 PEPMASS=268.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imidoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCN1CCN(c2cc(Cl)ccc2)C1=O INCHI=InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3 INCHIAUX=KACVTTZEMNWITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266908 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266908 SCANS=2986 42.034328 3457.480225 44.050335 394.239197 55.042107 570.086487 58.064972 471.155334 68.0494 1824.80835 70.065208 14585.899414 70.636734 28.903236 72.080734 2873.649902 112.001205 84.975807 117.057228 1269.028076 120.077408 106.317207 125.01313 42.145145 127.018448 243.180237 138.010422 276.212585 140.026993 605.026489 143.07251 462.266113 145.075775 165.575134 152.025772 873.39917 154.041992 614.621094 178.041077 840.68042 180.019012 84.951614 182.036194 690.355042 195.068237 2244.435547 222.962967 92.325378 223.063354 35372.238281 223.082581 117.441772 224.490753 25.048382 224.975769 38.34412 268.122009 836.417114 END IONS BEGIN IONS TITLE=CCMSLIB00016266909 PEPMASS=310.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brofaromine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Br)c2oc(C3CCNCC3)cc2c1 INCHI=InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3 INCHIAUX=WZXHSWVDAYOFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266909 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266909 SCANS=2987 42.034 291.122681 55.054398 1758.466797 56.049446 1260.098145 66.046593 120.55558 67.042633 127.259865 74.931137 158.891006 77.038071 228.380005 78.046852 317.95816 80.050255 389.441406 80.061295 42.443394 82.065201 2252.852783 82.073982 15.915195 84.081009 1120.236328 92.026558 46.624996 93.033043 283.284576 94.065094 479.598724 96.081207 1103.14209 108.056854 2044.706055 108.08078 92.34259 136.052536 225.947128 143.957031 75.898247 145.06517 82.488876 153.070114 40.305351 159.080093 72.348557 161.05899 130.815475 176.081268 75.69722 186.976517 324.307831 187.07663 163.659164 202.09877 248.094986 214.102249 101.405258 214.969635 4419.654785 214.981598 171.276367 216.967773 620.546204 295.01828 63.559132 310.044128 2253.694092 312.041931 469.434387 END IONS BEGIN IONS TITLE=CCMSLIB00016266910 PEPMASS=308.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ANITRAZAFEN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)nc(C)nn2)cc1 INCHI=InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3 INCHIAUX=HDNJXZZJFPCFHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266910 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266910 SCANS=2988 42.034489 1131.190552 42.039104 36.50478 51.024864 50.348431 65.038017 45.765869 77.038773 2080.630371 77.044685 88.566216 78.58139 18.7019 79.053955 471.141022 91.041534 2111.922852 91.052979 179.504623 92.026268 341.106689 95.050293 101.765686 102.032806 45.617554 104.049217 41.365932 105.045341 84.594185 106.065521 186.13092 107.048973 712.447449 119.036537 2993.400635 121.063339 259.372498 125.06044 98.929283 125.068428 31.801952 134.059982 16347.68457 134.07048 216.114807 135.006073 29.822683 135.055542 252.487869 135.098602 12.173098 152.061829 161.150116 153.076309 40.426437 157.052719 29.316166 159.054443 47.979179 165.070892 145.633499 173.076675 39.936359 180.057693 62.113956 181.064819 189.695465 195.08136 243.908905 209.061661 136.042694 209.085373 42.122314 221.071289 21.423998 223.075241 387.850342 224.100266 19.517023 234.102524 114.530151 236.094711 43.919392 238.098328 1380.104248 238.12027 12.283694 239.109039 51.891445 250.099167 69.320717 264.106934 34.88015 264.114624 183.321457 267.112366 32.986794 277.124084 44.485378 278.095581 99.077354 292.105286 49.031902 293.107025 37.983635 293.114624 712.742615 308.139313 6948.899902 308.167206 23.690245 309.134155 105.218063 309.208588 18.747416 309.22467 35.930775 310.147064 26.501011 END IONS BEGIN IONS TITLE=CCMSLIB00016266911 PEPMASS=551.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bufeniode [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1ccccc1)NC(C)C(O)c1cc(I)c(O)c(I)c1 INCHI=InChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3 INCHIAUX=RFIXURDMUINBMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266911 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266911 SCANS=2989 42.034348 45.376972 56.05061 152.118011 65.038452 11.092271 77.039154 58.338352 91.054306 8522.999023 91.064819 31.921057 91.88488 15.847965 105.068359 40.263405 107.049355 243.334564 131.048874 500.644989 131.058044 39.991028 133.051147 49.326931 133.100311 174.756302 147.067856 67.620331 148.077637 38.358673 148.113052 50.026901 150.128494 102.517181 232.939896 18.80283 232.945892 350.094269 246.961014 46.348534 257.954407 126.728432 259.971039 74.032204 274.980865 249.658203 275.963501 144.947906 386.873962 230.960205 401.884369 3546.579102 401.91452 51.781269 402.877106 87.711029 429.906342 15.582734 429.914307 319.054871 533.951477 25.058308 533.979614 1912.536133 533.986267 21.984491 533.996033 48.430683 551.976746 41.678165 551.989136 552.491455 551.993958 164.100677 552.026428 35.419968 553.00177 16.363123 END IONS BEGIN IONS TITLE=CCMSLIB00016266913 PEPMASS=280.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=doxepin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC=C1c2ccccc2COc2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3 INCHIAUX=ODQWQRRAPPTVAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266913 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266913 SCANS=2991 39.022934 70.553818 42.033882 491.547485 44.048943 68.688957 51.023304 129.62767 53.038383 66.19503 55.01775 174.1577 56.049908 202.776596 58.009808 37.444042 58.065311 2049.807373 65.038551 410.098328 70.065025 1013.093567 71.074738 78.908585 72.080963 174.932098 72.084633 78.780144 74.05777 46.752571 77.038719 4262.66748 79.054314 3832.269775 84.080597 3387.82251 84.9674 32.523178 91.05426 5114.32959 91.06768 74.406105 95.048531 309.25473 103.054092 263.945129 105.032593 57.144943 105.045166 205.269196 105.069374 447.874023 107.049026 13922.838867 108.06105 70.569359 115.054291 4531.42041 115.062996 80.194138 117.069717 3232.076416 119.049469 271.007965 127.054596 266.032867 128.062607 827.864014 129.069641 1731.532715 131.04953 820.307373 141.069687 2899.642578 144.056442 62.915993 152.06134 177.878357 155.061157 81.972572 157.064758 182.923721 165.070404 1559.355713 167.080673 125.080383 167.086746 1210.979614 172.113419 100.582985 177.071732 140.340988 178.077728 1128.785767 179.085724 1375.635864 181.099808 179.739288 190.077621 110.190598 191.084427 647.39325 193.06636 74.276741 194.073364 1679.046875 201.068069 71.336746 202.077881 1477.959595 205.103531 45.765846 207.079712 969.70874 207.118393 673.791321 215.084595 115.730499 217.101257 1212.833374 218.074844 49.259842 219.081177 263.395782 220.088882 1813.264404 233.093353 50.396259 234.099823 159.343781 235.110703 1715.095459 235.123886 51.899605 235.132477 31.565491 265.140594 42.539352 280.170502 1817.463379 280.18512 60.636723 281.17804 114.969353 END IONS BEGIN IONS TITLE=CCMSLIB00016266914 PEPMASS=394.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRT062607 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cc(-n2nccn2)ccc1 INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27) INCHIAUX=TXGKRVFSSHPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266914 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266914 SCANS=2992 56.049717 977.876343 70.028755 76.382927 70.065559 144.193451 79.054176 603.214661 81.069908 2700.685303 82.064293 115.0 96.08049 114.918228 98.096611 2458.160645 161.084656 74.234146 171.066254 196.122467 199.062622 308.089355 226.074295 309.499115 252.088257 148.130035 265.082672 191.435181 280.093567 2730.876221 292.112854 147.765854 297.121094 1354.979736 307.134003 62.0 333.145172 328.156738 360.106171 109.011169 360.15625 12222.314453 377.183075 3585.687988 394.20813 1093.799561 END IONS BEGIN IONS TITLE=CCMSLIB00016266915 PEPMASS=335.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzyl-Penicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22) INCHIAUX=JGSARLDLIJGVTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266915 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266915 SCANS=2993 43.017872 25.488461 44.979668 38.948242 53.038815 197.656265 58.996342 155.130661 69.044556 265.777527 81.043213 25.597727 87.027092 939.768311 91.054588 2246.565918 98.023865 621.731201 114.036957 3034.663818 160.043335 1963.92981 176.071686 1597.895508 189.069382 372.28598 END IONS BEGIN IONS TITLE=CCMSLIB00016266917 PEPMASS=341.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RS 0481 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C1CSCN1C(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H20N2O2S/c1-14(15-8-4-2-5-9-15)20-18(22)17-12-24-13-21(17)19(23)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,22) INCHIAUX=MEXWLVVJOPSWLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266917 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266917 SCANS=2995 51.022179 105.838562 77.038628 3648.748047 78.045105 38.162086 79.054558 389.400818 88.021317 129.756729 95.048889 229.87738 103.052254 120.69635 105.033516 13155.807617 105.044098 323.322937 105.069695 3546.37207 105.583908 13.709454 105.905647 26.760862 105.963799 12.989881 192.048004 88.235626 220.041885 172.885773 END IONS BEGIN IONS TITLE=CCMSLIB00016266918 PEPMASS=539.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=148291-65-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1 INCHI=InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35) INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266918 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266918 SCANS=2996 43.017872 107.0 55.018436 147.0 97.06366 105.0 97.068298 110.0 99.046562 83.0 112.048965 172.0 113.060379 124.0 123.046181 148.0 140.587158 51.0 165.086899 138.0 177.12619 63.0 179.10701 111.0 181.084045 71.0 194.127106 65.0 232.142593 80.0 294.176025 94.0 307.149261 84.0 348.182159 59.0 391.246094 85.0 477.274109 24.0 481.283264 135.0 539.358398 104.0 543.513611 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266919 PEPMASS=517.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=148291-65-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1 INCHI=InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35) INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266919 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266919 SCANS=2997 53.038235 94.483711 55.017872 50.067554 55.054249 180.702164 65.038597 106.764603 77.038696 907.924927 79.054535 676.110046 81.070137 3054.467041 91.054016 5152.449707 93.070427 156.626877 103.054466 158.743103 105.070442 280.525726 106.041634 98.05703 107.049171 851.160583 109.064606 235.530624 115.054085 343.889038 117.069847 1058.720581 119.085815 533.667175 120.056999 124.321693 120.992371 43.788677 121.038002 74.530609 121.055183 99.66124 121.064705 60112.078125 121.077644 277.098846 121.127876 30.892561 121.57077 23.946865 121.57917 29.882891 121.632126 19.975693 121.711555 18.09339 121.804665 20.575609 121.835716 18.24457 121.922913 22.26535 122.161263 25.333485 122.335678 11.580264 125.095497 68.51461 129.069824 279.982056 131.048691 56.774181 131.086502 42.290794 132.057892 549.577942 135.079895 454.157806 141.069199 213.091721 145.063675 74.520821 146.07254 172.324951 147.080154 8106.217285 159.080582 121.603188 160.087692 132.636139 161.095169 393.841125 174.10498 96.986961 187.110046 177.625961 189.127151 2821.200439 225.052063 69.638878 239.068741 97.203239 269.044006 2518.189209 269.06546 65.380257 283.062714 273.239258 311.05542 4824.006348 311.072357 138.23941 311.088623 111.238754 312.04776 51.400925 313.054688 53.350887 329.064728 2059.399658 329.079041 118.318504 499.158966 129.569443 499.177948 448.76825 517.185913 559.137085 END IONS BEGIN IONS TITLE=CCMSLIB00016266920 PEPMASS=382.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Terikalant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1 INCHI=InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3 INCHIAUX=UIZPEXQHMIZQPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266920 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266920 SCANS=2999 41.042561 83.725311 42.037666 333.466339 42.044552 14.277184 43.022278 84.996742 44.053291 1021.756775 44.058918 13.774796 55.020542 229.897202 55.056873 1707.486328 56.051888 624.344299 58.067577 119.413124 67.05645 321.782806 68.050926 191.362534 69.071358 157.365692 70.066696 2956.537109 71.063721 29.723402 72.08213 160.99501 77.039902 583.079407 79.055229 1239.814819 82.066277 274.253174 82.954208 32.891712 84.081314 951.496887 84.08728 42.282871 91.05497 3555.234619 95.050919 29.321955 96.081566 652.636963 97.017838 11.796831 97.660187 21.220558 98.096802 11095.313477 98.105461 98.947105 98.883064 34.360069 103.055084 741.521301 105.011879 15.174966 105.0327 38.619835 105.043045 71.181953 105.070374 15049.966797 105.083038 255.085709 107.049423 2056.281006 107.068855 90.866516 107.086388 161.014297 115.055153 527.364868 117.071121 127.436035 119.050423 1025.182617 121.064835 229.295624 124.050552 56.552471 128.062637 93.166359 129.07019 64.081535 131.050262 384.035126 133.045517 27.172169 133.064835 15837.125 133.076874 142.106064 133.1017 48.118935 133.177094 26.749157 133.544266 14.163935 133.921509 15.777053 134.103653 73.089882 135.080688 921.490845 135.097336 68.345169 145.064987 138.571793 146.07251 540.691589 151.07457 93.131836 160.086182 100.081642 160.090469 26.058151 161.096344 1041.029175 163.075974 157.669189 178.099182 60.455017 190.12178 53.712685 206.115356 25.260235 220.127487 64.826996 220.134354 117.714027 222.150436 313.054047 234.149811 644.301147 242.153931 135.317368 244.171005 152.237061 268.170471 17.97131 338.19986 12.721645 338.212463 122.723747 366.205719 1359.444458 368.204041 52.572609 368.220917 235.74884 380.218567 28.280371 382.037933 10.581789 382.147339 11.783854 382.237122 33868.484375 382.26059 205.665649 383.516876 36.568909 384.361633 13.615296 END IONS BEGIN IONS TITLE=CCMSLIB00016266921 PEPMASS=560.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Infigratinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31) INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266921 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266921 SCANS=3000 43.022278 13.419958 57.046974 116.256157 58.06797 65.339569 72.082359 525.39679 84.082848 304.308716 86.098083 29.724421 87.095665 15.524727 111.092705 61.472229 112.099991 109.741562 131.070541 51.453938 155.05983 83.196098 157.076279 39.515644 172.099747 27.088898 196.081787 25.025009 228.147659 68.557869 237.113388 26.774284 240.121277 86.023567 242.140915 114.993301 268.147736 37.610435 269.176178 395.06839 282.169067 97.206863 300.180389 14.520635 311.198151 711.242493 311.210754 25.541624 312.209808 30.299959 313.21347 10892.384766 313.235565 43.850334 314.200226 32.15633 314.229431 35.578293 315.207367 35.266232 339.191772 383.752411 339.197479 22.647785 END IONS BEGIN IONS TITLE=CCMSLIB00016266922 PEPMASS=329.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tiapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1c(OC)ccc(S(C)(=O)=O)c1 INCHI=InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18) INCHIAUX=JTVPZMFULRWINT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266922 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266922 SCANS=3001 43.021553 124.594635 44.053596 483.081665 44.981846 63.540318 45.037449 456.178802 50.017986 182.783661 65.040504 715.920227 65.044197 102.942337 67.055603 79.164337 72.081818 993.110107 74.097801 1200.744873 76.032318 517.26593 78.047234 1632.760376 78.058937 69.11853 78.985771 423.903412 79.01902 136.349396 81.036514 210.231247 82.006424 185.316956 86.096825 108.63134 87.10067 116.594963 91.05632 311.736847 94.042 163.238007 97.010376 100.557549 98.017937 88.246674 99.026222 168.92276 100.11277 2392.898193 104.029114 207.115448 104.050629 866.459961 105.033607 518.124756 105.05777 870.498474 106.041489 1064.410889 107.013268 365.482208 108.059685 55.079678 109.010788 419.155762 109.029015 218.363373 117.056618 111.065887 119.013763 92.727821 120.042587 74.227196 121.051781 104.593422 122.033768 203.073029 123.04425 236.175598 125.004784 117.983925 132.044281 441.746765 133.028137 375.736694 133.052185 6471.027832 133.059021 108.341446 134.022705 142.368591 134.036148 8236.160156 134.059708 154.983231 134.819977 23.761772 135.007767 60.338459 148.07402 146.46521 150.032425 157.841232 151.991211 100.202866 155.015106 109.266586 162.054657 1641.384766 177.078217 5700.508301 177.089508 251.079971 178.049988 617.663635 181.992416 202.576599 183.021042 258.376404 185.026764 572.496826 197.010986 46.904881 211.030838 46.570972 212.037781 6864.79248 213.021637 11924.157227 213.05127 56.294518 213.773331 32.5606 226.017456 113.214287 241.040192 1065.674927 256.06366 46345.710938 256.083527 182.509094 256.534607 22.428493 256.885681 35.708652 257.028931 18.512218 257.078827 71.803215 257.086121 59.527966 257.130707 12.36553 257.190125 16.434511 257.421906 15.430091 257.745575 28.478252 257.98056 22.173819 258.062622 246.162033 329.151886 437.025513 END IONS BEGIN IONS TITLE=CCMSLIB00016266923 PEPMASS=335.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pimobendan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2nc3c(cc(C4=NNC(=O)CC4C)cc3)[nH]2)cc1 INCHI=InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24) INCHIAUX=GLBJJMFZWDBELO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266923 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266923 SCANS=3002 103.057068 11.562889 117.055328 101.229553 133.066544 86.131828 207.07785 541.631531 224.094269 1545.832153 238.111526 152.057617 249.10202 1536.279297 263.117859 627.141602 275.118378 290.327362 279.150574 89.864677 291.12558 1655.096802 292.145264 500.553619 303.097137 37.932968 307.153473 395.14801 319.104858 123.244652 319.11795 10323.682617 320.141815 184.141769 335.111023 70.527863 335.150452 44050.890625 335.169647 197.323563 336.131622 102.259781 END IONS BEGIN IONS TITLE=CCMSLIB00016266924 PEPMASS=326.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dazidamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCSc1c2ccccc2nn1Cc1ccccc1 INCHI=InChI=1S/C19H23N3S/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)20-22(19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3 INCHIAUX=VPMZGRVNLHDREW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266924 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266924 SCANS=3003 20.955898 31.282946 24.45713 21.263838 42.037876 414.639954 44.053398 342.471252 46.068932 27.539267 46.998501 105.455391 57.060734 128.20842 58.002342 15.210338 58.067505 19442.664062 58.076622 178.052155 58.107857 11.406468 58.118534 39.272289 58.553406 26.121363 58.999313 11.052548 65.041161 267.100037 70.066566 115.479225 71.075607 434.173706 73.012154 23.58111 75.014786 31.216391 77.040062 25.22048 84.081711 3856.820068 86.071297 30.336325 86.083618 46.678902 86.097313 26035.878906 86.105125 342.844971 86.367271 16.177055 87.016663 10.751916 87.04155 18.613501 87.541939 23.306255 90.038048 304.321075 91.054962 5974.148926 91.065567 66.31945 91.645073 12.403193 103.045334 527.657532 118.068588 10560.151367 118.079887 122.891052 120.063171 114.294304 131.060883 64.573761 149.019363 46.094051 163.034409 71.237366 190.055832 52.196198 191.06369 181.817856 281.115082 34.995163 END IONS BEGIN IONS TITLE=CCMSLIB00016266925 PEPMASS=390.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ibiglustat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25) INCHIAUX=YFHRCLAKZBDRHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266925 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266925 SCANS=3004 22.225426 47.008789 39.027744 79.535851 41.042561 88.838837 42.038063 404.386627 44.053543 66.14447 44.982662 205.39299 53.041073 184.615677 54.036884 71.963837 55.056793 1298.46167 56.052074 666.56189 58.997536 1892.939209 65.040649 5420.375 65.047874 105.155472 66.050705 88.225281 66.06382 21.602711 67.055733 193.404266 68.051521 520.808594 68.059113 68.165375 69.071846 132.347412 70.997299 478.798279 77.040909 168.065308 79.055565 349.199341 80.050407 168.528625 81.056557 64.520081 81.07119 2367.321045 82.06601 7829.516602 84.003365 330.42572 84.081627 205.029617 91.056618 95.970535 93.07032 214.478134 95.073418 166.237137 97.010841 1015.181091 99.026733 3746.231445 99.033943 58.417336 100.07531 130.697586 101.019623 108.188202 108.080978 116.323303 110.051323 23.546799 110.096565 14814.638672 110.110352 163.462875 111.080742 84.186852 111.094131 91.571442 122.039986 778.318909 124.023209 173.360855 127.12323 53.975327 128.107178 13067.300781 128.118637 38.137333 128.125687 111.853203 129.815155 18.58119 130.039795 30.568119 139.002457 236.191925 149.074921 28.673229 159.06076 71.032425 162.071854 20.371853 170.914993 13.690447 171.039383 71.349625 171.112701 20160.330078 171.12706 48.047714 171.134064 35.301163 172.077789 19.0079 172.126251 44.46772 172.173935 29.69705 173.021271 15.179831 175.079895 109.546883 176.082382 93.308571 179.019638 48.079773 192.027786 304.710175 219.841721 40.756981 220.010895 97.389908 220.038727 87.7827 220.059082 43413.144531 220.076355 215.638779 220.221542 13.811816 220.497375 21.072115 220.718994 12.441225 220.803879 25.019083 220.813873 10.824552 220.896194 10.06429 220.939392 21.242973 221.024765 18.249763 221.044174 34.655163 221.340546 44.152172 221.914291 15.763357 222.055023 1074.68689 390.164246 5450.035645 END IONS BEGIN IONS TITLE=CCMSLIB00016266926 PEPMASS=397.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04620110 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2C(=O)N(c3ccc(C4CCC(CC(=O)O)CC4)cc3)CCOc2ncn1 INCHI=InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24) INCHIAUX=GEVVQZHMFVFGLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266926 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266926 SCANS=3005 71.025246 1451.196655 71.031944 97.014786 79.055382 647.235474 81.070908 3155.720459 91.054451 292.424194 95.085663 1238.132324 105.070953 98.557487 118.065536 330.952301 120.080696 2736.133545 122.034317 133.505722 138.029419 11067.49707 146.059708 160.2939 158.092834 255.160065 260.1651 9308.514648 291.11615 109.609978 397.186157 6552.958496 END IONS BEGIN IONS TITLE=CCMSLIB00016266927 PEPMASS=402.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ritobegron ethyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C INCHI=InChI=1S/C23H31NO5/c1-5-28-22(26)14-29-21-13-15(2)19(12-16(21)3)10-11-24-17(4)23(27)18-6-8-20(25)9-7-18/h6-9,12-13,17,23-25,27H,5,10-11,14H2,1-4H3 INCHIAUX=SLXOKVKOBXCWCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266927 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266927 SCANS=3006 39.023827 84.357368 43.018982 341.460114 45.034405 156.994659 49.029129 63.349655 53.039955 66.060959 55.018669 139.287674 55.054699 69.700401 57.035648 127.960396 59.01368 1132.914185 59.050159 315.195618 67.05574 55.590611 69.034431 281.73999 74.026833 25.629923 77.039513 136.350708 78.045525 20.931343 79.054977 207.855301 91.054985 3425.417236 91.066772 75.673706 93.070877 362.002716 93.077316 67.171616 103.055519 308.812927 105.070389 2924.885254 105.083 16.038792 107.049744 1211.838867 107.086388 96.801933 109.064857 243.199997 115.05497 342.405365 116.062317 1197.3479 118.079689 251.026978 119.085732 480.496002 121.065086 341.09021 121.101608 745.06311 123.081139 361.9888 127.054924 47.343258 128.062332 269.662659 129.070526 336.41449 131.086182 5761.408203 131.100204 98.184074 132.097565 33.188976 132.671295 15.950624 133.065445 941.396057 133.101868 2714.109863 134.074585 59.930164 135.080978 475.997955 143.0849 451.917603 145.065582 174.390457 146.074036 762.138916 148.091339 44.38488 149.096542 5704.648926 149.107315 120.38385 151.07579 232.680756 152.117981 101.383499 159.082245 64.112122 159.092331 497.564056 160.083832 74.997185 161.086792 57.972858 161.096649 8973.251953 161.110214 30.321989 162.087723 79.352524 163.112183 731.076233 176.106537 24.185968 177.125809 83.328491 189.09137 1969.606812 189.125427 38.350441 207.102097 4327.26416 235.132904 28351.451172 235.15126 108.743828 235.978226 25.729313 236.002441 13.050741 236.15979 45.817047 236.195419 13.223269 236.241699 20.30513 236.448181 24.83222 236.469772 22.384876 236.594376 15.16145 236.617126 11.040107 236.63092 11.878821 236.898376 13.361747 237.791199 11.722016 250.144226 224.135574 298.174011 39.831554 384.216522 1109.154419 402.229767 43.766018 END IONS BEGIN IONS TITLE=CCMSLIB00016266928 PEPMASS=350.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Voriconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3 INCHIAUX=BCEHBSKCWLPMDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266928 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266928 SCANS=3007 51.023491 39.483688 53.040176 184.651642 55.030937 17.916414 57.829308 21.041702 70.041 1789.390991 78.034821 75.949074 80.049957 1267.778198 80.949066 49.648464 81.014282 80.88073 82.04068 257.016174 83.029968 109.182205 83.035538 12.243884 85.033272 62.911701 98.029266 40.960293 98.041428 140.493378 99.035408 66.513252 100.05648 1396.498169 100.068634 22.743849 101.016762 114.868896 101.02282 97.99157 107.029915 229.250427 107.061104 42.085342 111.047653 59.130806 112.043114 175.168457 125.052116 1712.922607 125.061775 53.754032 126.054337 60.763519 126.973854 23.209442 127.000145 56.662334 127.035812 23711.523438 127.045486 121.134682 127.048973 148.50412 127.067139 7850.724609 127.077782 89.118385 127.1045 20.593214 127.560585 20.098715 127.719666 13.801337 127.925064 16.048775 128.303101 15.599412 128.756561 20.247206 136.970139 12.29218 139.067719 410.94873 140.0336 94.035469 141.015045 658.646179 143.030579 23.53158 154.045593 296.980255 154.988266 16.921482 155.030899 1050.386963 155.040848 23.359543 166.051682 57.927494 167.062775 71.006386 169.056824 83.915939 197.051117 199.068939 213.007202 11.236605 224.063385 4938.933594 224.073822 37.349148 224.083481 39.852436 225.232666 19.597582 225.997559 10.715125 233.084732 38.080631 248.059418 101.293419 263.078522 669.948547 281.089905 9096.462891 281.110291 79.574921 281.23291 11.004415 282.088257 42.974735 283.012726 14.753473 303.113739 25.304214 351.182831 12.650441 END IONS BEGIN IONS TITLE=CCMSLIB00016266929 PEPMASS=322.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tazofelone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O INCHI=InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21) INCHIAUX=ILMMRHUILQOQGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266929 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266929 SCANS=3008 26.993959 11.0 29.316046 86.0 31.942186 93.0 32.030121 11.0 37.008854 85.0 39.023857 94.0 41.039932 224.0 45.036602 21.0 50.08992 11.0 55.019745 104.0 57.070824 2542.749512 57.077335 59.0 58.995232 294.0 61.012272 101.0 67.71067 11.0 69.232491 102.0 75.707367 85.0 76.021996 212.0 77.041481 145.0 79.054726 89.0 86.990501 123.0 88.020386 105.0 91.054405 601.0 94.025223 53.0 95.764763 27.0 95.77552 25.0 95.876991 11.0 102.890343 11.0 104.01815 64.0 107.031853 109.0 107.049576 1649.0 108.463226 11.0 109.064354 77.0 111.96524 11.0 116.016556 252.0 119.049858 1347.373779 120.43914 21.0 135.159058 11.0 139.072525 77.0 145.108002 125.0 150.095627 50.0 151.086273 11.0 152.566711 68.0 152.960785 96.0 153.037613 2272.0 153.549896 29.0 158.637909 11.0 161.251785 11.0 164.01976 81.0 165.038269 155.0 179.961731 11.0 182.066025 258.0 193.032455 119.0 209.095062 108.0 210.058517 3190.61084 241.930328 11.0 251.970108 11.0 253.77832 11.0 286.080658 11.0 322.257111 109.0 352.278564 11.0 352.549835 11.0 358.888855 11.0 362.599762 11.0 368.847107 11.0 383.357056 11.0 394.108215 11.0 416.415527 11.0 418.572052 11.0 473.051331 11.0 488.839813 11.0 550.096497 11.0 575.837402 11.0 584.59906 11.0 610.722229 20.0 619.134827 11.0 647.736389 11.0 676.035645 11.0 716.529846 11.0 719.357849 11.0 757.92511 11.0 796.187073 11.0 810.789429 11.0 870.11792 11.0 872.751404 11.0 884.165527 11.0 1043.757812 11.0 1160.68457 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266930 PEPMASS=330.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odapipam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1 INCHI=InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3 INCHIAUX=SKMVRXPBCSTNKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266930 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266930 SCANS=3009 34.047184 27.220673 42.034931 106.9272 44.050751 3082.83667 44.431953 17.460026 77.039635 1711.588867 79.055077 1748.908691 91.055077 927.804016 103.054642 1081.653564 105.070877 4101.586426 107.049805 398.560638 115.054558 1836.322021 117.070328 291.679077 117.420578 11.164313 118.041153 164.368896 119.086357 395.717987 120.056564 113.240913 121.065781 423.003967 127.03228 54.737209 128.063293 604.742126 131.049988 329.030914 133.065384 13989.828125 133.074112 33.668285 133.080093 157.881973 133.087448 61.414459 139.031784 73.447731 141.010986 908.219238 143.009491 65.598198 143.04985 1206.873291 143.084534 139.676575 144.057709 3327.293701 146.096817 88.745071 146.401154 10.282589 147.080887 2163.18042 152.063507 134.880051 154.041489 28.368984 155.026794 371.375061 157.062363 70.970245 158.072632 171.315063 160.077377 205.666428 160.082962 155.54071 162.093628 148.039978 167.025772 165.364655 171.078461 617.922119 171.953918 18.608335 174.092484 103.568695 175.098587 343.161194 179.025848 5285.811523 180.348953 20.68383 183.060287 100.569847 196.052368 1639.089233 198.04686 124.623596 210.065552 169.49176 219.081665 69.512856 246.105438 74.086098 249.092911 197.744949 251.106552 87.158798 252.112564 155.326935 252.118744 42.814526 263.107056 452.923889 264.112335 925.321899 270.044891 118.075027 271.052643 233.02861 284.059448 243.650284 294.148468 273.155396 299.08313 1260.239258 301.096985 291.810364 330.114746 196.355164 330.126221 4716.693848 332.119934 244.800934 END IONS BEGIN IONS TITLE=CCMSLIB00016266931 PEPMASS=498.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WQ 2743 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)c(N)n4)c3c2Br)C1 INCHI=InChI=1S/C19H15BrF3N5O3/c1-25-7-4-27(5-7)15-10(21)2-8-14(13(15)20)28(6-9(16(8)29)19(30)31)18-12(23)3-11(22)17(24)26-18/h2-3,6-7,25H,4-5H2,1H3,(H2,24,26)(H,30,31) INCHIAUX=LQDVQPGHLHYNSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266931 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266931 SCANS=3010 44.052139 161.13884 58.066074 370.240021 148.053925 112.612061 162.066772 150.15419 216.070648 65.069359 259.968048 86.095551 303.044739 76.488136 353.984497 63.03236 369.961823 194.912247 381.974365 94.522339 383.964935 59.165558 394.975281 1118.153809 396.971619 796.898987 396.993652 736.928406 403.000793 144.986038 404.997345 127.673691 422.967041 427.175659 423.004181 310.38681 424.969147 199.399918 436.982758 251.645721 438.98645 422.226166 440.964661 79.557693 440.981018 221.290771 448.989441 48.15435 454.999207 63.044117 END IONS BEGIN IONS TITLE=CCMSLIB00016266932 PEPMASS=535.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rimegepant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1 INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37) INCHIAUX=KRNAOFGYEFKHPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266932 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266932 SCANS=3011 67.055244 39.959774 84.081627 74.954636 92.050041 179.184799 101.021126 31.532343 118.065529 194.225571 127.016373 59.292187 127.035896 14871.353516 127.044327 201.624664 127.048836 14.701517 127.053467 54.2822 132.081573 88.723763 136.051147 254.337265 139.036453 83.67485 142.046661 113.083443 142.064529 220.730179 146.085388 41.1796 174.065521 111.780235 219.122604 186.356354 219.128174 55.505981 236.086334 192.847076 245.098541 170.533569 245.103439 593.834778 256.093292 15613.847656 256.11795 31.054367 256.135101 41.182003 256.187561 11.177208 257.11557 50.558128 257.477875 17.922035 258.094971 27.650341 263.115631 221.195145 273.119904 3086.174561 273.132599 64.427452 274.115936 111.131966 300.087524 42.399635 317.109772 2757.694824 317.128937 34.159813 474.206635 43.33395 END IONS BEGIN IONS TITLE=CCMSLIB00016266933 PEPMASS=331.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atibeprone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(cc(OCc3nnc(C(C)C)s3)cc2)oc1=O INCHI=InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3 INCHIAUX=HQTNJPCZUQAYAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266933 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266933 SCANS=3012 41.03978 185.10968 43.055195 104.644951 53.039337 43.186886 55.054588 101.021423 58.996258 199.718307 69.071365 76.195122 70.066208 1078.234253 72.999542 57.162807 77.039291 412.500793 79.055573 325.054718 85.011925 67.759293 91.055115 115.21019 95.049126 80.008369 97.011658 160.056412 99.00161 88.13868 99.082886 11.769989 107.048851 76.366005 113.043198 156.672852 117.070412 111.489143 127.032112 690.942749 129.048859 124.043312 139.11528 29.348833 142.056244 3575.514648 142.22171 10.497714 162.068649 179.422958 175.076035 95.007294 190.060333 104.963982 200.063797 33.386856 203.070984 159.055984 228.066177 60.715942 1101.570435 31.367844 END IONS BEGIN IONS TITLE=CCMSLIB00016266934 PEPMASS=353.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atibeprone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(cc(OCc3nnc(C(C)C)s3)cc2)oc1=O INCHI=InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3 INCHIAUX=HQTNJPCZUQAYAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266934 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266934 SCANS=3013 41.269527 10.692335 69.03492 17.136639 79.022202 48.714188 144.775208 12.572477 195.9095 62.271214 374.199341 11.079276 434.77948 12.572477 1244.461426 14.866547 END IONS BEGIN IONS TITLE=CCMSLIB00016266935 PEPMASS=494.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OT-R antagonist 1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33) INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266935 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266935 SCANS=3014 121.036987 453.31543 142.040115 299.381897 187.061829 84.510513 223.08226 124.475166 299.114136 215.965546 462.17865 2144.505615 494.210022 619.787109 END IONS BEGIN IONS TITLE=CCMSLIB00016266936 PEPMASS=472.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OT-R antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33) INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266936 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266936 SCANS=3015 81.045853 133.077515 82.052841 61.747505 152.062698 2380.577148 165.070923 1102.822388 167.085449 3215.205322 195.08075 37444.285156 195.093765 580.986755 END IONS BEGIN IONS TITLE=CCMSLIB00016266937 PEPMASS=288.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ISOMAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc([S+](C)[O-])ccc1-c1nc2ccncc2[nH]1 INCHI=InChI=1S/C14H13N3O2S/c1-19-13-7-9(20(2)18)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17) INCHIAUX=JQUKCPUPFALELS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266937 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266937 SCANS=3016 66.033203 188.641037 78.033508 281.480713 79.038139 77.745735 93.043884 627.728088 102.035316 133.427765 128.04953 207.387375 129.044769 508.647919 132.054886 120.566559 155.060318 1936.088257 155.077698 57.230927 169.06041 137.235947 169.074921 294.820831 181.063629 1081.646118 182.071381 10587.943359 182.086441 198.965302 182.812439 16.67634 185.057541 114.422081 186.067795 214.115463 194.071915 158.948257 195.081589 452.894073 196.086777 961.748169 198.066467 530.554993 202.039856 227.150162 210.065887 5221.20459 210.088165 88.883926 214.041504 652.147278 224.080551 349.607056 225.089935 26159.746094 225.104919 128.304932 226.113403 54.912945 230.038437 4489.862305 231.355301 19.8612 256.057861 83.797485 258.034119 3432.468994 272.04953 276.46936 273.056702 70604.382812 273.076904 498.097687 274.28595 59.35268 274.340851 26.387379 274.372711 36.104099 274.473175 15.895901 275.401306 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016266938 PEPMASS=264.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HYDROXYPETHIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2cc(O)ccc2)CCN(C)CC1 INCHI=InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3 INCHIAUX=WTJBNMUWRKPFRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266938 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266938 SCANS=3017 41.038727 145.14856 42.033714 1344.044067 42.038418 110.305397 44.049694 2572.518799 53.038334 156.474228 55.017956 321.929291 55.054043 247.812897 56.049335 116.68821 58.0644 133.569473 65.038422 76.369942 68.04776 51.13076 69.033981 116.600533 69.070076 59.730289 70.064735 9681.053711 70.073318 180.445679 70.078171 48.18121 77.037788 362.982086 79.053474 505.22052 79.936783 34.903507 81.056915 99.409065 82.064888 426.921448 91.053757 5967.301758 91.06559 42.497639 91.692558 34.920029 93.067162 147.491852 94.064949 354.4487 96.080673 889.408569 98.096771 408.404938 99.043488 275.795441 103.053246 388.227264 103.063316 78.257904 105.033035 62.138699 105.070366 648.528809 107.048737 5086.244629 107.055817 54.877979 107.073433 97.628799 115.055344 134.791046 117.069939 545.269775 119.048836 4825.926758 119.085419 1631.203857 121.029053 266.026398 127.054382 122.140945 128.062271 229.270996 129.069702 701.476746 131.049637 595.800476 131.086716 97.06485 132.056412 1631.727539 132.065262 34.031292 133.064484 412.416656 145.063828 391.3638 147.080902 2739.03125 157.063812 78.434929 159.07782 128.67952 161.097321 119.079926 172.110687 71.656403 174.091019 97.300598 188.106064 350.561584 190.086258 76.200813 190.110016 59.008251 190.123154 13133.65625 190.138489 88.948418 190.915115 23.277067 192.128128 49.035999 192.13855 1911.039795 192.146851 31.35285 200.107635 361.291138 218.117325 1484.477417 218.126007 10.85799 234.078323 34.777977 236.127945 1588.570557 262.144562 75.626251 264.159546 3479.487549 264.177368 80.401657 END IONS BEGIN IONS TITLE=CCMSLIB00016266939 PEPMASS=354.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=methysergide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CO)NC(=O)C1C=C2c3c4c(cn(C)c4ccc3)CC2N(C)C1 INCHI=InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26) INCHIAUX=KPJZHOPZRAFDTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266939 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266939 SCANS=3018 42.033928 438.857635 44.049519 886.006104 55.018131 48.988991 55.053894 474.771484 70.06498 61.254189 72.079773 61.502472 90.091179 197.223343 98.058456 55.520874 102.091881 44.378014 126.08989 170.177963 141.070099 109.865906 144.102478 194.946182 145.083145 62.190781 152.062424 75.575089 153.069473 354.283051 158.095276 90.703979 165.065353 50.535221 167.071472 138.890793 179.073212 64.74276 180.060562 86.788338 181.067032 322.070007 181.089645 651.745911 191.075211 155.074677 194.096451 3926.361816 194.106552 59.302711 196.076172 58.844982 196.112152 509.591705 198.096329 19.760706 204.081635 239.654755 205.064636 155.866379 205.080826 111.754494 206.097031 740.95166 207.066986 519.910339 207.078873 52.216007 207.087433 158.961151 207.093628 46.158146 208.112396 609.992981 211.122467 1266.424316 221.083252 505.254913 221.107544 830.477661 222.059311 64.663757 222.091675 9069.167969 222.114273 855.256653 223.112747 67.525055 224.091782 42.170452 235.09465 131.111526 235.123428 205.059891 237.139145 6628.577148 237.547882 15.682552 238.099823 45.918354 238.111435 248.755432 239.117889 771.651794 250.109192 57.015373 265.134644 218.002457 265.166992 133.055878 265.17392 38.16782 281.151367 38.975815 283.141937 58.422291 293.165955 372.654266 311.176025 1946.667725 312.185791 254.817001 323.173676 358.715271 336.19989 73.09671 336.211761 63.084732 339.192444 196.247513 354.218719 1710.981201 355.23288 58.931931 END IONS BEGIN IONS TITLE=CCMSLIB00016266940 PEPMASS=371.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lornoxicam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O INCHI=InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19) INCHIAUX=WLHQHAUOOXYABV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266940 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266940 SCANS=3019 22.345907 19.276764 42.033825 305.647339 44.049419 101.758476 44.979122 31.596004 51.022758 202.704041 58.02816 340.606567 68.978958 122.349327 77.964485 28.672485 78.020668 61.208508 78.03334 9897.21582 78.041183 162.652588 94.051468 271.092651 95.025574 15.121634 95.048706 92.353249 95.060204 29231.330078 95.072403 116.177597 95.129715 40.575848 95.462982 21.231882 95.771111 23.815886 95.892365 35.120235 96.044472 773.453613 96.055626 136.047211 96.996788 130.127563 100.95063 231.818573 104.955223 951.288574 105.043793 316.569977 106.953201 216.009933 107.059273 151.33197 112.950966 196.126724 114.967842 112.445068 121.039307 23639.003906 121.050407 151.322342 123.055878 118.188934 136.086899 143.715057 136.926559 79.476738 144.950958 644.572815 148.05098 119.797279 148.927155 414.489166 149.05838 209.266556 150.943054 500.587677 152.014069 138.171524 162.066635 434.642883 164.082123 911.156738 164.919601 164.150101 176.923325 659.082886 177.953903 448.901672 177.960968 49.741837 184.970413 114.428909 185.975235 111.903252 186.983124 77.290009 187.989456 145.944046 187.993896 131.57814 188.046188 188.311737 192.917786 527.153687 194.914474 171.416336 200.040466 103.841362 203.934235 298.061523 212.987717 111.839188 233.943726 448.769531 249.936005 62.119141 291.020203 19.240765 335.967468 30.483425 END IONS BEGIN IONS TITLE=CCMSLIB00016266941 PEPMASS=473.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1002158-55-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cnc(Cl)nc1NCc1ccc(CNc2nc(NCCN3CCOCC3)ncc2)cc1 INCHI=InChI=1S/C22H26ClFN8O/c23-21-29-15-18(24)20(31-21)28-14-17-3-1-16(2-4-17)13-27-19-5-6-25-22(30-19)26-7-8-32-9-11-33-12-10-32/h1-6,15H,7-14H2,(H,28,29,31)(H2,25,26,27,30) INCHIAUX=GYIWMFHGPQGUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266941 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266941 SCANS=3020 42.033855 225.267563 58.067947 63.70528 68.04908 179.940109 70.064995 1704.741821 72.045105 22.117455 77.037872 499.637115 84.080109 636.677368 86.095703 204.263351 91.054214 472.533203 93.070145 1112.887695 94.039948 90.18605 95.049393 103.56398 95.059479 128.968109 100.073349 69.809837 103.054359 2685.398438 104.048615 32.215115 105.069885 233.891113 109.063927 59.758877 111.065117 89.329285 114.091148 9069.753906 114.097649 217.395615 114.103745 173.765472 118.065727 695.261963 119.072472 1506.830444 119.08577 164.206985 121.050911 74.123772 121.062454 276.353851 129.068848 159.183533 130.064178 103.849266 130.980896 862.431213 132.978256 230.565659 132.995667 91.756485 135.067764 161.641205 136.074265 1665.081787 136.082016 185.975677 137.055588 42.665375 137.081985 13774.058594 137.097076 183.398712 148.008057 112.835373 148.075134 269.601501 157.990875 1173.335327 172.007385 60.269512 176.003433 46.456203 209.034225 83.763924 214.076172 166.747589 224.149231 98.735718 227.130859 77.807083 239.12883 891.926025 250.054352 2652.318359 252.051651 527.11377 350.149902 1485.438354 351.164581 129.306885 386.077148 125.113808 386.12915 52371.550781 386.15274 528.596619 387.425934 16.984879 387.456268 25.579611 387.666504 10.338375 388.555878 42.950665 388.637634 10.597881 388.797791 20.191538 389.56308 31.999933 473.197449 6867.652832 END IONS BEGIN IONS TITLE=CCMSLIB00016266942 PEPMASS=491.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-3758309 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1 INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31) INCHIAUX=AYCPARAPKDAOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266942 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266942 SCANS=3021 77.038612 70.366295 94.064453 319.830566 105.06974 324.51416 119.060127 334.332581 120.081108 527.586365 124.021095 162.83432 133.088303 709.431763 136.087357 69.482994 146.09642 106.823311 148.112076 3842.015625 149.01001 109.682434 149.017563 574.276062 163.087509 138.566269 166.043854 226.436035 191.118713 832.890198 244.063171 231.15657 272.096619 126.129211 284.096619 3854.908691 301.112427 62.318829 301.123688 343.074799 327.103241 928.188293 END IONS BEGIN IONS TITLE=CCMSLIB00016266943 PEPMASS=299.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pamiparib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCCN1CC1=NNC(=O)c3c4c1c2[nH]c4cc(F)c3 INCHI=InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22) INCHIAUX=DENYZIUJOTUUNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266943 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266943 SCANS=3022 42.034161 255.641129 55.053902 54.498875 56.049374 890.814331 56.055168 35.229408 67.040474 23.060188 67.054611 119.989983 70.064438 231.912689 82.064758 42.543911 84.080368 4741.319336 84.088516 87.362198 84.094681 34.060406 133.044815 2932.323486 134.039474 223.329208 140.046463 97.780548 151.055588 70.725998 158.041504 62.728298 160.055405 1417.907593 163.037872 45.74762 172.060898 112.402275 174.070099 73.212173 185.063766 587.205017 188.051208 1335.007324 188.059784 62.479916 190.066223 68.092308 197.049606 63.52037 197.063812 96.415268 198.065598 83.974831 198.072189 630.92334 200.054459 60.914825 200.085358 245.275833 202.065186 100.34848 210.058884 161.181885 210.07103 228.471527 211.080551 373.427521 213.044937 96.072327 214.074051 21.527714 214.101974 668.577515 215.06398 137.686905 216.057007 1254.50415 217.063431 41.240452 223.066437 41.747387 225.080292 64.412247 225.09523 38.777016 226.040695 33.899342 226.053101 59.191772 226.066925 866.443848 226.087906 239.132187 226.102722 141.618393 227.057739 114.003754 227.098541 370.518127 227.113586 11.080926 228.081665 274.305756 230.071457 66.412811 236.087646 126.00351 237.081985 501.680328 238.065704 178.845825 239.061783 276.799622 239.075317 516.282837 239.089142 152.714767 239.097382 467.284576 240.059204 51.545059 240.069107 470.790436 240.081482 1240.315308 241.066437 97.817085 242.097351 798.503906 244.086121 113.980659 251.062515 55.006996 252.082458 130.767853 253.07785 967.171753 253.090683 258.94754 254.072083 197.554428 255.079315 219.039459 255.092331 995.314819 255.100723 63.342472 256.076599 39.806038 265.074829 431.673889 267.078186 487.913757 267.092682 370.786835 269.121124 44.329063 270.103271 1981.874512 282.104004 2424.718262 282.135712 63.504658 299.130432 9007.136719 299.154633 67.834251 END IONS BEGIN IONS TITLE=CCMSLIB00016266944 PEPMASS=369.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL113519 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cn1c(=O)cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc21 INCHI=InChI=1S/C22H28N2O3/c1-14(2)13-24-20-7-5-4-6-18(20)19(12-21(24)25)22(26)27-17-10-15-8-9-16(11-17)23(15)3/h4-7,12,14-17H,8-11,13H2,1-3H3 INCHIAUX=WSZXSZFRGVOFAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266944 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266944 SCANS=3023 39.024612 113.953033 41.038704 117.208908 42.034088 204.661026 44.049915 341.164917 51.023098 145.674393 55.055103 264.905365 56.049679 108.244583 57.057468 213.048981 57.06995 1409.383545 65.038567 466.551117 67.054138 5398.581055 67.05938 94.748558 67.064201 23.985933 67.658493 12.28687 68.049461 1313.906616 68.06781 74.595451 70.064957 778.954529 77.038452 6366.111328 81.05735 152.371552 82.065002 1333.625732 82.077309 53.412781 91.053925 8491.376953 91.564598 18.111265 93.030502 54.833603 93.069733 19221.771484 93.080566 132.501465 94.065292 405.952454 95.048744 414.302704 95.085365 1664.71228 96.074844 170.311157 96.080513 1606.418457 98.057297 69.286713 105.044579 85.900215 108.08017 85.289665 108.086578 61.008503 109.088181 441.95993 116.049614 983.64563 124.112053 24601.582031 124.124886 208.452652 128.051682 145.565903 130.066238 139.737167 140.107056 86.472458 144.043915 436.162994 144.052246 77.916016 144.079361 30.128178 146.059708 225.409424 172.040466 366.354736 173.080704 48.88641 182.094193 47.192944 190.049774 4290.262207 190.062073 85.934952 200.105179 139.534286 202.123245 267.433197 228.103058 226.849747 246.113205 6926.420898 246.133408 50.227623 269.165314 623.231567 325.227356 127.269989 369.217102 15010.011719 370.532684 14.314658 370.984131 10.21943 END IONS BEGIN IONS TITLE=CCMSLIB00016266945 PEPMASS=379.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=9-Methoxycamptothecin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(OC)ccc4 INCHI=InChI=1S/C21H18N2O5/c1-3-21(26)14-8-16-18-11(7-12-15(22-18)5-4-6-17(12)27-2)9-23(16)19(24)13(14)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3 INCHIAUX=XVMZDZFTCKLZTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266945 SCANS=3024 57.033417 695.026306 95.048706 42.884075 155.060135 358.434631 183.057312 190.929581 198.071548 106.729416 198.078278 490.842407 207.09404 100.782265 211.08757 125.192947 221.086411 66.913231 222.091904 70.734833 233.070435 15.784084 234.078888 20.658182 235.086761 465.722137 236.096176 134.335052 249.103012 150.7854 250.108185 1356.120361 250.119995 45.212341 264.083801 81.322037 264.089478 209.199203 276.125641 101.682594 278.104736 1154.389404 279.104675 43.338974 279.113098 1174.784302 279.149628 90.640442 291.117828 43.04987 292.119507 296.841431 305.08844 97.057983 305.125946 52.597816 306.103851 199.169205 307.145142 477.624939 319.110504 147.996078 320.116577 1485.117065 322.093658 312.105927 324.141937 70.080193 333.124756 699.125488 335.12323 175.782684 335.139343 14703.291992 335.161926 173.049118 335.17038 21.604584 349.082764 47.118088 350.088196 857.454529 351.133698 130.074829 361.116974 175.523849 364.108154 169.994049 379.128601 4793.326172 379.153412 103.902802 END IONS BEGIN IONS TITLE=CCMSLIB00016266946 PEPMASS=325.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ETONOGESTREL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC INCHI=InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3 INCHIAUX=GCKFUYQCUCGESZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266946 SCANS=3025 39.023205 140.248428 43.01754 122.735069 43.055092 166.126831 53.002098 326.138489 53.038593 289.300323 55.017685 543.721497 55.054482 1436.13916 57.034069 88.279305 65.038719 660.953369 67.053909 1148.629761 69.069916 500.286865 77.038284 2157.392822 79.053879 2954.583984 81.03257 449.463043 81.069572 3192.830078 83.049065 3047.188721 83.085388 126.762375 91.054047 4298.339355 93.069519 2015.598022 93.07444 129.127609 95.049713 467.65744 95.085457 859.268127 97.066093 194.34848 103.054832 710.755066 105.06987 3205.28418 105.155899 18.554897 107.048973 1854.10144 107.085831 1271.653564 109.065063 6420.015625 109.10183 114.394539 115.054344 1523.113281 117.069923 1853.795044 118.077263 85.029884 119.048447 125.084496 119.085609 2355.7229 121.064323 365.169891 121.100655 387.853271 123.07991 1006.049133 127.053894 58.201248 128.06192 1215.146851 129.070145 1983.828003 131.085587 1259.46521 132.055084 47.609013 133.064941 622.13501 133.101501 885.811829 135.074203 146.232559 135.080521 1089.91626 137.098389 186.893265 137.131256 120.83017 141.069443 1179.301514 143.085571 1336.305176 144.058746 133.227905 145.101288 1338.603271 147.081131 358.937988 147.116287 1498.050293 149.097214 459.357819 149.132355 73.35891 153.07048 770.533203 155.061111 169.914078 155.085617 1382.141357 157.06543 156.58107 157.101685 1259.522461 159.080627 197.917526 159.116455 719.000366 161.097763 145.567719 161.13353 513.54657 163.112564 84.986183 165.070755 364.967651 167.086227 526.149414 169.10202 789.559448 171.080658 73.497406 171.11821 862.983704 173.094131 91.028275 173.132568 208.485138 175.110245 303.921967 175.145187 49.725128 177.125687 136.737137 179.087585 163.087112 181.101791 289.523132 183.118332 683.089539 185.132996 364.664459 187.111572 195.262772 187.145187 111.761726 193.099945 102.759132 195.118118 561.693115 197.132401 1048.555542 199.110306 192.529526 199.148865 538.353088 202.131042 48.77663 208.124374 98.905327 209.097549 60.542786 209.132568 278.139526 209.138428 10.862935 211.15007 299.477173 213.127563 26.970694 215.144257 357.327576 221.133926 140.225601 223.118439 69.724594 223.147308 264.325531 225.127106 67.374092 225.165604 46.470409 229.1595 101.213264 237.126328 138.889542 237.162918 111.203018 239.178848 378.899139 245.135208 72.549072 250.129791 92.201187 254.139511 79.327065 257.18927 729.20874 279.17157 91.521736 307.206726 193.652649 325.216858 475.899017 325.228149 24.952103 END IONS BEGIN IONS TITLE=CCMSLIB00016266947 PEPMASS=456.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04457845 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1 INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266947 SCANS=3026 42.03492 333.29422 44.049305 171.203049 51.022987 96.983002 52.018074 576.77063 55.053841 282.297516 56.049622 231.018814 65.038513 128.301102 67.042213 128.783188 67.05365 185.117081 68.048965 297.571564 70.028252 157.401062 70.065125 818.08606 72.043777 118.121117 77.03846 483.081573 79.028549 576.659729 79.053467 379.120667 82.064766 3318.878174 82.070602 145.214249 83.072563 684.225708 89.038643 50.332306 91.053513 234.041702 96.055481 217.032272 96.080032 161.962646 97.03936 1418.90271 103.053482 158.753693 115.054184 3159.828125 122.034599 41224.988281 122.04879 265.167419 122.052742 76.538124 123.031654 459.741211 127.053749 2080.922363 127.065735 70.451485 128.03125 137.508774 128.061844 4003.385986 129.058258 141.053604 130.076706 299.016418 131.049393 141.381561 140.061981 856.94873 141.069733 6229.718262 141.086212 47.336617 142.064468 155.328537 142.06987 126.489914 142.07756 10791.138672 142.091934 105.070381 143.074173 111.258049 143.097229 64.331123 144.054306 160.329636 144.083862 142.975159 145.065002 555.532349 146.021393 182.238892 149.021179 197.670624 151.054306 103.059959 152.062469 540.636292 152.943481 52.043095 153.069458 2752.668945 154.063995 446.89563 154.086777 104.761536 155.049271 386.018127 155.059265 299.783661 155.072235 846.401733 155.085251 3836.890625 157.064789 367.538818 158.072388 704.091187 161.046768 135.711349 164.031555 510.808746 167.07283 69.117783 168.080704 290.874817 169.065475 389.692413 169.076157 310.757172 170.057693 88.170715 170.096878 2802.233154 171.081024 144.975296 173.094193 237.456268 183.068665 72.276703 183.091904 480.665924 198.089478 676.373291 198.093643 82.102715 200.070343 131.06723 234.073166 125.371597 249.116638 70.650917 252.062195 620.403992 266.07901 534.677551 275.087585 53.592216 276.063477 146.432953 278.07724 108.165878 280.05661 257.328949 280.094849 73.248749 286.084808 64.411148 290.079742 1590.569336 291.077148 53.001167 292.094971 502.662323 293.089844 1844.658691 298.104523 168.550873 303.087952 72.714317 304.095337 6110.763184 304.114166 67.934242 305.119476 97.105591 306.098328 49.959915 306.109467 2567.220947 306.123383 97.570976 313.116486 348.636261 315.131561 703.058594 316.095032 1294.739624 318.073608 75.326187 318.099121 156.245544 318.110321 4632.115234 319.073517 92.14505 319.10791 134.324509 331.106567 118.744972 332.090118 250.14827 333.121094 14481.90918 333.144806 69.647385 335.121979 77.793297 335.136658 13764.09668 335.156372 124.853539 336.152802 58.561337 336.169617 53.302963 337.136597 48.178204 340.122437 139.804794 340.12796 52.838512 341.108978 1373.337891 341.131287 64.183495 342.108185 53.997032 343.100159 137.992111 360.128998 553.772583 361.11615 9430.28418 361.138428 82.906937 396.14859 195.754654 438.156372 100.74987 456.162354 618.079224 458.317902 59.724651 END IONS BEGIN IONS TITLE=CCMSLIB00016266948 PEPMASS=355.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ICI 89406 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1 INCHI=InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25) INCHIAUX=HTLWRKRZKFAAAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266948 SCANS=3027 41.037834 77.142548 42.033863 1929.927368 43.054501 48.632786 44.049484 26439.791016 44.057011 345.958771 45.046608 163.336334 51.023846 109.920456 53.039017 72.245453 54.034027 334.332947 54.221058 10.047196 55.054298 1322.564819 56.049198 12197.048828 57.034019 238.172867 58.065193 491.040314 65.037926 732.758057 65.043587 86.519295 67.041275 587.598572 70.028633 2712.738281 70.06469 784.302002 72.044044 131.426376 72.080101 388.133453 73.073799 54.474827 74.059898 1263.544922 77.038368 8099.982422 77.048141 47.741768 79.054115 71.745865 80.04908 2579.640869 80.057098 61.874008 82.064461 6519.144043 84.080772 874.038696 86.05986 1218.795532 87.055428 419.701691 92.049263 11331.729492 92.6717 56.112045 93.068832 142.651794 94.064903 1460.608032 95.049957 324.915009 98.060844 131.378799 99.055191 17858.705078 99.067284 196.320663 99.09214 239.794754 99.441536 20.269238 100.039383 449.265472 100.075432 1990.132446 102.033966 165.087097 103.053955 1439.819702 104.048767 1696.333618 105.032516 207.089615 105.045372 144.747757 105.069687 322.913879 115.053795 194.708389 116.050568 34.756798 117.070297 132.907211 119.050423 85.726303 119.059639 848.398132 119.072578 26.896906 120.044312 13095.013672 120.057655 171.008514 120.0812 261.913055 120.874634 32.084927 121.028381 3144.029785 122.060272 170.093689 125.070679 9081.073242 126.054474 273.267944 130.039078 544.091003 130.06488 2276.527588 131.045975 239.235153 132.044052 3395.487793 134.060745 323.364471 140.048782 165.675659 142.066849 123.821526 143.081024 1308.633057 145.074234 48.170849 146.059479 466.831543 146.08429 83.394905 147.044205 119.432388 147.063797 79.040794 148.074127 221.518082 150.055267 294.53299 158.059875 2012.109009 159.043823 370.554779 160.075424 163.961884 162.744125 21.022196 162.99147 80.506866 163.086868 109566.953125 163.102402 2102.372803 163.457901 252.533554 163.465881 231.31395 163.723358 27.243208 163.886765 39.80022 163.904968 94.550682 163.93631 61.558289 164.010071 51.377892 164.037018 15.800347 164.070145 345.637634 164.081314 198.49704 164.321594 12.925756 164.638184 45.557339 164.826813 20.616804 165.25769 18.960419 171.091537 355.925201 172.07341 113.627541 174.090622 175.83783 175.086563 1421.01416 176.069763 350.582428 193.097061 7031.703125 193.115051 45.514935 201.101578 980.299744 219.112686 28527.333984 219.131256 54.15733 220.17514 11.637144 220.198761 52.420673 221.049286 13.718745 221.109314 75.782188 236.139221 5546.495117 244.108139 837.112976 244.132401 43.289387 245.093781 363.20047 262.118835 1038.711548 338.148132 96.09285 END IONS BEGIN IONS TITLE=CCMSLIB00016266949 PEPMASS=498.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Melphalan flufenamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31) INCHIAUX=YQZNKYXGZSVEHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266949 SCANS=3028 47.76263 54.583866 62.998943 330.258789 78.01252 20.879169 91.054024 389.300079 103.054688 77.870148 117.056587 425.173492 118.064743 3268.693604 118.073723 64.274429 118.078438 73.230858 119.086914 41.350151 120.078522 98.04435 121.041908 64.132118 121.046776 121.260002 123.06163 99.121422 125.037453 128.747086 129.069229 80.488533 130.064819 414.02301 132.067276 155.436218 132.08078 1774.420288 133.382767 14.011479 134.091599 43.051594 137.063293 239.611313 138.071289 5781.996094 139.058472 66.960953 139.068192 38.670135 143.072708 487.100708 146.039902 80.549751 146.096313 76.768623 147.091492 483.677582 148.054626 83.78363 153.070145 200.775131 158.096832 590.366272 160.098724 732.536804 160.112076 58.510601 164.050293 1192.024902 166.103516 1138.204712 168.056931 934.018127 168.079544 70.804359 170.096222 117.705139 179.049561 1048.46228 181.045212 90.184357 182.071854 479.685547 187.123062 64.66349 193.066635 42.837406 194.072556 417.045227 195.069016 64.84066 196.07666 530.29126 206.072708 201.638214 208.068436 71.442009 210.09137 898.346802 212.107834 810.940674 223.099289 1600.828979 224.09639 48.652584 230.049622 1351.388306 232.0457 324.552155 238.084152 26.798445 242.0504 476.758728 244.046021 53.587296 244.065781 1424.174072 246.063461 725.252136 256.052673 41.135788 259.07666 10615.22168 259.094086 88.37809 260.298981 14.457828 261.072968 3037.8396 261.091248 78.997253 270.044403 1725.672607 272.041595 429.472717 287.071564 185.140976 289.068298 86.649086 350.084473 28.833431 379.114166 88.925194 439.138153 180.357941 441.128235 61.639664 END IONS BEGIN IONS TITLE=CCMSLIB00016266950 PEPMASS=322.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160594 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscc2)c1 INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-7-20-15-9-13(3-4-14(15)17)18-16(19)12-6-8-21-10-12/h3-6,8-10H,7H2,1-2H3,(H,18,19) INCHIAUX=VTOXVPRIXAQQSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266950 SCANS=3029 69.070038 318.901154 110.989418 4614.486816 111.995483 66.872932 142.003922 250.251404 170.000275 241.604523 182.000534 191.10733 254.004684 771.808655 END IONS BEGIN IONS TITLE=CCMSLIB00016266951 PEPMASS=579.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DESERPIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4 INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3 INCHIAUX=CVBMAZKKCSYWQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266951 SCANS=3030 56.058582 56.513065 68.054741 58.775051 71.054688 94.859024 77.043091 92.155174 79.058693 119.499458 91.056915 155.448639 93.061905 71.621231 94.067085 166.047379 104.05056 65.50132 105.072067 75.521194 106.067245 186.048843 108.057999 28.518406 109.066193 231.23674 111.045662 139.617981 117.070938 81.419838 118.06675 155.530151 121.06617 44.494072 124.054115 106.521515 129.070496 84.843941 130.06543 432.19104 131.08342 66.927391 137.097275 46.113777 139.075699 332.799622 143.071823 151.737167 144.080994 3992.063965 146.096283 96.610184 150.058655 44.504368 152.047287 399.756805 154.066269 26.104856 155.074097 65.778053 156.079636 146.366974 158.097061 252.634109 160.074295 117.9701 167.06987 274.856598 170.097794 111.093925 171.089355 110.221016 180.0793 58.346157 182.097382 89.566063 184.100891 101.654663 185.080276 51.821465 185.108749 248.925552 190.088501 21.919142 192.101547 513.845093 193.08812 69.044823 195.065155 5483.209473 197.103943 122.981209 198.054474 33.144089 206.100433 46.757442 221.109894 31.873119 223.122375 14.197074 224.122528 61.329796 224.131775 71.559982 235.12294 61.875607 254.116806 33.299801 274.122467 95.03846 275.153778 42.783379 292.138275 50.988441 303.147736 71.165375 306.140472 11.927009 306.148254 124.121109 306.15744 18.990326 318.151489 11.397921 333.163605 14.332943 335.163116 201.883377 335.175842 1057.797241 335.186676 10.543309 336.188507 73.0252 338.172546 129.754608 349.193878 45.339146 350.174591 24.339287 351.173431 87.00209 365.187744 13.176674 366.190887 13.626514 367.201874 3806.229736 368.246429 35.271076 369.854675 24.271509 383.200897 52.552376 404.168976 32.724377 436.202515 84.822235 449.197754 25.241259 547.243591 280.111786 547.250305 17.063694 562.247559 19.897354 579.26825 26.469379 579.272339 1581.424683 579.291321 14.697036 579.320312 12.877846 581.263611 67.218773 END IONS BEGIN IONS TITLE=CCMSLIB00016266952 PEPMASS=301.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 INCHIAUX=MWGWTOPCKLQYEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266952 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266952 SCANS=3031 74.010521 626.733215 89.041687 4630.675293 89.052139 102.315598 91.055656 356.67688 111.00058 154.70668 115.057709 84.61425 124.008377 1874.314331 128.050339 94.776833 130.065872 79.641869 148.024124 169.422943 154.971359 339.781067 164.026123 135.896896 165.069748 5524.538086 176.016937 84.493095 190.061127 99.972382 191.072327 526.272888 192.080765 4733.086426 201.031128 354.282654 226.044098 219.52919 227.049759 12944.350586 227.069519 75.702446 240.045563 247.85141 240.058258 310.897034 241.065033 477.689514 243.067017 254.010315 255.069153 881.883728 268.076752 24402.193359 268.097778 166.01384 268.110779 24.195543 285.021515 278.504272 286.032684 1423.302246 301.05658 11537.545898 301.067444 194.080841 END IONS BEGIN IONS TITLE=CCMSLIB00016266953 PEPMASS=254.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nanterinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(-c2cc(C)c3[nH]c(=O)ccc3c2)c(C)n1 INCHI=InChI=1S/C15H15N3O/c1-9-6-13(18-8-10(2)16-11(18)3)7-12-4-5-14(19)17-15(9)12/h4-8H,1-3H3,(H,17,19) INCHIAUX=NMNXBEXPAHSXOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266953 SCANS=3032 42.047249 794.074585 51.032639 62.168545 55.050507 114.986061 57.061325 50.467625 65.044724 94.705704 65.05648 37.402878 68.05513 237.88681 70.07132 524.750793 77.043381 931.370728 80.053871 80.64563 91.058281 70.616814 95.063934 205.762543 97.082611 62.339497 102.049545 97.025589 103.056114 1613.333496 103.066963 72.722801 113.039322 143.987686 115.05587 307.99707 116.049225 51.35136 117.059013 187.258423 126.048485 85.227257 127.055756 202.802887 128.051331 248.214737 128.069153 92.508904 129.067978 211.626007 130.065659 2517.004883 132.045319 83.672829 132.082626 58.451664 139.054138 177.794098 140.049606 901.653564 140.059311 129.131531 141.070709 363.469574 142.06456 215.359299 143.073318 352.308502 143.086563 67.501549 146.060532 197.460739 151.053986 178.606155 153.057373 512.382202 155.074112 97.795769 156.081055 215.111969 157.050522 45.241184 158.059967 876.490662 159.064362 35.956299 166.065735 294.357758 167.073196 798.021057 168.101089 48.963043 169.055344 121.70089 169.075439 1521.646118 169.095108 60.053513 170.084442 1673.396362 170.094376 100.72744 170.099442 74.301239 171.068863 123.886475 172.074707 368.693512 178.063065 247.54538 179.059708 503.87558 180.068619 613.97406 183.056168 42.565254 184.064545 134.571564 184.076019 653.89801 184.101013 37.673553 185.069107 215.404404 185.103867 117.206924 185.109436 159.140274 186.091583 557.972168 193.076767 97.926521 194.085236 138.847473 195.090866 3148.388916 196.075226 209.978531 196.084915 53.4744 197.070602 3292.367432 197.084732 91.136009 198.078934 8023.908203 198.089355 200.023392 211.081345 58.697544 211.086945 343.648529 213.102036 3873.547607 237.100906 96.438614 239.104004 400.34314 254.109268 78.246956 254.128586 23038.210938 254.146088 60.234901 254.181473 14.6759 254.343369 10.92501 255.144226 32.110306 255.198227 24.787933 255.224197 13.120219 255.473755 10.575469 255.606018 15.48969 END IONS BEGIN IONS TITLE=CCMSLIB00016266954 PEPMASS=290.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MRZ-99030 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H19N3O3/c1-15(2,14(20)21)18-13(19)11(16)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,8,11,17H,7,16H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=SHAXSXUDZJSSCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266954 SCANS=3033 58.073269 3592.282227 118.064667 251.616165 130.066376 105.305519 188.069855 264.622589 END IONS BEGIN IONS TITLE=CCMSLIB00016266955 PEPMASS=258.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=INDOLIDAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C(=O)Nc2c1cc(C1=NNC(=O)CC1)cc2 INCHI=InChI=1S/C14H15N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,17,18) INCHIAUX=LZCQFJKUAIWHRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266955 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266955 SCANS=3034 41.052723 37.261929 44.025963 106.734818 55.026661 93.063438 69.039322 55.944202 69.051338 39.952503 78.048164 37.299057 79.058022 37.19138 89.039719 30.18104 90.048912 127.002037 97.041718 76.024933 105.071465 50.216686 106.066872 114.130875 115.056015 38.050678 116.049423 47.414192 116.053688 65.700035 116.062218 75.79808 117.05838 618.927185 127.052933 16.088392 128.05069 52.087364 129.07135 47.836063 130.065842 94.240654 131.073273 171.841019 134.096573 52.662777 141.069168 25.004179 142.065552 128.094421 143.058578 79.060013 144.081268 69.768379 145.048447 24.490797 145.052414 353.381287 146.098557 51.479576 148.099365 11.547048 154.065247 85.603775 158.097366 201.401886 159.091629 49.981979 160.076492 86.261986 160.111359 17.928951 162.078369 53.924915 162.100479 39.868481 169.076462 94.494812 171.055405 129.224457 171.090271 23.644152 172.07341 108.345276 172.089066 42.390987 173.115189 33.648514 174.084885 13.615649 174.091232 99.418076 177.099701 65.775116 185.107605 122.611763 186.067459 35.305058 186.091156 131.836197 186.102127 28.591803 187.088165 179.539642 188.10527 93.959198 201.102524 34.454464 202.094986 25.131145 202.132126 34.558025 213.102493 600.156921 213.111771 15.484233 214.086121 38.844879 214.095856 181.449463 226.070358 37.497673 230.129028 871.937012 240.113876 66.949104 241.09729 36.212303 242.090164 89.23468 243.100494 1239.929688 243.110519 61.630123 244.091492 30.38805 258.123932 1748.238403 258.141083 56.042477 END IONS BEGIN IONS TITLE=CCMSLIB00016266956 PEPMASS=349.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162916 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccccc1)Nc1cc2c(cc1)cnn2CCN1CCCC1 INCHI=InChI=1S/C21H24N4O/c26-21(14-17-6-2-1-3-7-17)23-19-9-8-18-16-22-25(20(18)15-19)13-12-24-10-4-5-11-24/h1-3,6-9,15-16H,4-5,10-14H2,(H,23,26) INCHIAUX=OUVSQYIIEZZEHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266956 SCANS=3035 36.992615 18.860998 39.009598 337.227203 40.013981 126.441963 41.013882 257.979828 41.026573 564.254883 42.021862 385.029968 43.043194 110.196365 44.038383 1993.958374 51.014095 52.185772 53.029835 339.73468 54.025555 447.66272 55.046402 6469.9375 55.972282 69.098503 56.041809 21691.859375 56.780548 12.655694 56.852016 21.829866 65.033028 266.762451 68.043739 254.994247 69.064964 4022.168945 70.060143 2470.38501 72.075562 46.688934 77.035583 76.67823 79.049469 211.401657 80.045425 280.37558 81.055161 38.938168 81.065941 293.277557 84.077911 2022.509399 91.051552 6869.735352 91.062225 118.232971 92.047226 804.075867 96.078621 5526.529785 97.886475 18.894966 97.924797 57.866375 97.989754 35.034374 98.025887 56.083519 98.073647 62.788208 98.082558 186.109863 98.094604 91238.3125 98.106117 1549.934448 98.114799 12.441883 98.261002 22.796432 98.382729 138.93129 98.38842 67.964256 98.501968 12.628968 98.548378 50.764278 98.621231 25.893293 98.681694 28.298037 98.700363 15.485589 98.73394 33.528248 98.754044 23.238718 98.770836 13.677979 98.795433 31.431751 98.808319 44.35265 98.884064 22.119865 98.931656 24.275053 99.018188 14.49929 99.037155 13.613451 99.064308 10.588544 99.090401 193.787048 99.234138 11.877392 104.047348 39.722816 105.067535 116.117706 105.982582 39.487072 106.063591 913.096741 107.058479 637.613464 115.051575 183.255859 116.048874 1027.051147 117.041992 150.532471 130.062546 52.472534 131.059784 367.240417 132.055939 154.669983 132.067795 1152.328857 132.080734 502.178864 133.075577 3355.189697 134.059784 271.040588 134.070984 568.173218 143.060974 668.969849 143.073425 71.718048 144.056915 99.084084 145.074387 79.981667 148.088684 61.041283 159.080109 334.841949 160.086578 6528.697266 160.101349 86.594055 160.953964 26.613077 161.071106 504.069092 186.066452 83.896477 251.117035 58.882267 252.110657 61.876381 252.119797 25.507017 278.114868 26.408051 278.129181 5189.558594 278.154724 12.811361 279.122711 62.618454 347.188202 634.174072 349.191101 127.521507 349.202759 9140.191406 350.23111 27.98374 351.203461 85.34021 351.504639 15.485403 END IONS BEGIN IONS TITLE=CCMSLIB00016266957 PEPMASS=445.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-5046 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F INCHI=InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29) INCHIAUX=UJINBEQCDMOAHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266957 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266957 SCANS=3036 53.030369 101.23719 57.007046 41.110126 65.033348 43.41935 68.044273 76.38723 69.039581 84.196999 77.015999 56.019466 77.034973 297.17218 80.045486 669.868347 83.026428 191.217499 91.049706 52.102238 92.047104 99.613472 94.062714 696.428589 95.058449 328.308289 96.033302 47.770695 97.043327 380.042908 98.037163 67.807709 103.033463 735.613281 103.039894 85.654839 104.047394 298.838318 112.055214 256.719757 115.034088 413.329071 115.051956 31.684345 117.050224 28.979061 117.05471 281.881744 118.066452 46.075752 119.060097 159.698181 120.067337 703.030518 121.069237 39.047913 122.03862 137.245224 124.055191 1324.335693 127.030685 37.92189 127.035576 123.142456 128.028702 43.6502 132.06778 36.939552 133.075348 80.083534 134.08403 63.825001 138.061142 117.751221 142.0457 327.945343 142.065598 48.723503 143.062836 63.679001 144.067642 968.080322 145.066864 49.844189 148.044281 40.313347 149.049911 120.687965 157.076111 34.189491 158.083588 33.766346 162.05307 201.877975 163.060211 911.174683 163.069931 30.250027 164.072769 250.688553 167.058029 51.565277 167.062057 556.810181 169.05249 36.972935 169.057678 33.308357 171.055573 230.92334 171.069458 42.289284 172.063828 34.325809 175.066864 197.871674 183.065048 89.56356 183.07225 364.566284 184.080872 1784.594116 187.067413 39.594383 190.045303 57.051483 191.06041 36.668404 199.065796 116.916168 204.08725 1864.819946 205.089493 96.831299 217.05719 94.539093 218.072327 49.694843 223.048538 63.213207 225.053635 39.871857 225.062836 285.107422 237.063843 372.522156 238.075104 41.954216 239.079544 559.139282 241.058456 1996.012207 244.054855 32.878674 249.062912 835.447021 249.084549 45.049938 263.059753 528.503723 263.063599 37.946987 265.056366 87.33152 266.064026 29.908812 266.088989 35.399155 271.104279 160.818451 276.073517 32.592003 281.069366 495.244904 283.065613 556.442627 284.076233 55.526207 290.102386 82.121658 291.110535 143.726303 297.095062 59.806095 299.082764 52.697853 300.092804 49.312725 301.071808 51.907066 301.078033 546.63501 303.100922 50.2859 304.09082 87.083336 307.100739 31.071878 310.111267 29.080776 317.100555 51.022949 318.126434 225.635681 319.085907 50.230019 320.100037 90.204857 323.103668 50.202843 323.108704 365.101746 337.127167 241.778442 339.089142 55.404781 339.094055 33.815426 340.103638 197.097183 343.116394 371.116699 347.110962 280.48764 357.132385 934.743713 358.1297 57.760677 359.097198 172.287811 360.108521 711.484375 367.116882 1553.087769 367.140564 39.354614 368.11261 128.976608 377.111206 73.273689 380.119049 256.991852 381.129974 85.395309 385.126984 198.663895 387.122833 7676.07666 388.10611 46.254246 399.115479 45.78196 400.122375 75.520386 400.126373 78.320061 400.134491 37.932251 405.113556 533.242065 405.117554 157.097687 405.13324 155.031387 407.129242 10693.114258 407.160278 36.723667 407.178528 37.807663 425.121338 665.333618 425.139801 565.869873 426.10791 38.669785 426.121429 142.770889 427.135651 18016.376953 427.162811 91.470909 428.631256 31.365873 429.144287 130.039505 445.101013 30.791674 445.146301 13240.853516 445.172424 148.940979 447.158142 68.446236 END IONS BEGIN IONS TITLE=CCMSLIB00016266958 PEPMASS=448.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amuvatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=S=C(NCc1cc2c(cc1)OCO2)N1CCN(c2c3oc4ccccc4c3ncn2)CC1 INCHI=InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32) INCHIAUX=FOFDIMHVKGYHRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266958 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266958 SCANS=3037 56.042198 264.045624 68.044273 143.73912 70.060104 862.857788 71.055992 526.660034 77.034828 577.636169 79.050507 579.56189 85.073372 335.68103 86.001717 70.610626 105.034409 140.364532 107.047165 65.050377 114.035912 65.967049 135.016388 74.036804 135.033173 73.014107 135.043533 30100.556641 135.057968 111.236252 136.05426 133.893829 136.060532 22.56702 136.240204 25.411102 136.294022 11.846535 146.060135 39.45528 158.059311 61.815723 161.057816 56.628441 169.038162 77.007233 170.047104 186.193634 171.055618 817.570618 173.071442 39.027382 184.064148 204.440857 185.057312 103.293671 185.070221 461.120453 186.066376 1380.035156 186.077133 52.460026 186.093857 23.258797 187.073868 72.952766 198.06488 42.887516 199.071884 67.13456 210.062103 38.629986 212.081757 3697.413818 212.11702 61.910862 213.078476 93.326469 213.094101 121.570938 238.097229 428.485321 239.092758 37.285862 253.108215 73.640678 254.112259 54.056732 254.732574 17.831417 255.124008 23963.707031 255.144379 49.858719 255.261917 41.601524 256.112793 57.884933 256.114075 12.934678 256.137878 54.181454 256.146271 103.068153 263.087128 46.69125 280.119934 169.058105 297.080841 1785.156372 297.105713 92.021088 446.132538 39.147213 448.124176 69.304459 448.146454 974.613586 448.16803 50.838257 END IONS BEGIN IONS TITLE=CCMSLIB00016266959 PEPMASS=273.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=139339-45-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C1CN=C(c2ccc[nH]2)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19) INCHIAUX=LEAKQIXYSHIHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266959 SCANS=3038 42.025455 199.83638 44.041801 2523.78125 51.016617 233.660889 53.032333 1421.301514 54.0285 44.251915 55.035786 115.027122 57.039577 824.537964 65.033356 163.381516 67.0382 101.874229 68.045525 2032.223022 68.053375 100.790688 75.020126 186.373108 77.035408 379.858856 78.030197 812.976562 80.046524 17938.941406 80.055702 235.309616 81.042236 174.14949 89.035889 82.3881 92.033989 230.634003 92.048828 93.010513 93.042755 602.88501 94.062538 267.637177 95.0578 113.225189 98.998924 52.184708 100.016144 78.297539 102.033073 233.383987 104.034248 46.109722 104.048187 284.829193 105.043312 2564.326172 105.054893 274.190643 106.061989 60.48653 107.058632 1706.131836 109.075378 183.583344 110.998627 855.600891 113.013733 91.293976 115.039192 61.746861 117.044052 120.941948 117.056412 902.478516 118.052048 766.727112 121.074425 226.716537 122.999863 175.414978 123.995247 178.448303 125.015221 245.171204 127.05159 116.740021 129.044418 426.599457 129.057159 93.985466 130.039337 267.165283 131.060211 987.806885 131.066803 113.487396 135.994827 109.449562 136.085709 268.197601 137.001648 250.498459 138.009888 2492.770752 139.00563 344.399414 140.025925 2586.943604 141.056946 87.642464 142.051315 1998.278198 143.059494 6364.746582 143.072617 75.633064 145.075882 213.914108 146.070984 1740.628906 146.084518 626.017883 147.066696 85.000824 147.088684 56.527843 150.009933 472.927948 152.011093 107.436035 152.048279 232.120819 153.042709 93.458847 153.057816 684.177307 154.042175 128.623535 154.051865 365.67923 155.060287 1124.96582 155.074524 258.235077 156.055481 2814.911865 162.009781 170.322266 163.005707 881.571899 163.020065 60.38192 163.999924 295.17688 164.024689 170.692719 165.021271 7613.425781 166.031296 168.8741 167.018341 726.217712 167.037048 460.461639 167.056122 130.511978 167.064377 76.403458 168.067932 1802.127197 170.060562 74.927658 170.070755 1850.197266 170.083496 56.56974 171.078964 11021.632812 171.089737 74.688614 177.022614 821.528748 179.019852 53.3479 179.036865 260.139526 179.061798 210.340866 180.017487 49.475536 180.053406 56.429008 180.069458 271.00238 181.052994 587.760437 182.083603 628.960815 188.025818 768.752747 188.037125 63.849072 189.020569 192.365311 190.041016 212.054504 192.069412 102.807686 194.049881 138.226074 194.071548 333.416718 196.086929 362.703827 197.093658 1033.469116 201.033829 65.793732 203.036209 787.877319 205.053558 208.09758 206.035645 70.064392 206.047394 2736.712646 206.062027 49.443569 206.072372 942.163269 207.079147 2051.479736 210.099747 115.793678 215.037033 4172.395508 217.03476 276.952087 217.051987 1442.710449 218.047333 104.193619 221.09404 57.914555 223.096664 81.332489 227.036789 248.097321 230.04805 12236.762695 230.061249 72.744942 232.044296 1031.564941 232.063126 3938.892578 237.115677 175.148529 240.036743 54.212921 241.039841 448.150635 242.048096 3278.094482 243.066544 75.838928 244.043198 207.417725 244.062637 782.389832 246.063248 119.204651 256.058411 60.144802 256.065338 125.387352 256.07077 100.811836 257.060516 275.706543 258.066254 1047.199585 271.075592 76.847099 272.069519 80.336777 272.98877 63.929886 273.089966 11473.320312 273.105896 51.072083 273.113373 127.252792 END IONS BEGIN IONS TITLE=CCMSLIB00016266960 PEPMASS=304.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Retigabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1c(N)cc(NCc2ccc(F)cc2)cc1 INCHI=InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21) INCHIAUX=PCOBBVZJEWWZFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266960 SCANS=3039 83.026276 157.579514 95.058174 842.769653 106.050652 87.708771 109.043541 6587.796387 109.053101 103.480156 109.075081 99.850296 121.064041 76.963974 122.07045 1872.456543 149.058289 582.783508 195.099289 169.042221 230.109177 1965.87793 232.12944 108.044212 258.102905 226.463806 END IONS BEGIN IONS TITLE=CCMSLIB00016266961 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imepitoin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1 INCHI=InChI=1S/C13H14ClN3O2/c14-10-1-3-11(4-2-10)17-9-12(15-13(17)18)16-5-7-19-8-6-16/h1-4H,5-9H2 INCHIAUX=IQHYCZKIFIHTAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266961 SCANS=3040 23.355364 31.250523 34.725624 32.627266 41.017765 65.391296 41.030216 54.18364 42.026211 408.896362 43.010693 142.068787 44.042061 237.159134 45.025333 58.214359 53.03186 63.685467 54.029556 129.873001 55.049313 107.935822 56.00703 148.671432 56.043686 1338.073486 57.027683 43.293514 58.05994 103.205826 67.037025 42.298744 68.045654 522.037231 69.029198 55.635971 69.041046 100.478455 70.024475 1103.722656 70.034081 34.830162 70.061455 855.118286 72.040771 1175.180908 72.077271 265.02887 75.020004 168.025238 77.035583 151.829224 80.046959 416.755585 81.028442 58.765213 81.041328 135.757477 82.062401 1292.831055 83.047867 70.346664 83.056786 54.886211 84.041664 272.041229 86.057922 134.294128 89.035881 225.160324 90.031624 44.25914 90.043396 293.980896 93.066078 37.682484 95.057465 39.190823 96.065735 72.703995 98.05864 325.298401 98.078186 45.893536 98.99791 151.819534 100.073898 1821.697021 103.050743 90.40686 104.048103 264.823395 110.059395 125.521545 110.998711 1182.499756 111.018631 43.052025 111.066917 322.119965 112.995834 158.803329 113.012871 34.958305 114.053383 292.0849 115.052567 56.048485 116.048325 447.256073 117.056061 6507.152832 117.064758 44.892483 117.072029 49.507328 119.070892 84.734222 124.005341 77.740646 125.002457 118.146095 125.0149 580.516907 126.0093 246.187119 126.076019 78.356186 127.085754 800.114563 127.095161 26.73498 128.027008 36.080624 128.048721 76.414368 129.007751 91.904312 130.050888 69.657036 130.064728 3176.636719 131.058838 400.875244 132.070007 43.512032 132.075287 35.931927 138.010162 2312.750732 139.004669 701.297974 140.025345 1212.006836 141.058197 54.057362 141.065964 87.522629 142.051117 44.935902 143.074127 178.721237 144.069061 84.795525 150.009338 65.833145 151.017853 196.418381 152.026062 458.010284 152.996613 269.358002 153.012619 33.73299 154.022598 61.237122 154.041519 183.517136 156.066986 60.507698 157.075256 206.944107 157.086868 53.524937 158.047531 52.690598 158.083771 345.804138 160.100494 24.351385 164.024719 441.871918 165.021561 300.982117 166.04155 963.819641 167.017456 24.383661 167.278503 26.73896 168.024155 43.998829 168.075897 80.823082 171.089981 27.493847 174.076981 76.719437 176.029449 47.299435 178.023834 82.509285 178.029465 84.003387 178.041504 323.648804 179.036682 488.860229 180.022903 42.487907 184.060272 43.064445 187.11348 24.259834 190.043411 32.120163 192.044479 96.98243 193.017838 46.130669 193.053146 978.807861 194.024384 130.524048 194.03627 123.418892 195.050171 90.090973 202.110703 437.800598 207.068115 104.449814 209.046707 271.743286 236.057999 73.706711 237.078842 5953.32373 237.102142 29.565075 237.116058 30.37779 237.944656 21.540623 239.069641 88.102333 239.076599 339.863892 245.114731 26.220907 252.090759 34.961536 280.084656 8522.279297 282.073181 48.04892 END IONS BEGIN IONS TITLE=CCMSLIB00016266962 PEPMASS=387.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=gidazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2 INCHI=InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23) INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266962 SCANS=3041 91.054588 596.479919 117.057983 791.790039 193.088516 135.769974 195.976959 163.569946 203.071732 134.850082 219.091217 221.250168 223.972229 68.279961 274.003998 84.849998 281.993378 63.67001 287.018768 91.389954 299.018036 5755.416016 301.0159 2015.060669 315.012573 467.083923 317.011932 150.711731 328.018738 154.260101 355.004211 80.879974 359.049744 101.459946 END IONS BEGIN IONS TITLE=CCMSLIB00016266963 PEPMASS=352.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CNS-5161 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1cccc(N(C)C(N)=Nc2c(Cl)ccc(SC)c2)c1 INCHI=InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19) INCHIAUX=JHVHEDNLONERHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266963 SCANS=3042 44.979862 549.615356 77.040558 247.273636 79.054634 253.240356 91.040146 168.635773 91.053658 336.169708 93.057549 323.129364 97.009689 98.39357 104.048828 411.263031 106.064804 6863.006836 106.077477 192.019119 107.072411 10944.282227 109.01091 88.568558 111.026176 537.119873 113.014801 232.190567 120.080841 186.696335 121.010811 2467.966797 122.097397 96.83551 124.030891 101.107933 131.059631 717.755554 136.018188 322.88623 136.023026 338.081696 137.029358 370.459595 139.004471 115.769646 139.044907 8388.851562 139.05925 109.51268 140.053009 271.057983 141.042984 178.174942 141.959763 84.689529 144.98764 1052.917725 149.016571 82.782021 152.012772 1782.805908 152.053238 656.406067 154.068466 8656.507812 156.98703 331.792633 158.981659 84.81971 164.035446 213.281097 164.040329 479.955688 171.019028 104.808464 171.99588 116.256859 174.013794 419.549072 176.009857 77.724854 179.063705 805.93219 183.985184 281.529297 199.008575 5655.516113 201.007233 1061.017944 214.041214 105.423546 247.021744 195.160522 249.038971 210.447723 296.032135 174.137802 302.074738 199.707077 320.019531 592.34021 335.031616 28.73 335.041718 1955.849365 335.062805 65.810043 337.043365 718.584961 352.070404 5451.563965 354.063904 424.50647 END IONS BEGIN IONS TITLE=CCMSLIB00016266964 PEPMASS=262.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amixetrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCOC(CN1CCCC1)c1ccccc1 INCHI=InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3 INCHIAUX=ISRODTBNJUAWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266964 SCANS=3043 43.043018 77.095108 55.055946 163.488953 77.038467 97.528664 79.054207 117.429855 91.054497 728.067444 96.080284 147.744125 103.054138 608.811096 105.069954 988.15033 115.052399 152.365112 117.056099 297.202057 117.070862 36.600552 119.071793 60.20192 120.079056 190.260193 129.069153 48.633659 130.066422 134.198166 132.077682 170.490692 132.082535 148.327286 172.111053 160.21611 174.127472 2171.874756 END IONS BEGIN IONS TITLE=CCMSLIB00016266965 PEPMASS=353.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162842 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C=CC(=O)Nc2cc3c(cc2)OC(C)(C)C(=O)N3)cc1 INCHI=InChI=1S/C20H20N2O4/c1-20(2)19(24)22-16-12-14(7-10-17(16)26-20)21-18(23)11-6-13-4-8-15(25-3)9-5-13/h4-12H,1-3H3,(H,21,23)(H,22,24) INCHIAUX=FYGAENZTZYIOSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266965 SCANS=3044 77.038551 318.271271 79.053658 222.629166 90.045784 171.496902 103.053635 317.750092 105.068565 191.058319 108.04425 167.51152 118.039803 403.140106 133.064957 2661.835693 161.059372 2643.457764 193.095398 101.796494 END IONS BEGIN IONS TITLE=CCMSLIB00016266966 PEPMASS=338.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=linezolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266966 SCANS=3045 43.01828 302.612579 44.049644 64.402145 45.034344 224.867294 56.049767 3198.917969 56.057629 12.955043 60.043678 172.73851 72.043831 87.943382 85.0522 47.590454 86.05941 120.550598 96.037582 76.228477 98.059189 87.018669 109.043846 148.352203 111.05101 257.129303 115.053596 133.355789 116.04908 140.626846 117.056862 386.797577 122.040176 168.95256 123.047798 235.757629 128.047791 79.996597 130.064621 276.140106 132.080917 70.635704 133.076843 159.849518 134.039352 68.075752 135.040207 73.27726 135.047546 1626.479492 137.050812 377.574005 138.068314 232.857101 141.056763 45.751934 142.06514 76.785751 144.079758 81.782585 145.073547 57.576939 147.047974 60.522781 148.055893 2657.290283 149.051468 471.584412 150.070831 492.737396 151.066208 1120.709229 152.073837 392.828033 153.080887 547.511963 154.064636 51.427891 159.091721 92.947365 161.061996 74.697556 162.059235 77.976227 162.070374 648.285889 163.066605 1552.936523 163.077835 151.955154 163.083542 138.744125 165.082275 931.26239 165.094086 56.989002 167.098465 115.383812 169.075974 631.925354 171.092407 100.854065 172.055878 155.240341 174.058502 635.663391 176.086807 54.741501 177.082184 704.687256 179.098358 323.029999 180.095566 103.225792 181.077133 120.249077 181.089844 334.787262 189.082977 1039.272095 189.104477 35.41758 191.055893 63.794178 191.098434 1291.844971 192.105621 107.219437 195.092667 1645.865601 196.05864 42.451115 196.101654 78.212982 197.070801 426.27655 197.114899 91.60318 203.117706 71.891983 206.110123 106.821716 209.109222 788.830444 215.118469 389.219574 217.114105 138.566422 221.10881 301.515289 223.125443 342.45459 233.110718 90.174461 235.12439 2623.065674 238.100021 77.528526 241.097794 561.416382 241.109299 61.645798 249.129807 151.097504 250.098007 236.825317 252.114227 811.980469 252.138565 26.397417 268.113037 73.09742 278.129395 189.563416 294.159882 410.506348 296.141113 2030.66626 338.150787 1590.099731 339.152374 29.663054 END IONS BEGIN IONS TITLE=CCMSLIB00016266967 PEPMASS=279.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Depramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCN1c2ccccc2C=Cc2ccccc21 INCHI=InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3 INCHIAUX=AFBYHZACPPSJKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266967 SCANS=3046 42.03437 324.966461 44.049915 88.666801 56.050182 189.87973 58.065269 14688.822266 58.073231 66.761238 59.142494 12.729782 71.073181 352.316559 77.038567 177.249802 86.09639 9443.837891 86.105415 87.180847 86.107758 26.370892 86.457321 22.364862 86.802689 16.586283 87.093025 62.800591 87.268631 10.687213 128.049438 158.281021 178.078049 239.631271 180.078125 52.71196 192.079956 130.234833 193.088623 175.904968 201.045227 33.391003 204.081207 83.829178 206.096588 1772.855225 206.111298 41.624378 234.126587 217.507858 279.095001 69.186867 279.186615 88.717278 END IONS BEGIN IONS TITLE=CCMSLIB00016266968 PEPMASS=245.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=xylometazoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18) INCHIAUX=HUCJFAOMUPXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266968 SCANS=3047 39.022823 278.904297 41.039181 381.415009 43.041985 71.962791 44.049694 638.081421 54.034008 16.334562 55.041264 125.139633 55.054432 576.06543 55.059532 73.693329 57.07021 1270.112061 67.054199 80.417038 69.070312 241.421188 71.060944 272.468353 77.038521 167.562561 79.053894 182.761185 81.045891 66.963188 81.07029 116.19706 83.05999 32.196487 83.08712 43.639091 84.068237 742.234741 84.076569 75.738937 91.054184 774.960571 91.061226 48.195499 93.069275 243.14859 95.048523 35.2486 103.053734 158.313171 104.99559 29.684811 105.069733 1852.115356 105.080132 19.922949 107.085251 358.58902 115.053421 178.548798 117.069572 488.440979 119.085281 2780.054443 119.095772 47.65213 120.095337 137.504532 121.10125 405.924683 128.061279 47.691429 129.069916 222.690338 129.0784 31.348385 130.066528 98.700493 130.077332 482.234924 130.087585 20.842319 131.085892 709.583679 132.087051 77.314873 133.101166 1795.797363 135.116348 130.359787 143.087189 49.213654 144.080917 76.05056 144.093414 70.402214 145.089493 116.935204 145.101181 4836.586914 145.111526 34.592537 146.111389 41.048592 146.117233 61.112381 146.584641 11.676588 147.11673 623.519287 148.116257 42.608002 158.097198 45.790108 159.116364 321.961456 160.124634 1424.982056 161.123352 19.137909 161.146164 23.443697 172.111954 54.236225 173.104752 74.773079 174.11525 48.30241 175.14801 1818.954712 175.161362 36.027328 188.130188 229.277496 189.122604 31.368944 189.138458 3901.552002 189.15097 42.062473 199.123077 28.063541 215.154388 317.103699 229.169861 1577.092285 230.177307 1853.174438 231.171951 38.420414 231.190567 17.00012 245.170166 14.050874 245.179733 30.457983 245.201797 16285.027344 245.221741 50.072968 245.970184 10.94007 246.195251 186.295715 246.223282 49.194447 246.470505 29.756184 246.531006 12.694904 246.573288 13.342979 246.656235 14.401091 END IONS BEGIN IONS TITLE=CCMSLIB00016266970 PEPMASS=312.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tolazamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1 INCHI=InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) INCHIAUX=OUDSBRTVNLOZBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266970 SCANS=3049 42.035954 28.607092 44.049358 42.307568 55.042061 119.772964 55.054054 201.596909 56.05003 255.211945 57.057621 688.287109 59.060658 137.448166 65.038155 376.73053 67.053513 68.826706 68.049217 500.347076 68.062088 50.018257 69.070229 164.471375 70.065331 2136.539307 71.025063 48.149876 79.053604 40.097988 81.069656 17.731743 82.065155 337.077911 84.080757 241.969162 90.902481 11.167903 91.054123 4539.617188 91.065163 68.157028 96.079514 66.855278 97.088776 265.332397 98.096397 1358.074707 98.101051 84.364517 109.064972 143.837479 113.107666 415.009888 115.122337 1160.61792 115.134125 62.443764 119.060097 213.731522 139.08551 21.534014 141.101685 977.960999 141.10762 23.899199 155.016266 434.727509 156.114258 48.114761 172.042526 44.729149 267.18631 25.975561 END IONS BEGIN IONS TITLE=CCMSLIB00016266971 PEPMASS=282.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piberaline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2 INCHIAUX=TZFUBYYADABEAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266971 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266971 SCANS=3050 45.027122 68.002777 51.018105 293.917847 65.035561 4687.702148 78.031662 6221.145508 79.039764 146.400986 83.058502 668.620483 83.063026 196.547989 84.065964 2268.071533 91.014961 101.361664 91.036583 110.074028 91.045677 82.546227 91.052963 101796.421875 91.063461 2296.612793 91.262527 12.975425 91.32975 241.869919 91.335732 196.740952 91.732491 36.532059 91.861847 32.109402 91.989296 32.303543 91.995132 33.908833 92.046097 204.592209 93.060173 34.19651 96.043022 524.103027 105.043465 2281.794678 105.070259 121.94236 106.027725 1686.119629 106.064491 42.825935 117.068123 164.544678 118.066811 153.156845 120.043739 44.317703 123.055679 77.520119 124.038795 110.914116 134.095734 110.777489 145.075562 660.478149 149.070496 4400.6875 161.071457 433.661194 162.074326 160.101669 162.103806 79.029556 172.08757 115.520737 175.087433 1562.841187 176.085373 20.89686 190.098297 1237.424561 239.117477 1378.193604 239.141113 23.115343 264.152679 460.862915 265.154816 35.623497 282.162048 533.531921 END IONS BEGIN IONS TITLE=CCMSLIB00016266972 PEPMASS=285.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Articaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16) INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266972 SCANS=3051 39.016468 663.923035 41.032227 3472.914062 42.027893 358.89209 43.034252 118.126175 43.048531 5275.780273 44.043903 29571.205078 45.039371 159.930252 53.034008 180.060867 58.061466 1034.580322 78.032341 109.16713 85.008118 167.845047 85.9851 16.694523 86.079819 189.57608 86.09478 94169.679688 86.105927 1136.025391 86.201233 10.700608 86.364471 131.205307 86.639862 21.20974 86.725113 14.592696 87.074623 40.778088 97.008965 137.227997 112.020515 511.995575 140.016098 1143.473633 168.011963 502.805756 END IONS BEGIN IONS TITLE=CCMSLIB00016266973 PEPMASS=560.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AGN-201904 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1 INCHI=InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30) INCHIAUX=PPCGSVWOZKNPCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266973 SCANS=3052 65.038506 183.588867 109.028297 197.411743 121.088326 778.125793 136.07579 3943.828369 148.061081 174.64946 150.090149 654.754822 151.098938 2603.823486 165.023483 156.585785 166.087036 578.247559 180.046814 1144.827759 197.084808 81.058113 198.058136 2946.370117 198.074753 65.997536 215.000854 283.299835 240.035461 291.706329 253.044327 352.987549 255.058655 1418.590454 257.067505 59.765686 270.047058 190.823181 282.045135 679.478455 297.145264 94.999382 329.061676 130.291809 END IONS BEGIN IONS TITLE=CCMSLIB00016266974 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mci-225 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1 INCHI=InChI=1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3 INCHIAUX=FVIVKIGLBDRWNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266974 SCANS=3053 42.034676 273.552185 43.055489 157.484512 44.050545 202.579224 44.980736 91.961914 58.995975 134.751114 67.029884 142.077103 68.049889 74.983742 69.044746 82.187851 70.065346 882.530334 75.023323 167.433136 76.02636 51.024296 78.034004 255.590256 80.049553 59.530975 85.011444 55.063782 94.064735 57.186356 95.02935 528.294312 96.003639 154.159836 97.01123 147.02858 98.01796 89.750916 105.053658 32.311184 107.311142 22.426062 110.004906 88.725052 111.025726 269.878235 122.004715 57.468193 122.03981 194.564194 123.033295 145.628708 123.043816 61.355602 124.02137 300.501862 131.061676 56.341656 133.04277 212.163193 133.047379 25.928511 136.020813 459.309174 138.036987 217.011414 138.047318 42.467598 139.051743 132.509918 146.07106 17.371843 147.061249 38.738548 148.021439 234.541901 148.055267 85.479561 149.016464 403.661102 149.03566 53.369827 159.060471 217.047043 160.064453 27.59511 163.032272 1067.148071 164.02681 358.936737 164.045914 62.660244 165.048965 423.709717 166.063583 82.154404 172.055084 188.95665 173.055771 33.04475 174.078079 30.323851 179.060562 46.63855 181.075302 55.365101 184.055222 272.426117 189.016907 56.533134 190.041748 220.185211 190.049896 80.772133 196.020844 280.509644 199.067444 142.881195 205.052307 59.113361 210.057098 153.530823 211.064606 114.11969 216.028854 241.652481 218.022675 21.316647 218.041977 25.707945 223.029449 61.117535 242.031387 88.674591 243.040024 911.363525 244.03154 55.090565 245.055038 331.884827 245.064758 52.631939 259.059265 181.34642 259.068298 61.870262 259.074829 53.074051 260.064972 2859.192627 261.052368 57.940842 261.072296 130.148911 262.058868 47.819576 266.076019 55.524609 272.054169 103.03894 272.06546 427.032135 284.065094 409.261749 286.003723 34.13147 286.081024 48114.804688 286.102539 320.502533 286.572052 16.947897 286.582184 11.090336 287.109741 25.76722 287.320007 13.251731 287.438477 15.586792 288.075897 638.118164 288.337097 12.282708 288.603638 23.769165 288.93103 17.104013 300.081757 68.609161 300.097076 80.353188 301.087769 28.470154 309.108276 53.393051 312.09491 1483.89624 312.110931 47.965389 312.118927 13.411232 327.108276 362.300537 329.122681 5348.771484 329.139496 24.683924 417.46521 59.936337 END IONS BEGIN IONS TITLE=CCMSLIB00016266975 PEPMASS=425.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zibotentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1 INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25) INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266975 SCANS=3054 52.0201 70.856117 56.049442 150.21907 67.030319 302.584991 67.041779 80.471191 68.026566 83.526054 80.037201 187.812347 80.948318 62.976406 82.027878 42.89941 82.05455 341.980316 92.036591 63.033764 94.052711 1061.160767 96.055847 1729.704224 97.039383 218.493347 108.056473 203.516327 108.066223 45.031277 109.063568 1938.667725 110.071259 6250.939941 110.085136 44.161064 111.05513 264.093079 111.069954 139.77507 111.089615 78.967743 120.056282 126.365387 121.064819 353.85202 122.046165 199.802139 124.050224 420.050018 126.064766 142.507065 138.066391 1977.724243 139.073975 9583.665039 139.087326 104.771828 140.073822 123.856033 153.057007 482.836243 167.072006 150.790512 168.065384 137.886185 179.059967 175.184357 182.059494 190.204254 195.084747 64.213234 201.071762 41.775089 223.074356 353.363068 237.090302 1422.459106 238.087769 108.866402 305.104492 40.29406 306.133728 14.503165 318.135071 400.637909 329.113495 63.115707 344.114349 35.169895 361.140167 948.668762 369.069366 54.525928 425.103851 660.634338 END IONS BEGIN IONS TITLE=CCMSLIB00016266976 PEPMASS=395.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL234221 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)C1 INCHI=InChI=1S/C20H21F3N2OS/c21-20(22,23)14-6-7-19-17(12-14)25(16-4-1-2-5-18(16)27-19)10-3-9-24-11-8-15(26)13-24/h1-2,4-7,12,15,26H,3,8-11,13H2 INCHIAUX=VPEWGOQNZXKRFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266976 SCANS=3055 41.042366 50.351936 42.037884 95.214813 43.021313 74.65094 43.057491 183.888428 44.02853 68.429283 44.052963 531.668884 44.058342 56.845829 53.041927 50.568092 55.056599 15.955819 58.068069 93.065819 67.04435 83.110985 68.05146 336.065674 69.037811 59.658173 70.067574 927.304016 72.046631 227.114487 72.082603 141.845505 82.067375 2139.953369 84.082397 917.887268 86.062294 577.264526 100.040611 123.224838 100.076889 38160.117188 100.089386 165.637894 100.367081 33.219017 100.373375 21.219191 100.680901 13.046183 100.955238 26.923136 101.032425 41.026096 102.071968 176.294525 110.097908 429.088806 117.07196 41.873062 128.03978 19.929272 128.095291 21.525703 128.107513 15182.899414 128.115585 80.697655 128.121078 77.807861 248.068466 312.610352 275.091187 312.836029 280.039551 2947.371826 308.071838 861.875488 395.139984 3092.158936 397.1315 47.141354 END IONS BEGIN IONS TITLE=CCMSLIB00016266977 PEPMASS=413.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Methylsulfasalazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NS(=O)(=O)c2ccc(N=Nc3cc(C(=O)O)c(O)cc3)cc2)nccc1 INCHI=InChI=1S/C19H16N4O5S/c1-12-3-2-10-20-18(12)23-29(27,28)15-7-4-13(5-8-15)21-22-14-6-9-17(24)16(11-14)19(25)26/h2-11,24H,1H3,(H,20,23)(H,25,26) INCHIAUX=FCAXOPILJFCPSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266977 SCANS=3056 63.024929 62.968166 76.033188 62.231117 80.05101 111.024063 81.035484 173.923325 81.059914 263.478577 91.018875 326.833496 107.061165 188.291855 108.069046 3012.285889 108.077682 69.571495 119.013008 896.243591 137.023651 282.784851 139.055008 72.945335 147.020187 280.887207 165.029663 222.210876 223.050064 734.235779 224.059158 21.889145 225.067917 34.435219 227.080841 182.73761 239.045959 234.715622 239.059738 50.916031 241.056915 143.076736 287.013428 128.218277 301.100586 40.746632 329.102753 124.709381 331.11908 168.32132 347.107361 31.98374 395.080872 1646.429321 396.080536 129.545593 396.281128 20.215837 END IONS BEGIN IONS TITLE=CCMSLIB00016266978 PEPMASS=480.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NCX899 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-] INCHI=InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3 INCHIAUX=YGMKQTIZFBBSRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266978 SCANS=3057 23.079405 33.501911 44.053329 91.37645 45.034866 26.225464 54.035183 72.25354 56.0285 211.88028 56.053074 425.613373 68.052429 62.85091 69.059868 1335.424927 70.067482 7274.79248 70.074028 123.412209 73.068077 129.396103 89.11676 24.482424 91.055779 348.590698 96.081841 472.5065 97.023895 33.401394 97.057625 37.927166 97.07885 17.789694 97.089966 18773.804688 97.101608 207.802322 97.828766 12.429838 102.056404 152.912811 115.056412 37.960564 117.070305 886.586243 117.075989 51.486813 125.083977 4770.800781 125.092911 36.274014 125.099174 25.276602 125.107719 35.15535 126.081367 32.972485 126.093758 23.058805 127.099586 176.015884 130.086304 410.599091 130.092911 39.255695 134.096863 259.11792 140.071457 30.747612 141.102142 38.383125 142.086182 64.513817 143.093658 56.907135 144.102417 75.406136 160.111526 370.861633 162.127106 100.585808 172.094223 31.556965 174.113617 16.815895 199.115936 21.026596 206.117599 59.848499 208.132309 36.543526 234.136139 21.300894 234.148834 2294.168457 235.144165 30.676561 241.152679 37.464729 331.196228 49.162273 332.207947 20.718746 359.190155 29.289919 359.200073 27.60174 433.232819 62.427109 433.238495 20.489613 434.234039 60.634399 END IONS BEGIN IONS TITLE=CCMSLIB00016266979 PEPMASS=518.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162774 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)NC(=O)c1cc(N(Cc2cnccc2)c2cc(OC3CCCC3)c(OC)cc2)ccc1 INCHI=InChI=1S/C30H35N3O5/c1-4-37-30(35)21(2)32-29(34)23-10-7-11-24(17-23)33(20-22-9-8-16-31-19-22)25-14-15-27(36-3)28(18-25)38-26-12-5-6-13-26/h7-11,14-19,21,26H,4-6,12-13,20H2,1-3H3,(H,32,34) INCHIAUX=KLQCBLLODVJISR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266979 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266979 SCANS=3058 65.041306 62.337517 65.050774 36.219776 67.056313 227.533508 69.071945 51.363117 92.050797 1789.410645 92.062149 42.638363 93.052605 84.06662 137.059418 35.0686 139.060349 27.383678 142.065063 45.521759 153.058792 175.935333 154.067291 51.989185 156.078674 31.173908 158.072052 27.3745 169.065262 19.177536 169.088501 42.801102 170.060837 138.865784 181.053284 76.534164 181.074493 67.146652 182.059265 166.271927 183.069672 34.253239 183.087524 20.646557 186.091431 27.027205 190.098541 196.883255 196.076996 38.483528 198.054199 373.253662 200.068863 95.830116 213.07843 725.440613 215.093246 316.633301 215.101151 30.047138 225.112701 67.688011 226.050293 88.765327 238.122269 42.963596 241.067169 22.713154 241.075043 91.993866 245.109085 80.981789 250.123245 109.692596 253.147644 49.728909 266.120117 37.049503 273.1008 170.013687 273.106903 32.061848 274.093353 27.55444 275.153107 35.836182 276.127991 59.905468 277.13092 93.049568 277.135437 326.721313 278.117798 101.51403 278.152039 38.143673 281.140747 270.453308 281.147064 79.936813 288.124939 79.043106 288.132782 20.054461 289.097107 32.93383 290.101959 54.112782 290.10791 34.611511 301.094666 53.722614 305.116302 44.872009 305.122711 146.219467 305.129669 770.231323 307.143829 1119.347046 307.156372 59.914345 308.141937 130.349533 317.166748 20.433424 333.123383 1707.341797 341.166656 28.146341 342.16153 19.625639 342.172058 641.40094 343.124329 48.67754 343.154572 30.030994 345.160187 49.931908 346.181335 31.209242 358.152283 307.627258 373.19101 1746.689941 374.186646 19.013186 375.187195 22.8461 401.185547 2024.753784 401.220001 47.893246 402.173462 30.945553 403.195679 14.59447 519.267395 19.491156 END IONS BEGIN IONS TITLE=CCMSLIB00016266980 PEPMASS=430.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162914 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1ccc(O)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H18F3NO4/c24-23(25,26)18-9-7-16(8-10-18)15-3-5-17(6-4-15)21(29)27-20(22(30)31)13-14-1-11-19(28)12-2-14/h1-12,20,28H,13H2,(H,27,29)(H,30,31) INCHIAUX=YYIHWMMOYCXKRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266980 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266980 SCANS=3059 91.055534 374.117188 119.050011 143.747482 136.076294 588.170288 152.062042 1689.194824 201.049988 1007.541626 221.056625 842.692017 249.051651 8392.384766 249.067368 65.976929 250.161484 15.424149 END IONS BEGIN IONS TITLE=CCMSLIB00016266981 PEPMASS=261.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imitrodast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1=Cc2c(cc(Cn3ccnc3)s2)CC1 INCHI=InChI=1S/C13H12N2O2S/c16-13(17)10-2-1-9-5-11(18-12(9)6-10)7-15-4-3-14-8-15/h3-6,8H,1-2,7H2,(H,16,17) INCHIAUX=KRBSZXUPPSXPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266981 SCANS=3060 44.983055 511.32431 68.982117 472.736938 77.041138 91.007217 103.054802 1741.576416 115.054558 2768.873779 123.026634 611.448303 134.019714 916.007141 147.026718 19472.117188 149.061493 100.396393 165.037247 1220.403564 175.021912 1135.859375 193.03186 11813.192383 END IONS BEGIN IONS TITLE=CCMSLIB00016266982 PEPMASS=410.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Onalespib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1cc(C(=O)N2Cc3c(cc(CN4CCN(C)CC4)cc3)C2)c(O)cc1O INCHI=InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 INCHIAUX=IFRGXKKQHBVPCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266982 SCANS=3061 44.052635 130.550079 56.052925 344.042877 58.068108 319.811249 67.055931 38.039505 68.99929 133.516693 70.067108 897.015137 77.040367 82.503456 79.055656 70.935219 80.050354 40.907864 81.070915 23.504747 84.069466 105.602798 93.058296 29.325642 95.087112 72.2985 99.092667 2116.310303 99.105446 24.127228 101.107933 1040.199341 103.054955 42.953312 105.071686 480.13208 106.601738 14.693897 115.054909 240.737228 117.057816 3319.738281 117.070625 118.79409 130.066025 455.446503 130.069855 63.222736 132.010239 19.641426 132.070847 33.131603 132.081345 14511.530273 132.090454 21.650013 132.096634 56.219967 132.679382 12.297277 132.812744 12.48649 133.06572 38.558086 133.098419 21.775948 134.097977 106.462418 135.045654 41.826347 136.052521 172.344543 137.02269 18.554905 151.075989 68.051598 163.039032 120.602432 179.070267 11295.255859 179.083557 134.998596 180.067398 22.562784 180.890976 11.249387 232.126389 17.282742 232.180817 5416.786621 232.199921 32.895683 310.143707 3320.084473 310.160217 26.759447 310.166168 42.029572 310.17514 18.304781 311.157379 45.704887 311.378876 10.755123 312.164368 29.948225 410.245056 183.32251 END IONS BEGIN IONS TITLE=CCMSLIB00016266983 PEPMASS=385.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3366650 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(NC(=O)c2ccc(C(=O)O)cc2)cc(NC(=O)CC)cc1 INCHI=InChI=1S/C20H20N2O6/c1-3-17(23)21-14-9-10-15(20(27)28-4-2)16(11-14)22-18(24)12-5-7-13(8-6-12)19(25)26/h5-11H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=BUBVVEAEAWHBBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266983 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266983 SCANS=3062 65.04126 814.553833 80.051094 60.787235 93.035568 63.704933 103.017868 59.321758 121.029961 505.383759 136.039795 100.998672 139.040283 140.185593 149.023743 2180.017822 149.034439 219.583435 149.041214 77.318924 150.572769 24.147579 161.03537 228.823303 283.070465 1035.050659 283.084473 43.029964 284.055969 353.995392 339.098053 1355.162598 339.122101 52.769173 END IONS BEGIN IONS TITLE=CCMSLIB00016266984 PEPMASS=363.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LU-302146 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)nc(OC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)n1 INCHI=InChI=1S/C22H22N2O3/c1-15-14-16(2)24-21(23-15)27-19(20(25)26)22(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26) INCHIAUX=IUOKTIGWXRJRIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266984 SCANS=3063 42.037621 851.281982 43.0214 4782.447754 53.042446 78.299438 65.041306 275.451691 66.035774 439.848328 67.019997 431.7901 67.044434 237.819702 77.040604 208.48204 79.056267 637.464355 80.052078 188.600296 82.066879 15231.924805 83.063072 312.863007 84.046242 1023.382812 91.05574 4127.84375 91.063042 139.135956 103.054039 112.518303 105.034508 1046.027954 105.070877 957.724121 107.049904 251.842392 107.061684 3514.309326 108.045639 2345.592285 108.054863 148.518372 115.05442 648.768433 117.070984 774.92218 121.065445 6285.513672 121.07975 90.082375 125.009666 70.707878 125.032425 51.580853 125.061325 129.362961 125.071609 109466.546875 125.08522 1273.164185 125.165932 34.427818 125.396408 75.875092 125.403999 93.77269 125.674416 34.754436 125.691055 18.753721 125.840668 20.420465 125.868958 21.295742 125.959808 39.722843 126.055626 33.368813 126.066872 407.904541 126.100853 11.22505 126.143982 17.112467 127.246284 28.834557 127.752495 38.026806 178.078003 182.181351 END IONS BEGIN IONS TITLE=CCMSLIB00016266985 PEPMASS=368.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PSI-697 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O INCHI=InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26) INCHIAUX=DIEPFYNZGUUVHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266985 SCANS=3064 123.079887 36.871952 125.014862 97.836395 154.063705 78.488815 170.097839 90.774872 182.097488 139.170776 198.091217 791.380554 210.088791 108.792946 238.086731 799.163757 285.113861 42.736404 286.122101 609.7453 287.129883 2300.485596 288.124115 72.895409 294.103546 80.139839 315.124084 66.312286 321.091644 46.670242 322.098419 281.603851 350.094452 5979.552246 350.113251 90.240891 351.084442 105.31813 352.104492 148.259064 352.132355 36.881222 368.104431 93.830261 END IONS BEGIN IONS TITLE=CCMSLIB00016266986 PEPMASS=363.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=protirelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) INCHIAUX=XNSAINXGIQZQOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266986 SCANS=3065 56.0434 425.815216 70.060783 12118.067383 70.070572 95.287964 83.057137 2895.554688 84.041527 6485.827637 86.056114 95.475769 93.041725 1962.895996 95.058792 1733.939331 96.043961 93.611885 110.069641 28623.199219 111.053673 84.287964 114.053772 249.436569 115.085396 6710.129883 148.086624 1451.889893 166.060684 1465.966309 176.081955 5360.660156 177.078995 272.771179 204.077682 1042.910034 221.103943 15699.144531 235.114716 273.937317 249.09848 6091.863281 263.112549 383.226776 END IONS BEGIN IONS TITLE=CCMSLIB00016266987 PEPMASS=295.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Propoxycaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266987 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266987 SCANS=3066 39.013069 113.944878 42.024845 461.637817 44.041302 10183.800781 44.048691 232.384323 53.032349 905.784119 58.060139 128.272461 65.033302 118.259865 70.061256 1103.294434 72.076805 22910.890625 72.087029 205.328415 79.051056 115.889755 80.046051 22809.697266 80.057007 110.360863 81.098961 42.748043 91.052269 283.222015 92.047203 346.927521 94.062759 312.448792 99.954788 38.220482 99.999413 30.417318 100.096725 126.359047 100.110229 59214.898438 100.122131 482.206268 100.409081 35.889759 100.949707 52.935436 101.078781 20.524414 101.106094 180.954315 105.069084 402.989777 106.063675 1795.69519 108.042961 8303.857422 108.052116 105.83149 122.059151 2719.849121 122.095634 155.666122 132.07988 428.398438 134.059982 1291.191772 136.026321 45.922848 136.038834 83603.585938 136.05304 698.232971 136.377686 57.17297 136.385406 39.482067 136.821304 43.0 137.191376 17.119684 137.202408 40.647243 137.30188 17.469292 137.447205 40.122829 138.054199 260.070862 149.073868 71.640953 149.084183 394.363739 150.090729 7308.708984 160.074921 1273.998413 178.086334 19705.115234 178.102264 75.223633 180.065674 1439.53772 222.112213 1782.783447 END IONS BEGIN IONS TITLE=CCMSLIB00016266988 PEPMASS=329.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfapyrazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccc(N)cc2)c1 INCHI=InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3 INCHIAUX=MTERSQYMYBGZTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266988 SCANS=3067 39.013611 40.178303 42.024956 342.71701 65.03389 3648.84082 69.040131 42.931019 70.048668 55.389973 77.035164 639.397705 80.046158 418.285034 91.038986 260.164276 91.051216 263.456726 92.031807 21.076387 92.047119 11584.786133 92.0625 39.594494 93.055222 72.973526 94.060524 48.145931 96.053329 159.851868 102.045799 54.318325 103.050835 80.282387 104.042488 79.955727 104.048637 1057.599976 106.063301 1806.877808 106.069725 50.382328 107.061447 74.00428 108.042641 5787.625 108.055267 52.647465 108.218483 36.327972 116.047363 137.168594 117.056129 261.205078 117.0681 150.316147 118.063568 641.166626 119.059235 377.276276 120.078873 64.766472 128.047318 104.859489 129.05658 1308.813477 130.075073 15.904143 131.05954 5240.707031 131.069382 126.625847 132.05986 341.445862 134.078339 208.462769 140.014893 542.98645 143.073593 206.440353 144.079941 567.38739 145.075806 7265.554199 145.083755 71.849518 145.09845 32.963276 146.085785 41.819939 147.090652 102.233513 155.060211 1986.28479 156.01123 2270.4021 157.063309 88.332962 158.02652 137.212158 158.066437 84.913597 170.071381 84.854195 172.067932 42.188358 172.08699 19617.269531 172.100281 63.537373 172.105774 48.481701 172.665253 23.107101 173.052063 16.912224 173.074387 53.791691 173.358368 21.960581 174.091095 26.999462 174.116562 42.079292 175.106049 446.876404 236.048981 1643.13501 329.096222 321.905914 329.106903 2802.325439 END IONS BEGIN IONS TITLE=CCMSLIB00016266989 PEPMASS=314.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sari 59-801 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1noc(C)c1-c1c(C(O)CN(C)C)c2ccccc2[nH]1 INCHI=InChI=1S/C18H23N3O2/c1-5-13-16(11(2)23-20-13)18-17(15(22)10-21(3)4)12-8-6-7-9-14(12)19-18/h6-9,15,19,22H,5,10H2,1-4H3 INCHIAUX=GMGOZCSXMVXXRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266989 SCANS=3068 42.025082 317.5466 43.009216 836.170044 44.041336 234.830048 46.057411 277.631683 56.043625 183.967621 58.059345 2450.413818 68.045471 179.044571 70.060898 316.518158 72.041649 249.09726 72.075165 119.441322 73.072189 364.950256 88.073074 2524.904053 91.041298 87.809746 91.051895 1335.210815 96.042625 167.919083 106.064293 220.842239 115.053474 614.749023 117.055527 631.583496 118.064003 1929.227905 126.046066 160.380508 129.068695 817.526611 130.063095 591.376221 140.049011 75.696342 141.070572 257.647919 142.06517 640.509033 144.081207 584.973389 146.057892 104.870461 148.074249 192.813812 151.051331 111.230759 153.057617 1211.413452 154.064804 1319.236938 155.074432 488.047485 156.080841 1138.765503 158.096039 383.327911 160.075012 113.619492 166.065811 392.291901 167.072876 1970.692871 168.067581 336.376648 168.080215 2741.084473 168.096909 75.416954 170.059799 171.477661 170.097977 254.728729 178.065781 1284.316284 180.081711 422.228882 181.052414 2106.528076 181.076645 562.551025 182.096725 923.739746 183.010681 70.975739 183.061096 146.170044 183.091873 14570.818359 184.077271 1082.189941 186.089798 137.149841 192.081345 241.177963 195.091858 712.241943 195.102524 167.319794 196.075592 3552.715576 196.114731 150.821823 197.095322 105.621849 197.108612 1125.902344 198.09137 540.684448 207.090332 275.542542 209.07048 139.14975 209.108612 656.480652 210.106949 160.472473 211.086182 494.617706 221.105743 442.30246 222.092896 143.125488 223.087204 394.210724 224.117126 214.028229 225.101944 1626.849609 236.095566 209.044571 238.13382 590.539978 239.118378 2922.827148 239.146454 81.404877 251.118622 423.028412 252.133972 81.838074 253.133194 810.50946 266.125153 62.267208 267.138 269.315735 281.141571 55.33604 281.151733 154.376541 296.176605 3277.462891 END IONS BEGIN IONS TITLE=CCMSLIB00016266990 PEPMASS=367.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL489166 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)c1cc(CN(C)C)c(Oc2ccc(SC)cc2)cc1 INCHI=InChI=1S/C17H22N2O3S2/c1-18-24(20,21)16-9-10-17(13(11-16)12-19(2)3)22-14-5-7-15(23-4)8-6-14/h5-11,18H,12H2,1-4H3 INCHIAUX=DLMOCBVVFUSPIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266990 SCANS=3069 31.679535 45.783768 77.035156 219.488541 79.04911 51.93 107.047142 278.966553 123.025429 127.441849 134.096237 72.213455 137.042221 72.278816 152.061417 581.841797 168.056534 113.32196 168.064133 137.89711 171.010788 195.411652 179.049118 87.788116 180.056763 11812.070312 180.071823 83.390343 181.049805 83.026825 181.064865 15559.90918 181.08429 78.787231 182.168076 13.662179 183.105072 78.848633 184.034653 35.736954 195.0849 128.689438 196.054382 96.085953 197.059738 1975.401978 197.071777 59.547985 200.037277 290.841797 200.062836 83.864769 211.100006 226.403503 212.029785 666.40741 213.036407 1321.139038 226.046707 79.649529 227.052124 2726.422852 228.02243 94.339958 228.060654 5957.145508 229.048416 111.266861 229.073013 80.982758 230.053925 184.824753 243.04007 117.058205 243.049042 94.707222 244.051926 84.282181 244.992615 29.383179 245.026291 1525.101074 245.034805 94.248291 258.08667 57.625439 272.748016 19.274719 274.053589 27136.521484 274.073639 116.818756 274.83432 16.262806 274.901093 53.271145 275.076904 114.592644 275.839355 19.70079 275.860504 20.388134 276.049774 722.028137 276.082855 39.132908 276.24527 27.338552 276.26651 10.538576 276.750702 45.792404 277.002411 18.007637 277.102142 17.632986 288.07074 121.610428 291.013489 27.151606 306.02536 1284.682373 307.033722 1481.32251 320.041504 1002.266663 322.057556 1334.544312 367.118378 50.998009 END IONS BEGIN IONS TITLE=CCMSLIB00016266992 PEPMASS=262.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bufuralol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c2oc(C(O)CNC(C)(C)C)cc2ccc1 INCHI=InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3 INCHIAUX=SSEBTPPFLLCUMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266992 SCANS=3071 39.013466 73.096336 41.029507 569.44812 42.024937 114.379402 43.00985 177.385345 43.011768 56.507027 44.004852 104.512428 54.027714 229.567917 55.048138 164.274506 57.063961 4590.309082 58.071659 51.675262 60.038998 146.792969 67.037003 499.534821 77.035263 799.73584 78.028305 61.06469 79.051079 781.407471 80.045952 74.303986 82.026184 286.952789 86.092712 53.645069 91.051582 2085.046875 92.047234 62.631905 93.06662 303.903168 94.037422 38.854855 103.052444 771.268677 105.068451 12247.375977 105.079933 42.992191 105.726227 32.616211 107.048508 90.748924 115.052994 2159.770752 116.048454 102.478889 116.06163 182.299423 117.068817 1585.74292 118.037758 34.090519 119.047989 77.009277 119.084358 415.477356 121.065628 145.381165 127.053116 579.378052 128.061142 4306.073242 128.077133 24.699965 130.064224 2052.928223 130.075684 13.907762 131.048264 916.279053 131.064072 202.358429 131.071991 2718.678223 131.086899 248.31572 132.05191 30.816721 132.071976 43.271538 133.064056 3718.731934 133.100571 3821.13916 133.113464 41.517246 141.069778 215.44014 142.064636 196.969849 143.0849 3358.32959 144.058456 169.924515 144.08139 597.697998 145.076996 46.333492 145.095291 80.314941 145.099701 86.907288 147.080826 95.023323 151.055649 44.977432 152.062149 242.565964 153.069138 490.08728 154.078979 39.014221 155.057526 171.463318 155.073624 478.946106 158.060684 105.197655 158.096848 30.669722 159.067383 5028.4375 159.08078 571.009155 160.112183 3636.36499 160.122925 20.295385 160.130035 57.892914 161.096008 10126.958984 161.105637 36.876457 161.489334 21.54315 167.07605 48.27845 168.0811 202.354568 170.095657 569.058289 172.089813 101.247475 173.083328 219.170975 188.078491 54.56126 188.106888 13471.984375 188.12352 32.572186 188.145264 13.078696 END IONS BEGIN IONS TITLE=CCMSLIB00016266993 PEPMASS=303.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BDM-31343 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 INCHI=InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2 INCHIAUX=SSTGJZVDCOEUFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266993 SCANS=3072 55.022327 225.90033 56.04393 638.083252 67.049934 872.767883 68.00869 56.331142 80.044739 50.815701 82.026169 118.744675 82.062698 84.604523 84.077705 2098.438721 84.090096 47.236168 97.039314 102.875237 110.058525 1014.750366 150.996445 62.096844 151.086884 872.868286 END IONS BEGIN IONS TITLE=CCMSLIB00016266994 PEPMASS=474.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-833923 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCc1cc(NC(=O)c2ccc(Nc3nc4ccccc4c(-c4ccccc4)n3)cc2)c(C)cc1 INCHI=InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35) INCHIAUX=KLRRGBHZCJLIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266994 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266994 SCANS=3073 77.035248 66.916656 222.088654 18.310606 296.117188 70.689781 324.09967 123.791977 324.11322 5641.851074 324.132019 82.314232 324.249237 16.747553 325.098572 15.554232 325.111237 75.851654 443.169495 28.50633 443.186859 91.53109 443.194153 71.438423 475.327515 67.454643 END IONS BEGIN IONS TITLE=CCMSLIB00016266995 PEPMASS=555.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AM251 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(I)cc2)n(-c2c(Cl)cc(Cl)cc2)nc1C(=O)NN1CCCCC1 INCHI=InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) INCHIAUX=BUZAJRPLUGXRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266995 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266995 SCANS=3074 41.02924 46.874565 42.025227 1290.31665 53.032379 69.792747 55.048019 1695.982422 56.043465 998.984619 57.063984 67.071106 67.050117 139.464981 69.053055 38.715275 70.06073 146.41188 74.011749 33.257183 78.042366 121.012306 82.061913 692.249634 84.060577 43.50486 84.077888 14736.359375 84.089302 42.652218 84.187889 34.652554 85.075096 90.191971 85.086769 137.840195 89.035393 48.766525 99.089737 3247.915039 99.099327 144.569336 102.044678 311.864563 127.041832 66.865753 127.085403 64.10215 128.047302 161.385712 129.05629 4228.097168 129.070526 21.938683 132.961945 119.728699 134.955948 164.86441 136.006165 74.10141 140.04895 990.682678 144.959152 69.649849 154.052109 116.068489 155.058441 50.634914 159.971298 973.011963 161.968048 433.356842 162.01001 89.110947 163.019241 106.020554 164.024841 117.419289 170.971268 32.73539 170.977478 67.883919 171.97081 119.318977 172.964142 174.57634 172.97258 113.357712 173.985428 86.895477 174.963318 99.539787 191.009781 76.341782 197.983948 33.643826 202.077789 33.821167 229.077637 40.157276 229.94603 25.658592 230.083603 71.320274 231.088684 44.943348 238.039932 104.748001 255.962173 845.648682 264.047668 38.194447 265.051453 198.888855 299.015137 53.470612 300.020233 73.699844 301.009186 23.603197 302.182037 29.538549 328.007568 22.432772 328.016815 287.618683 328.025421 82.896271 330.009857 81.886276 390.954224 41.822803 391.946198 34.013279 391.957977 122.382339 419.948212 44.418922 419.953217 45.36245 421.955383 64.106049 428.925659 50.641918 428.941406 970.623779 430.940399 787.82196 454.791534 47.266151 454.889557 39.823257 454.901825 33.613453 454.921326 50372.578125 454.94696 587.831726 455.232025 27.283306 455.540863 37.373638 456.200745 31.337742 456.314789 23.341612 456.443878 40.494164 456.784729 50.691277 456.882141 52.254662 456.918671 28556.929688 456.941071 163.385895 457.11496 24.815155 457.148987 22.978489 457.295349 24.645321 457.90683 52.072731 457.950409 25.424515 458.174011 23.326645 460.444336 19.985203 469.919128 61.526093 469.930328 137.852173 469.938599 45.443329 471.926849 46.473892 471.94397 68.76078 472.931335 4834.187012 472.965302 24.223331 472.97406 31.572809 474.92868 2551.428467 474.957092 134.134415 537.010559 60.994892 539.006104 53.825256 553.002991 32.039619 554.975525 88.345222 555.020996 6052.901855 555.069763 33.710838 557.00116 158.774612 557.019104 3846.55542 557.054688 58.413055 559.014221 256.431305 793.606506 20.062801 END IONS BEGIN IONS TITLE=CCMSLIB00016266996 PEPMASS=341.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=terguride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)NC1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1 INCHI=InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25) INCHIAUX=JOAHPSVPXZTVEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266996 SCANS=3075 42.025051 41.188057 44.005329 1733.822388 44.011772 59.804321 44.041927 507.207947 56.043491 500.028534 58.059505 140.883301 68.044861 91.664894 70.060791 525.810425 71.05674 699.219971 72.040703 6595.474121 72.047256 178.533081 72.077362 117.843178 74.092941 437.713989 84.078262 252.945984 94.063499 121.764191 99.053772 7847.532715 99.074028 57.472511 100.074295 2545.351074 111.054626 222.317337 113.070938 143.538071 125.071129 334.813873 128.060974 199.567734 129.068878 1216.26355 130.064819 236.428528 141.068542 478.648499 141.078033 102.087257 143.070419 219.163345 143.085236 239.326935 144.080109 479.878357 154.065689 1415.60498 154.072098 106.747864 156.080505 6612.642578 157.073135 40.156574 165.071152 585.721924 166.082993 64.007355 167.072128 741.070618 167.086472 416.576355 167.09877 14.113806 168.080475 3211.443848 170.096222 3755.775879 179.074249 114.581779 182.087189 59.083553 182.097305 608.161072 183.092896 190.465897 192.081161 197.472778 194.096527 3038.565918 197.072845 65.597115 197.108688 270.090088 208.099854 37.737904 209.107132 228.749634 211.122635 181.94693 221.1008 53.933327 221.110062 78.432114 222.110168 45.681641 223.124359 620.912598 225.139099 7713.798828 237.100555 209.355743 240.149307 63.093121 241.155914 35.145908 268.089355 55.404442 268.144745 28280.648438 268.163391 177.428665 269.100098 16.880325 269.133606 38.32291 269.823914 22.993917 341.233643 1385.963135 END IONS BEGIN IONS TITLE=CCMSLIB00016266997 PEPMASS=366.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLINAFLOXACIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266997 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266997 SCANS=3076 41.030544 136.438568 52.996643 200.438568 70.06144 163.833588 82.136986 10.695179 165.984772 50.32037 167.002563 121.662514 172.058426 231.839813 173.050873 233.576355 173.064224 307.880219 181.012146 159.458771 182.083481 142.779144 194.005417 1066.057495 196.00087 154.180389 196.018524 99.769829 199.066132 223.682724 200.050552 1199.84729 202.089844 236.132187 207.01207 182.909805 207.023987 240.36235 213.086731 137.314148 216.056137 84.524109 221.071442 176.363922 223.042084 65.337486 224.016479 84.68895 226.010284 125.993774 227.060852 565.919067 229.080093 222.925354 235.901199 10.695179 236.015121 129.636078 236.026535 459.557434 236.050552 2648.68457 241.073013 193.278381 246.100403 57.967335 249.02092 140.748047 249.058441 158.127518 250.103104 93.486778 250.997864 86.561432 255.091934 225.816467 263.038818 2335.351562 264.045715 8768.776367 265.033722 113.631416 266.041565 1187.003418 266.055603 562.174072 269.108246 1105.422607 274.076813 172.047455 277.01535 257.625183 277.05603 293.13382 279.028717 131.758942 287.1427 305.082336 290.025269 179.105743 291.033447 400.990814 293.031555 128.385696 294.08078 127.160187 295.212036 39.892689 303.070038 436.249481 305.085114 27339.642578 306.181824 42.267498 306.588684 10.609642 307.098511 226.610168 309.043549 699.194397 320.057526 149.539154 328.08371 385.000519 348.091248 2118.380615 349.076294 1215.808716 366.103149 161.892685 368.096375 68.015549 381.696167 10.304821 END IONS BEGIN IONS TITLE=CCMSLIB00016266998 PEPMASS=318.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NCGC00014399 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12 INCHI=InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2 INCHIAUX=XJDKPLZUXCIMIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266998 SCANS=3077 165.068878 657.091736 190.077881 560.231689 191.085693 1893.026245 201.082581 90.576668 202.076828 251.831131 218.073517 291.089661 219.080734 9507.731445 END IONS BEGIN IONS TITLE=CCMSLIB00016266999 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AFN-1252 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26) INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016266999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016266999 SCANS=3078 131.062363 46.291409 133.077026 162.576538 133.088257 12.254743 145.063721 497.181915 147.093384 32.688484 161.072098 57.56992 173.06987 64.617172 175.085342 194.377243 187.088013 57.155811 190.095306 32.138905 201.061783 61.2052 201.068665 31.08198 202.097458 60.696198 203.080643 50.110058 305.127777 91.070457 376.169891 219.759415 376.200928 40.026737 END IONS BEGIN IONS TITLE=CCMSLIB00016267000 PEPMASS=287.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levcromakalim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O INCHI=InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3 INCHIAUX=TVZCRIROJQEVOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267000 SCANS=3079 41.038937 48.113338 43.019039 346.176819 44.014282 72.929581 59.050179 439.198364 69.035393 196.065369 77.039612 155.012085 86.060669 2729.083984 86.06543 17.926252 104.05088 114.707245 105.071045 47.554974 116.051003 112.818031 126.128159 51.776409 129.069931 79.775253 132.044601 309.216187 132.052277 37.462952 144.044815 199.030807 147.119278 22.788158 160.07605 1604.602905 172.072205 44.114468 184.073441 191.969452 198.055283 36.38821 END IONS BEGIN IONS TITLE=CCMSLIB00016267001 PEPMASS=287.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161425 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OC(=O)c1c[nH]c2ccccc12)C1CCCCN1C INCHI=InChI=1S/C17H22N2O2/c1-12(16-9-5-6-10-19(16)2)21-17(20)14-11-18-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,16,18H,5-6,9-10H2,1-2H3 INCHIAUX=NGXAYDNHWQSDSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267001 SCANS=3080 26.380684 97.792053 42.029243 718.798889 44.044872 1227.785034 55.050842 1759.167969 56.046219 352.720978 58.061646 2048.116211 67.051285 1218.138428 68.046944 800.73468 69.067375 474.654572 70.062584 4010.470947 71.046486 62.361267 72.078285 787.980774 81.056412 117.742706 82.063629 951.076355 84.078934 1324.743652 85.050659 549.244568 89.037491 1216.389893 93.068642 369.674744 95.084373 2270.179199 96.079674 1763.836426 98.095451 8349.539062 98.102982 150.666885 110.095757 703.249268 111.103714 2993.251221 111.112457 51.21167 116.048805 8466.948242 118.066238 156.797333 124.112061 959.268555 126.092796 119.622284 126.114037 50.974545 126.127312 33944.917969 126.136742 306.695282 127.061218 15.182495 128.505188 41.618561 143.009216 139.854126 144.044006 28201.992188 144.063919 37.970825 144.137787 11452.558594 144.153824 114.855682 144.218536 82.631287 145.730087 17.319366 214.053009 116.489136 END IONS BEGIN IONS TITLE=CCMSLIB00016267002 PEPMASS=355.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iclaprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1 INCHI=InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) INCHIAUX=HWJPWWYTGBZDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267002 SCANS=3081 43.013248 81.790108 43.024014 358.174042 60.052143 1156.651123 67.050438 77.924492 68.034035 312.648621 79.051964 281.731873 81.042686 2698.522461 81.048584 73.072845 83.047112 225.90625 85.050087 279.03009 94.038979 121.193512 94.063843 91.10894 96.054939 171.780441 105.033257 177.254395 107.047813 142.414993 107.058205 154.557968 110.057991 1364.723145 111.056923 102.480377 115.053192 291.94281 117.066788 130.983475 119.049156 232.875793 123.06601 4885.992188 132.069153 88.348114 135.044067 66.56974 135.066559 178.793915 137.081284 234.061218 141.069626 452.142578 144.056946 91.813721 146.070023 289.804718 147.066208 393.473572 150.086121 139.658646 152.046356 137.40152 152.061188 147.295166 153.07019 818.106384 155.049545 100.443634 155.085236 381.61557 161.082016 246.744904 162.063019 76.143494 163.098801 165.855209 167.070114 507.869659 167.077179 72.667885 167.085831 101.602409 169.063324 359.227661 170.05899 169.863312 170.072647 592.210693 174.091034 188.644257 177.067703 75.084518 181.05069 153.909821 181.065063 457.44751 183.080505 240.468781 184.087372 1092.711304 187.070282 77.298141 189.087769 147.923309 189.11441 185.798462 190.061447 116.99939 194.07547 109.554993 196.094467 81.621872 197.058182 227.019241 197.068695 154.121429 198.068329 554.282715 198.089508 128.604202 200.102493 136.321854 201.042282 104.316719 201.090683 384.668427 204.077576 270.145355 207.103912 82.08947 211.075653 117.464249 212.082855 587.389771 213.0784 267.692535 213.090469 1696.217407 214.074692 87.719971 214.099258 564.951721 215.070374 603.486755 221.083252 64.940239 225.089157 188.347687 227.095062 165.347397 229.071609 77.58139 230.079803 310.264343 230.093704 954.068054 234.093491 107.977142 236.070053 102.455482 236.105988 133.70929 237.088867 79.602203 240.062836 101.121796 240.080856 179.47403 241.071869 213.849915 242.082001 468.787262 243.077621 127.472229 245.117935 1236.203979 246.077469 81.766785 249.080536 124.022255 252.063965 101.267517 252.101944 330.861694 252.125198 76.61071 254.081696 452.94931 255.08786 1021.785706 257.103302 136.274002 258.075775 261.363983 258.084503 115.454269 259.076233 93.779793 260.10257 107.090744 261.09729 504.411621 262.10553 85.244057 263.096832 631.187195 265.145721 160.342865 266.082245 218.252823 267.087311 243.898361 269.115356 134.500732 269.141479 196.584305 271.1026 83.89447 272.090027 717.337463 273.098602 1504.564575 275.11557 155.909225 275.124176 83.86219 277.133728 126.46151 280.094513 607.338318 280.123108 139.044968 281.10379 1052.657593 283.082825 139.960739 285.097931 657.907227 286.09494 126.979691 287.114258 1265.232544 293.106567 157.928757 293.135376 211.095291 294.110229 187.444626 294.147583 498.938141 295.081909 49.333378 295.120392 84.602974 296.128998 1140.142456 296.140808 118.939941 297.097931 453.152466 297.123474 96.061447 299.114136 765.952576 305.116943 171.732742 305.139801 124.151108 307.122437 259.417908 308.101196 156.291428 309.134735 142.4617 310.146698 156.754257 311.11319 511.9758 311.149994 626.222046 313.128815 277.283569 313.154114 351.497406 321.135956 935.088379 322.118103 209.554016 322.141632 1312.866577 324.120056 221.571335 325.129425 2735.882568 339.145294 3450.141113 355.176636 6398.418457 END IONS BEGIN IONS TITLE=CCMSLIB00016267003 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Danofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC2CC1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) INCHIAUX=QMLVECGLEOSESV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267003 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267003 SCANS=3082 38.009033 146.899414 42.028545 1097.112793 55.038483 70.731697 55.05014 138.009125 65.035461 111.234772 67.040077 84.335358 67.051147 605.685974 68.047066 1523.115845 69.066605 167.533493 70.063126 2812.997559 77.036377 372.009125 79.052742 566.012207 80.047852 1031.344482 81.055794 3072.301514 83.071838 169.676804 84.079086 1527.489746 94.06382 3565.475586 96.079437 7268.34375 127.054428 93.060974 147.048904 90.451225 147.060333 90.457314 154.064453 227.826263 162.05481 141.249985 163.043335 127.868927 173.06221 102.362808 174.070114 303.107666 178.053726 237.774414 186.063538 122.628067 189.046875 100.243896 199.043488 191.655518 202.054031 147.831146 202.064194 255.859741 203.074799 221.12001 215.06192 480.088287 218.086746 81.027443 219.093811 1002.969055 225.098328 211.103699 229.077072 782.042725 231.093307 1442.223389 237.101715 168.629395 241.079895 142.128036 245.108871 1662.446533 253.119858 232.830032 253.128067 193.230942 255.092545 97.582306 257.108978 2934.090088 271.08905 97.0 271.122864 1214.947998 281.108643 363.658478 283.123627 3617.395508 284.359924 42.914623 294.161072 489.699738 299.143616 92.073143 314.167694 2448.308594 321.142303 90.878052 327.114166 113.030487 340.145935 205.984787 358.157074 985.867432 END IONS BEGIN IONS TITLE=CCMSLIB00016267004 PEPMASS=285.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clofexamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)COc1ccc(Cl)cc1 INCHI=InChI=1S/C14H21ClN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18) INCHIAUX=UORGKWWJEQDTGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267004 SCANS=3083 42.00486 192.68103 42.028946 280.307373 43.012516 202.567963 44.044704 3275.306396 54.030216 92.545776 56.046089 1322.981201 57.053696 3446.881592 57.059513 297.493835 58.061798 800.903564 70.061745 56.562042 72.078354 1036.067749 72.087326 107.520332 74.094032 1899.075317 77.036613 2115.711182 78.04512 210.369141 84.042938 297.165527 85.050385 54483.839844 85.061539 663.201599 85.477623 34.35997 85.891541 43.432018 85.910469 27.505283 86.094795 6263.182129 86.105858 21.022161 86.264488 29.517178 95.048691 138.233826 100.110725 2449.90625 106.040726 224.029022 110.999176 600.364746 113.014267 1637.306396 120.07811 107.520332 125.015427 142.310486 129.011536 89.438606 129.101715 87.969337 131.072998 268.625214 139.004395 507.309814 140.025726 247.505646 141.009705 7778.118164 141.027298 26.978277 142.273224 12.717576 143.007202 248.628265 148.0755 207.316437 158.140884 166.821045 159.065811 104.162422 166.041336 382.829132 167.015015 76.257607 168.022354 193.695755 176.068329 265.84375 176.075104 115.555428 177.078049 507.735443 194.036896 399.999359 212.04715 16625.931641 212.063782 56.845493 212.948608 23.109884 213.040924 122.564796 213.251953 16.818026 285.137207 554.409851 END IONS BEGIN IONS TITLE=CCMSLIB00016267005 PEPMASS=300.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlordiazepoxide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1 INCHI=InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3 INCHIAUX=BUCORZSTKDOEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267005 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267005 SCANS=3084 42.029945 227.014938 56.045147 138.06366 57.041191 8121.897461 57.049675 41.322128 77.036049 571.61792 79.051636 133.522125 85.0495 971.090027 89.036903 1725.800537 104.048393 701.908569 105.031586 143.528198 105.043983 83.341225 110.998482 297.200043 124.007004 1268.888184 126.002327 93.112373 135.992416 190.399673 138.009354 382.49704 150.011032 78.277046 151.015701 119.525322 151.052277 71.606377 153.015137 78.025879 153.022064 72.041672 163.005142 827.026428 165.021683 1081.692749 165.069443 1872.397949 180.032532 73.584709 180.044754 1376.49646 181.015549 82.502426 191.075653 63.093487 192.081238 1199.833008 193.050171 121.161423 199.030045 93.794991 203.073044 96.016434 204.076004 109.735878 205.075653 62.567688 206.083023 272.119232 206.096771 63.789234 212.048462 205.029678 216.06752 86.759781 218.083603 112.302666 219.090866 138.996643 226.040131 219.897232 226.999878 111.247215 227.049927 25165.884766 227.064301 77.346237 228.070099 20.704655 231.069656 162.361191 238.042191 169.139069 240.043137 72.301483 241.052734 4333.093262 241.061356 108.38353 241.067673 165.676163 251.028854 50.958115 251.037033 333.096008 253.047852 254.73848 255.069183 2707.656738 256.063568 74.209015 257.068176 151.061691 266.060547 1015.325012 267.069275 105.119568 269.08551 1300.210327 282.068054 76.165619 282.079681 1592.143921 282.102325 20.25511 284.077179 232.387756 END IONS BEGIN IONS TITLE=CCMSLIB00016267006 PEPMASS=487.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SoRI-9409 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c2OC3c4c(cc(-c5ccc(Cl)cc5)cn4)CC4(O)C5Cc(c2C34CCN5CC2CC2)cc1 INCHI=InChI=1S/C29H27ClN2O3/c30-21-6-3-17(4-7-21)20-11-19-13-29(34)23-12-18-5-8-22(33)26-24(18)28(29,27(35-26)25(19)31-14-20)9-10-32(23)15-16-1-2-16/h3-8,11,14,16,23,27,33-34H,1-2,9-10,12-13,15H2 INCHIAUX=WRVDUHKCIPYGNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267006 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267006 SCANS=3085 38.015713 51.726871 53.037262 141.143616 55.052979 2889.793213 55.059311 142.016953 56.047997 130.196472 84.07917 81.68428 93.068428 48.711597 96.07991 15.813369 110.094681 175.624802 161.059601 833.990051 229.11055 51.765957 254.073517 106.737633 266.073059 46.923489 267.126099 84.886238 279.067413 32.176842 291.067352 136.925262 293.083344 115.769127 296.802887 29.219463 308.10849 93.748802 333.113647 317.77298 342.065735 160.466568 344.084839 159.310028 345.115479 79.909981 346.125366 387.708771 347.11026 67.441605 348.079498 43.442425 354.068756 59.216446 356.085571 46.926983 360.078186 201.301865 361.093262 76.37764 371.064667 68.458992 372.078552 3310.771729 374.093628 214.115021 381.080414 16.441202 384.080566 107.04364 385.115173 32.91151 386.093201 595.067566 388.106812 180.61084 388.114136 119.877251 396.116028 84.34272 398.082642 28.307468 398.09317 182.753662 398.098114 145.620621 398.12915 42.503628 400.093597 189.642441 400.108917 241.765106 402.110321 90.428612 402.127136 63.469738 404.105255 91.405838 408.11084 73.485222 411.091797 58.169907 411.104584 37.145866 412.108765 244.015244 414.109619 547.949158 414.122681 79.470245 415.119995 2984.796875 417.148468 76.706528 426.115631 68.825417 426.126648 472.238831 427.121857 597.250366 433.129852 85.270279 441.141327 258.595978 441.167053 22.615583 451.157715 47.962376 469.168335 12533.451172 469.200623 20.971373 469.260803 29.19359 469.269409 16.065866 470.230042 63.566395 470.753998 10.611935 487.17865 1200.694824 END IONS BEGIN IONS TITLE=CCMSLIB00016267007 PEPMASS=317.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162803 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cnccc2)c1 INCHI=InChI=1S/C17H17ClN2O2/c1-12(2)7-9-22-16-10-14(5-6-15(16)18)20-17(21)13-4-3-8-19-11-13/h3-8,10-11H,9H2,1-2H3,(H,20,21) INCHIAUX=UGYKANAXVZECPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267007 SCANS=3086 39.020676 35.59623 50.013687 61.735558 78.032845 804.901855 80.0485 491.669495 96.04155 39.620255 106.028168 1022.418335 106.199821 12.280887 220.03891 75.432442 222.029968 46.366127 247.027344 103.917618 249.041092 764.078918 END IONS BEGIN IONS TITLE=CCMSLIB00016267008 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Niometacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1cnccc1)c(C)c2CC(=O)O INCHI=InChI=1S/C18H16N2O4/c1-11-14(9-17(21)22)15-8-13(24-2)5-6-16(15)20(11)18(23)12-4-3-7-19-10-12/h3-8,10H,9H2,1-2H3,(H,21,22) INCHIAUX=DDQOEXWUZHRSOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267008 SCANS=3087 50.013687 38.149311 51.021595 1045.112671 53.03677 198.349335 78.03289 16881.599609 78.041748 256.499268 79.029251 39.56974 79.041084 5397.061523 79.045998 112.302467 80.055672 75.484795 105.04303 93.190857 106.028397 14401.511719 106.924034 16.468987 107.024498 101.890755 108.043961 3087.51709 130.065369 48.162243 131.072845 152.173721 132.044632 43.374496 158.057663 70.362114 159.069061 285.556274 172.075424 446.396179 174.091309 1778.929443 181.088287 37.050274 190.085831 598.729065 202.087128 124.026649 206.082336 24.579552 218.082382 492.647522 219.091629 71.478195 220.101273 100.684349 221.068863 76.763779 222.077011 178.193176 235.086121 2357.220703 237.104126 261.152618 247.089737 41.756004 248.091568 118.956718 249.103119 727.906555 250.074936 234.620682 251.080872 1119.03418 251.113007 27.17318 251.118423 187.169342 253.106873 59.134113 261.10376 122.751732 263.116547 174.925552 264.088379 359.352295 265.097229 1950.639526 265.114807 98.16494 266.096222 23.208616 267.078583 128.950882 278.103607 219.45105 278.113434 41.750431 279.076447 926.457825 279.113861 1187.95813 280.124268 54.570808 281.091583 78.642532 282.093781 72.54702 282.101196 481.805084 293.091278 1668.971313 294.104736 23.261091 295.071838 1534.514404 309.084167 583.606079 324.111633 56.693134 325.11853 439.912354 END IONS BEGIN IONS TITLE=CCMSLIB00016267009 PEPMASS=335.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-1482160 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1 INCHI=InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22) INCHIAUX=BJEMSIVBBUBXMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267009 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267009 SCANS=3088 38.01466 69.641029 41.03693 316.922455 42.03244 689.637817 68.048721 259.864868 69.032448 49.678078 70.058548 31.923256 70.064133 3032.793457 70.071678 69.74556 83.04879 19.075235 98.050278 13.678643 98.059326 16503.177734 98.068329 137.680603 98.846504 14.076572 99.056549 25.007318 99.077812 46.115696 113.058334 32.949028 143.006729 216.616272 155.029205 58.153702 158.031677 224.977615 165.114441 17.325972 193.002701 1055.920776 END IONS BEGIN IONS TITLE=CCMSLIB00016267010 PEPMASS=371.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162812 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)c1cc(C(=O)NCc2cccs2)c(OC)c(OC)c1 INCHI=InChI=1S/C15H18N2O5S2/c1-16-24(19,20)11-7-12(14(22-3)13(8-11)21-2)15(18)17-9-10-5-4-6-23-10/h4-8,16H,9H2,1-3H3,(H,17,18) INCHIAUX=FWQZLAKJNFYPBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267010 SCANS=3089 53.036964 450.956207 68.977417 63.858208 78.043007 46.952976 79.054031 17.928314 92.024994 194.102066 94.063057 59.531555 97.010101 18604.173828 97.021896 168.35704 97.4543 36.506599 98.079933 10.661863 99.005424 319.488831 105.032555 119.132843 107.01239 64.45871 121.029411 147.519455 122.034508 314.109985 122.059235 207.720718 181.050247 42.343739 183.984741 37.707008 215.023376 218.670624 244.097794 50.501961 258.043182 5923.049316 258.058929 98.606567 END IONS BEGIN IONS TITLE=CCMSLIB00016267011 PEPMASS=274.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-(1-butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one [CCS=170.511]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1 INCHI=InChI=1S/C16H23N3O/c1-2-3-10-18-11-8-13(9-12-18)19-15-7-5-4-6-14(15)17-16(19)20/h4-7,13H,2-3,8-12H2,1H3,(H,17,20) INCHIAUX=VMQJSWQUKLAPAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267011 SCANS=3090 37.008213 72.455513 38.016281 67.622849 39.024021 576.211121 41.039326 666.997864 42.034355 607.497009 44.050102 1381.453247 44.056339 83.577499 53.039825 314.072937 55.05484 6680.168945 55.061153 235.512726 55.805424 12.845766 56.049992 2686.376953 57.070232 1308.891235 65.038902 158.033936 67.04232 102.228409 67.054565 1347.637939 69.055565 130.655777 69.070427 759.481262 70.065575 3564.710449 71.085533 42.903168 72.082184 191.562317 80.050117 161.023163 82.065353 1117.911865 84.080856 3840.289062 84.091576 59.012573 86.096695 1413.415527 92.049706 156.399872 96.080917 2224.210938 98.080528 89.967651 98.096405 14581.344727 98.108757 251.625305 98.58886 12.393302 98.87429 21.369905 99.006477 18.378077 99.092598 17.235432 103.053452 153.207611 107.060524 296.546265 110.097649 71.474045 111.104446 642.180603 118.064369 34.188446 119.059898 91.141273 130.056 116.263641 130.065338 1156.367065 135.055527 1294.339111 138.127991 3849.380371 138.141815 172.383469 140.14328 19294.333984 140.154816 135.432983 140.162048 112.792046 140.923584 11.457388 141.255539 23.73106 141.65181 14.293232 145.076996 569.334839 145.085999 48.520245 147.056061 255.01416 157.053955 44.83115 158.04921 156.039062 173.061478 23.262632 173.071075 3558.321045 173.07991 131.828033 174.068314 49.259869 185.068192 52.355038 201.101425 4219.307129 201.115845 126.577614 201.148895 15.675807 272.176147 131.335785 274.191376 14526.223633 274.209198 60.566673 END IONS BEGIN IONS TITLE=CCMSLIB00016267012 PEPMASS=449.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TANZISERTIB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1 INCHI=InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29) INCHIAUX=IBGLGMOPHJQDJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267012 SCANS=3091 41.03997 155.914337 43.018627 246.16069 43.054947 454.340149 53.038063 257.508636 55.029755 105.956535 55.054779 596.862549 57.034355 242.29274 65.039757 190.677505 71.049583 1112.747803 77.039917 203.650269 79.054314 3014.492432 79.064278 70.950089 81.070412 10335.848633 81.07988 124.614616 81.086151 26.434839 82.040619 380.38623 84.056511 171.637711 97.050385 136.942993 107.036232 108.78141 109.050743 1710.840576 109.061401 74.487701 124.060982 649.578735 158.02179 83.790421 173.031372 122.074669 254.064499 94.613853 281.076447 13286.15625 281.106079 18.13665 319.090759 71.433884 321.107605 91.94104 351.022156 44.994316 351.117645 34104.042969 351.13913 167.086884 351.510803 58.135765 352.024811 22.05092 352.138916 46.768749 352.259125 19.238291 352.332825 13.534697 361.134857 302.564606 379.147736 2027.896118 380.164642 34.326401 431.178558 455.294464 449.190887 14727.339844 449.21463 147.748932 450.226685 121.114265 451.203278 71.047768 END IONS BEGIN IONS TITLE=CCMSLIB00016267013 PEPMASS=377.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc2c(cc1)SC(Cn1ccnc1)C2OCc1c(F)cccc1F INCHI=InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2 INCHIAUX=INJPEINGXBVKEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267013 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267013 SCANS=3092 51.006477 68.884094 69.045715 45.660046 77.039032 135.306732 79.020813 32.602997 101.019714 511.003326 107.028358 251.754471 123.061707 145.164978 126.904984 79.563332 126.952621 36.199913 126.985397 20.713814 127.021538 90.830208 127.035286 46171.351562 127.049187 449.600281 127.122818 11.251039 127.631805 12.753874 127.750458 18.96563 127.787743 16.815895 127.888054 23.21389 127.909653 12.01777 128.527817 27.140453 134.053711 63.007183 152.009964 40.422977 165.016342 77.090179 167.032181 420.901306 181.010483 80.835197 246.064224 200.659454 279.044495 882.249023 309.052307 92.505272 377.095825 120.802246 END IONS BEGIN IONS TITLE=CCMSLIB00016267014 PEPMASS=306.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bromantane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Brc1ccc(NC2C3CC4CC(C3)CC2C4)cc1 INCHI=InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2 INCHIAUX=LWJALJDRFBXHKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267014 SCANS=3093 39.02309 185.863937 41.039986 192.556442 55.054451 904.397034 65.039162 369.817719 67.05481 12524.748047 69.070412 2218.983398 69.079643 103.220406 77.039307 2183.018066 79.054581 8550.167969 79.066254 227.248947 81.069908 4124.398438 81.078346 167.73468 91.054474 2408.251465 93.057121 98.755112 93.070061 11679.400391 105.043159 85.276192 105.070107 376.240845 107.085289 6375.646973 107.096321 125.721046 135.116699 41412.75 135.131012 287.720245 171.97438 146.906097 306.085571 1408.436646 END IONS BEGIN IONS TITLE=CCMSLIB00016267015 PEPMASS=334.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rimeporide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C11H15N3O5S2/c1-6-4-8(20(2,16)17)9(21(3,18)19)5-7(6)10(15)14-11(12)13/h4-5H,1-3H3,(H4,12,13,14,15) INCHIAUX=GROMEQPXDKRRIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267015 SCANS=3094 44.979881 171.852051 53.039516 117.377304 55.019272 206.738556 61.040382 372.548737 62.99049 1432.897217 65.039284 649.366333 66.04673 3330.822754 66.054367 220.067902 77.038773 1100.467529 78.046791 1346.812744 78.984833 385.621521 82.04126 191.860672 90.047211 400.855774 91.054596 728.36499 93.034187 265.99881 94.041321 3438.726807 95.049522 4702.748047 97.01075 362.854645 103.055359 560.192383 104.062325 2884.850098 105.032768 263.305878 106.040878 1084.59021 107.04895 1376.063721 109.01075 2123.512939 111.027115 270.652252 111.042412 101.151665 117.033058 218.257721 120.057732 609.825989 121.027832 237.367508 122.024384 100.860664 122.036446 2042.602173 123.044334 9021.904297 123.054756 98.327988 125.007393 106.737373 132.057343 360.383453 134.036102 3293.386719 137.004639 496.892761 139.02243 158.195709 139.04007 150.172607 147.046417 139.311935 149.005798 946.175171 150.031891 218.772156 153.000244 116.069077 169.033463 113.109779 185.026901 781.848145 196.04158 177.942078 213.021423 18343.824219 213.030029 176.233078 214.049042 171.013123 214.089874 11.139335 228.074142 116.647354 247.011581 391.73703 274.020813 109.856949 275.003998 18797.597656 276.991577 73.204697 292.030243 1554.821655 END IONS BEGIN IONS TITLE=CCMSLIB00016267016 PEPMASS=296.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cgs-9896 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2c([nH]n1-c1ccc(Cl)cc1)c1ccccc1nc2 INCHI=InChI=1S/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h1-9,19H INCHIAUX=QCBUAKLOWCOUCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267016 SCANS=3095 98.999107 117.975922 104.050468 150.373032 111.001266 55.805027 116.050156 94.349487 125.015251 42.405796 128.049026 149.340912 129.045914 60.070652 129.057159 426.012054 168.055405 95.246101 169.062225 231.904343 232.086746 87.088104 233.094009 221.035965 260.081604 232.973495 261.09021 931.146362 296.058105 1309.34082 END IONS BEGIN IONS TITLE=CCMSLIB00016267017 PEPMASS=518.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CEP-32496 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(Oc3cccc(NC(=O)Nc4noc(C(C)(C)C(F)(F)F)c4)c3)ncnc2c1 INCHI=InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33) INCHIAUX=DKNUPRMJNUQNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267017 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267017 SCANS=3096 77.038895 64.219673 90.034477 84.726486 137.048111 141.589371 137.059891 492.850555 152.070724 193.941849 164.06955 837.291443 189.066544 295.078308 195.074127 303.454407 298.118622 2664.171143 309.073364 115.659485 324.097778 14979.941406 324.11676 120.54702 326.096039 183.09404 326.893127 24.93252 518.166138 858.971436 END IONS BEGIN IONS TITLE=CCMSLIB00016267018 PEPMASS=317.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Navoximod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1 INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2 INCHIAUX=YGACXVRLDHEXKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267018 SCANS=3097 43.021164 577.07196 51.025829 325.59021 53.042019 196.295502 55.020351 1113.802124 55.056602 2257.337402 57.035751 147.432358 65.040154 742.418152 67.055817 13580.87793 69.071999 434.0289 77.039642 7227.33252 78.050774 104.805367 79.054955 531.962402 81.070946 1970.736206 83.049988 208.594955 83.086555 219.928802 91.055031 5820.586426 93.070587 6889.680176 95.050888 83.799049 105.045143 450.860779 109.044815 351.426849 109.054459 87.966377 109.064301 58.46756 110.048958 129.565277 111.081474 1480.393066 115.054482 5898.304688 116.050102 95.601265 120.038895 96.966377 121.045052 3685.344971 128.049469 406.160217 129.047165 96.899132 133.045776 1352.05603 133.055191 101.867088 134.040512 2991.790283 135.06015 16165.613281 135.073242 207.877518 136.056107 223.594955 142.065277 2190.597656 145.044571 1994.777466 146.040451 371.617004 147.048004 2482.783691 147.060226 644.563721 148.055862 6017.277832 159.060852 81.832672 160.053329 181.866302 160.058685 162.269775 161.06369 3207.397949 161.074982 130.770172 162.057205 89.263458 162.071365 19318.525391 162.084778 172.53244 163.056198 238.363541 163.065994 834.165771 163.362152 24.299448 169.076187 316.657471 172.055038 1262.168579 173.062836 77.632515 174.058594 7051.083008 174.074249 376.493286 176.332901 18.866299 187.066971 1163.107544 188.076233 204.499603 189.017426 48.569218 189.046143 99.397156 189.082993 82725.03125 189.099045 772.889526 189.108704 71.06488 189.482559 74.265823 189.49118 23.932755 189.848297 43.0 189.94194 32.534016 189.982269 49.898342 190.183655 25.367481 190.209915 70.974854 190.253769 36.199368 190.525421 39.199368 190.653961 30.632519 191.062347 1291.255615 199.066437 315.168121 200.074554 181.300232 201.081207 465.275848 203.098404 318.457306 204.105057 194.204102 217.07666 226.596329 225.079666 106.333069 227.096451 71.799843 237.10878 142.763062 238.107117 164.530075 239.097031 169.633301 253.11438 298.075134 254.134079 117.734177 279.12912 203.695023 281.144623 3914.558105 299.155365 2998.441895 299.17099 67.100082 317.16626 4528.290527 END IONS BEGIN IONS TITLE=CCMSLIB00016267019 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=57796-25-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNc1nc(OC)c(C(=O)NCC2CCCN2CC)nc1Cl INCHI=InChI=1S/C15H24ClN5O2/c1-4-17-13-12(16)19-11(15(20-13)23-3)14(22)18-9-10-7-6-8-21(10)5-2/h10H,4-9H2,1-3H3,(H,17,20)(H,18,22) INCHIAUX=LKKUPGOLHLUYNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267019 SCANS=3098 41.042797 272.296051 42.037216 391.419373 42.041225 95.258347 54.035789 121.526222 55.056629 1909.137573 56.051731 3850.150879 57.072762 137.386505 58.067352 2490.075928 61.980751 90.185783 63.995632 99.542152 66.035828 387.303558 67.030525 947.323486 67.043076 29.181824 67.055084 575.5802 67.062706 64.577797 68.050804 1357.679199 69.009727 649.111694 69.071648 727.198608 70.06675 665.656616 73.980759 351.016541 75.001038 132.212585 79.03035 137.490707 82.065521 841.294739 84.044495 11.410237 84.081627 20391.568359 84.092751 211.652252 87.994659 326.169678 88.990601 173.854568 90.010651 454.535858 92.007668 74.593872 93.044998 6863.998047 93.052292 116.442848 93.057648 89.362312 94.043465 120.345253 94.057877 110.828163 95.061096 1217.689941 96.0811 66.141571 96.087791 68.170273 97.039948 1074.45459 97.076149 97.737938 97.088959 117.982315 98.097038 5644.461914 100.990768 3937.601562 102.010803 1078.309937 102.987167 249.190109 103.006531 581.191528 103.01963 194.624878 104.985054 229.14682 110.096527 1903.724487 112.09996 26.499859 112.112442 57198.222656 112.12561 404.095886 112.132851 18.845243 112.347191 44.929543 112.752007 50.299644 113.108337 36.002464 113.373833 16.837109 115.006226 80.81498 117.021065 490.27179 120.056091 2137.089355 120.064377 175.783066 121.063469 414.009583 127.086182 449.580688 128.00145 2209.385498 129.021774 3836.915527 129.139099 207.037918 129.997833 216.847168 130.018448 75.112228 131.019623 406.132751 133.017502 423.310638 155.118011 2620.90332 156.032013 5667.811035 156.042938 33.901127 156.497498 31.42466 156.849808 19.155128 157.030273 148.911911 158.029205 386.292419 174.042236 605.731934 186.042114 85.657509 213.054596 32.893581 214.03804 24534.898438 214.053772 146.610397 342.169617 5300.123047 342.189819 168.088623 343.159882 141.124741 END IONS BEGIN IONS TITLE=CCMSLIB00016267020 PEPMASS=447.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nicafenine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1 INCHI=InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30) INCHIAUX=XHMFPDMOPBXSDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267020 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267020 SCANS=3099 78.035141 1933.453125 106.029182 7985.0 144.045792 149.362961 149.071121 9171.873047 149.080505 212.945526 163.018478 115.877373 218.082123 58.393246 246.075287 125.83033 246.080948 93.567986 281.047913 25349.736328 281.069611 232.109314 282.644745 18.435293 282.890198 14.609706 299.058441 16390.482422 299.083069 132.890991 END IONS BEGIN IONS TITLE=CCMSLIB00016267021 PEPMASS=355.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-7325 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)cccc3F)cccc2c1N INCHI=InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25) INCHIAUX=KYDURMHFWXCKMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267021 SCANS=3100 55.014038 259.979492 71.025864 197.738647 99.022789 94.37542 105.042366 38.236588 125.040253 75.276619 142.053268 34.111523 165.068481 185.405502 170.051895 132.532303 172.041855 27.202929 184.053894 30.389357 186.069321 103.720917 191.060333 302.434357 193.076691 938.303223 194.059998 123.520943 196.054718 92.680923 197.062408 98.868629 197.080902 50.860497 198.047577 489.678009 198.060333 319.161102 200.056259 69.348701 201.059891 96.749733 206.048569 68.120506 209.051056 799.035278 210.058807 3378.425537 210.07106 207.751404 211.066956 739.386658 212.05101 16.030273 213.084198 645.438538 216.471176 22.706009 220.077087 10.091193 221.071381 1163.357056 223.06575 165.750092 224.052185 523.922913 225.062195 25.628775 226.054001 1745.416504 226.063782 59.052177 237.067642 34.45385 238.053223 840.871948 241.076797 2984.989258 241.08931 88.390945 243.101151 40.551365 252.054718 555.112732 255.078918 193.236191 263.072357 1127.886719 264.054932 128.624054 268.088043 3764.332275 269.092255 40.102573 270.106628 79.65638 275.09137 318.918091 276.077576 173.142319 279.065094 150.557068 295.099213 11487.399414 296.083008 17860.123047 296.444946 11.167534 296.937195 16.432392 297.111786 39.574673 297.516022 17.203878 298.56781 33.928169 320.128754 432.665894 323.116943 75.68589 323.130188 1998.158081 324.138519 240.574402 335.15033 158.351929 337.148071 391.253815 338.166779 46.387474 339.129883 100.879868 340.131317 186.074295 354.833344 48.11842 355.156616 22644.824219 355.176331 170.209427 517.527039 10.601921 END IONS BEGIN IONS TITLE=CCMSLIB00016267022 PEPMASS=469.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163441 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1 INCHI=InChI=1S/C24H28N4O4S/c1-3-7-21-12-13-22(27-33(31,32)17-19-8-5-4-6-9-19)24(30)28(21)16-23(29)26-15-20-11-10-18(2)25-14-20/h4-6,8-14,27H,3,7,15-17H2,1-2H3,(H,26,29) INCHIAUX=DLCLUCKWNGYHTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267022 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267022 SCANS=3101 65.035301 840.424255 77.035828 256.08136 79.051849 445.04483 91.052338 39224.644531 91.063667 300.074921 91.33786 47.249725 91.615196 15.339519 93.043694 25.982565 105.04364 303.829926 106.063812 4942.731445 106.076851 33.74287 107.625916 19.937191 108.068466 144.433762 108.079628 185.325241 110.058937 194.303925 116.048569 206.876999 118.062668 107.545097 119.059036 173.488541 120.084656 46.012978 121.075584 3506.229736 122.05928 191.062363 122.084984 134.016678 123.054321 1061.476074 123.09166 952.221252 133.075394 1944.389771 134.058929 438.743622 135.090408 534.151306 136.06311 1860.02356 137.083603 318.555481 137.105881 188.249619 149.070633 1588.164673 151.028168 17.457285 151.086838 10448.695312 151.097275 165.109467 151.112625 34.503506 151.763367 25.444099 152.069199 52.540157 153.10585 76.543724 161.07016 115.907173 162.078552 202.680298 163.049072 104.485016 163.087311 1281.068848 164.05632 115.868324 164.094498 2835.345459 177.064255 273.305908 181.042831 161.792633 191.082504 193.672775 192.089279 875.948425 197.120972 223.337387 208.111908 195.489761 211.123154 271.864014 213.102661 553.030029 223.12616 64.129257 225.138611 37.643375 226.118637 177.665543 239.052246 198.498734 241.13266 552.869934 242.141281 3418.609863 243.152771 92.987503 254.143997 85.083832 255.136337 30.324139 255.149384 2297.108887 256.146118 469.770477 256.170471 48.171844 271.133087 96.449593 283.143677 3898.451416 298.154541 10.42776 313.165131 73.311852 314.171326 256.522766 347.10733 2313.554932 348.105682 88.41906 405.229279 562.210022 469.188904 776.237427 469.249695 104.151382 END IONS BEGIN IONS TITLE=CCMSLIB00016267024 PEPMASS=454.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-333 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1 INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31) INCHIAUX=QEBYISWYMFIXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267024 SCANS=3103 43.011513 43.37669 97.063347 69.081627 107.085609 60.295441 111.043945 41.621372 123.044556 54.368626 123.079094 41.247913 140.034256 70.517326 149.129349 41.351234 163.049606 245.031082 191.053986 763.214844 202.048935 320.296661 203.053864 25692.333984 203.069717 380.983704 204.045105 156.228851 204.069092 163.238174 204.109512 15.285854 204.135544 16.427753 219.049408 549.059814 222.058365 81.170273 287.94458 85.098 287.956329 53.698414 288.044617 86175.117188 288.064117 1886.096558 288.274048 43.907513 288.537811 103.803482 288.548676 124.619659 288.762238 19.635183 288.801147 35.051239 288.982269 29.6187 288.998291 14.996276 289.014313 58.382492 289.146698 29.12261 289.278717 29.456221 289.520721 12.293523 289.55069 27.566322 289.77124 23.22201 290.003479 22.307487 END IONS BEGIN IONS TITLE=CCMSLIB00016267025 PEPMASS=278.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-Acetylprocainamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19) INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267025 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267025 SCANS=3104 39.015892 81.569336 44.043114 470.687897 65.034843 2328.626465 72.07769 401.756012 74.093987 513.21991 92.047462 8511.916016 92.73381 27.921036 93.031654 1015.186523 93.045845 84.893715 100.111206 1026.681763 110.060852 180.246262 111.043953 81.732452 119.786232 82.290375 119.970749 23.269623 120.043396 48975.234375 120.056755 550.695557 120.397766 16.888712 120.711113 12.164257 120.948959 18.540052 121.027344 7337.624512 121.038872 381.61792 122.10199 14.252794 162.05455 7358.299805 162.068192 52.412182 162.081375 36.001469 163.050156 134.343445 163.086594 6747.197266 163.097458 169.728683 164.070602 4887.722168 205.097015 29805.636719 205.112671 246.129913 206.204224 40.875191 208.014038 25.974035 END IONS BEGIN IONS TITLE=CCMSLIB00016267026 PEPMASS=322.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ampreloxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1 INCHI=InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2 INCHIAUX=TZIALEBTHQWNAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267026 SCANS=3105 39.015892 75.968689 41.032085 86.054649 42.026836 197.660156 43.035961 69.032166 44.043396 496.728699 53.034332 12.423988 55.613487 37.910721 56.044914 9151.973633 56.0522 87.565796 57.048294 128.27861 57.05883 155.078522 57.235287 16.581665 67.051186 56.833637 68.045898 1088.510254 68.051468 47.926956 70.062103 2331.928955 70.067406 109.083328 77.036209 134.621475 79.053291 94.141937 80.046295 80.37542 82.062653 1288.466553 82.071342 185.569687 84.07917 177.765823 91.052376 844.699829 104.061005 236.212448 105.068573 872.524719 115.053329 459.776428 115.061455 78.202682 117.069145 5493.944824 118.064041 188.593323 119.085403 72.360466 120.080055 1184.978394 127.053398 80.844475 128.06102 780.925232 129.069168 1163.750854 131.070602 60.254478 131.085556 2038.85498 132.079681 841.915649 141.072189 48.767292 142.076965 138.121887 143.085587 2650.851807 144.095642 54.940166 145.101303 460.353455 146.096375 302.392456 147.111679 44.842506 157.10141 151.212357 160.111847 2829.700684 160.126709 126.089035 174.128067 5016.824219 302.135315 49.432079 322.135681 91.655045 322.144928 69.579376 END IONS BEGIN IONS TITLE=CCMSLIB00016267027 PEPMASS=511.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atrasentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)C(=O)CN1CC(c2cc3c(cc2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1 INCHI=InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34) INCHIAUX=MOTJMGVDPWRKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267027 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267027 SCANS=3106 44.043747 207.582413 51.01717 90.533646 57.065952 224.745499 65.035515 134.34845 74.092911 126.215973 74.098366 102.877068 77.036255 136.450912 79.052742 218.632767 86.095291 144.651657 91.052353 7804.579102 91.060501 107.220383 91.068489 78.497681 92.046211 62.983982 103.052696 511.19696 105.069336 79.065811 107.047302 268.558807 107.056374 76.958969 115.053154 524.590088 117.057289 301.728241 117.069504 280.510651 118.035408 46.354668 118.063965 15202.829102 118.078224 88.855408 119.048241 5318.171875 119.057289 130.322571 121.029175 70.665779 121.063858 14881.59668 121.07798 31.605534 122.145851 18.284807 128.060974 120.255798 128.143265 567.711304 130.158539 2305.498779 130.165649 100.915764 131.04837 3015.42627 131.061798 89.481949 131.071548 144.937759 133.028992 80.652077 135.043396 6634.350098 135.080139 334.775787 142.064301 127.195763 142.160522 187.176559 143.049088 723.736755 144.056473 731.706787 145.027435 92.927711 145.057159 47.533146 146.059769 8362.53125 146.073563 189.594147 147.043594 208.222748 147.07988 3834.210938 147.093445 27.26462 148.051239 994.61615 149.023071 260.405975 159.045212 229.978317 159.080399 1060.063599 160.038132 120.455292 160.07579 73.677437 161.059692 1259.532227 163.061874 175.562943 163.07515 280.062073 170.063156 61.833603 172.039154 160.657394 172.052261 52.457539 173.059494 1253.285645 174.090698 127.625336 175.040527 201.89476 176.070724 14110.46582 176.083008 154.834305 185.058426 177.744446 187.039383 322.008148 187.060928 35.071861 187.181824 161.705719 188.069687 134.42662 188.107559 76.468941 190.050812 715.516785 191.070557 379.971313 198.054321 13.070217 199.178757 38.520172 200.070953 317.355377 202.086746 2104.407959 205.050827 188.370712 216.066422 112.399391 216.985184 12.060069 217.048141 308.424957 217.05574 65.527351 221.096207 130.801956 223.112457 74.235023 228.065979 168.078308 228.073334 71.814102 230.074173 98.907509 235.114197 131.068161 238.199921 68.152626 246.073853 94.925491 249.085876 182.261093 251.108337 138.733627 267.101624 1985.772705 277.08609 136.69017 279.101959 964.139893 279.117371 42.743336 281.117249 407.611938 289.088989 115.954498 293.119781 115.189857 307.094666 323.079865 308.12738 284.097229 310.143982 2880.835938 311.090668 277.012024 332.208282 63.736778 333.216583 934.00946 336.12265 5105.036133 337.136353 141.50351 354.132477 8273.972656 354.159058 84.245239 359.23288 1143.777588 364.111725 67.028091 365.120178 120.308922 465.271667 105.833931 511.280212 406.11084 END IONS BEGIN IONS TITLE=CCMSLIB00016267028 PEPMASS=266.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mirtazapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1 INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267028 SCANS=3107 72.081825 822.935669 92.050926 473.983612 103.054527 33.61795 115.055901 250.65448 116.046776 105.528793 167.073486 93.130959 195.090805 3799.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016267029 PEPMASS=470.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-072 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C INCHI=InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29) INCHIAUX=XMZSTQYSBYEENY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267029 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267029 SCANS=3108 57.070934 124.229088 106.066002 1190.218506 106.076706 55.261845 119.0728 252.615265 120.044731 34.910015 222.087997 36.395039 224.125885 40.037018 249.103882 29.102228 277.094147 44.355347 292.118835 134.285736 320.104584 71.428642 335.111969 30.130253 335.12558 432.351227 348.167511 24.57185 391.187805 156.968719 414.112091 104.408371 416.112335 39.741337 470.174225 183.468338 END IONS BEGIN IONS TITLE=CCMSLIB00016267030 PEPMASS=456.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL126463 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1 INCHI=InChI=1S/C25H33N3O5/c1-16(2)28(17(3)4)25(29)18-8-11-21(23(14-18)30-5)32-13-7-6-12-31-19-9-10-20-22(15-19)33-27-24(20)26/h8-11,14-17H,6-7,12-13H2,1-5H3,(H2,26,27) INCHIAUX=WSFOBNFSFIDIJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267030 SCANS=3109 43.05566 257.91217 55.055298 1176.13562 80.049995 187.820023 81.03463 178.128616 93.034164 239.356003 105.045135 266.502167 107.060005 247.833618 110.038353 302.385834 120.044006 128.19754 123.04464 116.09745 124.038414 97.132576 133.039734 961.206848 135.055893 1451.331177 136.039948 256.576355 148.03833 203.048721 151.038498 689.81604 151.051559 1089.536011 151.075394 114.917473 163.05043 6261.973145 163.072571 45.607555 205.097122 9749.902344 206.554016 35.377525 355.12973 425.733551 373.143341 143.020203 END IONS BEGIN IONS TITLE=CCMSLIB00016267031 PEPMASS=496.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Silodosin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33) INCHIAUX=PNCPYILNMDWPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267031 SCANS=3110 42.036015 118.019028 56.049866 73.624687 69.033401 113.844559 70.066177 1517.035767 79.054817 70.43718 119.070091 57.71653 121.029655 56.588009 144.083557 62.626743 157.087921 129.050629 159.103943 597.545166 170.095886 276.793579 172.077423 45.317966 172.112488 1661.199341 179.094589 68.502182 184.074921 55.25539 185.094681 38.341755 186.091858 279.910492 188.107346 110.524605 198.127487 294.944244 200.106812 3038.884277 201.101303 123.471176 211.100311 52.154617 217.146561 46.727962 218.150955 155.201157 226.123657 204.492706 244.13295 2224.680664 261.159515 9216.02832 262.103973 1805.099121 262.152374 23.288376 262.177246 110.765022 461.204773 2103.182861 479.214996 165.615662 496.247833 88.752724 END IONS BEGIN IONS TITLE=CCMSLIB00016267032 PEPMASS=566.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL790409 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29) INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267032 SCANS=3111 111.045464 51.52095 135.016403 44.910854 148.036774 22.143349 154.083878 100.756592 161.973282 20.668575 189.026077 20.82827 200.048538 59.345699 204.021286 41.999054 212.973572 61.533066 241.082855 24.282846 263.056641 22.785534 263.062592 269.695282 263.069244 57.594677 338.023346 17.050739 398.078552 27.460989 414.041992 10.171191 462.104462 71.902039 524.084412 64.179581 524.090088 85.294716 565.35498 10.540648 566.127563 33.055695 566.133484 234.297928 567.141296 44.380527 END IONS BEGIN IONS TITLE=CCMSLIB00016267033 PEPMASS=544.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL790409 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29) INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267033 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267033 SCANS=3112 43.019405 290.757812 44.051105 424.473785 55.018906 46.789627 57.034775 83.001343 59.051933 54.190971 61.011185 57.681858 70.029823 42.071213 83.049294 404.707916 85.01123 100.553909 85.029785 82.763924 90.055992 86.340759 93.071991 37.630302 95.049156 131.60141 96.044739 22.022776 100.077744 92.044411 103.054031 52.406445 106.004814 61.81609 110.060066 87.198669 111.044815 572.391357 112.039078 54.403706 113.034645 649.840637 121.064804 316.044128 124.078247 40.905041 127.018944 81.169403 129.055466 210.36528 139.99263 63.288273 145.031586 80.41021 167.04631 218.856247 183.020569 130.400452 184.013123 50.049915 200.046951 5112.452637 200.061722 42.804314 201.043488 26.441854 216.024368 523.475037 223.072113 51.117954 228.042587 365.121674 241.081894 824.630615 242.092117 79.701332 246.054688 37.670372 262.02652 79.234322 262.033539 12.062398 268.047302 29.832176 316.041199 49.775703 344.069519 45.206528 344.077515 31.132872 432.124237 55.925396 END IONS BEGIN IONS TITLE=CCMSLIB00016267034 PEPMASS=279.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JNJ-10191584 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C(=O)c2nc3c(cc(Cl)cc3)[nH]2)CC1 INCHI=InChI=1S/C13H15ClN4O/c1-17-4-6-18(7-5-17)13(19)12-15-10-3-2-9(14)8-11(10)16-12/h2-3,8H,4-7H2,1H3,(H,15,16) INCHIAUX=MOIWSUQWIOVGRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267034 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267034 SCANS=3113 42.033611 682.368713 58.065147 7544.310547 118.055855 11.351052 127.087357 4777.996582 179.036972 876.757263 222.043152 9692.56543 236.058701 9506.670898 END IONS BEGIN IONS TITLE=CCMSLIB00016267035 PEPMASS=379.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZINTEROL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Cc1ccccc1)NCC(O)c1cc(NS(C)(=O)=O)c(O)cc1 INCHI=InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3 INCHIAUX=XJBCFFLVLOPYBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267035 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267035 SCANS=3114 55.019146 116.637726 55.054466 1157.003418 60.044304 85.366974 65.039001 482.059204 68.050194 142.141617 77.038811 160.920547 78.0466 437.261078 79.041862 926.779175 81.057915 299.154144 82.029045 68.244736 90.979485 77.836937 90.989105 89.563751 91.013 18.412018 91.054337 77228.734375 91.065979 1180.144531 91.075966 27.46607 91.331223 159.943802 91.556396 43.489376 91.617287 25.23399 91.659859 17.160685 91.723656 34.203358 91.777184 26.130264 91.849419 24.188278 92.050934 117.385201 92.096199 25.352076 92.502495 57.272182 93.057442 133.191055 94.055161 155.711136 94.065109 2581.850342 95.060257 214.958771 95.078911 68.237869 96.044167 32.765415 104.049492 1847.370483 104.056419 47.271515 105.046082 92.159218 105.057465 13152.741211 105.069778 5324.296387 106.041344 1439.074585 107.06823 96.491508 108.044624 1343.462524 108.051979 71.574852 110.050591 80.270432 121.051506 241.069382 121.075813 2178.537842 122.035332 88.268974 122.060249 6389.266602 122.929497 35.367157 122.99247 35.255341 123.005852 22.837421 123.053162 111.846962 123.067574 34538.992188 123.993752 26.63431 124.100975 14.31683 132.044556 4090.642578 133.052139 5518.389648 133.066544 34.451378 133.075928 1666.514893 133.100815 4304.390137 133.86853 36.867451 134.052521 193.011551 134.069702 220.924988 134.084106 44.716213 135.054077 346.16037 139.061615 363.644836 149.070892 7470.14209 149.082779 82.736015 149.966003 36.537575 150.063812 69.645058 150.078796 47407.59375 150.088242 62.000244 150.094589 108.320717 150.195236 17.379421 150.203781 42.114471 150.660492 53.965649 150.92804 36.425407 150.964264 25.457972 151.099075 25.495243 168.089523 96.018463 186.019821 338.01004 212.037582 756.949341 228.866058 23.883133 229.005463 92.271034 229.063782 36734.675781 229.082596 144.317505 229.437286 14.206174 229.502274 10.071163 229.934509 38.616459 230.240845 35.479321 230.571136 15.241281 230.703018 37.63937 231.003708 20.416121 247.071121 204.231445 END IONS BEGIN IONS TITLE=CCMSLIB00016267036 PEPMASS=294.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fabesetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC2CCc3c(C)c4ccccc4n3C2=O)nc[nH]1 INCHI=InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20) INCHIAUX=AEKQMJRJRAHOAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267036 SCANS=3115 39.023289 59.833603 41.038673 67.725113 42.03397 439.380249 53.03862 194.386932 54.034206 1062.682861 54.04237 18.138741 55.019371 30.355278 65.03862 91.890007 66.034561 36.588459 67.05439 482.258972 68.049393 387.614838 77.038101 254.60878 80.049522 2815.524902 80.058632 98.141685 81.044769 248.525864 81.073006 64.467117 91.053986 351.084717 92.048851 39.443291 93.056732 436.66452 94.064972 3581.979736 94.074844 88.516594 94.552933 46.845531 94.731781 26.694609 95.060387 19238.199219 95.067703 124.101357 95.07196 175.089203 95.696533 14.13075 96.041618 19.854197 96.05661 59.562923 96.063339 81.945824 96.067909 3320.962891 96.644188 16.082409 104.04911 248.221451 106.061943 33.464916 107.05941 255.51445 108.079971 394.320465 109.073433 186.403656 110.060547 21.391665 115.055016 311.839722 117.056679 229.839203 117.07 516.889404 117.074028 64.286942 117.080925 55.89267 120.068756 362.167572 121.076065 5846.255371 121.090065 121.266991 121.154892 13.466424 122.060875 39.348293 123.090363 462.883209 127.054344 121.753532 128.048218 116.887077 129.056046 127.560165 129.069077 46.369503 131.073257 201.333145 131.085815 64.089966 135.086929 64.111427 135.091324 717.839539 137.070587 405.0448 143.072723 1134.683716 143.080856 57.475979 143.090424 42.809959 144.068527 76.165352 144.080765 7561.803223 144.091797 90.315048 144.097794 91.29686 145.063721 51.566414 146.09584 399.770691 149.050858 10.562278 149.070999 13545.035156 149.081345 50.73698 149.091217 33.422005 149.82756 15.382657 150.066223 85.560104 150.079773 32.163151 151.087082 24.502199 154.064957 66.60096 155.074905 38.183434 156.077911 22.586103 156.083801 51.482887 158.096619 1673.627686 158.102554 46.653614 163.0867 93.286186 167.070602 59.408539 169.086411 35.368877 170.095993 144.604187 180.080505 149.164703 181.087555 499.173096 182.102127 98.249268 184.112198 93.102753 185.084137 22.490099 198.089645 33.293983 199.099487 61.491718 200.106949 579.403015 212.107376 144.79071 250.119171 21.941216 261.127747 55.865227 266.164795 376.739685 276.147888 264.499023 279.135284 19.873911 294.135101 24.675846 294.147583 77.559509 294.159973 10891.490234 294.176392 99.284203 294.213867 20.047998 295.15387 25.95348 END IONS BEGIN IONS TITLE=CCMSLIB00016267037 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=butein [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cc(O)c(O)cc1)c1c(O)cc(O)cc1 INCHI=InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H INCHIAUX=AYMYWHCQALZEGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267037 SCANS=3116 53.03928 190.135712 63.023201 36.747524 68.997032 271.984894 77.039154 128.406219 79.054321 111.778778 81.03373 672.191528 89.038429 548.928589 107.047966 116.565971 109.027977 77.732704 109.032867 58.060677 117.033066 371.831573 135.043427 242.631424 137.023422 2152.695068 145.027893 272.58493 163.039658 492.909119 181.06459 68.282112 273.075348 61.125717 END IONS BEGIN IONS TITLE=CCMSLIB00016267038 PEPMASS=331.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mivotilate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1 INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15) INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267038 SCANS=3117 43.053841 212.894592 44.979366 260.266418 56.979427 1490.977661 68.997337 290.409546 70.029358 632.347961 70.995956 273.949493 71.991135 169.337158 73.010841 2989.307373 84.974121 33841.289062 84.984665 246.921005 85.985817 71.742737 86.005226 92.767441 86.96936 535.26001 88.021027 300.104889 98.007927 85.013855 112.968788 446.786407 113.016533 458.578278 114.000931 3959.598633 114.011597 81.105324 115.032516 5103.379395 128.948227 87.571701 128.964172 10620.356445 128.975021 42.168343 130.96199 27635.882812 130.975647 233.366058 131.612686 12.020446 132.957245 552.348816 140.931915 47.156696 140.97966 33.406334 141.011719 67439.023438 141.026306 443.18396 141.119217 25.734236 141.355881 56.577213 141.499298 10.47527 141.77626 43.391296 142.116104 34.621704 142.305664 31.734716 143.007523 700.486694 156.98967 55.527126 158.95723 1129.092041 174.951645 5899.066895 216.997223 759.591736 224.977783 240.87471 244.987015 80.694656 270.95401 41.01215 270.966217 3388.072021 270.985443 17.236729 271.973907 121.61795 288.973999 492.736969 288.981079 51.722244 END IONS BEGIN IONS TITLE=CCMSLIB00016267039 PEPMASS=427.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Garenoxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30) INCHIAUX=NJDRXTDGYFKORP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267039 SCANS=3118 38.015553 99.456139 41.038536 89.487106 55.017284 60.69474 61.04615 170.34111 67.053879 135.487 85.04557 200.003998 100.019402 105.97995 115.055656 300.385986 154.065002 153.296509 168.08284 69.40657 182.058945 292.123535 189.071136 159.328491 202.078461 354.614899 203.085693 388.552002 209.076523 130.276337 215.087814 40.114277 216.079712 92.47274 216.090805 91.211792 218.070953 226.710342 218.097595 102.792313 227.074707 78.592216 228.083054 301.006836 228.093536 94.106354 230.096024 367.080994 230.111298 143.752991 233.083923 246.363831 237.072037 180.253937 241.090988 263.563812 242.094315 283.098083 244.07399 547.297302 248.087982 331.199615 253.099945 71.142548 254.099121 195.171844 255.103485 363.484314 255.115372 80.953026 256.073975 303.512604 256.090332 60.26696 256.107239 408.362274 257.084106 1424.039062 258.092194 1583.484741 260.068939 316.765594 263.074005 113.333313 263.106354 65.316467 264.082184 258.016235 265.092743 137.873917 268.112854 140.427246 269.083313 348.441803 269.12085 265.86969 270.090576 1477.970093 270.12973 436.574066 272.106934 431.67038 273.077972 118.454979 274.086212 463.940674 274.111572 223.866287 274.119232 55.345364 277.08844 665.40802 280.112091 512.007874 281.109924 78.866508 282.092499 986.491821 283.098114 1805.67688 284.07016 135.768585 284.086884 164.445465 285.078339 2220.369629 286.0867 10562.771484 286.120758 59.196049 287.182007 29.236099 288.082153 154.991592 290.098969 764.76886 290.132965 369.392395 292.112976 401.726624 295.099396 243.493927 296.106384 781.432922 298.08725 602.967529 298.122375 7411.783691 298.140015 55.484676 299.082672 57.351994 300.116058 156.906799 302.101288 587.295715 303.120422 112.53656 304.076111 1122.546875 305.085144 7169.374512 311.098022 167.65477 311.111176 118.064957 312.065186 1028.195679 313.109863 100.8899 314.106903 161.379959 315.125336 450.118317 315.146271 80.261978 317.081238 68.58548 318.091797 1473.455322 318.128143 1648.521362 318.14325 93.213776 319.122253 51.682686 320.109955 231.491226 324.082397 295.157806 324.104462 133.754364 325.092438 145.921829 326.117218 6079.83252 328.128845 30.682829 331.066132 57.3452 331.078003 34.468208 332.071655 626.488708 338.098175 1862.804688 338.133667 128.814941 343.144775 651.594849 343.156982 118.862328 344.140686 75.125816 346.123779 5129.353516 350.085358 97.743553 364.07431 244.974365 365.123566 57.668762 366.1297 6764.877441 366.147675 43.119965 367.152832 100.177261 372.103821 660.802368 383.156738 452.741882 392.106262 65.194054 410.118317 1075.567627 410.143463 32.899036 427.149597 250.41507 END IONS BEGIN IONS TITLE=CCMSLIB00016267040 PEPMASS=606.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5P8VR47M4P [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3 INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267040 SCANS=3119 39.022945 36.226551 41.039078 48.421207 43.018223 122.921585 43.05455 24.940416 55.054104 48.088913 57.032227 46.476334 57.034294 186.57869 58.065331 119.394569 65.039246 53.122364 67.05439 2163.905029 67.066216 25.234079 69.032814 45.65395 69.069885 295.562988 71.013206 58.34029 71.048958 287.416809 71.058464 22.856802 74.06012 463.034576 81.069672 28.860451 83.048492 41.03035 83.086998 44.272572 84.080536 27.417788 85.028397 21.720276 85.065437 116.700699 86.031723 26.675077 93.070015 42.701344 95.036835 30.890676 95.048996 7086.884766 95.059662 62.284523 95.085388 69.073174 96.065529 25.653811 96.089767 17.246456 97.064873 302.628204 99.080994 41.129578 100.077271 33.786251 107.084961 60.100758 109.06382 44.319 109.100548 139.628662 109.105217 16.696667 111.081612 29.031071 111.11657 34.160294 112.975952 18.003115 113.025543 20.230461 113.047096 16.271301 113.05957 22551.603516 113.071381 170.51886 113.077988 18.789728 113.143776 15.495775 113.815125 27.054747 119.084625 28.453978 121.097488 19.71063 121.101425 344.105804 123.08007 149.713547 123.116188 50.837872 124.122276 14.325998 125.095879 83.507706 126.091591 291.723114 127.074371 53.218773 127.113327 30.673851 135.080933 28.334305 135.117874 32.840664 137.096115 133.939682 139.075073 15.47563 139.112427 103.998444 141.054916 29.63534 144.102371 458.531036 149.097351 16.796009 149.130997 29.833241 151.075165 73.054329 151.111618 27.304668 151.148193 78.489754 151.15506 23.434793 152.150604 20.834557 153.091965 29.498215 155.106247 37.984764 161.134628 52.70097 165.086288 19.590115 165.127594 25.55398 167.142822 53.468266 168.100128 15.501304 169.086136 15.497468 169.159134 32.315453 169.164719 17.766964 177.127701 30.821482 183.101822 34.439053 186.112549 3966.883789 186.134308 26.515987 195.139069 100.697876 197.156067 15.426678 207.171661 51.094917 213.146423 23.812626 217.160248 20.982948 221.115128 14.108519 223.131729 70.863129 225.183334 73.627098 226.187469 39.503128 241.143814 34.628784 247.205078 27.633671 253.174835 14.890324 253.181 17.095583 259.152618 25.971304 265.207733 45.94561 265.213776 72.656227 265.219574 29.383547 266.219879 18.8111 279.158447 16.200424 291.191986 14.160118 291.196045 38.255646 309.207184 70.71888 331.230743 40.282139 349.236389 36.428844 628.368164 95.235489 629.369995 14.43279 END IONS BEGIN IONS TITLE=CCMSLIB00016267041 PEPMASS=628.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5P8VR47M4P [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3 INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267041 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267041 SCANS=3120 67.054398 60.371517 95.05024 104.972076 113.06057 449.292358 144.101715 51.61879 151.073547 63.882664 186.113358 55.877602 425.257721 61.633404 484.250183 129.917862 566.358887 15.951257 610.357666 31.589806 628.311218 36.184277 628.36676 3069.967529 630.391418 47.308231 END IONS BEGIN IONS TITLE=CCMSLIB00016267042 PEPMASS=499.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Teludipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C INCHI=InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3 INCHIAUX=DKLVJXTUCNPMDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267042 SCANS=3121 42.035389 83.549362 43.041477 57.100574 44.050251 277.676483 46.065514 44.914005 55.018101 173.175461 56.049492 86.145088 57.070023 178.917892 58.065357 2730.397705 70.065201 157.674332 72.044525 324.134766 82.065514 107.210121 83.011833 44.320766 91.055275 58.061283 102.053658 41.160721 109.051796 88.995972 109.075287 102.193398 121.052551 58.526867 123.059021 47.466763 123.091446 202.826645 124.038658 240.197906 124.098778 361.475281 126.055244 110.047508 131.04982 268.406372 144.100571 67.166359 150.055542 81.454918 151.086899 494.960236 152.061951 99.318748 153.068787 86.487885 155.086243 104.925003 162.078979 88.929367 165.069351 128.467606 166.048981 67.438972 167.084259 181.398727 169.09816 270.864014 181.0896 127.047569 182.102936 93.412254 191.085846 93.026108 193.065842 227.758606 193.08609 103.014099 193.097961 125.49382 194.096848 293.779022 197.127899 806.349548 206.09877 141.952911 208.115158 154.237488 218.094696 82.580635 220.07576 217.148376 220.109299 45.710209 222.078629 93.292007 222.091888 211.221298 222.125305 104.224518 223.074448 108.478477 234.091843 613.65979 236.072586 426.904663 236.105774 151.099838 236.142853 59.273647 237.139191 124.889359 238.086914 344.236542 242.12117 60.680328 249.124588 120.773705 250.086899 160.010071 250.108383 88.434731 252.102478 324.076416 260.067322 137.380051 262.086212 1597.232056 263.119995 62.53537 265.133118 301.252838 266.118622 634.222107 267.134369 43.995502 278.081207 3108.85376 278.111023 31.842125 280.098389 741.484985 280.125214 134.562851 280.132874 296.302338 280.154419 51.000019 288.066559 375.299866 291.08728 49.851963 292.120422 81.622574 292.135956 59.346664 295.140686 130.015366 295.16507 412.048889 296.126495 103.267441 305.127838 262.014435 306.075989 2893.770508 306.112762 150.239227 307.131744 49.015747 307.143463 291.810608 308.127686 991.154846 311.159149 44.691784 311.174408 1673.104492 323.139404 426.568634 324.089325 363.400024 324.123657 289.13089 334.105347 922.456665 336.119965 142.730606 351.119843 74.606979 351.133209 2091.211914 352.119232 2132.440918 353.171967 47.59306 353.185394 1442.541138 356.147034 49.010807 365.144653 66.553551 369.144287 525.547607 369.159363 82.868233 369.184174 672.629639 370.139923 105.032898 379.165497 2013.07373 380.148254 614.462585 397.175415 21180.783203 397.195587 244.585297 398.726196 20.995758 398.976135 17.066519 399.232513 70.79184 425.20694 2041.666748 443.21756 1069.323486 453.233185 52.351707 END IONS BEGIN IONS TITLE=CCMSLIB00016267043 PEPMASS=434.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=121083-05-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(Cn2c3c(CCCC3CC(=O)O)c3c2c(F)cc(F)c3)cc1 INCHI=InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27) INCHIAUX=GMJWAIMJHBTYPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267043 SCANS=3122 107.049072 3944.999512 107.058624 332.273804 179.054642 168.454285 192.063599 217.526474 204.056885 29.232248 206.079437 1256.362427 219.086517 81.356209 247.079498 173.873672 265.090057 1105.793091 374.102234 1913.088989 END IONS BEGIN IONS TITLE=CCMSLIB00016267044 PEPMASS=296.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TALOPRAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21 INCHI=InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3 INCHIAUX=LJBBMCNHIUJBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267044 SCANS=3123 43.047119 76.637527 44.042507 1472.728516 55.049484 93.066757 65.035118 757.087952 65.044556 12.341624 69.066353 123.541496 70.061546 338.563416 77.036079 740.47998 79.05162 1247.080322 89.038483 74.781998 91.052284 22212.960938 91.064209 192.860703 91.106972 13.452194 91.187019 28.714252 91.605438 11.185087 91.986176 17.422194 103.053192 870.773987 105.032051 173.481766 105.068886 8142.27002 106.025108 24.747467 106.058678 17.06929 115.053535 2730.968262 117.068878 3893.326416 119.084938 580.281067 127.053406 792.51062 128.061432 4186.970703 129.063309 68.400475 129.083603 38.178627 131.085678 2273.542969 141.069595 1493.184448 143.073792 79.428062 143.085663 6871.670898 145.065292 256.455658 145.103271 54.684635 146.096344 100.423592 147.080002 124.868332 153.070007 340.600983 154.076721 867.512573 155.061325 129.63736 155.095123 24.626577 158.095932 89.442856 165.069931 196.663223 168.091415 42.910252 169.101501 2694.682129 169.1129 39.490223 178.078247 382.928528 179.08522 400.29599 189.071045 135.052383 190.082916 78.90107 191.08606 1907.920532 202.07811 332.551758 203.084976 959.501892 203.091309 66.167885 205.101227 6121.070312 205.125626 89.602417 205.189087 18.058369 208.092499 40.174156 215.084869 219.653366 217.099792 1028.924561 218.109726 1722.892334 219.116714 3776.02832 221.131668 189.935684 223.112488 160.164352 231.115234 171.361908 232.125275 1574.361938 235.145569 48.627911 245.132782 35.152737 247.140167 106.231918 247.148087 1899.236572 265.15564 37.537136 278.190338 1034.948608 296.197723 145.470078 END IONS BEGIN IONS TITLE=CCMSLIB00016267045 PEPMASS=496.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rec 15/2615 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)COc4c(C(C)C)cccc4OC)CC3)nc2c1 INCHI=InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29) INCHIAUX=ZZMFJJDBKSYGRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267045 SCANS=3124 85.077438 52.289074 164.08287 121.295731 165.094421 58.665058 179.106216 126.659027 191.080933 109.034966 205.072266 169.904816 205.083679 37.542934 217.071365 23.078074 218.07933 28.836172 220.095871 705.110535 233.103348 11859.216797 233.120392 89.129417 234.136353 67.820946 234.217148 10.79792 245.103378 1517.374756 246.110214 2490.677246 247.11467 47.054733 263.112183 155.461594 263.116577 46.324425 263.122559 37.963421 274.134003 87.50634 287.138794 72.5037 288.145508 450.846375 290.15448 293.020355 290.161957 743.497253 302.164978 49.243576 316.141571 399.80658 330.147675 20.176655 330.156586 65.922577 452.190369 43.9259 454.208008 156.472305 454.233704 42.525272 481.230896 41.43412 496.255768 5167.864258 END IONS BEGIN IONS TITLE=CCMSLIB00016267046 PEPMASS=352.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lomefloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21 INCHI=InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) INCHIAUX=ZEKZLJVOYLTDKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267046 SCANS=3125 44.042362 6873.171875 56.044552 1100.926392 58.060566 2020.871826 70.062675 1445.504761 84.078323 2910.483154 141.044617 145.631531 147.046738 102.963486 150.055176 194.88652 153.038132 494.392334 181.0336 1038.547607 181.055542 263.947205 184.061523 48.906849 187.065781 530.448975 188.046173 56.348133 189.079224 114.056641 194.06517 3179.666504 195.038254 219.505478 195.049454 2748.284912 195.080902 90.67614 202.054062 900.245178 203.061127 1917.422852 203.095566 77.502075 206.044891 123.190247 208.081924 1516.829102 209.061386 515.453125 215.062363 359.364105 217.077637 836.125305 219.095276 157.793762 222.059219 1163.653687 223.067673 3307.01416 223.076645 626.814697 225.083313 1669.123779 230.088882 85.983818 231.093262 622.197937 233.107651 78.291496 235.068054 402.947113 236.075394 1239.356812 237.082748 9623.201172 245.111389 96.684235 246.103638 585.197937 249.08197 78.73278 251.09906 8353.357422 252.095947 203.644394 257.097961 178.562653 259.110077 189.943665 262.091187 580.922607 265.114502 32710.738281 265.134613 135.530289 268.145416 220.501877 279.122498 191.066208 288.150452 2236.160156 291.094086 2249.841064 291.129395 1472.776001 306.139709 1015.980042 308.156525 4589.368652 309.106903 192.089005 314.131989 177.987762 END IONS BEGIN IONS TITLE=CCMSLIB00016267047 PEPMASS=339.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brodimoprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br INCHI=InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18) INCHIAUX=BFCRRLMMHNLSCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267047 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267047 SCANS=3126 43.021004 300.228668 60.051563 98.761719 68.033646 132.666031 77.035606 255.116821 79.051132 103.810532 81.042305 5252.397461 81.052666 63.562645 89.036087 118.568413 91.052956 485.36087 96.052864 183.509995 104.051971 115.435432 105.031548 303.820129 106.038261 450.005768 110.057335 547.798218 120.056305 469.946564 123.066269 10043.549805 124.254265 24.2402 131.059067 234.630661 132.068344 556.159851 133.055786 98.195236 133.845734 31.05073 134.057831 532.684082 135.04631 128.367416 143.058945 71.855499 147.067734 139.660263 148.073837 341.466949 149.082199 1324.454712 149.095535 102.283241 150.067108 112.337814 156.056259 160.677551 157.063599 308.823975 159.065521 477.601074 161.081314 520.542664 168.962433 121.752113 173.082581 1608.499634 174.104965 90.669868 176.069382 75.525368 183.067276 145.43927 183.949677 239.351257 184.050369 107.468872 185.058441 144.720596 185.081955 482.762817 186.055359 216.352295 199.099274 100.714836 200.081497 93.42775 201.077667 1900.498413 201.092651 35.755959 212.067902 314.509216 214.093781 83.527283 215.09227 333.347412 215.961029 41.855495 228.985474 4365.008301 229.073593 602.041809 230.079849 2073.176514 230.984665 849.024963 245.10257 6494.435547 246.233704 31.05073 259.118378 1187.863037 261.521271 21.7598 264.974274 136.166611 281.003326 2482.192383 281.017487 135.842941 281.994019 154.005768 283.00058 1268.855835 294.010132 133.253647 295.018677 145.390472 305.984253 53.958878 306.99646 349.829224 307.016022 68.191391 308.99826 3206.577881 310.996216 668.150818 323.013824 1411.353516 324.021576 9621.814453 324.039215 87.769409 325.01825 684.510986 326.019562 2518.283691 339.044952 20792.511719 339.090851 58.515759 341.043121 5223.005859 342.044983 42.32629 END IONS BEGIN IONS TITLE=CCMSLIB00016267048 PEPMASS=529.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ibutamoren [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33) INCHIAUX=UMUPQWIGCOZEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267048 SCANS=3127 39.014519 92.098404 42.026741 64.469032 43.032917 47.275642 58.060291 18478.443359 58.068668 69.4543 58.580154 13.031314 58.96553 19.412497 59.068371 53.650291 60.039803 189.083893 65.035431 390.272522 72.076851 80.551682 82.062813 471.775116 91.04464 76.092873 91.05249 49767.507812 91.064156 503.319427 91.329605 61.55072 91.335564 26.361158 91.683937 27.647074 91.692131 20.383831 91.735298 21.853779 91.92495 13.7321 92.01033 23.166056 92.096817 12.448365 92.144249 14.547288 96.080086 67.09317 99.09063 881.27356 100.074707 1487.571533 115.084999 170.9207 120.079597 155.040741 127.08699 277.394714 128.069458 54.502071 129.101181 197.983948 130.066299 167.283493 131.072708 5059.145508 132.073685 107.317421 133.065582 220.133011 143.072723 615.841064 143.081604 141.932526 145.095673 140.76593 148.076935 140.711349 148.112015 5402.808594 149.084213 39.458313 150.091309 4480.1875 150.109375 136.284775 160.099396 187.101578 173.095749 56.19952 178.088516 50.932285 188.13118 3296.473389 188.139969 121.619034 188.148529 123.555893 189.138916 88.760307 190.122757 2478.657471 206.080963 87.111137 217.132004 165.300354 221.121292 78.309975 233.121002 186.035934 234.124161 59.248844 235.144119 6734.839355 235.163742 71.874405 263.138763 957.604309 265.06778 44.423092 265.098724 50.802792 267.116364 14528.548828 267.137543 80.04464 269.110535 349.51297 278.17749 58.084068 293.093292 69.457207 336.135162 290.516968 336.140869 26.077082 337.153778 41.777817 338.134125 52.199631 355.153503 29.76305 357.163361 502.215179 365.210358 418.990753 427.189392 50.588058 444.194244 3834.838379 444.220642 22.360956 445.186707 142.222 445.19574 62.342491 450.263672 119.022118 796.834045 15.915839 1126.891602 12.237484 END IONS BEGIN IONS TITLE=CCMSLIB00016267049 PEPMASS=551.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ibutamoren [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33) INCHIAUX=UMUPQWIGCOZEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267049 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267049 SCANS=3128 151.086243 111.107231 176.031265 214.3022 228.062515 36.320339 414.177704 345.501404 472.24411 788.275818 551.232361 607.334229 END IONS BEGIN IONS TITLE=CCMSLIB00016267050 PEPMASS=367.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine [CCS=192.307]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3c(cc(F)cc3)Nc3c2c2ccccc2s3)CC1 INCHI=InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3 INCHIAUX=ILMHNKKMKWQVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267050 SCANS=3129 41.030788 45.555687 42.026222 3256.851807 42.033707 84.620087 43.047272 73.994606 44.041698 68.130905 44.972343 162.275803 54.028706 50.543465 55.049023 200.473923 55.462189 37.67012 56.044357 847.035889 58.060326 3623.77832 58.066582 74.192505 67.03801 300.006805 68.976372 58.022758 69.054489 355.110657 70.061989 803.146729 72.077682 680.46991 82.055443 60.356968 82.06279 2349.155273 83.026558 206.843155 83.05751 248.841156 83.071175 43.048019 84.078499 14272.651367 84.089157 142.330063 85.073662 354.286346 91.052902 202.32988 97.074394 477.61264 97.083138 42.452904 99.089699 143.749481 102.044991 33.532429 105.068039 142.953827 108.023415 650.804443 110.039536 691.05011 115.053299 1330.780151 115.062019 117.599785 116.054932 49.657116 117.068298 95.961502 121.009438 496.18988 122.039886 226.288376 123.024963 285.64444 125.051636 182.189224 128.061417 863.739319 130.069061 76.719543 134.017731 681.675171 134.040085 82.683815 135.025574 836.468323 135.036026 756.353699 135.047348 535.699585 137.02182 37.435963 137.059082 34.549026 142.065765 76.570053 146.019333 41.050194 147.026489 1562.028198 147.034454 371.456268 148.020813 150.301361 149.042145 357.911072 149.05127 1827.254639 149.064606 66.873039 150.046326 1059.761963 151.060623 47.24992 151.066452 167.461197 152.061768 296.669769 156.054657 76.897514 157.047134 34.610615 159.026306 521.230713 160.021301 182.59375 161.03949 73.940765 161.042938 894.94104 161.049942 151.041443 161.408112 37.921379 162.054077 98.101601 163.065842 103.644783 164.062225 74.970924 172.021179 143.391479 174.037949 68.887306 174.046295 262.513428 175.067169 106.657082 176.061905 3560.248047 176.068649 91.529305 176.073517 61.510674 177.060593 70.294006 180.055801 67.616951 188.062546 63.892326 189.047318 35.953785 200.061615 80.354897 202.075821 44.820957 204.093246 82.496864 217.088226 55.734791 224.07489 74.119835 233.11998 36.478172 242.039841 92.171944 254.044113 53.1735 257.049072 54.232525 264.093323 77.90464 268.04953 160.921066 269.05481 1005.571899 270.051147 114.077324 276.095367 74.929245 280.04834 58.579082 281.046112 65.952072 281.05603 285.634155 282.045441 65.804596 282.054138 53.114922 283.053894 76.968781 283.065216 99.591179 284.064758 2046.349854 284.083252 62.875301 290.074188 42.436665 293.054047 243.728302 293.057892 89.858604 294.049286 345.321869 296.064545 775.967651 307.067535 37.318745 308.055023 68.363029 308.065521 302.064392 310.063416 44.351196 310.080658 23343.212891 310.10321 150.702194 311.127045 37.370537 312.075989 223.187714 312.0802 166.673233 312.092682 50.152519 322.080353 141.680298 324.092926 208.810364 324.098053 58.451622 334.080414 35.665749 336.086182 49.022621 336.095886 1865.702026 337.107452 46.051044 338.091858 128.326263 350.112274 35.242992 357.058594 32.918598 365.123444 648.726257 367.109344 90.642967 367.138641 17714.833984 367.15976 89.947502 367.186035 44.82925 369.151459 52.187508 END IONS BEGIN IONS TITLE=CCMSLIB00016267051 PEPMASS=340.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-Deces [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCC=CC(=O)NCCSCCC1CCCCC1 INCHI=InChI=1S/C20H37NOS/c1-2-3-4-5-6-7-11-14-20(22)21-16-18-23-17-15-19-12-9-8-10-13-19/h11,14,19H,2-10,12-13,15-18H2,1H3,(H,21,22) INCHIAUX=VBASXFRSUKLSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267051 SCANS=3130 39.01482 649.61322 41.030449 708.00531 44.042862 190.624283 55.012646 6591.660156 55.029655 55.59634 55.049076 3940.19165 57.029472 77.99807 57.065174 415.919556 61.005634 396.71579 67.050446 897.377625 69.066414 9958.702148 77.03569 231.811172 79.051872 687.141602 83.083504 1482.170532 91.051491 167.777451 93.069771 455.882355 97.063606 509.948944 98.0588 2618.111572 98.073189 103.422447 107.085411 90.970139 111.066597 846.953918 111.079681 104.218689 111.116791 1063.885376 153.127228 473.902222 171.120193 2496.070068 196.169861 6225.446777 END IONS BEGIN IONS TITLE=CCMSLIB00016267052 PEPMASS=293.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DIMETHINDENE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1 INCHI=InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3 INCHIAUX=MVMQESMQSYOVGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267052 SCANS=3131 58.064934 951.583923 78.033829 522.363098 93.057137 66.178429 106.065132 2428.995361 106.075691 70.040207 128.061615 109.178169 129.070007 217.725479 141.069519 102.410942 143.085999 92.837616 186.127716 34.951023 204.080231 60.351685 218.099442 60.950459 222.128067 108.178055 232.113113 152.46727 248.143005 1398.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016267053 PEPMASS=310.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUPERLAPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3c(ccc(F)c3)Cc3ccccc23)CC1 INCHI=InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3 INCHIAUX=OBWGMKKHCLHVIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267053 SCANS=3132 42.034115 717.44696 43.041451 84.168777 56.049706 155.725021 58.065159 1309.730957 68.048759 55.522842 69.057861 72.20726 70.065506 155.162018 72.081284 129.113876 82.06543 122.300133 83.029099 74.502533 84.080551 2736.660156 84.087914 56.384556 85.076553 221.994431 91.054123 41.153793 98.086586 91.564003 103.054352 93.013344 109.044479 141.563095 115.055771 34.684647 116.049065 305.42865 123.061592 53.604294 130.067062 57.014278 135.048508 354.227051 150.070511 26.99033 170.054047 254.655609 183.060608 1320.734619 184.057068 207.789413 190.065338 1649.161133 195.047958 96.495377 196.069687 164.021286 197.075912 314.363159 204.08136 188.130997 208.055801 696.386902 210.071136 6976.07959 210.092606 41.949375 212.088623 181.652649 224.086227 233.576935 236.086548 24.297976 252.104935 31.52392 253.004486 52.089958 253.113434 28023.125 253.134369 224.06279 253.16127 17.310221 254.694641 17.531511 254.719711 14.90553 254.804947 14.083088 255.05571 14.043343 255.113693 31.126007 279.128998 4907.632812 310.171753 2653.466309 311.182373 32.895695 END IONS BEGIN IONS TITLE=CCMSLIB00016267054 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vinburnine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3 INCHIAUX=WYJAPUKIYAZSEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267054 SCANS=3133 41.039776 144.463699 42.033428 239.193893 44.049938 1412.745483 55.017971 75.919266 55.041153 232.387711 55.054184 560.106934 65.039963 140.171494 67.054337 1490.703613 68.049522 647.350403 69.069611 196.356476 70.064964 2179.851074 77.038857 434.844238 79.054008 815.404358 80.049614 459.770813 81.033943 212.619217 81.069527 459.689453 82.065254 563.372009 83.049706 414.588989 83.072182 788.380737 84.60321 19.974411 91.05394 496.520782 91.065056 85.018883 93.057968 192.706161 93.069801 705.165466 94.077682 46.437519 95.048943 263.255615 95.084625 1103.893799 95.092422 186.206863 98.096542 479.629517 105.056419 20.155142 105.069641 544.413025 106.063995 148.622437 107.085396 617.983459 108.080673 225.984085 109.088715 251.807678 111.081375 319.381439 112.111694 154.73909 115.054237 168.789673 117.056961 156.71315 117.069038 312.35553 121.063148 67.128395 122.059204 110.903534 122.096542 359.657928 123.080414 237.500031 124.075562 647.038269 124.112564 639.199951 129.069824 267.405945 130.064529 769.747314 132.080917 668.477051 133.065186 146.163101 134.096481 391.526642 135.079865 36.525475 138.092392 129.751678 142.06662 139.960175 144.080276 1899.232178 146.096375 226.984009 150.090591 769.828979 152.107193 862.257996 154.064819 192.03981 156.080536 205.341721 158.058777 71.85981 158.096573 256.926605 167.071335 253.824249 168.080292 680.329163 169.08783 171.849518 170.060669 129.958115 170.097549 120.477859 172.107727 102.696457 180.080124 551.723206 182.09845 505.820251 184.07515 305.523895 184.111191 247.372055 194.096832 381.600983 196.074692 612.141785 197.083557 993.626099 198.128067 125.042648 206.093964 68.844376 207.101593 105.487419 208.111557 305.031921 209.080505 60.126781 210.092621 521.362488 210.127762 321.092743 212.105957 690.83728 212.115005 111.187447 220.074585 69.785057 222.093292 168.597946 222.130539 332.313538 223.099411 1151.713013 223.122711 78.308372 224.131882 925.244629 224.142899 266.248718 225.114822 1259.7229 226.123138 2295.413086 234.093231 87.089478 235.100403 212.167267 236.143875 778.007812 237.114655 605.357422 238.122482 7414.151367 238.157928 322.300232 240.14035 103.174988 246.129562 67.282509 248.104858 67.312401 248.143417 66.092186 249.113937 584.631409 252.138016 1739.165161 253.169235 2487.879639 264.137939 1487.813721 266.140717 724.757874 266.153992 3896.012695 266.17392 154.523132 267.185455 326.574982 278.154724 571.122925 295.180389 14231.629883 295.191315 39.443066 295.212646 17.982496 296.202789 66.870842 297.051208 14.269367 END IONS BEGIN IONS TITLE=CCMSLIB00016267055 PEPMASS=432.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pimasertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC(O)CO)c1c(Nc2c(F)cc(I)cc2)cncc1 INCHI=InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23) INCHIAUX=VIUAUNHCRHHYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267055 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267055 SCANS=3134 44.049919 99.703522 56.050186 156.357193 74.060074 644.702881 79.041176 183.285919 82.028648 61.752373 92.070526 951.746582 93.021255 62.624458 93.04422 70.957726 94.028503 108.759827 94.05101 63.52866 132.038513 54.485733 139.040955 47.627026 150.102081 10.442231 158.040314 26.631956 159.047577 224.681427 168.065338 47.206043 169.07489 96.110138 186.058624 1469.387573 187.045425 87.27784 187.053085 57.500957 188.075241 232.484085 196.062897 134.647842 197.075684 75.506462 199.067123 46.196522 201.082077 60.146065 214.053604 14133.830078 214.073105 65.568642 214.950882 17.236261 215.060776 141.645523 215.068573 103.810303 215.090515 34.630955 232.088211 63.776516 287.105743 38.375343 305.114777 88.092636 312.962555 111.087563 314.979584 336.756653 321.958679 90.842461 330.977448 84.76757 340.959442 763.679199 340.972839 45.871864 341.987122 106.789864 351.977142 16.005068 355.998627 36.48048 356.007446 136.29184 357.98584 530.370056 358.968536 1319.374756 368.000732 97.164215 369.985382 665.995422 384.000336 144.015579 395.989227 51.337006 396.004913 167.873657 414.010498 1533.521851 415.022614 59.145054 432.021393 15512.543945 432.048798 42.51823 432.074371 14.405835 432.098053 14.548539 433.455109 23.189564 434.044189 47.200073 434.35202 18.975903 END IONS BEGIN IONS TITLE=CCMSLIB00016267056 PEPMASS=288.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Allylprodine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1 INCHI=InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3 INCHIAUX=KGYFOSCXVAXULR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267056 SCANS=3135 42.034039 332.093964 44.043488 82.33828 44.049519 13124.033203 44.057785 96.87661 55.054073 71.409126 57.033562 62.744961 58.064823 205.856934 65.038849 35.355358 67.054474 61.40213 70.06546 46.796043 77.037811 39.896912 91.05349 899.059265 95.072441 94.801895 110.095741 126.716965 115.054993 75.02359 117.069649 143.468903 128.062454 168.655685 129.071091 120.714462 131.085999 18.158215 133.065491 48.831749 142.07605 65.338898 158.095642 87.9571 172.112244 92.036148 173.121002 98.922836 214.15889 1364.641357 232.168594 251.051346 288.195526 1160.85498 288.202545 34.480717 END IONS BEGIN IONS TITLE=CCMSLIB00016267057 PEPMASS=326.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MIVOBULIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1nc(N)c2N=C(c3ccccc3)C(C)Nc2c1 INCHI=InChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23) INCHIAUX=XXBDOTXPQDVHIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267057 SCANS=3136 43.029095 23.644342 44.049667 71.676308 66.03363 76.348396 67.029434 109.558418 68.048759 26.84091 77.038055 69.562965 79.029869 46.45472 79.052971 153.850052 82.052498 20.575783 84.056335 106.376999 91.030487 38.879616 91.054451 167.945419 92.036926 192.920547 96.053421 48.970722 96.058464 86.602959 103.05555 132.967316 104.049034 146.087036 105.069237 667.190918 106.03994 109.512283 107.060097 100.656364 108.055122 153.484161 109.078026 59.812504 110.071327 15.362946 111.066154 185.199341 115.054771 112.669144 117.044685 46.82127 117.069466 363.539886 119.044823 51.853653 122.068771 31.155281 123.064659 25.285358 124.073868 224.819626 128.051392 67.642365 130.065094 242.282288 132.055496 84.105278 132.083939 47.13485 133.051453 44.908966 134.035614 86.669685 134.069794 116.409645 134.073715 95.338051 138.081146 55.147888 142.064209 66.163399 144.074738 24.443426 144.081528 316.050476 145.051025 112.921623 149.082855 200.870987 150.063583 31.823307 151.09845 306.951172 159.062195 83.395203 159.068359 69.619438 159.089401 72.496689 161.071671 41.977844 163.085175 28.677853 166.066315 51.875515 167.058777 26.851551 169.075272 64.84771 170.082458 67.035851 171.090683 189.43605 174.102936 36.464806 176.058258 44.938847 176.091019 57.675457 177.075119 138.94548 183.092453 69.004501 187.047943 53.820442 193.074432 171.922729 196.087387 185.416672 196.097107 62.620598 202.072678 127.142738 210.089035 134.133148 210.102631 370.768829 210.106659 20.303642 211.098343 172.172592 212.122086 51.724358 220.075775 153.835495 220.085236 162.976257 222.090164 259.948578 223.098053 436.067657 226.109818 463.680359 227.129013 133.773804 237.099594 25.577049 237.11261 1604.820435 238.117126 132.217987 239.107758 15.654261 239.115768 3023.811035 240.112183 57.160454 252.121643 89.069275 253.109436 55.006157 254.140289 13682.321289 254.161026 82.593597 255.363251 12.573355 256.124634 27.756224 263.091156 383.005005 264.091339 19.277885 265.095642 3880.730225 265.108429 97.785088 266.101379 259.149689 278.104492 49.185104 280.108673 116.178314 280.119324 12506.617188 280.140381 93.707001 280.152954 15.229603 281.036957 11.936939 281.75705 10.667527 282.175537 41.37458 298.129761 744.741028 311.139618 626.310242 326.160614 2293.083496 326.165558 10.602499 326.179352 44.733238 END IONS BEGIN IONS TITLE=CCMSLIB00016267058 PEPMASS=406.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL468349 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2c1ccc(Cl)c2 INCHI=InChI=1S/C22H25Cl2NO2/c1-15(21(26)27)25(2)13-3-11-22(17-4-6-18(23)7-5-17)12-10-16-14-19(24)8-9-20(16)22/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,27) INCHIAUX=CDVLPBUKUVKVBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267058 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267058 SCANS=3137 56.050106 213.938309 58.065132 984.557739 72.080986 134.442139 77.03936 138.60907 84.080421 485.590698 89.039001 105.704895 100.111877 275.704803 102.054977 171.542877 103.053856 838.24353 104.0718 196.793808 109.101288 73.883362 115.054375 657.796143 115.068993 15.740126 125.015152 8588.068359 125.027557 190.238876 125.034195 29.226898 126.974548 17.257008 127.011421 1076.542725 128.061935 296.129608 129.069717 596.636963 130.077682 936.973755 139.030853 1315.968384 141.028961 246.303894 141.068329 200.772217 149.015686 845.804626 151.013214 73.187988 151.030136 2663.2146 151.040375 44.797302 153.028259 413.922516 153.047012 78.843605 155.058655 71.888626 155.085419 140.057846 163.030884 458.125519 165.046585 1776.792114 177.045761 316.553131 191.062363 2516.272705 191.071411 133.190338 191.087326 101.936462 212.038681 80.19825 226.054443 315.53244 249.005264 60.893341 261.022522 1310.262939 263.012054 83.917595 263.020477 141.248566 263.028198 62.130417 274.03064 29.718138 303.067383 60.812168 305.072906 44.192856 360.128296 2130.856445 361.1297 139.133636 362.126282 441.578003 406.132629 1946.599731 408.131195 485.600647 END IONS BEGIN IONS TITLE=CCMSLIB00016267059 PEPMASS=363.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9685533 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3n2)CC1N INCHI=InChI=1S/C18H23FN4O3/c1-9-6-22(8-13(9)20)16-12(19)5-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h5,7,9,13H,6,8,20H2,1-4H3,(H,25,26) INCHIAUX=NXKOWQUWRFWFDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267059 SCANS=3138 67.054092 1038.293335 67.061234 118.334076 72.081261 95.674858 82.066292 169.508286 84.081024 181.679321 95.08477 97.975433 150.044968 89.975433 171.067001 83.280479 189.083908 150.657883 218.035492 567.851868 225.06369 67.008934 229.065842 135.596695 230.034454 228.451797 247.062866 529.171021 248.039627 108.329613 272.083313 4018.098633 289.045593 42.049133 289.109467 20770.162109 307.120636 2899.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016267060 PEPMASS=339.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=M50367 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CC(O)c1c2nc(CCc3ccccc3)[nH]c2ccc1 INCHI=InChI=1S/C20H22N2O3/c1-2-25-19(24)13-17(23)15-9-6-10-16-20(15)22-18(21-16)12-11-14-7-4-3-5-8-14/h3-10,17,23H,2,11-13H2,1H3,(H,21,22) INCHIAUX=JGABLCCPSPJIEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267060 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267060 SCANS=3139 51.02253 67.024025 63.022881 85.83696 65.038139 613.901489 77.037224 94.678993 79.054131 218.29538 91.054115 25023.386719 91.066795 173.157333 91.447563 11.300107 91.955055 13.771094 92.028137 22.552786 103.054802 204.32135 105.070137 999.883606 115.041641 91.519615 115.054466 813.956604 116.049301 676.189026 119.083549 235.255997 129.057327 598.724976 131.059769 126.637726 131.07373 47.750805 134.059113 30.471861 143.058105 74.368279 144.067703 279.786591 153.04512 24.113907 155.060562 750.346558 156.068024 1028.859009 158.071899 68.035873 158.083344 2464.043701 159.055573 175.5849 160.063065 2561.432373 166.054321 35.037769 171.09166 535.049438 171.106369 60.808002 173.071198 76.102409 183.055573 779.67041 184.06311 11715.703125 184.071732 24.990385 184.081467 47.269424 185.056335 160.138214 185.078857 17.986898 185.10675 31.32655 186.115402 329.75116 197.071518 608.318054 230.103149 165.869827 235.12326 164.433044 247.123474 261.888184 249.13855 2042.975952 250.136108 44.175732 251.117706 1650.561035 251.131744 16.932112 260.1008 97.412865 275.025238 66.822426 275.117889 24632.539062 275.134796 63.50441 275.143158 31.706135 275.281982 25.405352 276.079041 26.586056 276.134949 60.984467 276.405334 19.344534 277.169983 438.798615 279.148804 702.113953 293.129578 1041.675293 294.139984 46.21302 321.159088 5315.441895 321.181458 29.798092 322.194916 12.945785 END IONS BEGIN IONS TITLE=CCMSLIB00016267061 PEPMASS=524.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pralnacasan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12 INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34) INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267061 SCANS=3140 35.592251 24.480265 56.0494 47.145115 68.048843 67.171516 70.064796 133.948639 72.044731 21.049335 81.033997 47.266163 82.029823 17.499224 83.013634 104.172165 85.075989 497.528687 94.064728 33.878418 96.043648 37.020981 100.040138 107.801689 102.090462 47.500759 111.057526 97.907394 123.091652 482.390167 128.049255 6186.428711 128.056412 18.125488 128.067078 48.204399 130.064987 89.793961 136.074921 28.397976 137.059982 44.525864 146.059601 1423.265259 146.072128 59.581047 150.105453 54.374706 151.086258 1338.469482 155.061752 34.746304 156.044098 1312.498657 158.059158 127.657349 164.068558 25.542789 173.069916 141.63945 173.082962 43.515423 174.051987 340.313751 177.066498 28.406422 178.098755 67.966087 179.081772 396.83609 185.071198 100.326462 195.074203 71.077919 196.110046 148.848251 197.070587 679.592957 197.084335 137.433014 207.077484 38.558418 210.112122 56.563957 211.08902 15.932204 223.104767 135.521011 225.102783 305.702362 239.081833 1294.384155 240.113113 724.426758 258.146973 51.08931 260.1026 51.616486 265.057922 179.297745 267.075378 653.024902 278.113525 265.361298 280.170471 49.733547 282.087524 986.313171 283.08197 84.739189 284.102112 38.533459 305.141541 50.945347 306.112 94.358467 306.141327 128.422089 306.152893 48.55431 323.15036 4201.495117 323.157654 26.36541 324.1409 20.434631 325.153503 61.768044 334.118713 80.568611 350.115509 82.183556 351.144684 182.340408 352.141235 98.431648 361.123444 40.170074 361.139618 63.814625 367.137177 106.512726 369.192474 72.343727 379.134583 34.518463 379.140717 383.30188 395.173157 66.570198 396.150299 33.313271 413.18219 304.596741 460.161163 18.871973 462.214355 38.157581 478.172852 139.106659 506.202332 258.820404 524.213135 233.767273 END IONS BEGIN IONS TITLE=CCMSLIB00016267062 PEPMASS=546.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pralnacasan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12 INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34) INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267062 SCANS=3141 502.199097 75.976784 502.209808 199.531281 546.19574 650.819336 END IONS BEGIN IONS TITLE=CCMSLIB00016267063 PEPMASS=540.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Encorafenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2-c2c(F)c(NS(C)(=O)=O)cc(Cl)c2)n1 INCHI=InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28) INCHIAUX=CMJCXYNUCSMDBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267063 SCANS=3142 44.05011 55.356941 56.050137 80.249985 57.057419 180.925156 59.012375 29.463421 70.064674 144.989059 72.08033 814.777405 72.086029 51.620686 73.06501 145.416794 84.044655 140.942154 102.054489 170.190384 116.070465 1618.633667 116.07766 34.649197 281.082703 18.449896 281.093475 70.112679 310.080841 20.753927 310.085693 848.014343 312.083038 132.553467 312.088409 45.940281 317.068756 94.102608 323.141052 152.292084 323.149414 26.214163 324.089172 159.230255 324.098358 74.589752 326.082672 19.014643 326.108459 11.852063 337.108765 37.489037 339.123077 16.762594 343.083893 29.282282 358.121765 33.747692 359.118134 2186.035889 360.129028 92.599838 365.126038 61.547665 371.117645 1244.253296 371.125397 36.449158 372.08371 48.663029 373.095428 122.161263 373.117035 430.667633 374.073212 53.203106 374.138214 52.168442 380.149994 63.492443 385.132965 148.928192 386.091827 15.877622 386.142059 376.000092 386.148407 39.856064 388.13736 172.753296 409.133789 16.805573 409.140137 35.659428 414.111298 110.302361 414.12442 283.969269 416.119568 92.474724 421.131866 19.946157 423.082245 168.744354 425.095123 815.859253 427.093018 63.23761 428.114471 24.143002 428.138245 49.751801 428.145599 125.220871 429.126312 34.035908 429.132233 18.548161 430.135162 64.76606 451.077393 31.262943 453.064575 36.75037 465.126953 2152.00708 466.080627 61.20536 466.087097 83.109459 466.124115 74.691216 467.124176 720.344849 468.147186 23.415594 479.148956 39.228527 483.102173 253.557495 498.115967 39.366611 499.109985 63.383553 508.133606 2464.674072 508.154755 82.054527 509.129608 131.887726 509.964691 12.21606 510.129822 1130.696167 522.126831 17.627075 522.149109 349.856842 523.128662 119.251328 523.134216 45.947338 540.159912 3151.67627 540.186584 85.866135 541.155701 69.596779 542.146851 47.256599 542.156067 1299.77002 543.143311 67.556015 543.165894 50.683422 END IONS BEGIN IONS TITLE=CCMSLIB00016267064 PEPMASS=316.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=butoctamide semisuccinate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O INCHI=InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=CQONVBIGUJWUFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267064 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267064 SCANS=3143 39.023876 78.825401 41.039059 458.812653 43.054333 650.034973 43.061272 19.567646 44.013313 54.693386 45.033493 85.614227 55.017883 140.241074 55.054253 46.623661 57.069939 1832.761475 57.076214 56.082638 69.034248 252.007553 71.085556 904.542908 71.090172 105.861176 73.028618 392.38681 86.059914 233.525085 101.022888 526.812561 113.132545 92.443459 130.159027 153.923477 198.186157 573.026184 198.191895 68.636726 216.19426 122.393265 END IONS BEGIN IONS TITLE=CCMSLIB00016267065 PEPMASS=338.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=butoctamide semisuccinate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O INCHI=InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=CQONVBIGUJWUFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267065 SCANS=3144 198.186569 53.644199 220.170929 75.988052 338.195984 93.904861 END IONS BEGIN IONS TITLE=CCMSLIB00016267066 PEPMASS=264.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1269057 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1c(-c2ccccc2)[nH]c(-c2ccncc2)c1 INCHI=InChI=1S/C16H13N3O/c17-16(20)13-10-14(11-6-8-18-9-7-11)19-15(13)12-4-2-1-3-5-12/h1-10,19H,(H2,17,20) INCHIAUX=YWWBPTREUNINAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267066 SCANS=3145 65.042068 2682.68042 79.043365 1133.260864 89.040344 1226.879028 90.057968 98.028091 91.055389 16032.108398 91.067055 17.170868 92.05101 519.075256 105.046082 751.215759 115.055702 540.991882 116.050446 1884.824707 117.05751 20983.318359 118.051956 187.799408 118.058594 198.331085 118.073524 180.335617 120.044418 57.946819 134.06102 322.772797 141.069931 515.461304 143.060211 803.831726 143.073029 770.285645 144.044189 111.616219 152.062714 460.051514 167.073074 1098.801514 177.070007 260.179047 178.076324 147.867813 179.072449 294.465637 191.071457 85.986389 192.080963 104.277748 193.088654 1610.984985 205.08136 405.28302 207.092072 71.872284 218.081192 268.830231 219.093048 532.94281 220.09906 2506.389404 221.087875 68.44384 221.10701 65868.742188 221.125381 820.836304 222.189545 15.140326 247.086929 1690.311523 264.112701 7638.847656 264.125 112.883316 END IONS BEGIN IONS TITLE=CCMSLIB00016267067 PEPMASS=326.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ifenprodil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3 INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267067 SCANS=3146 39.030029 179.465088 41.04557 96.892502 42.04002 112.143578 43.023869 1042.858276 44.055611 105.000191 51.02787 70.392082 53.04295 71.496521 55.021545 374.399536 55.05875 181.973709 56.053589 583.22644 57.03759 940.534851 65.043526 269.625458 67.057732 245.770279 68.052299 135.973862 69.072289 193.844742 70.068794 232.758743 77.040718 1025.301025 79.05619 2262.421631 80.051659 57.318661 81.072464 772.290344 82.067162 1321.637329 84.082809 615.767578 85.09127 82.300484 91.05542 8779.9375 91.064384 155.102631 91.799393 10.197122 93.071068 165.663132 94.042969 331.146515 94.065491 123.77758 96.082283 301.522095 98.09816 178.338959 103.054932 1082.908936 105.05117 35.384342 105.070717 9449.644531 105.079033 99.052773 105.871773 13.765113 107.049919 5647.036621 107.062279 126.91568 109.065765 2288.756592 110.096741 98.753868 115.054344 904.859741 117.070679 3090.535889 118.042084 52.23616 119.08802 37.128944 120.04483 79.858925 120.056961 1046.532471 120.065384 11.263834 121.066635 629.518066 129.070404 240.956451 131.049438 242.34079 131.085815 1295.692627 132.083908 94.90657 133.065079 4404.240723 133.071396 50.499844 135.066132 141.13028 135.080536 1355.877441 143.086334 19.917793 144.092529 64.510742 145.064423 88.655685 145.099869 126.56649 146.060043 152.366943 147.070862 143.031693 147.080429 173.586304 148.076782 178.658661 150.093857 228.425385 151.075882 1355.151367 155.087524 45.250484 157.102402 36.017632 159.083191 34.401291 159.11792 69.644424 160.076233 139.065292 162.091461 177.419067 174.091919 182.987564 174.127625 1562.378418 176.10997 249.888794 176.143341 10858.625977 176.15416 147.684616 177.138275 76.538864 177.343338 14.084332 186.128647 128.865143 187.099655 74.65229 188.107162 60.646919 202.11618 29.045639 202.124557 115.231247 232.171539 104.913429 292.169647 214.036179 293.176941 2524.215088 293.188965 23.551008 306.173492 24.627573 308.139526 41.835625 308.20108 18306.972656 308.21225 12.930353 308.221924 92.709221 309.106873 16.466011 309.428192 15.795572 309.841827 13.314242 310.768646 11.162504 326.210846 662.541626 END IONS BEGIN IONS TITLE=CCMSLIB00016267068 PEPMASS=358.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL420897 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(ccc1N1CCCC(N)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H23N3O4/c1-26-18-15(21-8-2-3-11(20)9-21)7-6-13-16(18)22(12-4-5-12)10-14(17(13)23)19(24)25/h6-7,10-12H,2-5,8-9,20H2,1H3,(H,24,25) INCHIAUX=ZASYVQUJFRKPOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267068 SCANS=3147 39.030865 64.995102 41.045425 56.333412 53.041805 73.342812 55.058338 244.939178 56.053505 47.40089 67.057274 656.287415 68.05262 142.476044 70.067139 50.299751 80.050751 91.863846 82.066223 125.97599 84.082451 125.069374 91.056313 94.238876 103.054916 49.787178 104.049576 83.337105 108.080475 39.2206 110.097328 65.440842 116.050171 80.612633 119.038025 53.284843 128.06192 30.048954 130.065536 141.430771 132.042664 84.400291 132.068298 220.121017 133.052338 87.786873 143.062866 81.039772 143.075729 242.84404 145.051849 187.507141 147.070038 28.229424 155.071548 30.857046 155.921021 34.761059 156.082321 74.328583 157.052719 58.795475 157.075943 129.368011 159.057571 31.291386 159.068176 135.150482 160.039703 63.040623 160.061905 134.372375 167.069733 46.266544 168.081635 89.475296 169.075928 666.20282 170.047913 104.000023 170.060532 252.041 172.039368 100.636124 172.064758 55.108929 172.098206 43.636005 174.055191 165.60672 174.089661 48.623795 175.099625 103.998306 182.061035 161.264343 182.067535 31.254648 182.079834 84.251442 183.092392 69.601395 183.10495 75.676727 184.061935 169.641357 184.077591 104.625687 185.070969 328.427185 185.107056 61.015282 186.090942 138.909042 187.049377 148.590591 188.094345 50.610722 196.078537 46.765461 197.071487 833.902893 197.085434 42.48877 197.100449 139.334549 197.108475 87.793068 198.055634 72.830795 198.092041 71.014198 198.11496 1443.549805 199.048874 188.119812 199.086945 694.164978 199.122879 83.517067 200.071045 92.266266 202.073761 125.72921 207.090469 41.387417 209.085999 31.321972 209.106125 174.031311 210.090317 74.645493 210.115921 177.140686 211.085312 728.028748 213.066071 450.222137 213.102127 669.51355 214.123093 98.53109 215.091415 90.099892 221.065811 60.245049 223.088028 261.560303 223.121902 60.88419 224.095749 245.343079 224.104874 83.330986 225.067215 63.59058 225.102676 1168.747681 225.117722 41.024906 226.073715 350.626343 226.093597 68.061127 226.109772 6072.991699 226.149109 50.311157 227.079239 384.373535 229.104919 70.921593 235.088058 64.209251 237.102386 599.448059 237.139954 71.661835 239.080856 394.271271 239.095734 78.38945 239.117905 3785.125244 239.133011 32.176903 240.113861 33.43478 240.12944 56.834274 241.097214 2450.293457 242.105331 340.09906 242.116699 96.994827 243.111099 361.644623 243.125381 33.624329 250.108734 30.976526 251.118896 386.527649 253.097183 1568.169556 253.133392 4259.20459 254.105453 2302.09082 254.116592 53.959965 255.116135 110.539276 255.124359 88.973213 256.121002 562.138306 264.126709 222.777115 265.107544 88.462654 265.133698 2797.941406 267.076599 82.073326 267.113098 1852.911377 268.11145 81.980797 269.092529 172.539474 269.128998 618.354187 271.072937 40.868801 279.113647 39.462395 280.118896 530.17981 281.092957 46.865124 281.128571 3639.87085 281.146942 38.865128 282.098999 874.757324 282.136292 5439.957031 282.158447 47.987339 295.110596 44.309906 297.159851 9888.419922 297.18045 86.290955 308.11322 402.015381 309.123169 107.793945 313.115417 44.934994 323.128296 58.652893 323.138855 1477.272217 326.125519 124.311539 340.165833 232.853104 341.149139 6387.554688 342.143127 81.583115 358.163208 44.013237 358.1763 40.639336 END IONS BEGIN IONS TITLE=CCMSLIB00016267069 PEPMASS=366.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL19328 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl INCHI=InChI=1S/C17H17ClFN3O3/c1-7-12(20)6-21(7)15-11(19)4-9-14(13(15)18)22(8-2-3-8)5-10(16(9)23)17(24)25/h4-5,7-8,12H,2-3,6,20H2,1H3,(H,24,25) INCHIAUX=FGAPXYWEQVSGDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267069 SCANS=3148 39.03009 111.698311 41.045261 65.001122 44.055908 1289.705444 58.069141 450.386383 70.067444 92.615631 140.049606 74.3498 154.06517 34.622551 168.001297 11.152513 172.058441 206.474228 173.052032 138.078308 195.013824 123.868004 196.020935 393.792267 198.01857 78.288132 200.049103 120.01754 208.019974 93.855522 209.032822 345.38208 212.008682 37.247269 216.006638 49.037624 221.998474 85.451881 223.042908 207.440811 224.014267 568.114014 227.062836 86.317612 228.071182 110.13044 229.041809 241.877625 236.021927 122.649872 236.99794 85.17318 238.029724 169.03833 243.065216 39.085361 244.005112 212.910477 248.981415 59.967636 248.988846 93.566048 251.003632 272.875763 251.039352 95.923042 258.006958 90.195892 263.040314 97.769218 264.009857 429.073853 265.053162 2020.413818 266.006012 169.379959 269.108032 58.386299 280.076233 87.292671 286.033356 60.825287 287.143494 86.918503 291.033722 1070.803101 293.030884 139.831711 305.048584 1286.184937 309.041992 275.303772 311.040039 152.061676 323.05896 193.711121 328.083282 299.1091 END IONS BEGIN IONS TITLE=CCMSLIB00016267070 PEPMASS=333.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KW-2449 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1 INCHI=InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23) INCHIAUX=YYLKKYCXAOBSRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267070 SCANS=3149 77.042351 80.854576 91.05587 352.031525 92.050255 211.838791 116.050232 352.104218 128.047699 116.017761 164.062119 158.416992 165.070404 1157.181519 190.068466 120.029259 192.080765 199.751831 202.065979 90.098381 218.084763 883.066589 219.091095 3689.972168 247.070557 90.149826 247.086533 11628.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016267071 PEPMASS=437.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Losartan carboxylic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267071 SCANS=3150 77.04023 480.167969 79.05558 63.68998 80.051239 568.652832 91.055244 162.485168 105.046265 144.955841 115.05452 459.983154 116.049408 97.94902 129.043091 89.358467 129.072479 135.323624 139.054077 80.740097 140.05014 800.558533 141.071991 60.20145 151.054077 92.142792 152.062073 385.832367 153.048981 78.055183 153.070541 2490.085449 155.060043 113.383316 163.048248 68.045471 163.054489 682.615234 165.067886 179.201782 166.064087 302.282867 171.066284 58.240112 178.039597 10.283126 178.064819 219.320267 178.07756 2460.063232 180.080841 6966.395996 181.093567 52.988285 185.047455 748.095947 190.064728 5344.294922 190.07962 20.963505 191.084305 29.588343 192.0681 1700.358276 203.055313 316.775421 205.071198 339.034668 205.076965 720.263306 206.083801 3246.722168 206.09758 35.434322 207.09169 16243.362305 207.108612 60.101536 235.08876 246.598312 235.097946 3816.023438 235.115173 35.582726 END IONS BEGIN IONS TITLE=CCMSLIB00016267072 PEPMASS=442.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Supinoxin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267072 SCANS=3151 43.024948 78.896523 44.055946 418.539856 44.058414 123.403923 55.057106 65.411346 56.054222 325.988281 58.069775 97.248878 70.03186 476.430542 70.067841 578.614502 72.047981 92.132759 79.056175 120.858398 83.06311 167.855545 91.056068 30.186281 93.070526 37.7621 103.055367 119.348434 105.058769 231.019196 105.0709 120.386375 107.050583 194.881012 107.072922 81.278915 108.02607 350.376129 108.082466 71.965599 118.067322 37.396019 121.064957 123.110596 122.040588 1196.526001 122.061058 113.091377 122.068787 53.42403 124.076675 63.291351 125.059174 207.998718 132.046799 198.692108 134.097885 60.009769 135.081787 27.038328 137.052292 196.546188 137.084259 443.360687 138.056152 81.014008 138.06813 317.231964 139.076324 222.311478 147.035324 10342.12793 147.052048 145.816788 147.067215 211.667557 148.032532 213.990494 148.075516 762.497253 149.050583 3650.27002 149.070953 58.710083 149.087616 62.434929 150.068756 47.54734 150.090668 592.335938 151.075851 252.541977 153.091705 56.08939 154.085648 196.645721 159.065369 71.366997 162.022781 84.623573 162.055634 87.604546 162.084167 71.856918 162.093903 45.825325 163.063644 159.814682 163.096024 78.230507 164.063141 176.780609 164.07103 680.467346 164.104568 64.394806 165.046539 2710.466553 165.060059 22.845825 165.078827 1625.30835 165.088348 184.125397 175.099136 134.768539 176.072311 403.56604 177.033386 430.775635 177.046341 2196.043213 178.086319 1802.615601 180.102036 7179.221191 180.112686 215.178253 181.10141 96.915382 181.112778 160.980377 188.02356 404.667542 190.086761 284.534576 191.078552 53.059166 191.086761 51.555397 192.058853 355.588593 193.041245 435.740692 193.106857 141.868607 194.104019 59.786068 195.056152 367.336182 205.029343 277.614349 205.098724 26.472216 206.118271 961.659241 211.05278 63.110168 220.03627 94.076324 220.051834 43535.167969 220.069138 154.370102 220.080978 41.28709 220.483429 22.861206 220.871567 20.178743 221.079849 51.849087 221.128784 387.093323 221.492371 24.784021 221.669739 27.283485 222.6978 14.970881 222.984848 45.839058 223.119614 111.937126 223.143951 37477.082031 223.161255 277.715515 224.021347 36.393738 224.515594 21.851068 224.752335 12.085882 247.105118 43.851707 249.123566 2629.816162 249.138733 52.654709 250.119995 69.681305 END IONS BEGIN IONS TITLE=CCMSLIB00016267073 PEPMASS=464.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Supinoxin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1 INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29) INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267073 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267073 SCANS=3152 147.034042 48.0 152.085373 11.0 165.046646 84.0 178.08699 128.0 180.102661 23.0 188.028885 103.0 205.027084 106.0 207.121628 79.0 230.329926 12.0 235.133881 81.0 242.030685 108.0 245.124115 74.0 248.036774 50.0 407.646729 28.0 464.169006 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267074 PEPMASS=275.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="5-Methoxy-N,N-diisopropyltryptamine [CCS=169.047]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)[nH]cc2CCN(C(C)C)C(C)C INCHI=InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3 INCHIAUX=DNBPMBJFRRVTSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267074 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267074 SCANS=3153 39.017281 152.795654 41.032661 479.851685 43.048531 1067.36731 43.054153 50.375389 60.077763 184.98703 65.035027 65.32122 65.838196 48.14677 72.078255 9681.46582 72.087936 68.107414 73.116356 15.409416 77.037758 283.518555 78.04425 495.249634 90.045639 100.875343 91.053055 1360.599365 91.059738 136.959442 92.0597 64.972748 102.12709 1349.716553 103.052605 102.62809 104.049622 221.147995 104.061142 645.86615 104.072006 54.491917 105.056213 1583.47644 105.068893 67.291931 106.040092 68.68174 107.048935 334.090576 108.056892 279.907837 114.098206 21.705233 114.11412 48.852955 114.12722 24676.046875 114.141838 166.611526 114.266853 22.296062 115.012917 29.612293 115.053513 4015.930176 115.31691 11.024421 115.993095 15.783512 116.048622 612.904602 117.068947 1616.171143 117.224998 16.444277 118.057053 120.888458 119.048416 113.426727 119.083618 163.010788 121.063721 332.612183 127.054115 271.168274 128.048431 133.876648 128.062134 217.053375 128.1427 103.990639 129.057327 69.255722 129.068909 234.028015 130.052704 94.584793 130.064514 13442.900391 131.009918 41.212948 131.031082 55.184582 131.049133 248.808426 131.062057 72.741295 131.07251 26158.478516 131.084305 331.824432 131.901459 31.184246 131.96817 34.315399 131.995026 22.896128 132.044357 601.714783 132.056168 1150.53772 132.682846 39.603733 140.048462 137.095642 141.057098 33.714378 142.064636 2719.724609 143.072754 14259.188477 143.088608 46.2402 144.046432 38.05891 145.065277 295.92038 145.806808 34.949711 146.060074 68.45694 146.097336 270.087402 147.067108 471.691193 147.079803 1085.292847 147.099228 26.858776 148.076004 628.642822 155.05896 65.843506 156.081543 62.49894 158.05899 1091.588379 159.016983 85.271362 159.067993 24825.052734 159.083038 173.928116 160.083481 70.36026 160.345978 21.66255 160.798096 43.540665 162.090622 112.883171 169.855576 44.089027 172.075302 73.160347 173.084198 710.390686 174.067352 31.74511 174.074921 104.864502 174.091446 71822.492188 174.106903 614.898438 174.473099 41.915562 174.481094 64.613091 174.756287 19.430511 174.795746 26.258583 174.915894 29.396852 174.950531 32.432053 174.986832 34.517414 175.245621 20.240568 175.588791 20.727406 176.002243 19.032242 END IONS BEGIN IONS TITLE=CCMSLIB00016267075 PEPMASS=385.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHTHALYLSULFACETAMIDE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22) INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267075 SCANS=3154 43.011902 53.876488 85.026917 29.45808 171.11821 28.468681 237.029068 173.893845 237.038193 44.78598 383.197998 16.742096 END IONS BEGIN IONS TITLE=CCMSLIB00016267076 PEPMASS=437.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=141887-34-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1 INCHI=InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28) INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267076 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267076 SCANS=3155 35.99062 11.0 66.582756 11.0 67.051407 78.0 80.945015 86.0 167.106827 61.0 173.030045 89.0 178.076294 117.0 178.082596 117.0 179.933884 11.0 192.071075 94.0 216.763 11.0 240.659164 11.0 245.067276 102.0 361.166321 65.0 437.289459 90.0 978.078003 11.0 1150.730469 11.0 1178.254761 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267077 PEPMASS=415.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=141887-34-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1 INCHI=InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28) INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267077 SCANS=3156 78.037033 105.617409 129.042191 88.147781 133.07579 95.678154 139.05278 167.384384 140.049332 357.388977 153.070007 717.128662 163.085236 139.03624 165.067673 214.981247 178.0784 635.011658 179.071945 53.61562 180.080566 2726.014893 181.096527 667.989014 190.065186 1411.192993 192.068466 692.910645 205.076996 271.509705 206.082947 751.768738 207.091827 5168.241211 235.098145 766.142151 END IONS BEGIN IONS TITLE=CCMSLIB00016267078 PEPMASS=325.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vorozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnc2c1cc(C(c1ccc(Cl)cc1)n1cncn1)cc2 INCHI=InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3 INCHIAUX=XLMPPFTZALNBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267078 SCANS=3157 77.036613 269.922668 90.853004 28.469763 102.033913 58.573456 102.044891 95.067131 125.01355 83.422203 129.044022 127.335297 130.064743 162.342422 133.059875 272.546295 134.071655 67.624435 137.013763 181.838135 151.056015 207.734833 152.061722 3873.280273 152.076355 82.924713 152.856827 16.351929 164.024948 61.524944 164.06041 58.504726 165.070038 2652.621826 166.062851 29.506437 166.075592 327.004242 177.058105 112.469994 178.064804 986.127747 178.078583 278.831268 179.058426 35.620281 180.08194 98.106331 185.082809 75.859917 187.03093 1181.261475 189.025192 57.047188 191.072876 132.650513 192.034073 66.940201 192.081161 753.32605 193.077438 47.458378 199.029648 149.304337 206.073349 69.594307 206.087845 112.774925 207.079971 125.757843 207.10495 212.359558 212.038528 91.349144 214.041092 1685.069946 220.086197 177.479416 225.033096 59.804295 227.050568 190.282242 228.057938 527.406189 231.089905 23.638325 234.103241 383.360229 242.048126 300.513062 243.067612 232.399185 253.049957 145.92421 256.063416 1655.020264 257.070831 7886.603027 257.089661 35.492939 258.067474 40.36734 258.08078 39.996246 258.097473 60.198776 261.11496 269.894348 266.060669 55.392418 268.062927 217.477341 270.067902 17.142902 270.080261 1614.866821 271.07782 118.878265 272.076202 374.079742 280.049194 97.335426 282.063385 132.969467 295.074677 1278.978882 297.067871 171.233841 297.08963 286.970978 299.08728 54.393578 325.085876 47.233772 325.096527 9432.567383 325.109161 73.421135 325.119904 24.581314 END IONS BEGIN IONS TITLE=CCMSLIB00016267079 PEPMASS=470.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Erbulozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1 INCHI=InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28) INCHIAUX=KLEPCGBEXOCIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267079 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267079 SCANS=3158 44.973804 74.779358 53.033802 72.418533 54.029446 79.993759 55.038479 101.846062 69.041924 551.077698 77.035889 182.754211 80.047363 3171.98877 81.042953 445.31369 82.050812 1655.352051 91.05275 460.628754 93.05648 51.166721 94.064034 584.522522 97.010094 775.114624 99.035927 54.865093 104.047394 119.774193 106.064079 76.167244 107.073647 50.930099 108.080406 60.603176 118.063896 121.298019 120.044395 290.608704 121.064018 11013.820312 122.094688 180.215714 123.998894 37.767349 124.021111 29175.039062 124.034782 159.293716 124.04303 12.716328 124.177635 46.35907 124.681679 14.158694 124.751312 16.772169 124.905075 16.365955 126.017479 660.713135 130.064941 341.096191 131.072327 715.750671 132.083115 56.903572 133.064621 214.29126 135.042755 784.983582 135.049911 47.906601 136.02211 303.192871 137.028961 3849.256104 138.027115 125.939575 138.054932 141.786575 139.019958 56.956783 146.070099 80.954628 147.02681 90.550682 147.081039 527.014587 148.048462 21.337803 149.059982 373.399536 150.000641 238.779053 152.052231 7689.189453 152.067276 57.683407 157.050491 152.153015 159.10675 104.600082 162.037445 656.435059 164.015869 815.375427 164.053787 837.631226 166.085831 63.18729 167.082321 123.728241 168.011353 1010.119568 175.062698 137.789307 177.091003 28.467005 182.02713 500.210358 190.032578 433.097565 195.951141 18.050882 196.042587 18979.541016 196.061188 107.483871 205.088425 73.765846 206.094543 165.910095 208.043259 496.833313 210.058685 1228.877319 210.0793 29.652267 217.097687 1433.115845 217.108902 15.625274 236.072266 509.987488 243.113266 62.257053 254.085526 857.999878 398.15271 113.806648 424.130493 548.989319 426.185699 106.388809 442.140442 341.455688 443.131958 42.631218 470.174255 10336.469727 472.169006 210.322922 472.581207 13.890914 END IONS BEGIN IONS TITLE=CCMSLIB00016267080 PEPMASS=312.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-methoxy-1,5-bis(4-methoxyphenyl)-1h-1,2,4-triazole [CCS=178.304]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H17N3O3/c1-21-14-8-4-12(5-9-14)16-18-17(23-3)19-20(16)13-6-10-15(22-2)11-7-13/h4-11H,1-3H3 INCHIAUX=OBAICMYWONZOSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267080 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267080 SCANS=3159 44.007881 77.791039 44.013412 57.127464 50.01038 45.768806 51.018372 202.947525 58.025383 296.687256 62.012566 46.494827 63.019394 70.043053 64.026863 63.655056 65.035263 199.152863 66.030197 147.074417 66.042496 205.509445 77.024361 66.246964 77.036453 1155.235718 78.031792 700.020325 78.043266 64.218513 79.015305 65.244492 79.026917 47.486244 79.050713 297.81842 79.058784 68.694229 80.010643 1180.279419 80.044861 41.852894 90.032341 110.77449 91.039703 618.246033 91.053329 96.605965 92.024178 431.817352 93.056587 367.73114 95.047829 1289.169189 96.042725 58.797939 103.040932 561.137756 104.035179 67.847717 105.056076 235.413574 106.027603 919.913025 106.065262 84.569328 107.047356 497.5271 107.058495 92.829842 108.055611 316.463409 108.064644 74.719284 109.051231 123.843811 110.046738 52.178383 119.035492 853.664429 119.05896 69.919319 120.043922 310.773651 121.039398 1883.532837 121.051491 964.488403 121.064255 106.861504 122.036461 54.354424 122.045227 42.472691 122.059288 5491.553711 124.077278 60.82579 125.058167 52.480129 132.030472 56.636307 132.045563 74.281624 133.039658 119.761086 133.05159 2739.598389 133.061447 56.323334 133.072632 48.119247 134.021698 244.248901 134.047043 156.683182 134.059586 11164.316406 134.070404 66.114372 134.076294 44.825546 135.042542 66.708725 135.055023 629.400818 136.056946 41.296844 136.068588 55.341759 136.074799 462.783264 136.083557 89.040443 147.054749 168.111191 148.076782 147.489868 149.034332 2086.808594 149.047592 641.261902 152.072144 42.191364 159.055145 191.469681 161.070251 76.375343 162.058258 44.872574 164.057983 3068.05127 164.071198 124.209038 168.055191 57.383678 168.069382 73.846733 169.063675 95.930862 169.076492 121.711456 170.069214 52.564114 171.080154 108.153603 175.050888 140.264755 176.069427 92.422676 179.058334 89.915405 179.082672 199.300491 180.069626 72.048965 181.070343 65.931992 184.072357 95.231491 184.086868 86.285667 186.077194 45.049152 189.055222 71.989594 189.065491 80.022636 190.072296 41.879845 195.069077 49.046684 197.071091 391.006409 197.091583 59.505947 199.085831 88.981522 210.094543 89.468895 211.077148 153.46846 211.088745 298.815491 212.094238 1189.19104 225.066162 86.207985 225.090668 72.983322 225.101685 52.674541 226.110931 224.723984 227.107407 202.484711 237.079666 82.615517 237.088501 94.346565 238.08551 234.289871 238.096512 120.880112 239.082138 1584.789673 240.088959 2367.48584 240.09964 51.095036 240.109222 81.871178 249.090164 47.504269 252.101227 652.902222 253.084656 109.03904 253.097321 53.58025 253.110123 271.559021 254.093094 509.638275 254.104904 1056.136353 255.100769 93.790016 255.112076 1609.22229 265.085052 157.779892 266.096558 71.321182 268.108276 1405.244995 269.127472 620.739868 280.108795 274.44693 282.087189 1146.767212 296.103455 464.847321 297.110565 4029.131348 312.134491 25187.285156 312.156281 117.862839 313.125732 206.469299 END IONS BEGIN IONS TITLE=CCMSLIB00016267082 PEPMASS=333.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carboprostacyclin [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21 INCHI=InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25) INCHIAUX=XZFRIPGNUQRGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267082 SCANS=3161 41.033043 301.380615 55.013641 368.561554 55.050304 838.731628 67.051331 1606.509155 69.067535 850.318787 77.036591 655.43042 79.052322 1018.017639 81.068176 1283.640503 81.076538 23.606142 83.047447 454.187439 85.064041 195.058746 91.052635 2236.286133 93.068726 1343.294189 95.047325 94.418961 95.084717 651.462708 105.068741 1148.846924 107.084221 470.684631 109.065094 99.544724 109.100578 182.466492 116.060219 87.036316 117.069443 1241.28418 117.08168 46.916157 119.085426 900.899841 121.10144 70.910553 128.062103 250.438705 129.069489 1028.091187 131.085236 963.735352 133.06488 53.60614 133.101624 243.463562 143.084747 139.223495 145.100632 294.553253 149.097565 95.078239 154.075455 71.927368 156.092346 199.385574 165.092133 86.5028 171.08049 93.79332 173.133102 245.511337 175.111908 57.321228 181.101837 189.405075 185.134857 198.338043 187.112366 87.891052 189.12944 89.740189 199.113235 154.016815 203.179535 112.636848 209.132782 66.891052 217.122482 194.139648 227.18309 170.192795 241.160477 96.460884 255.211121 454.444305 315.230682 91.533508 END IONS BEGIN IONS TITLE=CCMSLIB00016267083 PEPMASS=443.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORG-33628 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CCOC12CCC1C3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)=O)cc3)CC12C INCHI=InChI=1S/C30H34O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,25-27H,1,8-15,17H2,2-3H3 INCHIAUX=YNWTZVKFWBTFFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267083 SCANS=3162 43.012524 1177.092041 53.034248 105.848129 91.052238 397.370697 95.081161 90.762711 105.069023 1373.313599 107.049591 136.256546 107.084465 738.586975 109.06366 88.459282 109.100647 382.305328 119.065758 108.471176 121.063637 124.256264 133.063553 532.786926 133.074921 31.180416 135.080322 3167.142578 136.965591 16.283552 147.079254 86.032906 160.084351 269.057892 173.095901 309.316193 211.110382 93.435135 236.121368 316.937592 265.154785 82.201332 277.15686 108.078979 279.140533 384.322662 300.153656 57.188179 302.15976 10.733516 312.151337 66.866478 317.154175 258.579315 325.151398 119.282852 329.157196 182.038437 343.166107 305.882935 345.182495 270.810181 383.197968 63.384014 END IONS BEGIN IONS TITLE=CCMSLIB00016267084 PEPMASS=304.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlorambucil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 INCHI=InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) INCHIAUX=JCKYGMPEJWAADB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267084 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267084 SCANS=3163 62.999832 298.417023 91.051834 132.559982 91.0588 115.725685 104.049339 460.696869 106.064873 1054.066162 117.058472 141.228882 118.065292 2802.919434 119.081795 338.6633 128.06192 142.325577 129.070496 552.942261 130.062683 118.422829 132.081116 1543.624146 143.075714 122.417007 144.080383 229.039902 146.096146 302.64267 156.081757 577.673584 168.057373 10379.152344 170.053696 686.535889 174.091644 1729.753784 181.065567 454.673859 192.101913 10498.873047 196.088013 181.925461 224.085815 271.157898 241.085846 5869.095703 243.08139 474.334747 250.098541 214.988922 304.086456 1495.775513 END IONS BEGIN IONS TITLE=CCMSLIB00016267085 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naloxon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267085 SCANS=3164 39.023872 427.546997 41.039486 317.027527 43.018578 104.98526 54.033562 50.230606 55.018101 598.648682 56.049389 272.812836 67.055061 275.911652 68.049683 302.895386 70.065491 358.060913 79.042099 141.55365 80.049332 419.077057 81.072464 242.102356 84.081627 350.417236 91.052101 214.667633 93.071548 172.26442 94.06543 210.001602 96.080917 841.931091 103.054367 293.190277 105.070175 314.536713 106.065239 86.466156 115.054459 812.865173 117.055382 179.436646 117.070732 204.064713 120.08062 441.463287 128.060318 692.063416 131.050171 339.991821 139.05191 95.237686 141.070206 190.400146 143.084595 194.525803 144.05455 171.525024 146.059586 977.819763 147.042282 389.200714 148.076508 180.23851 153.070419 737.304871 157.064301 809.617676 158.097519 311.114502 159.081909 99.943504 161.059418 2265.812256 165.068665 175.107452 167.086914 73.182693 168.079132 435.864471 169.064774 288.176422 171.079178 71.519829 173.059372 988.538635 179.083008 146.003662 181.065277 747.932678 184.051392 206.116028 185.047562 22.801743 185.058746 604.698486 186.090881 482.571442 188.078583 151.702072 188.106873 336.193665 195.0802 285.541748 197.060745 561.405457 198.090424 235.556854 199.076279 1131.210938 205.101303 65.726097 210.082367 136.339966 211.07518 425.287384 212.070755 2288.99585 212.085159 30.274137 213.080521 143.45018 214.086411 713.201416 224.072174 91.184784 224.086899 53.089706 224.110458 99.192818 225.054749 62.814991 226.061279 97.142601 226.085022 582.876953 227.069839 958.46814 235.073822 287.97287 239.087997 68.959595 240.101288 538.635498 250.11911 339.180634 250.974091 17.609488 251.093674 528.14917 253.108612 6646.45459 254.081619 133.217636 255.101212 151.405762 265.103607 104.203209 267.124481 15.701058 268.098907 159.193924 268.132812 5876.874512 268.148254 18.101763 269.103943 3095.713135 269.123993 111.390182 274.118683 70.023949 282.11319 143.968719 292.134399 482.75766 310.075897 36.027557 310.142792 24549.058594 311.137177 11.067147 312.014526 39.527821 312.161591 28.855734 328.143677 18.931087 328.154053 2190.296631 329.154602 17.363218 END IONS BEGIN IONS TITLE=CCMSLIB00016267087 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALDOSTERONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267087 SCANS=3166 43.018578 44.091919 55.054829 114.380463 67.053986 189.432037 69.071228 41.585964 77.04158 57.701416 79.054405 176.608948 81.070038 239.926407 83.050072 188.984009 91.054214 343.66748 93.070061 122.945808 95.048462 31.899281 95.08519 157.215561 97.064598 484.194 105.069778 170.873718 107.085106 130.862411 109.064781 448.794312 115.055107 19.428444 117.069267 125.168907 119.086121 110.072166 121.064926 191.140869 123.080109 156.932999 128.062332 169.376495 131.086014 179.704376 133.064163 21.591497 135.080032 34.569675 141.068512 75.62011 143.085144 230.65361 145.100525 142.700745 147.080032 72.29895 147.116043 44.147537 152.063156 37.134628 155.086365 16.13246 157.09874 99.11499 159.118347 44.702812 163.11142 100.046425 169.1008 148.81189 171.116913 50.797237 173.095596 76.175575 173.131668 67.883575 175.112167 72.238449 179.083817 27.86754 181.09993 56.84729 183.115433 32.342251 185.092972 33.268757 191.106918 29.539616 193.100113 28.192884 195.115417 53.565445 197.136032 33.631313 201.122543 54.26577 201.130539 71.748993 203.141312 20.96986 205.101349 38.816925 209.133987 33.783123 211.109238 51.955692 219.139481 28.089781 223.109894 67.903236 227.143341 11.603077 233.12941 35.389095 237.126633 51.284122 239.144913 91.168999 239.179489 18.860279 251.13797 32.220722 251.177185 51.433079 253.15918 47.995033 255.174011 124.624916 257.152496 25.507763 263.142914 36.920589 265.15332 70.866112 267.12912 29.700207 269.187347 22.253735 279.170898 113.709953 281.154236 162.610214 289.157074 31.41267 297.185608 127.352264 299.16217 221.117889 299.170776 21.20507 301.177338 29.220085 307.164368 74.624397 307.17334 48.888756 315.196014 471.924957 325.172394 28.749453 325.180084 320.941376 343.175446 58.022835 343.19101 688.706299 344.201202 43.290829 361.183685 11.053355 361.201294 107.568222 END IONS BEGIN IONS TITLE=CCMSLIB00016267088 PEPMASS=328.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-823778 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12 INCHI=InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3 INCHIAUX=PTIFVLOBVCIMKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267088 SCANS=3167 63.022697 177.105087 65.038803 1236.579346 67.041794 205.252213 77.038727 890.723511 78.034103 842.598694 79.040825 89.147026 79.054176 2127.531982 80.048927 107.031761 89.038361 929.720947 90.033371 195.672653 91.041344 1049.289307 91.053734 770.205811 92.049316 1715.994263 93.048378 105.843201 103.053421 77.450233 104.049652 569.092651 106.064789 4228.25 109.050652 92.17366 110.060005 109.719818 115.053993 3899.323242 115.066582 203.517075 116.049347 2900.662598 116.061836 4777.445801 117.044586 783.533936 118.052437 17336.892578 118.064995 360.136749 125.015671 111.988594 130.064301 115.932106 131.059906 3118.32373 131.071411 71.553535 132.083115 136.091766 133.066055 83.768791 133.075989 7546.419434 133.092239 58.594673 134.061111 79.854866 135.057846 115.879227 137.015457 223.774796 142.065781 197.69455 143.060318 516.339417 145.077057 397.299225 147.0914 134.810562 149.012909 321.922607 151.031128 2379.619385 153.027191 109.967278 160.086716 1286.006592 176.026154 87.668823 178.040192 131.337418 198.101212 249.084213 253.048737 61.12001 255.064392 39.057514 255.070847 86.491386 257.083466 168.564087 260.118317 320.827545 267.064972 57.231052 268.078857 92.424408 269.084381 113.464691 273.126831 95.72654 274.13446 620.68689 283.099731 32.55014 284.102173 38.338722 294.081818 84.600235 308.098175 517.764893 310.018036 59.225277 310.045288 92.924103 310.109741 36302.558594 310.13089 229.709824 312.595032 40.032681 328.122162 497.712738 END IONS BEGIN IONS TITLE=CCMSLIB00016267089 PEPMASS=474.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9316234 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(cc1)OCc1ccccc1C2SCCN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C29H31NO3S/c31-29(32)23-10-11-27-26(19-23)28(25-9-5-4-8-24(25)20-33-27)34-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21/h1-11,19,22,28H,12-18,20H2,(H,31,32) INCHIAUX=XPYPRYWHRKICON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267089 SCANS=3168 56.049828 32.661655 95.013008 148.21434 96.081039 85.463158 115.055519 94.331062 128.061737 58.871147 129.068878 53.509563 141.068695 189.193817 143.048615 545.561768 151.053894 84.729958 152.061172 1826.218994 154.374512 11.242364 155.08522 807.372131 165.069595 3777.681641 165.082672 51.567944 167.061752 15.360656 167.085144 16758.605469 167.100037 68.326126 168.176849 16.067308 177.070938 337.340302 181.064041 18.162533 183.079514 485.337708 188.142639 143.48526 193.065765 505.668762 193.076828 39.065571 194.064255 41.641792 195.080353 218.084564 211.075485 1799.354858 211.089279 53.088863 221.056458 124.53756 234.129181 138.750153 239.049377 30.775709 239.059814 107.552406 239.070435 36397.855469 239.08136 13.966784 239.088943 169.223557 239.996124 23.266964 240.049759 11.770244 240.095169 18.464901 240.215912 14.767281 240.313293 12.274741 240.348267 12.41082 240.448059 31.904089 END IONS BEGIN IONS TITLE=CCMSLIB00016267090 PEPMASS=354.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=95240-93-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(OC(=O)c2c[n+]([O-])ccc2)ccc(C2CCCCC2)c1 INCHI=InChI=1S/C22H27NO3/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)26-21(24)18-10-7-13-23(25)15-18/h7,10-16H,4-6,8-9H2,1-3H3 INCHIAUX=PKTVPGYSIOIYJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267090 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267090 SCANS=3169 39.023911 873.503174 41.038956 395.578827 50.015602 764.785034 51.023426 4561.180664 52.018055 233.444595 53.00256 362.214508 55.054253 5778.530273 55.061863 128.85051 56.05003 185.050201 57.069885 1586.638306 66.034027 4889.447266 67.017693 994.539795 67.041321 244.474136 67.054489 220.42395 67.064552 91.710327 77.025604 229.571915 77.038139 445.262207 77.989449 121.544022 78.017647 115.222954 78.023712 118.313141 78.034126 100757.5625 78.044586 2698.117188 78.14341 74.06189 78.290504 343.523285 78.295937 312.0914 79.017342 149.929703 79.03022 380.279266 81.069504 552.956726 83.085609 2157.22168 83.093109 95.041145 91.054245 2148.196289 93.070503 164.187317 94.02874 5649.172363 94.913567 92.530731 95.013084 691.047852 95.036674 37596.976562 95.048691 239.164825 95.075867 64.08445 95.085197 172.061874 103.054329 203.286407 105.021019 2422.539062 105.069427 2570.867188 106.001434 86.016869 106.011642 115.844933 106.028961 129398.359375 106.040909 2768.820312 106.090958 96.943649 106.326836 301.5466 106.333687 154.438309 108.062279 83.713318 112.038261 776.954224 115.054214 413.858124 117.069122 266.710419 121.064102 521.532959 121.100891 110.033409 122.023453 12806.133789 122.037384 111.685448 122.065964 80.928497 127.025459 64.871132 129.068222 281.384003 131.084305 368.15567 132.088928 175.150848 133.065475 889.753967 135.081604 355.220825 140.033615 18606.617188 141.04718 93.520844 143.051971 101.090614 145.063843 155.255905 145.101181 114.553146 147.079971 509.58606 148.084732 96.010689 149.096069 253.989502 161.096741 129.610016 163.113693 201.397812 169.086517 134.169266 170.063019 119.806168 171.06189 109.775764 173.133728 138.993118 175.110733 66.874237 188.074234 98.215744 189.128021 550.58844 190.130295 83.552376 193.089203 83.948326 196.079117 148.38884 198.054794 832.156189 203.107635 109.450706 210.091492 521.923706 212.071625 85.002296 212.109833 143.887848 216.06546 5290.444824 217.158783 2732.497559 226.125351 72.111092 238.082428 200.53624 240.101501 500.664429 253.121735 110.699821 253.158066 92.850159 254.111954 188.566223 254.118286 610.759338 255.122513 213.853806 270.150757 258.285431 272.127747 13873.962891 279.161224 232.432922 280.132874 1787.302124 294.184296 890.399414 298.143585 13648.864258 298.168365 98.118584 322.17984 1334.582153 326.199738 88.854698 326.209869 453.764374 327.217499 70.180443 354.037781 73.455322 354.142487 65.205933 354.178802 168.13089 354.206787 97529.992188 354.22934 2534.416504 354.753235 176.141296 354.764923 217.084686 355.173157 161.419373 355.461578 86.983597 356.009644 84.117172 END IONS BEGIN IONS TITLE=CCMSLIB00016267091 PEPMASS=432.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SR121566A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1 INCHI=InChI=1S/C20H25N5O4S/c21-19(22)14-3-1-13(2-4-14)16-12-30-20(23-16)25(10-7-17(26)27)15-5-8-24(9-6-15)11-18(28)29/h1-4,12,15H,5-11H2,(H3,21,22)(H,26,27)(H,28,29) INCHIAUX=LYIQNVKSTSEEEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267091 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267091 SCANS=3170 41.039196 46.045616 55.054783 244.920593 60.044476 125.80481 69.069801 111.575706 83.073433 195.925156 88.039223 476.947845 96.08065 415.551361 98.096634 151.75238 114.054558 44.163174 114.091705 182.378159 142.086639 632.131714 291.091736 967.335022 343.123138 46.580624 432.172363 530.332092 END IONS BEGIN IONS TITLE=CCMSLIB00016267092 PEPMASS=380.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=etomidoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1 INCHI=InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3 INCHIAUX=ITIONVBQFUNVJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267092 SCANS=3171 42.034431 533.084167 54.033844 213.207718 56.049583 1695.573975 69.069916 1703.260132 77.038704 393.390717 82.064926 5415.844238 84.081093 2508.344727 97.088631 245.311188 98.096092 9278.011719 104.049446 1420.107788 108.079666 174.613907 110.096245 10930.460938 112.112053 31685.111328 112.124252 401.264832 119.046791 197.566788 132.043976 22248.222656 160.07579 27018.072266 252.101883 2419.599365 308.144012 196.489563 335.175171 38416.414062 335.193878 118.257912 335.202515 10.128185 335.233765 28.614676 380.233887 1617.676514 END IONS BEGIN IONS TITLE=CCMSLIB00016267093 PEPMASS=348.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=257892-34-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2ncccc2c(C(=O)Nc2c(Cl)ncc(Cl)c2)cc1 INCHI=InChI=1S/C16H11Cl2N3O2/c1-23-13-5-4-11(10-3-2-6-19-14(10)13)16(22)21-12-7-9(17)8-20-15(12)18/h2-8H,1H3,(H,21,22) INCHIAUX=FSDOTMQXIKBFKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267093 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267093 SCANS=3172 89.037811 397.921478 116.049179 6038.954102 124.988869 45.454845 130.065292 256.506256 134.059891 202.639923 144.044266 4316.605957 159.06749 4092.917725 160.077347 279.047394 170.047562 85.438957 172.039444 20597.380859 172.055527 287.911896 173.332565 25.440865 186.053772 201.28302 282.041656 58.714333 297.030701 903.733337 312.054871 316.333588 348.029633 11625.77832 348.053314 51.819939 349.022003 29.999977 349.053192 78.776253 349.067078 52.813747 350.011292 79.563904 350.027222 3053.641602 350.055298 102.670815 END IONS BEGIN IONS TITLE=CCMSLIB00016267095 PEPMASS=353.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Posatirelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O INCHI=InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24) INCHIAUX=DPNGIIPSQYKWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267095 SCANS=3174 41.039104 135.850342 44.049492 404.171936 55.018238 1551.974976 55.053993 219.398087 68.049019 115.12516 70.065079 35455.898438 70.075005 384.162231 70.307556 10.309627 86.096581 8590.003906 98.059784 10263.24707 115.086502 10125.194336 143.084473 178.545914 155.081818 73.548401 211.14389 4041.907227 211.162598 73.285583 END IONS BEGIN IONS TITLE=CCMSLIB00016267096 PEPMASS=479.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1H-Imidazo(1,2-a)(1,4)benzodiazepin-1-one, 2,4-dihydro-6-(2-chlorophenyl)-2-((4-ethyl-1-piperazinyl)methylene)-8-nitro- [CCS=223.809]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN(C=C2N=C3CN=C(c4ccccc4Cl)c4c(ccc([N+](=O)[O-])c4)N3C2=O)CC1 INCHI=InChI=1S/C24H23ClN6O3/c1-2-28-9-11-29(12-10-28)15-20-24(32)30-21-8-7-16(31(33)34)13-18(21)23(26-14-22(30)27-20)17-5-3-4-6-19(17)25/h3-8,13,15H,2,9-12,14H2,1H3 INCHIAUX=QVVQPLLGMHLYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267096 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267096 SCANS=3175 42.034328 88.461517 44.05006 935.606201 44.057209 34.190189 54.033566 171.352646 56.04987 743.213318 58.065178 216.824478 66.033379 57.769402 67.041489 128.162964 70.065025 659.682434 70.069321 84.34449 71.059776 476.612701 72.08091 4361.125 72.087044 127.322403 80.049347 213.851166 81.044708 148.703903 82.052498 317.768951 82.064781 214.2901 82.069336 65.152962 84.08075 954.383423 86.097305 159.357941 93.045273 80.697533 94.029343 126.337685 94.065208 17.432806 95.021553 84.338051 95.060104 195.641373 96.080933 105.163071 97.075798 824.645203 98.098572 300.149139 99.091637 6583.244141 99.106453 12.629526 105.046036 48.577763 107.061043 210.539062 109.039864 480.626221 109.078735 61.917027 110.083565 236.258484 111.091003 680.243469 113.106995 250.724258 120.042053 183.450806 122.084282 53.71804 123.055946 80.75692 123.09108 204.976379 125.015427 707.199951 125.107239 7029.208984 126.927277 11.877504 135.055649 74.816139 135.092422 107.952271 137.070007 229.498932 151.050644 41.552292 164.043259 17.409853 168.06752 37.657677 180.114044 48.690125 192.112854 111.440323 241.132309 79.495056 252.045441 60.423927 288.049988 58.503258 288.056427 118.289436 298.036194 296.043915 298.04895 68.696037 298.070679 32.829353 300.051086 186.37355 302.035126 46.833775 314.033112 27.92108 326.113068 54.819401 334.099121 71.122223 335.083893 89.02816 337.052002 58.335182 339.036713 26.314734 339.063873 344.604431 344.081818 111.947617 351.062012 55.665543 353.078888 12.2231 355.058533 126.085358 362.093719 520.236633 363.061829 76.803185 364.088074 196.0811 366.070038 46.045601 367.059479 1156.548706 367.078857 49.828537 379.055084 20.834305 380.068909 122.24604 380.090637 170.691666 381.07077 181.85817 390.077209 315.234436 390.121307 328.507812 391.06131 139.286728 392.097778 33.91143 393.079224 70.575203 394.068176 60.444889 408.086121 5008.697754 408.121552 117.305908 422.104889 24.440334 424.102386 36.222282 434.097473 104.556831 436.117157 1901.593628 436.140015 95.554451 477.140503 128.169586 477.147766 66.619797 479.158386 2021.349731 481.154388 266.890533 END IONS BEGIN IONS TITLE=CCMSLIB00016267097 PEPMASS=343.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALDOSTERONE [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267097 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267097 SCANS=3176 93.070114 118.02565 97.06427 228.587494 123.081047 53.255714 128.061554 58.762653 143.084152 118.970505 155.087662 99.69606 163.11203 53.246983 174.102829 79.617485 325.181671 36.189293 END IONS BEGIN IONS TITLE=CCMSLIB00016267098 PEPMASS=295.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adosopine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c2c(=O)c3ccccc3n(C)c(=O)c2ccc1 INCHI=InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20) INCHIAUX=KLSKLNWJEDXFSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267098 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267098 SCANS=3177 43.01812 298.753815 65.038879 554.943726 77.038925 373.915649 79.054199 66.466972 89.039642 49.883022 90.034264 150.099335 91.053757 217.232651 92.0494 1627.924805 93.033737 81.666267 105.032188 48.728992 106.064667 436.111572 116.049477 284.64212 120.044296 2566.064209 120.054115 148.239395 132.042953 183.052612 134.05983 915.669373 134.070404 49.103649 144.042114 71.764435 146.022888 264.677765 148.038879 670.196899 148.04715 28.820034 153.069427 56.612816 160.039825 68.242455 162.054199 165.143311 162.062851 41.454208 165.071503 44.983738 167.073181 223.787048 178.064972 86.151077 180.08078 321.619232 190.066254 150.336151 194.084183 143.502213 206.084305 125.891281 207.092087 242.134949 208.076569 83.851082 208.081177 37.138042 209.103683 100.486862 209.11113 65.898727 210.075455 79.453064 217.076569 174.897293 218.060486 100.917053 222.053452 52.511585 223.084686 127.125877 225.100677 149.636246 235.057602 13.585545 235.086334 2372.452637 236.068268 107.936691 236.085327 30.485292 238.073181 432.632904 253.083954 14.79946 253.096603 5736.45166 253.118439 55.34594 END IONS BEGIN IONS TITLE=CCMSLIB00016267100 PEPMASS=301.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=testolactone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2 INCHI=InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3 INCHIAUX=BPEWUONYVDABNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267100 SCANS=3179 41.041847 118.440163 43.019291 327.347839 55.017506 296.628693 55.053577 95.442398 65.039101 25.911093 67.054008 250.219086 69.033615 78.449783 71.049919 418.442444 77.038734 3195.327881 78.046059 43.862251 79.053719 570.890442 81.069603 251.132416 83.052185 123.088867 85.063744 83.774269 91.054352 2179.577148 93.070229 2085.966797 95.051056 257.214081 95.085716 137.285873 97.065338 51.485786 99.044334 338.909332 103.053833 308.608826 105.043648 57.30764 105.070274 1072.454468 107.048805 155.873123 107.085739 382.672699 111.043213 88.028946 115.053665 95.035927 117.070244 145.047836 119.08535 361.265045 121.032204 17.149561 121.064819 14048.283203 121.075989 208.392395 121.101364 341.124969 123.080971 219.071167 129.068008 45.110806 130.077057 77.704193 132.056717 94.941666 133.10051 176.254745 135.080109 241.87558 137.096298 62.805458 141.070114 65.824425 144.055801 142.04744 145.064896 155.599823 145.102509 185.319611 147.080078 1032.063843 147.120422 110.758804 149.094696 149.167068 158.070816 332.068726 161.095505 260.478973 163.108688 46.355042 171.080566 180.064453 173.094559 411.40976 175.11087 210.376068 195.079529 48.076736 210.103897 126.803658 225.127075 397.101166 241.154892 61.371346 END IONS BEGIN IONS TITLE=CCMSLIB00016267101 PEPMASS=417.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Methylprednisolone acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3 INCHIAUX=PLBHSZGDDKCEHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267101 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267101 SCANS=3180 43.018063 1427.0448 55.053783 51.771698 61.028175 63.968166 67.054276 62.286301 77.039261 78.104263 79.053688 224.392319 81.069298 370.363129 91.054718 725.182983 93.070389 446.519318 97.064018 192.522751 103.038605 129.587738 105.069893 1215.73877 107.085701 897.293091 109.066048 104.358925 111.043762 66.488647 115.054062 322.602509 117.069771 395.257446 119.050041 43.093914 119.086464 574.11969 121.065147 1555.448364 121.072258 127.728035 121.102379 75.390915 121.877747 14.337469 125.059395 109.977867 128.061554 61.362625 130.07637 52.022751 131.085541 158.438019 133.064453 198.693909 133.10173 542.061584 135.08049 2683.255127 135.102921 45.341454 137.062119 148.492584 141.070923 189.298935 143.085297 247.650223 145.06369 108.930176 145.102585 125.334503 146.071747 165.336761 147.115784 30.505678 147.12149 22.051479 149.094849 340.554382 153.091858 65.006844 155.070969 37.667053 155.083145 64.238708 157.099991 309.186798 158.074554 43.115192 159.080551 470.71756 161.096298 1552.990356 165.089981 139.482239 166.077515 105.683662 171.079132 221.583557 171.117172 84.173523 173.09761 601.345276 175.110657 235.178528 177.088242 214.263626 181.103134 15.561563 183.081451 124.877708 185.096725 1178.168457 185.13652 61.093258 187.112503 778.813171 189.09169 276.938202 191.10759 145.850342 192.09256 19.128721 193.103439 125.677193 195.117554 21.937284 199.110535 194.468704 201.129547 132.346466 209.097275 101.021996 211.111237 876.376099 213.126877 232.204971 215.107697 58.028625 222.102127 100.342445 223.111084 247.015305 223.150101 59.159191 224.119537 101.274124 225.127502 239.383728 225.163895 21.670595 227.106644 116.546669 227.144058 75.911118 231.138245 69.436287 233.132568 26.237509 235.114334 120.123749 235.14595 51.899086 237.125961 420.563873 238.126266 23.707741 241.157013 100.949211 245.095703 29.729572 248.118408 106.317818 251.105682 42.877407 251.143478 940.148438 253.15918 1477.094482 253.170609 24.994162 261.127014 247.460907 263.146027 239.398071 265.150208 121.082497 277.158875 129.025925 279.137787 252.058578 279.176086 345.602905 287.142609 53.190933 288.151306 157.198105 293.15332 49.447033 293.191925 219.155258 297.145966 163.781845 297.181915 75.672203 303.175781 283.929901 309.183105 24.353445 321.18399 294.843536 339.160278 30.110889 339.189941 18.212172 339.196381 183.850006 381.208679 37.025566 END IONS BEGIN IONS TITLE=CCMSLIB00016267102 PEPMASS=399.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS030502794 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C INCHI=InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3 INCHIAUX=AAPZMQVULRVUEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267102 SCANS=3181 41.038582 102.128448 43.018139 3654.645264 43.024441 83.770988 55.018581 149.216019 55.054298 509.575134 57.033318 189.14743 59.050098 69.384949 61.028896 99.341942 65.03978 75.23143 67.05442 634.213806 69.034134 330.092529 69.06974 276.256134 71.013107 112.116554 71.049507 196.210083 77.038849 580.460876 79.054543 588.872925 81.070374 603.735718 83.048737 126.817596 85.06424 79.170158 91.054764 1669.433594 93.069855 926.634033 95.048325 147.10936 95.085648 556.429993 97.064835 305.688965 101.023117 356.418213 101.062042 142.883469 103.053635 120.437157 105.070007 1553.681274 107.048462 388.255402 107.085472 1032.390991 109.066124 247.62851 109.100716 226.60701 111.080078 232.510605 113.060242 84.681183 115.054077 522.272766 115.077209 72.522453 117.054375 174.929062 117.070686 698.174194 119.08593 1731.341187 120.056763 113.526688 120.093361 62.880627 121.064667 4405.660156 121.071205 103.185799 121.100395 304.898987 123.081169 360.692291 125.096054 63.96339 128.062088 337.050751 129.069992 539.399963 131.086594 460.936371 132.057327 573.412659 133.101746 682.637512 135.080383 1586.184204 135.086884 88.529442 137.061996 67.703377 137.096344 225.21669 139.074356 105.493515 141.069824 220.780869 143.084564 279.593445 144.057907 178.641541 144.094406 63.141792 145.064453 574.589661 145.101151 679.216858 146.072571 236.338089 147.080582 7752.919434 147.095566 127.980331 147.117538 167.893051 151.076355 103.071556 153.069931 142.8741 153.091782 237.613754 154.078644 71.619743 155.085464 451.978088 157.100754 163.855103 158.071884 693.363831 159.080627 1065.928711 159.115845 192.188431 160.089035 132.832382 161.096085 826.790771 161.103119 122.05027 163.075012 55.237854 163.112427 142.670303 165.070786 100.063316 165.0905 212.011963 168.093719 75.145805 169.065491 142.031326 171.080368 2459.088867 171.117111 120.313118 173.096161 3594.675537 176.118362 53.121494 179.087875 110.814651 179.107605 231.980606 181.101028 68.300735 182.069168 119.509171 182.106445 149.49118 183.080856 163.785034 185.096313 624.687927 185.132065 145.602509 187.111053 450.991516 190.076218 125.676178 192.093948 160.399261 195.081512 421.32373 195.115906 199.585098 197.0961 881.961548 199.111328 662.122253 203.105591 68.494102 205.100937 79.488899 205.12294 115.041367 207.117645 165.659973 208.088287 192.761658 209.094879 567.155151 209.132278 94.217316 211.111664 1021.453674 211.149979 58.159725 213.12709 463.105927 219.117233 219.438568 222.104034 331.641022 223.111191 1102.525024 225.127029 1206.115234 227.106964 97.429184 230.110703 51.564213 235.112305 380.400726 237.127518 1438.47644 239.142975 2093.577148 245.100281 65.579987 247.109268 134.036026 248.118134 208.448715 251.106491 78.462654 251.13678 64.639824 251.143448 418.085114 259.112732 137.788147 262.136383 109.876816 263.143738 266.976898 263.180939 62.71104 265.159332 896.888733 274.133789 159.687302 277.159393 188.182114 279.140778 198.337601 279.162445 66.975349 279.174591 738.316528 288.15155 419.975616 293.189636 362.852692 299.199158 104.539711 303.174286 571.891785 306.1633 63.533379 308.180359 58.106361 311.166687 61.834717 321.18399 406.365631 321.192841 149.225952 339.185364 65.446007 339.196228 210.580078 399.218048 181.842514 END IONS BEGIN IONS TITLE=CCMSLIB00016267103 PEPMASS=368.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carboprostacyclin [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21 INCHI=InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25) INCHIAUX=XZFRIPGNUQRGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267103 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267103 SCANS=3182 39.023563 68.0 41.038654 97.0 55.018051 230.0 55.054615 796.0 57.033344 149.0 57.069321 218.0 63.15303 105.0 67.054108 667.0 69.070366 282.0 71.053001 50.0 77.037498 118.0 77.950012 95.0 79.053947 732.0 79.527611 135.0 81.070183 326.0 81.091316 84.0 83.084892 210.0 83.792175 78.0 85.027351 88.0 90.871078 94.0 91.054054 1682.523438 93.069458 858.425842 95.049538 219.0 95.085739 674.0 97.063675 90.0 105.069305 792.0 107.084114 302.0 109.097755 94.0 115.055649 193.0 117.069305 728.0 118.086662 11.0 119.085487 164.0 119.159203 50.0 129.070786 157.0 131.086472 837.0 133.10231 181.0 135.081039 211.0 137.096924 118.0 143.086746 246.0 145.090179 100.0 145.101532 129.0 147.080887 226.0 151.07663 171.0 151.147308 94.0 153.129089 84.0 155.083313 247.369568 157.101379 174.0 159.078537 88.0 161.135406 115.0 163.115219 72.0 171.118637 446.733337 173.094299 27.0 177.087265 199.0 183.114517 110.0 189.128876 205.0 195.121948 82.0 195.139496 87.0 199.113098 57.0 199.119751 131.0 199.14856 103.0 203.180481 139.0 209.13147 89.0 213.126144 141.0 213.164093 100.0 217.12413 89.0 218.132004 85.0 228.184937 70.0 231.138702 108.0 231.17453 82.0 237.166107 116.0 241.19577 127.0 245.156082 109.0 251.178177 77.0 259.173767 71.0 264.183899 103.0 273.220184 63.0 280.214081 76.0 297.219849 92.0 299.169861 31.0 315.233826 460.0 993.964294 90.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267104 PEPMASS=581.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-009 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNC(=O)c1cc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2)c(Oc2c(OC)cc(CC(=O)O)cc2)cc1 INCHI=InChI=1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32) INCHIAUX=DKSKRBVXRDGYAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267104 SCANS=3183 57.069923 602.479126 79.054909 106.255165 106.06501 451.496735 107.050034 366.924103 108.044228 93.228577 120.045044 229.904922 120.081642 141.254593 121.065407 247.644409 122.059402 334.33725 133.040329 82.590668 133.053986 121.335503 136.075317 1335.710327 148.074524 95.469582 149.072525 324.772156 163.088623 156.389832 166.064148 250.187256 181.048706 550.927307 183.068634 154.275253 196.076035 418.759003 199.064178 953.862976 208.125275 87.147667 210.087753 175.873001 212.070831 697.414795 214.08847 128.697586 225.077866 251.706268 228.101761 1295.040771 239.083191 77.818665 240.06662 132.966919 242.069977 295.112 242.081299 592.476929 253.073685 64.161247 254.080826 134.859421 255.07959 280.261047 255.090729 157.712372 255.111389 85.92617 257.092346 277.442413 258.077087 551.844666 269.093262 119.214417 271.085205 136.617828 271.107513 2007.614136 273.099976 4146.589844 273.111145 60.584164 274.09436 37.395752 285.083313 213.912582 285.12381 333.232758 295.145233 218.739487 299.082031 131.234497 300.086334 4932.627441 301.128998 79.335503 308.151581 352.202576 311.139496 175.295334 313.154785 179.698166 314.099579 148.461929 314.141724 141.569504 316.105194 8305.077148 316.12619 73.563499 317.968231 48.7785 325.152405 477.37326 327.171173 1654.03418 328.147675 75.650917 329.113647 3701.902344 330.108398 152.463089 330.120789 4684.402344 330.173645 30.2215 331.56189 16.946251 340.141205 433.764038 341.14798 664.961609 355.166351 1196.821655 357.144897 518.134094 371.158936 629.155762 372.167938 17259.089844 373.194702 94.147087 507.999969 791.493408 581.090332 170.408752 583.093811 84.382751 END IONS BEGIN IONS TITLE=CCMSLIB00016267105 PEPMASS=603.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-009 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNC(=O)c1cc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2)c(Oc2c(OC)cc(CC(=O)O)cc2)cc1 INCHI=InChI=1S/C26H26Cl2N2O7S/c1-3-4-11-29-26(33)17-6-9-21(37-22-8-5-16(13-25(31)32)12-23(22)36-2)20(14-17)30-38(34,35)24-10-7-18(27)15-19(24)28/h5-10,12,14-15,30H,3-4,11,13H2,1-2H3,(H,29,33)(H,31,32) INCHIAUX=DKSKRBVXRDGYAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267105 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267105 SCANS=3184 124.08696 53.080544 189.043884 45.310875 214.108246 30.586704 215.090775 84.312134 327.17038 53.152439 350.152039 190.165695 350.159637 508.672333 394.148468 282.698395 603.073425 1904.630249 605.072693 699.193298 END IONS BEGIN IONS TITLE=CCMSLIB00016267106 PEPMASS=279.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimethocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1 INCHI=InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3 INCHIAUX=OWQIUQKMMPDHQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267106 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267106 SCANS=3185 37.00489 80.572685 39.019985 534.936768 41.035645 739.475464 42.031471 75.092674 44.046787 478.222473 44.427437 20.109646 45.031078 125.41713 46.062473 36.885262 56.047356 391.495087 58.063389 6672.728027 58.068996 82.112022 65.037148 8444.543945 65.045807 130.405975 69.068085 1039.892456 70.063858 605.90094 72.079063 733.115906 74.095329 1284.942627 77.037445 569.655029 77.045914 85.912308 84.079964 356.148682 85.087852 155.518295 86.095444 39955.519531 86.10685 124.861336 86.134514 60.539883 86.365318 43.625462 87.092285 70.904526 92.048775 44199.941406 92.059769 595.588135 92.124565 16.462137 92.326683 114.102272 92.332718 58.981911 92.481491 30.556908 92.731583 23.989517 93.604668 11.551019 94.064743 1226.956421 94.221443 35.272392 98.095329 2921.012695 110.059959 487.358093 112.111671 802.007568 113.119286 808.528076 120.026619 171.832764 120.033218 73.256447 120.043892 109500.84375 120.057701 1484.652954 120.074158 13.368085 120.139122 43.82119 120.238182 29.565029 120.362694 136.742783 120.776115 32.783974 120.843842 28.856194 120.856453 28.673714 121.005013 12.208136 121.01384 19.394758 121.026123 27.599916 121.040848 345.596527 121.403091 16.900366 122.611511 34.410618 138.054352 1296.122314 142.158676 13492.780273 142.168777 175.442261 160.169296 3532.638916 206.118057 1524.465698 279.206512 786.444336 END IONS BEGIN IONS TITLE=CCMSLIB00016267107 PEPMASS=451.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-{[4-({[(3-Isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid [CCS=213.385]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21 INCHI=InChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29) INCHIAUX=PNURFGPXCDPKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267107 SCANS=3186 112.261261 11.0 135.053726 80.0 153.101303 1592.0 275.136688 862.997437 318.12616 11.0 384.105408 11.0 397.154877 11.0 451.215637 76.0 619.633484 11.0 642.007019 11.0 670.81665 11.0 822.816284 11.0 1098.35437 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267108 PEPMASS=429.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-{[4-({[(3-Isopropyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)carbonyl]amino}methyl)piperidin-1-yl]methyl}cyclobutanecarboxylic acid [CCS=217.526]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(C(=O)O)CCC3)CC2)c2ccccc21 INCHI=InChI=1S/C23H32N4O4/c1-16(2)26-18-6-3-4-7-19(18)27(22(26)31)21(30)24-14-17-8-12-25(13-9-17)15-23(20(28)29)10-5-11-23/h3-4,6-7,16-17H,5,8-15H2,1-2H3,(H,24,30)(H,28,29) INCHIAUX=PNURFGPXCDPKGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267108 SCANS=3187 44.047318 228.930801 65.037231 89.39724 67.052773 1987.418579 67.061768 26.472694 68.048058 125.910896 69.06855 154.668381 82.064072 99.846413 85.063026 99.788231 94.063728 275.6203 96.079948 80.450691 97.088608 240.482742 108.076561 44.557392 108.081032 80.315872 109.084641 58.169537 110.059761 2048.426025 110.068909 77.938225 110.095535 1258.578735 135.054977 402.99942 141.101669 355.010468 153.061996 42.575264 153.075455 89.88504 153.088577 137.391296 153.101868 43440.785156 153.114304 63.229664 153.118866 135.984497 153.170746 18.357742 153.183716 21.549543 154.011276 18.397154 154.033356 31.807043 154.116882 43.45377 154.245178 27.431536 154.458038 11.344106 154.485626 39.247196 177.102417 140.138962 182.117249 65.662964 207.148117 72.719574 210.148499 59.903999 225.121796 416.647278 253.101715 48.145817 253.154297 27583.613281 253.173492 131.748688 254.146744 36.3694 254.354004 17.753733 254.595673 18.413818 255.080627 14.223949 255.156677 18.839697 329.197388 280.824249 429.249969 91.234673 END IONS BEGIN IONS TITLE=CCMSLIB00016267109 PEPMASS=446.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=752239-85-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CO)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1 INCHI=InChI=1S/C21H23N3O6S/c1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H,22,23,26) INCHIAUX=RIIDAVMUCMIWKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267109 SCANS=3188 39.020103 61.141533 41.035374 35.270344 52.015919 102.770119 53.023766 462.599426 55.026646 72.097069 59.047352 102.615639 77.037941 37.758709 78.045036 72.640083 80.035271 793.184753 80.041855 179.512802 92.024002 48.071297 96.054314 140.717346 96.059334 55.077717 98.070747 395.875458 99.055679 167.586395 102.04586 33.287697 108.02095 171.10611 115.05378 78.917824 116.061501 161.444443 118.040947 60.22298 124.049828 1309.009766 128.061493 520.660217 128.069977 45.60326 131.047104 114.286362 140.064346 103.810677 154.064514 68.689354 155.083466 32.12434 156.056595 196.00972 172.04686 59.429199 183.062576 30.469589 183.068222 103.263672 184.051743 1398.157349 186.069092 47.281254 193.032944 38.020874 211.062225 424.029175 213.053772 132.900726 263.036652 120.592712 265.052856 118.465469 291.021423 68.805336 291.032532 2480.636475 291.099823 467.488586 309.106079 54.907761 342.090363 34.207397 349.074463 1017.337097 349.142639 88.433128 350.073425 132.635468 369.92099 24.770695 370.085327 13998.62207 388.095184 3236.578857 388.135956 35.002895 390.093292 12.046962 410.116699 262.523926 428.111176 80.362999 428.127258 7119.870117 428.143982 67.555199 429.556488 31.231434 430.121643 131.574158 446.13736 1870.62915 446.159851 28.091133 END IONS BEGIN IONS TITLE=CCMSLIB00016267111 PEPMASS=412.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZD-6888 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc(OCc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2CCCCc2n1 INCHI=InChI=1S/C25H25N5O/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)31-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25-27-29-30-28-25/h3-4,7-8,11-15H,2,5-6,9-10,16H2,1H3,(H,27,28,29,30) INCHIAUX=AWZMTWHHQXOWQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267111 SCANS=3190 43.01725 19.783434 77.037331 1203.528809 79.053268 981.742371 80.048233 1664.391479 107.07235 57.047256 114.04438 99.316147 129.044815 932.64502 129.07222 55.362442 139.052017 45.965015 140.048813 386.284363 150.090897 500.133545 151.054199 620.881165 152.04953 67.461388 153.070145 1518.745972 161.083588 217.057648 163.054031 116.355331 163.098907 698.573364 165.070328 995.63562 166.065002 254.21814 176.106812 1669.289307 177.056396 53.640114 178.065186 1435.657959 178.076889 580.893677 178.086105 39.551205 178.122391 46291.4375 178.140121 476.870087 178.409027 20.160391 178.665054 25.248671 179.063812 137.743942 179.072922 1869.502441 179.319351 25.994402 179.34079 19.486845 180.060532 26.783083 180.080597 7060.036133 180.091537 26.77836 180.48259 19.850294 181.074677 148.637741 190.06543 1702.78479 190.096237 19.358582 192.067047 1170.633057 192.080261 2332.880127 196.077164 86.516655 205.075912 1430.578979 205.098511 72.161324 206.083923 3657.416992 206.976578 70.468971 207.080048 76.543449 207.091812 34656.707031 207.101456 85.168808 207.902618 17.327715 208.115952 97.150703 209.447952 25.077505 235.097061 928.207458 369.197662 1853.218506 370.220642 76.964401 413.216644 53.404709 END IONS BEGIN IONS TITLE=CCMSLIB00016267112 PEPMASS=317.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ATIZORAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CC3CCC2C3)cc(C2CNC(=O)NC2)cc1 INCHI=InChI=1S/C18H24N2O3/c1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11/h4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21) INCHIAUX=LITNEAPWQHVPOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267112 SCANS=3191 41.035522 138.302795 51.02039 74.575523 53.036251 175.514343 55.052147 1906.309692 55.057335 65.38279 55.060833 23.969999 56.047348 724.107117 58.026314 99.258362 58.480263 30.04953 65.036629 549.028442 67.052742 8113.530273 67.060287 95.728653 67.659912 10.084013 73.038193 167.09166 77.037895 601.28009 79.052429 287.797028 82.027672 106.752579 85.03875 1886.996582 91.053062 941.726013 93.069054 2798.960693 93.078659 72.913979 94.040314 1202.950195 95.059662 80.126053 95.084709 14103.946289 95.096878 74.439209 95.911957 16.417353 99.054382 47.669456 103.05352 3196.875 105.033302 60.543419 107.049576 506.137146 115.052483 47.622475 116.061752 388.159302 118.064522 199.354019 119.048195 143.710831 121.062492 115.294518 122.035446 1842.42041 122.04567 78.22242 124.051849 170.594833 128.04924 102.594513 131.049347 1238.335327 133.064377 188.552551 135.043045 785.180054 135.079651 143.97995 137.059402 22779.085938 137.072464 121.510902 137.088531 39.319267 138.113541 22.262377 146.061249 240.883926 148.052475 144.725586 150.067749 671.203735 151.077423 60.871418 161.059799 200.952179 163.075897 1335.254639 164.067139 24.006603 175.064713 56.155098 176.069153 120.827316 177.055191 1080.784912 178.050385 221.416641 178.086975 238.357376 179.071335 98.74617 188.069733 84.714462 189.054169 317.604767 193.096161 51.748962 194.080139 102.612282 206.08136 2134.45166 206.102463 41.248158 208.083267 205.380646 223.107742 15519.532227 223.126236 88.607643 224.088409 17.217331 231.136444 67.197823 317.184601 164.559753 END IONS BEGIN IONS TITLE=CCMSLIB00016267113 PEPMASS=322.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tivirapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3 INCHI=InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21) INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267113 SCANS=3192 39.022953 1398.672485 39.027058 164.948257 41.038738 2439.96875 44.979801 106.540901 58.064758 1852.306885 69.06945 8778.673828 69.077682 154.390549 153.020737 752.638977 161.015961 104.13649 162.023911 198.025009 169.983368 340.106384 178.043335 140.493439 184.99382 106.174644 196.99353 12317.587891 197.011703 41.066383 202.054565 160.817535 211.010986 96.125084 235.010208 130.369415 237.023788 1269.985352 252.034912 265.991333 254.051498 7565.840332 END IONS BEGIN IONS TITLE=CCMSLIB00016267114 PEPMASS=353.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sch-37370 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1 INCHI=InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3 INCHIAUX=FLTBEMVEAFMWDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267114 SCANS=3193 43.017746 487.527374 44.049259 68.475807 65.038612 59.366245 80.048843 205.043182 82.064682 1198.841675 82.077278 42.300869 86.059822 606.278076 93.057442 169.925034 124.077194 58.599541 130.064011 50.37727 131.072754 41.518604 142.075974 47.689056 192.079926 46.743713 193.088013 135.866684 214.040482 236.393646 214.048447 55.922291 217.089508 44.483578 219.100006 100.040787 226.041931 47.691143 228.050888 29.881046 228.058182 231.215912 229.066513 270.004822 230.053574 33.799671 230.097641 83.122162 231.063004 82.405739 231.104965 332.683594 243.102081 39.401695 244.106186 16.276087 244.113434 159.464798 246.126144 152.832123 252.058685 171.211533 253.062027 221.807358 257.121552 13.107915 258.127289 1957.294067 259.118042 84.273773 259.135895 10673.556641 259.152679 71.179428 259.157379 55.499641 266.073456 554.50238 267.071381 70.782639 267.081299 2367.957031 267.099121 112.410812 268.091309 276.8302 269.078064 266.653015 278.074219 172.856766 279.071777 34.398209 279.081604 1822.993286 279.094879 38.069981 281.076355 207.837143 281.097046 2072.559326 282.103729 3369.187744 283.094269 200.349991 284.114319 54.888065 292.085541 280.258667 292.098419 103.605377 294.088562 127.505119 294.104492 13745.344727 294.12674 112.649483 296.119812 65.446869 309.112732 196.36142 311.131165 6657.271973 312.142883 22.024677 313.118347 83.947777 318.173096 211.563522 335.130341 71.845184 353.128296 33.571716 353.141998 12614.587891 353.160736 93.261292 353.171753 22.134052 354.131836 203.587524 354.50238 32.480465 END IONS BEGIN IONS TITLE=CCMSLIB00016267115 PEPMASS=362.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid [CCS=183.68]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1 INCHI=InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24) INCHIAUX=BXTGCIBGRDGLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267115 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267115 SCANS=3194 43.023849 68.041336 56.044598 64.386803 58.061054 387.153656 68.045822 99.524284 70.061951 929.035217 72.078026 136.810608 82.062439 306.895905 84.078712 190.617676 86.058304 62.006741 86.093857 100.526581 96.079811 162.290115 97.074638 365.517487 98.082138 1342.428711 106.064362 120.920471 111.090828 202.167923 113.106514 259.076294 114.054657 164.586029 117.055634 51.48724 120.081009 82.850563 124.098839 296.3573 126.090508 72.436745 130.065948 68.651482 131.060364 725.251465 131.072052 68.420921 132.081451 143.336823 148.087006 1213.212524 157.074493 179.636353 157.097595 621.807678 171.11084 140.108963 174.104431 376.90274 183.111786 86.714172 201.122528 51.579342 260.186646 72.470139 261.134247 117.885139 261.143188 62.266598 274.202393 181.165863 299.151825 276.145142 304.175323 432.740845 316.173553 209.029251 318.1875 181.076859 318.195465 96.341667 345.156769 408.515259 362.181213 1366.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016267116 PEPMASS=313.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TIOTIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1 INCHI=InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18) INCHIAUX=YDDXVAXDYKBWDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267116 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267116 SCANS=3195 42.026226 282.592285 43.02206 2610.150635 44.042263 74.092453 44.972633 1878.70813 57.040337 246.352127 58.990574 107.956276 61.007221 329.531738 67.025131 88.004997 68.020668 1020.611145 69.041481 2412.746338 70.991653 11878.241211 79.027092 517.2854 82.038094 544.396057 83.058235 210.695541 85.048683 3363.355225 85.057343 30.884169 86.004066 4671.20459 87.002518 209.893204 99.065384 857.765259 100.085304 85.379204 101.015785 299.741028 102.0103 151.14093 103.032036 94.972748 110.999855 1224.712036 111.006706 83.907532 113.015915 32636.105469 113.026451 121.088409 115.010185 491.545135 117.047348 3006.925049 125.081955 233.25354 126.021736 54.701797 128.026382 234.504745 138.01178 14525.631836 144.986176 223.770874 155.0383 20073.798828 155.052124 69.645828 157.034744 258.510071 157.05629 162.108765 159.069778 694.642578 164.08075 65.143883 169.98204 70.817802 173.018753 151.074234 180.034088 1245.100342 192.03569 81.555557 195.042419 94.846077 198.015442 746.901367 212.004425 311.498535 212.029099 60.191528 220.050751 249.70723 229.058365 342.34726 240.038589 271.23761 254.052673 395.511627 265.030945 315.263824 271.082794 142.058228 296.077515 593.45813 END IONS BEGIN IONS TITLE=CCMSLIB00016267117 PEPMASS=356.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZD-2486 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25) INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267117 SCANS=3196 43.00993 89.2994 55.048798 269.13974 59.045177 331.124786 78.031502 126.582832 80.047241 1770.053345 83.045937 116.566864 93.055237 1425.406372 94.051697 251.450119 105.054924 61.267467 106.051598 335.228027 106.063744 265.915192 107.059113 7052.873535 107.072174 183.106781 108.056526 277.358887 120.043602 910.188843 120.052238 154.983002 121.051155 1104.971313 121.075302 3332.718506 133.076874 645.532837 134.059464 963.226624 135.066574 1419.653442 135.092072 572.539917 148.07518 1006.802368 149.106888 388.186798 162.091095 152.454086 255.137283 1535.883301 277.154297 158.278458 338.186035 721.246216 356.197296 17840.136719 356.222748 104.946098 356.787445 18.133734 END IONS BEGIN IONS TITLE=CCMSLIB00016267118 PEPMASS=372.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-751 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)Nc2c(Nc3ccc(O)cc3)nccc2)cc1 INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20) INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267118 SCANS=3197 54.028751 689.350403 55.041618 144.590179 81.042679 896.205078 82.050438 5052.472168 93.031357 140.269806 93.043266 277.619293 94.040016 130.092865 108.054054 333.967621 120.043564 1089.209229 133.06163 85.593422 146.071167 2528.90625 146.08046 220.101212 146.088409 37.180477 155.056824 41.863914 157.052567 53.860264 158.073303 199.018265 172.086334 347.404999 173.095108 530.885071 174.08017 161.135422 183.056519 69.139267 183.077682 272.763245 184.05957 46.503613 185.070679 392.820862 199.07048 86.724991 199.076141 211.949615 200.072769 90.484688 200.08223 36748.242188 200.096176 74.205933 200.101913 108.760239 200.112106 55.692596 200.797699 66.689354 200.989105 35.629089 201.06575 28.241007 201.07724 100.383003 201.089767 40423.917969 201.107758 224.659073 201.227768 38.89481 201.243195 21.864252 201.546875 13.315795 201.750244 18.283073 201.775909 14.980116 201.866211 10.348671 202.015793 10.649291 202.077209 16.779001 202.320908 13.345774 202.618973 21.247358 372.100464 395.368134 END IONS BEGIN IONS TITLE=CCMSLIB00016267119 PEPMASS=315.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dantrolene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 INCHI=InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20) INCHIAUX=OZOMQRBLCMDCEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267119 SCANS=3198 55.027245 60.456028 93.042702 41.350712 102.044792 144.816223 104.0233 129.291199 114.046608 150.710373 120.019501 49.264351 143.048355 47.164825 150.018738 121.518692 160.038132 110.009476 169.05188 106.463928 216.052734 52.674038 END IONS BEGIN IONS TITLE=CCMSLIB00016267120 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flutrimazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1 INCHI=InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H INCHIAUX=QHMWCHQXCUNUAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267120 SCANS=3199 183.058609 155.052734 204.079346 186.745834 224.086945 71.225906 231.094818 178.113892 249.08168 61.815796 251.097443 1282.24646 269.089813 187.066666 347.133209 316.628021 END IONS BEGIN IONS TITLE=CCMSLIB00016267121 PEPMASS=253.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=105365-76-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(Nc2ncnc3c2CCC3O)cc1 INCHI=InChI=1S/C14H12N4O/c15-7-9-1-3-10(4-2-9)18-14-11-5-6-12(19)13(11)16-8-17-14/h1-4,8,12,19H,5-6H2,(H,16,17,18) INCHIAUX=YKTSVZRWKHWINV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267121 SCANS=3200 39.01619 187.028122 51.016582 154.725494 53.033283 2534.290527 54.029705 97.629234 56.044498 411.224609 63.019119 539.242981 64.014786 204.342239 65.034782 5707.179688 75.020172 136.88591 78.031258 479.707672 80.033791 84.163994 80.046928 24699.199219 80.059074 200.294373 80.65535 31.206774 81.034592 69.36364 81.044418 146.673798 90.031639 4291.974121 91.045288 121.680923 92.047348 1980.934448 101.037392 346.032074 102.032509 992.472534 105.042992 328.983948 107.059196 3561.748779 107.065514 104.948303 116.035583 296.313721 116.048508 90.499107 117.044502 653.684448 118.051285 1077.682983 120.043961 137.631027 127.042068 94.197861 127.053513 432.761322 128.049088 1033.653931 130.039505 1121.827148 140.04837 108.764702 141.05751 126.680923 142.052521 373.297668 144.055588 283.0849 153.044449 2277.471191 153.057907 265.531158 155.059967 3221.924561 157.050507 89.215683 164.049454 626.878784 165.044556 188.577545 167.058762 164.472366 179.059143 138.878784 180.055832 1100.705688 181.07663 540.072571 191.061157 1277.704102 193.063034 1209.880005 195.07785 321.384705 204.056793 89.853836 206.072174 914.50946 207.064331 236.319504 208.086914 5337.058594 217.062363 174.042786 218.07196 1402.217651 220.075119 560.252258 232.068375 71.645271 233.081543 1417.072021 235.09787 20790.501953 236.23822 41.836006 236.840958 34.930481 253.109863 405.887665 END IONS BEGIN IONS TITLE=CCMSLIB00016267122 PEPMASS=358.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Danofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC2CC1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1 INCHI=InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26) INCHIAUX=QMLVECGLEOSESV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267122 SCANS=3201 42.026543 364.119904 44.041992 57.277885 67.050301 439.995514 68.046471 433.932495 70.061752 849.984924 77.036949 137.317703 79.050804 163.117218 80.048187 459.997833 81.05545 636.158569 84.078392 437.805389 94.063339 1426.455688 96.078949 2558.410889 148.055222 93.461685 154.064178 71.201622 168.069901 123.551315 184.063385 44.987068 192.069138 111.87841 196.062088 41.372204 202.06601 339.458557 215.062103 124.689896 219.093735 221.285507 227.09726 37.744202 229.077087 410.988617 231.092361 340.824707 242.084442 74.084503 245.108093 498.184418 253.121155 147.933029 257.109375 848.754395 271.127014 281.204132 273.127014 56.883244 283.123657 1883.230835 294.159943 263.62915 314.165741 1093.887817 358.154968 446.301941 END IONS BEGIN IONS TITLE=CCMSLIB00016267123 PEPMASS=446.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NARCEINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1 INCHI=InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267123 SCANS=3202 42.027504 407.714691 45.026325 83.47139 46.058949 124.092628 56.045128 209.273376 58.060551 27660.613281 58.069664 234.617538 67.049065 67.844513 71.070374 103.927811 72.077087 135.637192 73.082542 60.382717 76.027039 64.931213 77.03553 145.286667 79.050964 58.265217 91.053421 177.416245 103.052826 95.396797 104.022682 79.914772 105.06823 82.082825 107.047363 120.898888 107.084557 95.135834 115.054276 68.354225 119.047379 93.832336 121.063782 145.785934 122.035492 310.083344 131.049271 263.415375 133.029541 54.23592 133.064163 144.755188 135.044174 335.588806 135.077957 95.879089 137.059113 226.613174 147.046112 140.186447 148.0159 63.708435 149.016464 57.298553 149.060318 176.138138 150.030838 53.216072 151.038513 83.761742 151.073959 202.787338 159.042404 63.928665 160.052231 152.079147 161.022949 57.279602 162.032974 76.943054 163.039597 340.36734 165.054367 1300.936401 175.074814 248.236511 175.100342 62.680027 177.018097 95.602097 177.055328 105.919106 179.035324 156.566849 179.069687 215.742493 189.055557 410.529846 191.070526 82.205635 193.049591 1825.476318 193.077621 52.608074 193.085876 75.742416 195.066132 154.736923 203.070984 198.899643 205.047897 104.745316 207.065384 1026.800415 209.043106 288.873322 209.072418 93.844002 217.050232 232.963715 218.081512 316.71402 220.094589 74.107056 233.104507 1091.992432 234.115158 87.771988 246.113235 158.027496 247.074722 88.134026 254.093903 78.721283 263.064178 87.989815 266.05838 61.892506 269.118713 74.704918 274.066101 94.33976 276.081696 101.488518 277.051758 106.275475 277.084686 80.228287 279.065613 99.8591 279.101685 158.940704 290.05719 52.027645 291.064484 134.470963 292.073792 389.533142 295.0979 112.078201 296.106506 230.911835 298.082092 62.070721 299.093964 203.460602 304.075195 90.71637 305.08197 229.861267 306.093781 130.469498 307.086182 123.318695 307.097168 821.577087 308.109497 217.931076 309.075989 103.387405 310.078003 86.580437 312.100433 137.862854 313.10907 209.791916 319.061768 98.043457 320.067444 409.63739 321.114105 69.355377 323.091431 284.320374 324.089874 57.419792 324.09967 1737.530396 324.120667 52.761047 325.089081 72.994965 325.118286 62.566811 326.08139 63.397827 326.100037 68.907127 327.086517 420.69165 327.121613 822.143921 332.068237 271.99118 333.077454 72.426094 334.083466 1369.587769 335.054657 218.878708 336.088135 84.744537 337.073761 128.893387 337.10733 577.224487 338.12085 66.143562 339.123291 806.218567 340.094574 442.996887 341.102173 465.231537 349.105499 364.895172 349.113831 77.363548 350.078613 3002.979004 352.093262 2512.351318 354.108124 160.248749 355.11795 3755.090576 365.102325 8957.115234 365.126129 104.309326 366.134613 59.181492 368.088379 502.905243 383.112579 8011.175781 383.128357 83.65593 383.141541 81.558151 385.117004 83.838341 395.134308 76.860397 401.123627 395.390015 410.158508 555.872375 410.176147 58.047302 413.149597 309.272644 428.170868 5195.940918 446.181213 4240.499512 END IONS BEGIN IONS TITLE=CCMSLIB00016267124 PEPMASS=376.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-453 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO INCHI=InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2 INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267124 SCANS=3203 51.016922 228.87883 58.06126 69.689171 71.045387 89.020569 77.036018 2306.97583 77.044617 89.238579 78.030754 897.34314 84.078766 121.725975 89.036766 538.172119 95.047203 44.897991 102.032173 390.874817 104.048302 148.686661 105.032005 79.09211 105.045265 65.560753 112.111717 261.33374 115.052361 224.047394 116.048553 3165.116943 116.059837 38.320778 117.066513 86.608994 120.043259 137.674484 130.028076 5188.408691 130.039505 801.734924 130.048462 25.326883 130.122223 1055.257935 142.052673 1143.988525 143.052231 78.625183 144.042633 234.07869 165.070709 164.945343 167.073044 83.275711 169.050491 104.256577 170.049225 125.841431 179.068848 121.965195 191.073502 208.499756 192.081299 868.679749 205.078064 105.648361 217.08017 48.972576 218.083893 870.521912 219.074554 137.49321 219.091431 3618.793457 219.106339 112.65316 220.076294 910.248413 246.77504 62.801216 246.813858 29.497562 246.938782 21.8337 247.071472 39.531654 247.087143 57298.265625 247.107056 761.628296 247.232727 17.540434 247.975388 13.867747 247.9832 33.772846 247.995178 11.650923 248.066772 12.553007 248.079819 49.65432 248.100189 60.887589 248.138763 23.757334 248.185944 63.430725 248.202515 11.873952 248.225983 17.365366 248.286179 10.239658 248.362244 38.837013 248.4104 19.690222 248.786804 12.968512 249.100021 118.691521 249.154343 15.856893 249.175888 23.42967 END IONS BEGIN IONS TITLE=CCMSLIB00016267125 PEPMASS=566.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH-211803 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1 INCHI=InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3 INCHIAUX=VMJKUCKTXMESQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267125 SCANS=3204 55.049995 108.428581 56.045048 152.895355 67.049568 33.084473 77.035912 138.180923 79.052017 517.480713 84.078484 1329.54126 84.089546 49.971558 106.063911 3215.285889 106.076286 20.78573 133.993149 24.295181 134.050308 28.722813 134.059692 32185.775391 134.074188 111.135361 134.284286 19.864437 134.741165 21.387594 134.918777 19.054588 135.012527 11.524237 135.055176 174.486588 146.060898 55.200592 175.086777 68.099716 217.133392 68.082977 218.141785 22.272997 350.098602 1056.899658 352.094757 423.950317 364.089905 34.932072 376.118164 41.008133 377.11792 44.918121 388.110413 40.651768 433.17218 1286.427246 435.168243 726.63147 435.183167 22.067171 483.163025 29.307901 566.223267 861.492615 566.257629 15.139301 568.209473 36.999836 END IONS BEGIN IONS TITLE=CCMSLIB00016267126 PEPMASS=317.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214287-99-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21) INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267126 SCANS=3205 44.006439 187.775696 55.049751 150.124527 68.991478 67.09845 90.031906 44.191925 126.008858 129.476837 127.035828 145.210678 127.042221 79.492554 130.06459 124.065353 151.005417 87.302223 151.016525 47.761703 151.056046 61.234299 152.062134 144.05452 154.063904 66.942108 155.072571 278.523865 161.003326 82.589806 163.016357 154.057343 169.009201 248.68364 169.086975 46.572369 170.096283 177.507416 172.060852 171.467056 179.000198 286.65213 179.076035 50.950813 181.015259 118.026497 184.997314 65.694466 188.007416 31.535294 190.043335 152.994049 198.052322 575.364502 198.067947 119.763718 198.079987 92.799843 199.079453 344.079102 200.007416 86.682304 201.034973 89.611038 204.055923 61.495724 205.064835 141.501785 207.031677 40.784443 208.033218 94.560493 212.006348 457.322998 214.041168 427.638245 218.082886 49.296127 219.029709 329.316956 222.078293 55.170513 224.06897 226.759201 228.9953 76.898247 230.003708 203.584656 230.03685 60.304337 232.013306 2238.935303 232.03363 54.985138 233.04747 371.507568 234.003799 97.785683 234.047501 917.969788 236.014786 25.427546 238.082047 78.132362 238.086685 165.162903 239.090958 324.359375 243.015945 140.490326 245.022797 267.741669 247.016235 29.121719 247.024323 148.442368 248.071381 172.748672 249.002853 1925.749268 249.021652 85.40667 249.029419 19.523302 257.994781 90.641098 272.043793 99.645821 274.050537 142.578461 274.06131 668.405945 277.050537 20.417578 282.095184 52.076424 317.066406 544.514893 END IONS BEGIN IONS TITLE=CCMSLIB00016267127 PEPMASS=445.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL84619 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2cc(OCc2nc3ccccc3cc2)c1 INCHI=InChI=1S/C27H28N2O4/c1-3-17-13-20(32-16-19-10-9-18-7-5-6-8-23(18)28-19)14-22-21-11-12-33-27(4-2,15-24(30)31)26(21)29-25(17)22/h5-10,13-14,29H,3-4,11-12,15-16H2,1-2H3,(H,30,31) INCHIAUX=ADGHWUIFRLQCKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267127 SCANS=3206 57.028961 1248.998291 81.032906 296.10733 81.06675 117.857162 83.047531 168.928665 87.005379 94.357101 91.052795 126.428719 106.064392 289.035339 115.053574 1542.026367 128.049515 712.530151 130.06427 1200.03479 142.065292 3919.654541 142.076553 80.250008 142.930038 133.357147 143.060669 259.678497 143.072815 59881.757812 143.08725 559.077515 144.707428 34.46431 146.060852 140.321472 147.065491 80.964333 156.080994 1327.506226 157.051941 94.821487 158.096405 3408.204834 159.079163 127.53569 160.075623 720.213135 167.07431 228.249725 168.080795 1007.285278 170.060806 270.571045 171.071152 151.928375 172.07547 885.247131 172.111481 134.571365 174.091766 5130.335449 181.089737 222.464233 182.096558 491.856476 184.075821 174.678375 185.083786 268.714386 186.091156 6274.888184 186.104996 80.821526 187.113297 28.428638 196.07579 249.178391 197.082214 132.142639 198.095169 153.142715 198.124924 393.035248 199.098297 272.892487 200.106873 404.985992 210.092346 204.892639 211.099136 360.249298 212.068176 178.071426 212.143707 163.142685 214.086349 670.928223 214.12352 727.642151 226.08699 55.035789 226.121201 580.240051 228.138458 488.001068 229.109695 957.32074 238.122055 865.099609 240.137985 1368.258667 241.151855 71.107132 242.117615 9524.792969 244.133423 6268.749512 244.154068 142.53569 245.343002 35.14296 254.117264 714.873108 255.086075 262.928436 256.098602 240.178635 256.133759 1711.219482 258.1492 6173.184082 266.118622 290.480194 272.128204 1438.696167 273.101074 831.284424 274.106445 4031.293945 282.117493 800.36908 284.127563 1893.457642 285.101166 138.10701 300.126221 533.667664 301.169556 1167.662109 301.17984 184.101547 302.138885 9492.719727 302.158813 92.249855 311.153473 799.211304 329.165375 29107.654297 329.187134 136.821213 330.187134 129.357224 357.192932 81.142799 358.163269 105.928543 371.212189 768.906921 385.19101 2036.321045 385.215759 41.714359 401.223328 754.343201 427.198914 106.138817 445.21228 2863.734619 END IONS BEGIN IONS TITLE=CCMSLIB00016267128 PEPMASS=315.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=progesterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 INCHIAUX=RJKFOVLPORLFTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267128 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267128 SCANS=3207 39.016487 161.193329 41.031773 468.178192 43.011086 1949.977905 53.033195 323.230743 55.012577 444.619293 55.049809 534.013672 57.028492 91.606682 65.035034 131.019135 67.050499 1064.946533 69.066597 1026.280762 71.046249 219.559647 77.036377 1300.74707 79.051498 4540.871582 79.061539 65.527855 81.067535 4784.318848 83.04705 809.009399 85.062889 150.675232 91.052467 2184.282959 93.06842 1140.097656 94.040764 71.175278 95.047951 83.090782 95.083893 1628.568604 97.06353 18821.482422 105.045357 94.295769 105.06897 1036.088745 105.085037 46.503143 107.047935 224.712479 107.084961 1037.678223 109.051704 103.23938 109.063911 19087.728516 109.100266 167.848038 117.068527 454.454407 119.084145 707.428772 121.064049 167.623581 121.099915 278.528503 123.080429 2236.717041 129.069702 124.933578 131.084839 381.736511 133.101028 389.807678 135.080673 72.942253 135.116058 141.524506 137.095169 187.452698 143.084564 143.749847 145.10173 512.963257 147.117416 674.753601 156.094437 30.279999 157.099899 368.55481 159.116272 601.026978 161.133316 163.932556 163.112183 123.67733 171.116776 294.27533 173.132828 519.999329 175.112076 71.86953 175.148193 234.247421 177.127136 310.893829 187.148819 278.528534 189.1306 138.30098 199.148148 207.211594 201.126083 79.868446 201.165405 121.961357 205.15683 28.806553 213.164108 16.586575 215.142822 163.485901 216.185013 34.090965 225.164902 101.162178 239.177811 191.70488 241.157593 76.09494 245.192963 68.428452 251.180634 71.734924 255.210693 289.2883 271.206329 58.565163 274.225739 56.57468 279.21051 335.273407 297.220581 358.305389 315.231873 716.131775 315.247986 126.769058 END IONS BEGIN IONS TITLE=CCMSLIB00016267129 PEPMASS=350.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Resminostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1 INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20) INCHIAUX=FECGNJPYVFEKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267129 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267129 SCANS=3208 42.034756 124.449593 44.049843 2586.014404 46.06493 208.786758 52.031326 119.572403 58.065159 5172.369629 62.017124 76.761375 63.0243 180.464264 64.029411 79.778809 65.037926 469.734467 77.037788 461.478821 78.033554 297.415039 79.021767 450.963959 79.041573 1501.340698 79.047958 111.389587 79.053635 107.845306 80.049316 594.438354 89.022911 88.624146 89.038422 16584.552734 89.050385 103.86084 89.441269 79.838715 90.035568 186.923965 90.046158 48261.957031 90.057579 609.208313 90.321854 120.008629 91.042015 137.769501 91.053368 4060.429443 92.027931 88.639 92.049644 2289.999268 93.069832 288.827515 94.042023 110.779549 94.064674 665.757202 96.045166 112.007019 98.005707 112.916534 103.054985 241.597809 104.04953 107.390274 105.044006 339.86496 105.057281 255.296555 105.06868 414.052856 106.030708 100.801636 106.04155 78.700821 106.065338 864.506714 107.048828 1841.622559 107.059807 687.486023 108.044144 504.420074 112.040146 107.92057 115.053795 1523.341309 116.049141 595.427307 117.044739 723.379333 117.069641 84.124229 118.06485 1068.441406 119.03624 1014.007507 120.04377 5206.461914 120.080528 9073.600586 120.093834 164.344833 122.059456 163.985138 122.095055 102.893814 123.013313 125.967728 123.053833 79.819817 123.059845 72.893768 124.02079 75.979042 124.03756 160.742508 125.016388 196.062927 127.00679 129.015884 127.053841 1177.969849 128.047897 190.246429 128.061905 1995.125977 129.057602 118.214211 130.052216 72.985489 132.044983 113.733116 132.081345 280.009827 133.088348 2624.305908 134.047134 1889.122925 134.095963 9116.793945 135.030853 132.130859 135.103989 21184.097656 135.112686 97.902397 138.011688 477.753967 139.05098 98.00721 140.048065 218.516922 140.06189 339.110901 140.071655 81.934685 141.05481 180.095367 141.069275 2667.881592 142.067703 190.870621 145.066055 183.361389 150.06662 170.905426 151.04863 101.397491 151.053604 803.249329 152.0495 172.350647 152.061508 1716.781372 153.053848 92.859802 153.058029 775.572449 154.077362 714.737793 155.014938 575.678345 155.059296 387.312927 155.085236 193.282959 156.043015 106.14843 156.080093 923.064636 158.04628 160.930664 165.995468 142.497833 166.065079 1059.400635 167.002777 508.903992 167.060379 331.875092 167.072693 4193.097656 168.08847 263.211395 170.094482 187.02742 171.011688 116.105194 177.059082 90.965263 178.064926 768.215759 179.059631 563.680176 180.054947 81.90448 180.080536 8464.71875 181.008148 183.365341 181.088196 10361.205078 181.098572 155.368851 181.107407 107.874443 182.062851 521.637207 186.023392 146.45607 193.076569 654.236511 195.05481 401.001923 195.068878 190.130142 195.091324 2408.308105 195.101669 101.930069 196.075562 1285.791382 196.099152 138.395737 198.057907 978.594055 200.074997 90.755722 205.077209 609.433716 208.062286 974.929443 208.07515 5336.74707 210.090897 8402.879883 221.070343 203.409439 222.079163 525.465271 223.086227 19996.601562 224.072113 101.348549 241.096695 3805.48584 253.133514 1108.490601 273.045502 2857.6521 274.058716 134.844452 305.059479 1158.105469 317.09552 9847.353516 350.116364 307.628967 END IONS BEGIN IONS TITLE=CCMSLIB00016267130 PEPMASS=363.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Secoisolariciresinol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1 INCHI=InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3 INCHIAUX=PUETUDUXMCLALY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267130 SCANS=3209 29.714321 11.0 33.680759 11.0 47.745537 11.0 61.05608 11.0 538.545044 11.0 1069.869019 11.0 1187.134033 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267131 PEPMASS=621.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butobendine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)C(CC)COC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3 INCHIAUX=ZKSIPEYIAHUPNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267131 SCANS=3210 39.023975 72.80526 53.039223 145.482819 55.05423 9968.246094 55.05999 32.345253 55.062347 159.814743 58.065014 944.584961 58.071102 36.762466 65.037437 45.410255 72.081169 53.916199 77.038612 177.78389 79.053261 50.650143 81.033379 78.403458 81.069084 173.292007 82.037865 29.997938 83.071632 31.766268 84.079582 41.768028 86.097214 31.354195 91.05394 70.716431 93.033379 53.700558 94.04287 55.097664 96.055527 91.510925 106.036018 36.640308 107.04966 44.318302 108.057014 73.011429 109.026474 61.487427 109.064537 757.926636 110.097 43.355362 111.043739 73.208672 111.08036 91.314461 112.084633 30.131384 112.111877 452.413727 114.127251 32.396969 115.074631 30.279701 122.035301 179.176819 123.043785 80.168961 124.051689 229.972992 125.060127 29.711018 126.06739 56.871994 127.122192 82.388107 130.122162 57.553791 134.036606 50.251053 135.044266 57.005928 136.052246 31.360579 137.023178 31.139702 137.059204 1043.583496 137.080948 38.203663 138.066895 1736.739258 138.076675 34.478256 139.038467 96.555336 139.069092 46.740803 142.146454 60.3153 151.039032 83.761749 152.046234 517.224548 153.055786 190.136047 154.062149 17905.509766 154.068314 51.734329 154.077209 87.055565 155.077957 77.830742 166.062805 60.084637 167.069794 741.468567 169.07341 31.512674 169.085846 10002.015625 169.097458 138.766678 180.04039 32.678635 181.049332 105.952911 181.085449 191.741333 183.028046 34.795731 183.064346 36.37048 187.096725 46.829632 195.024109 39.394028 195.055374 83.393349 195.06485 27552.308594 195.080048 253.715546 195.087585 49.493092 196.039337 32.453438 196.077835 69.721207 197.04425 45.803066 198.051895 3703.987061 198.064758 48.03923 208.109375 90.796722 209.111633 31.4333 211.057465 38.979488 212.069656 39.548656 213.061935 36.222179 213.07576 10053.982422 213.093674 79.657455 215.076965 38.782272 225.07515 705.631165 252.123169 36.147499 267.075806 34.151867 267.086273 72.723503 267.095551 45.655067 267.100677 64.180946 267.122986 86101.914062 267.142975 1928.259155 267.398071 30.016552 267.598297 75.309868 267.608368 146.812561 268.115631 39.936943 269.138763 42.581726 324.13559 60.906895 324.160461 73.429916 324.18042 37722.007812 324.20285 229.564301 325.171173 36.331394 325.199768 104.428261 326.180786 32.381981 326.196442 97.599342 367.222137 36.900703 409.26059 45.357746 409.270844 137.01738 621.323608 50.468666 621.342224 138.788025 622.3396 35.461937 622.350159 74.472816 END IONS BEGIN IONS TITLE=CCMSLIB00016267132 PEPMASS=469.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Derazantinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1 INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34) INCHIAUX=KPJDVVCDVBFRMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267132 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267132 SCANS=3211 56.049442 2836.722412 58.064835 2290.17334 59.049095 1712.607788 65.037712 48.075542 77.039955 13.372054 88.07531 8514.530273 88.087944 68.947189 91.053871 2479.419434 91.063484 67.673447 103.051842 33.32275 106.06366 32.921638 107.069962 47.821686 109.044312 117.74263 115.053352 43.402912 117.055641 36.210945 118.064705 235.375259 119.073051 118.884888 127.052544 105.679306 128.048676 134.946198 129.069183 24.27939 144.080963 82.251373 145.077255 64.376549 161.108826 162.233582 162.070023 94.218864 169.077515 123.829735 203.083038 62.083763 298.130859 40.21896 304.123138 48.458786 378.142792 39.472672 379.147125 2368.651855 379.170593 52.228432 382.171234 22480.791016 382.187042 21.091915 382.195312 162.764481 382.938324 20.038288 383.537354 12.255096 384.16626 59.873779 384.20697 12.884452 384.534424 13.904258 393.165833 118.469536 394.171326 12911.380859 394.186768 22.700413 394.195862 76.266792 395.198944 48.668728 396.196167 66.060638 396.766846 12.376534 406.169739 65.650604 408.186462 96.81469 408.191742 23.191626 409.189667 73.657219 411.198425 58.416813 420.184448 105.089714 421.188293 50.117222 435.200226 100.004791 437.21283 2118.368164 469.239258 5143.368652 END IONS BEGIN IONS TITLE=CCMSLIB00016267134 PEPMASS=325.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC1CC1 INCHI=InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2 INCHIAUX=MWQCHHACWWAQLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267134 SCANS=3213 21.008814 21.0 30.081865 11.0 34.189442 11.0 72.911469 11.0 91.053452 104.0 96.903992 11.0 116.050514 142.0 123.995453 130.0 140.023178 104.0 190.065002 81.0 208.094467 53.0 241.054001 67.0 255.065903 92.0 271.064178 237.0 271.092621 43.0 321.395294 11.0 325.114227 204.0 642.278748 11.0 659.718384 11.0 749.526184 11.0 815.341553 11.0 819.814514 11.0 873.144775 11.0 900.251587 11.0 916.726074 11.0 972.955017 11.0 1083.90918 11.0 1112.641479 11.0 1186.679565 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267135 PEPMASS=476.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TS-943 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NCCC(=O)O)sc(=NC(=O)c2ccc(C(N)=NCCCC(=O)O)cc2)n1C INCHI=InChI=1S/C21H25N5O6S/c1-12-17(20(32)24-11-9-16(29)30)33-21(26(12)2)25-19(31)14-7-5-13(6-8-14)18(22)23-10-3-4-15(27)28/h5-8H,3-4,9-11H2,1-2H3,(H2,22,23)(H,24,32)(H,27,28)(H,29,30) INCHIAUX=RMRWASUVMKDLIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267135 SCANS=3214 39.02309 63.560669 41.040005 114.938042 43.018822 1107.186523 43.054459 128.725052 44.013809 318.237244 44.050594 461.598297 45.034092 984.649597 51.026169 118.886795 56.050213 872.09967 68.050262 535.029541 69.033745 1822.140137 75.023209 115.080872 77.039505 762.479858 84.044762 2452.566895 85.029129 153.35582 86.060677 9429.303711 86.07196 108.5364 87.044472 2956.351562 92.049835 444.68457 100.022049 228.754684 102.034798 601.929932 102.055328 1862.961792 105.033905 11059.789062 105.057076 904.803223 106.042809 137.159286 116.049278 260.256042 118.06459 94.78437 119.060478 1128.824585 120.044937 1805.869507 128.015961 529.44873 129.057053 114.363884 130.02887 12678.448242 130.041214 429.333191 131.059174 141.194077 132.044739 4235.193848 132.068451 1164.195679 133.062149 96.307281 142.066467 343.530975 144.081161 185.45282 145.066055 348.644196 145.076187 1601.602173 145.0896 146.123978 147.055466 4191.125488 147.064468 181.504471 148.03981 265.150909 149.071732 153.70079 155.028122 1736.945923 156.011841 114.45282 159.091797 428.080872 165.067413 223.425842 170.061615 287.11322 172.076172 162.997284 184.055695 105.169807 187.088364 529.614563 205.096588 1257.346069 206.040604 218.946045 215.083237 237.495926 216.066376 1062.864502 226.064346 653.107727 233.056274 72.361168 233.092468 18254.802734 234.249435 15.886795 234.283401 32.318058 245.058319 154.331543 251.101761 854.148193 251.116119 86.681938 258.069733 439.738464 284.048309 6846.97998 284.892853 43.102428 301.07663 641.473206 302.05835 247.266815 361.133301 256.391663 369.101624 266.328766 373.097443 3351.128174 373.124969 42.377373 388.118591 98.226021 390.124237 1469.61145 405.121002 119.409706 458.149902 427.729309 458.192505 94.851746 476.091736 64.318062 476.160583 16725.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016267136 PEPMASS=402.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=riviciclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C1CO INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(14(23)10-24)19-15(25)8-16(26)20-17(27)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,14,24-26H,6-7,10H2,1H3 INCHIAUX=QLUYMIVVAYRECT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267136 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267136 SCANS=3216 42.033962 255.728607 43.019817 57.641865 44.05003 5328.34668 44.053921 148.806961 45.047852 99.579399 55.018211 94.422195 67.020721 96.885559 67.054153 133.580505 70.065323 1293.734253 79.054459 68.056976 81.057884 63.784367 82.063843 142.277603 83.049721 162.371262 84.081177 459.889587 91.054146 63.068398 93.033806 233.61261 95.04966 50.548351 96.08078 795.581421 107.054207 57.733311 114.092102 210.943817 132.081146 36.883736 138.994751 960.002441 153.018463 142.366592 162.994278 36.536438 165.019379 323.848877 177.056442 69.742569 187.037537 120.86129 230.080124 348.904633 248.090103 18.980482 289.024933 1393.08728 291.026459 213.845367 301.017548 10.819016 301.024872 920.287415 301.039886 50.641949 312.028168 58.638508 313.027405 358.443268 315.018036 72.573112 315.030853 73.656357 315.041565 919.638184 326.034515 92.335625 327.041901 365.642731 329.056244 321.547913 332.040497 63.980766 341.047638 201.484985 341.057648 4164.073242 343.03717 296.968353 353.056732 524.386963 353.069305 93.974388 359.067993 12824.109375 359.09082 106.631172 369.070587 158.33754 371.066803 345.431244 384.098602 1952.487061 402.110138 6723.396484 402.132751 26.359966 404.102509 21.678066 END IONS BEGIN IONS TITLE=CCMSLIB00016267137 PEPMASS=278.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Entecavir hydrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(O)CC1n1cnc2c1[nH]c(N)nc2=O INCHI=InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20) INCHIAUX=QDGZDCVAUDNJFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267137 SCANS=3217 37.007671 35.921841 39.024395 85.959656 41.039211 219.668777 43.018688 67.893112 43.029594 116.203423 53.039001 435.880859 55.029243 208.972641 55.054752 97.392929 65.038643 139.546768 66.048561 34.472847 67.05471 59.539352 68.012741 35.75975 69.070366 64.649246 77.03891 505.636902 79.018394 31.339724 79.054489 1758.832886 80.024536 162.746384 81.070152 3284.23999 81.077858 80.735458 82.040581 298.321808 83.024094 47.518158 85.064728 65.226952 91.05513 114.846428 93.008949 97.80722 97.064751 387.623169 97.299919 18.739634 107.035583 240.62233 109.051384 374.401581 109.065544 134.336197 110.035126 3440.201904 110.044609 36.693333 128.043945 42.532555 134.046143 260.706482 135.030487 6612.907715 135.817398 15.946895 135.88446 11.928774 136.027649 103.699783 152.056931 10347.43457 152.065125 43.51627 152.072662 56.898026 152.587036 13.527436 153.040573 473.150024 153.048706 14.791949 153.054535 163.14801 279.094757 34.753471 END IONS BEGIN IONS TITLE=CCMSLIB00016267138 PEPMASS=376.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160978 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12 INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267138 SCANS=3218 57.033127 48.147224 61.010735 66.847237 77.039742 54.666569 115.054062 247.382553 127.053673 173.66687 128.061905 616.560791 129.069946 1323.682739 129.077805 49.043747 141.069275 36.116543 142.079391 182.244675 145.063354 62.798843 152.0634 29.493399 153.069382 517.869141 155.049789 248.982803 155.060486 162.988815 155.085312 1055.540161 155.092072 85.399162 156.057068 5708.01123 156.06633 66.567581 156.071655 42.478241 156.213959 16.120903 157.073822 27.141838 157.080887 138.400146 157.09964 84.338684 169.065689 116.582626 170.073273 397.06366 185.084076 49.189964 185.096542 11189.166992 185.108414 25.804939 185.119385 16.170008 186.096512 41.85638 END IONS BEGIN IONS TITLE=CCMSLIB00016267139 PEPMASS=574.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TKA-731 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C35H35N5O3/c1-38(23-24-11-4-3-5-12-24)33(42)31(22-25-18-19-26-13-6-7-14-27(26)21-25)39(2)34(43)30-17-10-20-40(30)35-36-29-16-9-8-15-28(29)32(41)37-35/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,37,41) INCHIAUX=TWAWPCMBTNHLQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267139 SCANS=3219 70.0653 147.476868 90.034592 43.933453 91.054398 431.034119 122.096786 609.723694 141.072495 44.749897 145.039185 190.060242 153.070724 456.491608 155.083359 69.306816 169.089066 54.274441 184.112564 7591.543945 212.108887 121.154701 214.097504 10384.523438 214.108475 86.080399 214.768753 23.45368 242.092468 4950.297363 264.138092 254.465271 292.133179 458.688721 333.188629 178.242264 333.198547 354.12915 453.194519 101.466301 END IONS BEGIN IONS TITLE=CCMSLIB00016267140 PEPMASS=336.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N6-Cyclopentyladenosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19) INCHIAUX=SQMWSBKSHWARHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267140 SCANS=3220 39.023117 271.538544 41.038853 413.494171 43.018509 202.346207 45.034073 217.791107 55.017757 502.25296 57.033802 1029.248169 57.039482 24.111992 59.049736 115.053993 61.028255 375.324951 67.028595 49.377075 69.033257 497.428345 69.039803 97.346169 69.069916 3532.776611 71.012589 698.724243 73.028679 467.639313 82.041267 76.493896 85.029037 425.621948 87.042892 70.633835 94.040199 1375.019043 97.029358 170.398956 103.038475 33.35915 109.050797 234.646942 115.038849 143.914734 119.034889 4104.091797 120.033401 69.329765 133.048615 37.195461 133.297302 38.256985 135.893188 78.01783 136.00531 51.038715 136.045303 116.675865 136.06189 78755.210938 136.076111 926.299133 136.400742 75.896301 136.407959 63.994625 136.480652 27.675808 136.673553 16.592991 136.756897 16.314354 136.810959 20.770771 136.852509 15.677494 136.901886 40.240856 136.913864 17.343988 136.961182 38.23978 137.046356 159.524384 137.092636 23.645891 137.119675 15.570462 137.146484 14.116335 137.184509 10.139391 137.279495 30.019466 137.381287 12.874486 137.394012 11.480053 137.420502 25.945213 137.653 13.277929 203.897583 44.076935 204.018082 18.113409 204.069351 56.437466 204.100861 114.411751 204.108292 46.635189 204.12442 51885.207031 204.141891 385.01181 204.150925 16.407288 204.780472 12.693857 204.814957 16.973818 205.060043 18.584682 205.110901 25.865217 205.141022 30.472759 205.149597 35.83707 205.263474 11.760896 205.290268 22.704998 205.504105 15.958095 205.829529 15.027543 205.92247 10.11337 206.069321 25.6285 206.363022 19.198923 246.139008 43.151791 276.145905 28.191183 336.165924 336.463135 337.171082 52.591652 END IONS BEGIN IONS TITLE=CCMSLIB00016267141 PEPMASS=328.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=butorphanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc2c(cc1)CC1N(CC3CCC3)CCC23CCCCC13O INCHI=InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2 INCHIAUX=IFKLAQQSCNILHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267141 SCANS=3221 37.007469 160.832703 39.022835 694.09198 41.038776 1903.261475 41.044189 114.356773 42.033855 279.404114 44.049953 569.423706 53.038818 122.627243 54.033684 42.131008 55.053894 103.408928 56.049564 3778.370117 56.06126 44.843433 58.065739 78.690422 65.038269 97.657623 67.054291 1266.51709 68.04911 92.672577 69.069885 3283.33252 69.077896 78.946632 70.065239 1297.356934 77.039284 192.106461 79.054771 274.866974 80.058304 62.419147 81.070923 408.483551 82.066154 516.092957 84.081741 305.57959 91.05442 307.304108 93.070877 136.417419 94.064941 689.768921 95.085709 256.151672 96.08075 2637.269043 96.089981 37.326286 98.096504 348.47702 103.056969 105.755699 105.069611 167.723648 107.049164 2072.441895 108.080658 52.384628 110.098022 132.913467 112.112839 167.101776 115.052612 84.83947 117.069115 203.661163 119.048378 111.568176 119.086678 85.320183 120.081223 121.203049 121.064812 516.894653 122.09536 86.94149 124.112305 2648.310791 127.053818 239.045807 128.062332 100.903679 129.069489 504.162903 131.049332 2726.743408 131.05777 66.327209 131.084763 153.129745 132.058258 305.798798 133.06517 938.197693 134.094269 184.425232 135.104507 95.706459 136.111267 218.963242 138.127472 121.34446 141.068604 197.449936 143.085129 98.587448 144.056442 408.082062 145.064774 3317.286133 145.080063 75.996086 145.101151 44.874241 146.06012 128.415604 147.079819 189.715866 148.074219 56.666477 153.069809 116.248482 155.05603 121.437675 155.085403 158.323349 156.091064 92.156075 157.065033 4325.20752 157.074142 80.798615 157.10025 210.163849 157.107727 37.554081 159.080002 679.335693 160.075363 3970.87085 165.069641 143.916412 167.084885 168.264023 169.102127 60.305447 170.073502 46.393051 171.080612 976.098267 171.117783 195.789459 173.09639 1040.374268 173.108063 54.724594 174.092285 196.331055 183.075165 71.750542 183.081116 479.716003 185.095856 3203.304688 186.091278 98.638268 187.11142 243.851639 197.09613 532.471191 199.111618 2565.780273 211.112473 81.794556 213.128311 314.191528 214.121109 74.250374 215.121445 70.960884 225.126678 507.068298 225.132431 53.976368 225.144379 57.302818 227.144165 40.89608 228.138153 217.863678 241.145706 88.345535 242.143036 30.537998 242.154648 3082.176758 256.170227 65.665863 282.184387 2590.189697 282.197083 74.133972 283.195831 143.027069 310.10379 60.645638 310.15802 30.348782 310.184357 90.391998 310.196747 74.269226 310.216888 65782.757812 310.237213 973.82843 310.365509 36.078423 310.575897 39.7672 311.139648 38.052753 311.206146 45.134819 311.238373 94.396088 311.522247 68.402077 312.138428 31.952681 312.205048 29.787306 312.53476 49.17469 328.152557 38.066769 328.226837 11104.820312 328.249054 110.091301 330.224213 33.728542 END IONS BEGIN IONS TITLE=CCMSLIB00016267142 PEPMASS=367.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UK-416244 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1c(C)cc(Oc2c(CN(C)C)cc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C17H22N2O3S2/c1-12-9-14(5-8-17(12)23-4)22-16-7-6-15(24(18,20)21)10-13(16)11-19(2)3/h5-10H,11H2,1-4H3,(H2,18,20,21) INCHIAUX=QIWQQMZFTOCFGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267142 SCANS=3222 44.049068 113.51989 65.038101 43.600819 94.063927 40.777798 122.060333 115.880066 166.077209 64.375732 168.057938 33.978161 179.051483 48.811619 180.055832 1493.544678 186.02092 227.581696 194.072922 3417.393311 195.079956 6208.446289 196.072144 42.589958 196.080475 347.62149 197.056 28.043262 211.073456 75.368248 212.027359 66.605049 226.043884 242.651581 227.052139 936.595947 241.058426 100.001175 241.068176 942.798035 242.075546 3083.76123 242.099365 52.989876 243.069138 100.165344 258.057892 27.823797 259.042419 344.601288 260.00412 66.49411 260.037262 18945.154297 260.056488 118.083122 262.034546 167.946182 273.046204 23.928373 274.030701 36.070477 274.053192 13140.047852 274.072479 56.041195 275.060272 15855.570312 275.06958 64.280296 275.079102 80.84201 275.088654 32.621655 275.249634 16.016926 276.039886 58.774643 276.047852 102.934578 276.087708 15.73896 277.392273 21.44162 292.010132 63.896397 306.024841 538.871948 307.019501 110.129349 307.033325 690.140015 320.040466 153.841599 322.057159 855.662903 322.06485 60.465332 367.112823 228.361969 END IONS BEGIN IONS TITLE=CCMSLIB00016267143 PEPMASS=452.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL130617 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1 INCHI=InChI=1S/C25H29N3O5/c1-2-32-23(29)14-17-13-20-15-21(7-8-22(20)33-16-17)27-25(30)19-5-3-18(4-6-19)24(26)28-9-11-31-12-10-28/h3-8,15,17,26H,2,9-14,16H2,1H3,(H,27,30) INCHIAUX=LKMZVCXVGWBLDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267143 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267143 SCANS=3223 42.033871 648.752441 44.049965 916.631775 44.054501 191.013184 55.018436 208.080963 70.06498 4978.673828 86.059952 465.58847 88.075287 9027.28418 88.082169 237.941238 88.77668 46.970257 91.054146 89.974655 102.034904 284.830139 107.049088 94.493477 117.069908 227.38446 118.066635 143.294266 129.044708 86.271126 130.028946 8245.347656 130.040253 161.926376 131.049194 125.882584 132.045914 184.675827 145.064713 1549.392334 146.060013 325.168152 160.076935 127.50428 163.075256 255.449524 172.041168 61.524765 172.075806 183.010361 173.061203 58.007282 173.071548 106.157028 188.069778 67.669868 190.109131 631.970093 217.102539 87.121475 251.077713 162.363327 319.099762 23.582243 319.108551 738.293457 338.149567 931.032776 406.17688 1021.279968 424.187134 5481.486328 424.216461 74.95237 452.177155 152.942963 452.199249 448.99765 452.217926 51251.304688 452.24408 596.966003 452.835663 21.952803 455.084686 37.790512 END IONS BEGIN IONS TITLE=CCMSLIB00016267144 PEPMASS=543.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161515 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H43ClN4O3/c1-4-15-35(16-5-2)30(37)28(32-29(36)25-9-11-26(31)12-10-25)23-24-7-13-27(14-8-24)38-22-6-17-34-20-18-33(3)19-21-34/h7-14,28H,4-6,15-23H2,1-3H3,(H,32,36) INCHIAUX=DVHCEKUCDBLNDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267144 SCANS=3224 39.022564 15.43547 41.038616 100.935677 42.033882 159.790894 43.055038 159.808228 44.048756 52.181515 50.013165 25.403368 56.049767 153.200821 58.065094 440.115845 60.080826 808.062195 70.065178 4029.285156 70.073586 45.157963 71.06208 69.40876 71.073967 57.543915 71.081726 24.948116 71.412712 10.727695 72.08094 238.477554 74.014236 22.861671 75.022949 28.827705 82.065628 71.80204 83.060806 27.415482 84.068657 14.410938 84.080414 640.312134 85.076012 197.982193 86.095978 501.250732 89.038094 29.160284 96.080276 16.51123 97.075203 108.640282 98.083839 1649.336914 98.096451 950.034119 98.103958 19.627827 99.084282 42.742397 99.104263 76.351967 101.107849 589.086792 101.117996 35.376404 102.118546 16.330799 102.127686 11971.8125 102.133728 27.739908 102.139519 157.969299 102.145805 18.825106 102.253204 11.799738 103.12513 37.248974 110.998848 215.159225 111.091995 198.803055 112.997284 57.640209 113.099045 24.449163 113.107407 6609.278809 113.115433 19.883175 113.118134 56.411568 113.122688 21.313255 113.764061 10.411132 114.118904 61.004574 125.014992 1318.298462 125.108086 22.416626 127.012634 301.364624 127.120377 53.369862 138.994354 6957.711914 139.004196 148.902679 139.123367 229.374847 140.003693 38.397717 140.991562 1756.852539 141.003693 55.781273 141.138733 5954.657227 141.151901 43.565758 142.136215 38.461323 142.147125 21.239744 142.153122 24.962477 142.392731 16.478466 156.125565 51.901081 242.074478 37.844883 248.189148 46.921482 261.196259 319.553741 262.19577 12.820046 272.166382 42.211258 272.176178 675.899963 273.175018 105.774979 277.191376 1500.125732 305.185852 37.130589 314.098389 29.792435 357.141266 14.752112 398.199219 1031.024536 398.222687 30.734156 399.208862 67.148621 400.196869 294.697906 400.203552 12.048919 414.194305 7646.498535 414.222748 60.335705 414.227539 11.665711 416.079224 15.586898 416.207764 79.838516 417.186188 68.956566 417.202362 17.21887 442.189178 6534.878418 442.207977 19.605534 442.21521 60.030983 442.242798 13.079013 442.249054 26.416159 443.180145 13.559484 443.252808 31.249161 443.444885 11.518573 444.19397 19.612608 444.209167 55.222893 444.220734 13.264025 445.185547 26.799856 543.309875 2084.251221 543.314331 30.556091 543.336426 14.745639 543.344604 10.226374 543.353333 25.197453 544.33606 53.655869 544.341553 12.760269 545.292114 25.936825 546.295959 38.518925 546.683411 15.922516 END IONS BEGIN IONS TITLE=CCMSLIB00016267145 PEPMASS=357.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=882531-87-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(F)cc2C(c3ccccc3Cl)=NC3=C(C)NNC3=Nc2c1 INCHI=InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24) INCHIAUX=UOVCGJXDGOGOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267145 SCANS=3225 136.045639 46.460476 175.054001 56.098694 177.044189 71.527679 191.062561 47.327858 197.080704 29.271997 202.065018 129.780441 205.064987 93.270775 210.055557 100.870544 217.055206 30.474812 225.077728 94.850716 230.059769 309.395599 232.075485 190.522461 234.075333 39.239246 238.080002 113.214966 245.083374 233.994934 259.098083 118.660851 266.0755 95.303993 278.085205 50.892628 279.088928 54.912312 279.102631 787.822083 286.067596 136.259064 291.109863 129.884995 302.113647 57.64402 306.093018 101.758781 307.100952 166.920029 314.072723 361.305664 316.070923 24.840809 321.116028 296.22699 322.062561 33.896004 326.073242 35.340683 330.079712 122.891083 342.062531 157.593933 342.067596 1056.537231 343.079437 58.478367 357.090973 8665.973633 END IONS BEGIN IONS TITLE=CCMSLIB00016267146 PEPMASS=634.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159662 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C32H35ClF3N3O3S/c1-31(2,42-25-11-9-24(33)10-12-25)30(40)41-21-20-38-18-16-37(17-19-38)14-5-15-39-26-6-3-4-7-28(26)43-29-13-8-23(22-27(29)39)32(34,35)36/h3-4,6-13,22H,5,14-21H2,1-2H3 INCHIAUX=LWLFSTTUQJHDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267146 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267146 SCANS=3226 42.033772 129.752426 44.049725 781.765259 44.05584 43.638763 56.049767 318.131042 58.065182 2832.559814 59.075871 75.445465 68.049835 151.539856 69.033195 97.708916 69.057442 503.780396 70.0653 4417.786621 71.072784 621.00177 72.080887 221.701584 73.028503 422.318604 74.058548 88.394447 82.065559 1015.96991 83.059448 187.174637 84.068398 210.229126 84.080719 2509.884766 85.088692 103.316093 86.096039 531.548523 87.091805 158.943405 94.065865 90.343712 95.048073 61.671013 96.068138 73.162567 96.080841 504.31012 97.067085 64.885368 97.075859 2471.378906 97.087959 401.69342 99.0438 1395.595947 99.054344 49.250816 99.064468 170.481262 99.091522 5481.66748 99.103294 104.630219 100.0755 106.869019 100.092949 133.140945 109.075485 63.384983 110.096687 152.73288 111.091461 868.258484 111.105667 86.40712 112.112068 187.273361 113.059647 529.206665 113.071815 43.956676 113.107117 1732.227783 113.113602 78.504677 114.05452 74.881416 114.067375 3568.37207 114.091095 50.995529 117.069519 112.990875 119.082191 52.910603 123.04171 77.050461 123.091873 249.91777 124.10955 61.607212 125.107178 4084.243896 125.118652 141.556824 125.13089 57.434525 127.08651 59.956791 127.112503 71.061676 127.122971 3508.593262 127.138626 76.766594 128.118454 61.576969 129.008804 75.467247 137.108185 89.182274 139.123566 1001.364014 141.0103 66.352631 141.10228 117.947586 142.10907 583.532227 142.11618 54.018867 143.094116 97.498383 150.11409 57.648773 151.122299 58.116955 152.130539 134.955307 153.138748 1533.78064 157.132996 145.746994 158.118164 145.460541 167.15416 88.04113 169.041672 431.383789 169.133423 753.049072 170.119186 159.361069 171.039032 83.007217 171.148193 247.439255 172.132736 376.795074 197.033325 75.783463 210.140732 46.724571 211.144073 300.361877 212.145981 197.012268 212.15361 484.501953 227.176193 101.270248 238.162384 132.617432 239.076157 90.954277 239.175797 294.300079 240.183136 1577.550781 241.063263 137.417908 248.069199 135.886292 266.02359 55.12196 267.030701 211.862091 280.03949 1523.400146 294.056519 2683.881592 306.048615 137.447708 307.064453 239.865814 309.059784 53.339546 324.122925 88.440453 335.077148 66.271461 336.089783 1045.227173 337.09845 1994.875 339.146667 1198.374634 339.156036 62.097862 341.143524 252.70163 348.093719 123.132935 350.09494 57.760063 350.105499 1384.143066 350.118195 68.193092 363.113129 746.137878 367.177277 3346.093506 373.14212 54.314247 391.13327 145.661194 393.148804 1456.287476 394.137543 87.547699 404.134735 121.802437 406.159149 101.31636 419.162811 333.937042 420.171326 2752.325439 436.16925 122.777672 438.180237 221.903275 487.212494 248.288635 492.18924 285.735748 506.208435 975.862 507.216309 16911.113281 507.24408 66.350914 508.188965 45.907455 508.270477 43.129799 614.189819 51.592152 634.191467 339.57373 634.210571 7368.906738 634.243408 65.373184 635.245544 73.502258 635.381165 42.189682 637.191589 64.148956 637.207764 334.55307 END IONS BEGIN IONS TITLE=CCMSLIB00016267147 PEPMASS=286.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159911 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccccc1CNc1nnc(-n2ccnc2)cc1 INCHI=InChI=1S/C14H12ClN5/c15-12-4-2-1-3-11(12)9-17-13-5-6-14(19-18-13)20-8-7-16-10-20/h1-8,10H,9H2,(H,17,18) INCHIAUX=JWUBPJIYIKBFCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267147 SCANS=3227 42.032974 169.24704 51.022453 319.818268 52.017971 174.984695 65.026184 471.883545 69.04438 1303.003174 77.038574 1872.82373 78.034126 227.968216 79.029297 1003.415466 79.041969 3705.574463 79.472572 19.524704 80.043793 119.409416 82.052299 497.962433 89.038361 1053.272461 92.038048 99.86882 93.044449 1600.698364 98.999664 472.457672 104.050659 136.7388 105.044556 4367.44873 105.061226 196.360596 106.052032 6178.594727 106.985252 44.918232 107.047096 1002.505737 113.015007 350.930634 120.055321 616.764221 125.015305 18074.673828 126.037399 64.607048 127.010719 511.952332 130.042221 144.312912 132.055511 2759.128418 134.066879 162.031784 135.065933 1651.685425 138.0103 138.180588 140.026016 2257.890137 140.033096 135.670975 142.078308 106.802948 147.066498 382.799469 155.061157 106.803528 165.021912 282.297028 183.078369 223.557648 196.085632 104.0653 204.058243 149.458832 234.090347 95.68824 250.108978 611.94458 259.074463 617.411377 286.085266 14902.743164 END IONS BEGIN IONS TITLE=CCMSLIB00016267148 PEPMASS=524.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ceftiofur [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1 INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28) INCHIAUX=ZBHXIWJRIFEVQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267148 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267148 SCANS=3228 44.980415 43.982441 57.020588 88.702003 58.030571 123.230377 68.048325 93.100227 71.990456 256.810822 80.049179 217.745468 82.983315 148.188858 85.010185 391.801453 95.012398 6569.236816 95.021217 205.713928 97.011154 417.252289 98.006157 227.157822 98.990517 65.981155 99.001022 868.469727 99.984291 117.967003 101.998993 86.824814 105.044289 72.366417 106.028641 156.169586 107.059692 132.199982 110.992134 149.344513 111.0009 62.246452 112.0214 1097.087769 112.039574 698.839905 116.9823 155.787109 122.060036 137.008911 124.010658 137.422577 124.020767 386.00589 124.040764 111.139442 125.004128 6930.633789 126.001617 419.232635 126.012199 7637.413086 126.037628 19.766327 127.028534 18.551901 127.97876 277.578003 128.00769 138.279297 128.029083 30.296122 133.040466 99.522011 134.059082 129.289993 135.997559 90.631973 138.000732 56.640041 138.012466 241.969177 138.018936 119.773811 139.032272 594.543396 140.016464 897.341431 140.999298 1288.754395 150.000336 126.984749 152.016754 235.420792 155.015518 348.144135 156.011154 35.202446 156.022858 2533.164062 156.03447 53.778328 165.011398 224.8815 165.022217 109.798943 165.028732 71.38343 166.030746 1867.845215 167.037872 210.726135 168.009155 115.471291 169.021271 52.73246 171.986816 377.163696 173.982635 65.884636 179.000946 149.883682 181.017334 228.735077 182.026321 575.981934 183.999649 104.298569 184.015503 167.951691 184.02388 65.30397 193.019562 49.498009 196.044067 36.454296 197.049637 1358.302124 199.994598 262.937897 200.001663 100.508186 201.045029 169.1577 202.029907 140.980057 208.994171 13.474392 209.013168 917.47644 210.007965 44.73946 210.020584 1677.452637 211.028336 504.436371 211.995056 276.859558 224.033066 191.038239 224.041397 110.209343 225.99646 447.786926 227.00563 867.552368 232.069916 102.368584 234.005478 93.641701 235.023682 87.834991 241.039062 1220.406372 241.053345 77.515671 243.035004 70.809151 244.063675 170.040817 246.044556 55.997051 250.012039 112.294388 250.027267 118.149101 252.982452 307.709351 257.01651 724.380615 265.993805 101.899879 274.022766 140.722504 277.020966 486.177643 277.042297 156.131912 284.005768 365.289856 285.010529 842.694336 288.0578 49.346798 324.056061 395.041534 END IONS BEGIN IONS TITLE=CCMSLIB00016267149 PEPMASS=379.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pravadoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3 INCHIAUX=MEUQWHZOUDZXHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267149 SCANS=3229 39.023598 75.079254 41.039429 32.616703 42.034374 558.980957 42.039963 24.365913 43.054771 48.296093 44.049801 84.46067 45.033504 208.085556 51.023998 71.587196 56.049175 77.667549 58.064846 207.857285 63.023167 84.649384 68.049721 343.006683 70.065094 4127.720703 70.07563 54.056793 70.136223 32.428982 72.043587 74.454208 72.080605 137.529266 77.038673 6129.527344 77.04657 95.797569 79.054306 811.968079 79.064148 67.060562 84.080772 1932.411621 86.06105 72.843903 86.095688 504.92514 92.025871 1909.548706 95.048409 145.686356 100.075966 871.524475 100.085152 61.573566 105.043655 121.484352 107.018326 32.722385 107.049042 5018.954102 107.062187 249.567001 107.070984 46.54454 107.290886 18.893511 112.075882 114.402565 113.8517 44.464813 114.091324 14804.730469 114.103905 80.643768 114.109764 48.162395 125.059326 397.991241 135.015213 98.74826 135.024506 71.198578 135.033737 133.922089 135.043945 52285.378906 135.050293 88.893929 135.056702 1564.077881 135.067047 39.631218 135.119324 12.936316 135.281952 21.670977 135.624634 16.026457 135.715073 31.423384 135.725998 24.747145 135.762039 12.364849 135.775513 19.306444 135.977676 18.152983 136.808334 12.442924 137.095886 17.463514 292.133636 82.174561 379.198181 149.720032 END IONS BEGIN IONS TITLE=CCMSLIB00016267150 PEPMASS=401.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pravadoline [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1 INCHI=InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3 INCHIAUX=MEUQWHZOUDZXHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267150 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267150 SCANS=3230 341.058228 107.261345 359.066986 265.494843 402.112762 258.852386 END IONS BEGIN IONS TITLE=CCMSLIB00016267151 PEPMASS=484.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JAK-IN-11 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCOc1ccc(Nc2nc(Nc3cc(S(=O)(=O)NC(=O)CC)c(C)cc3)ncc2F)cc1 INCHI=InChI=1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28) INCHIAUX=IGLNXKVGKIFNBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267151 SCANS=3231 57.034203 478.788605 57.040611 77.005119 77.038338 207.91922 77.050056 49.301025 79.054306 99.853638 89.037003 199.542938 91.053391 548.29303 93.033348 109.7938 103.053993 339.492706 104.048874 171.804947 106.064484 1155.630127 106.07312 39.634193 108.042671 195.220673 110.058975 47.728649 112.031067 104.644073 115.054039 218.468857 116.048492 74.190643 117.054893 82.315758 117.068916 81.660515 119.059746 82.806419 120.04261 50.051598 120.080223 141.449036 122.060326 82.041893 124.042976 60.306969 125.053459 60.008297 127.052849 92.524376 128.062119 302.144592 129.032669 79.674759 130.041107 1150.93457 131.06044 258.696991 140.050995 135.046555 143.071396 81.177719 144.078506 262.204071 146.05925 486.747925 152.048431 65.560753 157.076492 40.850933 160.054016 104.862053 163.063217 104.645805 163.06871 136.017792 165.07045 74.918541 166.064224 64.377884 168.042999 53.508404 169.063828 71.979271 169.077133 103.357727 171.053925 227.167267 176.063843 61.764446 177.044861 66.058144 177.067261 105.139709 178.054428 54.072357 179.060699 662.573181 185.055389 52.538376 187.067413 64.291779 189.068115 121.119873 200.060883 266.638855 201.069855 821.171143 202.067413 53.566574 206.067734 83.39904 206.100418 65.469795 207.100128 62.370525 214.078278 175.069962 215.064148 286.98465 216.079071 193.213776 216.091171 73.78051 220.074722 93.810493 226.075851 49.229084 228.090561 82.323471 233.110413 169.25824 236.107208 40.780678 238.078781 88.139359 240.057144 390.719208 254.089828 109.973541 254.095947 106.457382 277.088684 66.952438 278.096832 61.581108 279.105652 41.769653 280.104523 55.156776 280.112854 267.110565 289.08963 63.985424 289.103577 72.212746 291.10379 56.959816 293.118683 431.114014 293.125549 39.60759 298.119781 71.084984 299.13089 100.299561 300.111633 71.308388 302.107452 196.554535 303.106873 221.902969 304.113586 257.845428 305.109039 92.876144 305.118195 483.860382 307.09906 330.267212 308.085022 53.280155 308.107117 9226.150391 310.132721 125.494339 312.092773 40.124542 317.084839 93.943443 317.120056 74.146156 318.128357 192.552994 319.136169 2168.552246 319.149139 88.573105 320.11087 65.177681 320.164276 63.402672 323.119354 100.608711 326.117615 141.288422 327.123199 643.431335 329.116241 139.307114 330.102417 230.071625 332.106934 1468.143311 337.145996 114.290085 338.152954 713.684204 346.120544 408.18219 347.116486 246.284042 347.130432 14424.323242 347.149506 86.761261 348.12146 112.447617 352.074005 72.274986 355.06488 40.305637 365.089142 52.973949 365.144409 55.87001 371.087158 113.118607 374.110779 259.504303 375.091187 41.467537 376.097595 82.425591 387.11911 83.76413 388.086243 286.545471 389.096405 2001.363647 390.079773 599.401794 390.110107 65.310448 400.121826 257.551239 410.109589 125.043182 411.087433 47.51543 416.077972 115.736809 428.118317 5471.058594 428.14917 128.307678 429.103271 1721.118286 445.122406 392.456421 484.144562 3050.301514 485.135956 55.058266 END IONS BEGIN IONS TITLE=CCMSLIB00016267152 PEPMASS=506.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JAK-IN-11 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCOc1ccc(Nc2nc(Nc3cc(S(=O)(=O)NC(=O)CC)c(C)cc3)ncc2F)cc1 INCHI=InChI=1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28) INCHIAUX=IGLNXKVGKIFNBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267152 SCANS=3232 348.098999 229.20607 411.078125 60.209686 438.056061 69.465477 438.064911 54.446438 467.10141 141.572601 467.108734 131.233063 506.126434 43.043209 END IONS BEGIN IONS TITLE=CCMSLIB00016267153 PEPMASS=537.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Semotiadil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1 INCHI=InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3 INCHIAUX=RKXVEXUAWGRFNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267153 SCANS=3233 42.034138 835.12915 44.049961 679.995972 56.049919 377.462769 58.065147 2223.494629 58.070927 88.344254 61.010868 37.398754 70.065079 1702.134521 71.062645 33.324429 71.072853 6061.992188 71.079689 84.705826 71.783775 14.722663 72.080803 3551.39502 72.087059 131.844116 72.092606 86.801521 73.010895 18.642746 77.037956 24.28738 79.05455 113.391487 84.08107 1248.219727 86.096596 462.289856 94.065475 295.954346 97.088379 48.400379 98.096458 794.028198 98.102501 66.056084 100.021866 55.280014 100.111351 480.471344 103.046982 11.202262 104.053017 92.915459 107.049095 642.994629 107.073654 51.803135 117.055565 102.496117 121.067909 116.097 123.044067 125.721016 135.044067 3179.331543 135.052399 186.093033 136.021927 64.238686 137.023529 247.557449 137.029327 52.789589 137.059082 63.889362 138.037735 419.991791 146.060333 302.589355 147.062012 23.517384 150.037476 2204.226562 150.052933 25.974483 151.04866 17.216228 152.032028 73.036064 163.035767 37.342545 163.043716 93.644196 163.077103 49.237469 164.081924 175.839233 165.048767 29.337194 165.055206 967.614807 166.032379 90.564842 175.076965 43.92215 177.089966 247.213196 178.032196 1207.682373 194.081787 52.873875 196.094971 79.379562 204.076797 41.715347 206.117371 82.965508 208.08873 131.258301 208.096634 3062.712158 208.109085 192.350098 208.132706 112.442741 222.153336 59.076824 226.090286 478.331909 236.128235 8089.57959 237.122955 27.371937 261.135345 92.12751 268.096619 39.025143 285.081726 23.880238 292.091461 16.672062 292.105438 73.793167 300.067261 80.247032 314.120667 97.822868 327.090271 24.08754 328.096375 75.936638 328.111908 29.223728 342.115387 225.45665 358.163422 44.167122 372.148651 577.268738 372.155365 30.775919 399.173584 3852.475586 399.185974 20.815008 399.201874 53.856922 537.13562 16.276857 537.204956 6155.727051 537.2276 227.136063 537.246948 34.099854 538.184631 109.960022 539.201599 78.430847 539.222107 26.134809 END IONS BEGIN IONS TITLE=CCMSLIB00016267154 PEPMASS=521.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Omidenepag isopropyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267154 SCANS=3234 52.017937 39.808411 77.038795 201.111969 80.049294 79.367714 89.038803 70.935966 90.046127 285.560425 91.049629 36.331959 102.046585 20.529722 103.054024 950.605103 104.048653 80.072296 116.048462 61.066452 116.055252 38.017189 117.05748 81.862709 119.05864 74.249924 120.068153 102.042007 121.076363 264.338623 122.079414 28.798668 126.045799 38.139664 127.054298 1401.628784 128.048401 38.667309 128.062042 3173.459961 129.069183 978.670898 130.065247 3198.221436 130.073273 209.60759 133.062881 22.371069 137.071472 52.772415 142.053345 198.574982 145.065552 39.176144 155.060135 256.092255 156.068573 133.035004 156.916779 21.427979 156.940872 15.2041 156.963272 17.765011 156.986649 10.638909 157.015747 10.435607 157.025024 51.381321 157.048676 43.284985 157.054581 18.717766 157.062408 69.574944 157.076202 101254.804688 157.091339 1071.523438 157.169632 12.774127 157.181213 25.113844 157.210114 11.281905 157.281677 15.544143 157.297241 11.567474 157.43956 76.333542 157.446732 58.707207 157.719925 10.267154 157.730423 10.606266 157.737106 14.629266 157.762756 11.367201 157.789337 11.940309 157.831482 25.880074 157.84639 14.850748 157.912933 34.52047 157.918854 22.351168 157.940781 12.052154 157.959839 20.06687 157.970581 49.583363 157.984222 19.983732 157.997589 32.823746 158.010635 18.034176 158.01947 24.102699 158.035736 18.791491 158.04628 15.739256 158.063385 87.874321 158.109299 34.766815 158.177475 18.118027 158.186218 17.721336 158.22641 14.728219 158.249847 24.062271 158.399063 11.536501 158.410446 12.294471 158.434174 15.678532 158.500641 13.300455 158.51796 15.861602 158.692719 14.923311 158.798599 13.689879 158.985321 10.689827 159.013184 16.830402 159.063171 15.108768 159.532501 13.984866 160.401596 10.735725 321.066315 39.514786 433.143341 94.148613 479.144287 28.479927 521.190979 32.907795 522.190918 24.829912 END IONS BEGIN IONS TITLE=CCMSLIB00016267155 PEPMASS=543.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Omidenepag isopropyl [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1 INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30) INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267155 SCANS=3235 128.06282 32.221043 157.075699 451.344055 501.132141 492.003021 543.171326 89.890892 543.18042 105.988045 543.188904 68.060333 END IONS BEGIN IONS TITLE=CCMSLIB00016267156 PEPMASS=264.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMIXUSTAT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCC(O)c1cc(OCC2CCCCC2)ccc1 INCHI=InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2 INCHIAUX=WJIGGYYSZBWCGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267156 SCANS=3236 39.023186 47.094513 51.023518 22.629286 53.038246 77.340881 55.01746 54.918659 55.05479 1413.021851 57.072033 18.617558 69.070717 98.991447 77.038673 1853.81604 79.054474 55.585403 91.054321 1269.358643 93.069771 1006.665771 95.005318 39.393406 95.048912 129.189896 97.101013 297.495575 102.045425 51.850513 103.053734 1360.258179 103.066605 21.76642 105.044998 33.673092 121.064621 4349.793945 121.07296 72.05146 121.082428 72.83802 133.065155 24.91349 217.15332 108.713905 217.159454 110.160545 END IONS BEGIN IONS TITLE=CCMSLIB00016267157 PEPMASS=309.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gestrinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC INCHI=InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3 INCHIAUX=BJJXHLWLUDYTGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267157 SCANS=3237 41.038437 74.911545 53.002762 107.689598 55.05423 88.663185 65.038383 46.92902 67.054573 115.489052 77.038971 151.296356 79.054535 427.609863 81.033295 114.004128 81.070221 138.928741 83.050758 146.947433 91.053642 546.903564 92.060875 77.524773 95.086258 35.126053 102.046555 67.636177 105.069244 395.942047 107.049538 686.961731 107.085197 78.841148 115.053749 350.212067 117.069565 190.03891 119.051704 31.151569 119.085381 160.655899 121.065216 141.416702 127.053291 59.861198 128.061203 182.061783 129.055069 32.994766 129.069824 351.086945 131.046753 59.802998 131.083954 173.056793 133.063828 375.556458 133.101547 46.563049 135.079529 241.840057 141.070251 490.974884 143.085342 154.422073 144.055588 49.909798 145.058624 57.682632 145.066055 68.992035 145.102127 80.089577 152.062424 157.490662 155.08461 160.065002 157.06427 199.209152 157.101624 46.888786 159.079254 199.832474 165.068939 173.821381 167.085037 223.469162 169.100372 234.635757 171.081497 79.351547 171.115585 38.125648 173.094864 94.886154 173.101196 71.922997 178.077942 178.785751 179.089111 59.772621 181.10257 168.664047 182.07309 49.517914 183.081436 86.370628 183.116043 109.700111 185.094223 163.862732 188.121857 41.719883 190.07843 55.891304 191.085648 122.465836 193.101517 290.59024 195.080261 80.73304 197.096329 195.700256 197.131577 82.540321 199.110565 593.815857 200.120728 102.367683 203.084412 86.006035 205.102325 74.629875 207.115845 109.328346 209.098404 66.615463 211.148361 28.439987 212.119904 97.659981 218.106674 32.538742 219.117279 149.213196 221.098007 146.205261 221.132706 216.961945 226.137512 161.487854 228.151199 592.574829 229.092743 39.949326 233.096451 57.446911 234.102356 164.371643 234.139648 68.512909 236.378662 23.371332 237.127075 214.955231 238.09967 40.337982 239.142761 428.146759 240.105988 19.274698 241.158157 855.913513 241.164017 42.072903 244.123444 41.306362 248.119431 22.326128 249.129196 31.641731 251.148438 55.430126 252.11409 56.002113 261.124817 68.429031 262.135437 423.379974 263.135468 36.99231 265.157135 40.114426 266.129364 74.527397 267.135925 87.507195 267.171936 52.150349 276.149811 60.811443 279.138489 21.341738 281.149597 31.311285 291.168945 85.422401 291.177917 294.034729 309.183685 615.04541 309.190735 75.726738 309.204376 44.312233 END IONS BEGIN IONS TITLE=CCMSLIB00016267158 PEPMASS=538.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL383955 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1 INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30) INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267158 SCANS=3238 247.207245 38.046768 293.170044 27.430647 538.063049 54.752396 538.076294 72.314697 540.063965 21.726025 END IONS BEGIN IONS TITLE=CCMSLIB00016267159 PEPMASS=516.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL383955 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1 INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30) INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267159 SCANS=3239 33.933849 62.625656 105.626579 11.249888 112.998924 70.375771 121.058037 116.751358 125.09462 140.250244 125.725601 11.750022 140.991394 3194.748291 178.068146 8284.746094 214.038925 115.87635 230.029999 992.38501 242.030319 1537.541138 END IONS BEGIN IONS TITLE=CCMSLIB00016267160 PEPMASS=466.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trelanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)Cn1c(=O)cc(CCN2CCN(c3c4ccsc4ccn3)CC2)c2c1cc(F)cc2 INCHI=InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31) INCHIAUX=JDLYOFUDIKMYBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267160 SCANS=3240 20.788059 62.0 30.424925 92.0 40.14539 86.0 42.033958 85.0 52.073471 90.0 55.053753 124.0 56.049854 585.0 59.546875 12.0 63.740108 71.0 65.039009 206.0 66.149918 132.0 67.041763 397.0 70.065216 68.0 71.018936 35.0 80.049263 1465.0 82.042046 51.0 82.053421 141.0 82.064896 6586.805176 82.073341 90.0 82.077614 117.0 83.061699 366.0 86.910599 96.0 117.58065 11.0 126.856133 94.0 134.005264 555.0 150.035522 32.0 150.925629 118.0 151.03186 6147.29834 151.04335 111.0 151.642319 22.0 151.72937 12.0 152.014694 260.0 160.021271 136.0 163.03331 159.0 174.597824 92.0 174.963272 58.0 174.977814 11.0 175.021439 104.0 175.033371 1378.667114 176.030182 207.0 176.906891 13.0 176.977921 145.0 177.048523 17573.255859 177.060562 499.006989 177.743713 36.0 177.994827 108.0 178.036728 96.0 178.074219 56.0 178.376389 58.0 178.838165 25.0 179.042755 308.0 180.159592 27.0 186.035583 63.0 188.038361 160.0 189.051056 42.0 190.052216 104.0 191.053848 74.0 193.392502 97.0 201.04744 371.971375 202.06694 77.0 203.064178 3629.031006 203.603638 31.0 205.05896 314.0 207.336288 47.0 215.06218 77.0 217.068375 99.0 220.091629 73.0 222.833267 11.0 230.060455 13.0 231.953445 26.0 232.01564 34.0 232.03717 142.0 232.061096 53.0 232.080231 117.0 232.089996 38001.707031 232.113419 343.312775 232.309982 22.0 232.362656 21.0 232.369843 23.0 232.796188 12.0 232.935196 26.0 233.028702 27.0 233.105423 118.0 233.124603 33.0 233.198959 12.0 233.21814 45.0 233.232529 24.0 233.297302 52.0 233.321289 26.0 233.393265 27.0 233.402863 32.0 233.518051 26.0 233.527649 23.0 233.570862 12.0 233.582855 26.0 233.801346 24.0 233.851776 44.0 234.104034 34.0 234.164124 45.0 234.380478 21.0 234.411728 33.0 235.032547 52.0 236.281448 31.0 237.095749 36.0 245.399384 11.0 284.118469 70.0 297.737 48.0 298.900757 38.0 466.169952 2131.103516 466.2341 55.0 466.268036 91.0 468.855865 49.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267161 PEPMASS=275.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ropivacaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCCCC1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267161 SCANS=3241 39.022587 28.666893 41.038727 321.186646 43.053959 145.988892 43.056629 138.164047 55.054111 228.919174 56.049416 2526.309814 65.037964 64.573059 67.053825 297.754425 69.057213 72.371452 70.065338 274.823151 82.064941 147.490814 84.080429 9927.148438 84.087692 156.216263 84.094971 45.60321 84.164459 25.842966 98.096252 2541.161865 98.108635 27.629221 107.074005 147.738617 124.112152 70.705956 126.107513 15.602173 126.115982 54.100479 126.127754 31233.533203 126.13652 33.808121 126.142006 225.253036 126.951675 13.228595 126.994148 13.110064 127.160271 10.893432 150.092239 147.378754 275.213379 130.104706 END IONS BEGIN IONS TITLE=CCMSLIB00016267162 PEPMASS=355.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iclaprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1 INCHI=InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) INCHIAUX=HWJPWWYTGBZDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267162 SCANS=3242 43.029007 322.433075 54.033798 64.617142 60.055874 549.966858 68.025475 48.563286 68.037277 180.94136 71.059891 47.649117 72.055786 55.269234 77.038956 180.858795 79.053658 131.122314 81.044785 919.12384 81.05632 81.730766 85.051987 106.444435 91.057281 20.325232 94.039673 120.390778 104.04882 126.622383 105.043503 78.145851 107.046303 65.975487 107.061081 94.656876 109.049667 73.589325 110.059006 616.494202 111.06604 657.548462 111.071365 29.024284 115.052673 64.603477 119.060234 78.826279 123.066437 2486.005371 124.063911 94.281105 128.063202 92.845818 131.047119 100.442322 135.065079 100.03788 137.083221 186.948227 141.053864 53.23325 141.069061 362.924652 147.064774 106.204002 148.075623 208.445923 149.08316 238.731766 151.098358 174.919647 152.060852 176.829697 153.056641 95.024483 153.070404 353.319977 155.087158 69.313622 156.058548 70.516487 161.08374 160.366364 163.095352 78.126244 165.070267 290.901093 167.071152 181.515594 169.063629 124.24353 170.07048 287.845734 173.077927 38.136314 175.074677 27.146896 175.09787 206.219604 177.057861 40.661072 179.087784 53.976685 180.05632 69.17524 181.052429 137.78566 181.063873 158.410034 184.087875 497.07901 185.060028 91.315025 185.069946 46.138004 185.094406 627.933105 185.115723 24.938622 187.07663 89.277725 187.097488 193.598572 189.05452 32.961349 191.072281 42.386311 197.058533 198.821228 198.06871 109.879227 198.090378 104.667877 201.077026 169.826248 201.092682 164.547165 201.112411 197.795563 204.068954 22.089054 210.067551 45.175396 212.069733 45.585274 212.083282 270.117859 213.091187 844.140747 215.070343 328.687561 217.086884 52.148926 221.08194 85.923012 227.092453 134.237274 229.072342 42.92445 229.085663 73.847183 230.093719 362.440582 235.1008 61.546326 237.103149 88.660095 237.11322 72.501022 239.091705 68.933823 240.063217 47.834126 241.085419 110.251343 242.068634 32.903187 242.081024 320.633026 245.117615 725.554138 249.078461 55.195858 254.080261 143.55191 255.088455 534.650635 257.106293 99.936661 258.075562 156.714249 258.083374 26.444782 260.103699 82.539207 261.097992 170.746048 263.094147 77.424255 264.100433 250.339493 267.08905 28.67234 267.157471 73.555283 268.096191 69.424927 271.081848 155.671677 272.08905 310.783142 273.098419 752.947693 273.11615 46.812428 277.130585 53.37447 279.102875 58.000187 279.123871 64.549522 280.089691 139.140366 282.087524 158.910187 283.118347 127.628677 285.098083 436.634613 287.113556 654.5896 288.12204 45.435505 289.12851 81.559776 293.099945 58.406231 293.138641 133.15213 294.110504 106.750717 296.128784 439.302551 297.096924 228.578247 297.105255 52.297798 298.107697 148.139191 305.141418 119.270615 307.115723 157.153793 308.130737 24.889675 310.141571 167.704224 311.111816 118.022758 311.126465 47.424938 311.149994 273.66095 312.107697 89.40564 313.152344 215.967346 321.134308 349.049591 322.123718 92.062225 322.141357 493.698029 324.121124 147.497025 325.129974 1302.202271 326.118225 19.310482 335.623108 18.012373 337.129272 46.898674 339.145905 1548.352417 339.167633 37.205059 341.144684 65.121544 355.177246 2881.284668 END IONS BEGIN IONS TITLE=CCMSLIB00016267163 PEPMASS=409.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Irindalone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1 INCHI=InChI=1S/C24H29FN4O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30/h1-8,22-23H,9-17H2,(H,26,30) INCHIAUX=GHAMYXPEZSUOCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267163 SCANS=3243 24.358948 52.140018 42.03352 175.874725 56.049149 146.474442 58.065483 67.395203 68.04998 166.128174 70.028366 199.716629 70.064392 1094.179443 71.060097 1170.70166 83.059486 71.201576 84.067795 214.934891 84.08036 280.678284 87.092255 129.607071 91.054146 2143.414307 99.09227 81.801414 109.044525 2504.974609 111.09211 98.832657 113.070801 20610.019531 113.083534 208.456161 113.107849 555.765198 113.924606 18.90436 114.0672 165.983139 115.031906 54.99052 115.054047 10261.994141 115.815056 43.138744 128.060654 135.503036 133.03244 76.034691 133.044601 7256.900391 156.112076 49.302807 166.073441 37.348457 183.059967 172.642242 191.085129 518.907837 196.068283 2185.244873 196.077225 137.271378 196.090347 40.599442 197.140457 194.039154 199.155609 7986.307617 199.17067 80.580978 209.076157 86.299187 211.091537 18746.070312 211.106827 97.2118 211.653137 16.825764 212.13446 22.294901 212.154648 25.233177 212.904099 17.927723 409.243744 71.868095 END IONS BEGIN IONS TITLE=CCMSLIB00016267164 PEPMASS=277.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mebhydrolin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1 INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3 INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267164 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267164 SCANS=3244 39.022881 106.752289 42.033772 167.481888 44.049526 4122.387695 44.056583 24.75111 65.03849 1428.002075 90.996017 38.403477 91.015221 35.087742 91.032547 43.087627 91.054153 47595.917969 91.065063 409.415497 91.097313 11.631556 91.108757 21.796055 91.330597 21.291685 91.4758 30.132095 91.534393 22.462343 91.63961 31.437675 91.674538 41.614639 91.695496 43.426086 92.046341 14.322111 92.129173 14.194757 92.297424 15.880606 117.071411 61.68121 130.065475 299.420929 143.074295 275.420685 156.081573 205.76506 204.079941 77.136574 218.096283 136.491272 219.111771 53.810829 220.109512 120.46463 234.127853 6166.112305 234.144699 34.973694 248.143555 124.127052 END IONS BEGIN IONS TITLE=CCMSLIB00016267165 PEPMASS=419.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=345304-65-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc(CCCNCCCO)c1 INCHI=InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29) INCHIAUX=HSQAARMBHJCUOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267165 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267165 SCANS=3245 42.033619 183.394318 44.04953 1620.248413 55.054474 43.648041 56.050354 159.637848 58.065327 1467.668823 67.054558 786.779663 68.051071 30.026768 69.070099 416.298401 70.065025 2347.806152 72.081001 478.029724 77.038948 312.961243 79.053635 678.821655 81.069595 1621.570557 81.075745 83.292358 83.086555 230.995514 88.076439 33.78772 91.054352 380.222351 93.070038 2666.768311 93.086128 74.741028 95.085938 497.253632 105.069069 264.597992 107.085442 2162.398438 115.056381 62.809017 119.047195 150.903748 121.101059 660.882629 125.014137 721.794678 147.116699 77.237602 149.132767 2575.043701 149.141373 27.448553 151.030746 138.127869 153.009995 4669.659668 153.020554 123.74099 169.004822 119.16227 179.027313 177.117325 181.04184 152.216858 193.041489 121.399437 196.053207 311.783234 208.052109 1832.947876 208.060074 52.212971 224.085648 629.685364 226.06337 729.437866 228.058197 41.048828 236.083267 2364.212158 254.094498 2933.005615 330.152283 116.567871 330.164703 332.901215 361.204407 267.500946 373.205048 958.104492 401.235657 4236.205566 419.24646 18244.388672 419.271759 90.476669 420.21405 34.089375 421.273499 28.330496 END IONS BEGIN IONS TITLE=CCMSLIB00016267166 PEPMASS=321.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=denbufylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O INCHI=InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3 INCHIAUX=HJPRDDKCXVCFOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267166 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267166 SCANS=3246 55.029499 114.489876 55.054092 37.605587 57.033756 594.658997 57.039482 70.126045 57.069271 63.918327 69.044861 178.85994 84.044167 678.225708 86.060005 163.748398 95.048523 87.677078 96.031219 57.55117 96.045181 153.037369 96.058395 116.061806 110.034714 807.779907 111.05513 583.39856 111.060043 26.693853 121.038673 144.217041 122.072197 100.66745 123.042984 127.133621 135.031342 120.499329 136.013016 261.9823 138.065598 180.738815 142.061646 34.038185 152.08223 117.715034 153.040726 1053.865356 154.029831 30.414351 164.045578 55.553776 166.048096 131.6147 166.061569 1570.64502 180.073608 22.060104 192.041519 250.217407 194.129211 240.970337 204.113846 43.439297 209.066605 2956.443115 209.1035 153.460907 222.112411 56.272297 222.124191 179.506088 265.119385 59.36517 265.129272 2967.072754 265.167328 62.19088 279.185211 46.550232 321.191711 1831.136475 322.191101 131.898544 END IONS BEGIN IONS TITLE=CCMSLIB00016267167 PEPMASS=467.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carumonam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O INCHI=InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26) INCHIAUX=UIMOJFJSJSIGLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267167 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267167 SCANS=3247 46.028698 36.079086 57.021347 128.959427 60.04438 244.70517 61.010117 31.259605 71.9897 32.835171 79.029205 64.045219 84.019081 42.132328 95.023773 80.419098 97.039207 124.49707 98.005295 116.890862 99.000938 52.71743 103.04924 65.51902 104.032761 49.19849 106.038193 35.076462 111.003693 38.344238 113.016342 70.007721 113.034035 48.284023 124.010445 146.349884 125.004616 131.014191 126.012169 1805.886475 126.026764 12.561938 128.005722 70.780418 128.02916 35.56955 137.015594 33.650238 138.011597 71.247223 138.995071 121.001633 139.020477 147.587341 142.008224 50.923882 154.008087 22.898319 155.014084 35.069626 166.031738 817.421204 167.03273 67.4842 168.022507 36.028641 177.02272 79.734131 180.994064 39.187183 181.015411 64.260597 182.014053 32.76918 182.025543 301.586731 204.027863 73.658447 204.03511 205.628494 206.026672 45.055431 206.051865 72.467445 207.03215 60.306557 209.012527 762.854126 209.020966 30.106619 210.019958 841.368164 211.009277 33.191517 222.046204 13.192805 241.039352 902.258179 280.04953 191.151154 285.029449 1637.397217 286.025085 96.037811 298.063324 29.134794 387.071259 164.427719 END IONS BEGIN IONS TITLE=CCMSLIB00016267168 PEPMASS=296.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carvotroline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc2c(cc1)[nH]c1c2CN(CCc2ccncc2)CC1 INCHI=InChI=1S/C18H18FN3/c19-14-1-2-17-15(11-14)16-12-22(10-6-18(16)21-17)9-5-13-3-7-20-8-4-13/h1-4,7-8,11,21H,5-6,9-10,12H2 INCHIAUX=PMXOASNGMJAYTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267168 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267168 SCANS=3248 77.037476 110.616074 78.033234 227.039001 79.05397 216.174973 80.049637 81.724205 94.06543 226.121231 106.064827 5375.953125 106.07753 45.287552 108.080795 161.244385 118.064819 39.24369 135.04715 67.884239 135.091614 1689.08252 142.067062 44.521862 146.041733 44.871071 147.059891 77.011856 161.067078 25.98785 162.072372 1275.320068 174.071167 536.412659 203.09845 42.178593 END IONS BEGIN IONS TITLE=CCMSLIB00016267169 PEPMASS=400.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Difloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2)CC1 INCHI=InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) INCHIAUX=NOCJXYPHIIZEHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267169 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267169 SCANS=3249 42.034306 617.883301 44.049664 121.08551 56.049095 389.862335 58.052376 70.896492 58.065166 5146.287598 58.07058 107.504143 70.06488 966.669617 72.080643 587.173218 82.065262 374.50061 84.081009 235.90332 89.03875 101.958771 108.034164 103.012886 108.036392 26.593678 109.04554 337.922485 110.039879 260.176819 116.048912 298.400818 121.045212 74.045189 122.040192 72.839455 123.02459 150.192322 128.049942 217.411911 130.063278 160.938522 133.048218 55.697838 134.03949 275.256866 134.060272 74.739708 135.047607 298.886444 138.036407 102.117813 147.022171 79.463959 148.055801 568.907227 155.058945 486.703674 156.044815 38.36121 162.034622 159.624298 164.050171 202.211731 173.107269 34.369411 175.066376 177.620743 176.049622 88.047897 178.066803 76.924835 180.044861 111.295654 183.059204 220.874329 203.061264 235.484604 209.061676 162.188248 229.070938 70.818489 238.065811 167.639359 238.083832 37.303341 242.076172 71.28434 243.079224 58.256908 251.098312 29.757608 256.059082 61.556095 256.080414 45.035595 257.064606 177.650772 257.089417 80.485558 261.07663 21.258482 261.084259 24.972097 270.061035 47.844078 271.082275 200.911713 273.081268 193.664658 273.089661 79.370712 279.092255 206.834213 281.087677 349.970581 281.105377 26.446005 283.067596 226.048935 285.083435 1955.670288 286.084442 195.437347 293.095398 126.41671 294.119293 48.322414 297.076111 60.579063 297.08606 109.822479 298.730286 22.884888 299.058258 22.632929 299.099121 22547.488281 299.119598 220.779327 299.269348 21.256798 299.521942 22.434896 300.695557 28.674549 301.408386 11.902586 308.11911 114.874855 311.090271 35.986725 311.098602 523.907043 313.114655 408.896729 325.076569 43.134335 325.118805 84.035553 326.080688 47.717896 327.119598 133.543732 336.150818 761.855774 336.16449 83.650597 339.109772 24.10454 339.117218 87.385239 339.122131 219.541931 354.141357 1260.694214 356.133575 78.717758 356.157501 9520.916992 356.181 17.591167 400.146423 214.339828 END IONS BEGIN IONS TITLE=CCMSLIB00016267170 PEPMASS=379.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Finerenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2 INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26) INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267170 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267170 SCANS=3250 81.032791 85.161957 91.053604 123.052711 104.048599 119.320152 117.057358 87.724457 118.065834 300.612 128.050583 59.00338 133.092224 56.210453 144.068802 69.330826 145.075867 1159.287476 146.059555 91.364044 149.072937 129.559143 158.047455 124.915733 159.09082 179.610229 160.039062 469.052734 160.059799 71.253487 173.071091 6058.946777 173.082474 111.629959 175.086975 2366.209717 188.094345 184.46373 201.065674 7978.591797 201.076416 166.856857 217.082245 74.051826 218.092239 13844.669922 218.104279 166.390488 219.090439 651.380127 219.110626 15.284144 219.253632 35.482922 246.122391 566.418884 255.367126 20.924599 274.099976 227.417206 276.07428 82.113335 290.093201 570.068665 291.087189 63.233665 291.100098 232.445877 302.091339 303.573395 304.073029 707.177612 306.124817 580.683228 319.089966 34.554504 332.104309 169.32254 334.119263 11944.801758 334.143982 207.989624 347.125366 39.754444 349.128357 421.285522 379.176636 741.455505 END IONS BEGIN IONS TITLE=CCMSLIB00016267172 PEPMASS=509.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BELNACASAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31) INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267172 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267172 SCANS=3252 70.049438 11.586158 70.065117 6596.202148 70.074768 43.72744 72.043945 117.788551 82.029831 26.4998 100.039047 160.79187 100.077919 40.863842 102.089905 103.204666 126.00795 102.866615 128.025055 42.740494 128.034302 371.428192 128.070267 828.901794 146.081345 431.611023 154.005173 8497.667969 154.017075 79.149094 154.026291 40.544434 156.002594 1145.890503 156.009186 105.538055 156.065125 345.396088 174.075943 825.296448 197.093124 163.94429 197.129379 32.845238 239.093689 947.87616 241.090805 189.052612 243.134262 3164.00293 243.147522 41.290421 267.091309 565.206787 END IONS BEGIN IONS TITLE=CCMSLIB00016267173 PEPMASS=531.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BELNACASAN [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31) INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267173 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267173 SCANS=3253 149.071884 75.481331 265.115753 94.09079 487.20636 755.600098 531.179443 78.633537 531.197876 1247.611816 533.201355 298.50174 END IONS BEGIN IONS TITLE=CCMSLIB00016267174 PEPMASS=312.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nalorphine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 INCHI=InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2 INCHIAUX=UIQMVEYFGZJHCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267174 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267174 SCANS=3254 37.007893 95.408646 41.039177 618.845215 42.034969 115.342644 53.039906 166.459351 55.018593 882.271362 56.05064 314.461884 57.034237 372.954254 67.04393 157.62941 67.05455 341.469482 68.050423 482.708069 69.034851 330.190308 70.065247 1229.525146 77.038498 327.771637 80.050262 363.492249 81.03347 1806.532593 82.064751 313.413605 84.080399 706.170776 91.054901 540.95697 93.055801 63.03553 94.066048 94.969528 95.072449 223.461884 98.062019 62.096466 104.049187 633.471375 105.07029 342.340027 106.065498 211.289307 107.0495 461.987244 110.061363 164.647232 115.054253 759.225037 117.059204 103.68782 117.069847 888.139465 120.080032 379.416229 123.043869 374.322296 127.053688 708.697266 131.050018 156.38324 132.044403 1476.46814 134.06134 134.421295 140.062927 136.512711 141.070084 532.969177 144.057022 414.304596 145.064911 914.016357 145.077347 92.378174 147.044281 1374.186035 148.075912 1832.851196 150.056015 1200.781738 150.091095 107.246178 152.060562 597.136475 152.074036 62.302055 153.069901 2131.0625 154.07901 338.690338 155.048767 99.134529 155.060089 190.807068 155.085342 1119.040527 157.063934 1568.449341 158.073318 278.271484 158.095612 97.182709 160.046738 88.548233 161.058914 333.581238 162.054459 929.895813 165.069839 2086.279541 166.084396 112.608078 168.057922 254.231003 169.061172 280.018768 171.041702 263.012665 171.079849 466.963562 173.060913 1346.989014 173.095276 251.92894 178.077744 239.807068 181.064514 1861.566772 181.076691 85.720825 183.079788 1071.256226 184.051346 622.79895 184.078262 252.660599 185.059586 2507.924072 190.078049 108.098999 190.122635 143.581238 191.086166 430.840057 193.064743 754.829346 193.099243 276.771637 197.060654 123.38324 198.066177 468.428162 199.07489 947.465515 199.111038 110.375648 200.065994 175.015182 201.077698 826.388306 201.091064 2809.952393 207.081299 219.177643 209.059006 1474.329102 209.095093 448.99649 211.075714 1768.001587 215.068207 160.738541 216.100876 72.548233 219.081268 226.313675 221.096237 260.377014 224.075729 166.934006 224.104492 102.829941 225.090729 132.677704 226.060715 196.36731 227.070389 1409.244507 229.085968 2143.993408 231.117081 76.10659 234.093109 52.720821 236.080078 88.350235 237.094406 239.91684 238.093826 242.844696 242.119293 209.786713 243.092209 98.520294 252.103622 778.526489 255.101288 99.421295 270.11261 2679.619629 294.149689 466.903625 312.159485 22871.679688 312.993988 41.342648 313.328003 25.345177 313.622284 15.137058 314.73468 19.274117 END IONS BEGIN IONS TITLE=CCMSLIB00016267175 PEPMASS=452.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL421533 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC1Cc2c(cc(OCCCNc3ccccn3)cc2)CN(CC(F)(F)F)C1=O INCHI=InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30) INCHIAUX=PVDGZHKJXXVONO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267175 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267175 SCANS=3255 39.023869 64.680168 41.039509 134.464722 50.015457 74.76458 51.02351 132.31604 55.01889 99.869789 67.041779 140.657669 78.033936 2683.416992 80.04982 1216.946533 80.057762 96.949989 91.053879 222.913727 92.048737 118.835396 93.057167 790.596436 94.052834 2225.255371 94.060616 29.82214 94.065987 50.152271 95.048843 72.809975 95.060677 8078.726074 95.067337 33.535103 95.073349 43.422607 96.052025 72.895218 96.074562 48.991222 105.044022 143.652924 105.072128 39.68541 106.065636 112.179771 106.071838 84.53231 107.048782 122.891632 107.060402 31400.533203 107.072739 459.923706 107.590065 27.095495 108.057541 327.85672 108.066841 2441.909424 108.081787 30.906248 108.245506 32.93568 115.054604 136.321869 116.049194 180.538986 116.061821 163.329803 119.059647 365.926849 119.0858 167.333405 120.08078 1612.269409 121.066368 87.15847 126.016747 43.109703 128.060471 68.446045 129.068497 150.362595 131.050629 62.956348 131.088043 251.003159 132.056229 58.40527 133.063309 82.045425 133.076004 2322.131592 135.081528 149.974777 135.091888 25348.029297 135.102386 193.745132 135.108139 28.276619 135.116318 35.615349 135.173996 88.396912 136.103104 74.184441 136.11145 83.883972 142.07428 82.00853 143.085434 89.110252 144.057266 122.870125 145.064484 333.076874 147.080688 707.981445 147.090973 144.747513 147.098541 33.928814 149.110138 63.588547 157.101288 127.486938 158.072601 47.103172 159.080612 6508.242676 159.092697 51.084858 161.058899 51.91642 161.07692 38.145306 161.095581 224.33374 167.084503 50.03791 169.06337 33.77507 169.078033 71.027405 175.074066 89.997963 185.096619 300.36972 187.112228 134.54776 200.073166 40.725689 201.090195 93.328362 213.092529 655.544678 214.987701 51.067371 241.086868 403.307526 241.110077 31.793526 253.134338 76.664864 259.097046 1400.167969 282.170837 36.688175 300.084595 640.949829 307.145172 52.26973 312.089355 62.42527 325.15686 225.788925 326.100647 65.356689 336.171661 52.720058 340.100464 74.728462 340.115662 1602.499023 341.111908 51.297203 352.16275 129.793808 353.149902 5446.416992 353.167267 96.842514 364.167725 210.99028 366.16272 126.041664 392.153656 81.677582 392.158752 463.238586 406.172485 1337.526855 412.167633 135.61261 414.180481 85.501678 415.166351 53.407104 416.159668 82.929497 432.173859 84.421738 433.177979 115.421791 434.168976 6019.167969 435.186035 67.007256 450.162689 44.12381 451.166901 65.395668 452.127289 36.768753 452.1521 90.691818 452.17981 29299.763672 452.203278 159.774582 453.141571 43.719776 453.589722 36.351547 454.142151 28.031567 END IONS BEGIN IONS TITLE=CCMSLIB00016267176 PEPMASS=342.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Coluracetam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1 INCHI=InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23) INCHIAUX=PSPGQHXMUKWNDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267176 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267176 SCANS=3256 39.02356 127.832657 41.039959 240.966675 43.054623 201.466492 67.055603 18.732895 68.049789 540.327637 69.034164 1702.22998 70.065376 6221.085938 70.070023 145.966553 77.039124 66.834267 80.050407 218.193771 93.069962 61.02755 95.047821 35.517292 98.060181 14069.81543 98.068489 175.901459 98.939461 15.483027 103.052002 20.321688 123.09639 45.314442 126.054436 528.844727 130.066452 38.831123 134.061844 30.91209 144.078751 16.863739 150.089172 41.962387 163.087112 42.358566 172.075226 37.227818 172.112885 107.310547 175.085999 122.318413 176.105728 57.384415 177.10144 113.082642 177.1082 79.704613 188.093979 35.598297 189.101242 185.751846 190.122726 38.824154 200.109192 38.043056 202.107483 94.446701 217.039032 10.278738 217.133331 18440.425781 217.152252 43.730583 218.117233 1303.37561 229.133911 864.258179 239.118622 114.414398 244.118744 43.101261 298.188721 72.420677 342.181671 2969.203613 343.17215 29.732838 END IONS BEGIN IONS TITLE=CCMSLIB00016267177 PEPMASS=491.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=105128-93-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1cc(Cl)c(Oc2ncc(Br)cn2)cc1 INCHI=InChI=1S/C18H11BrClN5O5/c19-10-8-21-18(22-9-10)30-15-6-5-11(7-13(15)20)23-17(27)24-16(26)12-3-1-2-4-14(12)25(28)29/h1-9H,(H2,23,24,26,27) INCHIAUX=WKXWMGOTZJGIIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267177 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267177 SCANS=3257 50.015591 42.0 51.023701 727.0 78.034073 742.0 90.033318 95.0 92.024765 220.0 105.928917 85.0 123.991356 109.0 123.994576 170.0 124.770134 22.0 127.018066 145.0 129.023239 123.0 131.925888 109.0 149.873749 74.0 150.01796 3380.0 151.160904 35.0 152.99765 652.0 153.004791 91.0 154.484833 42.0 156.938538 106.0 158.026505 11.0 168.996353 81.0 174.94223 80.0 174.950546 94.0 179.001495 284.0 192.012283 96.0 202.015549 98.0 205.016556 706.562378 212.046341 108.0 241.935303 59.0 248.002686 127.0 248.963074 261.0 261.95993 43.0 263.977081 64.0 264.978333 90.0 282.921814 139.61821 282.927338 280.381805 284.926575 119.0 289.95166 169.0 291.955078 100.0 298.946991 43.0 300.962616 78.0 325.932983 4874.0 325.963837 64.0 326.917969 99.0 326.927277 61.205925 327.90979 108.0 327.930786 3383.106934 327.972382 63.0 328.370697 24.0 328.806274 26.0 329.592773 28.0 329.624146 23.0 455.815033 82.0 477.452545 21.0 478.747253 39.0 490.286987 99.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267178 PEPMASS=588.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tradipitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1 INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2 INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267178 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267178 SCANS=3258 79.042168 3108.056641 79.050995 79.408485 104.051849 176.17659 105.045135 1503.060425 107.060219 77.931213 110.999657 79.682724 120.046059 88.189934 127.01873 70.778839 138.995056 2153.582764 139.006393 113.7173 140.990906 710.152161 179.07222 240.811066 181.075714 96.52668 182.082901 474.878357 194.073517 124.107101 195.066315 258.791687 195.075089 46.210403 209.072769 33.110638 209.08754 34.824055 214.042084 370.69101 216.021423 147.609756 216.034119 73.126358 220.077698 107.479912 221.071396 86.563889 222.061478 61.064701 227.029404 590.986023 228.021118 43.661896 228.079834 753.720642 229.028702 43.170944 230.035034 140.952866 242.035385 544.718323 244.032761 186.154175 253.026825 49.510246 255.091995 552.732788 256.039368 37.912575 256.075531 459.770111 256.097473 577.68335 257.118713 66.739136 271.088745 156.020538 282.080658 162.777588 283.045715 46.598217 283.061768 115.449982 283.086609 28671.154297 283.105652 163.377563 283.793976 37.032379 284.036987 45.144741 284.081726 314.796112 284.164246 37.357891 284.211884 37.027798 285.298798 22.119728 285.532288 19.134762 286.024261 21.21389 286.274841 35.229855 291.067841 1629.399902 293.056519 304.945923 293.082336 33.761665 294.061859 63.787605 298.09729 8284.336914 298.115448 98.710449 304.054962 197.66188 305.061768 190.25029 305.07135 191.137894 306.064209 112.717262 307.063599 154.85643 307.073883 42.871582 318.070953 200.881653 318.085358 56.565327 319.029144 159.34053 319.06311 62197.578125 319.085693 879.933105 319.988281 49.768616 320.217468 14.173427 320.230774 71.588127 320.681519 33.777569 320.699615 36.313206 320.869141 13.556957 321.045868 165.480865 321.075134 1595.001831 321.102692 30.378513 321.255646 50.246384 321.540894 13.094922 321.704254 12.906461 321.725983 25.259714 322.083649 355.536469 323.06189 97.305428 330.052002 30.420227 330.061584 95.822769 331.066315 497.825348 332.053223 108.593765 332.060577 190.615753 332.071869 520.53125 333.051941 51.633965 334.060242 44.572556 343.068726 159.228027 346.076935 67.103882 349.085663 78.440811 416.049469 48.83992 420.09668 275.562988 421.099945 807.077698 456.057953 651.077026 464.365143 40.062412 481.051453 819.633972 483.047363 191.774841 506.109802 767.90448 524.12146 43.942436 525.121643 64.680031 533.07373 95.62899 534.092712 78.395851 535.078186 89.312111 535.097778 46.610394 540.084351 69.298531 542.083862 503.560059 544.063232 62.61573 559.085083 62.778423 560.095215 4511.93457 588.102478 3047.532959 END IONS BEGIN IONS TITLE=CCMSLIB00016267179 PEPMASS=524.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL82231 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC(=O)NC(CC(=O)O)C(=O)NC(CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1 INCHI=InChI=1S/C26H45N5O6/c1-2-31(23(33)10-6-9-18-11-13-28-14-12-18)17-22(32)29-21(16-24(34)35)26(37)30-20(25(27)36)15-19-7-4-3-5-8-19/h18-21,28H,2-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35) INCHIAUX=PWINFPFVCZSLBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267179 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267179 SCANS=3259 42.034969 125.0 44.047184 142.0 44.050312 75.0 56.048702 112.0 58.065525 1122.166016 60.081272 101.0 67.053467 104.0 84.083069 114.0 108.078308 65.0 109.101212 61.0 110.09597 75.0 110.688377 54.0 126.128075 368.0 136.110352 634.0 138.128799 73.0 154.123184 1444.652588 155.051468 12.0 156.128967 86.0 172.12854 82.0 173.094147 71.0 195.1866 466.0 201.087967 109.0 211.179352 424.0 212.561249 20.0 239.174759 828.847351 240.18689 87.0 241.859589 33.0 309.203247 135.0 334.176483 73.0 354.205017 678.361694 355.192719 124.0 359.270538 28.0 524.330261 156.0 524.342346 139.0 524.568176 50.0 525.343872 246.0 525.374268 67.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267180 PEPMASS=383.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162430 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(C#N)c1ccc(OCCN(CC)CC)cc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C23H27ClN2O/c1-4-22(18-7-11-20(24)12-8-18)23(17-25)19-9-13-21(14-10-19)27-16-15-26(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3 INCHIAUX=DBXHTQKBPYCCQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267180 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267180 SCANS=3260 42.035191 163.964127 44.033379 61.838203 44.050274 4245.836914 44.054611 129.43013 44.058041 60.774944 56.049713 101.036827 58.065578 18004.873047 58.074379 134.162964 59.04406 18.018625 59.061806 84.620583 70.065132 182.404221 72.081268 6881.169434 72.086288 104.384094 73.089073 410.642609 74.09655 549.419067 86.096107 760.681396 98.095779 129.009872 100.112366 9818.59375 100.277596 25.711578 101.569328 13.344863 102.184906 11.695504 103.053642 95.031311 115.054184 146.384796 116.049324 37.788635 119.047935 27.884184 125.0159 335.169678 128.057831 64.999756 130.066269 70.324097 137.014297 136.797073 139.030243 180.951599 149.013885 68.760208 153.055313 23.94916 154.063843 34.534023 158.058868 91.138138 160.073395 46.993336 198.090347 41.788895 200.026993 62.175217 202.042328 41.093868 203.070984 114.868309 215.087524 36.496559 220.086624 53.963337 226.049805 28.987703 231.101379 131.316849 232.08551 43.957832 233.094238 22.908421 238.041565 68.347122 240.045731 34.728561 241.03363 29.599092 241.041245 201.320129 243.037277 44.346939 246.093033 57.224926 247.097626 22.374722 248.119492 113.444504 254.072357 38.765392 256.059021 75.274963 268.054596 42.230759 268.065887 46.496021 274.122711 74.686378 280.052032 22.300371 281.060181 75.587494 282.069855 146.759369 283.088501 255.462906 283.097137 52.923664 294.067108 30.160795 310.091095 45.917171 310.100708 447.449554 383.187927 3669.776123 384.213959 61.672665 END IONS BEGIN IONS TITLE=CCMSLIB00016267181 PEPMASS=313.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ethisterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3 INCHIAUX=CHNXZKVNWQUJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267181 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267181 SCANS=3261 41.03965 170.894089 43.018936 320.665985 53.039749 140.877777 55.05468 77.071564 67.054863 403.779633 69.033905 82.284828 69.069824 495.364258 77.038948 433.40274 79.054283 1515.510864 79.061638 93.195145 81.070129 1456.764038 83.049126 512.384033 91.054207 1114.741577 93.070801 341.835754 95.048958 150.715637 95.085732 406.973175 97.064934 6139.495605 97.07711 189.868576 105.069588 367.299408 107.084465 270.65979 108.057083 84.886162 109.064781 4820.734375 115.05323 119.406082 117.07003 144.513779 119.086319 476.042969 121.064857 110.567513 123.080215 519.698303 128.061523 188.773514 131.085205 222.08754 133.101883 150.811371 145.10173 212.031799 185.131729 138.498734 187.147461 82.345108 199.147888 104.330177 227.180695 42.684334 237.165771 132.796097 243.177109 19.002476 313.21524 252.093796 END IONS BEGIN IONS TITLE=CCMSLIB00016267182 PEPMASS=573.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Refametinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1 INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3 INCHIAUX=RDSACQWTXKSHJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267182 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267182 SCANS=3262 41.039963 68.651299 69.069931 226.297333 97.063805 191.988174 115.075264 195.561417 143.041962 110.085068 173.05191 292.318237 247.068802 247.008499 248.075775 596.760742 252.050507 1439.002808 266.066345 445.233154 268.081543 1001.243286 358.950226 361.361023 373.971161 5627.253418 378.95517 104.537491 393.940796 39.751766 393.958588 154.285843 393.97818 20587.4375 394.006622 73.596405 395.815796 21.158998 473.0289 59.20068 END IONS BEGIN IONS TITLE=CCMSLIB00016267183 PEPMASS=559.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=atorvastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40) INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267183 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267183 SCANS=3263 43.019226 74.593513 71.01355 79.262794 77.039124 219.47641 79.05336 149.860855 92.050316 98.86467 101.059731 102.327469 107.051437 38.542526 120.044823 78.733635 250.101776 752.84375 252.108414 39.375381 252.119873 82.999557 292.147919 1080.471802 294.167175 159.638947 318.167908 138.5242 362.154663 164.94783 370.129517 66.349251 379.15506 55.559704 380.164215 459.755157 398.172394 196.697937 402.181305 33.79771 404.200378 98.35775 406.143097 57.915257 406.181793 85.989449 422.21286 766.871704 424.155548 61.171772 440.223297 2784.233643 448.195129 63.047081 466.200439 383.615814 468.212738 85.881004 END IONS BEGIN IONS TITLE=CCMSLIB00016267184 PEPMASS=296.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DIISOPROMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C INCHI=InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3 INCHIAUX=YBJKOPHEJOMRMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267184 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267184 SCANS=3264 38.014183 80.096893 39.021824 169.368042 41.037727 797.157898 43.053387 408.545929 44.04858 139.894958 65.03801 782.607788 65.044037 77.205719 72.08065 477.87146 77.234207 35.755741 86.095291 196.030304 86.845291 57.250778 91.037727 33.744297 91.053505 20186.335938 91.064491 165.443298 91.784943 15.247022 92.280296 28.477507 102.127579 129.644775 104.609337 20.778177 105.069992 405.428284 115.054062 3005.175537 115.066353 37.10173 117.069733 5635.945312 117.082413 44.513474 128.064316 73.757057 131.084061 19.288319 133.102341 342.098114 133.118835 28.295624 141.070206 48.169678 151.053665 139.995087 152.061996 1912.525269 165.069275 1642.388184 167.064819 15.161733 167.085403 9705.560547 167.102402 25.182829 169.101791 81.449265 179.086624 52.551651 180.091782 107.248383 193.104996 58.491417 195.116165 1160.048828 209.132751 450.111298 212.142899 2394.563721 252.173447 163.957397 254.031189 22.521799 254.176697 44.260941 254.190292 8583.420898 254.208725 26.604704 255.203308 61.455105 255.418259 31.75181 296.231018 13.893372 296.237305 3381.03125 296.249176 106.629601 END IONS BEGIN IONS TITLE=CCMSLIB00016267185 PEPMASS=370.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sdz 220-581 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O INCHI=InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23) INCHIAUX=VBRJFXSFCYEZMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267185 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267185 SCANS=3265 117.058105 149.568787 125.015289 599.846985 130.065796 454.788483 165.070465 527.867737 179.085129 1162.440674 189.068237 147.368576 190.077271 77.774124 191.073563 149.822067 191.082214 103.961281 192.091263 127.628326 199.030075 62.330593 206.098114 489.346008 207.09317 116.069511 207.104019 2930.891357 209.09584 90.251534 213.044739 224.598557 215.0634 481.134003 225.047394 2094.613037 227.048737 868.892151 229.044952 84.540039 242.073517 7931.999023 243.057861 93.338814 244.070496 1060.056152 244.090622 345.734039 289.014862 153.548248 297.043732 95.455856 306.045227 4670.09082 307.028229 2614.503662 309.02478 473.808014 324.055206 30587.193359 324.078583 89.443535 325.046631 253.141754 326.133698 17.330595 335.017273 35.292614 1131.350342 10.389117 END IONS BEGIN IONS TITLE=CCMSLIB00016267186 PEPMASS=319.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Noopept [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1 INCHI=InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22) INCHIAUX=PJNSMUBMSNAEEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267186 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267186 SCANS=3266 26.377316 48.637569 65.037926 469.456726 70.051575 79.356445 70.064529 49580.789062 70.074295 754.952393 70.308777 79.369263 70.55542 28.463476 70.656532 43.797279 70.672371 21.369022 70.830101 31.628954 70.929657 50.131359 91.053917 15406.636719 91.063583 93.404541 92.066711 42.01638 188.107346 964.310913 201.121582 216.856461 216.103516 129.100998 END IONS BEGIN IONS TITLE=CCMSLIB00016267187 PEPMASS=355.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etacstil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccccc1)c1ccc(C=CC(=O)O)cc1)c1ccccc1 INCHI=InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27) INCHIAUX=HJQQVNIORAQATK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267187 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267187 SCANS=3267 45.275806 96.0 65.901192 71.0 69.068542 114.0 77.039619 119.0 90.780769 29.0 90.824173 52.0 91.015869 71.0 91.054642 1392.0 103.053009 171.0 105.044373 93.0 105.069328 741.0 105.076569 92.0 114.381538 11.0 115.054428 175.0 117.071327 186.0 121.064362 111.0 125.637878 11.0 127.051956 68.0 127.059044 163.0 128.061676 1453.35376 128.849854 25.0 129.104919 11.0 129.667679 57.0 143.048126 283.0 145.065033 225.0 152.062317 190.0 166.083145 31.0 167.08049 75.0 167.086578 122.0 174.497971 11.0 178.075104 215.980957 179.085876 91.0 181.064011 242.0 181.936691 34.0 187.323013 11.0 190.077621 238.0 194.100754 126.0 201.110291 14.0 203.088531 74.0 207.116989 98.0 215.085251 80.0 216.09346 304.476746 219.079269 81.0 219.719025 11.0 231.121826 121.0 241.100632 390.0 241.122437 97.0 244.087402 235.0 244.111908 20.0 259.112946 41.0 260.115082 115.0 291.121063 107.0 319.152588 125.0 354.227722 80.0 382.998413 11.0 429.787842 11.0 497.865906 11.0 546.52002 11.0 599.312988 28.0 636.273621 11.0 704.687805 11.0 715.872131 11.0 737.822144 11.0 783.82428 11.0 965.219116 11.0 997.811279 11.0 1090.126221 11.0 1110.276245 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267188 PEPMASS=579.369 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prednisolone farnesylate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3 INCHIAUX=SBQAKZYUNWNIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267188 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267188 SCANS=3268 53.037003 69.039528 55.017483 59.464832 55.052864 146.516678 55.056721 34.024887 57.065289 51.158642 67.053162 312.992798 69.033913 45.596245 69.068764 339.242737 77.039101 67.36554 79.053032 161.8004 81.069389 1154.650513 83.085541 154.854996 87.042313 45.595581 91.05468 110.929115 93.069588 481.013092 95.084999 926.38739 97.065346 78.117027 97.101189 132.676193 105.069519 107.895996 105.083923 59.633526 107.08493 544.71106 109.06488 89.901627 109.100517 905.658386 111.079689 81.88562 111.114586 61.370056 119.085663 166.593155 121.064827 186.953781 121.10125 399.066833 121.114479 19.775299 123.040688 40.15023 123.081573 48.204533 123.116585 490.698303 125.058983 87.244423 125.805832 34.744522 131.084412 57.051697 133.101471 109.365356 135.079773 187.649673 135.116852 375.57489 137.096695 68.314896 137.131943 117.811935 145.099991 202.997818 147.080276 702.220764 149.133636 84.105797 159.080368 58.373878 159.11673 114.660767 161.094635 69.112656 161.132141 42.595921 171.079208 301.9505 173.095779 165.142578 175.1492 107.34201 177.163589 184.802872 191.17984 138.565292 195.101349 21.326151 197.095886 101.832573 199.110703 63.099083 201.155136 42.740437 201.165405 145.928497 205.120392 44.808418 211.109299 78.834999 213.094254 27.301315 218.124878 26.941633 219.113068 37.052738 219.174026 73.066612 221.097885 50.754509 223.106873 66.634254 225.127594 28.769184 237.125793 162.231201 239.140991 65.778862 239.147141 30.130854 249.126175 36.188469 251.106995 39.322182 251.144165 38.341568 262.130219 44.137836 263.142517 77.109764 265.160126 214.490021 279.172852 87.619446 289.158386 265.396576 289.166962 18.919565 307.161255 21.1584 307.170044 230.757935 325.179626 27.350142 363.286926 33.002045 417.296387 40.175541 461.359344 19.934225 573.413818 21.675991 576.428345 25.302746 589.404175 28.663288 595.384094 32.008999 END IONS BEGIN IONS TITLE=CCMSLIB00016267189 PEPMASS=571.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1 INCHI=InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40) INCHIAUX=DGKMBNVRIZTNTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267189 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267189 SCANS=3269 41.039387 70.737206 55.01918 357.429779 55.055592 284.106232 67.055321 692.164795 69.070648 1294.808594 77.038368 188.135956 79.054535 97.164841 81.070778 1351.492554 83.086449 439.206299 89.058205 54.975124 91.054665 644.408264 92.050522 67.630394 93.069626 722.916016 94.06897 115.98877 95.049789 289.556274 95.085869 176.865128 96.081528 368.799774 97.066124 328.745728 98.098 231.866745 106.065437 95.655182 107.049858 83.683487 109.089294 190.605667 109.100494 128.941528 110.096939 865.71875 111.079384 347.806946 117.058594 177.016876 118.065048 1081.990967 119.062271 88.342781 122.061806 54.212654 123.091484 257.979767 124.076164 306.400391 130.064651 865.178528 131.060028 1069.782104 131.085358 69.322754 132.04422 526.075562 132.080826 109.676193 133.078796 154.477768 134.061508 153.838974 137.109024 62.156128 141.069809 64.872505 144.043442 164.712921 144.081909 99.624542 145.076462 417.713196 146.059875 228.289246 147.055634 1723.35376 156.07843 138.85257 157.077698 634.029785 157.086548 58.545879 159.056213 126.239227 159.092331 176.599304 160.063812 439.226196 168.080688 255.451202 169.098709 220.240936 170.058105 114.853302 170.083923 238.667053 172.062286 87.25515 172.075119 62.990829 173.071365 203.947128 174.065826 61.521561 178.059677 87.955971 182.079117 62.677338 182.096207 247.499496 184.111542 374.963226 185.070236 101.954033 186.127823 483.084839 194.096878 186.583954 196.111877 772.94104 197.111618 128.018509 197.124725 176.535873 198.114777 358.511749 198.127289 2218.513916 199.084061 271.798096 200.143326 797.13562 206.094101 80.047867 210.0923 295.69455 210.12738 121.956268 211.103073 105.490562 211.124268 338.782349 211.131119 98.469948 212.108109 288.261993 212.130234 1315.828125 213.138687 2625.888672 213.147842 131.681274 214.071701 240.604431 214.078491 104.667328 214.146851 366.259155 223.121063 92.021332 224.108627 335.376984 225.114517 1944.412964 225.138733 414.109009 227.11763 2666.671631 228.125183 3828.310303 228.138535 443.540253 230.116302 123.162621 230.127243 115.427567 238.086227 604.233948 238.147171 200.264114 239.119568 140.073532 240.102982 157.706833 241.134033 1860.482178 242.126053 63.73251 245.14978 72.234993 251.155853 57.200901 252.138275 103.886345 252.161636 201.732208 253.107849 192.39415 253.133041 65.235046 256.145905 202.54422 257.129486 359.706757 261.062286 145.634125 265.17038 417.976166 266.125763 134.613739 266.13385 60.358002 269.127838 254.439682 276.17627 96.017281 277.183685 147.97345 278.190582 656.978271 280.126678 114.023125 280.13446 691.157837 281.164642 88.452637 283.141785 96.725525 293.14212 693.739502 293.177277 344.099976 293.199341 517.748108 294.208344 513.948425 295.215424 592.71637 295.22522 86.731102 297.15979 406.286865 310.199219 109.857681 310.207794 131.652969 311.212646 235.203644 320.164673 189.935822 321.17215 2694.731934 322.230072 338.105011 324.196686 83.985138 325.192017 277.434509 336.179413 112.709618 337.191803 5156.383789 338.198975 26023.978516 338.220978 225.404099 339.177979 66.590027 339.187408 84.984825 340.436401 56.966812 341.219421 173.716293 366.217865 5684.008301 555.244507 57.290775 END IONS BEGIN IONS TITLE=CCMSLIB00016267190 PEPMASS=309.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nifenazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22) INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267190 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267190 SCANS=3270 39.02441 88.526237 50.015778 257.355988 51.023449 3033.733154 56.050426 563.31427 65.039322 236.486969 67.018394 153.094376 77.039795 247.793137 78.016449 94.193657 78.034393 64644.582031 78.045044 711.752136 78.291054 171.256332 78.586998 45.562851 78.673889 38.761795 78.858932 23.240845 78.868698 26.725178 80.050522 119.442429 90.034752 228.573425 92.049759 884.318115 104.049164 344.203857 106.029129 59838.699219 106.040817 394.340149 106.125031 16.761797 107.210007 36.636089 118.065613 221.745941 119.061317 584.473755 128.050323 127.565491 131.060333 675.757874 132.043976 311.497192 134.080078 111.159683 144.067459 768.638489 157.075928 317.638733 158.08522 206.460922 159.055313 1111.225342 159.091476 1305.30249 171.054764 79.243484 172.064514 277.431854 185.071487 363.615448 199.07605 80.361267 236.081177 133.259338 248.90889 97.751228 263.132782 119.363907 264.111298 101.240845 276.101532 258.154388 291.123932 5536.579102 END IONS BEGIN IONS TITLE=CCMSLIB00016267191 PEPMASS=298.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tritiozine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC INCHI=InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3 INCHIAUX=MVOUIYUWRXPNKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267191 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267191 SCANS=3271 42.034927 89.471725 58.995502 903.868652 59.991047 1194.471924 78.046478 944.869568 81.987465 142.300995 83.991074 122.918755 86.00621 6398.642578 88.00399 69.585403 94.04155 73.647522 97.009872 120.537453 106.042435 420.289703 108.003365 823.400085 108.01062 85.303665 120.003342 1034.95166 121.010818 1565.821655 122.039642 79.459625 122.990311 217.30513 123.043465 69.929832 130.032471 3274.15332 134.989944 421.084595 135.997665 467.581085 147.99855 341.811157 150.013748 3582.499512 150.022858 99.772362 150.98497 90.70562 151.993164 314.044891 152.047852 295.520935 163.993073 827.583496 166.007629 735.982666 167.016205 2220.112061 176.997757 190.514801 177.003326 261.953644 178.007584 1536.834106 180.996063 1088.705566 195.01149 217.094284 196.017441 951.528748 211.041962 17061.96875 213.035889 131.997543 237.083542 187.926315 253.077133 141.243317 265.080292 75.208405 282.078796 46.235695 298.111786 704.288391 END IONS BEGIN IONS TITLE=CCMSLIB00016267192 PEPMASS=356.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-770767 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC12CCC(c3nnc4c(Oc5ccccc5Cl)cccn34)(CC1)C2 INCHI=InChI=1S/C19H18ClN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2 INCHIAUX=HNXGIFYHJKEXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267192 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267192 SCANS=3272 54.034813 175.97261 55.018764 726.388733 82.029327 3901.588379 93.070374 178.999802 103.042198 232.710037 107.026558 60.462734 108.046432 98.511444 111.00087 139.581985 128.050674 106.010078 129.044006 62.147747 129.057602 565.989441 130.054398 277.262024 138.011215 132.061661 139.005356 62.753639 155.060608 1603.848999 156.068298 4597.716797 157.048721 112.005775 162.009918 62.523911 183.053253 361.237427 183.058395 115.097115 184.06308 17360.871094 184.0755 121.024078 184.082291 193.685303 184.990189 22.169199 188.086823 102.57489 219.026993 163.66095 219.033829 377.589569 221.030182 36.372921 299.07605 96.21067 320.141479 129.987823 327.077393 109.116043 338.104767 102.432343 356.003265 40.5536 356.064606 68.721725 356.116211 37899.195312 356.139191 238.978256 356.181549 17.61171 357.02652 53.538273 357.271118 14.58616 357.887024 22.827717 358.133514 198.13588 358.871155 14.030825 END IONS BEGIN IONS TITLE=CCMSLIB00016267193 PEPMASS=448.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elvitegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267193 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267193 SCANS=3273 39.0242 382.509399 41.039837 968.677429 43.055786 153.656998 45.034462 1685.806885 47.040073 55.581287 57.070267 190.407043 67.055382 151.524933 69.070473 2997.957031 83.030075 95.607346 87.081154 88.958542 91.054825 36.881832 128.050446 63.891609 143.005798 7097.826172 143.016586 177.326477 144.15593 34.264503 145.003342 1075.425415 145.051743 197.517517 156.042999 171.696518 184.040054 246.081589 186.056122 151.332336 214.049149 749.24054 232.060867 43.736843 273.03421 446.911621 316.054657 237.697693 344.019714 134.941391 344.036743 74.70842 344.048706 41860.910156 344.071075 289.675659 344.081055 19.886692 344.812012 21.337109 345.090668 62.594151 345.373718 16.550749 345.414581 14.031115 345.735748 30.038778 345.815979 39.216736 345.956177 31.074438 346.168091 25.960115 346.234375 14.527499 346.401917 47.565903 346.803864 35.203613 347.176971 40.944847 362.059967 2755.016113 374.054138 59.622498 430.121307 20122.480469 430.147461 102.642258 431.150269 75.686119 431.881317 26.063749 432.185791 30.145758 433.284882 24.815226 433.498474 22.586382 448.129395 1659.859497 448.156738 48.937038 449.286896 92.426689 END IONS BEGIN IONS TITLE=CCMSLIB00016267194 PEPMASS=413.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nizofenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)Cc1nccn1-c1c(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3 INCHIAUX=WZGBZLHGOVJDET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267194 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267194 SCANS=3274 58.058086 4288.455566 58.065533 66.881424 76.026924 89.748535 85.979424 93.727425 86.018906 58.082451 86.045479 81.46508 86.075729 43.536953 86.085815 41.282478 86.093567 69641.015625 86.104935 941.296021 86.192307 12.263144 86.363335 86.738991 86.369293 29.353012 86.735184 30.129446 86.809128 20.321911 86.818863 14.373806 86.903862 10.79517 86.947266 24.628119 87.092186 253.531891 87.256691 17.386101 87.33493 13.592511 87.794617 18.118048 89.036079 288.370483 90.038193 98.26371 90.045326 15.653391 98.998787 48.162701 103.039848 79.100067 115.040535 398.498016 124.988678 50.685139 125.002548 98.420746 125.014595 20477.775391 125.026932 150.898941 125.816872 16.03199 126.339119 12.086675 127.011902 2203.293213 127.023483 59.905087 138.99147 72.151337 143.036362 127.813736 161.033707 46.604031 189.029816 150.35379 294.053345 180.976288 294.059082 32.675175 328.050415 138.285538 340.048065 334.939178 341.051697 100.901215 342.044556 128.606583 END IONS BEGIN IONS TITLE=CCMSLIB00016267195 PEPMASS=398.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR-257516 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1nc(CCCN2CC=C(c3ccc(F)cc3)CC2)[nH]c2c1cccc2Cl INCHI=InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28) INCHIAUX=ACCULLWIBRVLMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267195 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267195 SCANS=3275 68.042892 90.101151 90.031479 49.397865 118.029106 51.921452 154.004791 52.798801 178.042206 29.084301 219.024826 75.438934 219.033035 141.061646 221.047928 2450.374023 222.054474 32.60239 223.045441 508.859222 250.074295 444.64624 252.069046 50.202938 END IONS BEGIN IONS TITLE=CCMSLIB00016267196 PEPMASS=285.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DF-1012 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(NC(=O)c1c[nH]c3c1cccn3)C2 INCHI=InChI=1S/C16H20N4O/c1-20-11-4-5-12(20)8-10(7-11)19-16(21)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)(H,19,21) INCHIAUX=STKDYVJHOZZQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267196 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267196 SCANS=3276 42.022728 432.45871 44.038731 1080.874023 55.048328 141.808121 63.01701 180.436752 67.048943 10699.220703 68.04422 682.600952 77.034485 639.715027 82.061546 2115.916992 90.031151 1451.969482 91.051323 732.259705 93.067131 2106.951416 95.070732 329.243927 95.083672 1544.547485 96.078331 1154.160278 117.043762 6222.879883 124.111092 37526.238281 141.137558 4209.417969 145.039215 33146.765625 145.052216 225.665848 145.064835 65.557037 285.170135 5004.98584 END IONS BEGIN IONS TITLE=CCMSLIB00016267198 PEPMASS=412.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Siltenzepine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12 INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27) INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267198 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267198 SCANS=3278 368.080414 57.503941 412.101166 1090.7146 414.090637 119.339424 END IONS BEGIN IONS TITLE=CCMSLIB00016267199 PEPMASS=390.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Siltenzepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12 INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27) INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267199 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267199 SCANS=3279 44.039448 96.916519 45.023159 1525.547852 56.042103 7011.910156 56.048069 133.955627 58.060078 168.624847 70.060364 911.688354 72.039879 101.888779 72.075783 707.879944 72.081482 85.012436 73.046761 118.960304 74.020462 62.68187 74.055824 9769.293945 74.609528 36.624878 84.042137 79.473305 85.049164 145.578568 88.072708 1902.721558 98.058067 4482.10498 98.067917 137.644531 99.000847 51.337963 100.074554 1188.952759 116.070023 728.831787 117.977882 18.678234 118.085464 38732.550781 118.094406 174.996857 118.099777 102.182198 118.167015 22.265953 119.082161 166.596954 129.077728 2096.051758 165.022293 85.545998 215.036942 134.20668 228.021255 83.456459 230.033707 76.77475 240.042145 145.119461 241.052948 187.114792 242.058517 81.880112 243.031708 1488.081665 243.049576 161.304672 245.029877 145.606079 245.048752 408.180206 247.045746 70.019409 255.0345 175.089523 257.028168 74.935371 257.042236 29.434538 257.048126 1241.71521 273.044067 360.828705 285.044403 244.798828 298.076385 51.699947 308.136353 32.643208 312.086884 93.965645 328.086517 328.080048 372.110382 264.481506 390.121246 1126.264648 392.119995 287.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016267200 PEPMASS=406.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-Y-3118 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CC4CCCNC4C3)c(F)cc2c1=O INCHI=InChI=1S/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28) INCHIAUX=VRXORHRXNRJZCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267200 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267200 SCANS=3280 112.11261 121.0 231.095627 100.0 266.058228 108.0 308.093994 78.0 310.043365 88.0 388.117798 71.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267201 PEPMASS=340.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RG2833 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1 INCHI=InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24) INCHIAUX=VOPDXHFYDJAYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267201 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267201 SCANS=3281 41.026581 43.382908 55.046894 28.439688 65.032906 644.693909 67.048279 59.0798 69.06514 270.063965 91.016487 52.496086 91.023727 12.025754 91.033386 44.598179 91.04351 78.625984 91.051712 28323.908203 91.05735 42.896839 91.063667 270.28894 91.205681 24.526619 91.328728 33.253487 91.334732 19.839167 91.749542 11.774525 92.047096 601.869202 92.063805 48.38179 92.146759 10.87507 93.066689 13.232872 96.079269 313.261353 97.084213 19.912029 109.063377 1546.463135 109.074379 1818.831665 109.084564 47.340061 110.079712 52.431927 110.093628 18.428936 114.088913 135.908157 118.757393 48.826611 118.840462 18.41201 118.964249 61.766979 119.019745 13.004872 119.027679 53.240135 119.038292 31.02561 119.04837 65809.78125 119.060188 4022.243164 119.127419 15.967444 119.36927 66.759888 119.629234 15.198977 119.65831 19.495092 119.785965 31.5126 119.793655 13.608691 119.838196 15.366197 119.903435 35.249466 119.940315 44.587368 120.019691 12.072754 120.026764 15.562953 120.037132 16.758266 120.281639 15.008887 120.294716 15.778399 121.04483 11.464364 131.059235 201.59201 132.055176 43.910343 132.060593 49.454021 132.068069 606.930359 132.073898 27.203228 145.075653 70.372513 187.123322 1549.992188 204.151764 34.892323 205.13295 328.559357 206.132111 15.782665 209.106689 107.149574 227.117844 116.968109 322.186249 25.262138 322.192688 648.753845 322.19928 48.648388 END IONS BEGIN IONS TITLE=CCMSLIB00016267203 PEPMASS=526.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL48508 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34) INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267203 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267203 SCANS=3283 41.026588 69.410355 44.038231 129.470261 58.058033 4035.979492 82.061852 98.198456 83.068794 286.839874 85.073006 861.196594 86.002594 346.797211 96.077789 109.063118 98.002762 317.171051 113.069695 5240.470703 114.036652 18.136414 130.064697 415.574249 132.080826 665.766602 138.037735 176.134186 142.068146 33.275318 152.052628 1333.072876 158.083878 878.915039 159.0923 1890.260132 164.051895 89.145432 169.077545 74.960701 170.059494 298.89093 181.079468 5732.424316 181.088226 135.472214 182.075729 76.211243 187.082718 154.940964 199.123962 135.730179 209.074661 5543.242188 209.097366 59.415791 211.071045 55.448929 227.084442 55.9482 227.119598 108.583824 244.145599 932.335876 244.155853 80.787521 255.116318 11275.801758 255.134979 84.904877 256.108856 40.449287 256.123962 35.466965 257.102631 61.171501 257.116028 109.975235 272.138794 206.742935 424.170807 135.306885 441.198517 73.67334 END IONS BEGIN IONS TITLE=CCMSLIB00016267205 PEPMASS=435.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olaparib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1 INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30) INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267205 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267205 SCANS=3285 39.009651 74.185608 41.026825 559.976074 69.028549 3312.348633 69.036682 77.751297 69.092155 15.493092 85.072227 254.566605 130.0271 117.748199 205.078491 42.846104 206.077576 36.884113 235.067261 41.263477 239.060028 23.129433 253.076721 357.121887 261.067139 60.787369 281.071869 12317.889648 281.093079 80.95372 282.062866 173.842178 282.115326 49.555885 282.542847 12.079513 282.830688 20.505144 324.113434 399.62793 367.156372 7653.294434 367.174011 68.246696 435.182831 176.074722 END IONS BEGIN IONS TITLE=CCMSLIB00016267206 PEPMASS=404.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LESINURAD [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12 INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23) INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267206 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267206 SCANS=3286 39.010437 83.903587 105.926796 2676.269287 105.940712 71.263092 107.92524 1144.398926 107.934776 56.848515 132.938736 2102.694336 134.937057 383.268188 152.0616 472.269226 165.070404 475.532654 166.063049 44.709232 167.084946 1247.354614 178.067352 38.403587 178.077332 164.953903 179.085815 268.636322 181.099777 201.70607 190.063751 170.414566 192.081009 232.223373 193.079376 77.015457 204.080521 62.563648 207.084183 64.597679 207.091309 275.954163 209.040588 70.844604 218.095795 45.094269 220.10054 283.501404 225.061508 234.967834 236.052277 98.315506 239.065735 88.507996 246.103546 344.782684 250.054077 155.345474 250.062668 49.696301 251.071716 119.499161 264.057068 170.924255 278.075073 457.730652 278.086304 42.248108 279.071808 87.289169 279.082092 1246.003784 298.002686 42.536217 325.020844 236.605042 358.001068 1103.869263 359.996368 324.9888 385.995667 2186.135498 387.993378 1278.804565 404.007324 1380.953735 404.039886 32.038162 406.005707 880.364746 END IONS BEGIN IONS TITLE=CCMSLIB00016267208 PEPMASS=303.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=formestane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3 INCHIAUX=OSVMTWJCGUFAOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267208 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267208 SCANS=3288 43.005886 105.020828 55.009277 28.942505 55.04657 89.455978 57.025944 124.421089 57.032574 27.968657 67.04895 356.313232 71.043159 21.679579 77.033546 57.771198 79.050621 192.592682 81.066162 81.848816 83.045242 22.751392 91.051727 187.883179 93.067955 43.235653 95.047493 193.502182 95.083092 121.542999 97.06279 161.438766 105.067947 122.792427 107.08551 44.634499 111.042778 37.308498 113.059013 747.918945 119.082336 75.311111 125.052872 31.185184 125.058464 483.820312 125.067703 17.703053 129.069962 33.542301 131.086838 92.130264 133.101334 63.495777 135.115753 27.986511 137.057907 24.714607 139.07605 34.244354 143.084824 100.3909 145.101624 98.67244 147.114792 32.14753 161.133209 131.287369 173.131729 43.637093 175.149139 19.765211 183.119156 59.508743 225.167236 15.742257 267.175476 35.46777 270.162628 29.774023 303.194061 60.059521 END IONS BEGIN IONS TITLE=CCMSLIB00016267209 PEPMASS=362.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=14165-85-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccc(C)cc1)C2C INCHI=InChI=1S/C19H23NO4S/c1-13-5-7-16(8-6-13)25(21,22)20-10-9-15-11-18(23-3)19(24-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3 INCHIAUX=HUIUFNOUWOJTJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267209 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267209 SCANS=3289 45.023129 128.350754 55.045956 105.733536 65.032433 1026.981445 77.035286 255.00061 79.050705 263.75769 91.051537 17803.552734 91.062836 224.184555 91.739616 22.767952 93.06707 221.675858 103.052246 114.424088 105.06913 1097.039673 107.044044 89.680992 107.047874 325.902557 109.063545 509.309692 115.053284 770.598511 116.048714 110.097992 116.061821 578.216919 117.068863 1394.866333 118.041161 107.965645 118.064323 123.788918 118.076035 67.206772 119.049133 335.50116 119.058823 797.357056 119.084 884.774292 120.04361 188.804062 121.064461 1323.38623 127.052704 184.928894 128.060837 599.190308 129.069 1090.830444 130.078033 293.343506 131.048492 439.626099 132.042374 179.616623 133.064758 1185.805176 134.03743 162.600876 134.059555 767.379578 135.043289 324.734406 135.079834 390.16803 137.059113 338.161713 143.049271 97.135208 144.056183 827.083008 145.064285 3183.950439 145.08815 108.848907 146.05751 281.158661 146.077484 143.863525 147.079742 2443.213867 148.039932 120.855499 148.052002 124.194695 148.086761 176.389709 149.059662 891.032288 151.075455 801.068726 155.01619 878.82959 157.064087 61.970894 158.071304 140.59375 159.06897 188.191666 159.080627 2195.054688 160.076202 2273.014404 160.088364 6762.352539 161.059692 1467.78894 161.067276 89.870331 162.053894 1048.323853 163.07579 317.976257 164.08345 720.747131 164.108551 164.532532 165.090988 1377.860596 166.103409 68.882965 174.067841 112.857513 174.089935 151.93689 175.075775 1749.136841 175.099411 2732.428711 176.06929 882.111145 176.083313 3667.382568 176.106354 190.473206 177.070648 114.022606 177.078339 2020.924805 178.099014 648.133972 189.092651 159.41153 190.099136 4097.831543 192.101761 13583.868164 192.117096 138.093613 193.510574 29.884632 193.540009 43.271931 206.117111 1273.328857 207.125824 3475.667725 208.088898 128.840179 208.121002 101.101982 223.112244 344.229523 239.107697 266.86087 254.130646 186.229263 361.218903 74.689346 362.146057 132.000198 END IONS BEGIN IONS TITLE=CCMSLIB00016267210 PEPMASS=327.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Peficitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) INCHIAUX=DREIJXJRTLTGJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267210 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267210 SCANS=3290 25.163147 114.0 27.831348 108.0 41.026455 261.0 43.005989 868.0 43.010872 120.0 43.076851 160.0 51.008018 119.0 53.031467 237.0 55.008957 704.417053 55.04575 1787.0 55.510826 117.0 57.025867 580.0 57.061848 486.0 58.066761 130.0 59.041538 615.0 60.045464 124.0 62.537148 129.0 64.012947 105.0 65.03186 1223.0 66.863182 126.0 67.048203 9171.0 67.053726 336.0 67.058228 283.0 69.027237 628.0 69.064735 285.0 71.043427 630.488708 75.850319 137.0 77.034081 5333.114746 78.030067 107.0 79.050293 21547.0 81.028381 232.0 81.065857 13896.0 81.075821 108.0 81.094208 106.0 81.20034 123.0 83.045998 1714.0 83.055176 121.0 85.05983 152.0 90.029861 112.0 90.845459 107.0 90.917336 119.0 91.034111 301.0 91.050987 33964.0 91.06282 621.571411 91.40625 121.0 91.91304 118.0 93.055809 258.0 93.066925 23417.0 93.080078 157.0 95.018394 111.0 95.031891 285.0 95.046494 15335.0 95.054825 387.0 95.082352 903.0 96.086472 174.0 97.06234 384.0 97.068779 117.0 103.051987 200.0 105.042793 1259.0 105.067963 11218.0 105.077057 180.0 106.085205 126.0 107.083809 15647.0 108.052612 171.0 109.038513 110.0 109.063255 3320.0 109.099449 5556.0 115.055885 239.159286 117.034531 128.0 117.043297 11770.085938 117.069084 264.0 118.038994 743.0 118.078453 115.0 119.060158 173.0 121.099525 144.0 123.079216 520.99585 123.116127 819.0 124.120598 161.0 130.552032 132.0 131.083542 767.386353 131.094559 150.0 132.048309 176.284668 132.05481 3460.715332 133.038513 233.0 133.064194 126.0 133.078369 177.0 133.100296 6458.361816 134.069763 1675.273315 135.054993 613.0 150.067474 261.0 151.112015 2997.0 151.125641 117.0 159.066299 3150.53833 160.050262 59776.0 162.066864 153.0 163.07019 154.0 175.07309 118.0 177.077179 27686.763672 177.092606 556.0 178.065826 119.0 183.078201 110.0 224.858826 106.0 239.649109 107.0 249.230179 115.0 282.167236 184.0 284.176544 150.0 309.170227 386.0 310.154144 14324.055664 311.169098 280.0 317.093292 116.0 325.162323 126.0 327.062592 117.0 327.116547 238.0 327.153351 619.0 327.181824 208948.0 327.202271 15370.0 327.329895 107.0 327.456024 124.0 327.718109 869.917969 328.427399 121.0 329.177216 138.701843 511.484741 112.0 551.056335 124.0 567.62616 149.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267211 PEPMASS=284.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amonafide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3 INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267211 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267211 SCANS=3291 72.076233 123.844925 115.052658 3224.27002 140.048904 7815.731445 140.058334 108.901581 140.064804 82.645317 142.064301 5056.951172 143.061859 56.688431 160.076782 134.590881 167.059937 4473.571289 167.077408 112.132744 168.070435 77.48584 170.059708 3768.082764 185.069519 388.484436 195.055252 10095.952148 196.07048 134.202576 213.059982 58.16489 213.064255 112.682022 239.081223 29340.392578 239.100189 51.747025 239.529984 14.477671 239.539719 16.839008 239.857147 36.112503 240.149124 10.206539 END IONS BEGIN IONS TITLE=CCMSLIB00016267212 PEPMASS=302.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dobutamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3 INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267212 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267212 SCANS=3292 36.993713 67.245178 58.057606 481.714661 65.03196 1364.007812 65.037727 155.027832 65.047752 26.553684 77.034134 2231.520264 79.050011 1182.300903 81.06575 349.389801 91.051132 16809.025391 91.059608 180.650299 91.062721 115.372284 95.048981 80.724594 105.042404 120.728958 107.033508 68.741783 107.038132 165.711182 107.047188 33921.761719 107.060287 224.42514 107.770561 34.4571 109.062561 749.80658 119.047905 6801.13623 137.059204 15527.850586 137.074692 124.619698 154.086761 195.47644 166.122849 280.238037 302.174622 560.662781 END IONS BEGIN IONS TITLE=CCMSLIB00016267213 PEPMASS=273.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zolimidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1 INCHI=InChI=1S/C14H12N2O2S/c1-19(17,18)12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3 INCHIAUX=VSLIUWLPFRVCDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267213 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267213 SCANS=3293 78.033897 3198.972168 193.075562 2214.205078 194.083374 10349.355469 273.069122 4713.51123 END IONS BEGIN IONS TITLE=CCMSLIB00016267214 PEPMASS=358.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=90450-01-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1 INCHI=InChI=1S/C18H16ClN3O3/c19-11-2-1-3-12-14(11)17(23)21-7-6-13(21)16-15(20-9-22(12)16)18(24)25-8-10-4-5-10/h1-3,9-10,13H,4-8H2 INCHIAUX=HFTSPQUXYIMHAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267214 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267214 SCANS=3294 53.03923 164.757416 54.035069 157.594635 55.054329 2843.511719 147.996399 209.193604 150.009399 56.427265 163.006088 144.609283 174.011826 86.121696 176.026184 67.746086 179.006073 73.249802 181.010284 56.926807 181.015244 151.580673 189.020554 87.081749 190.005356 68.987762 203.003174 116.04554 205.016632 153.190155 217.015503 224.466995 219.011475 164.195221 219.032852 72.643143 223.074463 66.785652 229.015594 113.248962 230.009521 108.84552 230.994888 1917.314697 231.031982 481.94873 232.024475 170.229553 232.994507 223.369537 233.01088 779.535889 235.009262 69.10096 243.030731 143.563065 249.000641 106.30825 249.007523 293.72229 256.026215 60.661224 258.007294 559.050598 258.040558 522.195679 259.025146 289.072845 276.016022 230.507721 286.037964 7510.961426 304.047852 1149.482544 358.094116 144.74794 END IONS BEGIN IONS TITLE=CCMSLIB00016267215 PEPMASS=283.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=135525-71-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1 INCHI=InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20) INCHIAUX=MHUVLRNBDLFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267215 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267215 SCANS=3295 42.034691 195.936295 53.038845 159.131592 55.055027 52.816715 58.952522 13.667742 65.039337 168.499603 67.053627 87.677551 77.038628 74.55999 78.033966 12.757633 79.054375 634.09082 80.049225 126.640755 81.070137 358.738312 91.053993 479.848755 92.048561 172.801147 93.03466 122.06559 93.057693 687.01709 93.070236 217.861374 94.06501 1377.182983 103.054749 87.635689 105.070267 135.766632 106.065155 459.90506 107.072998 14226.621094 107.083458 162.467773 107.817375 18.891884 108.094154 29.90572 118.065727 115.305267 119.085587 125.543694 120.080727 249.158905 121.053131 132.587662 122.096512 5136.415527 122.106895 53.163208 131.073776 236.841995 134.059952 581.087585 135.067947 583.844482 138.090851 40.208496 146.058731 212.468521 149.997269 35.359577 150.018967 42.550735 150.0914 25380.607422 150.10643 197.109344 150.449295 22.027655 150.811996 38.367603 151.81778 18.270338 164.106918 715.177551 265.133301 99.438583 283.144104 3406.274902 283.155029 35.473392 283.170105 53.023773 284.139801 141.977631 END IONS BEGIN IONS TITLE=CCMSLIB00016267216 PEPMASS=496.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Sulfamide, N-[(2S)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]- [CCS=231.274]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC1COCCO1)S(=O)(=O)Nc1cc2c(cc1)ccc1ncc(-c3cn(C)nc3)cc1c2=O INCHI=InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3 INCHIAUX=JGEBLDKNWBUGRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267216 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267216 SCANS=3296 70.065292 31.074358 132.101212 399.311035 217.081635 10.767982 246.099442 17.182848 273.114929 22.75869 274.102966 21.934511 284.107483 29.698465 301.06427 17.966417 301.108307 4431.531738 302.09729 11.967262 302.10376 31.856785 365.070282 2772.67749 365.086395 22.446711 365.090332 18.100193 END IONS BEGIN IONS TITLE=CCMSLIB00016267217 PEPMASS=355.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XIPAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2O)c(C)ccc1 INCHI=InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) INCHIAUX=MTZBBNMLMNBNJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267217 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267217 SCANS=3297 79.05497 61.351997 87.000641 64.815651 105.069588 169.690903 106.064529 179.666412 107.073051 1617.652344 120.079956 215.761261 122.096245 1079.718506 122.102226 209.46463 135.032333 273.864044 152.973328 67.231087 233.960739 328.45105 234.025681 84.81073 234.033997 47.423374 274.059845 266.113251 290.056946 59.385139 338.025635 72.748352 END IONS BEGIN IONS TITLE=CCMSLIB00016267218 PEPMASS=469.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TDN345 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1N(C(C)(C)C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 INCHI=InChI=1S/C28H34F2N2O2/c1-20-28(34-26(33)32(20)27(2,3)4)15-18-31(19-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h7-14,25H,1,5-6,15-19H2,2-4H3 INCHIAUX=OFRYIDMZALXALS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267218 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267218 SCANS=3298 41.038406 71.990166 42.034092 81.549652 44.05011 94.161079 57.069351 230.683395 67.052765 31.96727 68.050163 45.604767 80.0485 234.566254 82.06665 115.508064 94.063553 83.568771 96.080696 10208.289062 96.090431 63.102821 97.067398 42.92823 97.076424 66.906303 108.079453 144.856522 109.044525 1606.698975 109.088036 320.015747 122.097549 116.410904 123.060722 247.274979 136.112869 121.705536 140.065063 37.268093 140.070633 1062.549927 147.059647 291.999817 149.076324 253.052399 203.066071 154.050766 274.139618 171.738052 340.174835 49.584179 340.186798 6488.617188 340.203918 96.933945 352.188721 335.889709 369.212402 291.596252 413.204651 355.258514 END IONS BEGIN IONS TITLE=CCMSLIB00016267219 PEPMASS=511.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3088R65ZRB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCS(=O)(=O)NC(=O)c1nnc(N(CC)Cc2c(OCC3CC3)ccc(Br)c2)cc1 INCHI=InChI=1S/C21H27BrN4O4S/c1-3-11-31(28,29)25-21(27)18-8-10-20(24-23-18)26(4-2)13-16-12-17(22)7-9-19(16)30-14-15-5-6-15/h7-10,12,15H,3-6,11,13-14H2,1-2H3,(H,25,27) INCHIAUX=CTAHRHRYCPEDSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267219 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267219 SCANS=3299 44.048904 110.541603 55.054268 3110.32373 65.038918 97.362091 66.033966 1187.362915 67.029045 298.44223 67.05368 315.046234 77.03862 72.833588 78.033943 384.024506 78.046135 169.559311 79.028969 188.342834 93.06971 78.474571 94.028908 2775.423828 94.039871 6019.730957 94.064667 259.792755 95.052231 61.376732 103.054916 147.553162 117.069656 148.623276 118.041222 2523.765137 121.051582 166.483047 121.107262 113.722649 122.06015 1559.431519 122.07106 616.959717 123.115334 126.916794 131.049667 496.042358 132.05719 1313.256714 135.115829 148.849762 145.064896 1831.919189 149.082611 1362.849854 150.055923 180.234985 150.066055 12823.322266 156.964233 85.554703 159.079773 330.411407 160.088547 3174.692383 167.09198 294.851746 168.077362 1694.458374 171.065414 144.474579 184.959137 2495.041748 186.956924 886.935303 196.959976 455.543152 198.952026 117.859787 203.12915 156.636368 204.112488 497.878296 210.973923 143.970718 221.141052 65.861328 239.007263 100.998459 273.101776 2166.17334 275.095856 110.277351 277.977386 175.750381 278.017273 91.332817 306.012848 192.145523 327.150818 797.568909 333.033905 118.372116 334.018341 4036.937012 336.017395 1865.605347 351.052002 86.512329 352.029572 816.75885 354.027863 775.794861 387.081635 427.824768 391.147064 67.916794 405.089294 121.71109 408.066162 114.332817 457.05368 179.610168 511.101074 775.178284 END IONS BEGIN IONS TITLE=CCMSLIB00016267220 PEPMASS=300.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACONIAZIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1 INCHI=InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20) INCHIAUX=MDFXJBQEWLCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267220 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267220 SCANS=3300 53.038609 117.368294 66.033531 175.685364 78.034279 259.197235 79.041771 3045.238281 93.044098 202.366669 104.049995 160.156906 105.045006 658.461487 106.028419 155.967316 120.045166 397.528442 120.05764 83.640976 121.039291 625.760681 123.056732 159.558701 132.042511 100.536911 242.089844 78.557884 END IONS BEGIN IONS TITLE=CCMSLIB00016267221 PEPMASS=358.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bendamustine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(CCCC(=O)O)nc2c1ccc(N(CCCl)CCCl)c2 INCHI=InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23) INCHIAUX=YTKUWDBFDASYHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267221 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267221 SCANS=3301 158.071426 69.650276 171.092026 74.422318 173.094131 464.210205 173.105286 41.020187 187.110107 91.226181 200.117493 411.923401 212.1185 177.222824 222.078018 87.5532 228.113297 801.079834 236.095673 248.505203 240.114502 210.768204 242.128052 288.565735 246.123642 420.648346 259.131226 83.161598 270.064331 28.672333 276.125885 122.957329 278.125549 37.962692 284.072876 47.112484 285.081055 518.548828 287.077728 139.05246 304.120697 1636.337036 306.117523 159.139374 312.102722 85.571579 314.100342 61.084209 322.132385 829.442871 340.097809 5621.506348 340.115448 64.258003 340.127441 50.068211 342.094818 1826.488647 342.127991 26.792698 358.108856 3578.077393 360.105743 912.816223 END IONS BEGIN IONS TITLE=CCMSLIB00016267222 PEPMASS=641.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cemadotin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C INCHI=InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43) INCHIAUX=XSAKVDNHFRWJKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267222 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267222 SCANS=3302 30.833424 11.776958 55.05455 19.767878 70.065178 69.694145 84.081085 20.552164 85.087601 29.635763 86.096443 2410.094238 86.105492 53.103943 86.10865 18.280653 100.089821 20.120039 100.112015 8498.716797 100.120476 71.906937 100.126083 39.2775 101.108749 46.051094 114.090836 203.494171 142.085175 47.047321 143.119095 18.258478 154.158478 60.503891 196.134399 35.81892 199.180573 274.054474 205.134171 34.502602 227.17485 1089.429565 227.199539 11.342599 228.183151 31.646111 267.204865 13.299394 295.200104 21.716669 302.18573 46.547714 340.248047 81.482056 340.259003 1868.359985 340.273529 25.109838 340.277802 29.653685 341.267792 67.243614 END IONS BEGIN IONS TITLE=CCMSLIB00016267223 PEPMASS=411.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Draquinolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)cc(-c1ccc(OCC(O)CNC(C)(C)C)cc1)n(C)c2=O INCHI=InChI=1S/C24H30N2O4/c1-24(2,3)25-14-18(27)15-30-19-9-6-16(7-10-19)22-12-17-8-11-20(29-5)13-21(17)23(28)26(22)4/h6-13,18,25,27H,14-15H2,1-5H3 INCHIAUX=MZELTXWHFDTAOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267223 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267223 SCANS=3303 37.007767 58.965717 39.023972 156.550644 41.039097 436.490997 44.049759 82.152985 56.04966 2506.311035 57.070122 4765.091309 74.060272 1561.695923 88.075203 67.900925 91.053619 233.482315 105.070198 104.115868 107.048912 585.267273 118.064514 80.477859 119.047432 69.862862 130.029099 116.211456 135.044312 82.38266 146.057327 65.452652 147.066895 92.085556 154.076981 48.73592 165.070648 157.268585 177.071335 49.534317 188.07193 115.934998 189.069962 68.257011 190.078476 63.154778 194.073044 83.544884 197.095917 136.115723 207.081558 99.389572 208.089249 177.715057 209.083572 137.915588 210.057617 40.342808 210.067215 204.265717 223.099747 186.47435 225.092133 546.691895 237.079666 108.027283 238.084076 44.066166 239.067017 79.559036 239.093445 136.495285 248.085098 110.616051 250.085007 69.428307 251.068512 80.774963 251.091217 178.333237 251.097519 78.906029 251.107315 44.095898 253.109589 134.154495 261.089447 109.219849 262.085754 133.728226 263.091919 166.723007 264.102112 624.075378 265.073639 56.948917 266.108551 14.603057 266.118042 2173.86792 267.089172 400.263733 277.108917 291.059479 279.083984 35.849751 279.10141 65.91803 280.096222 2837.209961 280.128784 73.987808 282.112671 7661.825684 282.128418 135.438812 289.08371 77.149948 290.116394 34.486187 291.123016 163.457657 292.097443 29.463858 292.131805 907.426697 293.105804 1004.493896 302.121765 61.000217 305.104492 292.597473 308.127289 5440.52002 320.127716 2254.817139 337.153931 2052.92334 338.136536 109.894753 338.145508 339.979492 340.142944 109.662781 354.156067 35.004692 355.125519 76.968201 355.145508 82.497803 355.165009 28466.908203 355.184753 179.382462 355.193939 24.200037 356.208527 19.188654 356.656433 11.463987 357.065186 13.79088 END IONS BEGIN IONS TITLE=CCMSLIB00016267224 PEPMASS=310.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=178606-66-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 INCHI=InChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18) INCHIAUX=YJQZNWPYLCNRLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267224 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267224 SCANS=3304 34.051792 11.0 65.037827 91.0 93.059486 128.0 95.028824 57.0 110.039742 122.0 112.055595 201.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267225 PEPMASS=440.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NRA-0160 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cc(F)ccc3)CC2)s1 INCHI=InChI=1S/C24H23F2N3OS/c25-19-6-4-18(5-7-19)22-21(31-24(28-22)23(27)30)10-13-29-11-8-16(9-12-29)14-17-2-1-3-20(26)15-17/h1-7,14-15H,8-13H2,(H2,27,30) INCHIAUX=QESXTNJNPLVEOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267225 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267225 SCANS=3305 42.034565 359.333496 56.049828 264.746918 58.065144 79.265404 67.055061 211.825623 68.050179 33.545822 73.010666 51.357395 80.049484 34.167126 82.994713 51.62817 85.010155 61.465656 94.064156 66.118233 95.072929 952.152222 108.081367 109.759468 109.044579 2842.469727 109.052986 93.112648 115.054405 273.203949 121.046135 48.806389 123.02462 49.393818 123.060173 252.551254 127.054405 176.068314 133.044952 1143.237061 135.060806 3354.578613 136.072433 89.218475 138.999527 183.491425 140.050201 114.698044 145.04422 136.111588 146.052505 5440.11084 146.062546 220.744019 148.06691 48.083916 149.075607 143.803513 153.014999 130.564926 159.02002 56.739052 160.033264 62.088276 160.054672 736.209045 160.065109 152.769318 163.093506 41.96693 164.009262 97.693298 166.009903 32.527855 171.047531 465.860504 173.062393 228.612183 175.09082 81.01078 177.016876 1367.826782 177.024017 89.065468 178.014618 67.3703 179.032196 2975.751709 179.06282 88.964455 184.018692 68.330162 192.115784 44.346165 193.12027 56.009068 202.102768 430.16922 204.027802 3600.054688 204.117996 4745.427246 204.128326 143.414474 204.137939 54.13649 205.021164 72.226265 206.006882 97.436928 206.042618 1382.141724 206.053528 30.406897 218.13382 474.883942 223.03421 84.763214 232.022705 8422.697266 232.038712 167.126007 234.019012 114.803162 237.054703 57.590683 249.048889 1957.090576 250.033508 906.708008 250.043121 35.963264 251.058563 29.066046 251.065659 240.430237 260.091614 101.48848 261.049591 861.492249 262.108063 138.069992 278.06662 115.054214 278.075531 1070.403198 292.092712 121.733551 330.109283 129.282669 338.171753 450.652527 351.165985 36.762726 397.154541 908.881836 398.152191 56.489769 440.160095 9094.730469 440.19928 49.882923 440.235199 41.053497 441.158081 460.021759 442.171356 162.202911 END IONS BEGIN IONS TITLE=CCMSLIB00016267226 PEPMASS=384.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brinzolamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17) INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267226 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267226 SCANS=3306 41.039867 241.601578 44.050377 140.422562 45.034126 1973.751587 46.065666 4020.239746 47.283466 38.700722 58.065552 187.851166 65.039093 109.712791 70.99646 108.419548 71.049423 508.317383 73.065063 349.45578 79.053879 191.10379 80.050362 451.240753 82.06443 88.353378 90.033516 123.290222 93.057411 995.785217 97.01059 294.882751 102.968185 183.169952 104.049782 1216.080078 106.066208 430.027161 108.003441 183.694778 108.082527 104.293243 109.009239 388.775238 110.018456 907.073792 115.974953 475.078247 116.983749 87.511261 117.044418 95.318787 119.061455 98.003021 119.073318 277.96402 122.004951 225.405243 123.014107 838.431824 127.021584 89.810539 128.049057 126.902252 134.006454 424.983032 135.013733 4492.564453 135.091888 97.778961 136.030869 122.460045 137.029312 8990.446289 137.048065 123.106804 150.037552 323.452423 151.032104 202.328705 152.015793 859.298096 162.037643 1421.606567 163.045044 5700.534668 164.053986 502.926392 172.971375 75.741348 178.035278 99.451126 179.063354 86.778961 194.063339 352.566986 195.070892 3723.077393 195.085709 78.428604 197.067566 206.857208 200.979797 72.769913 210.05983 413.195496 211.089874 161.378922 214.994217 2184.052734 216.990631 237.052704 217.009857 7675.389648 217.02475 186.791031 218.241821 35.90527 219.005432 236.520309 220.949265 38.151848 221.93367 391.015076 231.026352 131.051086 231.035858 39.312748 233.935211 69.154861 242.019028 98.583466 243.024948 439.604584 247.020905 112.312744 248.945251 99.936844 249.931015 273.380554 258.025879 512.378723 275.053955 502.581085 278.956146 5572.236816 280.952179 376.577911 280.971893 3954.75415 282.967834 159.397034 294.987885 169.201538 306.987335 748.678955 END IONS BEGIN IONS TITLE=CCMSLIB00016267227 PEPMASS=387.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olamufloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(c(N)c(F)c1N1CC(N)C3(CC3)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H23FN4O3/c1-9-16-13(18(26)11(19(27)28)6-25(16)10-2-3-10)15(23)14(21)17(9)24-7-12(22)20(8-24)4-5-20/h6,10,12H,2-5,7-8,22-23H2,1H3,(H,27,28) INCHIAUX=LEILBPMISZFZQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267227 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267227 SCANS=3307 41.0397 174.819504 55.042969 82.35125 77.038963 379.211792 79.054489 546.137146 82.028824 129.331741 96.081169 359.51355 115.052368 111.754608 122.041237 84.191475 135.049545 66.901871 145.053268 100.14798 148.054565 313.892578 150.058792 319.12793 154.063843 145.413925 155.060226 388.338715 155.072861 79.717705 156.078094 175.614609 158.042221 67.376801 161.060669 167.574631 162.058746 185.668106 162.070755 86.44268 168.065033 215.567734 173.050674 115.595581 175.066483 1134.849243 181.076492 95.991272 182.056335 87.934975 183.053909 796.960754 183.068008 157.341171 183.092163 238.589188 185.073273 82.761322 187.06517 217.743881 189.089798 102.590584 190.050217 233.067581 190.054886 261.236664 191.06012 327.813019 196.062454 111.852081 198.07811 71.217331 201.044052 443.084412 202.052872 2115.834961 202.06459 66.776199 203.061905 2916.881104 203.083862 12.975103 203.096771 306.027222 210.06395 120.955719 211.086853 1182.24353 215.060776 2174.176025 217.076782 423.753143 218.071487 1044.878418 219.082703 160.545349 219.089508 84.610893 223.073105 164.351913 225.090851 105.540306 228.05835 332.199097 228.072113 112.931168 229.040802 98.752274 230.07132 2461.19873 230.084534 791.143188 231.092712 4793.686523 232.122116 45.332111 234.094467 64.333153 236.080078 228.307602 237.089066 302.029724 240.071548 106.425781 241.111511 70.740623 242.072372 396.373169 243.07782 443.609528 244.103348 59.573624 246.104919 623.343994 246.117126 111.092285 247.053131 84.508537 248.118881 684.241272 248.129196 168.762177 250.08931 95.208755 250.097519 382.331146 253.118408 75.371819 255.075531 136.78566 255.086166 106.269691 256.087097 330.993439 257.0961 961.926941 258.10376 1177.022949 259.111694 193.725296 260.11969 429.229919 264.111969 775.894714 269.109131 67.631256 270.103699 1007.793884 270.144073 106.173111 274.059113 128.316162 274.1073 55.894512 275.074493 216.360245 275.083069 771.836304 276.112 81.225967 278.12851 1164.796509 283.112793 286.466339 284.118866 796.51825 285.127502 938.872559 285.137848 166.649918 286.122101 105.445061 290.128632 262.88147 296.119904 320.316284 298.09729 387.333374 298.134247 1785.21582 304.115173 93.708313 306.155487 250.487061 306.163147 333.011078 310.098083 116.704643 310.129608 268.381744 310.138947 156.124176 311.148651 240.57988 324.152222 432.025574 326.147827 152.297653 326.166138 13355.515625 328.162231 117.88076 332.141205 105.381996 341.179626 70.994186 343.193359 2766.171875 343.21637 40.161152 352.148285 359.625793 369.171753 1165.396606 370.156158 3787.062012 387.182098 871.097534 388.171783 70.424446 END IONS BEGIN IONS TITLE=CCMSLIB00016267228 PEPMASS=358.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Way-100289 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(NC(=O)NC(=O)c1ccccc1OCC1CC1)C2 INCHI=InChI=1S/C20H27N3O3/c1-23-15-8-9-16(23)11-14(10-15)21-20(25)22-19(24)17-4-2-3-5-18(17)26-12-13-6-7-13/h2-5,13-16H,6-12H2,1H3,(H2,21,22,24,25) INCHIAUX=VFRIHPWRNNTKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267228 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267228 SCANS=3308 42.033936 266.334961 42.041779 61.044136 44.049782 208.092529 51.023331 50.183289 53.03867 68.159271 55.054504 1034.8927 56.05006 253.119736 57.058449 108.459877 58.065357 605.095398 65.039093 14.235245 67.054474 2479.181152 67.062851 69.099655 68.049866 599.586365 69.032738 70.783234 69.06945 104.82177 70.065384 271.332306 77.038612 2013.71106 77.045837 98.811508 79.053513 206.24588 80.049606 148.666687 81.069771 135.398956 82.027687 215.960419 82.065094 569.394714 84.044487 718.033386 84.050255 135.63678 84.080971 175.01358 85.038643 104.365524 91.042259 10.330629 91.054527 2898.200928 91.061089 88.760117 91.901665 13.94349 92.064651 41.082687 93.069923 7936.116699 94.063667 70.110237 95.050812 75.440933 95.085915 552.980774 96.081108 233.114929 98.096634 2631.938477 105.043716 131.240753 105.068573 49.566818 107.04895 105.188255 107.073013 41.194115 108.080338 558.777283 110.059395 195.15538 110.091743 32.188709 110.096428 338.171478 111.054977 585.208008 113.070641 128.358871 114.073486 60.746468 118.065636 30.023436 121.028503 1431.011841 122.096886 145.832657 124.112183 2338.424805 125.069809 413.902954 133.028198 297.895538 136.076508 166.803696 138.055038 1141.250122 147.079529 81.278992 166.969315 10.974692 167.005402 18.514454 167.039902 75.266113 167.065781 39.400471 167.117676 64105.742188 167.13382 548.894226 167.495087 51.246361 167.775162 16.101702 167.860992 10.320651 167.954971 32.838703 168.071442 28.73575 168.307571 13.545752 168.322601 22.946196 168.37439 12.305217 169.127014 53.017712 175.074417 578.499573 192.101562 676.649902 358.211884 357.512421 END IONS BEGIN IONS TITLE=CCMSLIB00016267229 PEPMASS=342.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Saripidem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12 INCHI=InChI=1S/C19H20ClN3O/c1-3-6-18(24)22(2)13-16-19(14-8-10-15(20)11-9-14)21-17-7-4-5-12-23(16)17/h4-5,7-12H,3,6,13H2,1-2H3 INCHIAUX=LIFDPEORUVTOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267229 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267229 SCANS=3309 41.038853 142.477676 42.03532 88.944977 43.054474 505.899048 44.049934 1888.598267 71.049477 249.601212 78.033875 9964.074219 78.043671 114.610489 78.666763 20.073795 79.041664 879.179993 84.081146 538.197632 94.06559 251.370926 95.060242 272.370911 96.044289 459.201172 96.051155 50.551048 104.048996 189.116104 109.075706 440.28949 119.061005 189.591629 125.015549 178.891434 126.089264 166.754303 130.051941 226.398285 137.016388 201.936966 164.026642 173.021149 166.023941 79.110207 178.042542 368.998932 205.076035 911.765503 206.084015 2077.333008 215.025879 48.370068 215.036926 3242.68335 215.051407 70.922882 216.05835 54.090569 217.035629 497.179657 229.052704 3428.102539 231.04953 392.117889 231.069138 571.399536 240.045685 64.656548 241.052658 16338.226562 241.067322 106.986496 241.970108 27.465071 243.068863 301.361298 243.100769 14.854316 259.063202 75.277344 272.094818 1412.714355 273.103821 106.680656 284.059967 77.175537 299.096954 160.616989 342.136505 14111.770508 342.159393 58.970268 342.168182 32.342503 344.120361 157.592529 344.159302 14.744485 END IONS BEGIN IONS TITLE=CCMSLIB00016267230 PEPMASS=432.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0249 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1 INCHI=InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3 INCHIAUX=DDDZBLNULGDPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267230 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267230 SCANS=3310 42.034145 412.680267 44.050205 234.966507 55.054367 419.119629 56.049404 227.416962 67.054482 38.742756 70.06517 2479.051025 70.072372 72.767143 72.081375 195.161224 79.054153 88.76889 82.065819 105.317108 84.080978 13721.381836 84.090416 239.161804 85.078362 32.007229 91.05381 72.085365 105.069687 123.869408 110.095764 51.114845 112.112099 5374.117188 112.121254 37.322746 147.08168 135.223053 218.151474 65.73597 301.081177 32.203724 313.078156 59.999767 341.109863 1239.435303 342.10498 24.257627 342.121033 30.641603 347.096954 42.390396 370.135101 11.886292 412.163177 25.159054 412.181763 778.877075 430.165833 192.480133 430.174072 18.038155 432.188812 17524.392578 432.213043 108.121346 432.218536 47.55175 432.233032 34.883263 433.27002 17.893734 434.201019 37.267494 END IONS BEGIN IONS TITLE=CCMSLIB00016267232 PEPMASS=415.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefrotil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1 INCHI=InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28) INCHIAUX=QFTZCQVZVRVDTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267232 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267232 SCANS=3313 58.05859 180.544922 89.037117 135.053116 111.025566 188.984924 116.047897 404.998962 117.056465 1502.291626 126.034363 94.24984 130.065048 324.786896 144.043732 770.172485 144.04866 226.99028 145.076172 350.733124 161.070328 202.999344 161.10759 116.855743 173.106873 2290.283203 174.049057 37.818359 174.114853 53266.246094 174.131058 305.597382 174.141006 83.325249 174.177155 37.605904 174.497238 61.514759 175.01973 21.59082 175.073761 23.818359 175.211151 23.575737 175.695068 10.643934 200.118637 178.560654 201.063568 64.091148 201.102234 52599.886719 201.120407 459.708984 201.976898 25.954752 202.079681 50.235405 202.096268 360.371948 202.331955 20.984917 202.518509 37.681965 202.544403 34.469509 202.582245 27.379015 218.088608 52.166557 218.129105 3480.341064 230.129257 321.711121 235.088821 75.871475 242.109558 40.818359 242.128876 11200.520508 246.105377 162.264526 258.106445 511.114105 258.123749 1338.29187 270.124329 253.544922 274.101013 5466.672852 274.115356 108.893768 275.108734 10729.942383 276.095062 120.68647 276.134247 133.780334 301.089569 56.946884 302.095184 5822.833984 311.186188 126.666237 328.148804 1008.141235 337.1604 92.886559 338.172485 558.428162 343.159332 126.484596 371.153717 1154.35144 415.142517 1580.776367 417.143005 102.189507 END IONS BEGIN IONS TITLE=CCMSLIB00016267233 PEPMASS=361.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMY-40062 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC4CC3CN4)nc21 INCHI=InChI=1S/C18H21FN4O3/c1-18(2,3)23-8-12(17(25)26)14(24)11-5-13(19)16(21-15(11)23)22-7-9-4-10(22)6-20-9/h5,8-10,20H,4,6-7H2,1-3H3,(H,25,26) INCHIAUX=KNHLHFDFFDCJJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267233 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267233 SCANS=3314 57.069691 364.229614 80.048698 132.741684 82.064972 1287.497925 180.057068 87.654045 188.043533 40.943211 287.094238 1809.06189 END IONS BEGIN IONS TITLE=CCMSLIB00016267234 PEPMASS=333.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCP-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1 INCHI=InChI=1S/C15H12N2O5S/c18-11-7-5-10(6-8-11)16-14(19)9-17-15(20)12-3-1-2-4-13(12)23(17,21)22/h1-8,18H,9H2,(H,16,19) INCHIAUX=PUPNJSIFIXXJCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267234 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267234 SCANS=3315 77.038811 1887.199951 95.050415 158.473755 104.026642 249.087631 104.049583 736.699036 105.034187 857.756226 110.05986 467.358612 111.042633 103.694748 132.04451 556.76593 168.995224 474.540771 196.006195 3166.696533 END IONS BEGIN IONS TITLE=CCMSLIB00016267235 PEPMASS=298.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Y48NWN4BHC [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCC1CC2c3ccccc3Cc3c(cc(F)cc3)C2O1 INCHI=InChI=1S/C19H20FNO/c1-21-11-15-10-18-16-5-3-2-4-12(16)8-13-6-7-14(20)9-17(13)19(18)22-15/h2-7,9,15,18-19,21H,8,10-11H2,1H3 INCHIAUX=IBWCRYXZCIFQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267235 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267235 SCANS=3316 42.033966 119.275841 43.018314 20.9606 44.049988 1042.792847 56.049522 801.673706 68.049316 258.909668 70.064972 373.219971 72.080589 82.969849 74.060127 2184.482422 77.039543 98.084938 82.065254 1806.658081 82.073692 21.334541 83.073563 678.968994 83.082588 24.459049 86.059059 71.923164 91.054474 281.027466 100.07592 987.051453 103.052612 51.550701 109.04493 251.668198 115.054398 298.904053 121.04493 36.940483 125.03904 38.050785 127.054535 111.648987 133.043213 139.703232 145.045395 58.610748 153.069122 183.7668 155.060333 46.240818 171.060791 93.460541 173.052185 41.768044 176.060043 28.472622 177.068436 40.273308 183.060089 379.299835 190.076248 17.588049 191.08667 136.758133 195.056229 19.662354 195.061218 60.578461 196.067841 616.866516 196.077271 30.620586 196.085251 48.072231 197.075653 997.95166 198.075394 36.3498 202.072617 24.829626 202.078751 491.548492 203.08609 789.570557 207.060715 24.443712 208.065735 82.714783 208.073227 45.668392 209.076477 208.190582 211.084961 11.443482 211.091888 596.496765 216.093185 20.601753 220.068527 90.785355 220.083618 35.05191 221.075272 497.980621 222.076431 39.599228 223.091949 5876.443359 223.112549 13.721111 224.109879 46.08886 228.093628 47.229759 229.10112 377.522003 229.114365 47.380215 233.0755 611.345947 234.083908 1566.051025 234.107422 44.090855 237.10733 91.530861 247.090195 229.132324 249.107407 1509.727783 249.127625 18.936501 280.149628 308.097748 298.159882 505.207336 END IONS BEGIN IONS TITLE=CCMSLIB00016267236 PEPMASS=318.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=phytosphingosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCC(O)C(O)C(N)CO INCHI=InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3 INCHIAUX=AERBNCYCJBRYDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267236 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267236 SCANS=3317 38.015312 110.505661 39.023411 308.05072 41.038761 720.401733 42.034286 940.84137 43.018894 395.0271 43.055088 861.560547 44.050682 269.05368 45.033833 159.522903 46.02895 100.513542 55.054504 2088.845947 55.059509 194.554916 56.04995 2314.114258 57.03336 430.494324 57.070297 787.779846 60.044891 13970.78125 60.052856 155.989166 61.030033 125.989166 61.041306 179.5224 67.054245 930.910217 68.049973 229.509598 69.069916 936.291443 70.064827 63.508617 72.045723 185.447556 74.060623 227.999512 77.03949 92.999504 79.053818 486.914276 81.070107 602.983765 82.065315 198.980789 83.085228 594.430298 83.097664 61.02364 86.059311 136.437698 91.054588 235.938446 93.070694 85.490891 95.085159 794.416992 96.081085 99.996063 97.102158 139.48941 109.100868 299.08371 111.116295 120.483505 252.269058 246.044815 254.285843 157.973404 264.267731 405.996338 270.280396 537.950745 282.279449 1160.469482 300.289124 186.500244 END IONS BEGIN IONS TITLE=CCMSLIB00016267237 PEPMASS=374.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="L-Valine, L-alanyl-L-glutaminylglycyl- [CCS=188.882]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26) INCHIAUX=DXRXYJYFADHAPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267237 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267237 SCANS=3318 42.034004 75.457222 44.049984 1723.758667 44.055389 133.180679 55.054359 131.1008 56.049583 98.901085 72.080704 1390.677368 82.065086 323.793304 83.060654 405.852081 83.070282 21.619425 84.034119 14.736993 84.044273 1835.491577 84.053345 49.173344 85.039467 16.200956 89.070976 1907.657227 92.049286 42.30825 94.065361 63.813717 96.044312 84.619659 101.07077 462.909943 109.07663 10.225918 110.059967 367.197205 118.086357 376.400146 120.044273 370.31189 124.040848 11.206742 127.085587 113.69796 129.066086 192.036697 129.102859 195.0159 135.054108 25.281094 137.069321 19.005432 138.054398 191.39328 140.081161 142.570511 141.06662 154.650238 155.081421 300.58551 155.085754 17.787319 166.050247 479.692352 168.077362 172.104706 170.063553 18.162685 172.109161 82.775932 175.108353 210.279068 183.071838 13.320057 183.076111 479.644684 186.086273 84.05043 194.092819 35.052746 195.07724 26.018167 200.10289 190.131042 205.062103 46.076317 222.088135 75.855301 223.070419 84.85273 240.130966 64.771133 257.123413 49.433266 267.143921 29.329824 268.129547 31.510208 285.154877 208.945663 286.139923 104.136086 340.155396 23.346588 340.1651 32.989323 END IONS BEGIN IONS TITLE=CCMSLIB00016267238 PEPMASS=334.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Golotimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=CATMPQFFVNKDEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267238 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267238 SCANS=3319 41.039505 223.198578 56.049732 1268.22522 84.044525 8972.523438 84.058258 25.562706 84.956505 41.484684 85.051689 136.574249 91.054665 485.498993 105.067406 113.886566 115.054474 893.687256 117.057785 396.634308 117.069321 693.46698 118.065102 6817.335938 118.078903 40.639019 119.077026 43.63773 127.054871 112.654564 130.049576 389.608093 130.065018 904.296143 132.080826 2038.53064 142.064896 990.540222 144.080704 1898.734253 146.060135 6364.404785 146.072647 59.510109 159.091232 1263.719238 160.07547 133.953705 169.076721 88.342888 170.059586 1037.432617 188.070251 7210.195801 188.089035 35.587502 205.097916 43.512131 225.102036 1047.526855 271.107147 130.894577 END IONS BEGIN IONS TITLE=CCMSLIB00016267239 PEPMASS=292.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=eucatropine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C INCHI=InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3 INCHIAUX=QSAVEGSLJISCDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267239 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267239 SCANS=3320 38.01569 46.083248 39.023819 88.093887 41.038937 692.173645 42.034859 557.299744 43.041866 640.967224 43.055351 147.950577 53.039242 204.661514 55.054554 1035.84021 56.049835 1548.05603 58.023933 58.567524 58.042702 131.817657 58.053791 128.477371 58.065357 47595.464844 58.073891 664.538879 58.18647 18.830957 58.286755 80.102875 58.419228 45.111275 58.449596 32.846245 58.562244 18.176647 58.691799 14.955715 59.027256 28.867056 59.063412 180.15033 65.038658 242.148407 67.054359 5074.664062 67.059509 131.014236 69.070183 564.193909 70.065399 101.97612 72.081039 1169.567993 77.038719 709.027954 79.054306 3580.57251 79.061218 127.948105 81.069717 2356.089355 82.065109 602.913635 84.080856 2705.487061 91.054749 308.292511 94.077286 17.246822 95.084808 44.097469 96.079681 65.721573 97.088898 94.422134 98.096245 275.266113 102.091133 267.668793 107.048981 1871.258423 107.062309 24.160637 107.085411 363.803253 109.101036 3151.963867 110.098183 169.092773 124.109467 102.167267 126.12822 62.083939 135.041336 25.70068 140.143631 1488.765747 143.084976 64.87291 145.10054 105.484375 148.111832 14.058477 158.155304 335.345764 246.189682 100.457779 292.190369 3283.251465 292.213196 27.479956 END IONS BEGIN IONS TITLE=CCMSLIB00016267240 PEPMASS=415.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1394033-54-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12 INCHI=InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3 INCHIAUX=CLGCHUKGBICQTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267240 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267240 SCANS=3321 54.035007 123.475304 55.029716 224.30336 65.039383 249.848282 66.033905 439.480713 67.028778 51.824581 68.049049 291.986328 70.040604 66.848297 78.034569 146.037033 79.028709 135.877594 80.0233 169.829193 80.049843 383.497772 81.045509 228.079697 83.060669 239.392441 90.034233 102.414078 91.028862 76.569839 92.049583 747.079346 93.043953 112.459457 95.060516 136.252899 105.043564 154.528519 108.055962 244.287598 119.06041 533.596497 120.055023 278.768921 121.064644 44.914219 128.029541 60.48473 132.055542 235.625244 134.059921 106.457603 135.066406 477.358459 136.087891 182.68309 144.054062 116.473404 146.020721 734.343628 147.065781 823.3927 147.077011 96.723885 148.037918 67.823959 159.06572 78.667999 160.037766 303.003845 160.063202 50.10033 163.096283 248.015945 164.031815 155.500519 172.035858 74.302689 172.092758 46.055332 173.030716 242.928162 185.081833 47.822746 187.04808 1508.234375 187.083878 43.460617 198.078461 66.150162 199.045334 64.618729 201.062668 97.403801 202.109299 62.578968 213.086975 62.474091 222.047424 45.463833 222.086823 127.540474 222.094147 83.364044 227.105026 67.456383 228.074539 531.797058 228.111099 72.808128 237.062164 117.584717 240.07254 382.516724 240.099243 156.003433 250.056519 104.277435 252.070786 186.056274 253.067154 122.897652 262.059052 139.782944 262.107605 63.931164 264.073303 507.407532 265.069458 150.838791 266.090515 274.192535 277.067078 297.979492 278.091614 153.886475 287.103821 53.572983 290.068604 219.513077 290.078064 124.931831 290.090424 260.768768 291.084625 1576.57373 292.076721 74.72435 292.09201 109.099541 292.100922 92.265068 299.107941 142.627213 303.083954 262.271149 304.08075 915.244446 304.09491 253.19632 305.099762 349.406219 305.110107 48.435387 307.110565 100.009933 310.087616 145.143997 313.103455 115.022057 315.082153 202.836884 317.096313 69.618073 318.080597 52.046688 318.093994 161.63678 318.103851 130.509796 319.097321 347.850433 319.117157 1304.208252 319.136475 47.085617 320.115295 54.198654 326.095215 314.388275 326.102783 119.742363 330.095795 568.304077 331.091949 506.491821 331.117737 135.573776 333.095001 45.777618 333.107391 684.786926 334.122162 284.421539 337.09906 126.100555 340.108307 135.134048 343.092773 83.15799 344.093079 122.954399 345.090607 74.173988 345.107483 1063.717529 346.103088 1280.96521 347.097717 59.003643 347.123444 545.92395 354.127136 761.268311 355.118774 59.033737 357.105743 356.699707 358.102997 1270.027588 360.116699 457.009216 367.118683 105.378769 373.114166 86.952019 373.134827 95.912849 374.11731 69.474266 374.133301 4024.872803 374.150909 115.760788 386.119385 74.331795 386.131226 55.89521 387.128326 7253.57666 388.150024 194.863373 395.150787 121.221283 415.139862 54.302757 415.159424 21688.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016267241 PEPMASS=416.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Heterocyclyl carbamate derivative 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1 INCHI=InChI=1S/C26H29N3O2/c27-23-13-7-8-20(18-23)19-29-16-14-24(15-17-29)31-26(30)28-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24-25H,14-17,19,27H2,(H,28,30) INCHIAUX=BUXIWTJVINPFPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267241 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267241 SCANS=3322 42.03429 122.979492 44.05003 54.794399 51.023342 39.2136 55.054745 570.697998 55.059654 34.441902 56.049683 286.845093 56.146713 17.121012 67.041702 61.502007 67.054642 77.579903 69.069298 28.639631 70.065216 60.771805 70.072403 38.602688 77.038841 1225.425903 77.04644 52.828506 78.033844 247.879852 78.047569 40.064301 79.038155 13.709101 79.054176 2152.804443 79.064369 30.674376 80.0495 223.498871 82.065292 1078.724487 82.085838 47.23444 84.081146 1583.269043 84.090553 55.83424 89.03875 173.552902 91.042953 41.656063 95.048149 93.960083 105.044289 57.87598 105.631508 41.947536 105.962418 40.443989 105.965675 31.135889 106.006798 35.676762 106.034515 44.288525 106.047569 42.806297 106.055504 40.999657 106.065178 52383.085938 106.072876 28.798561 106.077805 656.089172 106.122856 10.231446 106.162926 12.901275 106.364037 44.874187 106.370491 27.941729 106.377251 12.85219 106.656502 17.481808 106.688499 11.551464 106.732529 13.789009 106.748482 10.985654 106.76915 19.035837 106.798973 14.475866 106.812027 14.308455 106.889465 18.248827 106.898254 13.137105 106.952629 12.101363 107.05191 29.816896 107.061821 196.06752 107.075859 26.96623 107.085281 39.58503 107.876892 10.13553 108.08007 49.703484 120.080666 173.231567 121.075928 36.945477 121.084885 48.43528 131.072479 39.650242 132.065598 38.905231 133.072311 13.620724 135.09166 216.470795 144.080048 50.681011 146.094543 102.264183 147.090958 110.484962 152.062363 61.822845 160.111328 77.499939 161.10788 14.57403 165.068314 76.487701 167.085739 1425.309448 167.097427 23.821184 172.112473 34.295322 189.138321 4278.346191 189.15509 21.213499 190.133408 19.347044 207.144974 32.842346 207.149368 270.105469 207.163147 34.327248 272.140167 42.199715 416.234741 428.89502 END IONS BEGIN IONS TITLE=CCMSLIB00016267242 PEPMASS=819.741 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etiroxate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 INCHI=InChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3 INCHIAUX=LWZCMKGGFONJPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267242 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267242 SCANS=3323 42.034637 541.64325 45.033459 141.966736 56.049858 715.457275 56.053135 28.570305 73.065048 369.233429 75.043457 46.650501 85.027649 36.186642 88.039085 205.28833 103.054237 503.420319 106.039574 38.631901 115.055138 121.719078 116.063522 67.986511 116.070847 646.1073 129.069885 48.252182 130.067413 39.282894 131.049118 113.528366 131.073822 150.240814 141.06987 33.337917 167.086487 101.356483 169.064926 64.44471 197.059189 67.705162 216.948761 89.330215 221.059937 62.837353 222.062134 121.613419 223.072952 238.667389 231.938171 35.947483 232.947845 53.556213 240.950348 86.589645 251.106033 70.225311 252.108704 38.557137 256.971954 28.893528 257.953217 30.067015 258.959076 62.116055 272.005096 68.769463 323.959991 185.844681 347.963989 65.030762 347.996002 30.875568 348.968201 114.741577 349.98114 341.802551 360.821136 750.891663 362.98761 252.114105 375.957184 94.515533 378.011566 1248.932983 384.857758 2018.630981 448.848999 34.44014 450.87262 97.99437 474.874207 51.75602 475.875916 106.436668 501.852051 54.399242 502.862885 40.427143 504.915283 54.068542 563.751526 35.290985 577.774475 35.231422 591.75592 60.108738 601.766785 45.537388 601.773315 130.763306 603.7677 169.320801 603.78833 3372.087158 604.785156 83.064819 604.817261 75.129219 605.788818 34.082767 616.798889 68.71244 617.790039 97.855057 617.799194 30.258333 618.799988 171.887909 619.780151 173.324432 629.766357 650.428101 630.765503 35.788506 631.820679 2178.913086 632.802124 51.452446 647.773315 148.877151 647.784912 46.447037 675.803528 60.932388 675.814514 133.662506 676.795349 32.808914 702.665588 178.223389 716.668396 54.557217 718.629211 65.501251 718.654236 1058.490479 718.661865 326.314911 729.672607 52.937469 729.678894 190.788452 729.690735 38.287926 729.699646 92.856293 730.694397 182.415176 731.675415 31.051233 745.616394 76.17585 745.64386 69.880035 745.672913 304.523895 745.680725 339.22406 745.703064 32474.802734 745.732056 248.29068 745.737854 32.779018 745.755127 72.235573 746.65332 28.604759 746.696533 1093.091919 746.744019 76.083435 747.657715 68.047859 747.690613 1024.348999 747.711548 209.763565 747.759521 29.057007 748.69812 88.758003 756.668091 99.609085 756.673035 213.524338 773.700989 138.469681 773.739624 32.832062 774.687622 32.641983 791.703613 34.107231 791.721436 49.402412 791.750916 32.209366 801.732605 98.291687 802.729614 87.757484 819.710449 216.978165 819.74054 2286.147705 819.784424 72.034157 820.762756 80.444183 821.722839 32.124619 END IONS BEGIN IONS TITLE=CCMSLIB00016267243 PEPMASS=506.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hepronicate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1 INCHI=InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3 INCHIAUX=GUIBJJJLGSYNKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267243 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267243 SCANS=3324 41.039204 201.487762 50.016224 177.687912 51.023022 1050.622681 55.054367 845.786072 67.054489 1591.98938 69.070541 390.695587 78.03373 26902.283203 78.044945 222.9702 78.681107 22.482483 78.747993 41.726841 79.043472 32.528282 79.053749 487.962341 80.050217 926.906067 81.070122 6071.997559 81.080139 223.896545 83.087631 87.968033 93.069427 367.407562 95.085739 6267.969727 95.093803 140.067383 96.044121 198.596558 105.87075 73.559052 106.02887 84893.484375 106.0411 706.894958 106.109497 111.452034 106.119087 29.497732 106.270554 31.596989 106.328102 70.648346 106.468849 37.447952 106.770264 35.414852 107.024864 320.482208 107.039398 154.541077 107.230736 38.024185 109.101028 48.210773 124.039352 21223.484375 124.05175 191.914627 137.132294 508.068207 155.141342 98.865952 185.07077 804.560974 229.060455 2101.825439 260.164246 2428.733398 278.173981 411.886108 383.183441 59.488174 383.196747 2625.475098 462.239044 309.613831 506.229645 2656.329346 END IONS BEGIN IONS TITLE=CCMSLIB00016267244 PEPMASS=353.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RN-1734 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C14H22Cl2N2O2S/c1-10(2)17-7-8-18(11(3)4)21(19,20)14-6-5-12(15)9-13(14)16/h5-6,9-11,17H,7-8H2,1-4H3 INCHIAUX=IHYZMEAZAIFMTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267244 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267244 SCANS=3325 41.029179 516.859802 42.024471 342.474152 43.044727 555.510681 44.040798 16597.947266 45.037628 159.611511 58.059593 1298.677246 72.077148 6233.960938 84.98243 78.635254 86.094139 14984.711914 86.108109 160.406815 108.982674 666.843628 126.993378 1499.733032 127.002068 88.175369 132.960037 832.741028 134.958603 240.6427 144.960144 4384.474609 144.975098 64.911415 146.957458 1246.277222 160.955673 6890.445312 162.952408 1414.962036 162.971024 441.696625 164.951263 182.551743 172.947678 114.824318 172.966827 4907.185059 174.963165 1969.851318 176.086761 24.353823 192.927139 519.194946 208.922897 9110.361328 210.91983 1817.626099 251.964813 10132.996094 253.311478 34.56715 253.961151 2476.303223 268.990387 2672.954346 270.988525 759.58606 294.011414 2819.079346 296.009216 720.752014 311.039246 1787.111816 312.05246 159.13356 313.035248 571.674805 353.085571 1845.147583 END IONS BEGIN IONS TITLE=CCMSLIB00016267245 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL313428 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(O)CCc1cc2c(cc1)OCc1ccccc1C2=O INCHI=InChI=1S/C18H19NO3/c1-2-19(21)10-9-13-7-8-17-16(11-13)18(20)15-6-4-3-5-14(15)12-22-17/h3-8,11,21H,2,9-10,12H2,1H3 INCHIAUX=KXMMGQLBJHBUEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267245 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267245 SCANS=3326 43.009007 27.584536 44.040867 153.999374 50.0079 93.345787 53.031624 100.213516 55.011292 713.566101 55.015976 76.474426 65.034416 80.666183 68.993195 66.916389 77.035522 303.291351 79.050789 32.55254 89.036209 129.008865 91.051697 380.514832 93.032661 64.106361 103.05172 97.251671 107.049469 159.49205 115.053513 475.918793 118.041183 28.935614 127.053787 204.39502 128.060699 278.875214 131.04866 95.121002 133.027496 48.581585 135.045334 89.183479 140.059906 49.812008 141.064896 33.150318 141.070267 633.224915 144.061325 10.990752 145.059021 37.365086 145.065994 57.658077 151.054031 392.330139 152.061813 3614.747803 152.070801 115.109993 155.085007 19.799044 165.069763 2956.086426 165.081284 61.62965 166.06633 65.422913 167.085632 3367.783691 168.104599 26.533054 169.064331 127.923584 176.061829 405.759552 177.070587 1159.415894 178.078384 830.036011 179.061386 53.147713 180.055862 79.824699 181.064529 611.590637 181.101059 200.136002 182.071594 29.551743 189.069122 45.638832 190.077713 41.620281 191.085663 279.445923 193.064499 200.373184 194.072189 1008.283264 195.080322 3387.031494 195.093353 38.2369 195.102554 26.828207 197.09697 14.195552 205.064545 755.522766 208.0513 29.387531 209.060974 39.994282 209.097427 387.50354 219.081055 286.101532 222.066986 684.089355 223.07547 12895.869141 223.092392 38.397552 223.970108 11.720488 237.091553 2530.699707 END IONS BEGIN IONS TITLE=CCMSLIB00016267246 PEPMASS=508.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=U-92032 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1 INCHI=InChI=1S/C30H35F2N3O2/c1-21(2)24-3-4-25(30(37)28(19-24)33-13-18-36)20-34-14-16-35(17-15-34)29(22-5-9-26(31)10-6-22)23-7-11-27(32)12-8-23/h3-12,19,21,29,36H,13-18,20H2,1-2H3,(H,33,37) INCHIAUX=UVPCKMJVJLKETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267246 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267246 SCANS=3327 36.996433 58.660347 41.028488 239.070618 43.045185 213.508499 44.040554 1594.333618 45.025177 266.201965 55.011509 168.441925 55.047157 359.604431 69.02861 300.590546 70.060249 75.468452 72.04055 15589.933594 72.053734 132.013123 72.649429 41.171223 72.918289 18.59396 77.035492 171.569427 79.050392 773.173767 85.049805 153.905533 91.051933 1859.567505 93.067802 1732.856567 103.054611 165.607117 105.068428 7350.197266 107.047935 1796.619019 107.084801 1106.26355 109.063919 315.100647 114.054115 93.603493 116.057487 120.584534 117.057053 328.74057 117.068985 978.604126 118.062683 531.779907 119.049385 481.59201 119.083946 1091.19519 121.063995 2428.813477 121.100388 3074.24707 128.061462 282.854523 129.069305 542.8125 131.071472 484.220245 131.084763 2624.525391 131.095413 65.68309 132.07991 2858.88623 133.051727 194.761414 133.100723 4192.556641 133.110382 179.99678 133.121033 118.738457 134.059494 270.716309 134.071884 668.372314 134.095642 1372.129761 135.043655 296.663727 135.050064 104.67688 142.075607 73.572884 143.070648 148.437576 143.084976 297.733124 145.063461 253.421844 145.101059 180.524811 146.060287 723.497437 146.096512 479.384155 147.081116 258.035492 148.076569 579.106995 148.111069 543.961304 149.095795 32149.601562 149.1035 151.454697 149.458435 26.398682 150.091034 194.572342 151.111359 568.055481 159.068481 2999.90625 159.103027 147.286972 160.088135 125.378525 161.060226 115.418457 161.096298 6834.876953 161.106857 504.737885 163.13385 87.092422 172.074265 99.306091 172.116074 20.266764 174.091537 5643.412598 174.127228 164.343399 175.111191 542.682129 176.070801 91.753746 176.142929 47.636833 177.078415 692.046997 177.090805 2521.097412 177.114883 2150.596191 178.08876 216.979904 183.06076 279.384216 186.092239 384.446075 187.098907 2224.628662 187.111984 100.649246 189.11618 329.64743 191.129074 471.098206 202.122894 32813.660156 202.140671 209.279816 202.536148 14.059742 202.867874 15.702937 203.067215 2120.021729 203.308029 13.763249 203.449371 14.932303 203.484985 36.019535 203.532913 34.724045 203.836884 18.500132 205.108551 415.072632 220.133713 43732.542969 220.152039 440.648254 220.56485 30.364594 220.571747 31.012341 220.900208 14.15507 221.058914 36.509899 END IONS BEGIN IONS TITLE=CCMSLIB00016267247 PEPMASS=286.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydromorphone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3 INCHIAUX=WVLOADHCBXTIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267247 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267247 SCANS=3328 43.030045 12.346983 44.04063 351.320404 44.050003 33.473278 55.012291 663.384705 55.047916 155.113724 58.06097 44.6716 77.036987 52.375809 79.051941 59.173309 80.045349 34.166004 82.062576 38.99012 91.052834 132.543594 94.063896 83.513374 98.057884 50.044964 100.074272 70.172386 107.048187 40.697605 110.059517 87.179466 115.053284 340.200012 117.069267 71.449059 120.080147 26.246193 121.088669 29.260721 122.094948 57.095978 123.043755 63.851856 127.053513 149.505615 128.061356 648.911316 129.063629 40.102974 131.04837 96.262993 134.097153 42.81813 138.092545 24.472565 141.069687 215.969177 143.086197 204.303848 144.057404 66.809677 147.045654 71.491821 148.072861 70.20475 150.086975 34.187908 150.092743 41.610176 152.061371 123.855118 153.069641 1346.579468 153.078262 29.953066 155.061493 47.886425 156.089188 43.031658 157.064987 2708.570557 157.075882 59.535069 159.080002 64.419357 161.056702 62.698421 162.091202 55.501556 164.108322 17.427267 165.068665 248.357132 169.064789 38.334988 171.044617 578.413879 171.052551 46.734474 171.081894 324.325104 173.060196 198.418411 180.057281 49.519997 181.064636 708.972778 181.072174 30.864517 181.100189 22.085178 183.080505 491.716705 184.050323 243.354996 185.059921 4876.630371 185.888962 11.060108 186.06842 50.760056 187.07695 128.667999 189.091461 111.594093 194.075775 38.831936 195.079834 28.557287 197.058914 51.482292 197.093292 29.735544 198.065369 43.013298 199.067184 79.086502 199.075317 860.957642 199.113022 27.888527 203.06987 31.436735 209.0961 50.932724 211.076019 588.439453 215.106049 41.750107 225.092926 59.498428 227.07106 1605.994263 227.103516 105.675858 229.0867 575.33197 230.094803 38.096981 240.102219 33.94099 243.101196 137.748932 255.101166 34.657291 257.12027 60.848862 268.12854 52.485825 271.121185 48.763256 284.131683 34.381184 286.127686 32.132851 286.143951 11433.464844 286.15979 28.92009 286.173859 20.449814 287.137024 39.533573 287.158264 74.140739 287.169647 57.328701 END IONS BEGIN IONS TITLE=CCMSLIB00016267248 PEPMASS=298.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vamicamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C INCHI=InChI=1S/C18H23N3O/c1-14(21(2)3)13-18(17(19)22,15-9-5-4-6-10-15)16-11-7-8-12-20-16/h4-12,14H,13H2,1-3H3,(H2,19,22) INCHIAUX=BWNLUIXQIHPUGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267248 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267248 SCANS=3329 31.73431 11.0 50.717873 11.0 65.034233 137.0 72.077454 86.0 73.456253 11.0 86.445648 112.0 87.639977 47.0 88.106728 11.0 88.12442 11.0 91.053024 306.0 93.055733 335.0 93.062012 111.0 96.04171 92.0 105.06884 172.0 106.062469 237.0 107.07502 85.0 115.052116 46.0 117.057159 131.0 127.354546 11.0 132.07811 365.0 132.089508 112.0 132.098526 46.0 133.171173 33.0 133.902603 28.0 133.975327 11.0 140.049164 151.0 161.422546 96.0 167.072479 541.0 180.080338 266.0 193.087463 1127.246704 193.099991 149.0 194.534363 43.0 195.069229 74.0 206.09668 142.0 208.11142 5210.427246 208.130936 85.0 208.173996 26.0 208.22612 65.0 208.881607 39.0 208.913391 42.0 208.995117 14.0 209.06778 28.0 209.1064 122.0 209.11969 8792.0 209.131378 11.0 209.281311 11.0 209.877029 17.0 210.081848 82.0 210.100067 12.0 210.11853 379.0 210.13649 116.0 210.152435 72.0 212.096756 93.0 228.474335 102.0 236.110153 99.0 253.133102 2495.800049 254.156342 60.0 254.321625 21.0 299.579956 11.0 399.449646 11.0 477.363251 11.0 486.410004 11.0 633.107361 11.0 705.903381 11.0 761.260437 11.0 785.790344 11.0 858.488831 11.0 1017.411682 11.0 1051.616211 11.0 1148.278564 11.0 1175.125366 11.0 1184.532227 11.0 1199.060913 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267249 PEPMASS=288.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thionisoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC(Oc1ccccc1SC)c1ccccc1 INCHI=InChI=1S/C17H21NOS/c1-18-13-12-15(14-8-4-3-5-9-14)19-16-10-6-7-11-17(16)20-2/h3-11,15,18H,12-13H2,1-2H3 INCHIAUX=NDVZIUGCCMZHLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267249 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267249 SCANS=3330 25.702885 44.10017 42.024723 1003.308777 43.032429 170.482468 44.040836 48610.949219 44.048248 832.022034 44.2332 90.912941 44.237755 39.738991 44.970974 73.753387 45.037994 296.854431 45.67358 34.728649 62.976734 19.861473 70.063385 141.859375 71.068802 75.32016 77.035225 58.498756 91.051674 788.57489 115.054985 279.115906 117.068855 2894.497314 117.081947 104.897362 118.082062 62.192547 183.061417 891.953064 188.042404 41.054653 201.048035 21.672131 202.057846 81.534828 203.065979 1071.217407 203.080551 52.548077 END IONS BEGIN IONS TITLE=CCMSLIB00016267250 PEPMASS=537.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Semotiadil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1 INCHI=InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3 INCHIAUX=RKXVEXUAWGRFNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267250 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267250 SCANS=3331 41.028873 60.459557 42.024666 1459.498779 42.029697 50.280933 43.035854 28.959673 43.045219 53.739956 44.040783 874.584473 55.011215 35.381607 56.043453 529.959229 57.051758 215.758545 58.059338 4561.946777 58.068165 72.953484 68.994293 33.795109 70.061127 3123.32666 71.063339 69.224213 71.068932 9782.463867 71.077148 90.475639 72.066673 70.465797 72.07251 172.56781 72.086288 125.470947 72.560226 32.850658 77.03582 112.719215 79.051064 238.737381 82.062653 104.549873 84.078163 2403.811523 86.093887 1327.708252 88.073364 62.683758 93.029953 29.870287 94.063606 599.47522 95.045006 39.507034 96.078041 119.919067 98.058815 45.5186 98.094849 1492.235107 100.110519 1003.192566 102.035721 38.784996 103.043297 50.338833 104.050453 52.293339 107.04805 1039.43396 107.071281 272.855865 109.009796 64.322762 109.064125 44.812565 117.056183 133.117386 117.069649 49.53194 119.084663 38.472332 120.079582 40.837982 123.043724 224.159409 130.069077 105.639656 133.027527 59.091465 133.086273 27.331427 134.060043 41.554459 134.073196 77.78299 135.028641 43.843403 135.043488 4995.585449 135.053848 54.046494 136.021439 72.057419 137.022995 351.498169 137.02948 63.202629 137.033188 36.317036 137.059036 242.834595 138.037155 1157.234375 146.059448 599.250488 147.044144 103.561874 149.058792 215.571213 149.096451 60.341698 150.028381 73.56118 150.037292 3583.630859 150.045624 70.362724 150.090927 87.32827 151.046158 29.157108 152.033096 167.783463 152.047379 35.157867 155.016434 41.675476 161.061569 48.794514 163.038925 32.905445 163.073044 81.392448 164.04509 43.670776 164.0504 289.44339 164.082977 192.242752 165.054794 1119.944702 166.030167 126.668571 167.016785 29.264669 175.073746 106.855553 177.090805 320.244812 178.032227 2293.961914 178.044708 42.036213 178.084488 67.725517 178.122726 54.657673 179.039764 28.953772 179.070831 31.02985 184.053253 33.089733 193.073166 90.302612 196.128952 35.980766 204.049728 90.235275 206.115143 58.405891 208.097092 6569.487305 208.135651 79.818642 209.094879 47.540966 220.060059 31.713978 220.135742 33.392628 221.134705 51.882221 222.114319 52.258549 222.149689 101.337479 226.089752 568.253235 234.115509 132.417068 236.108719 36.06953 236.128265 14004.612305 236.145493 86.296219 239.095169 59.403053 248.127228 221.436829 254.118774 65.15313 261.138306 158.514679 262.144226 376.341187 268.08847 49.22908 268.097748 116.323235 284.070801 30.939024 292.1008 172.908829 298.087585 46.309723 298.096008 40.982967 300.068146 124.131699 301.076874 285.894592 302.092865 30.058138 314.122589 87.628563 326.118774 34.979298 328.100281 400.121002 342.116669 617.456299 368.1539 29.255812 371.14502 28.645578 372.151489 977.663025 399.155975 81.980324 399.173248 5597.877441 399.19278 181.165192 537.147766 42.269367 537.184631 149.083847 537.205872 8591.717773 537.233337 148.169434 539.2052 291.943512 END IONS BEGIN IONS TITLE=CCMSLIB00016267251 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bufezolac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O INCHI=InChI=1S/C21H22N2O2/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JBJASTVVFKIZBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267251 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267251 SCANS=3332 36.996304 396.71759 39.01292 1923.497925 41.028763 3584.776611 51.016266 204.346344 57.063988 10532.974609 57.072098 201.269745 65.033653 443.331299 77.035248 3674.57959 77.044373 135.87265 79.050331 180.863724 87.131187 25.237782 90.04361 190.541351 90.84343 79.339287 91.051872 20247.324219 92.049881 241.631897 102.04409 375.235901 102.955879 79.126411 103.052864 41375.238281 103.064453 393.566254 103.071472 65.313438 103.348793 33.771145 103.355904 38.660717 103.432167 56.69455 103.67231 20.881578 103.76548 57.0 104.047852 13730.113281 104.096573 17.033834 105.034157 26.406954 115.052734 570.732605 116.048126 2363.954834 117.056503 5959.859375 127.053223 301.288544 128.048798 2711.994385 128.062607 125.966164 129.04509 294.33786 130.064774 94750.9375 130.078186 2217.324463 130.980331 54.593044 131.035858 27.793528 131.641296 17.542294 131.677368 56.330357 140.04895 267.981201 146.062134 350.650635 155.06044 3070.277344 165.069763 621.141418 178.078232 3524.781494 179.085693 8383.456055 189.069 1118.67627 190.067398 162.041824 191.073425 280.541351 191.085236 788.868896 193.089066 525.614197 202.074844 203.473694 204.081528 445.146698 204.093643 249.982147 205.087387 570.658813 205.095184 112.686562 206.096298 16181.980469 206.112137 249.438919 206.960587 14.669642 207.113403 128.457703 216.080856 3615.408936 231.094177 835.805481 232.100464 1916.255737 232.879562 97.499535 232.945465 28.474625 232.963455 14.93233 233.060532 19.093513 233.079147 179.285049 233.108154 262450.0 233.125824 15334.170898 233.238632 209.36232 233.432327 63.041824 233.549866 525.707703 233.55957 905.001404 233.568527 18.788065 233.813431 12.24577 234.001389 17.618891 234.275742 79.15226 234.369751 14.93233 234.386536 35.542294 234.557922 15.915413 234.591003 10.491541 235.021423 72.5672 235.135574 30.144266 235.174103 15.652725 235.846573 20.016918 261.102539 1036.110962 261.113373 76.7453 279.113739 4632.54248 290.17041 74.87265 335.17569 14044.131836 335.218811 78.093513 END IONS BEGIN IONS TITLE=CCMSLIB00016267252 PEPMASS=311.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Orantinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1 INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22) INCHIAUX=NHFDRBXTEDBWCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267252 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267252 SCANS=3333 77.039246 68.840034 79.054794 33.646473 91.054977 67.165092 93.059013 91.057953 104.050865 36.555714 106.066231 24.688452 107.065018 37.270222 107.070358 32.043907 108.078995 67.127426 117.055946 28.251381 118.064949 154.053528 120.043503 119.169312 120.081123 83.459961 122.058052 22.677191 130.065903 98.974556 132.044296 140.13266 132.078888 22.154795 132.086304 32.71151 134.095886 48.990902 156.043488 32.061043 167.074173 105.312576 181.087936 27.302235 182.060074 80.771965 182.095657 142.258789 207.100754 33.327053 208.075272 27.915318 210.092041 133.581894 221.071533 23.493107 221.105774 26.420383 223.085007 35.107178 223.123901 115.797432 233.10704 63.200375 234.090591 40.416492 236.094528 109.630508 236.101135 44.123585 238.110382 324.430573 251.117996 3793.422363 251.136414 21.559776 252.111267 21.011148 252.705475 11.816691 265.129364 47.983437 296.116913 40.1357 311.138245 35.438633 END IONS BEGIN IONS TITLE=CCMSLIB00016267253 PEPMASS=304.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aditoprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C INCHI=InChI=1S/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19) INCHIAUX=QBQMXWZTRRWPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267253 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267253 SCANS=3334 81.044296 563.413391 108.054626 61.979343 110.058014 165.738663 123.06646 2491.2771 123.078934 109.869057 134.058929 106.994881 136.076889 101.800705 137.046982 92.368004 149.04657 117.881371 164.071609 315.452698 214.112839 118.176689 231.114975 59.006405 231.128525 27.640352 242.104706 132.173584 243.087936 238.973679 246.102219 100.419662 258.136719 394.060486 259.118195 166.791992 259.132812 47.705864 274.128754 4274.916504 288.14389 153.552856 289.153259 4872.736328 304.175995 875.265442 END IONS BEGIN IONS TITLE=CCMSLIB00016267254 PEPMASS=305.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metamelfalan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1cc(N(CCCl)CCCl)ccc1)C(=O)O INCHI=InChI=1S/C13H18Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)9-12(16)13(18)19/h1-3,8,12H,4-7,9,16H2,(H,18,19) INCHIAUX=QDGAVODICPCDMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267254 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267254 SCANS=3335 74.023933 275.644897 77.038696 113.827751 91.055077 161.289795 106.065361 1563.901123 119.072281 654.293823 132.079544 349.007324 158.09729 118.494698 161.106506 102.333061 168.057907 472.795929 169.065552 1455.067261 197.084778 122.988564 223.099304 246.524063 231.055038 257.97879 242.051849 108.569794 242.080124 112.354279 244.066483 166.870193 246.041061 82.946121 259.076324 114.549393 305.082977 287.194244 END IONS BEGIN IONS TITLE=CCMSLIB00016267255 PEPMASS=282.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nitrazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN=C(c2ccccc2)c2c(ccc([N+](=O)[O-])c2)N1 INCHI=InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) INCHIAUX=KJONHKAYOJNZEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267255 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267255 SCANS=3336 65.038849 69.016647 67.04158 65.487717 76.030556 73.688721 77.038818 407.285339 78.034317 159.32785 80.949287 28.836643 89.039604 51.047897 90.04763 120.569817 91.054588 1548.359497 91.065353 52.92728 93.057388 184.759598 103.041557 1118.639648 103.046997 134.089355 104.049805 1889.147583 105.034546 43.893059 106.064255 104.96402 115.055389 114.830116 116.049263 195.729141 116.056061 83.91906 118.052551 198.798813 126.048126 61.344505 128.059586 144.770065 129.044434 300.346741 130.052032 1192.327759 131.060638 267.233826 133.052902 204.715195 141.068954 40.983162 151.051636 122.862259 152.062256 603.218079 153.069183 691.783325 157.038589 126.949486 158.047729 220.808624 164.062103 341.257202 165.070114 516.127319 166.066711 52.568329 167.072525 358.590149 167.086243 84.792725 168.068253 166.342743 176.045135 345.397858 178.067581 127.898178 179.073318 361.569397 180.080414 5768.719238 181.100723 32.659111 187.037064 200.792831 190.065277 850.926941 192.079163 538.327576 193.0923 96.727493 194.093475 73.715317 195.069077 78.538155 195.093384 124.653114 196.076294 419.71051 204.04071 222.085159 205.071686 58.800114 206.084106 380.328674 207.073715 65.180496 207.091812 3284.769287 208.074448 84.417236 209.081741 23.537123 209.106064 127.853874 218.083481 95.248146 221.069717 32.716484 223.085434 155.377289 225.066284 21.260418 235.086609 966.948303 236.094193 21538.841797 236.112473 42.018524 236.12178 23.415804 236.128464 18.150419 237.066605 213.236038 237.597839 10.949494 239.028488 14.006223 251.079819 512.770569 254.093567 676.736206 254.104492 81.71524 265.083618 49.273361 268.085114 58.718185 282.087402 8564.49707 282.10672 206.163254 282.118408 31.477259 END IONS BEGIN IONS TITLE=CCMSLIB00016267256 PEPMASS=447.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nesbuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12 INCHI=InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27) INCHIAUX=WTDWVLJJJOTABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267256 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267256 SCANS=3337 56.049606 47.485226 58.029362 641.722595 123.023895 1512.668945 124.031364 61.705982 184.07576 129.53038 223.079926 69.955055 224.088013 207.966949 238.100113 120.130753 239.071533 34.118862 250.104019 540.61261 252.118484 499.396484 262.100677 103.227455 264.081055 168.875458 265.089508 251.57135 267.102539 55.884525 278.097809 478.400543 280.112701 2155.106934 281.122253 192.647278 292.075012 226.797165 294.125366 157.632553 298.109955 82.288124 306.09256 3145.404053 306.110229 19.038042 309.113403 236.064972 309.122986 116.814713 309.139038 85.517387 321.103333 308.166443 322.136963 35.009651 323.118896 1550.979614 324.128265 422.962158 324.140533 14.850098 335.120331 84.181915 336.093811 53.252964 336.100311 27.959553 337.101929 61.142193 337.110077 359.056091 337.116638 107.139465 337.134338 13093.708984 337.156555 115.092644 337.166595 43.13792 338.123474 58.567089 338.128235 25.053673 339.148315 423.237457 340.121216 302.391907 349.133636 58.65237 351.150391 232.593353 367.140961 59.448135 368.152374 3317.199463 373.112122 20.493393 END IONS BEGIN IONS TITLE=CCMSLIB00016267258 PEPMASS=442.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clothixamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29) INCHIAUX=WXFFTUKVTRHPLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267258 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267258 SCANS=3339 42.034725 233.302399 42.040691 37.810837 44.050476 47.782955 54.034637 49.9128 54.047546 83.050819 56.050091 176.587296 58.028866 126.779892 58.06559 1024.821045 67.041962 68.86731 68.050507 363.698456 70.065575 3121.489502 70.742134 10.189797 73.052147 82.33593 80.049622 379.678314 82.052856 77.169693 82.065193 1032.833252 82.080956 49.125851 83.059593 366.314484 84.081421 803.566284 86.060913 339.049652 88.075157 67.336441 94.065308 214.663757 95.061386 276.679321 95.073318 61.796101 96.081161 1221.011597 97.076347 2160.643555 97.089134 121.721848 98.083839 2252.179932 98.097458 184.51561 101.1092 160.866257 103.054092 134.978058 106.064629 95.196487 108.080421 77.935188 109.010399 48.797234 109.076141 234.512802 110.094299 232.790085 111.09185 543.266602 112.107819 70.947426 113.104172 98.268951 115.086311 137.4888 120.08065 91.046745 123.092552 871.686829 124.0998 1070.293457 125.014557 38.017151 128.062698 259.587067 129.104202 108.19136 137.107376 676.490112 138.115402 1776.842407 142.109497 57.820065 162.023712 134.811966 169.121185 158.85022 182.12854 48.502571 203.084015 44.635731 211.169189 179.573471 221.043259 180.717346 231.00264 1675.769775 234.049683 185.918106 235.058411 350.618835 238.052795 185.476135 256.011292 69.126717 261.068726 21.471142 269.017181 341.950958 271.034668 2076.56958 273.03009 380.673981 273.050751 600.226074 310.04303 36.67675 326.076019 62.786209 328.092743 49.687786 356.112091 453.821167 357.110657 21.807915 369.101074 156.708389 369.119049 14223.139648 371.130463 23.918041 411.128937 166.801361 442.170746 977.76178 END IONS BEGIN IONS TITLE=CCMSLIB00016267259 PEPMASS=279.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PROQUAZONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)c(-c1ccccc1)nc(=O)n2C(C)C INCHI=InChI=1S/C18H18N2O/c1-12(2)20-16-11-13(3)9-10-15(16)17(19-18(20)21)14-7-5-4-6-8-14/h4-12H,1-3H3 INCHIAUX=JTIGKVIOEQASGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267259 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267259 SCANS=3340 77.038414 733.36322 104.050568 774.017334 116.05011 136.152985 131.060455 320.190948 219.092377 176.441956 237.102188 2238.48584 END IONS BEGIN IONS TITLE=CCMSLIB00016267260 PEPMASS=470.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Artefenomel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1c(OCCN2CCOCC2)ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)c1 INCHI=InChI=1S/C28H39NO5/c1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20/h1-4,20-21,23-25H,5-19H2 INCHIAUX=XLCNVWUKICLURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267260 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267260 SCANS=3341 42.034744 205.491623 56.049694 71.601151 70.065437 409.409882 84.080833 167.659424 86.059814 278.533508 114.091087 2107.607666 304.190704 2995.811768 470.285858 106.063248 END IONS BEGIN IONS TITLE=CCMSLIB00016267261 PEPMASS=392.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linopirdine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1 INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267261 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267261 SCANS=3342 66.046936 289.149933 67.042282 533.230591 79.041809 5008.197266 80.049644 777.296448 92.049904 1270.884521 93.050186 117.863258 93.057274 45745.640625 93.068848 301.84021 93.337479 21.700165 93.697975 38.533772 94.053162 157.568375 165.069504 82.624367 168.080856 107.63427 180.08075 311.713379 193.08844 193.375626 194.081741 316.023956 194.094299 98.334435 222.09111 1340.351685 223.10051 155.026352 271.123138 7032.884277 272.147339 125.836906 299.118164 4982.211426 300.126099 27970.427734 300.146637 109.729813 301.147949 21.367382 302.210297 37.23394 392.176208 2152.254883 END IONS BEGIN IONS TITLE=CCMSLIB00016267262 PEPMASS=474.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=raloxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267262 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267262 SCANS=3343 39.024242 174.366394 41.028721 87.591118 41.039131 855.008484 43.054985 11.904143 44.04985 1063.860107 44.054852 76.615646 55.054646 2127.954834 55.482529 50.239689 56.049789 2543.149414 58.065334 1399.676758 67.055222 219.730667 69.070053 3175.233154 70.065163 1128.978271 82.065018 247.559036 83.076721 21.66361 84.072731 51.530602 84.080833 21002.025391 84.09124 180.597214 85.073677 65.727829 85.084518 54.3018 85.099976 88.813377 86.092453 131.999405 86.096489 798.952759 91.054146 278.498657 97.089653 137.823593 98.095802 264.46405 103.017944 359.65451 110.09687 235.240097 112.057632 51.230495 112.112152 25286.197266 112.122467 81.238922 113.073715 22.252579 121.028206 177.431015 147.043793 896.457581 197.058319 179.429382 213.034698 19.970093 213.041962 126.826103 269.026489 3072.991455 333.059784 67.206024 345.05368 52.472099 361.054108 169.866318 362.061584 488.167267 374.060303 79.837242 389.082458 244.351074 389.089905 18.633341 473.959229 22.730795 474.121643 54.693428 474.17337 22066.570312 474.200134 146.632462 474.214325 19.451893 475.053223 53.077171 475.512054 16.307062 476.181946 35.921799 476.220215 17.887247 476.72522 19.860605 END IONS BEGIN IONS TITLE=CCMSLIB00016267263 PEPMASS=539.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-839 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1 INCHI=InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37) INCHIAUX=GAQHYZNOMLXSEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267263 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267263 SCANS=3344 39.024094 77.71817 41.039124 318.366272 44.049889 2271.069824 55.054523 1081.450317 55.062511 95.019173 56.049843 606.001465 57.070248 403.151733 61.01086 1035.260376 69.070045 1647.563232 72.081154 659.280151 74.023849 893.083313 74.096169 109.840446 83.012749 392.665192 83.085785 1152.480713 86.096558 9634.734375 86.104118 88.169853 88.021744 143.981201 91.053223 173.0047 100.038834 289.779144 100.112106 2964.523682 102.037308 348.927917 103.021492 160.452881 104.053406 514.67865 105.069679 204.012283 109.102074 249.945862 111.117386 189.863205 114.037086 92.719154 115.054436 97.787918 116.016937 105.307632 118.063766 108.460419 129.069351 144.973282 131.016037 854.215149 133.031052 169.643234 134.027237 282.41864 141.069489 318.868195 143.085052 189.667923 153.069733 738.841919 155.086273 82.944397 165.069962 2602.036865 165.080383 77.762115 166.077454 5877.724121 178.077866 1293.132935 179.085693 10244.520508 179.101624 94.852654 181.088654 176.298447 181.101196 10706.52832 181.113358 110.313049 181.121964 101.527542 182.190674 21682.544922 182.205536 139.823944 184.206253 2299.92334 191.085922 1364.186646 191.106583 89.425064 193.064423 364.780945 193.088699 966.761719 193.100952 7091.630371 194.072556 799.356506 195.117249 1335.489258 197.094864 130.204514 203.072937 647.910278 206.110657 99.207237 207.080505 5524.142578 207.090866 167.509384 207.104172 463.406067 207.11644 293.723175 208.088318 15725.161133 208.102951 158.237061 209.0961 39507.933594 209.113403 538.607666 210.115097 126.322006 210.127686 15720.714844 210.141586 121.172554 211.097488 89.964874 217.089401 437.692902 218.079453 159.437073 218.096741 52171.777344 218.110458 138.097305 218.114212 357.596802 219.081406 96.2062 219.089523 231.660431 219.118088 365.225769 220.112335 369.334747 221.096237 1252.346069 221.134491 164.178329 222.125916 116.580162 222.130966 91.311195 225.08902 82.691994 225.116089 82.856407 226.120712 122.990913 231.104538 203.974411 233.096695 255.693573 234.128799 158.002411 236.106613 646.410522 236.141647 108.399277 237.117355 80.453514 237.127182 96.518158 238.122437 1364.980225 241.104233 235.066238 244.108337 106.956696 244.115494 173.252731 245.113373 122.106194 245.120728 96.682785 246.084229 105.743347 246.092529 651.672058 246.1259 289.369934 247.111816 497.257111 251.076965 348.929474 251.131638 560.467041 254.117401 316.351105 255.083786 2600.370117 262.120422 362.006866 263.106689 189.167328 264.101868 20013.384766 265.124054 82.131264 266.100494 1146.331543 269.098846 775.631653 270.103638 102.537315 275.096558 165.59613 276.101318 277.440826 277.110168 2447.317871 280.170166 1104.039185 282.112671 35801.527344 282.132111 234.286697 290.117584 1717.025513 291.114746 105.17337 294.18515 152.157516 295.120728 624.697266 308.128235 896.888245 309.126404 115.558838 310.124817 330.104095 310.1427 853.207214 311.111511 92.943619 312.142365 3289.296875 314.136444 108.654243 323.097595 7286.337402 323.115051 141.336609 324.111877 174.753494 325.092346 332.99411 328.137451 398.739838 334.212128 79.973259 338.120026 1710.172363 339.127167 80.24791 356.131256 2365.725342 390.280426 1375.892334 407.308258 86.095779 408.289398 1045.106934 539.292603 85.983788 539.310181 396.16748 539.330505 41734.730469 539.359619 397.410583 END IONS BEGIN IONS TITLE=CCMSLIB00016267264 PEPMASS=338.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talampanel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3 INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3 INCHIAUX=JACAAXNEHGBPOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267264 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267264 SCANS=3345 43.018536 425.077057 44.050106 202.904846 65.038651 721.828613 65.043518 35.892265 77.038177 488.663544 77.043823 44.639248 79.056953 94.276932 80.049652 236.840378 82.065498 34.18121 92.049545 2032.881958 92.058121 53.427578 93.057564 712.947021 93.068848 65.844971 102.032318 28.216848 103.042183 74.921555 103.054245 2906.978271 103.071503 40.436279 104.049904 207.516235 105.044624 32.016258 105.069611 161.2314 106.065422 124.64061 106.074745 75.118393 107.04863 44.831425 107.060555 735.930359 108.056862 24.163717 108.068169 3662.474365 108.079277 62.221779 109.070503 114.287422 109.082947 43.281139 110.070786 51.278419 115.053688 118.283333 116.051529 49.136875 117.034111 100.822746 117.058792 80.928902 118.05323 70.446518 118.064751 86.116241 119.048065 35.809475 119.060539 241.100815 121.076462 63.831059 122.036484 48.009331 127.053482 42.215996 128.051224 147.67099 129.069443 57.592705 130.028412 148.731064 130.039871 43.358662 130.064987 6101.834961 131.033279 76.804344 131.048996 4060.753662 131.060349 234.394165 131.074936 48.196396 132.04538 123.771126 132.081543 467.861664 132.991669 20.796652 133.065506 156.153671 133.075836 1807.156128 134.072983 86.978935 135.043991 198.84938 135.055328 75.983139 135.092194 65.29567 142.065613 93.611244 145.076416 31.23885 146.058792 147.569855 147.043991 82.162643 148.038712 105.977158 150.054794 44.751217 151.086853 92.840195 158.059814 1302.275635 159.043747 181.621109 159.082413 44.879898 160.039261 2565.948242 160.076828 331.788757 160.083954 32.766491 161.041626 45.260597 161.059601 3141.85083 162.05545 83.240356 163.075516 136.114639 171.04126 31.174265 173.059067 33.669521 173.066849 75.611717 175.051468 45.455555 186.056793 110.459549 187.061432 126.623466 188.070358 12204.615234 188.080414 50.770184 188.089157 68.352669 189.053207 201.315369 189.082642 62.333656 189.134796 18.296804 195.088318 110.14357 203.084106 52.97197 206.09613 61.992645 221.106003 82.801178 223.085068 69.283478 230.079712 104.052269 249.103958 92.03241 250.098923 28.899502 253.097229 391.523193 263.084686 24.21484 264.090454 71.337044 264.100067 289.6539 279.103149 111.084091 279.113373 821.659424 280.106659 95.442291 294.125397 281.458771 296.098907 47.366787 296.108887 33.318863 296.117432 56.298084 296.125244 72.933075 296.139435 32261.617188 296.160004 200.081207 297.125763 245.777084 297.152466 95.67865 297.18515 24.943584 297.423035 26.391991 297.987305 21.341339 298.142303 144.989731 298.779572 19.165245 338.150604 3528.650635 338.164917 35.77417 END IONS BEGIN IONS TITLE=CCMSLIB00016267265 PEPMASS=372.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=249937-52-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(C(=O)c2cc(OCC(O)CO)ccc2)cnn1-c1ccc(F)cc1 INCHI=InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2 INCHIAUX=IJDQETGUEUJVTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267265 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267265 SCANS=3346 39.023384 98.948395 53.00349 225.994904 55.056145 230.359009 57.033894 647.875427 65.038925 4225.859375 68.013443 71.766098 68.997498 86.336411 77.039391 337.880554 79.041718 88.551674 79.05349 59.656151 83.03096 235.090454 83.04998 309.017273 91.054237 866.533447 92.050095 83.131607 93.033485 5969.177734 93.04232 153.893829 95.048691 130.542267 103.055267 420.552216 109.030167 38.06636 110.039764 162.10408 111.044456 906.246643 112.055138 365.452667 116.049118 158.552307 119.049049 690.051941 120.044456 371.121521 121.028442 8334.253906 121.040886 637.326111 126.056152 73.242966 131.047897 173.838791 131.062302 96.454361 132.025604 326.730225 134.042343 193.275864 137.050934 1077.899414 138.033524 244.014771 144.044968 87.815018 146.060883 425.750183 147.035675 116.642006 147.044785 1176.616943 148.062103 242.912384 149.050903 1049.470703 152.060135 207.36731 159.032883 231.926102 159.045517 179.473328 161.052307 132.393982 162.035568 197.700394 167.071503 89.589142 171.057816 110.312828 176.062073 187.119019 177.054947 875.651367 179.061569 79.50808 185.068893 63.276875 187.029602 332.608002 187.050003 129.849854 188.068726 95.842499 195.064941 4668.461426 200.053757 54.569553 204.056534 10181.975586 204.076843 41.671028 205.052414 86.375374 253.072937 125.762482 254.107681 157.184525 265.075531 97.747169 280.087036 276.710297 281.072296 716.250366 282.104828 339.635193 291.090027 82.299545 293.071289 346.705841 297.088806 503.915009 298.073242 67.310501 298.099335 1839.009033 308.074097 191.080566 308.084167 646.498962 310.100769 306.029205 310.110596 133.171631 319.089355 92.127388 324.112762 3062.513184 336.114136 308.794769 354.124298 297.922791 372.13504 7563.806641 373.549194 21.396482 END IONS BEGIN IONS TITLE=CCMSLIB00016267267 PEPMASS=557.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SSR 69071 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1 INCHI=InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3 INCHIAUX=DRZXDZYWZSKFDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267267 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267267 SCANS=3348 39.023964 96.642166 41.040016 129.864639 42.033646 22.790552 44.050289 124.459038 55.054195 183.789352 56.049805 447.821991 56.054066 47.95174 58.065773 224.151947 67.054878 60.040081 69.070267 973.278687 70.065323 52.278542 83.072594 38.247746 83.084969 53.116817 84.081482 643.645569 84.088326 52.272079 91.05365 222.245987 91.061943 37.409813 92.055801 45.336277 93.070992 24.72455 96.082611 35.760975 104.062943 24.348827 105.070137 57.674183 107.0495 37.234768 109.065506 21.833694 110.080925 16.950962 110.096474 114.580704 111.848846 19.349667 111.954407 32.544777 112.003159 31.461508 112.030228 22.723303 112.058281 63.3493 112.062958 32.52726 112.070404 86.533485 112.093056 34.049374 112.100967 56.144707 112.112152 74325.5 112.119514 24.077181 112.124992 786.386536 112.133568 19.959343 112.260178 17.005833 112.418823 39.513756 112.425819 37.719471 112.554253 22.365868 112.689034 19.019686 112.763313 21.241253 112.963707 23.912476 113.09407 45.879719 113.108246 234.153778 115.054565 86.629745 116.061821 41.547852 117.070335 64.605171 119.086464 21.61746 121.039307 28.370153 132.056854 94.523125 132.080902 42.329403 133.065872 72.554947 135.079132 19.566214 143.051041 48.068253 144.081635 23.719028 145.080795 28.46187 145.088226 42.785511 146.095276 63.799984 147.045242 16.531857 147.070145 58.351719 147.080307 533.051086 147.103455 37.040966 148.109894 26.364292 149.070969 68.318146 153.035675 125.788788 153.042267 20.119379 159.080521 67.527245 160.078781 33.246441 161.060257 100.771935 161.082672 102.987732 162.068115 88.780128 162.084763 44.46735 165.036209 121.3228 175.067719 23.482666 175.07605 83.023445 176.075668 36.188564 176.08316 511.246246 176.090332 33.798981 176.107925 180.712967 189.077911 564.917664 191.045746 21.355173 191.071106 50.764168 193.03244 134.362732 194.032974 16.471731 195.049591 29.639425 197.027405 25.387205 204.102234 120.538612 205.063309 18.974413 211.044266 42.622887 217.061111 962.061951 222.112915 41.445034 223.043594 50.998291 232.108383 68.437218 239.03183 33.011818 239.037186 162.849243 241.051987 47.613235 268.044861 17.791912 268.064178 3899.715088 268.080261 23.482468 270.060638 224.854599 302.149628 838.98877 303.142487 22.045969 557.204529 37.9487 557.211304 138.26088 558.20636 54.903118 559.202942 17.284811 END IONS BEGIN IONS TITLE=CCMSLIB00016267268 PEPMASS=343.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=etizolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl INCHI=InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3 INCHIAUX=VMZUTJCNQWMAGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267268 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267268 SCANS=3349 44.979675 161.663177 57.04467 293.527435 66.034241 412.851807 67.056511 208.733704 70.995659 170.494888 77.038147 286.985321 79.054245 270.43689 84.055824 37.929993 85.011307 145.146057 91.055122 80.378212 94.06572 131.219604 96.002953 71.860184 97.010674 495.565338 99.025826 82.146362 102.03508 99.99485 102.046082 125.996574 104.048943 242.353439 108.998047 210.558701 109.01049 163.10289 111.007729 75.088654 111.026772 340.217499 117.05674 59.185932 120.041176 70.442284 121.011261 165.618805 123.013512 655.713562 125.014374 118.625237 125.040268 51.691269 130.040146 75.631279 130.06456 54.396667 131.061615 131.205246 134.006607 65.570923 136.011108 111.642662 137.042023 226.99585 138.00882 533.038635 138.037735 2566.084229 140.007767 167.414062 140.033401 61.439114 146.00531 101.36338 148.021957 236.520508 150.025589 170.8228 152.060501 73.285629 162.011749 288.151123 162.035126 221.577576 164.027817 86.132362 165.020493 178.170532 165.048203 271.944611 166.063278 109.646149 171.026901 156.131088 171.07811 415.787842 176.027573 84.324287 178.073746 52.61253 178.078476 38.686493 180.082611 108.308411 185.040741 131.104431 190.042786 54.014126 191.05278 90.963737 204.060303 61.214912 206.075073 1359.582153 208.070633 145.165726 211.04155 98.59716 217.054581 67.225746 217.067871 60.527428 217.994461 83.440544 223.047501 96.700653 224.041733 152.74382 224.051239 404.368866 232.075638 134.801086 235.09465 59.994865 237.063797 50.588669 238.071472 55.610394 239.065292 532.216064 239.076599 166.968842 240.057175 102.97094 250.055954 152.694885 251.062729 249.928864 254.063156 54.39677 259.011292 98.940735 259.02243 1022.801758 259.098755 77.981972 260.031525 167.9953 261.017242 64.936928 263.064301 27.970966 264.068909 37.940281 265.078003 59.205338 267.079803 119.706291 267.090759 31.816856 272.03302 63.432827 273.009552 190.059174 273.030792 166.682053 274.045502 1221.399048 274.120697 98.017776 275.128784 692.360779 276.139008 65.924538 279.070007 635.653992 279.093689 223.033478 280.104156 92.832336 282.065277 164.088318 285.021454 334.818268 287.027985 108.18261 290.060577 102.665573 290.074402 223.321533 291.048737 46.533092 291.083588 164.863281 293.086609 976.908508 295.063263 91.347694 295.074524 359.851227 298.044434 73.850723 302.050781 60.672291 304.053864 54.154587 307.102051 930.591614 308.108673 1053.061523 309.090698 565.853088 310.097748 1451.098267 314.038818 8738.52832 314.05899 184.560486 314.068207 61.692375 315.058533 631.03125 316.034729 707.311829 326.049805 337.207367 326.058411 70.076271 327.060059 43.445683 343.064667 139.18042 343.077698 8163.094727 343.097961 74.524681 345.060059 40.802631 345.07251 985.077026 END IONS BEGIN IONS TITLE=CCMSLIB00016267269 PEPMASS=395.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4788232 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1 INCHI=InChI=1S/C18H26N4O2S2/c1-13(2)26(23,24)22-15-8-6-14(7-9-15)11-20-18-21-17(12-25-18)16-5-3-4-10-19-16/h3-5,10,12-15,22H,6-9,11H2,1-2H3,(H,20,21) INCHIAUX=OIIUEKRYRHKNOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267269 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267269 SCANS=3350 55.045692 51.933384 81.99028 53.390812 82.060898 45.46315 95.083145 374.378357 104.04731 99.401176 136.02095 141.685928 151.031128 271.413666 162.023697 19.562092 163.032028 88.220146 177.035477 96.0215 178.043594 561.250305 190.041534 136.446381 190.0457 31.381428 272.121155 1061.964478 395.155853 1153.067383 END IONS BEGIN IONS TITLE=CCMSLIB00016267270 PEPMASS=262.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162004 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1nc(N)c2ncn(C3CCCC3)c2n1 INCHI=InChI=1S/C13H19N5O/c1-2-7-19-13-16-11(14)10-12(17-13)18(8-15-10)9-5-3-4-6-9/h8-9H,2-7H2,1H3,(H2,14,16,17) INCHIAUX=PBPRQPIBDPMTFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267270 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267270 SCANS=3351 35.986156 54.843895 36.994305 72.722237 39.011162 328.610046 41.027176 1006.80072 41.031921 26.442919 42.586411 26.168865 43.018021 72.529625 43.044109 127.157539 47.133518 40.755619 53.006214 45.163223 55.021523 275.384674 56.005558 52.488613 65.007454 18.212711 67.024529 72.242744 67.048592 53.197884 69.064781 1657.344238 69.074532 17.751722 80.020157 822.57666 81.00502 260.961304 82.036751 488.426025 83.020958 51.33569 92.021454 596.294067 107.0336 3541.25293 107.041962 63.943993 107.051498 60.406773 108.017776 750.637085 108.937164 13.675378 109.049339 4657.879883 109.057632 93.663536 110.03289 768.947876 110.046539 21.680096 125.044434 118.669273 134.045151 2167.852539 134.053894 14.861629 134.870148 65.764732 135.018402 20.447638 135.029663 27862.300781 135.134033 11.506389 135.367691 14.590374 135.959015 31.116846 136.026291 220.354141 136.177063 12.023407 141.516205 10.159412 152.01413 10.449343 152.05629 28527.982422 152.071609 232.727875 152.077209 26.305288 152.116776 18.695915 152.414444 34.234413 152.422211 24.364326 152.494308 12.438765 152.512054 12.992916 153.052429 507.896362 153.637344 21.61272 154.155746 15.504682 194.103271 242.33316 203.093567 40.769829 220.108093 20.245529 220.119141 11761.374023 220.136368 43.555531 220.159607 32.349495 262.165283 726.027039 END IONS BEGIN IONS TITLE=CCMSLIB00016267271 PEPMASS=593.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sparsentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267271 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267271 SCANS=3352 37.80434 64.35556 42.022621 213.628021 43.007851 330.006042 54.026157 56.200218 69.028694 71.069023 70.059341 144.579987 71.047188 67.615112 83.057678 68.416786 84.077728 655.863953 95.046974 232.929413 98.057907 589.44165 106.064018 71.279205 109.098953 81.460548 110.058296 508.617035 111.054031 156.587708 112.073929 922.107361 118.062828 133.231171 122.059402 73.50975 123.054489 358.849915 124.073593 50.347614 125.070724 1142.991577 137.004364 97.645576 152.059448 173.340225 153.068802 143.215134 161.042786 53.647602 165.070023 1165.906616 167.084473 328.623535 167.154343 76.393143 175.017944 291.794586 177.068802 42.505123 178.051285 53.676914 178.077148 846.118896 179.075745 78.126366 179.085464 3520.645996 180.079422 101.004425 181.065872 46.181942 181.089737 72.097908 182.072708 87.000122 185.042786 147.943253 186.034943 65.14106 187.040665 46.074341 190.063751 234.614548 192.080597 553.335327 193.048309 44.463448 193.088821 9511.663086 193.106262 90.671082 194.07196 232.77713 194.106033 287.617767 195.080536 136.491913 195.089935 130.16275 195.148987 1622.866333 197.040634 115.116409 199.023529 80.219681 204.080978 390.946533 217.100204 59.283764 218.08522 81.288124 218.095749 166.805771 219.103149 249.408997 222.036987 83.535721 229.033661 388.046997 231.041504 163.905731 232.096848 69.493752 233.104858 65.318298 240.047958 111.796898 243.046906 305.441528 243.054718 50.93285 245.104141 137.555435 246.11618 893.812927 257.048737 356.648834 257.062195 62.825729 258.042511 69.549553 258.058441 20512.683594 258.072906 50.151936 259.032806 49.191658 259.042755 165.028259 259.122406 173.224884 260.05542 407.125732 260.098114 51.198498 260.107727 128.608093 261.1138 332.76651 261.141632 195.209869 262.122559 868.732422 267.057831 384.070038 268.043152 241.608643 272.108917 101.92469 272.132446 58.976105 288.119415 45.638996 288.128174 168.16423 289.132843 1310.908813 289.146881 133.787231 291.152832 56.622723 311.08551 417.87149 325.101349 461.048401 326.084839 746.130615 329.164459 227.691956 337.102875 63.946003 353.070343 46.034435 353.09549 34996.132812 353.109802 59.017071 353.117157 294.758606 355.093323 1352.042358 355.123596 59.292171 370.10965 64.622475 371.212952 226.092026 386.225922 139.42366 389.223633 146.462082 390.218109 63.475044 398.220398 101.569901 399.138641 342.992462 399.227783 578.891296 407.177612 87.090408 452.199188 76.328094 453.185699 221.153503 463.19043 53.929417 464.166626 59.578728 482.262421 50.825283 504.216522 77.452682 519.241516 81.025497 520.227905 941.571594 547.237305 20003.658203 547.262024 111.933311 548.268311 62.985184 549.236023 549.975525 549.302063 43.437084 593.261658 110.163605 593.279968 3488.902344 595.29657 72.037361 END IONS BEGIN IONS TITLE=CCMSLIB00016267272 PEPMASS=394.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tifluadom [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cscc1 INCHI=InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27) INCHIAUX=NPGABYHTDVGGJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267272 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267272 SCANS=3353 42.02261 255.840012 56.041843 814.345642 65.033318 42.571476 68.04422 251.539474 72.039291 87.697807 73.007172 82.840919 77.036034 118.233719 79.050537 93.088722 82.991379 843.338318 83.025276 157.029602 85.006721 151.353378 90.043724 63.759716 91.051956 1390.772705 97.007668 219.845688 102.039963 53.730038 103.053001 154.49884 104.047989 104.138962 106.063438 368.625214 109.043106 6840.210938 109.053062 87.990616 110.003578 80.552856 110.988533 39492.78125 111.000298 385.853363 112.984558 967.722412 115.052307 159.677444 116.048409 310.879517 117.068794 119.214172 118.064209 1475.098511 120.07943 307.912537 121.043961 55.498848 122.038651 835.36908 122.047951 54.788902 123.023148 169.78035 123.059975 57.903683 124.022079 69.183151 124.059181 168.99263 126.036545 87.503311 128.015732 173.58757 128.04834 50.384098 129.044556 53.518543 130.012177 39.38868 130.040726 85.059227 130.064224 1009.572205 131.060852 99.962296 131.071762 2904.727051 132.062302 94.11908 132.07991 1015.518616 133.043945 104.733696 136.055023 317.294067 140.015244 156.763321 142.064713 262.338715 143.060486 49.261475 144.080368 2781.581787 145.07843 166.566162 146.081955 59.959526 146.096161 3579.485107 147.089844 45.823521 151.031677 108.851967 152.015869 486.29068 155.057831 77.232483 157.076355 193.726532 158.08345 312.133942 159.083328 45.736954 162.071686 112.005005 165.071915 232.840088 166.032471 93.792198 169.044159 367.701508 171.092346 374.823578 172.104309 39.791149 180.078979 174.442612 183.059052 95.092255 185.076538 215.622894 194.094315 73.528557 195.060364 72.661781 195.099091 60.576767 196.067612 110.276451 197.076279 419.33847 200.086945 234.991257 202.08046 58.27177 209.07576 259.66684 209.106705 44.963009 211.078262 465.569916 212.087112 1797.800171 214.103439 1879.686646 217.087677 63.237583 218.096161 295.376068 222.07103 859.048035 223.078964 1892.431763 225.09581 754.729187 226.102966 4731.250488 229.114044 282.587067 231.093063 159.22493 231.105301 51.995422 232.098007 282.381012 232.104568 45.273659 235.078339 1018.228882 235.123199 52.460617 238.056442 95.563843 238.085037 58.834198 238.102707 18055.029297 238.121231 98.249138 239.086456 51.234341 239.13382 44.224556 240.105377 107.307152 240.118439 6178.402832 240.127991 76.22802 245.102646 135.55011 246.112488 49.626556 247.123093 796.303284 250.102692 2301.453613 251.107895 158.427734 253.078568 142.026962 254.121414 755.579895 255.116745 131.953552 265.113007 179.040115 266.121796 404.045105 267.128876 9087.003906 267.143433 39.961681 268.115814 230.09053 269.112335 49.932571 273.10379 64.997063 285.140076 48.1688 293.108887 52.514122 350.091522 137.320343 351.084991 98.234901 359.10025 238.744034 363.092316 78.55027 364.0979 44.263268 365.106659 141.273392 377.111267 2790.564453 394.13855 6034.595215 394.161774 61.602276 396.133209 143.100555 END IONS BEGIN IONS TITLE=CCMSLIB00016267273 PEPMASS=467.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rec 15/3079 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1 INCHI=InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3 INCHIAUX=HVMKWKIPLGPYAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267273 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267273 SCANS=3354 39.012085 110.808327 44.039307 198.006943 55.046688 7032.365723 56.042667 291.18573 65.032768 192.406143 67.049545 199.721542 70.060318 603.623596 72.040123 417.910248 78.029633 246.3992 79.049744 246.255386 80.045898 175.448044 81.066376 1069.251465 83.082184 16162.604492 84.077782 1126.852173 84.424774 15.760476 85.050011 686.084778 91.051689 273.125702 92.047241 258.241516 93.055016 211.637741 96.078415 382.908264 98.058067 2208.065186 99.070107 108.633774 104.046715 174.361267 105.069359 175.352356 106.063873 388.694519 107.058823 216.517975 108.078392 379.341461 109.064575 339.831543 111.079613 139.956116 116.047974 87.518967 117.041672 93.318375 118.052376 194.768402 118.063278 700.173035 118.076195 87.759483 119.071716 435.722534 119.081055 112.239525 124.038239 377.473114 124.074432 687.787537 130.063721 106.8004 131.059738 183.038925 132.06781 654.463196 134.058792 98.320358 135.068741 158.044876 136.073898 101.480042 138.090317 401.571777 143.072357 214.881226 147.068817 64.035957 150.090302 284.275482 152.107178 2539.091309 152.120789 78.604759 157.078262 183.527893 158.083618 77.318375 159.079727 165.325317 162.09166 461.666992 165.065125 152.15274 170.097687 182.273499 171.091919 782.465149 172.078384 181.555923 172.088043 212.921143 174.091187 631.269531 177.066879 240.08432 187.086746 80.877266 189.101151 262.881226 190.110199 1432.062134 193.060333 171.402176 193.131683 189.91124 200.107208 1247.96106 203.119125 550.772339 205.133881 764.373352 217.132202 74.881226 219.149475 1190.20459 228.136932 945.380188 275.102539 134.59697 275.111481 69.525772 275.122406 104.924126 275.139069 52054.003906 275.157898 308.730347 276.311615 18.720554 276.455597 52.516987 276.593201 18.279446 309.16864 64.238533 355.174683 132.952148 357.19342 2691.232178 358.18399 98.602776 467.263733 1030.14502 1064.163208 10.48004 END IONS BEGIN IONS TITLE=CCMSLIB00016267274 PEPMASS=425.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Devapamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)c1 INCHI=InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3 INCHIAUX=VMVKIDPOEOLUFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267274 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267274 SCANS=3355 55.045612 127.175804 425.287781 16443.751953 427.228241 59.47464 END IONS BEGIN IONS TITLE=CCMSLIB00016267275 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=topotecan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4c(cc3Cn1c2=O)c(CN(C)C)c(O)cc4 INCHI=InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3 INCHIAUX=UCFGDBYHRUNTLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267275 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267275 SCANS=3356 46.065628 9132.505859 46.070881 82.80648 46.074036 48.67469 46.531963 14.482858 57.033527 159.920364 180.079895 87.78952 182.086563 90.1726 219.093231 175.637924 248.093613 462.973083 276.090851 964.734558 277.134613 102.460724 292.118317 166.566406 302.068115 399.714752 304.084839 337.008453 305.127991 1287.85022 320.078583 1410.735962 320.115814 1782.609985 333.12207 1766.781006 348.074738 5032.388184 348.087128 115.906464 349.117401 2121.77002 350.130188 106.934883 377.112854 15504.855469 377.134186 227.356094 END IONS BEGIN IONS TITLE=CCMSLIB00016267276 PEPMASS=299.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trimeprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267276 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267276 SCANS=3357 42.033741 303.344727 44.05003 303.355652 46.065479 21.758713 55.05426 151.47374 56.050041 195.162079 58.05006 44.207054 58.065285 19189.03125 58.073711 245.719513 58.643936 25.435686 70.064766 142.578278 71.07283 382.41806 80.049683 62.88876 84.080322 226.927277 85.088493 491.050262 100.112274 6294.433594 100.121758 33.909943 106.066269 48.766918 129.069931 76.936081 151.053894 49.370037 172.034134 78.962395 178.06456 57.996441 179.073105 223.971756 180.080292 1900.328369 180.093613 99.551262 199.045273 549.892029 212.052979 2870.016846 220.112366 48.694321 221.11882 167.531754 254.100403 358.929108 299.159393 140.950089 299.163849 15.851333 END IONS BEGIN IONS TITLE=CCMSLIB00016267277 PEPMASS=306.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL566248 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(C)C(=O)Nc1ncc(C)c(CN2CCOCC2)c1 INCHI=InChI=1S/C17H27N3O2/c1-5-17(3,4)16(21)19-15-10-14(13(2)11-18-15)12-20-6-8-22-9-7-20/h10-11H,5-9,12H2,1-4H3,(H,18,19,21) INCHIAUX=HMHCXYKWVOBPPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267277 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267277 SCANS=3358 37.008457 42.958645 38.015163 96.713417 39.023899 717.775391 41.038933 2268.312988 41.043476 235.820648 41.557957 22.27356 42.033474 93.224236 43.054459 8200.789062 43.06126 102.622993 44.05027 191.439896 44.769531 30.613136 54.03434 45.797478 54.136219 34.561146 55.055241 184.048706 56.049862 774.378967 58.065048 136.783005 60.15506 23.084417 65.038986 127.45208 68.049149 111.161743 69.034187 51.831127 69.070229 193.373611 70.065277 1176.645996 71.08548 11956.262695 71.092735 56.364288 71.708961 21.190046 72.080795 387.557678 72.145859 21.353405 77.039391 543.015686 79.054466 668.898682 80.049736 81.071266 84.044464 67.524109 86.059799 332.350433 88.07579 281.58017 92.049316 1343.671875 93.057159 172.984772 94.065094 1918.286743 96.081444 147.131348 97.064758 59.758865 100.0755 13066.314453 100.085571 186.677551 100.093292 34.201038 104.049164 530.870361 105.043961 106.328972 105.060608 95.011955 105.071007 41.366402 106.06501 2965.450195 106.075676 26.783693 107.073242 127.362389 109.07563 5893.606934 109.084671 39.534561 110.059769 973.625061 119.060257 2547.566162 120.059402 107.343956 120.081177 248.52478 121.076027 2986.644775 121.086838 125.807495 122.058624 145.602661 122.10759 25.061995 123.091972 1301.144531 124.076111 402.713165 131.059891 1631.78479 131.07431 37.959801 132.068619 273.019073 132.079697 92.15667 134.047104 43.227055 134.094284 148.105621 145.073898 60.23708 146.059143 138.339417 146.08667 64.711479 146.094147 125.782753 147.091965 147.035004 148.063751 143.168396 148.085571 73.175018 149.070602 520.220215 161.107651 181.076233 163.087006 211.95047 175.087219 145.873734 186.114105 77.015617 189.138474 995.49054 190.109634 119.201683 191.108521 45.917728 191.117767 3281.231689 192.11409 48.973225 201.138428 326.806915 202.152206 77.188972 204.12532 200.142029 207.149185 6077.952148 207.162949 59.92474 208.144745 1528.569824 209.128174 1184.355469 218.128952 6214.260742 218.144135 17.615612 219.116806 40.847855 219.13916 80.864517 219.149368 2150.18042 219.177765 39.845528 219.248367 26.469894 220.164902 115.996117 236.138336 67.740013 262.191254 57.623825 288.207458 1095.584717 288.219696 68.693077 306.218262 12422.514648 306.241852 115.157578 306.250763 25.212332 306.275696 34.176121 307.535706 11.767216 307.846771 14.411044 308.206848 24.051174 END IONS BEGIN IONS TITLE=CCMSLIB00016267278 PEPMASS=382.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BENPERIDOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28) INCHIAUX=FEBOTPHFXYHVPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267278 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267278 SCANS=3359 55.054985 302.616364 74.015564 21.374416 75.022194 181.952316 84.081581 708.94165 95.029015 2795.868164 95.03524 62.055328 95.042786 72.398422 109.044632 473.832001 113.040688 446.485687 122.920609 17.308134 123.006531 94.971626 123.024132 63771.699219 123.036652 1782.347778 123.346069 74.6912 123.490639 37.457146 124.01297 110.780693 124.119942 16.519367 124.15432 16.227715 124.351509 22.281118 124.651184 21.95002 135.05455 123.838181 146.053207 71.626762 147.059708 186.634232 149.076004 96.473419 163.053864 101.604492 165.071106 33414.816406 165.086746 183.04837 165.18573 44.303524 166.391907 15.612639 166.404053 23.181011 166.603958 18.0819 173.071793 186.982361 201.101898 556.94519 218.12886 1180.697144 218.135422 88.288246 230.136002 59.2127 246.129623 286.054169 247.126312 80.118027 248.145767 633.122986 364.184937 136.677734 382.192993 4728.493164 382.214111 125.306587 END IONS BEGIN IONS TITLE=CCMSLIB00016267279 PEPMASS=381.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mindodilol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(COc1c2cc[nH]c2ccc1)CN1CCC(COc2ccccc2)CC1 INCHI=InChI=1S/C23H28N2O3/c26-19(17-28-23-8-4-7-22-21(23)9-12-24-22)15-25-13-10-18(11-14-25)16-27-20-5-2-1-3-6-20/h1-9,12,18-19,24,26H,10-11,13-17H2 INCHIAUX=ARFNSMYWLYZEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267279 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267279 SCANS=3360 44.049656 104.250496 58.06477 187.984283 68.049171 248.678146 81.070061 170.944809 82.065628 234.627579 86.061081 314.67804 94.066444 42.550991 96.080856 1572.938354 98.096428 400.119141 104.04821 78.585297 105.072243 103.069588 107.048752 150.704575 110.096634 1472.244507 112.112579 266.579865 116.051086 111.021812 118.065178 396.296783 136.112686 375.629944 144.079391 394.865143 146.05864 229.872482 161.096405 134.944 172.076324 506.309143 190.121643 647.301453 204.137772 1360.901611 218.156448 67.585136 232.171051 63.945427 248.164383 2479.252441 381.218628 1484.320679 END IONS BEGIN IONS TITLE=CCMSLIB00016267280 PEPMASS=541.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glucametacin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)NC(C=O)C(O)C(O)C(O)CO INCHI=InChI=1S/C25H27ClN2O8/c1-13-17(10-22(32)27-19(11-29)23(33)24(34)21(31)12-30)18-9-16(36-2)7-8-20(18)28(13)25(35)14-3-5-15(26)6-4-14/h3-9,11,19,21,23-24,30-31,33-34H,10,12H2,1-2H3,(H,27,32) INCHIAUX=XLVXAUNDHWERBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267280 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267280 SCANS=3361 421.099518 36.485161 523.123047 359.984833 523.140869 23.042994 541.121155 54.534634 541.12738 25.966196 541.13623 236.441391 543.136475 53.222557 END IONS BEGIN IONS TITLE=CCMSLIB00016267281 PEPMASS=519.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glucametacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)NC(C=O)C(O)C(O)C(O)CO INCHI=InChI=1S/C25H27ClN2O8/c1-13-17(10-22(32)27-19(11-29)23(33)24(34)21(31)12-30)18-9-16(36-2)7-8-20(18)28(13)25(35)14-3-5-15(26)6-4-14/h3-9,11,19,21,23-24,30-31,33-34H,10,12H2,1-2H3,(H,27,32) INCHIAUX=XLVXAUNDHWERBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267281 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267281 SCANS=3362 75.023552 61.404583 96.044701 285.064117 98.061157 42.511662 109.02813 57.953552 111.000328 407.206024 112.99575 79.078918 126.056007 163.550629 129.009995 173.216476 138.994431 7181.001465 139.006241 344.200195 139.019287 39.692505 140.991409 1078.87085 174.090988 814.91217 174.096085 20.480963 264.101624 58.036545 279.108063 50.728786 279.113678 332.004028 281.131592 63.679657 309.124939 83.498215 312.073578 14.330666 312.080963 202.260101 312.092072 46.593323 314.076324 83.530388 435.108734 64.634422 END IONS BEGIN IONS TITLE=CCMSLIB00016267282 PEPMASS=407.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NGP555 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc(Nc2nc(-c3cc(F)c(-n4cnc(C)c4)cc3)cs2)c(C)cc1C INCHI=InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27) INCHIAUX=WDEKUGNKKOGFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267282 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267282 SCANS=3363 56.050236 177.29155 118.075974 52.819473 119.071312 60.415112 119.086029 192.340134 133.101379 71.160324 134.096619 148.450806 144.082962 79.057854 148.056992 71.39962 173.061371 87.176712 175.067352 49.172916 176.074661 73.738335 190.088257 78.466492 200.075043 62.346249 201.083221 618.770813 202.077118 683.221863 221.05307 193.930649 232.043823 104.566887 248.065292 644.503174 273.060822 292.248077 359.165894 87.089943 375.196899 138.652252 378.13446 79.550079 380.161407 147.989563 392.145874 992.238525 407.15097 63.422607 407.169861 16561.095703 407.190277 107.981529 407.225555 35.4244 408.33551 18.894339 409.162292 169.45755 END IONS BEGIN IONS TITLE=CCMSLIB00016267283 PEPMASS=318.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1140964-99-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23 INCHI=InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21) INCHIAUX=JLFSBHQQXIAQEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267283 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267283 SCANS=3364 105.070244 1610.37207 117.061333 110.0 132.081085 635.405273 317.118927 128.0 318.15741 79.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267284 PEPMASS=462.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD0156 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1 INCHI=InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3 INCHIAUX=AOTRIQLYUAFVSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267284 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267284 SCANS=3365 58.06525 3325.288818 86.09639 9406.988281 86.104233 250.564331 86.926201 22.210815 417.192871 318.354919 END IONS BEGIN IONS TITLE=CCMSLIB00016267285 PEPMASS=457.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GDC-0623 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1 INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267285 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267285 SCANS=3366 78.033791 274.71933 81.043915 48.550526 93.044289 247.836746 105.044739 937.528259 120.055717 3302.807129 121.039169 291.037415 131.048187 320.973999 148.050476 3487.825195 149.048599 87.041946 159.04245 651.501465 198.059036 153.471481 199.042496 110.962364 225.044434 341.335938 225.066238 14.31378 226.052597 544.033325 235.93396 102.786713 239.089447 4792.67627 241.067368 196.798721 253.052048 101.376419 253.064072 10527.599609 253.079758 34.74432 253.087418 54.680923 254.059616 117.632523 254.109863 17.722656 268.078094 113.196915 339.975861 46.740074 346.980469 70.71711 347.956604 50.66864 347.964844 20.218958 352.959076 42.702797 367.969788 226.064835 375.975616 56.469826 377.951416 81.289467 379.969482 2880.388428 379.998627 77.030968 394.979828 665.998962 457.004608 57.190742 END IONS BEGIN IONS TITLE=CCMSLIB00016267286 PEPMASS=294.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Budipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3 INCHIAUX=QIHLUZAFSSMXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267286 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267286 SCANS=3367 39.023125 204.507034 41.026672 166.587662 41.039146 376.333191 42.034096 3859.891602 42.0392 15.69963 43.030754 41.308804 56.049503 3184.999023 56.05468 127.693062 56.065968 36.872089 57.069866 3955.606201 57.077694 55.297539 58.065708 20.871582 65.038933 31.588223 68.048286 68.559723 70.064697 36.665527 77.038055 25.438606 79.054306 83.963173 82.064934 184.858414 91.054047 3784.567871 91.064651 28.47891 103.054253 717.552551 105.069725 1194.553467 105.076828 47.592926 106.06321 29.34273 115.05426 708.359009 117.069366 323.239594 120.080902 22.097391 128.061127 460.818909 128.066422 20.158461 131.085587 1241.380859 133.101105 165.615387 141.068878 38.193977 143.085266 186.37204 144.089096 63.661869 155.084122 34.76796 158.095856 86.05751 159.102707 202.646408 159.113907 26.619974 160.112228 2431.108154 160.119827 39.736828 161.112198 137.849319 166.076981 58.501682 167.085648 130.372498 178.078613 21.88546 181.099762 120.474182 193.102264 73.841766 195.115036 23.429386 238.106033 57.567059 238.112732 57.270294 238.144577 14.795864 238.159042 41242.125 238.171631 17.833176 238.178009 248.101959 238.252228 11.978146 238.778854 21.86009 238.8591 12.428654 238.992523 12.221538 239.091263 30.857462 239.121277 13.530824 239.128616 16.773487 239.149216 19.822655 239.188065 60.861061 239.209442 12.813437 239.371201 27.818869 240.163193 26.533131 240.562042 28.994064 240.78125 11.92493 294.221741 1022.489624 295.216858 24.024403 END IONS BEGIN IONS TITLE=CCMSLIB00016267287 PEPMASS=376.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=F-15845 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1SCC(C)CNC1COc2ccccc2SC1 INCHI=InChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3 INCHIAUX=HZQHAAFWVRDHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267287 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267287 SCANS=3368 41.039478 81.435043 44.979481 401.355316 46.99493 208.46875 46.99921 57.480709 58.995258 627.96759 65.037979 97.9011 70.99501 177.984085 77.038391 460.755737 79.054161 174.276367 91.053871 1789.345825 91.068665 33.930347 93.033173 89.396713 93.069969 85.917473 97.010551 477.623993 103.054329 2356.917725 103.067734 17.523066 104.061775 369.194916 104.071404 45.054451 107.049294 906.621643 107.060425 63.195522 109.010948 1167.079102 111.024956 149.937408 119.04911 2136.383545 119.063629 15.000612 121.065262 506.264404 122.018059 117.280632 125.004845 410.891876 131.038483 72.327675 131.048981 6610.278809 131.059402 124.908852 131.070847 28.115452 132.056564 7371.324707 132.065857 64.379601 133.598572 17.309864 135.026428 5187.638184 135.035278 238.650726 135.040909 51.305969 136.95842 64.000145 137.005341 50322.441406 137.019699 497.062012 137.027466 24.549166 137.041992 220.465256 137.35257 20.49192 137.791 37.778931 138.045471 165.154739 139.000763 1054.139771 139.00618 78.770134 139.019028 147.893616 141.036774 66.716202 147.026337 628.677673 150.013107 1773.560791 153.036804 703.422363 163.022171 451.307922 165.036621 26647.035156 165.051132 66.075241 166.181595 10.7993 167.032227 513.691101 195.083664 500.660553 END IONS BEGIN IONS TITLE=CCMSLIB00016267288 PEPMASS=485.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HALOBETASOL PROPIONATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3 INCHIAUX=BDSYKGHYMJNPAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267288 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267288 SCANS=3369 41.039173 140.177658 43.018002 389.108795 48.984257 679.706299 55.017445 161.356537 57.033741 1844.340332 67.054283 261.097229 69.03299 187.318848 76.978889 862.174744 77.038498 379.414673 79.054115 487.040588 91.054314 1106.873779 93.009621 607.269653 93.069878 850.839966 95.006554 155.10112 95.085426 318.155457 97.065392 138.831802 103.054565 254.24971 105.069511 1063.373901 105.077431 132.872101 107.048813 271.68573 107.084999 1013.873535 109.044754 159.830582 109.064957 169.577194 109.100868 528.354004 111.06163 129.963516 115.05368 324.250854 117.069641 856.113342 119.085747 744.076538 121.064598 8636.662109 121.077644 193.987534 123.080933 144.044342 125.038849 262.153687 128.062546 197.678925 129.07019 406.23645 131.0849 705.832336 133.063507 375.550232 133.101212 618.810608 135.061035 146.645203 135.080246 2271.124756 137.075409 201.126022 137.095428 128.641388 139.056107 618.241211 141.069717 288.57135 143.085815 542.236267 145.064926 917.466858 145.101257 386.958008 147.080063 1043.137573 149.059113 160.198227 151.055878 182.281174 151.090836 525.890625 155.085464 164.502792 157.064819 223.78923 158.073624 304.347839 159.080246 1386.648071 161.076004 146.473831 161.095581 1540.697388 163.054916 124.274475 163.091125 262.798859 165.071686 1160.33606 167.060989 173.948761 169.064377 473.898193 169.100876 146.149307 171.057983 142.790207 171.081055 1543.75293 173.096954 533.271729 175.074417 122.734062 175.092407 186.111389 177.070541 168.878296 179.084885 324.036682 181.101044 177.076065 183.056335 388.61618 183.082016 383.704071 185.058868 268.049103 185.07251 359.000732 185.096848 310.973419 187.070374 210.200058 187.077042 177.120667 187.090958 190.637268 189.071548 305.69812 189.104462 120.336479 191.086456 283.69928 193.101868 324.25412 195.056259 195.435684 195.079803 220.055466 197.09584 356.729492 201.092438 59.044952 203.086517 580.868591 208.088623 196.663727 209.071564 165.00531 211.11026 393.078735 217.103622 123.646751 219.079712 81.874336 221.097015 357.343414 231.079514 119.755409 231.115891 142.131607 233.093063 134.719879 233.13147 143.087265 235.109329 256.005188 237.12709 630.025818 239.107529 124.224792 239.143173 164.717102 241.103043 143.916321 243.117249 65.677773 245.0961 232.447876 246.104492 290.333893 247.110535 341.21521 250.13591 395.698364 251.143295 658.920288 256.121277 122.039665 257.073059 172.467468 259.112396 185.64122 259.147858 169.927399 260.120148 365.274414 261.127655 2025.523926 264.111328 72.665825 265.124481 121.677277 266.167969 337.932159 273.127167 269.540436 274.135864 558.698608 275.113434 57.776176 276.15036 2442.108643 279.124329 118.211945 279.135376 287.383453 279.140106 261.38385 281.134338 338.823792 284.119202 214.474533 286.135101 135.322739 289.117889 182.18042 289.158386 486.259216 293.151672 388.209717 294.161194 726.325562 295.149231 139.934174 297.165527 262.108307 299.142426 783.753845 302.125916 123.337975 304.145721 536.719849 307.170105 185.582092 309.100281 71.349716 317.154114 548.317139 319.152374 263.496552 325.133453 166.934097 327.114563 166.608566 329.130615 165.076279 335.121094 226.238007 335.163025 123.329514 337.160034 305.31134 343.141937 134.485474 353.129883 566.111389 355.127411 240.737411 373.136932 340.486786 END IONS BEGIN IONS TITLE=CCMSLIB00016267289 PEPMASS=304.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pipemidic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267289 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267289 SCANS=3370 42.034218 132.254974 43.055798 94.062881 44.049698 595.208923 52.01833 282.58316 66.033546 84.628822 68.012718 759.389893 68.049751 126.446068 70.029167 557.791138 70.065094 828.49762 78.036011 423.300598 79.028061 52.263565 80.012718 97.059593 80.048904 168.067932 93.043839 376.661896 93.057274 110.628296 94.039429 208.265579 95.024162 2865.454346 95.032852 70.545929 95.061432 138.314117 96.043839 117.143082 103.028679 219.838364 103.040527 66.20163 105.045494 452.477417 106.028984 300.362915 108.032219 260.60257 117.043091 57.543583 119.024223 351.056458 119.059433 326.363159 120.05584 1031.256226 121.039597 1551.825684 134.047058 115.972679 134.069153 158.486664 135.056274 249.810287 136.049774 451.522552 145.040314 115.808281 146.034851 1445.26416 146.072647 55.152309 147.054153 393.828033 148.0504 2879.789795 158.062546 109.818405 159.066238 102.475975 160.073563 433.681396 161.045822 336.77597 161.058945 112.933281 162.029724 99.816299 162.066223 2138.001709 164.046906 215.660675 172.051956 160.550446 173.081711 150.133469 174.055756 46.454529 176.082169 578.967834 186.054352 133.513702 188.067505 350.3508 188.081192 78.900574 189.043854 93.288063 189.077072 8089.993652 189.110855 106.630119 190.096634 178.719208 190.104034 98.744225 191.092606 1120.554077 191.102005 125.279953 203.096695 101.659012 214.083603 37.548252 215.056824 584.220337 215.093536 961.65509 217.097153 63.202518 217.108185 22836.558594 217.122299 104.049545 217.137268 23.215036 218.747574 18.298607 220.026489 29.499437 243.088165 384.721832 243.124268 1955.032471 258.137482 58.083702 260.149139 486.972717 261.099518 622.17218 286.131317 1453.609863 304.131134 134.318588 304.140778 1018.280762 END IONS BEGIN IONS TITLE=CCMSLIB00016267290 PEPMASS=273.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Perisoxal [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CN1CCCCC1)c1noc(-c2ccccc2)c1 INCHI=InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2 INCHIAUX=XKFIQZCHJUUSBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267290 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267290 SCANS=3371 39.023304 125.656509 44.049973 198.302292 45.033237 91.22361 55.053623 416.840881 56.049946 381.336334 58.066643 61.556362 60.044701 304.323883 69.069756 587.150208 70.065491 116.844353 72.043808 362.495453 74.05938 271.762085 77.038406 258.538483 82.064987 360.25592 84.080635 1576.497559 98.096413 700.894531 100.075058 575.352356 105.033493 888.99469 126.090721 173.92662 128.107025 5403.628906 273.161102 1368.537476 END IONS BEGIN IONS TITLE=CCMSLIB00016267291 PEPMASS=350.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N6-Cyclohexyladenosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NC4CCCCC4)ncnc32)C(O)C1O INCHI=InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20) INCHIAUX=SZBULDQSDUXAPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267291 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267291 SCANS=3372 41.039696 97.645912 43.018661 358.100677 45.033623 416.021698 53.038494 25.034119 55.017956 844.217041 55.054443 5963.981445 55.060234 43.768684 57.033413 801.034119 61.02824 149.351547 67.028687 14.502458 69.033577 516.956299 71.012726 634.787292 73.029564 379.394958 83.085556 3631.393555 85.028198 243.535217 87.044144 110.098572 92.02372 97.673119 94.039764 1488.733154 94.051773 26.794744 97.028198 77.671669 109.050812 163.832489 119.035187 3033.343994 119.04509 50.132298 120.031975 59.887268 135.894943 39.264896 135.979172 16.61097 136.008804 60.484077 136.040909 113.949448 136.061859 87189.835938 136.075638 2325.173096 136.181625 16.823259 136.400299 114.398254 136.727448 12.810687 136.810394 12.791638 136.861542 29.301311 136.88028 37.171658 136.906158 21.438242 136.919617 16.876741 136.952194 21.397955 136.960052 25.17116 136.982101 22.115191 136.995117 14.635345 137.021439 11.03821 137.045853 103.847481 137.059052 404.323212 137.154129 19.263485 137.264603 25.822493 137.429306 15.198541 139.27298 11.506992 149.072113 33.800297 218.090439 10.828556 218.114716 112.245483 218.139801 46656.683594 218.151199 82.933701 218.158295 278.252869 218.268387 17.924021 218.367798 36.17099 218.568497 25.963764 219.046768 30.984459 219.084442 63.201431 219.132507 216.148773 219.156326 59.862015 219.283615 32.412777 219.318832 15.222342 219.380829 38.423222 219.430481 11.613138 219.620178 28.234819 219.70462 16.032003 219.834839 23.974602 219.9785 15.638865 220.04187 14.512548 220.138824 27.45886 220.37915 24.591866 220.872406 18.530159 260.148712 38.587013 350.180908 445.569489 350.195557 17.684509 END IONS BEGIN IONS TITLE=CCMSLIB00016267292 PEPMASS=504.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rosuvastatin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O INCHI=InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30) INCHIAUX=BPRHUIZQVSMCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267292 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267292 SCANS=3373 43.01807 110.525505 383.119232 13.087047 398.134735 71.318771 424.147064 44.819759 486.141754 76.275986 504.158539 81.978508 END IONS BEGIN IONS TITLE=CCMSLIB00016267293 PEPMASS=482.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rosuvastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O INCHI=InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30) INCHIAUX=BPRHUIZQVSMCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267293 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267293 SCANS=3374 45.033028 67.542839 57.044216 119.428055 68.049347 54.09341 73.027977 33.931606 97.027153 177.900604 107.059914 61.998642 108.081871 147.198135 120.082359 27.699644 122.039528 279.713287 122.095642 28.18705 123.080933 82.914223 133.045197 688.165405 133.074158 128.994019 135.092941 63.161179 147.061676 41.22353 149.107376 62.319035 151.123688 138.074142 189.080978 546.049011 201.079071 133.998306 202.102188 48.715527 203.097916 175.93895 215.112564 127.69416 216.091919 91.497047 217.093903 10.006427 217.101349 513.530396 229.102463 137.079514 239.094971 51.264141 242.109436 53.084206 244.123672 115.993088 245.106155 23.896885 245.132874 325.886597 252.101562 84.799858 256.123138 595.846802 258.140656 4863.543945 258.156311 95.116905 259.133667 110.794724 268.12677 44.343327 270.126923 76.20507 270.141357 1615.743408 272.121948 68.714813 272.156616 1652.118896 281.127625 45.826279 282.142181 792.147705 296.158142 91.590073 297.163849 109.089111 298.132202 182.350006 300.151306 2719.380615 314.165222 516.019653 324.11377 22.609726 342.12674 50.534218 344.181519 111.500908 360.133545 51.989029 368.165039 40.788883 368.178864 75.074532 370.1586 117.237801 376.148987 640.655151 378.130066 260.552429 386.176178 62.461308 386.188538 21.605904 389.173706 39.617928 402.165436 124.655884 402.182678 311.290741 403.193787 35.898563 404.196869 1298.497314 404.221802 50.676491 421.181274 87.766861 422.155457 680.022888 446.158325 261.257446 464.16275 219.849228 482.157227 240.670624 482.176361 6427.862793 482.202087 137.761826 484.167206 16.641514 484.446136 10.102457 END IONS BEGIN IONS TITLE=CCMSLIB00016267294 PEPMASS=376.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AFN-1252 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12 INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26) INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267294 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267294 SCANS=3375 42.034485 38.261436 55.017975 185.529083 67.041458 16.858696 77.037338 43.551395 80.049797 146.41507 91.05407 382.1651 95.036682 28.948193 96.044456 35.04319 103.055847 26.110296 105.070328 77.871986 106.051491 23.337534 106.066002 107.787605 107.049026 21.030741 107.059875 34.859402 108.044052 54.767147 110.059418 23.609259 115.054207 645.126587 116.048912 267.276367 117.069183 440.123535 119.047981 64.250854 122.058998 47.138687 127.055183 102.33149 131.060318 174.37912 133.076706 1413.696899 134.072784 16.929787 142.050858 24.347939 143.06073 62.537697 145.064911 7514.508301 145.075516 404.947083 145.085693 52.794533 145.125259 43.905952 147.091919 51.60643 148.063232 720.228455 148.076599 59.391308 157.073212 35.890976 158.057434 54.322411 158.084198 50.766876 159.055954 184.898941 159.093521 52.425411 160.084763 38.052879 161.070557 927.63916 162.080536 107.27475 162.331192 10.475652 171.056168 62.746014 172.076141 33.21204 173.070633 795.737244 173.083191 44.830601 174.091415 228.523438 174.101196 22.807444 175.086212 1352.500488 175.100555 54.981491 185.063507 38.798275 185.071533 37.301483 186.079529 33.11974 187.08696 271.730713 188.081924 41.360115 190.098648 73.353218 199.086945 54.500687 200.074936 31.959015 201.066391 2369.69873 201.080414 24.091251 201.089142 25.800491 202.062454 27.740925 202.098083 631.174622 203.082413 526.578308 215.094162 57.148293 216.114868 36.78952 230.086441 35.163498 230.092712 283.619446 232.107559 194.661606 244.109406 107.412758 246.091415 19.845991 251.117905 19.886662 261.104065 19.273434 263.115845 39.663116 264.097137 17.024778 277.131378 54.607315 290.106934 45.618656 303.116425 21.283922 305.116577 56.135365 305.128571 676.00531 305.135864 38.865681 317.126129 15.268011 319.143097 54.073643 332.145111 45.50766 333.115784 38.482529 333.12442 55.174248 334.15506 174.427322 361.139618 80.190254 376.165985 2685.568848 376.191681 18.605667 378.167267 26.232059 END IONS BEGIN IONS TITLE=CCMSLIB00016267295 PEPMASS=311.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Altrenogest [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3 INCHIAUX=VWAUPFMBXBWEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267295 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267295 SCANS=3376 38.015362 75.299019 41.039265 85.858231 43.017715 92.248924 55.017731 1606.300049 55.0541 406.916382 57.032089 52.796303 67.053978 430.941284 69.033691 245.54953 69.069511 56.75536 77.0382 426.112 79.053879 965.613464 81.069283 418.634674 83.048927 558.766907 91.054337 1203.662476 93.069374 480.219116 95.084831 491.647003 97.065071 101.141701 103.05381 68.138023 105.069733 929.802917 107.049225 1519.839233 107.086159 250.541122 109.064667 167.565582 116.060936 389.890625 117.069557 781.863281 117.076218 55.74934 119.085854 568.190796 121.064865 178.621689 123.080193 277.640045 127.053886 68.14917 128.061325 560.440247 129.069077 835.829895 131.048599 60.621441 131.084854 932.286438 133.064301 1261.937744 133.101746 176.30574 135.080994 528.88324 141.069901 1184.012939 143.0849 772.778442 144.057663 501.110046 145.058426 136.856842 145.102097 259.810455 147.079605 406.065857 147.115463 57.88665 148.0905 41.025608 149.097153 82.686058 152.06192 76.936821 153.069107 140.299179 155.085068 642.416382 157.064056 541.146423 157.101135 405.621277 159.0802 1485.297363 159.117401 18.863907 161.096725 181.737 161.136795 42.740799 165.068817 637.486877 166.076965 698.74646 169.100708 503.8797 170.067596 47.138088 171.079987 454.67688 171.117767 203.759415 173.097076 174.396866 179.083817 409.530884 181.100861 635.940491 182.072632 28.408581 183.079437 329.770508 183.114899 278.925079 185.095459 739.750061 185.132889 196.611588 186.107529 124.010834 191.087463 99.993668 192.085281 15.093276 192.091797 255.533463 193.101837 453.581116 194.067871 52.377251 195.079666 153.812698 195.117294 470.157745 197.096146 457.416656 197.130859 263.862122 199.110733 1275.875 205.100555 108.843536 207.117035 272.658051 209.096481 299.680634 209.133957 288.739746 211.111969 733.602356 214.135437 904.883545 218.103531 54.519489 219.115097 115.392181 223.112091 713.991882 223.146271 137.722626 225.127075 1366.965332 227.143539 5630.739746 233.132965 297.746552 235.112061 46.957947 235.145767 136.341339 236.121552 140.053299 237.127106 436.675537 239.138992 37.299278 241.158981 148.606277 245.131454 55.226715 249.126312 68.150917 249.163498 23.002499 250.141571 48.111702 251.143448 1429.028076 251.181351 124.636612 255.141495 43.752762 265.162537 32.351845 269.139954 49.569725 269.15387 910.403748 269.165009 93.415291 270.167145 179.332581 278.16922 164.39476 282.165283 105.357544 293.19046 716.356323 311.199677 1811.152588 END IONS BEGIN IONS TITLE=CCMSLIB00016267296 PEPMASS=523.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ticagrelor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCSc1nc(NC2CC2c2cc(F)c(F)cc2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1 INCHI=InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28) INCHIAUX=OEKWJQXRCDYSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267296 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267296 SCANS=3377 41.038326 154.917572 43.018234 203.982727 43.054806 114.976524 45.033958 587.760681 53.038345 243.899231 57.033375 1095.843872 67.028809 380.815643 69.033424 477.487488 71.013054 344.653473 71.048904 157.315857 73.027969 1493.476562 77.01564 98.230759 78.033859 312.123077 80.04953 262.720001 81.033615 659.801086 82.04406 113.949806 87.044212 342.626312 89.023193 225.24823 93.045006 232.198166 96.044022 344.358246 97.029564 349.278503 98.060448 123.994362 99.043976 869.202759 103.036865 117.082428 107.060394 276.413422 108.055832 126.966797 110.059418 99.67688 114.054436 100.009621 119.060326 466.23761 120.054085 251.021713 121.041702 108.558212 125.016777 177.199753 126.012047 135.016815 127.035248 6678.681152 127.046921 272.740845 133.044708 3767.234131 133.053909 157.720673 136.066147 94.656418 139.008011 112.494621 141.022125 356.675812 147.056183 101.276215 148.074356 98.694725 151.03511 1245.89209 152.028 187.00769 153.022293 447.814148 153.050858 7170.167969 155.037659 250.99437 158.072296 113.042999 165.035919 96.370926 165.050827 211.683304 166.030807 383.761505 167.035767 428.267944 168.061691 806.851135 180.063095 152.973358 183.069977 364.915558 185.061142 97.341583 192.060745 119.786018 193.056091 211.767059 195.068741 319.060181 197.0905 148.415176 208.076477 385.708832 209.046082 99.611465 217.056961 442.14212 219.07515 618.686707 221.050949 137.410614 224.071869 94.799698 233.050751 253.983276 233.08577 103.697624 234.083694 588.596497 245.088089 173.644608 249.029373 139.958969 251.095764 128.80481 259.079773 166.517105 261.085236 127.597801 263.094971 108.643852 266.05246 155.309479 275.03006 150.37207 275.095642 471.665039 276.04657 157.482224 277.045258 160.909576 293.066864 1445.634766 295.081787 847.091675 297.087311 217.193817 305.065125 126.547714 307.080536 119.703224 307.122131 143.297836 308.101837 106.500031 313.087097 169.282364 313.096436 239.073761 314.108704 281.399994 318.089935 177.089203 319.081421 257.004517 320.103729 206.526779 329.065002 210.189072 331.079681 161.725891 333.101227 181.751678 335.07724 157.863556 335.113708 1621.059082 337.089966 100.041748 337.128967 785.745483 343.13678 98.318481 345.092316 94.260887 345.100525 313.969421 347.07309 285.426147 349.094208 220.885406 355.147461 121.405746 361.128357 625.314514 363.118927 959.42572 363.145752 1037.569946 365.088135 119.297691 367.143188 104.533752 373.092804 1165.087036 373.128937 207.195343 375.143372 248.733093 377.126312 139.755753 377.158234 279.956268 387.14389 389.908203 389.126282 387.400177 391.105743 472.615845 391.138214 361.029419 394.157166 112.955574 397.131042 123.598076 407.133575 215.266006 415.140991 1297.581787 417.125061 133.769882 433.148376 496.023499 435.131775 590.23114 453.140381 1377.224976 461.155853 197.288208 477.174469 246.224503 495.172852 657.0755 495.188263 2576.875488 523.194397 5008.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016267297 PEPMASS=435.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY-2300559 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O INCHI=InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31) INCHIAUX=DWQVYDLTPMGYNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267297 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267297 SCANS=3378 65.0392 478.842224 91.053757 372.915222 105.033165 593.23645 121.028633 1095.111816 133.028702 123.944756 139.038055 132.257385 149.023193 7265.25 149.03273 234.581741 152.059647 60.242313 165.069809 310.239563 167.087509 112.808662 177.056107 110.829262 178.071442 33.922413 178.078369 616.223267 193.082977 86.482323 206.071442 126.551285 223.07518 482.041138 223.110352 110.106087 224.083008 4203.378418 225.080704 45.349232 241.084213 264.780792 329.153259 36.565472 357.147034 293.297394 374.110077 153.325882 375.159912 372.376587 399.152557 82.16011 435.271515 26.848181 END IONS BEGIN IONS TITLE=CCMSLIB00016267298 PEPMASS=411.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mapinastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21 INCHI=InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3 INCHIAUX=CXFNDBLYDZRFQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267298 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267298 SCANS=3379 24.066179 42.340973 27.381321 84.96167 34.501282 94.25444 39.011063 200.523102 41.027653 246.199524 42.022842 1344.212891 43.043976 207.062424 44.039215 293.902405 45.023659 578.072327 55.046871 4932.268066 56.042244 3115.455566 58.058403 2388.485596 67.036057 187.1371 67.049164 382.674438 68.044304 599.07312 69.039223 860.907104 69.065315 232.972672 70.049538 52.731335 70.060188 24728.826172 70.066063 332.481903 70.072952 121.4664 70.911827 29.239037 71.044357 112.453972 71.056404 141.8629 72.076378 150.23468 77.0336 105.258789 79.049683 246.907944 81.041298 3679.255615 81.05407 196.220459 81.06649 1063.43457 82.062218 2416.533203 83.056641 870.486267 84.077507 1266.143799 85.07341 2018.927246 86.093704 461.143799 91.05146 4753.427246 91.060928 162.985779 92.047165 2147.546875 94.063545 628.476868 96.066124 194.239029 96.078369 3030.530518 97.074242 4852.10791 98.081802 15895.862305 98.093872 3063.426758 98.100449 148.752274 99.065193 42.141445 99.082008 229.271835 99.099365 142.086533 100.085899 110.507706 104.047363 169.746735 106.063049 68.575661 108.078888 1118.393921 108.095695 84.390358 109.074326 471.510864 110.066467 51.853024 110.094925 19010.386719 110.165993 97.278542 111.09066 3248.732178 112.111824 210.839981 116.052551 26.741209 117.056 608.25116 118.052391 442.355591 118.063904 21703.330078 118.07711 125.926514 118.165184 31.282892 119.05864 1561.594482 119.075607 129.258789 122.094261 486.128998 123.090836 35761.757812 123.10379 257.695984 124.110916 499.055145 124.79995 28.121693 131.059784 2182.916748 132.067688 12937.618164 132.077362 124.108078 133.062363 167.194382 135.092392 152.244568 137.106018 282.030823 138.114471 1830.130859 141.13855 1802.490479 144.067017 198.156845 145.074631 365.137085 146.082626 637.661926 149.107285 76.966019 151.12323 177.014221 152.130859 165.452789 153.102951 55.15567 153.124603 113.824577 153.138626 94886.5625 153.153625 893.753174 153.290771 35.731335 153.309021 45.922165 153.32338 41.595417 153.43692 40.22916 153.498199 71.12178 154.280396 32.546032 154.451782 42.214935 159.091721 23959.191406 159.104095 397.96402 160.085648 26.478071 166.134201 182.62822 174.113556 180.847504 175.086807 1041.506958 175.122131 260.483612 188.941559 37.775188 191.118393 1526.12207 191.129959 125.322403 203.093201 76.400238 203.106628 73.077835 203.117905 26737.583984 203.133087 184.429871 204.427673 32.478073 205.143875 248.738037 206.152267 630.122192 221.1763 46588.648438 221.193207 222.579437 221.618317 37.019753 222.114838 56.340973 246.160141 1179.736816 272.176147 208.601791 274.189453 667.545227 286.192505 83.906761 343.250397 2246.62915 344.246368 168.253265 409.27356 120.453972 411.287201 11010.006836 411.308838 121.357445 END IONS BEGIN IONS TITLE=CCMSLIB00016267299 PEPMASS=360.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=153436-54-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1 INCHI=InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20) INCHIAUX=LSPANGZZENHZNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267299 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267299 SCANS=3380 77.035469 125.526314 118.051559 52.722988 135.055511 73.519691 154.950516 16.931929 162.043198 82.753601 175.052536 124.443413 178.061218 60.289574 190.060577 121.113518 207.079422 79.792542 208.085907 38.220432 219.079239 120.040443 222.101318 34.539764 235.10878 205.707275 236.08522 48.065155 237.085983 184.493942 248.078735 47.88855 252.112381 198.154373 264.076569 18.385689 265.085419 153.955505 266.098358 65.867645 280.107819 700.691101 281.125031 46.556652 281.139221 64.884811 287.99411 45.349228 299.007446 345.26593 301.984375 68.077461 315.000916 752.503845 316.006958 1211.412476 316.994202 73.278419 327.993073 58.904026 344.001984 4996.234863 344.034241 31.872662 344.996704 80.35363 346.00119 1936.948486 346.545715 27.450911 359.996033 17.705389 360.033875 16681.798828 360.062286 123.430336 362.032166 6702.719727 END IONS BEGIN IONS TITLE=CCMSLIB00016267300 PEPMASS=292.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=terbinafine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3 INCHIAUX=DOMXUEMWDBAQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267300 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267300 SCANS=3381 77.034775 7863.724121 79.050598 2624.889893 91.051712 5728.476562 93.067566 2552.813965 115.053123 19412.660156 141.069748 69315.351562 142.389893 27.000265 END IONS BEGIN IONS TITLE=CCMSLIB00016267301 PEPMASS=350.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abiraterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cnccc3)=CCC12 INCHI=InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3 INCHIAUX=GZOSMCIZMLWJML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267301 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267301 SCANS=3382 55.008896 28.235228 67.049019 57.353889 79.038841 50.816418 91.051765 72.109718 93.054855 40.549259 105.068321 31.877811 106.063812 22.780582 107.072594 26.666065 107.083809 28.828104 117.068939 22.271725 119.072159 30.564796 119.084557 22.223526 129.070175 57.176094 132.079407 18.455818 142.088516 13.015126 143.072601 158.220978 153.069656 41.660011 156.080063 582.281799 157.091629 27.298632 158.095764 307.939758 168.082611 57.465797 170.096619 235.127197 172.112778 44.538593 291.201416 12.82283 302.19342 16.541954 316.200043 33.195572 320.193542 16.213558 320.20752 37.214607 334.215912 26.126534 334.220612 27.198372 335.22345 49.942493 350.225861 32.662918 350.247681 7228.978027 350.266449 110.528069 350.28479 23.387751 351.237946 50.252064 351.276184 47.485714 END IONS BEGIN IONS TITLE=CCMSLIB00016267302 PEPMASS=383.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alpiropride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)NC)c(N)cc1OC INCHI=InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22) INCHIAUX=QRQMZZNDJGHPHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267302 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267302 SCANS=3383 39.011497 1331.062866 41.027584 1150.913086 42.023785 406.487915 55.033009 120.796043 55.046875 2366.075195 56.041458 191.669098 65.033005 1925.567993 67.04911 411.231293 68.044495 894.252258 69.028732 90.632828 69.064911 325.646484 70.060379 5026.954102 77.023056 1017.893005 79.050247 436.026367 80.045822 1122.444458 81.054314 101.915688 82.061935 4854.597656 82.990433 94.560295 84.078018 2088.849121 86.988594 107.30735 90.030518 376.652863 91.038986 214.523178 92.047218 3586.863281 93.017059 85.446068 93.05513 961.051575 94.062752 1767.978638 95.033669 205.374466 96.078651 4334.858887 98.000923 138.053467 98.987244 124.626472 100.018486 120.76519 100.072784 103.475975 105.019562 905.41803 106.003288 1337.918091 106.027702 292.043579 107.034615 1287.787964 109.086998 124.30735 110.004272 818.528748 110.02198 548.894958 110.058678 126.241165 110.09565 2565.055664 111.983406 282.302887 112.991318 353.405334 116.015976 179.681824 120.007652 376.562164 120.043488 1802.098755 121.010468 1589.444702 121.051102 3472.991455 121.060951 108.163216 122.095184 461.617523 123.945587 109.674515 124.111366 36821.945312 124.12455 184.257324 125.070297 782.142517 125.999756 744.690979 128.015762 436.284729 132.006439 131.354446 133.015228 20555.431641 133.028503 626.846924 134.057724 159.56665 135.030273 1349.012573 135.045883 133.692657 136.038803 2278.071045 136.064102 212.211258 137.068481 130.776962 138.00116 418.340698 138.05481 392.771545 141.138428 1142.879639 143.004456 175.910263 148.039017 18697.951172 149.015884 1453.899414 149.04689 20910.080078 149.063736 264.248474 149.074371 185.253891 150.044098 469.049286 151.025009 1480.70752 152.985962 159.216675 153.995193 444.30896 164.035202 98.747055 165.04184 175.644608 166.050095 7307.751465 166.075745 44.319122 167.117462 1355.960449 168.010956 148.560287 168.982895 1286.418213 169.005188 94.145081 186.02594 123.066177 196.005417 1071.265869 196.977432 510.189728 207.018478 109.43335 212.00116 35858.089844 212.013077 217.52626 212.019485 318.003082 214.000107 848.068909 214.01709 2763.577393 228.021225 64.638245 242.934708 70.524025 242.946167 123.42157 242.96907 87.613808 243.030075 256.687225 243.043839 244275.375 243.062515 13995.995117 243.180008 104.03627 243.495758 424.965607 243.505783 792.073486 244.065353 38.915684 244.343826 42.475979 244.639191 48.446068 244.675369 43.343616 245.039154 3193.374023 383.174622 10835.536133 END IONS BEGIN IONS TITLE=CCMSLIB00016267303 PEPMASS=358.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=90450-01-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1 INCHI=InChI=1S/C18H16ClN3O3/c19-11-2-1-3-12-14(11)17(23)21-7-6-13(21)16-15(20-9-22(12)16)18(24)25-8-10-4-5-10/h1-3,9-10,13H,4-8H2 INCHIAUX=HFTSPQUXYIMHAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267303 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267303 SCANS=3384 39.012093 52.626415 53.030388 284.128876 54.026405 251.531631 55.046913 4916.130859 55.055828 156.930695 78.027596 49.818581 80.045349 55.437778 105.0448 111.169182 106.037415 42.146313 138.990311 49.199585 140.048492 205.020767 145.039642 39.114616 147.995956 323.559845 149.016037 92.408775 154.007095 58.3643 162.013489 59.041618 163.991592 322.921112 167.059158 153.164673 174.007431 49.822762 175.004089 158.043442 175.989761 106.668037 178.007248 159.32283 181.016785 328.945862 188.030197 72.794563 195.056152 67.385765 203.000671 143.095901 203.039642 242.788116 205.016083 204.532867 207.033142 148.80867 217.016815 328.10791 219.032227 266.915924 221.015488 65.529686 229.015366 130.463898 230.995895 3311.681641 231.032074 639.34436 232.993591 362.616547 233.012115 1238.291138 233.028458 161.226761 244.021194 49.806858 249.000549 27.176331 249.005203 468.283966 257.012787 197.704529 258.006958 1158.880493 258.043823 891.630493 259.024078 242.540741 260.002228 125.801788 260.056946 243.921249 275.018372 66.540184 276.0224 135.748047 285.96936 37.503174 286.024017 59.548542 286.03772 10203.476562 286.067627 43.911518 288.048431 81.700798 304.047974 1628.105469 358.096649 187.888611 END IONS BEGIN IONS TITLE=CCMSLIB00016267304 PEPMASS=538.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-351647 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1 INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37) INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267304 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267304 SCANS=3385 153.070312 206.981964 181.064728 5340.804688 181.900269 11.929538 334.063538 1000.66748 END IONS BEGIN IONS TITLE=CCMSLIB00016267305 PEPMASS=367.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SYM2206 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3 INCHI=InChI=1S/C20H22N4O3/c1-3-8-22-20(25)24-12(2)15-9-17-18(27-11-26-17)10-16(15)19(23-24)13-4-6-14(21)7-5-13/h4-7,9-10,12H,3,8,11,21H2,1-2H3,(H,22,25) INCHIAUX=OFUDZKKOKPGXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267305 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267305 SCANS=3386 65.03447 88.22924 80.045776 176.609467 89.037315 87.509796 91.039482 247.376022 91.052536 237.516998 93.054489 1132.122681 106.049492 169.054733 107.058662 1595.803467 116.048393 153.227753 119.059105 370.535309 144.052704 72.491119 147.044144 59.000504 172.038406 107.97374 174.055328 845.08905 192.082184 43.579372 194.095505 104.458076 207.078354 149.741623 207.090927 61.653934 210.077942 81.200386 235.073349 133.984436 235.086243 127.728455 238.085556 350.485352 250.086517 119.286263 250.097183 141.310623 264.077332 239.637039 265.096558 1575.74939 266.104248 350.61734 280.106873 248.001007 282.123474 3486.334961 290.09021 116.359932 292.06958 198.485794 293.079193 9187.8125 308.102692 12014.65625 308.116699 93.059715 308.169067 51.303116 309.12558 100.279343 367.176178 1003.00061 END IONS BEGIN IONS TITLE=CCMSLIB00016267306 PEPMASS=405.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-114271 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1 INCHI=InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25) INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267306 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267306 SCANS=3387 55.018829 94.825874 59.011749 118.427719 65.038818 130.267563 67.041489 486.638062 67.791908 12.2995 77.038803 238.191437 79.054237 493.809357 91.053993 14820.74707 91.066071 124.518738 92.068581 71.380211 93.070457 148.974686 95.049095 102.082184 100.021683 484.460754 103.054153 223.214142 105.033615 379.527924 105.069389 1014.22113 107.049026 15020.632812 107.05925 99.726944 108.059883 161.031784 115.053917 7451.54248 115.065819 205.468826 116.046982 51.864845 117.069656 8691.300781 117.081291 72.094444 118.593018 26.934868 119.050125 372.778107 119.085342 9991.959961 119.098373 78.62075 120.099472 191.08168 128.062622 167.122803 129.070007 525.041443 132.056107 477.121857 133.063629 822.14801 135.080276 3229.993408 136.037003 230.609543 145.063187 196.818695 145.075912 3854.392334 145.088257 114.359787 146.088181 115.972893 147.042709 94.282349 147.08017 20310.146484 147.092316 110.340912 148.055801 22.99577 148.205887 17.371035 148.443008 26.165373 165.054718 15763.772461 165.064789 198.135742 166.170578 52.361748 180.009048 91.702972 192.934326 16.449837 193.08606 32879.980469 193.102005 121.410912 195.020233 1287.216187 213.030121 180.48288 221.098343 73.399673 239.04538 93.381088 405.107574 1606.436035 END IONS BEGIN IONS TITLE=CCMSLIB00016267307 PEPMASS=290.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NSC319947 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(-c2cc(N=[N+]=[N-])c(Cl)cc2)c(N)nc(N)n1 INCHI=InChI=1S/C12H12ClN7/c1-2-8-10(11(14)18-12(15)17-8)6-3-4-7(13)9(5-6)19-20-16/h3-5H,2H2,1H3,(H4,14,15,17,18) INCHIAUX=CTABHCUZJBWUKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267307 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267307 SCANS=3388 22.275278 90.0 43.029522 412.0 44.014874 86.0 57.045528 125.0 64.018761 121.0 67.03038 99.0 68.044884 62.0 68.050072 201.0 69.151878 30.0 71.338257 118.0 80.048431 113.0 89.039215 137.0 92.059555 97.0 95.049095 138.0 99.994843 108.0 103.028244 119.0 103.039398 78.0 103.053749 84.0 104.04464 119.0 107.047379 132.0 110.058228 128.0 115.007919 150.0 115.060135 104.0 116.048332 342.0 118.042618 70.0 118.059677 90.0 119.060432 285.0 121.087448 91.0 123.067429 84.0 126.033119 104.0 128.035202 134.0 128.048645 259.0 128.058304 67.0 131.047226 92.0 132.064072 254.0 133.075897 199.0 137.083588 220.0 137.465271 62.0 138.007187 69.0 140.048492 1194.370361 141.043579 216.0 142.062485 105.0 143.060242 332.0 143.950058 33.0 144.050842 162.669693 144.05542 810.330322 145.075333 95.0 148.075104 263.0 149.082581 528.797974 153.045792 128.0 154.03833 102.0 155.059143 287.0 156.057434 525.115845 156.068329 110.0 157.072601 179.0 157.078506 84.0 159.092758 73.0 161.081863 2091.604004 164.013412 76.0 165.042404 431.0 166.030991 66.0 167.060318 622.0 168.058853 196.0 170.072311 765.632202 171.01178 98.0 171.064087 274.0 172.071793 594.0 172.687729 27.0 174.009079 70.0 175.097931 2478.0 178.032211 201.0 178.041092 79.0 179.026505 189.0 182.059937 109.0 182.072235 290.503815 184.073364 184.0 184.087555 836.0 185.096558 244.0 186.078049 874.0 186.091064 639.0 187.061172 133.0 187.097717 1573.60022 187.108429 77.0 187.116592 38.0 187.426529 28.0 187.830978 29.0 189.008087 117.0 191.025146 374.0 192.054489 354.0 192.943054 48.0 193.065247 81.0 193.349045 41.0 195.066681 431.8255 199.08609 262.0 199.097931 708.0 200.000656 97.0 201.021454 114.0 201.110535 43.0 201.117218 95.0 203.038574 251.0 204.028473 158.0 206.03772 207.768158 206.083267 164.0 207.234756 114.0 208.074417 107.0 209.08017 306.945496 209.085419 431.900848 210.063751 150.0 210.073212 113.0 212.092377 3008.126953 213.164093 58.0 216.021133 138.0 216.737793 37.0 217.036179 72.0 218.048187 443.285706 220.062042 197.0 221.05751 69.0 224.091858 73.0 225.920044 75.0 226.108673 6056.995117 226.125473 86.0 227.078262 33.0 227.618195 47.0 228.108948 98.0 229.023117 107.0 230.177338 60.0 232.027725 59.0 233.045837 1684.852783 235.073593 100.0 236.252594 76.0 244.050568 106.0 245.050186 106.0 245.060028 294.0 246.054184 2244.767822 247.061371 3164.701172 247.230881 29.0 247.984665 37.0 248.053925 117.0 248.868408 38.0 260.059265 103.0 261.07843 96.0 261.08606 79.0 262.085693 1620.059814 262.097046 67.0 262.325958 62.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267308 PEPMASS=462.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-548 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc3ccccc3cc2)c1=O INCHI=InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33) INCHIAUX=RQVKVJIRFKVPBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267308 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267308 SCANS=3389 57.044525 131.443451 65.039429 30.423391 69.044678 240.716415 79.041862 28.099358 83.023727 65.368179 91.054054 3449.38208 105.070007 20.914818 115.053589 574.37854 117.069862 2004.103882 130.065598 31.819944 132.080139 32.179829 134.09549 79.0364 153.068359 25.988548 162.090149 22.335787 173.081711 35.37133 173.106583 75.704796 190.131546 24.467482 206.059616 19.132805 216.080521 43.771591 218.090225 17.24707 218.098236 33.800827 230.097824 32.822075 243.083008 12.993379 243.092957 145.331253 245.108078 263.859619 257.108978 24.148279 273.101349 201.185593 298.100067 46.103394 300.140045 31.716536 312.106781 39.610813 312.113312 149.289108 327.123474 21.179382 328.132996 30.172192 329.139771 2019.56665 329.16275 15.051036 330.135529 35.657185 341.140228 411.207031 342.149292 47.935276 353.141052 80.857727 367.155029 39.714375 403.193085 25.17363 445.202606 2570.227539 445.222107 25.870695 446.233673 34.84647 462.210754 43.706459 462.23053 1121.619873 463.224945 17.583038 END IONS BEGIN IONS TITLE=CCMSLIB00016267309 PEPMASS=262.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Setiptiline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21 INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3 INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267309 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267309 SCANS=3390 42.034199 263.107452 44.049522 9663.983398 44.057293 67.472168 44.515083 18.653698 44.574196 23.141567 45.045101 37.779793 91.054565 88.048027 178.076874 51.524513 191.085815 118.133545 204.093933 158.807037 219.115997 181.581863 262.158997 66.119209 END IONS BEGIN IONS TITLE=CCMSLIB00016267310 PEPMASS=427.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=103417-69-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3 INCHIAUX=BFLKGKGRZKABHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267310 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267310 SCANS=3391 42.036198 57.790005 69.044594 8447.374023 69.052025 132.616562 69.058411 35.953018 69.425903 13.348254 79.018532 53.207893 93.052948 55.129574 93.058601 90.55735 120.044693 247.964767 120.056648 50.508102 140.060547 193.164856 148.038971 1473.501099 151.061646 247.910172 153.069046 202.059784 156.056564 88.678123 166.063263 107.109894 167.073135 225.228455 168.054993 71.938217 168.079819 229.126038 176.02243 35.199924 176.034149 3195.224609 177.029327 27.874268 178.051636 123.00502 178.064758 64.622002 179.072861 465.473877 180.057632 98.430016 180.065109 193.329071 180.080536 780.950134 181.081055 36.432137 185.085876 36.150856 192.067047 66.30024 194.061035 47.591419 194.089111 75.942993 196.074982 110.438438 197.083206 181.087601 207.067535 485.519501 208.060516 16215.286133 208.07637 347.545807 208.167542 16.585773 208.800919 14.8592 208.932922 15.468016 209.032578 21.940054 209.084534 991.070068 209.104324 106.445953 211.578705 11.079181 214.08551 32.13559 222.058838 45.326527 223.058563 70.7033 223.065079 81.96563 224.067841 110.51693 224.174942 21.795374 225.067078 37.034008 225.07785 429.826233 235.062012 645.367249 235.0728 28.291996 237.08046 121.030724 238.072098 214.026871 238.083755 45.600742 239.09491 361.986115 240.066895 50.334312 240.100815 364.734985 251.057663 539.098145 253.060135 101.430237 253.073486 837.808838 253.096329 207.111221 254.068344 185.561172 255.07785 486.801971 257.057281 40.639004 267.090729 119.783035 268.085052 32.402935 269.070038 42.174278 269.092224 356.104889 270.092072 85.124649 271.071075 200.579254 281.055267 724.965271 281.070038 38.399803 282.10199 39.695461 283.105988 40.418655 285.0867 1125.781494 286.098022 213.541611 287.104248 334.794617 298.895111 27.447641 299.009888 53.385197 299.066437 25117.435547 299.08609 52.090401 299.62326 13.79138 301.078186 130.351929 302.249756 21.907984 313.082123 4616.851074 313.098114 44.591167 315.136963 68.97509 327.096802 1112.512573 331.09256 3319.772217 331.132507 37.921207 359.124817 1407.81665 381.119873 149.923813 427.161499 238.333466 END IONS BEGIN IONS TITLE=CCMSLIB00016267311 PEPMASS=281.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEVOSIMENDAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 INCHI=InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21) INCHIAUX=WHXMKTBCFHIYNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267311 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267311 SCANS=3392 64.031013 104.369438 107.058891 111.547211 146.0849 107.485596 158.084549 121.64901 175.105118 156.905624 203.106064 560.844177 END IONS BEGIN IONS TITLE=CCMSLIB00016267312 PEPMASS=328.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azaperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267312 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267312 SCANS=3394 51.022686 149.991394 65.037979 33.968193 74.014999 125.53521 75.022148 440.743561 77.042862 25.25568 78.033615 6168.068848 78.04454 63.978016 80.049065 247.234085 81.056572 114.567696 92.049767 131.791962 93.032646 102.505112 93.056953 61.560116 94.065178 1285.059326 95.029068 7078.476074 95.041481 141.324356 95.060219 478.910553 96.043785 592.943237 104.049973 314.423218 105.044327 408.714783 105.055405 21.908913 106.063774 30.549517 107.059235 110.820015 108.064163 68.790665 109.044563 698.837036 113.039528 1372.573364 113.048645 79.504128 119.059998 1259.539185 120.079224 39.445347 120.877708 36.027699 120.99131 15.529421 121.012955 23.226692 121.021011 44.413395 121.04718 26.620167 121.05394 18.717968 121.064537 16.613417 121.075706 32231.90625 121.087402 176.600876 121.095985 59.248245 121.730522 11.277575 121.896317 12.435505 122.09095 62.100105 122.125435 16.883728 122.824326 51.542015 122.95433 51.229012 122.973457 54.698608 122.978844 73.307846 122.999138 124.395622 123.007225 25.368002 123.023933 77195.351562 123.036201 3662.363525 123.04258 22.045851 123.111763 23.321369 123.15979 31.360672 123.189949 11.832008 123.345886 65.937805 123.351982 83.650055 123.521378 11.214744 123.54335 17.940199 123.582497 13.611892 123.663788 39.546165 123.68573 16.130804 123.699997 11.029041 123.715637 36.083004 123.728447 14.044301 123.834343 12.781077 123.859589 41.75985 123.868462 16.341627 123.971954 17.605331 124.011139 13.216222 124.044853 54.386971 124.052658 45.862549 124.108658 10.911034 124.130287 12.216553 124.138412 19.423445 124.203529 25.871548 124.266434 11.862657 124.299889 22.450235 124.616959 14.986591 125.052216 17.54303 130.065094 115.335304 131.060486 198.300003 132.067184 632.965454 133.061401 32.428612 134.083878 66.012566 135.092773 63.611397 145.074142 93.847878 146.053101 10.64801 147.058807 67.295357 147.091553 5929.390625 147.112 46.538628 147.119675 23.000799 148.062836 26.02379 148.087555 70.728195 148.103363 81.92421 149.107254 1284.997559 161.095261 67.598656 164.120438 136.508698 164.956726 11.999705 165.070908 30760.318359 165.088776 107.062508 165.137192 14.116289 165.17807 22.513876 165.339264 22.389315 165.834442 12.618447 166.054672 21.365326 166.207581 13.589654 166.254272 12.581091 166.915497 16.23176 208.108688 72.370705 234.125031 39.189995 310.169861 62.021965 311.17395 52.281212 328.18161 1037.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016267313 PEPMASS=344.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dibucaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1nc2ccccc2c(C(=O)NCCN(CC)CC)c1 INCHI=InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24) INCHIAUX=PUFQVTATUTYEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267313 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267313 SCANS=3395 37.006908 64.271355 39.022461 129.393097 41.038757 370.345276 44.049553 421.290009 45.033852 342.300629 55.054878 109.676552 57.069893 2225.800537 57.074963 104.823196 70.028397 114.61792 70.065201 72.384148 72.080963 975.342163 74.096451 1293.262451 86.09626 182.455017 89.038055 506.769775 100.111954 2681.553223 116.049202 23643.628906 116.056602 85.144058 116.061806 163.032242 116.06916 18.856291 116.844421 21.778381 116.885956 34.427109 118.063644 40.557663 118.068359 36.519127 128.049255 652.355713 130.065216 199.873413 131.075272 22.600872 132.043625 202.497116 132.081268 73.53521 142.064621 167.633759 143.059982 218.081619 144.044495 11437.861328 144.082855 113.374397 145.229523 19.268221 145.73201 10.855803 146.059662 496.885803 152.047058 93.725853 153.044571 353.870117 156.044266 121.47126 156.079773 62.191593 157.050705 60.137447 157.087616 206.809402 158.060135 351.477081 160.074493 109.455292 167.073349 84.177345 168.069031 54.862289 170.05983 143.702499 171.055603 1677.312622 172.039413 5623.887207 172.054245 90.745102 172.074265 136.373535 172.111282 179.106873 182.095932 124.72982 183.104416 40.456364 186.079681 52.607117 187.085602 324.345764 189.450989 15.172383 199.089645 53.564323 200.107239 418.639618 202.123352 161.453186 214.845917 14.935469 215.081604 19203.810547 215.092316 72.324295 215.100189 26.689064 217.105515 27.350304 217.350235 10.478907 225.136963 47.151329 227.086151 30.654686 227.119507 727.230591 228.101822 2520.054443 228.112259 20.497099 228.13504 19.332575 229.092041 33.277744 229.101852 122.617027 243.141129 23.886023 244.147949 69.468315 253.13298 308.532043 270.853973 29.554646 271.127228 147.477661 271.144348 32217.431641 271.164276 169.083191 271.272858 15.267535 272.057465 14.793912 272.174835 35.299137 272.466919 17.087959 272.503845 25.195921 272.583588 11.442751 272.926605 17.257574 344.22995 302.484802 344.235718 153.638153 END IONS BEGIN IONS TITLE=CCMSLIB00016267314 PEPMASS=553.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-97M3221V6B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3 INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267314 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267314 SCANS=3396 43.018108 92.941696 55.054726 104.366547 57.033588 1161.299438 67.054901 203.443893 69.033813 124.995369 69.069504 168.094559 73.010155 168.186905 73.044998 67.695694 77.038872 406.90863 79.054497 375.704987 81.069832 211.506866 83.048019 68.087975 85.028427 388.522339 91.053795 711.232056 93.070007 659.174255 95.084839 465.171356 97.064903 112.410057 103.054024 169.299759 105.070023 742.798279 105.080536 62.837322 107.049194 242.023529 107.085304 3135.209229 109.0644 207.619125 109.100975 660.284119 113.07695 103.550957 115.053986 141.65863 117.000458 82.679955 117.069633 346.031891 119.085266 578.880554 121.064713 7391.262695 121.100662 114.039864 122.074295 76.759674 123.061852 160.202118 125.038994 156.702576 125.060326 158.428467 125.075409 129.56929 129.069489 285.805023 130.079086 70.454369 131.049301 75.640457 131.085632 527.363403 133.06456 960.100037 133.100052 151.80217 135.05928 64.752846 135.08017 2223.07373 137.076828 118.89563 139.055496 728.787659 141.069992 211.788116 143.085175 346.469788 144.993912 157.39827 145.064789 693.335754 145.100296 54.223137 147.080551 450.815094 150.050858 77.932945 151.055786 180.646774 151.09137 934.334839 153.071152 83.159241 155.086349 229.344177 157.065323 288.866119 157.100967 339.418701 159.0802 1326.484375 160.085922 185.030182 161.058319 93.389458 161.076096 181.182907 163.055374 51.987053 165.071136 151.150452 167.086716 105.654579 169.064606 591.533447 169.102203 162.453125 171.080109 2127.226318 172.066437 63.83617 172.081085 106.201698 173.061691 211.734558 173.09671 575.475281 175.090866 123.359764 177.071518 266.956421 177.08844 79.153114 177.105713 113.160095 179.086243 2874.162598 181.082962 163.773346 183.082153 93.854408 185.059509 1380.954956 185.096985 356.562286 187.074997 411.808777 187.091476 220.727463 189.071594 236.427841 191.085693 124.280472 195.080826 154.467453 197.095306 151.124634 199.107239 88.901535 203.087967 136.214417 205.065887 1682.317139 205.103134 444.84848 207.092422 53.557003 209.094604 314.922577 210.105515 103.602371 213.090729 94.695793 213.108536 173.675491 219.081635 136.746429 221.094299 148.186951 223.111969 300.261505 231.07962 63.523228 232.125015 165.56633 233.096802 120.592239 235.077591 63.578453 235.115005 74.458565 237.089737 158.70787 237.127121 238.344238 242.111389 85.277214 245.093063 84.268074 245.098282 314.668365 247.147263 582.694275 249.127274 745.416809 251.109329 147.089432 251.143738 878.518311 253.102524 64.380981 253.123276 116.336212 257.131866 312.153107 260.119934 930.343872 261.119476 97.69735 264.112183 38.378323 265.158386 3331.280273 266.155365 155.156342 275.142853 7031.893555 275.161896 81.974022 277.160767 77.290024 278.13031 187.523132 280.12442 130.046753 284.178375 64.012627 285.127869 44.864124 285.165741 155.665176 293.153931 6014.765137 293.176056 38.839096 295.149078 2594.485107 295.169189 73.828941 303.137756 598.077332 307.113739 151.116241 311.164032 175.440567 311.174774 88.662437 313.159424 2220.021729 313.172882 103.654915 314.16925 198.506516 321.143677 100.437592 321.148254 241.588455 323.142517 519.680176 333.168121 180.954254 341.154358 223.155258 343.149078 73.406021 346.141205 65.069481 361.160522 293.868896 411.162781 73.02272 END IONS BEGIN IONS TITLE=CCMSLIB00016267315 PEPMASS=575.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-97M3221V6B [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3 INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267315 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267315 SCANS=3397 43.017159 71.081551 109.100418 45.566559 121.06459 109.495255 140.999039 404.776825 169.064133 49.472591 253.124268 45.72308 275.142853 78.339424 293.155609 53.117157 457.181305 378.933472 481.144531 338.388245 501.151794 164.630203 555.18396 101.754189 575.188171 2326.424805 577.38623 86.499458 END IONS BEGIN IONS TITLE=CCMSLIB00016267317 PEPMASS=286.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butinazocine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCCN1CCC2(O)c3c(ccc(O)c3)CC1C2(C)C INCHI=InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3 INCHIAUX=YEFFVIUQXXNVGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267317 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267317 SCANS=3399 37.000431 53.442558 41.020321 415.74826 43.01255 242.138107 51.019035 155.933655 53.034554 5152.827148 53.042107 146.357742 54.029224 532.432922 55.050316 3071.747559 65.035835 2032.789917 67.03891 16370.413086 67.050056 301.274414 67.43737 11.76012 67.859116 13.964067 68.084625 20.896767 77.036194 66.532944 78.030251 122.27874 80.047569 3360.793213 82.063446 14606.578125 82.069725 374.493469 82.075089 131.8685 84.079796 87.673599 91.051483 183.038681 93.067841 103.242462 105.068527 417.961761 107.047966 1722.397461 108.079857 254.468491 115.052422 368.203491 117.069244 289.759277 121.063583 150.748322 128.06102 81.810104 129.069016 110.995987 132.080734 105.911232 133.064285 611.857178 141.068939 113.878227 144.058533 263.733063 145.064209 753.870728 147.043304 122.690918 147.080322 2003.061768 155.086136 294.610504 158.072037 601.799377 161.06044 422.825165 161.095154 562.870544 166.078217 111.652061 171.078934 117.184769 173.095947 860.466736 175.077057 218.127365 184.085327 228.191299 188.114822 107.478363 189.090698 262.590515 191.108795 228.967712 197.097702 26.693537 199.112961 406.844086 202.098907 76.617287 214.122681 1795.886108 217.122009 1254.4375 226.124451 168.521713 239.130417 88.545731 246.148193 1047.159058 253.146179 979.494995 268.169189 8001.611328 286.179779 14669.819336 287.193604 43.517494 288.022827 25.462437 END IONS BEGIN IONS TITLE=CCMSLIB00016267318 PEPMASS=303.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1642585 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ncc(-c2cnccc2)nc1Nc1cc2c(cc1)[nH]cc2 INCHI=InChI=1S/C17H14N6/c18-16-17(22-13-3-4-14-11(8-13)5-7-20-14)23-15(10-21-16)12-2-1-6-19-9-12/h1-10,20H,(H2,18,21)(H,22,23) INCHIAUX=KGSLNVDPBRJBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267318 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267318 SCANS=3400 80.047729 141.842758 90.032089 225.601898 91.052567 110.600121 92.047691 197.275009 104.048584 293.395752 106.063622 155.276779 116.048973 244.685532 117.044716 646.922424 117.057579 233.51825 118.052635 1110.617676 128.049683 286.965271 131.058884 378.787384 132.068054 1881.731689 144.056534 516.557129 146.071701 64.319199 155.062363 173.52002 159.066666 1832.608154 161.08252 296.683167 171.065231 196.51825 180.053085 119.919907 186.077057 1346.702759 276.124969 106.278557 286.109283 318.239685 303.135468 3645.200439 END IONS BEGIN IONS TITLE=CCMSLIB00016267319 PEPMASS=282.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=146798-66-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCCC(c2cc(S(C)(=O)=O)ccc2)C1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3 INCHIAUX=GZVBVBMMNFIXGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267319 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267319 SCANS=3401 37.000671 122.23642 39.016575 869.825073 41.033024 2137.794678 42.028236 127.549927 43.048897 2095.556641 44.044502 1741.644653 56.045723 1268.881714 58.061607 189.264847 63.020145 132.321701 65.035637 123.227013 66.043488 284.17511 67.052223 325.936127 69.054939 53.89241 70.062729 2967.999512 70.069466 41.791206 72.078545 10051.295898 72.087563 231.427872 77.036537 434.873077 78.044449 1410.859619 78.982841 170.398743 82.063171 152.656357 84.079338 556.219421 86.094963 328.568695 89.037521 2376.305664 90.045052 9077.857422 90.054909 123.769356 93.068306 84.984467 94.041229 122.551559 102.045784 167.165787 103.05426 579.796997 104.062027 993.024658 105.031364 151.680054 106.0411 278.61969 107.048157 1492.645508 112.11158 1194.810425 115.053688 3263.726074 116.06147 13220.584961 116.07576 83.294632 117.05687 90.140793 117.073929 155.864319 117.081093 80.346153 118.077515 318.470673 127.053703 458.124969 128.061401 4756.299805 129.069427 32990.46875 129.081909 361.400299 131.047745 167.277008 131.084763 511.176666 132.057266 127.776741 132.080093 334.059845 141.069839 234.234756 142.077576 150.566483 143.085434 4784.819824 144.093079 9598.782227 144.108612 84.094719 145.064514 511.288177 155.058838 290.83606 157.032547 239.424057 159.103226 283.158752 160.112167 382.853485 169.03186 18693.417969 169.044632 157.685028 169.156036 42.903244 171.023849 99.207054 174.128342 472.220612 184.051727 97.988968 203.167145 7759.555176 204.184326 77.60511 211.078415 252.58725 212.079453 75.819153 223.080734 946.127686 238.090881 584.855774 240.105621 18690.994141 240.120697 87.735779 281.690979 40.458958 282.124847 70.720383 282.152374 59815.6875 282.173798 438.093933 282.640625 17.100306 282.651184 35.89045 283.027374 29.445282 283.413696 30.418989 283.519043 33.01178 283.570831 22.227377 283.903046 39.413544 284.147156 524.949829 END IONS BEGIN IONS TITLE=CCMSLIB00016267320 PEPMASS=323.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4986215 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCOc1ccc(NC(=O)C(C)(N)CO)cc1 INCHI=InChI=1S/C18H30N2O3/c1-3-4-5-6-7-8-13-23-16-11-9-15(10-12-16)20-17(22)18(2,19)14-21/h9-12,21H,3-8,13-14,19H2,1-2H3,(H,20,22) INCHIAUX=GSVWARIQXOMRMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267320 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267320 SCANS=3402 41.033371 46.90802 56.045822 10425.274414 56.055019 54.460308 56.671421 20.893164 57.029865 3283.432617 57.066605 118.447922 58.061569 79.210533 65.03537 137.827637 71.082932 58.71891 74.057991 27923.125 74.067619 216.47139 74.130325 14.923337 74.718666 12.039263 75.055214 103.679138 85.027252 52.562473 92.049377 163.622437 93.032043 279.343597 108.043968 684.357056 110.059517 433.194519 133.051147 91.414307 134.057434 130.33638 138.055511 163.576111 148.074158 133.855026 161.048355 80.268982 164.072174 44.926254 176.070694 49.749168 222.184006 673.590454 232.172165 40.424942 278.212738 86.089096 END IONS BEGIN IONS TITLE=CCMSLIB00016267321 PEPMASS=483.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163306 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CN(CC(=O)Nc1c(C(=O)c2ccccc2)cc(Cl)cc1)CC(=O)OCC INCHI=InChI=1S/C23H25ClN2O6/c1-3-31-21(28)14-26(15-22(29)32-4-2)13-20(27)25-19-11-10-17(24)12-18(19)23(30)16-8-6-5-7-9-16/h5-12H,3-4,13-15H2,1-2H3,(H,25,27) INCHIAUX=YLCYNFLWKLAMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267321 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267321 SCANS=3403 130.085388 56.687454 152.068024 719.237854 168.027283 89.896484 196.057617 353.064606 202.10701 221.786026 210.074997 88.999084 212.089661 142.877029 214.039993 138.66745 224.055954 88.756317 224.089691 273.563721 254.036423 167.61731 256.03302 202.624893 310.056274 53.424774 315.051605 64.643852 397.089996 379.065155 427.068359 203.773346 437.084412 116.415535 455.09845 4348.930176 483.129364 16788.5625 483.163574 106.513794 483.22171 19.89506 484.164154 117.12886 484.54007 43.769657 END IONS BEGIN IONS TITLE=CCMSLIB00016267322 PEPMASS=461.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163306 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CN(CC(=O)Nc1c(C(=O)c2ccccc2)cc(Cl)cc1)CC(=O)OCC INCHI=InChI=1S/C23H25ClN2O6/c1-3-31-21(28)14-26(15-22(29)32-4-2)13-20(27)25-19-11-10-17(24)12-18(19)23(30)16-8-6-5-7-9-16/h5-12H,3-4,13-15H2,1-2H3,(H,25,27) INCHIAUX=YLCYNFLWKLAMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267322 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267322 SCANS=3404 31.397579 122.636276 39.016842 374.817627 39.740471 82.969276 41.032478 2127.927002 42.028278 2598.209473 44.044243 6601.810059 44.05109 153.749542 58.061569 14536.006836 58.069324 183.952011 58.835808 30.59309 59.045929 61958.941406 59.055054 688.171753 59.269131 160.817642 59.273666 57.865639 59.5532 42.493275 59.575504 20.974091 59.695347 18.424183 60.04118 3156.592041 72.042145 264.490448 72.078369 1702.125 74.057915 6367.804199 75.005928 164.775452 77.03672 510.022949 88.037964 9373.181641 88.043091 182.900177 88.050827 65.930908 88.074402 3660.826416 88.638107 38.069092 91.052849 5147.41748 102.053795 25118.841797 102.065628 236.622818 102.090324 11047.27832 102.102142 119.237999 102.782349 32.034546 102.794456 20.831091 105.032524 1500.053589 116.070282 20307.658203 116.083138 138.250458 116.106544 146.342636 118.049667 591.657043 128.067673 74.389633 129.985153 45.203453 130.053162 125.939545 130.075714 167.969284 130.086517 189489.609375 130.100113 3975.154297 130.408447 16.017273 130.41777 372.635284 130.42453 332.081543 130.629166 18.779272 130.638489 45.203453 130.70015 22.549908 130.766342 70.255272 130.784668 24.0 130.819504 61.801357 130.865784 63.255276 131.133652 51.670818 131.175079 26.787909 131.235886 29.255274 131.518524 22.948181 131.653656 13.008636 138.010315 143.943359 140.008224 126.649727 144.102386 2618.266602 146.045456 990.286804 146.080933 2022.545654 166.005432 4986.755371 166.018661 71.139175 168.003723 768.164917 174.076492 3968.125488 174.112579 23958.845703 174.12854 133.38887 174.750504 24.151636 175.517471 34.069092 179.98703 188.243378 202.107498 53604.691406 202.125153 541.923279 202.52034 24.779272 202.52948 16.619001 202.989731 11.805182 203.055084 19.220728 208.075378 627.76001 209.083237 475.576813 216.056213 362.390839 217.061569 56.329182 227.049835 142.546082 228.056183 242.77446 244.052399 18907.630859 245.073227 53.519184 246.049316 2623.420166 256.053467 653.641907 269.08493 330.43103 271.082489 88.237999 272.049347 630.740906 274.044678 38.077728 285.088318 81.948181 359.114227 101.008636 END IONS BEGIN IONS TITLE=CCMSLIB00016267323 PEPMASS=262.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HEXYLCAINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CNC1CCCCC1)OC(=O)c1ccccc1 INCHI=InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3 INCHIAUX=DKLKMKYDWHYZTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267323 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267323 SCANS=3405 36.001942 39.635693 37.008633 175.774963 39.024334 851.062683 41.039894 1589.589233 42.034988 474.227539 50.015045 29.288568 51.023766 265.032593 53.039047 70.640396 55.054588 8670.276367 55.059563 98.384628 55.066044 49.252907 55.082012 14.561548 56.050209 32.473553 57.44561 33.932911 58.042519 32.01442 58.065399 8858.317383 58.074295 92.381714 72.080406 74.278473 77.03833 10039.55957 77.050026 22.84996 77.501495 21.352844 79.054176 125.013786 81.069366 196.122116 83.085419 1930.581909 91.055626 109.259773 95.048592 252.33136 96.694885 11.221389 98.095284 169.963211 105.003494 18.39176 105.03299 17510.013672 105.044891 481.038818 105.051743 15.108587 105.646591 10.757293 123.043053 23.848034 140.143265 3414.558105 140.153931 12.506975 163.075073 2649.19751 164.074982 42.813755 262.180237 38.931984 END IONS BEGIN IONS TITLE=CCMSLIB00016267324 PEPMASS=340.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL289432 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1 INCHI=InChI=1S/C17H29N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h13-14,18H,1-12H2,(H,19,24)(H,22,23) INCHIAUX=QOZKFVLJGZGBOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267324 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267324 SCANS=3406 42.034313 353.362854 44.050545 787.373047 55.018646 243.771606 56.049759 2908.893311 67.053474 532.396973 72.044189 442.738861 77.037483 114.786911 79.052795 621.627747 80.048294 332.188354 81.058983 219.008713 81.069435 340.378143 82.064392 1237.145996 84.044991 398.92865 84.080566 16773.751953 84.09053 316.032227 85.063301 209.341888 90.054398 1503.171753 93.069595 1540.286377 95.048622 106.016014 95.084763 2085.41626 96.079971 1717.436035 97.064507 989.136597 98.096519 154.074173 100.074928 612.920593 102.054527 602.220276 105.069221 541.115479 111.080681 217.992706 112.075027 10263.882812 112.08754 141.344711 112.111359 565.463135 120.078781 97.950554 122.096107 7367.772461 124.111847 121.171654 130.085663 811.309021 139.122589 1892.194946 140.106659 14387.915039 140.11557 266.102539 140.243439 46.139629 141.101685 121.630562 172.097107 1275.541748 183.112732 970.239807 201.123566 32156.380859 201.139008 122.671295 201.159927 17.975277 202.306549 37.721451 234.153641 72.368729 252.181961 77.93454 323.196899 430.145905 340.224304 2117.713867 END IONS BEGIN IONS TITLE=CCMSLIB00016267325 PEPMASS=335.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD1080 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)[nH]c(O)c2-c1ncc(CN2CCOCC2)cc1 INCHI=InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2 INCHIAUX=BLTVBQXJFVRPFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267325 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267325 SCANS=3407 56.049404 194.756653 66.046509 591.061584 70.064545 156.944687 77.037521 82.645775 79.054451 95.236237 93.056656 2110.136719 100.076172 735.844543 151.054123 83.67527 157.039276 165.265732 193.07756 145.93364 207.080032 310.221497 221.073303 149.785889 222.10321 433.296448 232.08844 329.805359 233.07048 418.8797 247.076843 164.332108 248.081253 1831.677612 248.092667 199.854919 250.097397 4662.53418 END IONS BEGIN IONS TITLE=CCMSLIB00016267326 PEPMASS=405.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tosufloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267326 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267326 SCANS=3408 39.024857 45.528027 42.035049 75.044228 56.049995 2566.875244 57.044514 83.195511 68.049263 507.210724 70.064453 290.043884 77.037239 109.263565 79.020691 90.985527 95.084457 74.755249 109.064964 108.292061 110.040794 60.466969 121.063667 59.684391 122.040352 183.807434 137.050278 545.672058 137.096359 74.732567 141.014938 96.080223 144.066803 78.112137 149.051575 125.927879 150.043289 110.534546 172.084869 113.3573 175.065475 282.425659 192.094788 92.352097 236.064606 63.022175 260.043945 37.700222 263.071289 49.04398 267.070953 61.256306 275.062622 121.618752 283.075409 59.726799 314.091187 280.492157 318.050079 99.152992 330.045715 170.854614 331.118164 61.392025 339.066986 170.464066 340.073547 38.106056 343.118317 68.937691 344.100128 227.823212 344.113159 73.822266 359.074799 238.810471 359.110748 336.666809 360.075684 74.906021 360.118683 84.793228 367.098572 277.243408 386.694153 45.615677 387.018829 50.35397 387.06897 96.613159 387.106689 79131.171875 387.131409 1422.312622 387.691742 73.657089 388.286133 17.865763 388.372223 14.018295 388.441101 17.375298 388.557343 36.650616 388.82193 14.740012 389.058563 23.689489 389.181274 38.935772 389.566772 11.301873 389.850616 11.858495 390.060913 31.738491 390.738037 14.979025 390.784119 31.000462 392.931244 11.634143 405.116455 5416.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016267327 PEPMASS=371.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORG-13011 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCCN1CCCCN1CCN(c2nccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2 INCHIAUX=YKJJCYZZWWSBEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267327 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267327 SCANS=3409 41.040413 639.656189 47.629047 30.071056 55.054783 2502.986084 56.050442 953.485596 67.707848 64.870728 68.049576 1863.893311 69.033524 9309.300781 70.065063 37971.101562 71.049057 1352.435669 71.08532 59.95026 72.081406 803.181458 80.049431 602.408875 84.043648 310.24707 86.059906 8735.6875 87.071312 30.179008 98.060143 144927.609375 98.096283 3721.345703 98.197998 31.978683 98.698578 23.107952 98.821014 21.215906 98.850334 28.870729 98.8722 40.007107 98.942322 28.870729 99.206169 22.150587 99.422333 29.028423 112.074959 73.007103 122.096222 333.217285 126.014412 184.389175 140.106796 51987.308594 140.120193 513.289795 141.165329 23.669035 142.659424 48.122166 146.021301 3446.407715 148.036102 236.634872 162.052292 1991.310547 164.031464 1705.696655 183.149368 3569.072754 187.048615 547.500305 188.054321 84.03553 188.973923 33.186115 189.049286 119.833832 189.063492 50875.886719 189.078506 280.3479 189.89119 30.978683 190.055618 390.713776 190.683441 19.791199 201.055359 98.330963 209.1651 228.289703 215.079437 7835.918945 217.094482 2786.093994 232.104935 185.646347 286.150848 996.456909 371.205597 25814.921875 371.230621 235.829117 372.69223 37.0 1117.121948 10.776988 END IONS BEGIN IONS TITLE=CCMSLIB00016267328 PEPMASS=422.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DL-017 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1 INCHI=InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3 INCHIAUX=DVYBIZHLZSDANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267328 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267328 SCANS=3410 41.039505 44.199154 42.035316 639.032837 44.050941 328.840454 44.979774 41.609531 53.039387 82.894478 56.049919 742.654419 61.010899 152.651184 68.049316 161.604675 70.064964 4890.881836 72.079407 115.671921 77.038345 79.734879 79.053123 42.613174 80.048027 194.107971 82.064461 536.929443 83.059464 215.540939 84.080872 74.333885 92.048187 155.533325 94.065056 562.108154 96.080421 1155.529663 96.086754 77.674362 97.074753 93.586029 98.083778 291.702881 98.096298 147.572693 105.056946 164.25705 106.065132 474.860474 106.071228 87.520142 107.048958 316.638214 108.042984 18.322861 109.088928 74.423416 114.396278 33.788223 115.052551 45.304672 116.049011 80.318703 117.057426 179.17836 120.044762 491.185486 121.064491 614.330688 123.076294 62.335503 124.097466 101.628113 129.04425 268.35321 130.065689 141.658539 133.049973 339.383087 134.059662 1647.56189 134.071167 88.702721 134.09462 52.154339 136.076279 330.825714 136.082016 76.565041 145.063278 67.146866 145.087738 64.314194 147.065628 257.616913 148.075424 862.336304 148.087326 57.739899 150.091049 859.403809 155.060104 226.541168 157.074905 278.243164 158.069412 142.336349 159.091934 86.171936 162.037354 67.652611 162.091232 2374.670898 164.106689 154.70369 167.0746 34.135906 170.071442 123.618988 173.068909 60.440678 173.099014 62.079964 174.021927 82.188873 174.078033 180.827087 174.084869 72.049042 174.09137 615.992554 174.116272 106.239082 175.031967 2234.687256 176.110214 60.442059 182.071106 914.558838 184.087509 732.29834 188.038239 82.958977 189.102463 3235.183105 190.109543 5437.69873 193.132309 671.275574 195.136597 42.99435 197.09288 167.393509 203.117905 847.777466 204.059875 1109.74939 205.132919 3291.584717 215.052399 339.339294 216.058182 466.446777 216.06636 76.189331 216.126144 236.263458 218.074188 1315.143311 219.148361 98.782265 225.113083 97.647209 228.056473 54.71563 229.142288 60.623173 230.05777 51.399254 230.074936 8565.229492 230.098587 42.567936 231.149704 5275.808594 231.162888 52.486153 232.069534 183.531021 232.147293 379.580353 233.094574 63.240139 244.100662 59.363579 246.161179 263.819427 259.102112 117.679077 273.114777 170.814499 273.123016 130.348328 372.182343 69.754768 374.197968 416.756989 422.201355 4913.4375 422.833099 27.677906 END IONS BEGIN IONS TITLE=CCMSLIB00016267329 PEPMASS=290.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-Nonyldeoxynojirimycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCN1CC(O)C(O)C(O)C1CO INCHI=InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3 INCHIAUX=FTSCEGKYKXESFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267329 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267329 SCANS=3411 37.008816 206.040985 37.012577 66.632233 39.024242 1208.016602 41.040054 3499.759766 41.046028 41.199879 42.035378 385.338135 43.055523 3796.067383 43.061924 92.085136 44.050648 1503.372437 53.038967 284.186737 54.034355 153.624634 55.018093 364.322296 55.054604 1071.385742 56.050182 961.80304 57.034428 859.908691 57.07021 3485.072021 57.441128 54.134663 58.065418 1181.431885 60.044418 1514.647583 60.053097 17.213497 65.03817 305.702179 67.041512 1076.028564 67.054016 268.151245 68.0495 2626.704102 69.033279 2481.502441 70.065262 410.057831 71.048843 341.463562 71.085762 605.923096 72.044373 333.669769 72.081017 428.88913 73.028046 310.777557 74.060104 440.315033 78.032204 91.931435 80.049179 3743.391113 81.033318 584.452637 81.055931 200.869522 82.064842 3993.173828 82.076752 27.54071 83.048378 290.535797 83.075195 95.008408 83.084381 151.795273 84.044434 557.887146 85.027489 74.361588 85.100822 649.936157 86.059891 1623.144775 87.042847 152.640747 88.074417 94.20742 92.049248 574.713989 93.033165 66.779572 96.044502 200.951584 96.081451 155.290756 98.059578 629.522888 99.043015 267.195343 99.100525 59.168774 100.075447 1216.037354 100.086082 49.215916 102.055023 500.318573 108.047775 84.053764 110.059608 3240.445068 110.06852 150.604034 112.075417 305.132538 114.054626 63.076725 114.091003 94.100937 116.070168 1445.24353 124.074837 130.533936 128.070084 1446.563599 128.081528 41.483494 142.085419 636.127197 142.156952 106.051346 144.066071 89.02845 146.081085 1313.163452 156.175003 2266.809814 160.096664 317.417389 164.092087 1464.31189 170.191544 1133.619629 182.190384 63.594543 186.186157 1007.388611 192.174438 51.554577 194.190536 595.923584 198.185913 384.147766 206.191055 79.618843 208.207901 450.597534 210.18692 149.354675 212.201004 2131.263672 216.194443 394.457184 222.185425 113.621964 224.200195 744.933472 226.218964 164.648727 228.195709 4894.425293 236.200867 609.193848 254.212479 3332.094971 255.208893 62.497772 272.22171 6271.929199 290.232727 17308.068359 290.25354 74.330193 END IONS BEGIN IONS TITLE=CCMSLIB00016267330 PEPMASS=272.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nisoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC(Oc1ccccc1OC)c1ccccc1 INCHI=InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3 INCHIAUX=ITJNARMNRKSWTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267330 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267330 SCANS=3412 22.596075 43.567604 42.035202 885.545471 44.045242 61.010014 44.050644 49138.503906 44.059124 407.269592 44.243202 57.679588 44.374069 23.064228 44.686684 26.765903 44.948231 15.206421 45.047794 335.567871 70.06559 73.595871 77.037338 84.983696 91.053688 656.678223 92.024979 98.858047 115.055061 215.963669 117.069405 2117.549072 152.063583 20.341879 END IONS BEGIN IONS TITLE=CCMSLIB00016267331 PEPMASS=369.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161897 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cn1c(=O)cc(C(=O)OC2CC3CCC(C2)N3C)c2ccccc21 INCHI=InChI=1S/C22H28N2O3/c1-14(2)13-24-20-7-5-4-6-18(20)19(12-21(24)25)22(26)27-17-10-15-8-9-16(11-17)23(15)3/h4-7,12,14-17H,8-11,13H2,1-3H3 INCHIAUX=WSZXSZFRGVOFAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267331 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267331 SCANS=3413 39.024403 169.390839 41.039795 896.77179 42.035431 434.639008 44.050602 598.584045 51.023602 97.184433 55.054962 392.596802 56.050159 269.944641 57.070271 3569.459717 57.078911 17.038292 58.064632 210.400406 65.038445 442.389313 67.040901 131.682404 67.054222 8522.9375 68.04969 1566.82373 69.068359 79.812515 70.065117 2171.080566 77.038445 2322.741699 79.053772 322.724823 80.049789 173.422119 81.056648 726.415344 81.070251 195.545853 82.065033 4895.881836 83.077965 95.722237 91.053589 3433.417236 93.069458 9242.183594 93.080917 13.571126 94.065125 1176.334961 95.085403 1313.506836 95.088989 32.890457 96.005447 19.358784 96.080223 17832.0 96.091209 182.33519 105.044121 304.154144 105.069893 66.943413 108.07914 139.932098 109.088326 350.046112 116.048714 1615.062988 118.065231 59.254143 122.096184 74.06794 124.111908 27817.714844 124.127228 178.705673 124.823662 39.550758 124.911469 30.862572 128.048676 881.938232 130.027191 100.168678 130.066483 56.164417 144.04454 899.05719 146.059677 372.578644 158.06308 51.147175 159.065155 93.432816 162.054321 121.098267 172.038803 2113.337158 190.049713 17358.654297 190.065338 162.057587 190.933899 25.965105 192.052078 60.096786 200.105179 141.160889 202.121445 91.42955 228.100494 261.400146 246.112732 31470.085938 246.132019 81.119766 246.152222 23.845951 248.17981 13.137379 248.616028 16.800919 369.21817 1426.289673 END IONS BEGIN IONS TITLE=CCMSLIB00016267332 PEPMASS=633.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BQ-123 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39) INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267332 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267332 SCANS=3414 43.018898 54.168247 150.051346 69.782913 197.079666 28.672449 269.135223 25.185938 304.201691 32.347141 490.281494 92.253792 518.288513 38.922943 535.306641 33.123066 537.305237 29.384459 561.315979 481.343018 561.327393 29.846811 589.31073 21.977972 605.310303 82.491867 633.301819 5366.845215 633.352173 15.761387 634.353394 35.764725 END IONS BEGIN IONS TITLE=CCMSLIB00016267333 PEPMASS=611.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BQ-123 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39) INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267333 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267333 SCANS=3415 44.050991 188.950562 55.054855 369.157074 70.06514 37337.601562 70.074829 445.805206 71.062546 136.2099 72.080666 5971.061035 72.08992 94.953529 84.081184 247.865662 86.09597 7584.005371 86.105186 152.872528 88.03907 211.726868 96.08078 166.661911 98.059593 82.685371 98.095451 142.743195 100.075363 475.979248 113.106636 242.6819 115.086449 158.365936 116.069878 154.726044 125.070389 277.4888 128.070328 90.932037 130.064621 4016.665039 131.11676 70.738419 132.080566 708.938843 139.087067 105.896973 140.143341 920.716431 141.102142 2171.17749 144.080307 344.678619 158.083939 60.847977 159.091568 4103.327637 167.081757 328.44043 168.06572 79.294121 169.076675 334.27832 169.097763 147.941696 169.13324 16942.996094 169.143997 62.154106 169.149643 89.847183 170.06012 511.594604 171.075165 190.735031 171.109879 60.533501 183.147644 79.662018 185.091904 2148.766357 185.107849 84.113625 185.164612 1604.874268 185.172668 100.534737 187.085129 409.396851 195.077194 364.789368 195.094391 60.711479 195.149811 221.484238 196.059921 775.344604 197.072037 64.206581 197.128479 9243.675781 204.115753 144.144669 213.087051 2502.190674 213.102722 90.006813 213.139221 171.356735 213.159927 991.292542 214.098557 75.698288 227.154419 213.671997 230.129196 128.022812 237.139923 99.777374 239.082321 139.751083 239.153793 220.417801 239.17334 65.297829 243.098862 61.008923 249.121628 166.832703 256.180939 137.519562 266.140625 70.423836 266.148895 229.797592 272.176086 1241.343872 274.117706 155.209961 277.119537 372.817688 282.161743 72.803078 282.181 83.919273 282.218353 75.997917 284.09906 87.055428 284.16095 721.617126 285.086578 1131.208008 286.135315 69.268471 286.141083 199.31929 294.145233 445.477142 295.13028 88.65403 298.140289 404.472382 300.171295 1033.692139 302.113678 2132.475098 303.104095 117.660835 309.222015 67.242722 310.212646 3088.658203 312.155334 2660.093018 322.140625 266.626404 326.150848 289.147858 326.222626 467.013458 336.134216 63.150013 353.16568 68.837196 354.145325 300.026855 354.218414 197.51236 355.228302 67.255714 356.153595 96.030197 367.237762 65.258278 371.174957 61.238228 379.23407 84.654091 380.215363 69.783585 381.232452 70.503426 382.143219 77.729111 385.206512 87.588135 390.202484 110.506889 397.246063 323.586487 398.170715 181.245941 399.167053 536.220764 399.240112 278.208527 401.182251 139.320084 407.222748 111.193771 407.233765 76.21566 415.197418 2449.496582 425.2211 91.156471 425.233704 254.173248 425.239441 410.201416 426.222168 163.879898 435.202057 105.048164 450.290192 112.917404 452.301971 835.396851 453.21344 530.414062 468.262085 69.226959 468.292725 272.304382 468.298309 391.688263 469.244232 241.729294 469.249786 109.921837 470.240845 379.519775 478.282501 99.32872 479.232758 137.588608 482.260681 269.399994 496.291779 568.989258 496.309509 60.130833 498.226196 153.886627 498.23233 135.853027 499.237885 110.974716 512.250427 121.997505 514.266907 895.631165 522.309265 70.457077 538.304382 175.374893 539.333984 116.798134 565.318481 68.438431 566.297363 160.298599 567.299866 96.444763 583.322327 135.608521 583.327209 62.842999 584.329956 85.345154 593.307983 410.280182 594.323608 65.582184 611.319458 2303.609619 612.318787 105.507523 END IONS BEGIN IONS TITLE=CCMSLIB00016267334 PEPMASS=278.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Ethyl 2-cyano-3,3-diphenylacrylate [CCS=170.437]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3 INCHIAUX=IAJNXBNRYMEYAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267334 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267334 SCANS=3416 51.023602 218.852203 77.038368 4764.17041 77.044586 377.754395 101.037979 491.890015 104.049057 1689.452026 105.032921 4715.870117 121.027756 200.168884 126.034454 113.603889 128.048965 214.673325 129.034698 636.674377 147.045059 309.070526 149.023956 110.406105 151.053772 1014.028076 154.029175 138.065826 176.06189 1468.439331 177.069626 2750.060059 179.087723 409.704407 182.097931 236.108887 203.072449 1934.328735 204.080368 6879.25293 205.11058 34.386112 206.09903 371.35733 232.075378 8117.889648 250.086746 192.010544 END IONS BEGIN IONS TITLE=CCMSLIB00016267335 PEPMASS=320.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY 178002 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(C=C2SCNC2=O)cc(C(C)(C)C)c1O INCHI=InChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21) INCHIAUX=BUDGLLLMROWLOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267335 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267335 SCANS=3417 38.017876 109.369232 39.024296 820.989319 41.040077 1086.880371 44.981201 535.729675 46.996025 111.853363 55.054245 134.548203 57.070145 12073.600586 57.078018 215.972931 57.675465 19.554821 58.995491 203.846741 91.053452 700.575867 93.06871 70.618889 103.05304 1915.56189 104.063599 230.565857 107.048698 6239.459961 107.061897 120.721909 107.71595 43.3778 118.039185 431.991425 118.047577 104.649269 119.049187 949.75708 121.063889 818.138672 123.025459 1849.454468 131.048798 9367.959961 131.054932 153.774109 131.061508 118.987053 133.010437 925.794556 133.090469 39.698151 135.026489 152.283356 137.004822 203.234467 137.041458 504.546844 146.060547 180.948318 147.027191 318.610901 147.04306 171.542938 150.012192 1101.195801 151.020981 8048.44043 155.086105 115.158524 161.016418 291.048889 163.021179 1148.645996 165.036301 5799.708496 179.015945 5666.872559 190.032516 601.750061 191.017731 274.31839 208.042496 27159.416016 208.059555 150.105438 209.085648 24.73184 209.75386 25.192209 210.039246 264.57196 235.075745 73.603699 264.098541 162.420044 264.106903 432.262909 END IONS BEGIN IONS TITLE=CCMSLIB00016267336 PEPMASS=342.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levosulpiride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=BGRJTUBHPOOWDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267336 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267336 SCANS=3418 41.039555 305.44873 42.0341 611.345581 51.023186 91.414536 55.054714 1995.036987 56.049755 4095.407959 56.05835 21.023504 56.097382 27.813135 57.070587 131.604553 58.06554 12654.822266 58.074131 54.74934 63.98526 69.54187 65.038887 771.332947 67.054565 1478.700806 68.049896 351.975739 69.070282 663.330811 70.065529 1368.717651 71.072906 186.72995 75.023323 1756.489136 76.032387 124.181374 77.038765 744.663147 79.054169 86.485458 82.065208 1060.402954 84.073402 76.010719 84.080856 25325.654297 84.092133 138.546753 84.794395 17.470724 84.839233 23.7358 85.031662 22.068628 90.03373 99.071625 92.025185 102.979271 92.049774 643.054504 94.066322 175.82428 95.049049 303.186737 96.080826 304.323486 97.088173 252.698639 98.096336 14732.919922 98.108452 134.625961 105.033325 92.233246 106.028717 107.28231 106.041649 390.899445 107.013504 143.482391 107.036499 1516.86438 107.049149 261.135284 108.044327 1544.691284 108.082748 80.971581 109.027878 1214.233154 110.005653 104.351578 110.096649 2093.346191 112.066238 41.840767 112.100998 102.226425 112.112022 69286.273438 112.124199 505.603668 112.202652 21.376726 112.420456 30.401201 112.810509 53.787766 113.311508 50.053097 120.044266 109.814362 122.05851 254.550919 127.123131 143.312698 133.028061 1209.219116 134.036194 2011.499268 135.033768 146.645401 138.985031 1584.984741 138.998077 58.73819 151.039108 122.272079 154.979446 72.518768 156.012009 275.772278 170.99852 413.334076 174.022522 108.954407 184.018585 623.776672 198.99234 92.516617 199.0056 187.005112 200.037354 103.667885 213.981033 24.075182 213.997147 46.592487 214.016617 27540.425781 214.032104 157.89064 215.13266 33.499985 215.589966 27.752192 216.011353 347.882721 229.064713 129.998322 231.04451 336.701508 285.080231 62.459553 285.089233 471.677673 297.091675 465.109314 324.137665 198.686996 340.134064 541.480408 342.148193 25031.773438 342.172607 109.210831 342.418945 28.215103 343.860565 20.83436 END IONS BEGIN IONS TITLE=CCMSLIB00016267337 PEPMASS=275.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORMETOPRIM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(Cc2cnc(N)nc2N)c(C)c1 INCHI=InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18) INCHIAUX=KEEYRKYKLYARHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267337 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267337 SCANS=3419 43.029221 1113.352051 54.034077 3218.511963 55.030136 74.890236 55.042114 108.289154 60.055359 267.248444 68.037247 1125.239136 77.038826 247.064514 79.028961 618.152039 79.053589 370.564514 81.045029 37494.390625 81.054962 546.292053 81.815872 47.183479 82.041451 257.917328 91.05407 687.312256 93.069649 97.597382 94.041031 223.114288 95.047844 108.559532 96.055756 132.747879 97.050797 89.656761 97.063316 310.906677 103.053558 368.351044 105.068886 412.176666 106.039986 1662.310669 109.06498 794.639709 110.058708 3861.138184 111.07618 23.390205 115.052734 226.896332 117.059517 166.555084 117.067665 245.945114 119.050522 101.107452 120.05677 474.874237 121.064499 2999.192139 123.035942 75.544708 123.051468 105.533119 123.066299 51478.386719 123.079376 200.246582 123.891121 57.993847 124.089012 11.403354 124.601395 23.447031 128.049606 112.46347 128.062607 109.850159 130.065292 237.875931 131.04921 133.623962 132.081772 232.37851 134.055939 196.32312 137.060181 329.096375 142.065475 272.200195 144.0811 485.068298 145.065201 790.107117 146.073288 70.502647 147.043823 156.568314 148.07579 230.267838 149.060181 1703.285889 158.059769 733.307373 160.073776 109.617645 162.053772 228.958221 162.090195 175.930801 165.088654 852.065063 170.059845 183.449265 172.075729 436.103424 172.090469 180.08609 184.073883 89.300972 184.08667 146.934143 185.082916 311.727081 186.102234 72.167389 187.088974 151.427872 187.097916 832.821472 189.112366 133.306244 200.069733 248.396881 200.079651 137.865173 201.113815 345.212433 213.115265 93.740784 214.096588 227.364075 214.122177 614.615234 215.090469 434.40213 217.108292 1073.606934 227.092712 338.340515 228.075821 284.618195 229.109818 347.389404 230.080612 88.001289 230.117126 4292.816406 230.148087 39.460789 230.160309 116.570908 231.084671 122.49588 231.124512 7530.77002 241.110001 363.842926 242.092361 530.505127 243.12352 625.949707 245.104477 1344.268799 259.103973 129.673721 259.119354 53457.691406 259.138519 646.544983 260.518463 31.369001 260.984406 26.691607 261.119629 105.585342 261.286438 28.517902 274.818665 18.480606 275.139435 86.675613 275.150269 19461.996094 275.171356 41.96571 276.558044 25.543707 END IONS BEGIN IONS TITLE=CCMSLIB00016267338 PEPMASS=294.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DMAPT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1 INCHI=InChI=1S/C17H27NO3/c1-11-6-5-9-17(2)15(21-17)14-12(8-7-11)13(10-18(3)4)16(19)20-14/h6,12-15H,5,7-10H2,1-4H3 INCHIAUX=UJNSFDHVIBGEJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267338 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267338 SCANS=3420 39.023746 290.610138 41.038475 26.984266 42.034164 2152.064697 43.0182 1033.928101 43.023712 106.267418 46.066444 189.195084 53.038868 127.351997 55.054665 481.478821 56.050251 570.094604 57.033947 521.762634 58.001179 73.96994 58.045444 98.471901 58.065659 81097.101562 58.074718 2233.974365 58.2864 307.548615 58.540447 30.827932 58.591202 70.232971 58.658401 37.719387 58.939152 14.983208 59.049858 24.021608 59.061874 245.303467 67.0541 881.150208 69.069374 174.566772 70.065536 92.774857 71.05072 200.02536 77.038162 1058.473145 79.054253 1081.270264 81.033958 95.264503 81.069656 1289.859985 82.065094 1376.323364 83.049385 131.958038 84.080223 640.882935 91.054398 2500.907959 93.070511 1588.27002 94.064766 395.172943 95.048615 104.449654 95.070122 41.231739 95.085503 540.205261 98.060249 385.037384 105.069748 1509.666626 107.085022 1180.272705 108.081818 128.382782 109.06488 416.508148 109.101547 999.375793 110.096848 359.991821 115.052376 105.463448 116.071716 102.21701 117.070343 441.332397 119.085426 1396.384033 121.100998 373.983276 129.070389 445.582794 131.086243 384.432465 133.101395 473.483337 135.076584 58.224686 135.113968 74.1287 140.070328 367.704407 142.076736 107.663689 143.085175 108.158287 144.094894 266.846344 145.100983 175.376862 149.131607 350.93515 157.102081 117.441681 159.115936 574.984497 161.132233 334.789429 172.119125 82.306877 177.12735 347.564941 185.134491 137.791458 192.175735 159.294342 203.14035 78.993439 204.148804 98.384377 220.206558 71.433853 222.185837 239.041641 249.145828 76.467499 294.203644 149.882309 294.210236 235.299911 END IONS BEGIN IONS TITLE=CCMSLIB00016267339 PEPMASS=314.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OXYFEDRINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1 INCHI=InChI=1S/C19H23NO3/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2/h3-10,13-14,19-20,22H,11-12H2,1-2H3 INCHIAUX=GDYUVHBMFVMBAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267339 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267339 SCANS=3421 42.036198 148.432556 43.018494 1075.015381 51.022507 102.104744 55.01757 109.950127 55.041767 93.94062 56.05027 56.873203 57.033962 332.549438 64.03231 82.345131 65.0392 114.770515 68.050774 130.774475 77.038506 4543.911621 77.045471 197.414444 79.054359 9002.744141 79.063972 39.815575 79.976402 22.205681 80.064636 90.733307 91.054321 3631.431396 91.061859 43.995441 91.068687 63.032951 92.025375 483.682037 93.069542 235.486633 95.049889 295.007446 103.054131 5705.676758 103.066345 90.244041 103.892761 20.407454 104.049004 253.872955 105.022003 30.422585 105.034988 49.783073 105.061447 53.819443 105.069824 44248.070312 105.077675 41.322048 105.082405 278.159393 105.352219 21.893173 105.367538 12.726151 105.37471 43.221855 105.638573 16.680742 105.785088 20.344063 105.809738 14.770161 105.824249 24.060514 105.843658 34.556255 105.862862 29.494926 105.874359 22.639246 106.028748 19.922064 106.062737 56.716389 106.270668 27.544212 106.304665 27.110647 106.508812 13.406652 107.049187 1280.981812 115.054337 4223.275879 116.049675 28.413132 116.064934 89.704987 117.057381 435.231415 117.069939 8364.086914 117.081268 152.397949 118.039436 135.492706 118.063225 417.45105 125.058731 306.51059 127.054916 238.398712 128.062119 1280.690063 129.070023 4054.310303 130.064453 934.477661 131.072876 3106.229248 131.08699 28.408611 133.066422 196.416718 134.096481 2217.123291 135.044174 1655.661011 135.054123 166.917755 135.080582 260.003815 144.080734 1901.401978 145.064819 192.269562 146.096832 15761.932617 146.108521 145.085495 151.076324 275.101013 163.075623 222.45108 164.106934 1089.939087 296.163086 154.840195 END IONS BEGIN IONS TITLE=CCMSLIB00016267340 PEPMASS=447.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL158583 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1CCc2c3c(cc(O)c2)c(CCN2CCN(c4nccc(C)c4)CC2)c(C)n31 INCHI=InChI=1S/C28H38N4O/c1-4-5-6-23-8-7-22-18-24(33)19-26-25(21(3)32(23)28(22)26)10-12-30-13-15-31(16-14-30)27-17-20(2)9-11-29-27/h9,11,17-19,23,33H,4-8,10,12-16H2,1-3H3 INCHIAUX=GLTHSRFPHHLMIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267340 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267340 SCANS=3422 55.054859 117.325768 135.091003 209.135101 270.185516 721.245239 END IONS BEGIN IONS TITLE=CCMSLIB00016267341 PEPMASS=510.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MKM43J1EZW [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2 INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32) INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267341 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267341 SCANS=3423 55.018173 214.352463 128.063675 513.375366 153.071045 795.015137 155.087006 625.49469 158.040115 2277.558594 159.047653 5474.595703 159.063751 278.825134 164.062683 121.705528 165.070114 349.3591 181.064301 811.45282 194.016632 27042.4375 195.241577 32.117184 195.533035 26.059196 196.013596 4428.890625 196.029999 1210.693359 209.059067 2494.483887 212.027313 2602.407471 234.011627 202.000305 309.061951 174.707947 358.079193 270.298096 376.09021 1154.888794 388.063599 122.41317 404.055084 155.354584 404.085052 21812.451172 404.105652 118.647842 405.617859 41.353367 407.082367 37.411053 END IONS BEGIN IONS TITLE=CCMSLIB00016267342 PEPMASS=292.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amidapsone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C13H13N3O3S/c14-9-1-5-11(6-2-9)20(18,19)12-7-3-10(4-8-12)16-13(15)17/h1-8H,14H2,(H3,15,16,17) INCHIAUX=UPWPBIUUSLIWAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267342 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267342 SCANS=3424 39.023243 49.626926 53.038486 129.499893 65.038834 2570.466064 65.521225 17.336153 66.046356 243.48143 78.033333 46.0821 80.049744 783.508362 90.033974 113.725296 92.049278 3150.343018 108.044647 3239.006592 134.020966 48.817795 135.054382 209.114258 140.014648 31.576778 156.011459 304.418121 164.06575 62.543297 181.991745 63.066204 183.090271 42.953209 END IONS BEGIN IONS TITLE=CCMSLIB00016267343 PEPMASS=394.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MMV-390048 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(-c2cc(-c3cnc(C(F)(F)F)cc3)c(N)nc2)cc1 INCHI=InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24) INCHIAUX=RTJQABCNNLMCJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267343 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267343 SCANS=3425 78.985962 27.894257 127.024422 30.878336 169.074234 408.149048 271.06012 89.38028 289.066559 10.658039 298.070251 331.133698 303.096619 110.791183 314.088898 237.930695 315.080841 62.084492 315.096985 13981.72168 315.142944 17.292725 317.096222 64.078949 317.981201 24.893673 394.082916 21983.734375 394.097809 66.308006 394.10788 67.624786 395.526001 53.308487 395.597107 27.698137 396.065765 53.409126 396.562225 13.708557 END IONS BEGIN IONS TITLE=CCMSLIB00016267344 PEPMASS=285.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clovoxamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCCC(=NOCCN)c1ccc(Cl)cc1 INCHI=InChI=1S/C14H21ClN2O2/c1-18-10-3-2-4-14(17-19-11-9-16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11,16H2,1H3 INCHIAUX=XXPVSQRPGBUFKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267344 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267344 SCANS=3426 39.023361 643.570923 41.039085 1175.076538 43.017727 331.304535 43.055458 229.930069 44.050064 164.696762 45.034184 1391.279053 45.039814 146.51239 53.039345 89.764778 55.054966 1068.292603 56.025646 808.639526 71.049294 4330.578125 87.081673 174.18309 111.000061 212.437378 116.061508 112.543549 125.015198 161.428482 130.065796 1488.40686 137.015747 73.912903 138.010971 382.323547 139.005142 91.804832 164.026184 159.235214 166.042053 925.966919 177.034164 97.851875 192.055771 72.228226 194.070801 120.73172 END IONS BEGIN IONS TITLE=CCMSLIB00016267345 PEPMASS=329.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clorexolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1c(Cl)cc2CN(C3CCCCC3)C(=O)c2c1 INCHI=InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20) INCHIAUX=VPMWFZKOWULPGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267345 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267345 SCANS=3427 39.02422 98.814743 53.039619 79.137978 55.054543 4039.12793 78.033363 77.051605 83.085754 1048.518677 91.054459 23.006502 93.055534 48.740917 102.034302 123.652435 110.999031 30.656673 112.005295 36.414326 120.044495 144.651184 122.999428 422.344116 129.046768 87.868164 131.035767 165.57338 131.042664 86.086548 132.043961 528.19696 138.010925 190.665665 138.994415 136.649643 140.026398 62.475388 141.008698 116.326057 148.061371 189.534576 149.044342 111.11937 165.020355 104.3993 166.005096 1218.89209 167.013443 2532.930664 168.00264 43.260494 169.009171 253.08754 181.999863 44.234524 184.014786 110.75457 194.011154 86.967171 229.96138 55.607731 229.967438 293.540527 229.974976 82.360626 246.775314 22.040789 246.981918 29.073757 246.993835 10928.041992 247.012405 111.368065 247.989105 193.19577 248.506683 25.909859 248.729828 16.883455 329.07135 733.954285 END IONS BEGIN IONS TITLE=CCMSLIB00016267347 PEPMASS=419.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nimodipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 INCHIAUX=UIAGMCDKSXEBJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267347 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267347 SCANS=3429 59.048931 66.117744 67.01786 1607.075439 80.049438 98.424576 104.026627 87.149559 118.040604 157.677521 122.060364 37.211914 130.043503 72.097816 141.070404 75.867813 150.019302 67.402115 151.063339 135.005356 168.081406 773.819702 171.102783 134.921555 176.033249 186.664322 198.090103 71.941589 200.031693 40.140614 209.08284 114.810646 211.097839 132.844437 212.070908 304.152039 226.086761 206.167206 240.064651 103.648224 240.090164 59.905811 253.073547 704.361511 255.087494 1576.097534 270.079773 73.944138 283.071014 948.213501 299.06604 74.535942 301.081879 11152.083008 301.102966 62.353619 343.128693 1480.388306 345.112122 104.368393 359.123779 801.687561 END IONS BEGIN IONS TITLE=CCMSLIB00016267348 PEPMASS=434.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-029 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1 INCHI=InChI=1S/C19H23N5O7/c1-31-16(28)8-13-19(30)23(10-15(26)27)6-7-24(13)14(25)9-22-18(29)12-4-2-11(3-5-12)17(20)21/h2-5,13H,6-10H2,1H3,(H3,20,21)(H,22,29)(H,26,27) INCHIAUX=CRFQJHNXTNBRQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267348 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267348 SCANS=3430 45.043518 95.073715 56.056049 126.052376 85.078377 160.716766 99.093346 51.045033 102.034386 605.073669 102.055954 349.358063 113.071419 329.266144 119.061264 3434.602051 120.044975 85.18074 125.071182 126.992889 129.066223 518.349609 130.028763 586.953125 146.966049 23.958223 147.055328 14892.535156 147.07016 74.240005 155.081589 202.745804 157.060883 2363.77002 157.100296 60.999886 159.05513 325.78009 165.066177 67.337563 171.076904 62.662781 176.081879 6061.472656 177.08226 68.975929 181.058609 150.098389 199.071289 2029.557373 203.102234 458.68512 204.07663 3174.30542 205.083755 158.015747 213.084503 36.207439 216.078476 91.818573 231.094818 388.375824 247.120102 45.174259 276.145905 675.232666 374.144867 254.704422 402.137451 283.780029 434.167847 615.025146 END IONS BEGIN IONS TITLE=CCMSLIB00016267349 PEPMASS=285.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Methyltrienolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C INCHI=InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3 INCHIAUX=CCCIJQPRIXGQOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267349 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267349 SCANS=3431 55.061249 89.0 57.075184 66.0 79.057266 215.0 91.056824 363.0 91.069275 12.0 93.071922 94.0 107.049683 106.0 117.068863 109.0 123.077995 85.0 130.078079 116.0 155.08847 68.0 158.069778 116.0 198.103516 83.0 209.133484 85.0 211.110229 195.0 215.140457 90.0 225.130417 159.0 225.16745 99.0 227.144073 371.0 244.143799 72.0 285.183838 119.0 286.155426 82.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267350 PEPMASS=438.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2Y89BQT8CV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC(=O)C(Oc2ncc(Br)cc2)=C1c1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C18H16BrNO5S/c1-18(2)15(11-4-7-13(8-5-11)26(3,22)23)16(17(21)25-18)24-14-9-6-12(19)10-20-14/h4-10H,1-3H3 INCHIAUX=XCNHDBDVIVAJHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267350 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267350 SCANS=3432 43.027431 76.163536 76.021927 282.159973 105.928482 106.89035 115.055511 143.866974 121.029251 94.681229 128.063248 184.119904 129.069916 722.348328 130.078064 1853.70813 139.054276 148.493118 140.06192 1654.193115 141.060928 56.855396 141.070297 2808.49585 142.087479 85.466919 155.072815 65.127724 155.944061 1135.158203 156.055847 210.642853 157.064194 981.940735 157.941406 439.4216 157.958206 110.278419 158.072067 2244.981934 159.081436 98.702759 168.05687 418.413361 171.080643 212.347626 173.954865 2200.906006 175.952591 744.109131 205.086349 82.982147 209.063126 242.490097 219.046997 977.305969 221.064331 124.830353 223.046387 91.486992 225.948257 140.105469 227.948578 25.841892 237.059006 275.73111 247.041168 236.075485 247.05043 35.656666 265.052979 237.43042 284.073608 50.718639 311.996277 54.475742 313.007904 435.847656 313.075562 51.994938 315.009125 95.20649 325.979706 229.23317 341.00528 214.507401 343.002228 197.445709 363.998444 106.914413 391.995605 4146.793457 393.992645 2275.945312 395.01178 28.013945 419.991272 1243.550537 421.988678 529.827148 438.00061 821.268677 END IONS BEGIN IONS TITLE=CCMSLIB00016267351 PEPMASS=294.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Promolate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1 INCHI=InChI=1S/C16H23NO4/c1-16(2,21-14-6-4-3-5-7-14)15(18)20-13-10-17-8-11-19-12-9-17/h3-7H,8-13H2,1-2H3 INCHIAUX=GMISKEUWHIRDNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267351 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267351 SCANS=3433 39.017212 490.872772 41.033463 1178.237793 42.028137 3299.989502 43.025127 144.05777 43.048717 570.411194 44.044914 167.034302 45.028713 1007.756836 51.018909 738.403931 55.013985 1190.14563 56.045582 971.020386 57.053715 1314.265503 67.052727 161.670059 68.018814 29.884605 68.046616 1097.058105 69.031181 969.924683 69.066109 130.448181 70.038765 2075.658447 70.049248 56.595295 70.062637 12416.03418 70.070435 133.530167 71.059669 106.393082 72.078705 342.184387 73.026169 2780.020752 77.03653 9072.130859 81.053993 77.578117 84.079178 4346.221191 85.050552 281.941071 86.058235 2485.671143 86.09462 1285.642212 86.099014 264.706482 87.066551 2496.665527 87.073921 57.511086 91.053314 506.567688 93.07003 63.831215 95.047768 4971.333008 96.081512 148.86705 99.042801 24085.105469 99.742813 29.835285 99.770973 17.324701 100.074738 16194.375977 100.087387 39.122009 100.092842 75.080101 101.011902 26.181887 105.044807 223.905273 105.068985 93.493011 107.048302 8015.531738 107.060516 74.80162 107.084175 227.12326 112.074562 259.942535 113.058823 2588.247314 113.064316 72.034393 113.08152 328.682312 114.066986 14817.523438 114.090652 56623.4375 114.104004 316.822571 114.401268 41.672279 114.40799 23.110786 114.76049 13.336287 114.888962 10.278336 114.90181 34.265915 115.052528 208.467209 115.087883 96.45018 130.085434 149.537003 132.101578 1623.005371 132.108566 34.436916 135.080109 8615.100586 135.095688 15.450344 145.061478 64.663239 163.074951 282.360962 186.112839 59.790691 200.129074 1003.013733 201.136566 15175.374023 207.100449 229.503632 294.171234 294.673401 END IONS BEGIN IONS TITLE=CCMSLIB00016267352 PEPMASS=571.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZ3451 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2 INCHI=InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36) INCHIAUX=FJAOGFGHTPYADT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267352 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267352 SCANS=3434 39.016685 523.393738 41.03289 1341.796387 55.050488 5508.373535 55.055748 123.133209 57.067131 666.637634 67.051979 442.495667 68.99897 86.287781 69.067574 36300.445312 69.076561 907.291992 69.314079 109.132729 83.084579 715.058533 102.032494 73.475403 111.116348 1744.404907 111.136902 84.047409 117.043892 1105.891357 119.059692 1890.303101 120.043007 266.3461 145.039597 1173.772095 180.067184 144.819717 207.054047 98.910751 207.088928 127.247719 210.054871 258.513702 237.066025 176.129318 238.071411 305.963715 264.054962 81.901627 265.061188 2594.068848 316.992798 3031.038818 317.016144 113.781441 318.990936 3587.986084 342.972015 2099.446777 343.964813 136.427994 344.969604 1856.128906 460.978455 45.772312 461.001923 177.194916 461.024658 38494.765625 461.046844 538.649658 461.655914 27.377031 462.286987 34.386158 462.407257 45.761406 462.818085 31.821501 462.963501 42.278656 463.022766 40650.402344 463.045776 549.908569 463.807861 12.158469 464.073792 56.147564 464.764282 52.850655 555.006042 105.30603 571.132385 196.447495 571.155823 125.287781 573.133911 491.908966 END IONS BEGIN IONS TITLE=CCMSLIB00016267353 PEPMASS=301.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=S-Etifoxine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC1=Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1 INCHI=InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20) INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267353 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267353 SCANS=3435 44.007912 1789.725586 44.011734 82.476791 46.060318 439.246887 51.018265 160.17041 72.041611 530.314575 77.036797 1866.603271 77.050423 60.34132 79.052139 313.411743 89.037529 629.458557 90.049591 105.009636 91.054047 204.891754 93.056168 463.922211 95.046783 77.071281 98.998764 74.931595 102.045387 140.674744 103.053207 10848.224609 104.048729 64.88475 116.048698 2475.432129 117.056595 26865.931641 117.068298 263.141327 117.377029 17.746723 117.825691 15.220448 125.015045 1102.663696 126.008736 64.202209 127.013939 44.423355 128.025406 1646.838135 128.039093 13.109879 130.021072 53.360935 134.060455 115.574257 144.056 166.90007 151.018982 82.729637 152.025864 17908.025391 152.034836 135.191971 152.043137 47.691071 153.129959 25.195345 154.022507 1390.299072 164.024628 59.192066 165.072601 62.11916 167.075531 81.475128 167.085617 128.661926 177.068619 196.756256 178.069733 69.491318 178.07753 198.975372 180.081223 969.030579 180.09317 21.265091 194.095932 1216.155396 195.104599 1761.261841 203.070282 140.605789 203.077362 99.994225 213.665375 30.436308 215.050476 200.638336 221.082214 71.35041 228.059937 157.778992 230.072769 9494.097656 230.092819 59.317631 232.070755 581.174438 238.043747 507.71225 256.053864 686.779785 259.10437 43.861176 301.112274 60.238121 END IONS BEGIN IONS TITLE=CCMSLIB00016267354 PEPMASS=538.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-351647 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1 INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37) INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267354 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267354 SCANS=3436 132.042114 78.004974 153.069504 733.129944 181.064774 8794.788086 181.079208 67.429779 334.062927 2407.512939 END IONS BEGIN IONS TITLE=CCMSLIB00016267355 PEPMASS=460.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Revizinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CON=C(c1ccccc1)c1cc2c(cc1)NC1=NC(=O)CN1C2)C1CCCCC1 INCHI=InChI=1S/C26H29N5O3/c1-30(21-10-6-3-7-11-21)24(33)17-34-29-25(18-8-4-2-5-9-18)19-12-13-22-20(14-19)15-31-16-23(32)28-26(31)27-22/h2,4-5,8-9,12-14,21H,3,6-7,10-11,15-17H2,1H3,(H,27,28,32) INCHIAUX=VHDUUXNHZLBGHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267355 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267355 SCANS=3437 42.028316 101.173721 50.010654 36.938492 51.018646 585.673035 55.025146 338.015442 77.036636 5766.677734 77.043098 83.753311 77.048355 53.255692 83.083801 37.611134 95.047424 112.147346 103.040581 267.894379 104.048615 6860.344727 104.05397 97.235428 104.060532 67.251228 105.043617 176.190613 112.111351 42.14093 116.04892 101.671341 117.05806 122.147705 118.051834 67.232048 129.04393 503.027222 130.052551 1712.026855 143.059631 56.264133 156.055466 112.725517 157.05632 35.332951 158.071625 1005.112488 159.078003 1683.529541 159.985779 10.221317 160.075821 50.078777 160.092209 38.021271 185.058853 1226.056274 185.081345 205.188049 186.083771 54.845062 186.088989 32.466496 187.02652 14.196827 187.073776 7280.836914 187.097336 67.248009 204.074493 31.743195 205.076355 51.933323 205.083313 25.70134 211.060913 413.250854 213.071213 33.415321 219.09082 33.865761 231.079422 51.792202 232.087204 3697.070312 232.100754 34.477936 233.095566 87.818604 233.101303 24.190594 234.104462 83.928162 235.100632 31.908381 245.089493 32.352161 259.095825 52.618168 261.114349 822.119507 287.092865 175.012344 288.898224 32.248192 289.04425 28.795918 289.091888 39.18531 289.108612 42112.800781 289.129608 327.05072 290.007141 22.348976 290.14624 10.40738 290.153503 31.51046 290.328918 16.384277 290.471313 20.614521 290.606567 25.251419 290.817261 27.672108 291.100189 54.240253 291.254852 10.188034 305.102234 36.69994 306.108521 49.679302 END IONS BEGIN IONS TITLE=CCMSLIB00016267358 PEPMASS=268.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1023584 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CCc2c(C1)[nH]cn2)N1CCc2ccccc21 INCHI=InChI=1S/C16H17N3O/c20-16(12-5-6-13-14(9-12)18-10-17-13)19-8-7-11-3-1-2-4-15(11)19/h1-4,10,12H,5-9H2,(H,17,18) INCHIAUX=GKNHGZIVTFCIOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267358 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267358 SCANS=3440 41.039154 175.421036 51.023003 186.531158 53.039288 232.350983 55.01796 1673.678589 55.023659 98.451004 65.038857 392.467743 67.054344 8078.438965 68.049324 178.879181 72.080101 145.590836 77.038689 5585.126953 77.048386 123.920181 78.03389 503.81958 79.054436 242.60405 80.049469 2208.650635 81.044945 1083.77356 91.05481 608.900635 92.050163 444.319641 93.057335 1156.265381 93.643295 83.561157 94.065025 23247.839844 94.072914 128.70845 95.048859 288.000488 95.054543 145.912567 95.060265 3259.640381 103.0541 173.885513 104.049614 9126.607422 104.055992 133.347916 104.066528 154.049057 105.044022 949.452209 105.070007 22.26203 106.066399 98.56163 107.06015 753.777283 117.055504 113.670959 117.0606 89.042427 118.065132 2789.064453 119.060455 3199.677979 120.080696 10778.609375 121.055748 13.131293 121.075851 51028.949219 121.082718 208.194473 121.087563 472.279999 121.395462 16.319262 121.872009 26.279514 122.281334 20.583836 128.049667 1070.751831 129.070694 273.531708 130.065598 62.686275 132.04155 136.295288 132.080002 1544.385742 146.059906 288.011871 149.070923 8302.59375 149.087067 21.070707 149.733398 12.357704 174.091125 2112.537109 268.144287 4357.872559 END IONS BEGIN IONS TITLE=CCMSLIB00016267359 PEPMASS=328.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BENACTYZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3 INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267359 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267359 SCANS=3441 42.033264 77.397453 44.049728 2687.755371 44.054321 31.077436 44.057217 60.73143 45.033806 1230.050659 45.041985 60.066307 46.065384 113.358238 51.023441 60.469315 56.050282 305.120331 58.065086 178.691849 70.06562 148.123047 72.080826 7629.641602 72.088631 162.912918 73.028473 4883.504395 73.040077 29.215347 74.096588 845.639832 77.038628 6118.900879 77.048431 67.743988 86.096153 674.951172 87.067482 288.065582 90.091782 130.288574 95.04911 339.1633 98.097305 286.576294 100.112144 17088.537109 100.124184 129.77475 100.205406 31.674511 100.240738 20.066101 101.106056 80.079041 101.158379 11.225832 103.053772 38.515556 105.024368 90.941124 105.033501 19612.990234 105.044792 295.0336 105.050789 32.275841 105.457237 15.576313 105.742401 17.138174 116.106415 761.630371 118.122719 12826.204102 118.129044 117.629242 118.136635 65.733704 149.059158 41.841286 152.062271 399.888428 165.069138 424.947876 167.085495 3211.51001 183.080826 3474.89624 239.106964 833.481445 310.1828 272.763916 328.186188 128.380081 328.195923 52.261753 END IONS BEGIN IONS TITLE=CCMSLIB00016267360 PEPMASS=260.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=eperisone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1 INCHI=InChI=1S/C17H25NO/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3 INCHIAUX=SQUNAWUMZGQQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267360 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267360 SCANS=3442 35.999908 43.454105 37.008301 51.091957 38.015289 68.999443 39.023174 441.321686 39.02602 76.757881 41.039066 864.615356 41.043354 95.072403 42.034214 732.056458 44.049889 1541.541016 44.053738 56.66172 53.038391 222.152145 55.054382 6119.224609 55.061699 28.042038 56.049633 350.805359 67.054764 171.132065 68.049728 66.07045 68.058304 53.216763 68.82959 16.90044 69.069862 2328.168213 69.080276 12.83995 69.812981 12.133762 70.065178 7167.387695 70.074036 203.472168 71.061813 45.081654 77.038033 410.791138 79.054214 718.496704 79.060394 73.490227 81.069016 38.39286 82.064949 102.521614 83.072678 604.093567 83.075722 25.839973 91.054321 85.662148 95.049973 42.4711 96.081352 798.610901 97.804459 13.180841 98.010338 27.514315 98.04187 20.993143 98.04705 32.671356 98.05748 20.39706 98.066933 37.133194 98.073891 83.669609 98.086632 113.6436 98.096336 74029.09375 98.108833 819.869995 98.246635 21.744387 98.383957 89.264473 98.39016 39.637173 98.581726 15.272496 98.652061 14.524709 98.671364 17.436384 98.709641 14.998207 98.787849 13.978879 98.808342 12.071829 98.853462 23.644278 99.06649 18.458311 99.093018 238.55072 99.501144 21.350019 99.609276 19.568056 99.931381 11.677234 100.097862 75.425537 100.103439 17.61779 100.143875 10.069086 103.054375 358.16629 104.05835 75.19072 105.069756 628.09906 117.070396 335.93988 119.085999 37.328072 120.091164 43.994656 123.080368 157.550812 133.06517 1105.624512 133.076477 232.561432 134.078476 22.104343 143.085739 34.721653 145.100128 67.920692 175.111725 96.166954 END IONS BEGIN IONS TITLE=CCMSLIB00016267361 PEPMASS=501.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tritoqualine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O INCHI=InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3 INCHIAUX=IRGJVQIJENCTQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267361 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267361 SCANS=3443 44.049606 295.815399 77.040237 86.222885 91.055779 138.25116 121.064796 415.0513 121.087631 34.222363 133.052109 49.536182 133.066315 18.196569 136.05217 45.792816 147.069168 58.909126 161.058701 73.962723 162.09227 63.864883 165.055145 115.90686 177.055511 72.301353 179.070648 963.469482 189.055405 44.447517 189.078308 120.543831 190.063339 59.797241 190.085831 26.035391 191.059311 32.639774 191.071991 150.405548 205.074051 2194.072021 205.083466 81.948013 206.074738 61.852894 218.081497 213.870132 220.083084 60.519783 220.096909 28460.205078 220.114288 124.158836 221.045868 28.856606 252.082153 47.086594 280.116516 47.837936 312.086304 85.787331 335.161926 102.469185 340.084351 83.375656 350.100922 22.450209 350.138489 39.26469 352.11615 65.657028 352.124695 76.808464 354.097412 39.96212 354.136505 33.270275 365.087738 29.597332 366.09967 43.469959 367.103851 138.042038 368.113983 273.677124 378.101776 68.721176 378.132324 31.211847 379.104126 21.392019 382.092865 319.854492 382.164032 17.875002 384.14624 27.670298 392.114319 92.723244 394.091827 581.299866 394.10553 29.249029 394.130981 23.404924 395.138245 26.823076 396.107788 39.926762 397.152069 111.065941 408.106537 131.428452 408.115082 15.575402 408.140503 21.303558 408.150024 36.042046 409.13739 96.4981 411.116943 84.071625 411.132935 1199.883179 411.159424 20.775257 412.104187 108.277634 412.129486 75.266747 412.150574 38.370686 412.178192 16.545135 423.131195 312.855377 424.182159 39.992901 426.115479 47.858772 439.156006 110.425461 440.154022 29.411652 440.170502 998.233704 441.146332 41.590595 452.171356 213.241989 457.238068 22.49239 458.170776 51.991302 483.208466 48.939167 483.215729 102.115768 501.218201 109.097351 501.22406 231.050156 END IONS BEGIN IONS TITLE=CCMSLIB00016267362 PEPMASS=306.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dapoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(CCOc1cccc2ccccc12)c1ccccc1 INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3 INCHIAUX=USRHYDPUVLEVMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267362 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267362 SCANS=3445 46.065315 1750.711304 55.017834 76.291061 58.066231 50.22929 77.03772 301.588409 91.054176 2516.656738 91.064941 49.439957 101.039879 26.152142 102.046394 52.028942 103.050758 41.863079 103.056007 51.787319 115.054123 3112.159424 115.060814 53.626564 115.06707 38.840736 116.061401 198.892456 117.070045 8291.614258 117.077675 163.882523 117.085632 66.180824 126.047966 97.791328 127.025589 20.438753 127.054321 13185.658203 127.065849 134.982727 127.070435 20.273586 127.122978 20.161083 127.844421 18.445412 128.042496 12.052923 128.074738 47.32476 128.083374 53.842995 128.10498 25.117611 128.147018 15.82549 128.203705 16.294966 129.059372 92.668564 129.069839 17481.783203 129.082962 139.383881 129.161514 10.52939 129.561172 16.962523 129.873611 11.230349 130.050537 28.189589 134.097168 44.985523 141.069611 116.203743 143.048721 73.966858 144.054001 86.562538 145.064529 2711.400391 145.077484 44.654827 153.070206 447.464722 155.060242 3373.193359 155.070526 79.203873 155.086182 995.302307 156.056686 118.679718 157.052094 72.161697 157.064819 25511.396484 157.074402 42.347626 157.079773 140.487625 157.154434 23.488256 157.173615 12.100144 157.651993 11.346209 158.00621 12.308636 158.190887 17.132105 158.462906 11.764 158.868469 15.03985 165.070862 195.196976 168.056671 54.876762 169.06601 27.925552 183.080673 4835.579102 183.089066 53.285267 190.078506 18.292068 205.100388 134.957733 215.084015 174.540482 233.091339 42.649109 233.096924 638.762207 261.125458 719.431763 261.141907 41.077171 END IONS BEGIN IONS TITLE=CCMSLIB00016267363 PEPMASS=575.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mioflazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C29H30Cl2F2N4O2/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38) INCHIAUX=VWXFUOAKGNJSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267363 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267363 SCANS=3446 42.034153 33.595158 56.049927 104.907936 68.049286 127.257454 69.045494 67.47303 69.056786 31.631966 70.064743 87.527687 80.051208 36.214596 81.044579 45.884823 82.064842 108.391205 83.060066 105.263626 84.080406 79.864021 95.06002 28.816065 96.067558 54.585335 97.076012 7635.092285 97.086021 98.935707 98.072723 74.338158 98.084305 274.21994 109.044815 757.977966 109.087769 12.951476 110.083755 52.4622 123.062149 89.106354 123.091225 28.32464 124.099144 66.022766 125.070679 18.086088 137.108826 64.152039 147.060623 277.97937 149.076111 186.891464 173.990433 36.924938 175.985046 28.020048 203.06868 46.986675 203.99855 34.185089 285.042969 751.106995 285.051941 11.175126 286.058594 48.327919 286.140381 31.07328 287.034943 26.936821 287.041107 619.435425 300.155426 57.578609 327.158691 39.267422 327.167053 392.345123 328.15979 122.619461 328.17511 6384.310059 328.195557 32.342453 328.222473 16.79542 329.168701 160.616669 329.201477 16.698969 341.098206 14.067325 341.113983 15.826542 341.160187 41.481663 341.182831 5480.038574 341.197021 76.449295 341.206421 18.251894 343.081879 12.87396 343.186859 43.362568 369.176605 81.139198 386.204742 518.600647 530.158081 1544.383545 530.182495 20.900974 530.190552 25.234299 530.200134 19.571283 532.156494 1040.87561 532.1745 58.073818 533.155762 110.800728 END IONS BEGIN IONS TITLE=CCMSLIB00016267364 PEPMASS=376.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linifanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)Nc2ccc(-c3c4c(N)n[nH]c4ccc3)cc2)c(F)cc1 INCHI=InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28) INCHIAUX=MPVGZUGXCQEXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267364 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267364 SCANS=3447 65.038383 40.061588 79.054405 164.386658 80.050056 52.016487 106.065086 700.289001 109.044067 57.359127 111.047691 1301.01123 115.054634 54.576057 124.055351 164.934006 126.071518 2062.302246 128.061447 48.719753 133.063141 78.315865 141.067215 51.79216 151.055069 24.45513 154.064606 223.878448 156.081116 105.084846 164.049332 54.423138 166.064392 317.950439 167.072998 431.205078 168.068024 67.474586 178.066757 116.690796 179.060394 220.849106 180.080994 274.107208 181.070267 17.436405 181.076416 301.571869 181.087585 235.520523 182.060043 292.982635 191.059738 339.734253 191.06929 65.772484 195.090088 36.324505 196.076828 51.024475 206.070602 115.586784 206.075684 226.201279 207.054779 882.261963 208.086609 625.557678 209.07106 246.453888 210.071503 33.221642 222.088547 40.246502 223.085724 110.319695 223.097198 500.621674 224.094818 26.454344 225.113785 2126.363281 233.079193 27.60944 233.085907 50.82082 234.065659 733.461792 234.076233 81.585732 250.084961 35.130753 251.081329 68.278908 251.093124 19576.328125 251.110565 90.781685 251.327377 19.110914 252.223694 14.065001 252.809387 22.243845 253.286636 14.757283 376.156677 1318.802002 376.161743 45.362064 END IONS BEGIN IONS TITLE=CCMSLIB00016267365 PEPMASS=499.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fpl 55712 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCC(O)COc2c(CCC)c3c(cc2)c(=O)cc(C(=O)O)o3)ccc(C(C)=O)c1O INCHI=InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33) INCHIAUX=LMQBMWHHGVZWMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267365 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267365 SCANS=3448 43.018269 707.549133 43.054909 165.526932 79.054062 82.056831 91.055527 87.542244 107.049744 227.459045 111.043045 179.296646 121.064842 256.859406 123.042198 82.694122 131.049194 91.534805 135.043762 56.439152 137.058456 348.009644 149.060059 583.133789 151.076416 113.836487 153.055161 95.645035 159.078674 73.871552 165.055084 142.776001 165.090881 171.52977 179.069702 146.885284 191.106827 1862.732178 195.102158 273.381805 205.084885 43.609852 207.027481 168.346695 207.102676 159.073654 209.082413 75.91893 209.117325 108.913353 215.10318 118.226875 220.035126 163.455658 233.043228 52.889019 233.116867 469.365112 249.075714 5732.501953 251.128372 138.609833 261.071991 54.772537 287.092102 646.387817 415.142609 53.8046 457.185516 3300.941895 457.217926 91.396332 499.195892 138.367035 END IONS BEGIN IONS TITLE=CCMSLIB00016267366 PEPMASS=571.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162705 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cc(Cl)c(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1 INCHI=InChI=1S/C25H20BrClN4O3S/c1-34-23(33)15-8-10-20(19(27)12-15)28-22(32)13-35-25-30-29-24(26)31(25)21-11-9-16(14-6-7-14)17-4-2-3-5-18(17)21/h2-5,8-12,14H,6-7,13H2,1H3,(H,28,32) INCHIAUX=XXLWDVFUCDZVIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267366 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267366 SCANS=3449 105.928589 2374.618408 107.926239 2280.456299 132.939911 2741.041016 133.93689 122.676552 134.937836 3379.616455 152.063049 164.684952 165.070297 721.796265 166.078293 348.804688 178.07756 274.812439 179.084244 607.804749 180.096649 90.428459 181.101471 511.76828 192.080322 512.784424 194.096893 222.325546 204.081009 133.095825 205.075165 245.281174 206.105164 144.181152 207.092209 548.231812 210.036484 96.734314 212.039764 93.455238 218.096481 143.877396 220.099945 1097.737183 221.108017 1732.226929 225.06163 816.755615 236.051071 83.107117 238.039978 85.01339 239.063141 517.445557 246.102432 773.786987 250.055252 372.128906 251.077438 186.137283 253.081009 247.384094 264.056458 287.232605 274.002228 146.149384 278.076477 1024.152832 279.082489 3179.555176 281.07724 197.376999 283.986023 96.040169 312.015289 60.560253 315.949066 90.265686 316.96051 176.174057 317.949677 99.464424 318.960632 242.720917 319.978088 174.489685 325.017181 122.622993 327.021698 177.776581 358.002167 2163.001465 359.998688 2543.342041 360.991608 115.910477 385.995911 10092.244141 386.015259 91.696243 387.993591 10869.142578 553.012939 285.045105 555.006104 367.054382 575.010559 123.062744 END IONS BEGIN IONS TITLE=CCMSLIB00016267367 PEPMASS=307.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Soquinolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCN(C=O)C2 INCHI=InChI=1S/C17H26N2O3/c1-17(2,3)18-9-14(21)11-22-16-6-4-5-13-10-19(12-20)8-7-15(13)16/h4-6,12,14,18,21H,7-11H2,1-3H3 INCHIAUX=GMJHUSJLZXFFQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267367 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267367 SCANS=3450 39.00956 173.44017 39.961468 51.229431 41.026585 548.564941 43.006058 187.232025 44.038025 313.804413 56.041771 5613.812012 56.051361 75.877563 57.025478 118.953133 57.062248 3968.609375 57.066917 188.301758 58.056881 282.396057 70.059761 132.718399 72.040085 258.636902 74.055573 3668.306641 77.034302 285.126678 79.050873 59.731804 86.056114 349.615387 91.051239 2527.560303 93.066345 422.5383 103.052132 722.092102 105.068588 1156.237427 107.047806 337.840881 115.053024 381.304565 117.069191 297.129608 118.063484 228.898209 119.072273 261.319733 119.08493 278.920898 121.063957 3252.1875 123.079887 14.686813 129.06958 539.980896 130.06424 519.925537 131.049942 365.243805 131.084885 816.047119 133.064407 1848.271118 134.095718 169.183945 135.080322 501.801117 141.07048 243.038132 143.083221 101.158577 144.055542 562.677612 145.052048 319.152985 146.059509 763.153076 147.066589 929.38501 147.071762 49.805698 147.078583 495.269653 149.061279 59.611786 149.096939 107.742302 150.091339 918.928406 152.10585 115.575989 158.096359 809.218994 159.080734 3162.748779 159.85997 21.159489 160.087372 93.365799 162.091232 578.956177 171.079681 138.010742 174.05191 112.380272 174.0896 237.563782 175.061142 267.911713 175.066833 191.374344 176.107101 1440.493042 177.091187 421.833466 178.086792 1426.527832 186.091614 705.215393 188.106888 992.755554 190.086517 506.370728 190.216949 27.794506 204.102081 4264.091797 205.132248 235.842621 206.117615 473.710754 216.102264 6167.062988 216.114349 106.037521 223.144089 5357.943359 233.129639 289.687469 234.11142 441.124451 251.13884 8528.982422 251.163574 99.439835 252.135727 74.465797 307.191315 27.758234 307.201477 132.002029 END IONS BEGIN IONS TITLE=CCMSLIB00016267368 PEPMASS=435.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-6186 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(Oc2c3cnn(Cc4c5cccnc5n[nH]4)c3ccc2Cl)cc(Cl)c1 INCHI=InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28) INCHIAUX=FZBAOOQVQXATRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267368 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267368 SCANS=3451 51.013729 563.564819 77.034393 5129.214844 78.029465 8476.266602 90.029655 113.594933 92.046005 161.2491 96.041725 379.963715 102.034172 162.600922 103.027672 105.749702 104.047798 74545.1875 104.059944 1104.439575 104.343964 84.152374 104.351334 63.095531 104.747566 43.980656 104.991867 25.711008 105.006355 44.903271 105.043129 7717.34375 129.0439 171.616669 130.039261 138.617874 132.004318 108.055641 132.024475 74.095535 132.039993 40.251499 132.05513 125431.304688 132.069199 1501.453491 132.388977 65.462936 132.538239 53.749699 132.736832 12.980654 132.763626 34.652969 132.84581 31.268448 132.92366 21.730354 132.955185 42.268448 133.020737 22.807739 133.033478 57.630077 133.299118 15.442561 133.325974 16.55744 133.342728 40.287792 133.842957 20.885122 134.177505 24.59613 152.013443 1070.576904 154.009674 218.049652 164.013779 495.63678 180.007309 308.108887 304.003784 2064.640381 305.011017 184.171722 305.999664 725.6651 316.004333 916.620605 318.001221 318.681915 435.052734 1966.262329 437.050812 491.410309 END IONS BEGIN IONS TITLE=CCMSLIB00016267369 PEPMASS=587.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Meclinertant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1 INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40) INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267369 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267369 SCANS=3452 91.051247 742.099731 93.068085 112.106689 123.043007 97.925728 133.100708 811.008118 137.058075 132.37616 150.127106 1625.299561 154.084747 73.258102 163.018524 559.591309 164.071579 695.199829 165.01532 313.436188 168.068451 115.180962 176.106369 103.744766 179.036133 1032.58667 181.033173 251.910538 203.036835 1743.397705 204.032394 135.465729 205.03331 282.492401 230.028839 77.287643 231.089401 104.053345 243.030945 192.807556 312.134857 80.258102 366.101959 329.418976 380.20343 90.486664 392.07959 4568.262207 393.042694 45.436192 394.094208 589.278259 409.106506 3404.115967 410.089172 971.689087 412.08371 225.637253 541.201233 2472.061279 543.178162 167.834229 543.197754 426.886108 543.20813 186.584778 543.218079 266.835602 587.205322 6697.89502 END IONS BEGIN IONS TITLE=CCMSLIB00016267370 PEPMASS=463.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DDD107498 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCN1CCCC1)c1c2cc(F)ccc2nc(-c2ccc(CN3CCOCC3)cc2)c1 INCHI=InChI=1S/C27H31FN4O2/c28-22-7-8-25-23(17-22)24(27(33)29-9-12-31-10-1-2-11-31)18-26(30-25)21-5-3-20(4-6-21)19-32-13-15-34-16-14-32/h3-8,17-18H,1-2,9-16,19H2,(H,29,33) INCHIAUX=BENUHBSJOJMZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267370 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267370 SCANS=3453 56.041489 336.428802 70.060265 105.924553 72.076263 1043.604858 84.077774 237.583755 86.057602 387.656891 98.094635 932.807373 100.073242 445.03772 234.071899 85.891884 261.084991 77.185501 305.108124 2221.706787 321.140015 536.940186 349.134613 247.231583 376.183594 121.528824 392.177032 9291.113281 392.230133 60.986572 463.232269 39.233582 463.250397 912.501404 END IONS BEGIN IONS TITLE=CCMSLIB00016267371 PEPMASS=480.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0773 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(F)=CC2(C)C3CCC4(C)C(C(=O)NCc5nc6c(cccn6)[nH]5)CCC4C3CCC12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32) INCHIAUX=GBEUKTWTUSPHEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267371 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267371 SCANS=3454 41.026348 81.305603 42.022316 62.945702 43.043015 117.014275 55.009426 81.033531 55.046585 165.702682 58.021687 133.433487 65.032738 125.141991 67.049545 239.715012 69.064751 657.442444 71.025917 146.912109 71.061737 54.517021 71.081711 36.92038 77.034904 98.480591 78.029739 162.76181 79.050491 633.376648 81.066605 1407.302612 83.081406 320.95697 91.051888 310.903259 93.042801 52.990482 93.067772 1445.581909 95.083206 1774.752441 97.100075 24.254354 99.020752 123.188965 103.026237 138.226913 105.042969 906.091064 105.067978 362.839783 107.083878 3150.151123 108.081512 32.973202 108.095261 75.770592 109.062271 49.387203 109.099281 282.016388 112.054489 1164.278442 116.047607 50.698467 119.085014 128.561218 120.053375 172.277664 121.099945 1276.463257 126.070801 776.633362 128.050491 475.74884 130.066391 201.62619 132.015839 75.607529 132.043549 50.378201 132.055191 37243.574219 132.067368 147.971344 132.388794 17.091255 132.530548 26.780445 132.770584 27.250397 132.937408 24.856195 133.070511 18.522249 133.101624 18.302778 134.108795 52.013416 135.11586 429.082947 138.091385 54.831348 140.050201 7043.145508 140.059402 30.37822 140.066391 105.783455 141.058594 269.72821 142.053009 50.408955 142.066116 1940.055786 142.081512 23.181694 147.065887 319.469574 147.117477 52.296455 149.001328 50.228092 149.063187 10.340104 149.082108 24752.908203 149.094376 77.826118 149.533661 31.12755 149.81488 20.110279 149.947784 10.561516 150.005096 21.089367 150.01767 39.278622 150.078903 153.797623 150.104599 53.642487 154.066071 3172.451172 155.073639 86.374252 155.089752 40.83215 159.116653 38.515789 161.132462 66.012047 163.147812 1113.569336 171.116013 79.720901 284.200714 86.597893 304.207672 3297.221924 304.226257 32.590424 305.203735 102.685837 331.214935 278.335999 331.220306 352.668945 332.199646 73.383667 332.208771 109.431381 333.201111 37.942303 462.263916 220.516815 480.277771 14338.662109 480.306061 127.410019 481.308105 17.407179 482.270569 120.246246 482.584839 26.26605 END IONS BEGIN IONS TITLE=CCMSLIB00016267373 PEPMASS=261.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PFK-015 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1nc2ccccc2cc1)c1ccncc1 INCHI=InChI=1S/C17H12N2O/c20-17(14-9-11-18-12-10-14)8-7-15-6-5-13-3-1-2-4-16(13)19-15/h1-12H INCHIAUX=UJJUKZPBUMCSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267373 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267373 SCANS=3456 51.013878 1458.29541 51.021744 21.430132 77.033958 144.523712 78.029861 4796.012695 78.041962 67.277245 80.045662 45.885693 98.093231 20.440851 101.037537 180.902649 106.027107 1605.625977 117.053513 114.568657 128.048584 1498.737915 129.0439 76.975327 129.056915 1910.702393 140.052414 49.634434 154.065475 947.245605 167.072784 309.576385 182.059723 187.117844 206.096817 414.586609 216.07991 38.352715 217.085068 130.113434 217.090805 94.80957 218.083115 397.108948 218.091904 60.908592 219.094437 66.661018 231.092651 112.709763 232.09996 397.760498 232.108505 72.193703 233.083328 37.521065 233.107086 3477.806885 235.227097 30.537012 242.081848 195.850403 242.087845 247.812561 243.091354 1277.479492 246.078461 173.877502 261.101562 2922.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016267374 PEPMASS=313.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AR-42 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1 INCHI=InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21) INCHIAUX=LAMIXXKAWNLXOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267374 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267374 SCANS=3457 55.046188 213.169922 65.032967 166.774796 77.033859 61.722214 79.050064 51.191036 80.045609 150.856903 90.043167 216.575317 91.051353 9286.214844 91.060867 44.86525 91.653099 11.160583 92.047401 225.066513 105.067917 509.866425 106.0271 67.807465 106.050858 105.392937 107.058685 207.7603 118.0411 209.58699 133.039566 330.657867 133.100662 293.098145 134.046555 161.43924 135.055099 486.194916 135.060669 31.297228 153.068069 12.342566 193.089188 31.710152 207.093063 32.412304 208.072159 34.681938 234.07901 46.777332 252.088837 63.691399 END IONS BEGIN IONS TITLE=CCMSLIB00016267375 PEPMASS=323.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pyranocoumarin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O INCHI=InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3 INCHIAUX=ZGFASEKBKWVCGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267375 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267375 SCANS=3458 51.013794 640.084656 65.03273 3358.901367 65.039719 61.848267 65.517273 39.746269 73.059952 3335.253906 77.034309 8214.004883 79.050102 350.196564 89.037476 432.251373 91.051331 902.723938 91.062698 42.853241 93.030945 5134.753418 93.046524 55.917896 95.046829 770.27124 101.035934 216.452759 102.044746 283.80603 103.052658 5931.574707 103.062149 53.014919 105.032913 516.087097 105.043205 396.313416 105.067833 216.808395 115.054619 209.282547 116.055244 97.355728 117.032555 172.077133 118.039558 103.649246 121.027473 20421.396484 121.038307 256.711456 122.043228 55.273624 122.102882 52.843296 122.146278 21.248756 128.061874 334.268738 129.033508 827.599609 129.04303 318.422913 129.069565 490.915527 131.048248 3595.428467 143.086319 131.751236 145.02887 837.85083 149.023376 138.328339 152.062012 404.475189 153.070129 997.596313 155.085587 6655.706543 155.096756 181.171631 156.05658 201.955154 156.171997 37.644272 157.028702 1583.120728 165.069794 941.555664 167.085754 1678.298584 171.079559 794.671692 173.023376 9326.177734 177.069061 467.605438 178.077316 1355.323486 183.080658 5748.227539 183.093323 185.57962 183.101028 54.223888 191.034317 910.918091 195.079453 350.704041 205.064697 786.420288 207.080597 349.482666 213.053558 134.447784 223.07486 3289.739502 224.072525 85.654221 233.05928 990.179749 249.053207 143.815903 250.862076 122.375618 251.03125 84.756218 251.070831 74228.945312 251.089523 884.727478 251.530548 24.985079 251.922897 18.009947 252.5047 17.243784 252.556488 15.883081 253.691864 34.853241 291.100006 712.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016267376 PEPMASS=298.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-(2-dimethylaminoethyl)-1-(3,4,5-trimethoxyphenyl)urea [CCS=178.666]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N(CCN(C)C)C(N)=O)cc(OC)c1OC INCHI=InChI=1S/C14H23N3O4/c1-16(2)6-7-17(14(15)18)10-8-11(19-3)13(21-5)12(9-10)20-4/h8-9H,6-7H2,1-5H3,(H2,15,18) INCHIAUX=RHXUHAVACBNNSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267376 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267376 SCANS=3459 24.901779 41.143482 42.031792 223.462143 44.047562 589.809692 53.037849 62.735584 56.047977 402.05542 58.063965 103.03511 65.037231 318.456238 70.063934 729.376892 72.079636 9059.361328 72.089951 166.58342 75.043388 22.866308 77.037392 248.318527 79.054031 177.672272 80.048592 244.046036 81.032394 140.852127 81.06971 57.867695 91.054237 203.923187 92.047272 145.118317 93.033546 224.714859 93.056847 320.895355 93.738846 16.832079 94.00399 30.041992 94.040634 1904.065186 94.064903 193.533035 94.077873 77.521835 95.048088 383.002502 96.0429 34.660748 97.028496 64.104317 97.064613 19.596815 104.048195 68.913162 105.056786 77.168396 106.041885 71.006149 106.0578 38.258301 106.064384 1005.926392 107.04821 241.181229 108.043884 55.534931 108.079704 45.976955 109.027473 110.929459 109.065018 149.604462 111.043343 85.97477 116.049065 150.939713 118.064705 341.978241 120.04406 100.111626 120.080376 862.430786 121.052078 892.573608 121.069321 83.084686 122.035423 132.160568 124.041649 202.217636 124.052345 154.790359 124.075188 100.89003 125.023239 105.029205 125.060059 396.287323 130.064926 129.400665 132.044617 241.185226 132.081085 82.025337 134.059525 1370.451538 135.043915 35.573956 135.054413 95.194939 136.039429 140.10437 136.075882 668.486267 137.059998 238.387558 138.055939 151.979858 140.045593 74.864265 146.061249 109.40184 147.068344 239.940018 148.05127 66.220543 148.07515 1284.650391 149.074524 31.316118 150.057098 195.035614 150.085419 39.777542 151.075134 140.839569 152.031921 120.436203 152.045883 67.003136 152.070374 1306.271362 152.079254 33.174942 152.154282 24.955097 153.054596 433.306244 159.066238 129.885483 161.048996 53.358444 162.054703 370.601471 163.071823 57.01347 164.033813 747.521179 164.05896 116.246552 164.070953 2059.506836 164.086914 67.890617 165.065445 128.387039 166.086502 382.180023 167.057114 207.776184 168.077957 1029.609741 168.094177 46.163197 175.059708 25.184736 176.070618 214.368729 177.078949 1014.536743 178.049072 108.341049 179.018021 74.237511 179.046143 86.992172 179.061661 25.709707 179.081085 55.678864 179.094208 4043.670898 179.105118 82.906837 180.065918 1607.762451 182.08226 307.749908 183.064011 20.940905 192.05304 82.532745 192.089325 2992.005615 192.101746 66.931976 193.075897 49.71006 194.044556 1324.108643 194.069092 254.278641 194.082153 391.609222 195.038437 30.384228 195.088821 605.320068 205.060059 47.892941 205.075012 67.483513 206.044495 346.663422 207.07692 195.732208 208.082993 329.118805 208.0979 424.093353 210.064377 356.705383 210.113037 2609.202881 210.120804 320.153931 211.12204 52.227795 219.071899 140.547714 219.078644 232.477356 220.084442 1219.266113 221.060654 19.299799 221.083893 44.203327 223.071167 1311.161133 223.080566 36.973045 225.088318 59.830963 237.087158 1534.977539 237.098846 96.963547 238.107224 87.891151 253.118271 18946.564453 253.161621 41.41925 254.145203 22.271652 255.118835 45.331753 END IONS BEGIN IONS TITLE=CCMSLIB00016267377 PEPMASS=456.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SMP-028 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)NCCn1c(-c2ccc(N3CCOCC3)cc2)csc1=Nc1cc(F)ccc1 INCHI=InChI=1S/C23H26FN5O2S/c1-25-22(30)26-9-10-29-21(16-32-23(29)27-19-4-2-3-18(24)15-19)17-5-7-20(8-6-17)28-11-13-31-14-12-28/h2-8,15-16H,9-14H2,1H3,(H2,25,26,30) INCHIAUX=NBGPMRBRSOZDOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267377 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267377 SCANS=3460 44.047455 4415.961426 44.055 85.131065 57.055305 209.495255 58.027363 1012.466919 70.027809 109.444458 100.902557 61.232372 101.060043 87.268196 101.07048 37804.160156 101.085335 269.487091 101.700935 21.246861 101.847221 34.283237 101.902237 40.840252 101.924438 22.028658 118.067863 145.135788 122.042252 79.328232 128.049622 112.218842 128.061295 62.93528 129.056931 736.90802 132.080612 182.284927 135.026352 191.887192 136.054703 73.558006 137.052429 183.356949 147.026108 93.107048 150.035889 123.265144 156.078781 97.564209 158.096848 77.170357 160.023682 42.173645 162.036911 230.586655 163.067047 93.846825 163.100021 85.09745 164.038651 82.110023 168.022659 79.506836 173.029709 321.475372 175.044418 341.142303 176.105042 279.695709 187.098022 1029.294556 188.040939 279.012543 189.10556 52.719646 190.053482 156.19606 194.063828 203.04895 200.054932 39.349339 201.051239 33.215034 201.059082 73.575226 206.068451 82.8554 208.079575 365.740204 218.063492 305.973145 219.069839 467.307953 233.073029 51.656197 234.081055 366.100372 244.14621 117.644287 245.151154 44.226204 258.0672 91.126617 259.073395 232.824524 260.08493 237.126434 261.092743 143.077286 262.083191 29.563236 270.060089 61.226719 283.122406 103.407166 284.074127 46.904881 286.103973 61.282295 288.116547 663.151917 290.10965 47.801945 297.070343 101.494179 297.076294 439.464081 304.110657 3351.415283 304.134033 117.721901 329.109253 332.750183 338.114868 74.630363 355.115601 2514.76001 356.12207 5330.536133 369.133179 36.070457 382.137299 1505.562134 383.166565 47.723801 399.165619 1313.454102 401.172516 53.338264 425.144257 48075.050781 425.168976 426.053162 425.215485 30.614521 426.092377 41.440819 426.125153 76.949623 426.742706 30.622536 426.988037 29.364653 427.346924 29.207167 427.858154 14.084626 427.870361 14.452682 428.139343 115.550545 456.191559 73.732559 END IONS BEGIN IONS TITLE=CCMSLIB00016267378 PEPMASS=362.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tiopropamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C24H27NS/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2 INCHIAUX=NUWWGCMQIKROIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267378 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267378 SCANS=3461 39.020214 171.412766 41.036335 364.576843 44.047737 2137.349609 44.977177 5582.882812 57.055798 138.030579 65.037506 525.240906 70.06459 238.917191 72.080055 320.546997 73.009926 3292.572754 73.560318 21.613678 77.03788 294.116913 79.053612 340.21344 86.095306 73.627029 91.04612 79.116447 91.053314 12512.738281 91.064529 68.553543 91.767899 15.938963 92.06955 31.410461 103.053673 68.186943 105.069206 272.921448 109.010216 8018.871582 111.006439 138.641602 111.025642 299.198151 115.053726 2077.42627 116.062294 659.830139 117.069283 4555.90918 118.077415 498.121887 122.95591 42.753155 123.003517 72.543037 123.025864 43953.511719 123.039398 245.287811 123.048225 18.716936 123.692535 11.633608 124.051598 30.230759 124.11795 12.393168 125.022484 958.004028 134.019302 250.244339 141.067871 56.604599 149.041779 4376.634277 149.052994 59.639954 151.035843 61.959942 151.057663 22018.097656 151.072174 145.178131 151.076675 32.772911 151.708298 16.425274 152.033768 23.462835 153.055801 222.764847 165.069366 1273.478638 167.085678 5471.760254 179.087524 119.315369 193.102097 53.946312 195.115768 100.473564 197.13736 25.831249 252.174973 3681.54541 362.193573 4345.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016267379 PEPMASS=403.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Org41841 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2c3c(N)c(C(=O)NC(C)(C)C)sc3nc(SC)n2)c1 INCHI=InChI=1S/C19H22N4O2S2/c1-19(2,3)23-16(24)15-13(20)12-14(10-7-6-8-11(9-10)25-4)21-18(26-5)22-17(12)27-15/h6-9H,20H2,1-5H3,(H,23,24) INCHIAUX=DVSFSADBOJYPGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267379 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267379 SCANS=3462 41.036327 161.192657 57.068409 3340.078613 57.072643 216.906326 74.005196 1176.851074 90.967194 1425.807983 95.989975 691.598633 116.055214 80.173523 134.060104 697.138367 140.048187 537.695129 153.964645 217.21283 155.061707 204.845871 155.981628 67.038528 158.060394 322.270752 170.045624 214.058701 170.060211 502.886139 180.055191 368.790009 180.068817 168.096451 185.031479 85.769592 185.070786 2890.35376 187.009338 71.365143 193.062805 79.596069 196.062592 319.058441 197.07019 220.019135 198.081528 97.673134 202.030457 1708.71582 208.052536 59.673389 210.065582 440.809937 211.020035 282.136017 212.014359 67.74968 213.032455 176.615723 221.057373 104.0 223.074219 676.830139 225.035141 2040.165283 227.027557 1317.434082 229.044174 876.973572 239.014542 272.364868 240.021011 210.385315 240.05191 58.576675 241.032745 116.519524 242.051086 81.423065 253.030807 76.057671 254.03714 3273.359619 258.014282 87.0 259.023285 1113.202026 268.053436 798.659302 270.015503 1049.483032 271.022552 3741.253906 271.997192 334.195068 275.028992 1067.959961 287.017578 5763.490234 287.034027 89.576935 301.032349 304.908539 302.041382 5662.471191 303.025909 58.307991 315.007324 201.36618 329.05249 2011.421509 329.653259 17.13447 329.740479 26.211533 329.97052 153.09697 330.037048 179975.109375 330.058075 11668.915039 330.311127 79.769333 330.977112 41.942074 330.985718 30.346004 331.022491 224.869339 331.060852 95.845871 331.413849 45.077065 331.466522 13.961469 331.629547 14.86527 331.955688 13.153866 347.063232 3318.696777 403.125183 12464.767578 403.172333 36.076805 END IONS BEGIN IONS TITLE=CCMSLIB00016267380 PEPMASS=527.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4791312 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27) INCHIAUX=UFUVLHLTWXBHGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267380 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267380 SCANS=3463 29.796072 11.0 42.032021 131.0 95.049637 86.0 126.127983 6482.866211 126.145409 125.0 127.74334 44.0 129.390625 11.0 193.137009 70.0 194.116104 86.0 206.240921 37.0 223.037323 51.0 239.177719 66.0 250.051636 32.0 251.379623 11.0 261.158661 173.0 287.179047 54.0 290.041992 204.0 296.048309 115.0 299.196777 70.0 305.192383 21.0 318.033905 62.0 321.17865 164.0 323.030579 47.0 327.16507 83.0 345.18454 108.0 363.186981 54.0 366.045074 117.0 372.203766 94.0 375.170013 66.0 378.184723 71.0 381.159363 58.0 389.164154 84.0 393.174408 51.0 393.186859 98.0 398.759277 11.0 401.159027 92.0 411.183411 65.0 416.413452 11.0 427.732422 14.0 443.156006 595.65802 447.108459 74.0 447.184845 40.0 491.161713 152.0 493.707947 40.0 527.731323 14.0 826.42688 11.0 1003.220398 11.0 1104.741089 11.0 1119.132935 11.0 1279.901123 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267381 PEPMASS=528.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zosuquidar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(COc1c2cccnc2ccc1)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1 INCHI=InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2 INCHIAUX=IHOVFYSQUDPMCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267381 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267381 SCANS=3464 191.065659 16.973425 191.085419 12062.525391 191.09729 200.500565 191.107468 35.703793 220.068375 118.336784 221.076157 5097.198242 221.105606 79.519157 241.082245 15154.929688 241.100403 53.353649 241.118256 11.761816 242.097382 35.906822 286.148468 21.430838 END IONS BEGIN IONS TITLE=CCMSLIB00016267382 PEPMASS=374.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=947257-66-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)C1CC(C)CCC1C(C)C)c(=O)n2CCN INCHI=InChI=1S/C21H31N3O3/c1-13(2)16-7-5-14(3)11-17(16)20(25)24-18-8-6-15(27-4)12-19(18)23(10-9-22)21(24)26/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3 INCHIAUX=ZGTYTFYRCIRWBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267382 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267382 SCANS=3465 39.019814 211.899216 41.035976 387.39035 43.052471 157.123566 44.046532 74.365837 53.036705 167.829163 55.052593 9021.181641 55.060337 93.185486 57.068165 2787.627197 67.053368 78.10965 69.068832 5568.730957 69.077705 42.996777 71.084824 218.308899 79.040245 47.989773 79.054367 91.979828 81.069405 634.017822 83.08461 17413.28125 83.089729 58.75288 83.096283 104.178215 95.084862 62.044243 97.100563 2004.584106 97.816628 12.138222 106.05146 87.95121 119.058647 66.415237 120.067772 126.617271 122.059601 197.865829 131.058472 100.346695 132.066544 175.543655 134.047562 636.490295 136.076157 37.771404 139.146881 406.810089 148.062759 2797.086914 148.075302 257.250732 149.044098 93.792404 149.070786 7112.904297 149.080215 215.866226 149.087662 40.517681 163.049774 240.518509 163.086273 5111.393066 165.066025 143.956039 177.06134 44.833504 191.081543 30213.699219 191.090714 41.821835 191.097931 145.224365 191.53212 22.479471 191.871918 13.280847 192.100677 77.266174 192.167587 12.161954 192.262161 18.710531 192.297455 26.420002 208.013367 34.407516 208.108353 7953.758301 210.183243 40.883705 END IONS BEGIN IONS TITLE=CCMSLIB00016267383 PEPMASS=378.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talarozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 INCHI=InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25) INCHIAUX=SNFYYXUGUBUECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267383 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267383 SCANS=3466 55.053082 182.587662 80.049202 247.537704 91.054703 307.012787 106.064674 89.651436 109.010277 952.364624 109.018593 41.041443 111.005882 78.265686 118.064949 317.434631 124.02066 1461.33252 131.089172 37.366638 132.080536 628.474976 136.021606 476.031891 149.015594 397.272034 167.070389 100.334755 168.079895 121.788536 180.080734 282.828949 212.05159 2345.34375 214.049133 88.609993 227.064667 284.616333 239.063736 19482.503906 239.082474 51.114769 239.993881 13.0 241.057617 532.006348 253.079437 2503.084229 253.092392 74.352821 265.076508 271.028656 267.095306 4385.952637 269.090118 247.652466 280.105591 273.024414 309.141968 2753.553711 END IONS BEGIN IONS TITLE=CCMSLIB00016267384 PEPMASS=573.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chiglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)c1ccccc1NC(Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O INCHI=InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42) INCHIAUX=QNLWMPLUWMWDMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267384 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267384 SCANS=3467 107.048683 62.01429 119.045998 76.271896 120.042145 114.595093 123.023705 6854.160156 124.03598 118.504211 193.089249 386.063019 194.096359 41721.367188 194.107712 321.783478 194.121124 19.365335 194.133926 46.116161 194.501419 21.473066 200.08577 167.16011 206.097015 1023.342224 226.068314 59.892269 240.081604 1415.175415 252.101791 2469.874756 312.13797 2003.722534 316.131958 454.975464 358.142822 2744.745361 410.157623 172.889709 509.201324 632.623108 527.211914 4706.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016267385 PEPMASS=378.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=B254UB9ZBA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21 INCHI=InChI=1S/C18H20FN3O3S/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21/h1-7,20H,8-13H2 INCHIAUX=UPROBLPRPWYJGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267385 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267385 SCANS=3468 42.034115 116.451324 44.049801 249.894897 56.049881 842.917664 58.065136 1159.601929 65.038628 82.467865 68.049614 1072.111816 69.045235 145.217651 70.064102 96.952934 70.066895 126.009644 71.060486 170.384033 71.073296 116.234009 78.045944 83.477242 79.054825 88.695335 80.04937 316.006409 82.066666 70.063484 83.060837 108.21772 84.068176 160.437943 85.076271 373.073456 91.054611 180.827118 92.049751 179.851105 93.03302 57.621346 93.056961 119.341644 93.068802 54.970467 94.065872 379.057098 104.049568 312.559631 105.037483 52.50547 106.06501 1182.297729 107.049454 82.865646 108.045349 146.021896 108.081207 193.323654 109.050911 59.779579 110.0597 121.334717 111.069473 86.268501 116.05014 296.687073 118.05455 40.481148 118.064865 582.04718 119.071983 169.296768 120.044609 157.445267 120.068726 142.034531 120.081421 354.753052 121.052254 403.34082 121.077492 56.156563 122.059875 478.614014 122.095802 57.596245 123.056183 191.266312 131.072525 92.037613 132.044571 535.321411 132.069046 71.040741 133.07666 145.671448 133.089523 60.891266 134.047119 628.969604 134.059982 3435.981934 134.077377 64.245506 134.083313 253.479782 135.046967 46.867882 135.087692 32.687634 135.092026 590.269897 136.072144 378.424957 136.076706 164.054459 137.082138 320.701996 139.069534 36.280254 145.075592 269.802124 146.046616 91.289719 146.060791 975.239807 146.068161 105.242981 146.08342 173.824478 147.05574 446.818542 147.083298 95.189972 147.092651 492.221985 148.075729 2176.933105 149.070236 1362.036865 149.109573 189.326309 150.068115 99.700386 150.091187 210.077972 151.082779 137.084259 157.076843 416.178162 159.052856 100.261917 159.091431 322.883942 160.063934 228.222122 160.076309 330.368408 160.085358 52.304337 160.099625 382.047668 160.110199 48.980923 161.071014 1744.54895 161.084488 220.232254 161.092361 129.251572 162.065292 129.287857 162.078339 3967.379639 162.090973 283.580048 162.11586 81.452438 163.08638 6214.794434 163.097321 278.349487 164.085999 79.792404 172.093735 65.64608 173.071594 420.604675 173.094299 67.0271 174.079422 1116.109741 174.092972 95.543205 175.086731 1467.896729 176.081848 218.304947 176.110229 63.750999 177.085953 66.025986 177.101883 19488.652344 177.11882 257.476532 178.12616 48.42997 187.086121 76.120766 188.117737 2363.285156 189.090088 1759.158936 189.10199 1068.870361 189.114639 35.864723 190.110626 1040.46521 190.134583 49.611637 192.121979 73.554977 202.098953 109.608383 204.113052 6312.729004 205.10968 79.659843 218.128708 4913.865723 218.143936 110.537437 219.081299 41.039135 219.120331 134.944992 219.136749 56571.164062 219.154205 465.198944 219.566437 37.46656 219.575806 40.506138 220.088593 63.745125 220.339249 36.088215 221.137878 191.975388 335.088562 65.965111 336.089661 99.520172 378.12796 6363.657715 378.149628 73.328346 END IONS BEGIN IONS TITLE=CCMSLIB00016267386 PEPMASS=248.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ym116 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2c(c1)[nH]c1c2ccc(Cc2cnc[nH]2)c1 INCHI=InChI=1S/C16H13N3/c1-2-4-15-13(3-1)14-6-5-11(8-16(14)19-15)7-12-9-17-10-18-12/h1-6,8-10,19H,7H2,(H,17,18) INCHIAUX=SHWQRVBJVFBWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267386 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267386 SCANS=3469 52.018169 51.427273 54.034298 2107.11499 81.045013 10386.369141 81.05658 203.769135 82.042633 182.730331 167.073013 49.447704 168.081009 172.705597 180.080414 60.110146 248.120728 116.271255 END IONS BEGIN IONS TITLE=CCMSLIB00016267387 PEPMASS=454.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Netarsudil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(C(=O)OCc2ccc(C(CN)C(=O)Nc3cc4c(cc3)cncc4)cc2)cc1 INCHI=InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32) INCHIAUX=OURRXQUGYQRVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267387 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267387 SCANS=3470 77.03875 12.931734 91.054611 16.765902 103.055801 23.629141 105.069893 72.518898 117.057098 21.406502 131.049332 853.271851 131.060211 10.579833 133.06543 16.03266 145.076645 637.834167 145.084229 13.942205 146.059402 30.488577 157.076218 20.180317 171.053406 16.829302 232.11499 13.412104 275.117706 101.583717 425.178406 30.29073 425.186188 285.392059 454.210754 27.735163 END IONS BEGIN IONS TITLE=CCMSLIB00016267388 PEPMASS=345.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=130783-39-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1 INCHI=InChI=1S/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25) INCHIAUX=MEPKHRALNXMWTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267388 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267388 SCANS=3471 44.049374 112.782539 45.033405 49.379658 77.03904 147.518845 79.054382 174.198059 80.947174 48.565754 81.035446 85.589676 89.038963 72.720497 91.054169 1266.088745 106.065117 1610.271606 107.049545 1327.660156 109.029076 179.590546 116.047905 106.046486 134.060181 1013.452942 135.043457 471.113251 137.060013 157.466278 152.070694 1186.614258 176.107025 100.417091 180.102341 251.252426 310.150299 70.880669 327.171997 246.513504 END IONS BEGIN IONS TITLE=CCMSLIB00016267389 PEPMASS=446.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tyrosine kinase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1 INCHI=InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33) INCHIAUX=DMQYDVBIPXAAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267389 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267389 SCANS=3472 44.049744 122.51799 55.05455 1252.894897 56.049911 371.755554 56.05563 53.800537 58.065456 527.192444 67.054298 58.758045 69.07016 304.640503 84.080833 1407.062134 84.089851 43.107849 97.089233 178.918091 110.097755 159.085342 112.112122 7012.330078 112.124565 25.043468 112.660713 12.822917 113.214325 10.4356 335.131927 102.1595 361.149963 42.080406 446.234192 630.369873 END IONS BEGIN IONS TITLE=CCMSLIB00016267390 PEPMASS=505.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4791312 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27) INCHIAUX=UFUVLHLTWXBHGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267390 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267390 SCANS=3473 42.034893 205.15239 44.049728 197.549942 55.055092 129.718552 58.065556 230.080215 67.054955 214.122986 68.050529 67.482323 69.070213 792.933044 70.064781 461.292206 73.009727 86.954292 82.065147 384.192291 83.072746 631.5495 95.085609 197.030472 97.08783 142.058212 124.112572 272.030792 125.890579 55.324074 126.076294 62.100456 126.115227 151.502808 126.127869 88396.320312 126.141418 772.239258 126.234268 19.226509 126.454529 91.211395 126.746208 26.81473 127.029945 24.534857 127.121475 125.354813 128.048492 23.723017 299.194885 58.938892 305.16272 94.949715 314.021118 70.742477 335.171417 128.46286 335.180878 53.52187 377.184692 124.466377 407.183197 27.795794 421.179535 75.367561 425.187897 363.901398 457.147949 843.574524 487.142456 279.5513 488.144409 156.348938 505.148285 419.688873 505.165009 118.382797 506.157593 252.508118 507.155487 152.450821 END IONS BEGIN IONS TITLE=CCMSLIB00016267391 PEPMASS=419.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG-024322 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCc1cncc(-c2cc3c(cc2)[nH]nc3-c2nc3c(cc(F)cc3F)[nH]2)c1C INCHI=InChI=1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=MEKASOQEXYKAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267391 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267391 SCANS=3474 171.140808 13.228448 192.078842 29.298321 195.092804 34.737362 331.092285 30.46244 331.104706 58.081844 345.11026 135.509033 373.112244 107.440094 374.121124 5606.436035 374.161957 17.145323 375.529877 20.37661 375.661621 12.126314 376.143433 27.794312 END IONS BEGIN IONS TITLE=CCMSLIB00016267392 PEPMASS=416.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rupatadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1 INCHI=InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3 INCHIAUX=WUZYKBABMWJHDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267392 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267392 SCANS=3475 44.049873 26.262453 55.055061 17.177206 77.03894 64.069817 79.054947 102.434395 80.049561 53.020432 91.055672 22.298098 93.057716 42.416805 100.076805 35.298908 106.065277 981.134338 106.071274 38.161594 107.066315 13.795151 108.0812 511.371552 108.086784 19.619469 135.091034 71.355553 151.076355 39.601681 161.0849 31.871704 165.089325 11.501104 174.066742 26.4484 189.091293 46.812599 228.054932 14.184838 230.07135 10.873507 231.104828 15.091919 245.122025 10.487635 247.135834 18.265526 258.130219 29.837934 259.137054 355.465271 259.148193 21.639839 267.076813 13.345259 267.083954 57.656773 274.147766 17.257408 279.078186 13.666754 280.087433 66.783562 281.082733 14.107161 281.096069 38.019234 282.09726 43.322716 282.10498 333.868317 282.109833 83.925522 282.119202 13.210821 282.124634 10.15019 283.101562 20.792072 292.088257 52.429642 294.087494 14.864837 294.10141 78.330849 294.105927 137.568253 296.100189 16.125648 309.106995 17.940914 309.115173 208.243057 309.121338 20.916937 310.122284 21.536894 311.10611 23.074251 END IONS BEGIN IONS TITLE=CCMSLIB00016267393 PEPMASS=465.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1-amino-N-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoquinoline-5-carboxamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)c2c3ccnc(N)c3ccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C25H19F3N4O2/c1-14-8-9-15(23(33)31-17-5-2-4-16(13-17)25(26,27)28)12-21(14)32-24(34)20-7-3-6-19-18(20)10-11-30-22(19)29/h2-13H,1H3,(H2,29,30)(H,31,33)(H,32,34) INCHIAUX=SZACTJFIRDPPRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267393 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267393 SCANS=3476 79.054474 108.580063 89.040565 77.254044 90.044479 55.47876 91.055374 69.279671 106.065224 287.95993 107.048676 91.394142 108.082008 122.63607 116.049637 1372.673828 117.042694 42.076462 117.05043 55.923397 118.041328 71.49176 127.042336 36.8955 128.049484 420.70578 133.05275 42.381886 134.059723 375.702209 135.043198 258.815399 142.053635 115.896851 143.060501 5764.690918 143.067657 114.769356 144.042038 37.651207 144.655655 20.517208 145.076889 190.634918 153.044678 329.780884 154.029938 44.664791 160.037857 137.506165 161.072189 80.753723 163.035538 57.418327 168.022156 72.034767 171.054977 15434.932617 171.071121 168.31813 171.079941 31.814672 171.910873 10.74383 172.051407 80.099396 218.085938 38.189011 231.087494 19.437105 233.070587 19.152103 234.079697 47.97245 248.115097 60.614594 249.103439 40.99691 250.099258 214.399445 259.082336 62.230156 259.088074 159.902924 259.106598 52.216068 261.089508 102.998497 261.104431 57.170807 262.095428 35.413681 262.102753 24.847828 276.112701 1274.848877 286.098145 151.662949 287.080414 109.759773 295.102722 44.34071 304.016937 38.212376 304.039948 47.059147 304.081757 61.145542 304.108185 22476.533203 304.130371 61.644947 305.082092 61.790596 305.099792 101.689011 305.272461 24.914175 306.117615 67.292702 306.124939 43.093201 360.111664 18.711666 377.140656 649.835083 378.137512 70.157722 387.128662 81.603439 405.132935 365.230499 405.149231 65.952805 425.123627 67.889053 425.140656 2017.969849 446.147949 38.005257 447.139709 76.667526 465.152557 7485.848633 465.185303 59.460869 466.19162 42.674622 466.512604 25.50214 END IONS BEGIN IONS TITLE=CCMSLIB00016267394 PEPMASS=379.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tilapertin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN1CCN(C(c2ccccc2)c2cc(C(F)(F)F)ccc2)CC1 INCHI=InChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27) INCHIAUX=MDLQJNCGZVDZFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267394 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267394 SCANS=3477 83.061348 96.962517 84.06765 599.765686 99.091721 76.130157 165.070099 4779.219238 166.077438 14822.807617 166.087769 186.259674 166.096863 65.13459 166.261368 14.630554 195.060425 893.390381 214.056458 337.378967 215.017212 54.44833 215.066711 10756.203125 215.184219 56.725227 220.046463 88.863609 233.056976 625.554626 235.037033 32.457764 235.055695 90.373116 235.073105 47942.546875 235.089767 498.117218 235.906998 16.532639 237.102676 28.461983 379.16684 69.348671 END IONS BEGIN IONS TITLE=CCMSLIB00016267395 PEPMASS=492.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nebentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29) INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267395 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267395 SCANS=3478 51.022591 126.835632 77.038574 2017.604736 79.029167 201.909317 91.054306 3731.455811 93.045509 420.302856 93.06958 756.029846 95.049873 777.121399 102.04686 114.879051 103.054138 5704.357422 103.571907 31.190157 103.606522 31.033689 106.040001 9021.069336 106.054512 56.460987 106.606102 29.700171 107.03643 118.136002 107.050446 346.141754 116.049408 311.786133 118.052139 87.647278 120.046104 146.897278 120.055565 3057.885742 121.010696 89.114731 121.065201 3512.344971 121.073357 137.957184 122.060493 613.233154 123.043289 567.065369 131.046448 69.207146 131.060013 1042.613892 132.039536 81.38279 134.036423 75.797386 134.045776 145.375916 134.060791 967.23938 135.043289 431.750183 136.075806 111.468033 144.045258 148.876007 144.068359 271.261169 145.039352 145.6716 147.066391 176.996979 149.045685 5763.590332 149.054581 280.367188 149.071625 521.667908 157.050842 97.972511 159.052582 88.028427 161.081482 538.082153 162.053589 172.067032 164.067932 140.395416 167.017059 499.401123 171.054993 257.428864 173.073349 85.684464 175.060837 310.32486 177.040787 1966.890137 177.062592 105.250221 187.048935 94.155403 189.076736 968.324341 191.055664 391.813568 202.071457 974.592285 203.055374 39.379562 204.050003 278.684479 204.0634 50.526554 216.090561 424.785034 217.034561 111.530617 217.072754 4471.709473 217.096359 60.503857 218.068619 454.025696 239.099716 76.209702 249.101913 73.995071 264.089569 616.593567 267.086182 80.463234 276.085693 397.204407 278.10379 160.488358 279.075806 1023.296082 280.092621 59.296677 282.097504 1285.439087 292.081573 434.895325 294.098267 9275.022461 295.09613 94.048058 296.078705 52.983631 296.116486 493.073883 304.119202 209.460556 307.09964 96.586639 307.108215 166.94696 308.114105 1840.289307 309.0867 81.710167 310.093567 5618.990723 324.097321 159.381149 325.11676 4255.558105 326.124176 4627.258789 326.139526 222.424866 350.122345 130.42717 426.150421 234.063858 428.166931 212.768036 492.114807 390.122833 492.132782 5199.59082 494.13678 10.575387 END IONS BEGIN IONS TITLE=CCMSLIB00016267396 PEPMASS=514.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nebentan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29) INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267396 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267396 SCANS=3479 128.022202 96.318901 153.090866 41.665684 209.066223 158.544632 239.054337 197.994202 298.070923 35.641083 301.058929 159.307678 304.076111 48.224777 304.082916 51.157597 312.087067 187.216431 314.065399 79.089767 315.065002 48.919827 315.073059 329.504059 316.080994 1499.433838 327.108887 57.120132 332.075348 1640.929565 333.085602 139.687668 346.09082 147.212952 347.099457 559.394958 514.084106 55.996243 514.115662 5244.158203 514.137268 54.364719 514.159485 25.416054 END IONS BEGIN IONS TITLE=CCMSLIB00016267397 PEPMASS=312.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Noberastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(Cn2c(NC3CCNCC3)nc3c2nccc3)o1 INCHI=InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21) INCHIAUX=VNIOQSAWKLOGLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267397 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267397 SCANS=3480 41.039127 189.877304 42.033562 125.05864 43.017815 387.38559 55.054386 329.32663 56.049572 1241.7677 65.039261 328.566589 67.054474 440.131622 84.080948 2976.395264 95.049141 10713.135742 95.06041 125.300194 120.048286 60.98407 120.056702 88.591461 135.067078 4349.245117 201.116364 96.229126 218.140289 3784.199707 END IONS BEGIN IONS TITLE=CCMSLIB00016267398 PEPMASS=353.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Moxaprindine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC INCHI=InChI=1S/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3 INCHIAUX=QQGGXAOUSKREAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267398 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267398 SCANS=3481 44.049507 142.611603 45.033943 363.318085 56.049355 32.366909 58.065342 3191.608154 58.07164 23.229145 59.063839 74.002151 72.080841 282.586121 77.039238 212.427963 79.054031 125.278236 86.047691 47.232342 86.080399 75.773949 86.096581 39985.597656 86.107536 454.541046 86.366447 55.645206 86.372215 54.819427 86.549599 14.503613 86.693748 28.341002 86.70417 55.631897 86.766884 21.85252 86.784721 13.323727 86.961174 17.70981 87.0924 31.937681 87.276749 15.523683 87.467651 12.729398 91.054489 779.504395 103.054932 116.64711 104.048874 372.874084 105.070793 135.001572 106.065353 3733.374512 106.073814 221.331665 107.06073 64.083534 114.059692 20.965561 114.115746 24.188101 114.127953 16289.918945 114.139877 43.653576 114.909462 27.6432 115.053894 793.929382 115.107414 19.153173 115.116463 17.89348 115.123802 90.492783 115.134392 59.244976 117.059258 35.945488 117.07 9443.40625 117.083298 44.780884 117.997169 27.617643 118.083351 31.297379 128.06279 73.341705 129.070755 127.472504 130.065689 110.389175 132.083038 75.51268 134.094635 19.822287 142.065689 67.532654 143.072113 37.148956 147.080475 254.829498 157.090164 33.96788 193.100067 41.146435 203.090088 39.9562 205.091492 131.557465 219.10437 66.513901 220.11261 2755.237549 222.127808 2670.803467 222.161316 24.619406 246.13002 55.596004 248.14386 1495.157349 252.137131 330.194092 280.170746 109.236366 281.171997 57.411472 END IONS BEGIN IONS TITLE=CCMSLIB00016267399 PEPMASS=555.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162458 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1 INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3 INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267399 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267399 SCANS=3483 41.039261 78.157768 55.01841 457.185638 55.054626 270.610046 57.034256 75.37883 57.070713 91.491463 59.061436 130.796982 69.034012 138.774063 69.070732 119.36216 71.049767 149.171188 73.011147 394.134399 75.006203 80.927132 77.038864 181.33876 81.06826 224.834671 85.028259 114.013115 91.054359 246.707642 93.069611 202.191788 95.049057 314.487274 97.06501 238.257507 99.044373 281.011139 101.005959 135.062485 101.039276 425.074799 105.069916 341.516418 107.049149 85.525383 107.085197 151.850311 109.064201 270.145782 111.045273 98.795876 117.069221 122.885132 119.016403 4831.955566 119.049904 132.448456 119.08596 121.282402 121.01062 184.552521 121.064674 207.73175 123.06192 97.435341 123.080574 145.94223 129.069443 158.094391 131.014664 115.763695 131.084488 201.957016 133.100815 90.980011 135.081207 275.500824 137.076462 226.707321 139.055634 303.790863 141.070221 265.872101 143.082199 159.910736 143.086716 145.546753 145.064606 232.254364 145.102295 133.963821 147.079071 233.966293 151.091171 176.06546 153.070755 183.758713 155.084518 83.130913 157.065903 100.844795 159.080154 434.828369 159.120605 89.405373 161.076401 144.886124 163.092636 97.516113 167.084671 113.831635 171.080154 119.606583 173.064835 259.733093 179.085876 142.596512 181.100174 158.329193 183.116714 197.769897 187.113403 75.199539 189.069839 91.158417 193.100983 127.759911 195.118423 103.657021 199.093536 1403.787964 199.110001 165.468842 203.085724 93.493347 205.100616 81.136711 207.083313 159.318283 207.118896 197.781586 209.095749 263.044556 219.11731 85.491409 223.111023 170.331207 225.138596 94.110733 226.12709 81.06176 227.086624 88.344666 233.095703 124.720757 233.131256 134.865189 237.125488 260.042023 239.126266 75.734146 239.141266 100.443367 241.104721 112.465652 243.119141 125.654396 249.126495 108.137169 251.141449 296.506989 251.149353 120.382797 253.123413 146.176544 253.137283 100.447418 257.135773 154.686172 259.112335 107.655991 261.126678 296.598267 261.137543 88.523643 263.141479 98.756691 269.152161 230.68634 271.148743 413.381226 273.129822 108.902809 277.121216 112.945122 277.139496 135.321503 279.138031 529.254333 281.13092 114.74218 283.148102 214.996307 289.157928 182.929581 289.167206 105.697601 297.147461 260.669952 299.143707 601.855469 301.137238 132.681519 301.158081 260.032623 307.132263 91.404358 309.124939 103.678444 311.138916 116.928017 317.154663 887.447021 319.152832 238.925247 319.16861 114.915031 321.16449 79.96801 327.134979 86.461868 337.16214 465.055389 346.155365 101.649071 389.203125 117.088707 389.213867 102.174072 391.21344 257.800232 409.21991 527.758362 417.154266 176.343658 466.1604 81.840157 555.221252 3035.072998 END IONS BEGIN IONS TITLE=CCMSLIB00016267400 PEPMASS=510.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MKM43J1EZW [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2 INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32) INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267400 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267400 SCANS=3484 128.063263 321.28595 143.051712 91.698799 155.084473 126.030167 158.038422 618.024536 159.047684 1755.410034 168.001724 165.801163 181.062653 328.921478 183.079865 256.162567 194.017105 7315.043457 194.035965 107.885567 196.014313 1220.450439 196.031113 173.499969 198.032394 89.126503 209.060898 614.770935 212.029755 230.398895 263.161346 87.993965 309.065399 129.216873 376.091522 399.21814 386.075684 157.066238 404.084961 5712.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016267401 PEPMASS=291.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=carbinoxamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3 INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267401 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267401 SCANS=3485 42.033672 129.70137 44.049904 355.285522 56.050262 87.417519 57.057743 181.347565 70.065109 437.425446 72.080658 2923.781006 88.077667 154.784424 106.065109 196.997147 139.052811 154.939133 140.059357 94.4562 166.065475 529.106934 167.072845 51853.832031 167.086868 406.728638 167.108139 21.264503 167.791962 26.092148 167.805405 34.065411 167.954758 25.072809 168.103378 19.344711 168.221802 27.36405 180.079971 148.769623 201.034561 308.439728 202.041855 21406.544922 202.053802 145.858917 204.050415 48.087605 216.057693 71.728096 246.06813 967.204773 END IONS BEGIN IONS TITLE=CCMSLIB00016267402 PEPMASS=428.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JAK-IN-10 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCOc1ccc(Nc2nc(Nc3cc(S(N)(=O)=O)c(C)cc3)ncc2F)cc1 INCHI=InChI=1S/C20H18FN5O3S/c1-3-10-29-16-8-6-14(7-9-16)24-19-17(21)12-23-20(26-19)25-15-5-4-13(2)18(11-15)30(22,27)28/h1,4-9,11-12H,10H2,2H3,(H2,22,27,28)(H2,23,24,25,26) INCHIAUX=YSWHPGYAPJLREH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267402 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267402 SCANS=3486 77.039284 174.174332 90.046989 67.470421 91.055077 543.433289 101.039459 45.910439 103.055489 162.122849 104.0495 148.811798 106.064392 266.551361 109.053215 160.307373 115.054131 175.542648 119.050201 118.987961 120.04528 31.016216 121.075134 88.697006 122.060471 73.099899 128.061661 103.024445 129.033112 78.704323 130.041489 679.781128 130.065735 123.989288 130.074234 44.748695 131.06012 446.396393 140.04921 56.126305 140.063232 64.070305 142.066071 49.186707 145.053207 43.828419 145.07518 89.829079 146.059418 275.996033 152.048584 39.675148 152.832535 19.475332 158.042374 26.513226 161.045868 15.459279 161.051849 46.859745 163.065414 77.57325 170.071915 62.030197 174.057938 42.59005 177.046051 142.675934 179.061157 487.27182 179.088333 28.321299 181.062897 97.86869 187.065292 124.464752 189.055649 64.070305 191.07605 111.194244 192.093246 45.728745 200.060211 103.099586 201.070053 238.817139 201.085709 36.51733 206.09787 141.264511 215.058716 76.53775 215.064896 63.559357 220.077194 139.227112 220.087402 48.553989 233.105835 61.404884 234.095245 94.427513 236.065659 71.213936 239.082169 77.675667 240.059067 290.775269 251.08873 41.713722 253.085098 86.69548 254.081573 65.443382 260.116333 45.619267 271.112946 68.198402 279.101929 232.782928 280.08429 60.097027 288.096466 91.618607 292.104034 55.759834 293.119629 803.448975 299.130463 187.050522 300.113892 56.04483 302.111237 80.253067 304.101654 23.857435 304.11145 245.36142 307.097473 570.806335 307.127991 96.268295 308.106659 4825.770996 309.099701 112.664856 317.08371 41.942352 319.134125 1240.545898 320.118683 52.730209 327.122742 425.550415 329.119507 135.171768 330.103821 245.737473 332.097839 258.132263 332.10672 1124.442505 345.115204 171.940765 346.116364 65.0784 347.11499 117.694397 347.130341 5466.083008 347.146149 109.026375 347.184845 28.391584 363.123413 48.824665 388.085297 399.398438 389.094604 1218.839355 428.103912 73.052658 428.118073 603.223022 END IONS BEGIN IONS TITLE=CCMSLIB00016267403 PEPMASS=621.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefditoren pivoxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1 INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32) INCHIAUX=AFZFFLVORLEPPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267403 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267403 SCANS=3487 57.070503 1206.386597 57.927128 11.620587 73.065979 26.904526 123.025696 34.24659 123.041542 19.75606 125.004044 436.840881 126.011894 685.566956 126.998253 76.078003 127.020775 151.392471 127.027069 24.921562 139.019958 11.858437 140.999771 56.92918 150.037216 51.25782 156.023682 99.880386 162.036255 112.731789 164.05307 28.642105 165.020508 20.322332 166.026825 60.359169 166.03096 198.391953 177.036621 27.634838 177.048172 41.907368 179.065567 38.569668 182.024307 70.960815 183.644287 34.658337 189.027328 25.706623 194.008087 48.720867 196.026871 17.097361 197.049179 319.256805 201.045578 73.624275 207.988235 690.305054 209.013626 169.8423 209.981995 18.505957 210.01651 214.256577 210.021561 167.947754 212.013382 34.005951 213.050659 31.643631 221.018051 26.362114 223.053085 42.528469 227.004562 88.801941 241.019897 59.47028 241.036453 772.954163 241.040619 330.366302 243.032059 44.404911 245.056808 23.295696 249.014328 214.259064 257.01828 16.048325 262.992889 150.830154 285.010773 157.860275 285.022247 43.576096 350.022339 89.444565 350.028992 21.280016 374.025757 28.339542 388.033905 33.317989 400.054443 12.316308 414.015594 30.101454 507.057922 184.128021 507.065247 14.85675 END IONS BEGIN IONS TITLE=CCMSLIB00016267404 PEPMASS=433.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mizolastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32) INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267404 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267404 SCANS=3488 65.038231 80.080421 82.065453 138.375992 83.029388 113.004585 109.044434 14744.669922 109.056259 145.393707 110.039429 35.178268 118.052658 1314.206665 124.049408 131.84584 126.066811 153.533478 132.068466 1177.57251 133.063431 477.814056 145.060257 39.347485 145.075363 490.875763 146.07135 997.680298 146.084122 227.830872 150.066376 835.416138 158.070312 806.976562 158.08046 105.040375 160.086243 2569.686035 164.082138 379.85025 165.090012 1864.32959 170.066864 156.573517 170.074615 164.643402 171.09317 41.523502 172.087128 52.722832 172.100418 470.19989 178.098282 589.056946 182.083618 107.855766 183.091553 244.169846 183.106567 101.231018 184.085999 532.198486 186.101135 229.760178 192.11142 142.194489 198.102249 1781.732788 199.110016 3691.682373 212.119522 103.008415 254.108109 2232.731201 280.114258 15.881243 280.124573 1030.260132 308.14386 11.008041 308.156158 8383.224609 308.17511 124.362885 308.183228 94.870117 324.171509 69.813225 433.215118 2477.602539 END IONS BEGIN IONS TITLE=CCMSLIB00016267405 PEPMASS=310.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zacopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 INCHI=InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20) INCHIAUX=FEROPKNOYKURCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267405 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267405 SCANS=3489 41.038071 333.396759 42.033878 548.597717 54.033028 482.647064 55.053646 2843.879639 56.049042 1557.658325 63.022408 107.251518 65.038406 328.777679 67.041084 559.679932 67.053337 891.265747 68.048882 2335.860352 69.070084 84.620285 70.064293 162.855988 77.037399 786.138245 78.03257 225.584991 79.053673 2238.802734 80.049141 955.11853 81.069496 4221.872559 82.064552 6950.061035 84.079308 98.004868 90.033478 2309.684082 91.053261 659.637329 93.056953 1221.672607 93.06839 659.138489 93.08181 90.864502 95.072708 1375.879883 98.096581 90.263695 98.998932 158.470184 106.064804 111.899796 108.043556 145.992691 108.080338 764.42218 108.086624 98.36158 110.095718 7964.733398 110.108528 21.620283 110.999046 45.112373 113.002075 1405.048706 120.0438 378.946045 125.103874 110.374847 126.00943 1754.026733 126.017715 89.124542 128.025665 775.948486 128.035019 45.235699 128.106247 1258.944336 140.025284 353.688446 140.996613 3415.167969 142.992828 243.535904 148.064941 226.356598 153.101578 236.498169 154.006317 548.221191 156.021164 629.823914 168.008514 133.616638 168.992493 1074.73645 170.03627 895.886353 172.033371 152.264908 183.032272 1119.219604 184.016205 28973.326172 185.011307 307.712158 186.013031 2432.46582 187.026077 123.749695 201.041489 694.071777 268.130859 71.998779 293.10498 108.876671 310.13147 17121.166016 END IONS BEGIN IONS TITLE=CCMSLIB00016267406 PEPMASS=399.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BP-14979 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCC(=O)NC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1 INCHI=InChI=1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28) INCHIAUX=PLMAPPWZOQMTBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267406 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267406 SCANS=3490 39.021767 262.648895 41.037788 833.817749 42.033184 1207.94104 43.053429 824.55011 44.012878 548.161316 44.048805 952.934937 45.032673 6541.333008 53.037354 151.878281 55.016563 1705.054199 55.053448 918.4505 56.048683 1266.590088 58.064026 441.354584 59.012032 1483.421753 65.037102 460.251709 67.039536 106.014427 67.053406 14639.553711 67.063126 225.53952 68.047653 130.057312 69.069054 411.193939 70.064125 13816.295898 70.073776 186.15094 72.043961 1510.736694 72.079842 326.125458 79.053368 1446.440674 79.05835 43.672382 80.063774 116.801262 81.069252 6065.110352 81.080757 130.297348 82.064369 409.704224 83.086403 139.857315 84.080276 390.105927 87.043266 8296.84375 87.053802 128.541855 91.054245 248.975952 98.082314 114.347588 98.095108 877.03833 104.070007 3982.406738 105.057213 45.714474 107.085876 588.521484 109.100563 6592.6875 116.050354 213.499893 118.064629 134.446045 124.110847 178.322464 126.127106 2407.784668 128.048447 171.055008 129.044388 4762.671875 130.062256 171.406845 138.127914 177.611984 145.075806 3636.423584 152.14386 641.9328 157.075882 9251.771484 159.092728 155.053848 171.090454 142.384674 172.086502 271.464905 180.136322 169.320114 185.094727 2154.490234 188.118744 2350.556885 199.111389 58.100716 200.118286 26221.402344 200.135376 38.011406 201.190094 11.810206 202.704468 16.422787 212.164368 694.34259 214.134079 356.460083 294.195953 115.795235 296.145569 30.096611 296.212372 23910.613281 296.229645 142.625015 297.733704 23.257631 298.507111 28.147381 298.596985 16.677254 299.014221 22.636425 313.239105 7357.728027 313.257111 136.646835 313.265442 13.327679 339.221008 79.144119 367.248291 904.836609 399.27533 26530.796875 399.299103 131.725418 400.359009 61.339062 401.535797 19.904222 401.632233 69.468712 402.563446 33.955559 1214.001465 80.545959 END IONS BEGIN IONS TITLE=CCMSLIB00016267407 PEPMASS=516.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enzastaurin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39) INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267407 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267407 SCANS=3491 41.038166 29.310051 42.033344 103.304283 44.048527 169.29686 54.045177 36.809448 55.05328 788.677246 55.058018 27.592636 56.048828 293.749573 65.037704 467.915833 67.040771 72.63929 68.048775 2580.002686 68.05835 59.138172 69.044708 26.898966 69.06881 65.415482 70.064743 173.489609 78.03318 77.190361 79.055153 32.611477 80.049026 1001.630005 80.05645 30.406874 82.064537 2147.570801 82.076462 32.586937 83.032181 25.604801 83.06707 28.459557 83.072197 4658.969238 83.080742 65.334831 84.041679 23.419336 84.069199 25.282053 84.08197 91.03228 91.054611 27.891264 92.004944 27.272942 92.04879 9244.170898 92.056572 37.791611 92.061203 92.140923 93.044334 34.201252 93.051392 57.497353 93.068993 45.629967 94.057991 48.921146 94.064346 1112.703369 96.080193 961.416992 96.084846 53.050465 97.091492 29.824629 103.054482 26.099112 106.064522 1779.444458 106.072777 57.563457 107.06028 141.202042 108.078377 28.813953 110.059608 1258.765137 110.070602 37.989265 117.057114 677.769287 118.064934 1096.568237 119.059921 426.976532 119.073189 199.636734 120.080154 3746.861572 120.090187 72.466034 120.097023 59.980442 120.845688 25.053232 121.075455 16110.623047 121.085594 250.823395 121.092056 25.958389 122.06987 34.269756 130.064438 1117.850464 130.074936 31.011137 131.060287 106.560432 132.080292 1212.647095 133.075714 768.875854 134.089523 31.058125 134.096115 725.938843 143.069016 24.54467 143.072922 185.58606 144.080109 1918.176147 145.074326 155.322754 145.081192 73.956505 146.083145 561.619507 146.096298 1323.348267 147.080902 61.473167 147.09137 12768.326172 147.099777 158.329178 147.105698 120.862183 148.086227 79.547295 156.08168 74.65416 158.095917 892.755249 158.104736 63.277027 160.100891 133.477676 170.096512 122.663162 173.107697 618.485779 175.122986 20058.75 175.135712 116.601089 175.140533 62.060268 176.11792 73.740715 176.133331 68.726212 176.143539 34.46035 180.079712 66.229523 181.087173 27.469185 208.075775 189.389908 222.091354 180.750443 239.081863 31.157232 249.063217 25.723415 251.081696 175.843948 265.096436 60.381897 309.13858 36.966179 311.151031 34.083019 311.156647 108.66423 339.141327 50.999458 339.154785 25.741772 340.151245 34.767986 341.111908 59.714077 341.117981 35.482082 342.123535 247.11615 353.111359 25.739555 353.11673 78.610886 354.155243 34.727955 354.16037 28.493059 355.124481 36.974041 365.126221 38.441257 368.137878 43.88728 369.147949 83.805466 370.152954 37.901169 380.137482 337.512115 380.14328 103.745728 382.154999 5072.305664 382.174774 44.016106 383.144073 42.829391 384.156219 33.160542 394.152283 64.073784 396.168579 41.105278 397.166901 24.682198 406.156128 24.54998 424.188202 137.602249 424.192261 34.965843 516.239685 1846.932983 516.265198 31.086836 END IONS BEGIN IONS TITLE=CCMSLIB00016267408 PEPMASS=432.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=209984-68-9 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28) INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267408 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267408 SCANS=3492 193.09375 19.75621 194.08136 41.477913 194.09288 103.416023 194.098541 44.924046 216.080353 25.945194 261.101776 186.580902 332.135956 883.620178 332.143585 34.347801 333.148468 21.646559 342.121857 23.934385 357.721527 30.02363 360.134247 78.597649 432.166382 111.364166 432.189453 5520.373535 432.226166 22.797443 433.217682 13.389771 END IONS BEGIN IONS TITLE=CCMSLIB00016267409 PEPMASS=303.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emivirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O INCHI=InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21) INCHIAUX=MLILORUFDVLTSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267409 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267409 SCANS=3494 39.022198 101.751945 41.038185 370.018188 43.02832 72.799103 43.053825 73.136574 44.048462 71.254356 55.051697 47.47702 56.01215 189.365204 59.04837 601.381592 69.032486 528.272705 70.063934 58.993282 77.037941 148.1082 79.054092 369.965607 81.069382 76.765083 82.064201 165.073624 83.075058 13.102579 91.053513 5914.95166 96.080956 59.606094 103.053589 189.25148 105.069298 277.592682 115.053696 757.749084 115.059952 40.829674 117.069595 403.613892 118.064682 270.268707 123.055717 46.655865 123.091293 73.299126 124.076065 113.503403 128.061401 341.525085 129.070389 724.287964 130.06427 376.483246 131.049149 207.387695 131.087433 128.137299 132.080688 2071.25293 132.092346 33.963188 139.048691 70.521255 141.069458 307.977173 142.077209 600.655762 143.048752 39.435768 143.085831 95.236725 144.056381 173.408722 144.080963 269.394226 145.102249 74.471779 153.070648 89.329727 156.082123 107.849876 157.088043 246.080582 157.101868 464.928253 158.059677 383.184784 159.079803 74.487053 167.057861 30.124813 167.08197 225.030014 170.09964 75.764671 171.093628 76.787056 172.078598 165.225998 172.11557 53.515266 174.128906 261.524261 182.099518 51.64946 185.07373 55.625332 185.082382 54.418118 186.054214 475.734039 186.093018 387.648254 186.128693 326.653259 187.086777 170.475525 198.05191 82.906601 198.09259 164.835495 200.107849 388.991882 200.116074 78.30983 202.120697 99.772377 203.081985 72.34951 210.093323 50.241394 212.109528 139.934723 213.065109 97.524063 213.137436 55.559525 214.123138 646.396423 215.082367 478.704529 215.087875 69.268456 228.099991 162.55722 229.097748 556.622925 229.133636 320.66214 241.098404 77.478859 245.128983 7107.200195 245.149277 27.29928 246.145889 69.187965 257.128784 1136.886475 271.142151 37.161114 273.155426 125.965874 273.161194 678.085876 END IONS BEGIN IONS TITLE=CCMSLIB00016267410 PEPMASS=537.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL471897 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(OCP2(=O)OCCC(c3cc(Cl)ccc3)O2)cc(C)c1Cc1cc(C(C)C)c(O)cc1 INCHI=InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3 INCHIAUX=LGGPZDRLTDGYSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267410 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267410 SCANS=3495 115.054588 653.54657 151.030594 1467.741699 153.027298 256.030701 221.03447 597.521912 369.121246 492.157288 386.124664 61.185043 387.131287 385.24057 388.062134 89.39399 537.157959 713.740051 537.341919 103.670776 END IONS BEGIN IONS TITLE=CCMSLIB00016267411 PEPMASS=547.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1365267-27-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35) INCHIAUX=ONPGOSVDVDPBCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267411 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267411 SCANS=3496 82.041054 32.127605 83.024498 77.743095 92.048683 39.451172 99.090927 15.397298 110.034691 45.095837 120.035217 36.940052 120.04454 2033.40625 120.05777 35.080212 121.028839 285.85556 138.029678 154.207474 146.024155 134.171951 155.005753 57.458229 157.003204 46.051853 190.981735 154.529175 192.9776 55.821152 257.066833 3278.306641 314.122437 28.075102 357.167633 116.629227 447.051666 29.331076 END IONS BEGIN IONS TITLE=CCMSLIB00016267412 PEPMASS=304.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Leflutrozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(C(F)(c2ccc(C#N)cc2)n2cncn2)cc1 INCHI=InChI=1S/C17H10FN5/c18-17(23-12-21-11-22-23,15-5-1-13(9-19)2-6-15)16-7-3-14(10-20)4-8-16/h1-8,11-12H INCHIAUX=PZDLRBUQYWMNBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267412 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267412 SCANS=3497 158.038498 103.543274 184.06279 72.228096 188.049683 301.011536 195.047836 301.617645 208.055817 2049.214111 208.071091 43.941288 209.053604 23.593245 215.059952 3746.189453 215.077118 44.566948 233.050308 115.486588 234.064758 26.986406 235.066589 10004.362305 236.057266 92.084717 237.570755 25.573027 END IONS BEGIN IONS TITLE=CCMSLIB00016267413 PEPMASS=612.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL369635 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44) INCHIAUX=BRXOSTDCWWZMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267413 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267413 SCANS=3498 70.029114 144.552582 72.081528 576.288147 86.096748 6128.817383 86.103523 121.91082 86.828415 11.13292 88.038933 226.312637 92.030869 33.681988 106.065483 2681.635986 107.060028 11.673568 108.081116 753.0849 118.087227 810.864075 127.085999 284.387482 132.045517 76.69944 134.061111 376.422699 142.085938 36.749439 152.070084 262.054565 169.096664 105.076721 173.091064 144.950821 183.113861 111.908424 187.107864 609.090759 198.075027 180.203751 215.103867 87.824181 219.149567 174.480057 233.113724 348.520111 239.112854 51.285648 239.119583 233.949661 245.12793 39.116016 247.14502 78.605209 267.112518 1507.185547 267.125732 83.357269 352.202545 1736.24353 353.199524 129.087311 353.2164 89.432442 370.209595 27.189825 380.197113 185.620575 449.21347 69.707962 449.219452 15.702609 495.221954 135.232117 495.230682 20.115347 END IONS BEGIN IONS TITLE=CCMSLIB00016267414 PEPMASS=504.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-4877 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(c(C)ns3)c(=O)n2Cc2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3 INCHIAUX=SMFXSYMLJDHGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267414 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267414 SCANS=3499 41.038975 32.011219 42.284531 43.61935 56.050949 88.219772 57.070145 195.550476 65.039223 170.100235 86.096489 2352.641113 86.106628 43.733669 91.054527 19074.052734 91.064407 88.880043 92.278473 17.172604 92.560333 14.983958 105.069893 91.593597 109.06546 479.903931 112.112152 815.60199 118.979614 21.921574 119.020042 54.539417 119.038773 59.739491 119.049171 36925.734375 119.06205 726.713562 119.716042 12.000558 119.824265 22.528641 120.043571 10.3151 120.214561 13.226851 120.2509 21.273073 127.123245 46.811604 129.13739 135.916245 131.086319 106.800049 141.011429 79.937698 144.080368 16.173151 148.076141 268.56781 174.089005 31.860195 175.123169 228.042755 176.040405 25.350973 176.107071 15480.984375 176.120209 189.298294 177.105225 37.604191 193.13353 19.109461 209.095108 47.796181 222.069809 147.991409 223.070847 39.516644 229.166687 50.906044 230.155167 28.098406 247.180145 5081.750977 247.199677 22.596817 258.06839 137.14267 262.107544 53.897957 266.15451 214.987198 269.061096 42.597038 270.063904 29.0172 277.112488 14.414155 312.115082 548.030945 312.120331 178.021988 337.225677 37.652222 355.12146 24.155779 397.168945 179.517181 398.175751 33.360344 486.232025 357.385284 487.215302 725.039246 488.215118 61.940014 END IONS BEGIN IONS TITLE=CCMSLIB00016267415 PEPMASS=368.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefaclor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1 INCHI=InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23) INCHIAUX=QYIYFLOTGYLRGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267415 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267415 SCANS=3500 44.980282 494.375885 58.996056 167.19101 70.029655 279.718079 72.997421 110.746681 74.006683 421.326874 77.038887 212.78447 79.054634 3682.440186 79.06385 112.278854 86.006645 819.817139 87.995354 496.364655 89.037903 191.985703 90.046753 1599.321045 93.044678 111.242088 102.011139 86.89888 103.054779 233.722168 106.065437 15908.291016 106.079323 266.036774 114.000648 1713.359497 114.010712 114.963226 117.057251 760.94281 117.063255 253.237991 118.041412 6088.27002 118.065323 3711.472656 121.01091 633.748718 123.02668 602.454529 125.019524 110.912155 128.049072 164.719101 130.065155 266.833496 131.966858 164.061279 139.98967 107.215523 143.966324 95.493362 146.060944 518.501526 147.026688 181.822266 150.036942 524.956055 157.076294 456.467834 159.961899 804.273193 161.958969 151.849854 162.037262 328.102478 164.053253 357.326874 171.960724 140.745651 174.037125 261.407562 174.054535 1982.067139 177.972092 302.002045 178.033371 173.431046 191.040604 1063.736694 END IONS BEGIN IONS TITLE=CCMSLIB00016267416 PEPMASS=338.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OCLACITINIB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1 INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19) INCHIAUX=HJWLJNBZVZDLAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267416 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267416 SCANS=3501 53.038788 177.047195 55.054588 2713.393799 57.045948 695.430908 64.96981 64.838974 65.039108 193.127182 67.054634 9956.52832 67.063301 153.9048 68.088753 32.198036 77.038872 267.785217 78.001358 441.923065 80.062645 401.056091 81.046524 118.156235 91.055672 325.64386 93.044945 1120.778076 93.070274 2465.597412 93.077408 65.960747 93.081352 122.344505 95.065308 104.0233 95.085648 22738.103516 95.094002 230.338348 96.011932 157.27182 105.044182 194.217636 107.047951 597.220642 107.061707 113.941544 118.039978 2470.12793 120.058548 198.426117 122.069992 464.98941 126.126549 208.626953 132.056137 841.617737 133.952988 26.41815 134.058502 2168.692383 147.067474 271.939667 149.082291 34404.511719 149.096039 166.968811 149.709152 17.912416 149.995895 53.836502 150.077438 120.313599 338.163849 3983.734619 END IONS BEGIN IONS TITLE=CCMSLIB00016267417 PEPMASS=455.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Teoprolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cccc2OCC(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)[nH]1 INCHI=InChI=1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3 INCHIAUX=HITMZSXZYGLDCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267417 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267417 SCANS=3502 109.039719 132.603149 150.108154 143.090805 181.073212 173.998596 193.073288 517.191956 235.119217 1177.947998 276.177765 73.481796 455.232513 78.793495 END IONS BEGIN IONS TITLE=CCMSLIB00016267419 PEPMASS=381.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=195055-03-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 INCHI=InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3 INCHIAUX=ANNRUWYFVIGKHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267419 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267419 SCANS=3505 83.060181 110.0 83.065903 118.0 94.037292 23.0 119.062424 128.0 201.115479 68.0 202.366943 11.0 271.191254 81.0 297.192657 27.0 298.184448 103.0 309.182983 119.0 309.200531 77.0 323.200073 88.0 337.212433 108.0 337.226837 98.0 381.274323 1129.43811 381.910919 24.0 382.316193 76.0 383.059723 23.0 383.072021 27.0 461.192047 11.0 1111.217285 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267420 PEPMASS=415.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GR 159897 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1 INCHI=InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3 INCHIAUX=BANYJBHWTOJQDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267420 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267420 SCANS=3506 42.035023 159.150635 44.049622 64.776863 45.033699 102.765236 56.049507 53.180729 58.066238 59.769169 69.070366 141.554626 70.065941 76.351814 79.054573 43.475075 81.070282 108.232414 94.064705 73.161133 95.074051 145.852692 96.081879 259.943542 98.09671 132.321487 99.080414 31.298359 100.075935 155.261444 100.112144 182.080109 108.082176 189.47908 110.080734 16.646013 110.096519 12388.216797 110.103714 59.816914 110.114288 38.832806 112.112373 1600.869141 115.056023 31.257954 123.028427 116.161621 128.10701 259.477509 135.058731 111.088608 140.107956 40.739655 142.065567 77.761536 142.116592 87.663506 142.123001 1269.185425 142.131607 27.884365 147.025162 58.783459 148.057358 23.413185 149.061783 131.642151 149.147598 15.525461 161.065063 317.403381 162.071198 1835.202637 174.071732 53.941845 176.08754 37.189316 191.095428 31.532282 193.070114 21.524864 202.087753 50.002937 203.097885 631.665222 207.082947 31.027473 217.114456 94.662956 236.113419 19.380423 257.145294 34.217754 259.159882 713.663452 259.165924 71.070671 259.176392 26.510891 273.138702 51.060349 289.161499 105.358009 289.171234 373.64032 END IONS BEGIN IONS TITLE=CCMSLIB00016267421 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clausenamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1 INCHI=InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3 INCHIAUX=WGYGSZOQGYRGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267421 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267421 SCANS=3507 42.034828 105.857666 44.051018 81.727005 55.019463 73.946342 58.029068 90.771538 65.038658 322.519409 77.039078 721.801575 78.04631 77.922653 79.054573 2743.850098 79.064476 22.116957 80.048752 25.586327 90.04454 54.116329 91.034401 10.976831 91.046387 37.064129 91.05455 10599.728516 91.066322 111.315079 93.072235 63.640034 95.049767 47.636162 96.044716 267.434784 97.062263 13.488654 103.054764 992.468018 104.049194 35.563797 105.034332 350.174805 105.046677 63.392517 105.059349 23.247093 105.069908 240.048096 107.049828 462.94397 115.05426 2283.036133 115.070053 19.297565 116.061142 120.774696 117.057579 1461.112183 117.069618 704.895142 117.080742 23.279284 118.075027 35.096729 119.048347 177.539566 119.059334 53.297607 119.073204 411.738525 119.079529 56.957836 127.055801 138.618637 130.065018 394.511169 131.049133 134.117462 131.077744 52.098759 132.073853 14.550396 132.080658 2224.875732 132.088409 29.35199 133.088974 2481.7146 133.09581 13.059381 134.056061 47.673813 134.089355 18.740637 143.048904 80.702629 144.081161 166.673309 145.051453 109.019066 145.066727 105.149963 146.096054 405.954742 148.075912 27.495808 155.060455 50.640472 156.078842 27.312147 157.089081 57.393486 160.071396 17.887136 160.076584 167.83876 165.072861 39.883469 167.08609 219.012299 172.075775 46.230865 174.09137 278.840881 178.077896 245.309921 179.086761 43.213371 189.071213 44.385315 190.077332 189.323273 192.091431 152.363068 193.101852 493.655884 193.11496 42.029808 195.115005 69.53067 202.077652 47.144569 202.085968 88.535103 203.083466 182.964523 205.100388 515.61554 209.097504 70.955116 209.113144 20.108473 209.120514 643.699341 210.117767 24.062067 219.103104 380.798767 221.094376 47.453121 222.128723 30.007538 223.136581 178.702454 224.14325 1789.385132 231.081726 66.045998 234.128036 836.897156 252.137527 774.264343 262.122955 942.756042 280.135071 69.384148 END IONS BEGIN IONS TITLE=CCMSLIB00016267422 PEPMASS=410.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=209984-68-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28) INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267422 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267422 SCANS=3508 44.050285 3245.182129 44.05743 75.392624 55.055141 206.603729 73.065048 326.365204 116.106949 88.572685 144.102692 680.323669 172.096588 36.505337 194.084152 95.10157 194.096756 15854.223633 194.10965 66.131126 194.118057 27.808584 195.026016 19.25705 195.079742 26.969641 195.156525 21.796598 210.092636 49.155338 211.123367 39.386395 221.107208 614.479065 222.089874 111.548523 239.118103 3038.315918 249.105637 39.470592 310.153687 58.915356 END IONS BEGIN IONS TITLE=CCMSLIB00016267423 PEPMASS=549.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ICG-001 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12 INCHI=InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41) INCHIAUX=HQWTUOLCGKIECB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267423 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267423 SCANS=3509 38.797539 21.946003 55.018517 34.627567 65.040436 11.288635 69.044266 55.430786 71.06057 120.505806 72.044891 108.148232 83.060257 384.907684 84.043564 47.093925 85.038963 25.241287 91.054581 4390.223145 91.061966 37.288433 91.071709 44.639423 92.068336 43.623234 96.044983 11.656888 98.043983 24.023031 107.05014 51.378624 109.038033 32.396595 115.053711 229.808731 120.083519 28.36429 121.065132 74.95948 125.069527 82.800323 133.064362 83.97493 136.07637 163.134476 141.031174 24.424494 141.056564 27.868925 141.070023 19360.267578 141.080368 226.612762 141.083969 24.07456 141.08931 19.940742 141.128571 16.622313 142.022888 11.093081 142.063248 44.074112 143.079437 39.388206 146.059845 75.878609 160.074402 202.261276 163.08638 82.396919 174.091644 25.206818 175.085693 39.497181 176.089615 37.896107 182.097839 91.914413 189.102692 20.754549 190.105042 67.495605 199.124161 54.65654 205.096802 874.224365 211.124039 10.239793 217.093353 69.564728 217.100693 19.657051 218.080719 30.436077 231.115616 37.447258 258.124115 24.18907 260.138916 77.17997 276.140747 35.186256 288.128998 75.823204 288.135529 14.587914 300.139252 67.085533 317.157928 15.09852 317.164703 401.319092 318.162842 15.110637 345.159149 114.867905 END IONS BEGIN IONS TITLE=CCMSLIB00016267424 PEPMASS=514.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gliamilide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1 INCHI=InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30) INCHIAUX=MQQJZPWSYVPWPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267424 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267424 SCANS=3510 171.090317 42.294018 284.134338 200.499023 286.152618 2681.365967 286.169952 39.804726 311.150055 42.471088 365.126129 307.214386 366.12088 85.467476 391.104889 2087.879883 391.12085 19.238686 392.114166 18.457413 514.199524 40.829418 514.212402 49.807476 END IONS BEGIN IONS TITLE=CCMSLIB00016267425 PEPMASS=492.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gliamilide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1 INCHI=InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30) INCHIAUX=MQQJZPWSYVPWPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267425 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267425 SCANS=3511 42.034721 61.14637 53.03896 101.750313 67.017471 82.219437 78.034149 673.151306 79.054703 541.13623 80.049683 573.856445 96.044319 98.413498 106.028694 224.778168 107.085297 268.867371 108.043816 196.721191 110.097023 77.601639 111.105026 120.577095 112.112427 4087.009766 112.121437 74.525803 122.023468 249.404037 124.039597 77.320328 124.111885 486.576508 126.127769 750.776978 127.122993 147.539597 136.039185 27963.019531 136.052673 134.137604 136.058914 15.760638 136.226593 21.048328 136.377838 40.625626 137.033829 31.064816 137.055695 83.627869 138.053848 52.223259 143.154144 178.833664 150.091812 199.389496 153.065643 231.032471 154.051437 141.703369 191.082947 151.299194 235.141953 48.658024 247.143494 130.726227 262.155731 450.477112 264.152008 69.909203 264.170288 16588.662109 264.189819 39.339592 265.774231 23.85384 326.116333 528.318665 343.142334 249.504929 369.107025 182.619125 369.121094 341.314178 END IONS BEGIN IONS TITLE=CCMSLIB00016267426 PEPMASS=474.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162768 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C#N)cc3)n2)CC1 INCHI=InChI=1S/C21H23N5O6S/c1-3-32-21(27)16-10-12-25(13-11-16)20-18(26(28)29)8-9-19(23-20)24(2)33(30,31)17-6-4-15(14-22)5-7-17/h4-9,16H,3,10-13H2,1-2H3 INCHIAUX=WEJAUOOBYLNCBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267426 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267426 SCANS=3512 41.039726 89.509872 42.03508 104.923538 53.038616 90.41758 54.034252 105.727356 55.055492 340.103729 65.039604 96.98838 69.033958 134.469559 79.029427 359.148865 80.049568 210.539291 81.04512 611.032288 82.066017 317.796387 83.049835 321.117584 87.045013 325.244751 93.044502 823.441406 95.060844 655.704712 96.044014 122.588211 97.029099 88.455078 99.04464 199.408173 102.032707 200.857727 105.044434 92.125229 106.040726 174.159576 107.059219 269.509216 108.055679 369.756439 108.068436 167.37027 109.039597 352.500275 110.071571 935.932861 119.048119 587.592041 120.043694 239.790756 120.055222 1139.342651 122.071693 1536.570679 126.055336 328.799774 129.054596 296.10321 130.040085 378.119232 131.060898 88.427238 132.057007 122.892151 133.077759 188.546677 134.05954 435.907806 134.070572 277.657196 135.042709 188.224365 135.06691 697.966309 136.050827 447.392395 136.087219 285.999512 137.081985 1558.792725 139.074646 145.551086 146.074341 77.976372 147.066132 990.30896 147.076691 197.257416 147.092667 83.228851 148.050507 114.370125 148.087463 468.294769 149.08226 2771.028809 149.095184 143.355392 150.053192 232.401993 150.065506 280.25293 151.097885 121.577698 152.069626 1153.075928 156.103073 78.476395 158.070282 141.851135 160.074158 304.285217 160.083786 121.923729 160.088486 225.307556 161.082367 1699.61853 161.096863 209.182693 162.090149 4322.195801 163.061386 694.370056 165.078049 191.399033 165.997528 116.568291 170.071777 100.130508 171.081161 149.294647 173.071365 107.599213 173.0811 332.423584 173.096069 209.447342 174.089645 606.77832 175.062698 268.47229 175.074661 123.502251 176.081512 375.781372 176.118179 102.379318 180.06012 124.740982 186.066116 93.710831 186.088882 92.019806 186.101013 111.181641 187.098862 422.391357 188.118118 956.29541 189.077209 299.74054 189.088699 147.411484 189.113434 1041.512939 190.082947 439.582855 191.129578 76.660698 197.084671 166.108429 199.097549 1267.091187 200.081314 278.931824 200.097488 116.090332 201.076019 126.98526 202.122726 107.991394 204.109848 243.734619 215.092682 204.862366 216.101151 475.36261 216.112228 91.667084 217.108521 2249.859863 218.092896 300.816498 218.108307 122.946526 222.087509 206.707214 223.104568 59.890068 227.090302 173.372589 233.102951 462.624725 233.110657 181.770142 234.113007 232.094116 243.090714 331.316681 245.103012 2920.603516 245.114471 216.877579 247.123718 89.688103 248.098251 88.585899 248.139572 125.408173 250.122467 119.523315 250.153931 193.532455 262.104523 487.074249 262.154236 774.545349 263.149597 830.12207 271.115387 80.992203 271.122101 89.063393 272.126068 182.039612 273.134186 6037.882812 274.117981 108.520943 277.141571 219.492737 288.069366 169.21312 289.126862 176.683228 290.136627 965.098389 291.14444 2798.999268 308.150909 93.377251 314.07019 2318.782471 318.065155 134.189331 336.168396 106.649193 342.065704 273.241211 346.059906 4969.180664 364.089355 83.577904 366.099731 183.356323 375.169373 258.113251 382.096405 223.437592 384.11142 691.431213 394.095642 159.781708 400.106812 1137.562744 410.093506 88.919029 412.110901 120.288467 428.102692 2717.509766 440.139038 2459.92041 440.166229 79.611076 442.136475 155.956528 456.133698 431.471344 474.142578 376.480103 476.133545 136.708664 END IONS BEGIN IONS TITLE=CCMSLIB00016267427 PEPMASS=515.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL471897 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(OCP2(=O)OCCC(c3cc(Cl)ccc3)O2)cc(C)c1Cc1cc(C(C)C)c(O)cc1 INCHI=InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3 INCHIAUX=LGGPZDRLTDGYSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267427 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267427 SCANS=3513 115.054085 10059.947266 149.096252 10704.470703 151.03067 16488.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016267428 PEPMASS=527.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butixocort 21-propionate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3 INCHIAUX=CDKNUFNIFGPFSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267428 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267428 SCANS=3514 57.034435 91.0 59.063824 117.0 111.079475 101.0 126.323036 21.0 310.259155 86.0 439.191406 273.681305 528.246521 74.0 765.208679 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267429 PEPMASS=505.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butixocort 21-propionate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3 INCHIAUX=CDKNUFNIFGPFSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267429 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267429 SCANS=3515 43.018982 99.594215 46.996349 433.193451 57.034206 21471.380859 57.043003 89.320732 71.050064 657.525696 77.037727 120.048729 79.054756 518.789734 81.070137 484.624634 83.049454 889.546021 85.066185 168.717072 91.054535 1006.974304 93.069878 1227.799805 95.085564 750.205566 97.064873 3584.694336 103.021347 2133.470947 105.070175 1340.484985 107.049644 108.311279 109.064194 1155.563477 109.101364 208.803604 111.029053 193.531601 117.06987 364.354095 119.049377 90.18399 119.08532 1091.18103 121.064835 6350.975586 121.077507 78.891609 123.080978 2262.388916 123.116135 136.863266 125.043983 240.33609 129.070251 372.442108 131.01593 3203.968262 131.085373 1056.057251 133.065216 352.987579 133.100876 494.275543 135.081207 801.87915 135.117371 207.144714 137.09642 441.074127 141.069244 528.961304 143.085419 912.366394 145.101089 1668.138184 145.10936 175.118103 147.080551 702.00354 147.116592 1956.457153 147.124191 84.018898 149.096375 395.304382 149.133057 663.287964 153.070114 145.231247 155.084656 568.583984 157.102127 577.607178 159.081696 211.25087 159.115433 241.520676 161.096741 612.149109 161.129944 309.223022 163.111908 1522.772827 167.0867 121.515656 169.101318 1064.638916 171.081375 153.298874 171.116455 537.119568 173.096222 875.314819 173.132156 706.116333 175.111847 748.265686 183.116425 288.979614 185.095596 350.639984 185.13324 1527.692505 187.056061 97.679268 187.148514 371.138794 189.128265 251.205856 191.090149 88.251625 191.104019 140.737442 195.116821 231.066147 197.095413 84.709099 199.144196 133.797104 201.071472 152.46785 207.116577 319.045776 209.125137 49.729477 209.133713 400.290894 211.147858 239.84584 213.126068 108.591255 217.102814 105.457474 219.082687 163.910507 221.09668 186.248322 221.131683 153.077087 223.11203 77.388367 223.146301 66.465446 225.069931 74.243652 225.126846 258.231232 225.164948 98.301834 233.129547 212.573837 236.156418 77.058182 239.14389 201.629059 239.178696 77.474899 241.15831 210.18399 247.116348 218.34259 249.160797 631.235657 251.144882 260.929413 251.178543 786.939026 253.155365 262.860291 259.113922 126.756348 263.181244 136.213821 265.16217 154.720032 267.120636 153.726517 267.174652 1654.690552 269.188599 2521.421875 273.16687 196.693146 276.152466 109.477852 279.176514 246.109863 285.182831 67.611633 286.19223 229.957764 287.197906 978.100891 291.175018 1256.889893 297.131439 148.272003 297.181854 359.158295 301.16037 159.440048 303.141937 92.883636 307.148682 269.679047 309.183594 934.891052 315.183472 71.174545 325.162109 976.753967 327.152039 77.718544 343.172546 3738.554932 361.183594 2529.723633 381.189972 58.913467 END IONS BEGIN IONS TITLE=CCMSLIB00016267430 PEPMASS=345.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mivavotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1 INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23) INCHIAUX=MJHOMTRKVMKCNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267430 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267430 SCANS=3516 39.024433 277.580566 44.050171 158.714615 51.024162 104.66304 53.039005 945.228577 55.054825 518.488464 56.050301 4190.771484 65.039597 426.282501 77.038879 855.723267 79.05452 6658.63916 81.070213 18498.714844 81.079979 182.621109 94.064568 29.062901 96.080444 498.419067 98.096458 12537.970703 105.044914 91.706467 131.059097 98.746178 149.050354 756.277527 152.062119 91.008682 153.045837 2981.934814 163.052017 73.946533 164.061478 47.498039 165.044662 47.1101 167.073776 84.419289 178.07753 456.220062 180.057205 3433.226318 192.056137 118.214783 194.072525 31.002535 205.093307 98.026062 207.067795 4237.470215 218.072678 113.124939 219.070175 364.273285 221.08493 1377.772095 233.084412 173.802933 240.113037 256.124847 245.082352 90.579643 247.094223 89.066315 248.093781 16822.464844 248.114899 88.762993 249.32225 32.783905 260.094513 943.029297 260.119354 510.158691 273.123444 104.277229 284.120605 81.705986 286.110748 138.491287 286.121582 34.795559 287.112366 149.300629 287.129395 1000.205261 301.145569 1942.4646 301.170593 105.629555 302.154694 49.214176 308.147858 405.01886 308.154419 150.955246 325.173737 405.99353 328.106323 58.073116 328.157135 37561.953125 328.179596 295.439575 345.184235 4667.354004 END IONS BEGIN IONS TITLE=CCMSLIB00016267431 PEPMASS=367.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Parconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCOCC1COC(Cn2ccnc2)(c2c(Cl)cc(Cl)cc2)O1 INCHI=InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2 INCHIAUX=SWKACZZMDOWWGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267431 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267431 SCANS=3517 37.009029 266.840118 39.024536 1106.192383 39.028404 65.352982 41.040337 1324.880249 43.019817 30.184191 51.023094 47.476448 53.039173 82.733551 54.034832 86.982346 55.018566 2214.113281 57.033974 96.967537 65.039055 2806.482666 67.054596 3121.549072 67.062927 40.332932 69.0336 76.006828 69.045441 1404.403442 73.0289 75.69294 77.040268 100.134369 81.045151 549.081543 82.053017 1099.255127 95.048851 173.437561 115.054199 52.878662 122.998489 239.608429 126.045723 189.443924 129.065216 33.236767 146.0681 77.988663 149.012314 37.780453 156.070862 65.241356 158.976212 9866.649414 158.985611 184.655121 158.992538 87.787827 158.997467 39.085602 160.973633 2410.989502 162.023178 692.600708 164.018616 136.916229 169.00473 52.086426 172.954437 344.565704 172.966309 54.344879 174.951508 138.785736 186.971268 223.543121 188.970703 112.649796 196.992401 727.020203 198.965393 49.021416 198.988876 145.133698 219.042923 14.708257 255.008469 3173.857178 257.006012 857.362305 258.991516 334.07962 293.023773 81.615425 327.029449 2164.357666 327.039917 74.099037 327.048553 98.047501 329.015778 122.892693 329.025269 258.820496 367.061157 8706.643555 367.087402 54.413776 368.059082 417.373871 369.058289 2558.810791 369.075256 178.257858 END IONS BEGIN IONS TITLE=CCMSLIB00016267432 PEPMASS=501.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MB06322 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)NP(=O)(NC(C)C(=O)OCC)c1ccc(-c2c(CC(C)C)sc(N)n2)o1 INCHI=InChI=1S/C21H33N4O6PS/c1-7-29-19(26)13(5)24-32(28,25-14(6)20(27)30-8-2)17-10-9-15(31-17)18-16(11-12(3)4)33-21(22)23-18/h9-10,12-14H,7-8,11H2,1-6H3,(H2,22,23)(H2,24,25,28) INCHIAUX=BYKBUQDQTLDNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267432 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267432 SCANS=3518 44.050468 608.615356 72.044815 53.898899 80.829132 13.397099 92.050377 45.74612 92.733788 25.163353 93.052734 62.501766 106.006989 160.555847 120.045258 117.028511 124.015755 947.518066 150.025818 28.473301 151.032684 519.043884 152.046692 546.107727 152.773346 17.279829 179.028336 412.911865 180.041428 228.294327 180.0784 65.12809 193.074524 146.18335 194.087234 50.172768 195.021683 57.367393 206.047165 131.513474 208.073273 318.566711 215.003448 58.350933 221.075241 74.108055 223.0914 596.702759 223.101395 84.904945 224.083099 21.424267 231.096756 81.313522 241.988235 71.443672 248.118256 45.656704 249.105911 3735.321777 249.126175 36.856316 250.101349 66.501678 250.275452 29.40563 264.109924 23.088614 264.116882 126.427315 285.045807 13542.769531 285.065491 61.875908 286.038452 50.418167 286.934509 19.037779 287.0401 293.693542 294.348877 34.517735 294.543579 13.503382 303.069946 42.153835 313.07724 2642.189697 313.09201 34.608139 314.070038 53.17112 328.082489 30.955271 328.08905 123.185318 331.080322 18.219175 331.087769 253.02153 356.119385 7093.228027 356.144257 35.830643 358.112396 28.916191 359.124176 35.456234 374.13092 299.327026 END IONS BEGIN IONS TITLE=CCMSLIB00016267433 PEPMASS=407.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lincomycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25) INCHIAUX=OJMMVQQUTAEWLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267433 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267433 SCANS=3519 41.040234 253.859818 42.035297 615.482178 44.050919 350.295532 55.05481 446.33493 58.065952 789.374634 61.011341 99.506477 67.054932 279.365326 68.050133 228.774765 69.070778 674.373413 70.065567 1720.238281 71.015038 196.508621 82.065567 1011.609375 83.086418 275.316772 91.022224 143.88765 95.084892 218.730652 96.087074 179.570129 98.095573 160.964233 99.103333 32.581009 111.103493 99.494049 112.114227 55.144455 124.111145 507.511871 125.995476 42.210503 126.127991 114111.109375 126.141609 1454.928711 126.222328 23.725616 126.363281 13.27929 126.387154 25.354696 126.453407 180.352249 126.46048 143.606491 126.819199 13.102184 127.038612 30.618849 127.045692 17.504953 127.092735 52.107586 127.103813 33.942982 127.285042 44.31712 127.512375 44.954552 127.562286 18.821171 127.716415 15.935147 188.092682 110.243095 216.087723 88.191833 287.192963 152.2742 288.199463 39.125526 317.205933 204.76564 359.217102 935.7948 407.220856 1013.438965 407.238678 57.712502 END IONS BEGIN IONS TITLE=CCMSLIB00016267434 PEPMASS=460.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=313489-71-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(N2CCN(C(=O)C(NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1 INCHI=InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33) INCHIAUX=VYNKVNDKAOGAAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267434 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267434 SCANS=3520 42.034988 83.566017 44.050549 268.713104 55.055145 1524.192627 56.050171 97.635796 69.070885 199.381958 70.06572 2026.968018 83.074875 89.786469 89.038551 237.738739 96.079758 402.023407 96.093018 61.74184 98.096565 18060.755859 98.108864 255.486069 99.091812 154.885513 116.049332 2376.391846 144.044373 29535.894531 144.060043 275.238037 144.93631 35.18 184.181046 5076.158691 249.102386 1296.443848 272.217987 100.3909 277.097229 471.594818 300.208557 88.241364 END IONS BEGIN IONS TITLE=CCMSLIB00016267435 PEPMASS=467.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VARLITINIB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COC(Nc2cc3c(cc2)ncnc3Nc2cc(Cl)c(OCc3nccs3)cc2)=N1 INCHI=InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28) INCHIAUX=UWXSAYUXVSFDBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267435 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267435 SCANS=3521 98.006256 72.581306 145.063797 86.688293 212.096542 26.617535 228.08844 143.907669 235.069794 16.201178 242.046066 20.28088 251.092163 25.33861 271.052734 48.28706 277.075623 109.805382 283.049042 38.296726 286.065948 188.914261 288.056793 24.136755 297.056671 106.48558 306.136505 98.594284 312.040405 142.501633 312.064423 1625.63208 313.034485 216.407806 313.048553 9092.327148 314.03241 25.144144 314.093506 67.924904 315.069366 24.796589 326.080078 49.735672 327.065155 172.004135 332.111145 81.210289 334.130585 86.483994 340.095428 141.901596 354.062256 45.818108 354.075256 4686.438965 354.09906 60.154488 355.295837 14.330063 368.091064 1478.9198 370.004486 18.693245 370.083984 185.951614 374.068207 57.157398 410.047546 50.300621 431.124786 67.711349 467.105133 845.829407 468.092804 77.699089 END IONS BEGIN IONS TITLE=CCMSLIB00016267436 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=93750-14-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12 INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26) INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267436 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267436 SCANS=3522 23.412716 25.423878 38.016273 178.449112 39.024376 482.360107 39.031971 14.763783 41.039837 1252.35144 41.046326 44.768894 42.035011 1341.226929 43.025944 67.819061 43.05505 717.906189 44.051113 667.511414 55.01926 229.029373 55.043339 55.741871 55.939129 64.773964 56.050278 1612.047852 57.034531 107.79261 57.058109 162.569016 57.071308 99.130295 58.065922 2195.310059 59.049896 369.628693 65.039276 815.528198 67.055382 388.292328 68.050896 552.327271 69.071213 86.271034 70.065491 6310.164551 70.072899 185.847855 71.073257 1901.56665 72.044739 168.815826 74.06041 1442.020996 77.039299 2360.722168 79.054779 807.621399 81.033546 261.335541 81.069817 184.097763 81.075439 104.806046 81.080353 100.860085 82.065659 132.326797 84.080933 3164.673584 86.060509 1443.247925 89.038925 220.187057 91.054916 310.799988 93.033867 2252.632324 95.049103 4760.500488 95.06192 19.561169 96.081184 698.617065 98.096611 10688.111328 98.10714 179.122574 100.075974 426.43335 102.091499 2111.55835 103.053551 274.324585 105.034004 368.85733 105.069633 1384.631958 107.049362 921.405762 107.085426 143.246231 109.028397 829.49585 109.066025 158.77475 110.030029 92.515297 112.074844 106.529045 114.083405 66.596817 114.091431 5881.864258 115.054886 73.751465 116.04966 134.745972 116.107193 3252.580078 118.086639 221.983627 121.027824 486.522919 121.041145 62.773266 121.064018 328.699158 123.044167 5415.151367 124.062248 148.814026 127.053307 192.800751 128.04924 174.233368 129.07045 317.720673 130.029572 169.672485 130.086472 127.027222 131.048721 460.368011 132.20108 15.554333 133.028351 996.016357 133.065338 356.561188 135.043198 99.785728 135.08075 560.017883 137.060043 764.870605 144.045685 784.719116 146.057709 187.807449 146.061996 122.18499 148.072296 64.968613 150.067017 122.00235 154.062057 44.554989 154.066208 173.649673 155.059326 36.26791 156.043274 152.26593 156.977951 10.871798 158.060349 258.835938 160.03923 379.237488 161.071274 125.691437 162.054245 2795.415771 163.074921 172.712479 164.083206 1392.334839 165.078964 118.779007 172.075577 851.559937 173.059601 112.495186 174.055847 331.378052 176.069122 92.78553 180.103348 753.305176 182.059204 264.842712 182.117325 138.644394 183.044449 108.711708 186.056854 167.496826 188.068878 162.368332 194.118484 1627.210083 199.085495 51.278187 200.07103 3322.674561 204.066071 142.375961 208.134415 105.873016 216.089691 73.555473 218.081055 2745.30127 220.1353 358.526764 222.148987 2773.510254 235.108704 118.589134 238.143982 2895.429932 257.129791 66.843819 275.14032 801.440735 275.155121 71.521729 399.189697 1139.241699 END IONS BEGIN IONS TITLE=CCMSLIB00016267437 PEPMASS=402.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRX-08066 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1 INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25) INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267437 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267437 SCANS=3523 44.050484 267.422302 55.055042 1589.891357 55.064308 16.758541 56.050545 68.978119 67.0588 91.441742 68.049301 176.803833 80.049782 153.984512 82.064827 496.704834 107.028824 1189.963867 129.089233 69.538376 134.028931 177.474213 134.03981 42286.679688 134.053909 400.865845 134.655472 15.994032 134.795776 41.717773 135.40184 15.511839 148.055237 102.989555 149.049423 111.636902 160.057724 146.138519 161.050919 232.066544 163.065994 1017.243591 168.965088 74.2966 170.976776 71.422615 171.058197 59.503139 175.066513 37.84407 185.989548 591.949341 187.982132 184.105255 188.086456 231.408218 215.094894 104.871689 216.102448 38.564205 217.113403 17586.236328 217.125778 54.943253 217.138733 18.486097 218.332413 18.333408 218.886566 30.533258 224.002991 143.426682 238.019028 37.187744 252.036194 1237.073975 402.09433 425.647217 404.09256 212.015427 END IONS BEGIN IONS TITLE=CCMSLIB00016267438 PEPMASS=444.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=796069-97-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1 INCHI=InChI=1S/C22H20F3N5O2/c1-12-5-6-14(20(31)28-15-7-8-15)10-18(12)29-21(32)16-11-27-30(13(16)2)19-17(22(23,24)25)4-3-9-26-19/h3-6,9-11,15H,7-8H2,1-2H3,(H,28,31)(H,29,32) INCHIAUX=ZZZJRULMCGMYRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267438 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267438 SCANS=3524 107.050446 91.455261 146.020462 484.687042 160.039154 373.743622 254.05336 4354.50293 331.118134 164.602676 339.108459 226.927383 367.101562 99.097359 387.106689 9188.349609 387.140106 23.788134 END IONS BEGIN IONS TITLE=CCMSLIB00016267439 PEPMASS=499.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sch-34826 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1 INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31) INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267439 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267439 SCANS=3525 43.019642 91.255241 45.034317 104.068565 45.380859 17.502886 47.013554 103.813004 55.018497 45.163773 55.05518 22.221062 57.03418 3458.699463 57.043217 19.876362 59.04998 478.891937 70.02948 214.065338 71.049995 107.530113 73.028946 55.236195 73.066879 59.06456 75.04377 29.881548 77.039185 105.368408 79.054245 198.638916 91.054398 1430.092651 97.065346 221.814606 98.024254 404.425995 100.039391 114.178963 103.03907 3611.222656 103.054321 542.780823 104.046661 49.716457 105.069878 1631.182617 106.064659 764.701538 107.04882 52.115585 115.048798 19.36668 115.053513 193.106979 115.075333 215.167328 115.606026 15.628893 116.035004 31.191526 117.068535 163.230942 118.065689 368.298615 119.049622 26.867779 119.07296 1149.876343 121.064331 48.830502 129.071243 136.619247 130.055664 144.736084 130.06517 8761.77832 130.081207 16.807775 131.049454 257.463226 131.086899 213.269699 131.171539 10.965432 132.066422 19.44483 132.07457 70.790634 133.064835 65.411911 133.084473 137.095596 142.049744 69.107056 144.080963 544.449951 146.071152 24.320559 149.060822 37.271305 159.066757 50.823437 160.07637 82.21254 164.070953 81.045258 173.421036 15.882726 174.091293 47.899872 192.101852 829.52417 193.084763 202.885208 202.084579 43.181793 204.102539 33.377613 205.085907 52.644897 205.10173 272.540558 220.098831 71.962746 220.11409 53.321083 221.930237 36.919178 222.127884 7043.181641 222.138474 57.448818 222.149994 28.879385 223.125168 161.176361 223.142838 30.458923 223.528809 13.410192 224.139206 25.071064 232.099884 11.232098 232.110901 72.727005 234.112854 37.398811 235.138412 35.682159 250.113968 42.605091 250.124283 267.668732 267.148346 28.187828 268.134155 942.811218 276.140808 18.205202 279.14917 106.848145 308.163483 57.396378 321.149963 98.880814 321.161163 498.408264 324.158966 4844.518066 324.174744 43.0625 339.152466 79.956009 339.170319 11287.867188 339.188293 67.332596 339.194672 11.11073 340.18988 12.924492 340.227539 23.141943 341.287384 19.904482 341.776733 11.549745 354.202606 15.358975 382.186096 38.297508 382.201111 2369.505371 382.228088 58.590565 382.244904 15.134501 383.196808 18.579473 384.200714 19.911581 385.17868 93.298393 413.202179 24.81152 423.198212 12.982227 441.201813 73.787582 441.248047 24.15414 499.237488 87.009743 499.246765 199.009705 595.096008 30.122541 END IONS BEGIN IONS TITLE=CCMSLIB00016267440 PEPMASS=521.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sch-34826 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1 INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31) INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267440 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267440 SCANS=3526 119.085609 19.543421 139.026306 13.982795 167.04332 31.183342 243.082367 22.682451 259.097961 11.237989 259.106812 37.968025 346.141052 21.99402 362.151733 11.328557 404.176117 34.303722 404.184174 13.120158 419.09552 12.187413 450.188202 18.621929 521.207947 21.09306 521.225647 414.044708 522.226196 28.458879 END IONS BEGIN IONS TITLE=CCMSLIB00016267441 PEPMASS=421.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AS-35 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCc2cccn3c(=O)c(-c4n[nH]nn4)cnc23)ccc(C(C)=O)c1O INCHI=InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26) INCHIAUX=RVRGDCZGEKSIRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267441 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267441 SCANS=3527 78.033447 391.457733 92.049438 585.001587 116.049301 132.546494 117.044456 298.184113 119.059906 33.548874 144.054657 171.821198 171.066284 246.672836 173.058807 146.582245 184.051254 153.656708 195.102234 84.536949 199.061188 849.744934 200.068924 1201.595337 863.795349 10.498808 END IONS BEGIN IONS TITLE=CCMSLIB00016267442 PEPMASS=638.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dibenzothioline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1 INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38) INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267442 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267442 SCANS=3528 51.023506 344.041199 74.134697 27.441799 77.018234 106.232254 77.03894 14037.932617 77.045807 290.816986 78.585388 64.777008 79.054466 479.094696 86.772308 112.213196 95.048706 677.096008 95.601585 17.761723 105.008118 86.799751 105.020126 172.146301 105.033714 221251.765625 105.045891 9486.517578 105.330307 607.057007 105.336685 720.974365 105.394516 96.349228 105.51709 32.285702 105.659286 64.860809 105.675056 23.841501 105.703674 17.195498 105.724915 38.312027 105.736092 32.012379 105.808334 22.513851 105.870911 108.671806 105.882988 21.192015 105.922745 31.569563 105.968338 34.593948 105.998734 20.809362 106.251656 28.529675 106.447311 10.990014 106.569649 82.91169 106.743858 44.791801 107.281204 17.173468 107.478897 33.62957 108.060425 18.68469 118.032768 410.690582 122.058113 671.102356 123.04274 85.124542 123.066658 524.062317 124.077705 183.466919 140.07045 5710.164062 141.081223 152.65303 146.027496 408.455658 154.012039 12.47244 154.032059 936.541809 156.048218 320.122711 164.050949 121.122162 165.036499 3101.900146 167.03595 89.031174 181.08432 71.429504 181.098495 300.407043 182.064087 316.35965 193.032074 10414.03125 193.048386 12.292029 195.024979 122.652763 197.092621 428.470642 208.075256 142.841141 222.057678 53.138416 226.089569 576.164124 232.042816 1544.912231 239.085648 157.946121 244.085098 112.443283 244.097107 4440.945312 244.120438 53.660065 245.108398 81.260246 249.070465 45.179592 250.052963 593.490356 258.05542 93.373291 267.080688 800.048828 268.084045 442.08728 286.091034 198.610153 301.117584 341.724274 325.08725 90.955826 372.11795 156.903214 389.116394 19912.792969 389.137299 91.452286 390.138641 106.025246 390.177673 64.630974 390.68454 25.352724 431.111908 145.953232 446.139282 519.460083 516.127808 80.644859 638.164856 1130.374268 638.361084 48.541149 END IONS BEGIN IONS TITLE=CCMSLIB00016267443 PEPMASS=660.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dibenzothioline [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1 INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38) INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267443 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267443 SCANS=3529 105.033798 336.139893 134.02182 196.861877 140.016037 104.416641 144.041718 88.966766 160.035721 72.166573 162.052826 92.107796 165.997269 21.104643 204.14946 29.731462 219.074829 32.372902 233.021759 38.089352 273.08374 482.486328 289.061218 834.483582 334.128998 64.336716 386.129211 49.6703 394.095703 145.819214 395.099945 131.573242 408.111847 38.089352 409.083771 382.796326 411.097534 3441.80835 412.085907 50.023491 418.103363 553.369507 422.116547 227.848587 450.148163 49.678574 451.095612 135.738052 466.103882 115.540771 466.121399 59.19178 468.101074 114.54454 468.119415 1684.8302 468.152344 91.856789 470.100891 40.384308 478.106415 428.422852 494.105713 51.56736 510.144897 106.563492 522.127319 685.237366 554.109131 43.362484 589.131531 37.197872 629.132507 22.488472 656.68634 47.004139 659.646484 17.798502 660.099304 159.204758 660.117432 394.092865 660.14563 39665.660156 660.174622 439.996246 660.334717 26.037373 660.397034 48.032063 660.544617 18.925957 660.671509 24.717169 660.693115 31.073551 660.717346 16.126001 660.913696 59.72131 661.019836 38.017979 661.059143 26.958981 661.254639 54.049061 661.503418 24.853613 661.996338 42.375587 662.029602 67.403999 662.072754 40.619099 662.447327 12.995392 662.601196 33.871323 662.837769 35.79705 662.988647 32.609718 663.091919 16.98591 663.148499 389.44458 663.40155 29.414169 664.445984 21.710133 1098.560669 41.891735 END IONS BEGIN IONS TITLE=CCMSLIB00016267444 PEPMASS=428.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163207 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 INCHI=InChI=1S/C27H25NO4/c1-2-30-25(29)19-31-23-15-9-10-20(18-23)16-17-24-28-26(21-11-5-3-6-12-21)27(32-24)22-13-7-4-8-14-22/h3-15,18H,2,16-17,19H2,1H3 INCHIAUX=APDGRKFNSUBDFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267444 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267444 SCANS=3530 71.088142 17.690866 77.038971 2596.148682 79.053955 230.988876 91.054787 2613.101562 93.068985 200.372757 95.048973 119.071274 103.045845 92.958015 103.054405 24742.205078 103.064392 233.799789 104.049782 1512.919312 104.061798 2277.326904 104.953857 28.991402 105.033699 9869.200195 105.583839 16.534952 107.049103 1658.634277 115.05442 465.789001 116.049667 300.05481 117.033844 76.584877 117.069733 1461.978638 119.049828 616.86969 119.061066 63.788921 121.064819 1565.452637 121.072433 133.554947 127.053772 187.501343 128.014328 16.282919 129.057037 650.335815 130.065109 1843.7146 131.048737 1080.378296 132.045227 276.153748 132.080811 115.389542 133.064728 2138.645508 133.082367 84.655708 134.076538 33.636398 135.082581 241.768417 137.059189 53.353367 141.071487 129.000473 144.081299 43.410694 145.065094 678.72113 145.102829 75.999443 146.061661 257.013397 147.044586 141.174026 149.059494 87.061974 152.061981 1062.86438 156.044312 223.419525 159.054306 366.364532 160.075897 501.823914 161.059723 2964.489746 165.054077 771.015381 165.070465 1525.270752 166.084045 165.150284 166.880554 17.293592 167.085434 10929.713867 167.102051 163.469421 177.069824 667.715271 179.0672 28.093721 179.086288 1134.608643 181.248291 50.01981 183.080566 185.147461 192.078323 61.851803 193.086014 592.223267 194.072845 431.713318 195.080627 4371.060059 195.105133 63.951385 195.117004 132.374985 205.076187 106.293762 205.086563 149.682953 205.102264 64.123352 206.096298 2128.661377 207.068298 91.844307 207.078461 215.805313 208.073593 123.838943 209.096954 275.000366 218.09935 220.631485 219.100845 437.198395 221.099716 179.323288 221.120514 550.420471 222.093109 560.75708 233.097092 75.773521 234.0923 2329.544434 234.111496 69.904739 234.125031 55.503433 235.09903 3021.247314 246.091187 145.301559 247.099808 977.561035 259.103027 47.846718 262.121887 289.328339 267.107269 31.450983 276.101196 202.52475 282.128632 205.886765 309.128906 94.794983 311.130371 63.577927 311.139709 45.359715 322.148529 68.511902 323.127472 99.61071 324.138062 185.447357 326.152527 363.034912 336.138 571.057922 337.124207 131.475876 340.136871 135.196289 341.141663 1645.28125 354.135315 60.917721 354.14859 5873.699707 354.188843 28.902554 355.13974 195.183426 369.172577 502.99118 382.141998 990.46344 382.177979 424.438171 400.153992 6050.51709 400.179291 201.91069 410.174133 130.611694 428.185394 24178.839844 428.205994 117.666069 428.590698 12.27317 429.209381 43.099586 430.536285 26.11945 461.735992 14.802977 911.312988 13.094103 END IONS BEGIN IONS TITLE=CCMSLIB00016267445 PEPMASS=492.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Grapiprant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32) INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267445 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267445 SCANS=3531 54.034096 38.601559 91.054192 303.591705 133.077042 28.955635 135.498215 13.098505 160.087799 243.097794 161.095871 38.949417 174.102249 5384.514648 174.104935 58.051762 174.117554 94.63504 194.046356 45.770992 210.114624 72.852264 265.157562 6836.991211 265.166656 141.851868 265.176208 60.917645 266.170044 26.030596 266.182556 47.650055 278.16687 385.92395 279.160828 42.875908 295.059052 125.939423 295.104034 20.689013 295.113708 43.486885 295.131256 73.259926 295.167145 133.805389 295.192261 112753.171875 295.212402 4274.57373 295.34787 22.196877 295.425842 35.830593 295.560699 27.42091 295.578888 12.876949 295.689697 162.178131 295.700134 257.866882 295.709076 26.672911 295.794098 16.164528 295.989288 35.494263 296.134888 51.485481 296.159851 45.553589 296.172424 10.945368 296.178131 18.09194 296.284027 19.606865 296.301483 37.159534 296.349396 37.386265 296.359436 27.435713 296.38797 14.392451 296.412903 14.119713 296.50827 15.618279 296.531921 15.82482 296.551697 21.345091 296.581177 16.012325 296.609528 27.209969 296.636658 40.576099 296.719971 10.258592 296.88739 12.52986 296.90564 19.333471 296.923309 22.543247 296.99707 23.981604 297.049316 46.40411 297.071533 10.644439 297.186157 127.712868 297.249634 23.956274 297.329498 16.544285 297.431091 14.195698 297.618408 25.394354 297.879547 27.632355 297.927643 18.562101 297.942688 11.047497 305.137787 62.089035 319.2341 47.968143 320.867828 39.56464 320.932526 29.215509 321.170929 38577.957031 321.192017 307.561188 321.328125 24.433535 322.063385 22.53208 322.092621 17.708481 322.197021 46.186546 322.332764 27.568502 322.456848 35.831207 322.531586 22.049299 323.205933 17.320181 323.216858 11.870264 323.239807 12.576973 323.561188 15.524615 323.801392 11.189601 492.204865 1075.82605 END IONS BEGIN IONS TITLE=CCMSLIB00016267446 PEPMASS=420.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL517646 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC1CCOCC1)c1cnc(Nc2c(Cl)cc(Cl)cc2)cc1C1CC1 INCHI=InChI=1S/C21H23Cl2N3O2/c22-15-3-4-19(18(23)9-15)26-20-10-16(14-1-2-14)17(12-24-20)21(27)25-11-13-5-7-28-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,24,26)(H,25,27) INCHIAUX=RSZNJMNZSVCMKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267446 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267446 SCANS=3532 41.040791 161.510315 43.018478 73.821159 55.054344 255.149216 57.033192 150.742661 65.039215 56.550499 67.054672 65.946556 69.070206 799.175598 77.038902 247.190262 79.054581 797.052856 81.070724 653.197998 89.039124 284.260925 91.05426 705.172241 97.065269 77.824699 99.080421 411.660095 104.048569 181.832642 106.064857 840.164124 108.080719 115.427986 116.049973 1885.166992 117.045303 50.033298 117.065033 60.490356 118.066643 404.526947 119.072784 1479.410278 125.004356 69.942001 131.060776 96.635895 132.045074 188.288742 133.07605 116.169075 134.060287 340.612122 144.043961 690.382202 146.059128 117.217918 159.971008 115.51384 161.070404 100.870438 162.053604 97.386574 171.972137 40.468864 206.085281 174.875366 234.079285 248.611496 241.053055 235.594711 242.052734 55.290455 243.068405 244.613983 244.05777 82.054916 259.051056 35.948551 259.144287 58.911636 269.047913 1247.041626 271.065948 124.133636 274.056763 61.505371 277.029236 5152.455078 277.049774 66.407181 277.943298 15.138693 279.008636 184.362411 279.026947 1745.30249 279.045227 866.129822 281.042633 279.538116 304.040222 86.910637 305.010071 33.351685 305.024567 11020.319336 306.41333 15.045556 307.021545 3558.246338 307.040466 654.124817 308.037842 59.569565 309.034424 89.755936 322.053864 316.15387 324.04657 136.373245 384.145905 165.505615 418.106171 58.508785 420.106873 86.919128 420.123993 14601.543945 420.149078 139.665421 421.170624 11.852129 421.40274 22.968548 421.736755 17.039791 422.121521 5630.15332 423.173096 19.928984 424.113678 133.410095 END IONS BEGIN IONS TITLE=CCMSLIB00016267448 PEPMASS=332.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nizatidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1 INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 INCHIAUX=SGXXNSQHWDMGGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267448 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267448 SCANS=3534 42.03458 553.235352 44.049896 331.771729 55.041904 122.738098 56.049961 3703.654053 57.055943 123.670303 58.065338 16266.8125 58.072266 112.189156 58.7738 19.381407 58.995277 97.549416 59.062691 125.624237 61.010578 72.323753 69.044456 69.711472 72.002266 89.562828 72.068108 331.726318 73.010162 185.035629 83.059601 246.325287 84.002548 134.687729 88.021805 404.790955 90.036377 768.853088 97.011093 112.123688 98.006271 1227.608765 98.084312 153.014252 99.092178 534.679443 100.021553 432.039886 102.967987 163.228348 103.031487 103.140923 110.004906 215.656311 111.013588 2147.370605 113.007797 80.756927 113.02961 1927.292236 126.001671 54.868824 127.043465 72.822876 131.064072 5858.952637 131.075241 56.95105 133.05957 175.63504 138.037125 180.063553 139.032394 1168.90625 141.048645 68.823418 142.987564 189.908615 147.05658 123.739578 154.055801 1880.914917 155.540787 37.142284 168.062729 57.774731 171.003799 115.990273 171.018723 228.572327 187.033783 289.766449 199.035614 432.56192 215.069077 163.163345 216.062241 56.475079 227.133881 65.186989 230.078751 90.548103 232.093781 280.642883 243.085098 509.979889 258.070801 114.365555 271.104401 1427.533325 286.127808 284.786713 END IONS BEGIN IONS TITLE=CCMSLIB00016267449 PEPMASS=428.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CEFPODOXIME [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1 INCHI=InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24) INCHIAUX=WYUSVOMTXWRGEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267449 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267449 SCANS=3535 43.029903 404.577881 44.97971 2941.894531 53.038689 1416.169189 55.0294 2502.632568 56.013271 2090.337402 58.995136 568.067017 60.044514 708.487305 66.034172 3245.126709 67.02961 358.425629 68.037079 385.051636 68.049316 3500.781738 70.029137 514.157898 70.995277 634.75 71.049606 285.700623 71.99044 5983.330566 74.005859 1246.301758 78.034157 822.973816 80.013138 2288.294922 80.049652 4349.236816 81.043762 286.04715 82.029083 453.659454 82.065689 507.177429 83.990334 2182.717285 84.044151 585.24408 85.01062 3786.380371 86.006393 733.06366 86.024384 340.242523 93.045723 313.296417 94.028748 592.412415 95.023766 534.620544 95.060486 613.837646 95.990051 457.09433 96.04364 495.975342 97.010796 6132.249512 97.993073 1587.589111 98.006195 2343.445312 98.018044 410.180145 98.060966 481.00473 98.976982 633.672913 98.990425 293.729034 99.001213 10286.395508 99.984894 2632.047119 100.020882 680.351685 100.99691 421.132904 102.000893 2265.163086 105.044945 1260.740479 106.028229 1540.056885 107.060135 2514.991455 108.008095 451.700623 109.077148 285.815125 110.006554 1033.925171 111.00161 619.83252 112.021133 9569.138672 112.039307 10934.314453 113.006355 312.446869 113.017143 516.860046 114.000977 4102.024902 114.036606 341.939087 121.039215 900.032959 122.005753 1808.354248 123.001076 347.121063 124.008835 1955.658447 124.02182 4812.100586 124.039383 749.509033 124.050842 729.038879 125.004547 118849.789062 125.328568 300.070374 126.001083 1897.320679 126.999199 2438.656494 127.01004 1427.247803 127.979988 1651.295654 128.027878 1206.456665 129.000229 487.289703 133.038879 740.985535 135.99646 380.324127 137.017395 391.217072 137.999207 516.82489 138.012207 1691.112061 138.018387 2056.436768 138.996262 398.229797 139.03241 4265.277344 139.961349 291.971588 140.003693 319.294098 140.016327 6232.59668 140.028015 565.356323 140.999146 17365.451172 141.047577 295.924408 142.032455 409.240997 142.971603 301.163177 144.021759 558.482849 144.989929 712.38623 149.016724 564.770996 150.001358 651.973816 150.012329 430.883179 151.05101 729.220093 152.016327 2439.425781 154.005661 698.403137 155.014038 1376.258667 155.038544 448.119781 156.011292 13788.972656 156.022568 19001.292969 156.977783 313.479065 156.990402 386.803894 157.984695 819.84436 165.013092 834.665527 165.026779 509.029938 166.03064 11909.375 167.038559 1862.355225 168.011765 1357.726807 168.022263 814.010193 170.027206 2393.923096 177.998428 302.770325 179.003036 1237.102295 181.018158 3007.702637 181.984726 1071.092163 182.025726 6309.102539 183.033524 6396.873047 184.000259 835.695435 184.017624 1410.520996 188.037796 604.491821 193.018829 2644.832275 196.040207 398.903229 197.049286 4975.51123 198.004135 649.472351 199.994659 4328.13916 208.995453 1464.57959 209.012863 4891.526855 209.978943 496.595093 210.020645 5758.223633 211.029373 1618.872437 211.99559 1415.232056 224.036316 1219.062378 224.990707 670.530029 225.0345 351.615356 225.998016 2243.437744 227.005569 11020.672852 232.000183 283.315887 232.065826 597.868042 241.039261 3055.158447 244.064072 807.083191 245.050201 761.398193 249.026276 981.297913 252.985382 1400.452515 257.015747 2537.525146 258.022614 458.309143 260.058746 564.1651 266.999725 651.543823 274.022919 550.798096 277.020447 1337.843628 285.009827 1332.239136 END IONS BEGIN IONS TITLE=CCMSLIB00016267450 PEPMASS=262.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-10-Hydroxynortriptyline [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC=C1c2ccccc2CC(O)c2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3 INCHIAUX=VAGXZGJKNUNLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267450 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267450 SCANS=3536 44.049992 681.75824 70.065277 2263.285156 77.039261 318.712463 91.054268 167.165604 115.054008 1164.866699 153.070236 585.225647 165.070267 472.167694 191.086411 1814.648682 205.103149 1041.195068 215.086014 5822.543457 229.101135 1320.27417 231.117508 1282.416504 END IONS BEGIN IONS TITLE=CCMSLIB00016267453 PEPMASS=384.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC323 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C17H22FN3O4S/c1-26-11-16(22)19-9-13-10-21(17(23)25-13)12-2-3-15(14(18)8-12)20-4-6-24-7-5-20/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,22) INCHIAUX=UWOSBTBFQCNRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267453 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267453 SCANS=3539 44.049831 119.776604 44.980648 78.30632 45.034061 159.328705 56.049908 3087.869873 61.010876 3456.064209 61.015911 49.34692 68.050644 43.928509 74.059044 56.27697 83.031746 63.862808 84.045975 106.243004 90.036423 65.102623 97.048943 79.597733 102.037216 114.379265 103.053513 33.935349 109.044922 186.643677 116.049438 421.183289 117.057938 138.105911 118.032143 52.090477 122.040909 176.616699 124.055092 306.299225 125.050865 130.570602 126.073921 13.510193 128.050446 61.124008 130.032593 59.204994 130.066864 138.214432 131.059952 251.110626 134.059662 60.792618 135.047943 1424.397949 135.05632 108.229385 137.064621 866.442932 138.07106 313.606934 143.059891 182.617737 144.048248 180.103867 144.080154 53.918541 148.055756 3756.431396 148.06723 48.914238 149.050339 776.607178 149.074524 84.54248 151.066635 1328.160278 151.093384 95.880486 153.082397 667.15741 154.065628 73.210159 156.069809 26.406431 157.076279 187.092438 159.09082 56.166935 161.048325 86.552933 161.064789 318.921326 162.060394 116.308105 162.071472 1089.702759 163.066238 1814.790771 163.079025 143.927124 165.082733 1278.980103 167.073822 12.896412 169.076584 1146.398926 171.092987 331.714111 172.055267 380.23288 174.055664 37.963093 174.062363 194.792145 176.073517 283.125092 177.084335 376.875793 179.061813 155.993607 179.098053 604.14624 181.077377 87.834373 181.089401 826.517883 185.108597 277.902191 187.06633 129.796768 189.081741 1641.983032 189.10051 67.547646 191.097809 1678.292847 193.070511 48.92065 195.057266 209.831039 195.093735 2983.06543 197.073151 368.357269 203.097778 73.249191 205.076736 67.23159 206.112442 46.005985 208.124496 60.095852 209.108322 1271.489502 209.117294 91.153946 215.119644 406.412567 217.114731 515.681213 218.100998 101.393639 221.10936 83.247398 223.085876 154.884018 223.123032 368.44635 233.109009 106.00309 235.090622 63.737999 235.124664 3955.433105 236.08287 49.879761 238.100067 239.048309 241.098755 1528.395142 248.119461 120.554703 250.101074 259.517639 251.119202 53.015305 252.114731 1103.097412 253.097336 68.416519 267.098785 52.472988 268.089417 450.044098 278.129913 443.453156 279.114044 88.787979 294.125824 236.000412 295.114441 202.831528 296.14035 4386.742188 296.152618 346.282806 322.136688 112.287163 334.1203 65.8106 336.129944 74.308868 336.138489 119.105492 340.109436 19.700787 340.120087 72.254425 340.144653 295.122955 340.150635 415.717926 384.122833 22.800821 384.138855 4428.98291 384.179871 90.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016267454 PEPMASS=516.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-384 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35) INCHIAUX=CLHMYBJIOZXCEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267454 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267454 SCANS=3540 74.389206 11.0 207.151184 11.0 210.646988 11.0 361.522064 11.0 388.018951 11.0 417.003662 11.0 491.090668 11.0 582.32196 11.0 593.273254 11.0 628.249939 11.0 673.130432 11.0 793.158264 11.0 1047.597412 11.0 1244.018433 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267455 PEPMASS=494.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-384 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35) INCHIAUX=CLHMYBJIOZXCEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267455 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267455 SCANS=3541 39.551224 35.325638 42.033989 118.02533 44.013657 20.789238 44.050755 52.84338 56.048534 45.572308 58.065418 529.730347 67.054604 100.272202 68.04895 124.112381 69.033775 590.912109 70.06588 66.73436 79.054932 53.669708 84.080605 2069.377686 86.060547 133.911697 91.053947 206.006653 108.080368 68.105354 110.061287 59.839119 110.095932 859.533508 119.085579 42.671684 133.100586 467.823914 135.117722 111.039818 146.021729 213.972809 150.127884 390.603149 151.111084 144.253418 161.09494 90.976479 163.047134 78.29953 173.032425 32.236435 175.048355 50.406422 176.104248 87.339287 178.12236 921.68335 187.047577 110.331543 189.063461 9057.902344 189.073334 269.632538 189.099197 50.632317 189.919098 30.818554 190.059372 117.118401 190.158539 64.503098 215.079254 7136.470703 215.101913 65.303993 216.075775 72.419334 218.154114 1632.486694 232.106079 3009.812256 235.18042 1269.301392 249.151306 1009.139038 263.176514 58.992397 272.027527 58.548885 272.120575 81.433456 272.137177 56670.371094 272.15799 430.990875 272.618103 28.559763 272.628296 43.064888 273.011749 25.000198 273.065521 15.946337 273.269531 13.238025 274.138306 92.661705 306.212708 60.633354 307.215424 73.237053 384.056702 45.470364 426.268738 283.094757 446.272827 971.28418 449.253815 638.792175 474.267181 1496.366333 474.314209 83.417206 494.249634 150.137329 494.273712 19741.847656 494.301056 153.752396 494.308167 52.929787 495.299347 131.856735 496.389709 33.867199 497.025391 13.378043 498.946045 13.5485 END IONS BEGIN IONS TITLE=CCMSLIB00016267456 PEPMASS=328.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thiphenamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=WHLUQAYNVOGZST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267456 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267456 SCANS=3542 44.050255 153.01593 46.065502 173.027969 58.065414 389.824799 61.011051 2584.524658 65.038872 39.839466 72.080315 421.443878 74.096695 3491.445801 74.105232 138.225677 75.09391 101.08567 86.096405 347.593475 100.11264 417.737701 100.122887 14.652408 106.068085 78.867241 115.054848 50.158844 121.010391 81.704025 128.061768 463.889984 132.084106 151.966843 134.099609 2294.457031 141.069458 707.314941 149.040894 94.218323 151.053909 996.663574 152.062103 17383.982422 152.077896 191.81839 152.832367 13.04058 165.069656 13492.960938 165.084457 112.477379 166.048035 50.011906 166.087234 125.830582 166.099701 73.39238 166.897461 24.602968 166.931686 11.341974 167.014664 18.775278 167.041641 49.278164 167.052017 33.018562 167.065536 36.866959 167.071167 144.617798 167.085785 106577.195312 167.101379 1311.636719 167.177078 24.267036 167.187241 20.405684 167.194946 26.140627 167.209702 10.212007 167.460464 76.037506 167.46817 78.073212 167.782913 25.57086 167.809189 13.549193 167.836792 12.175745 167.869431 10.404527 167.889862 13.109577 167.945862 59.47263 167.968918 23.30224 167.986862 17.913454 167.996643 29.028894 168.036087 41.387016 168.054962 25.321392 168.073929 31.649529 168.17598 21.278845 168.221085 29.440947 168.276352 46.606384 168.388702 21.257755 168.417969 15.16873 168.586411 24.88345 168.62973 22.632893 168.861496 54.15313 169.064102 104.42804 169.316772 11.032697 195.080704 2628.723145 255.085114 595.53302 255.094223 57.854042 328.168091 178.260254 328.174744 173.273438 329.177582 142.572327 END IONS BEGIN IONS TITLE=CCMSLIB00016267457 PEPMASS=332.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SC 19220 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2 INCHI=InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22) INCHIAUX=KNURFLJTOUGOOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267457 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267457 SCANS=3543 43.018581 617.705139 59.024384 157.292374 77.038918 265.832947 79.021507 72.067177 91.054382 531.807129 95.011597 62.355801 101.034744 501.668518 110.999176 142.285583 116.0354 33.590172 126.011398 89.810577 126.994881 163.648788 138.011551 350.043762 151.002777 46.152851 151.055954 58.734634 152.060898 513.629883 154.006088 57.418205 165.069641 64.167786 166.005981 491.4935 166.066025 127.449921 167.072678 296.813721 167.086639 140.521713 168.000061 20.367512 168.057449 122.245705 169.089828 113.078568 177.056717 417.25177 179.073273 1150.828125 180.057358 170.825409 181.065277 986.501221 190.041611 69.474243 195.066635 407.376831 196.075775 3309.390625 197.083176 3480.543945 202.041626 118.116196 204.057083 105.787582 214.04213 2676.390381 222.055191 1264.145264 223.06398 1506.459961 230.036194 343.652557 232.052383 4574.385254 258.030151 598.306458 260.030304 51.568821 273.041412 85.241478 290.068817 49.742119 END IONS BEGIN IONS TITLE=CCMSLIB00016267458 PEPMASS=538.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MSQ4Y6W7VA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCc2cc(OC)ccc2)N(C)C1 INCHI=InChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3 INCHIAUX=ZVCROHONSVCKKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267458 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267458 SCANS=3544 42.034409 2758.724609 45.03437 74.643158 55.054764 4007.542236 57.070129 10892.666016 67.042519 5286.781738 67.054626 18091.691406 70.065788 49434.804688 71.085754 5019.573242 74.060326 8850.527344 79.054909 6697.47998 81.070091 6984.830078 82.040169 193.636398 82.06588 177646.921875 84.081375 88167.03125 85.077087 293.118011 94.065117 2875.889404 95.073334 6332.397461 97.089279 539.488037 100.076485 3470.771973 103.054474 722.516541 103.158714 70.019188 109.153557 120.199158 110.097122 81562.414062 123.080658 560.587585 135.08078 26833.814453 136.21022 27.710579 159.080414 7274.98291 174.108414 52.324684 195.075333 123.150925 199.112305 949.816711 213.127625 829.623474 214.123428 393.401428 298.181152 3480.166016 307.170166 1232.088501 310.274048 23570.919922 338.21167 43229.039062 538.390259 103934.179688 541.39209 38.07729 END IONS BEGIN IONS TITLE=CCMSLIB00016267459 PEPMASS=309.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Delpazolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2c(F)cc(N3CC(CO)OC3=O)cc2)C=N1 INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3 INCHIAUX=QLUWQAFDTNAYPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267459 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267459 SCANS=3545 151.066833 120.0 239.083572 56.0 309.134491 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267460 PEPMASS=273.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pilsicainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)CC23CCCN2CCC3)c(C)ccc1 INCHI=InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20) INCHIAUX=BCQTVJKBTWGHCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267460 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267460 SCANS=3546 53.039352 228.924179 54.033669 95.18502 55.05484 331.15976 56.049503 230.670517 67.054825 163.45491 68.049873 628.561279 69.056091 230.585648 77.038872 438.373657 80.04982 684.966553 82.064507 1847.885132 91.053551 219.645248 95.071762 151.242752 108.080544 2864.276611 109.9907 135.293289 110.070061 16.916069 110.082504 146.505463 110.096512 127859.21875 110.109245 1845.006714 110.223755 34.386272 110.255089 55.370049 110.401207 244.384399 110.409241 218.040558 110.653214 67.394386 110.664276 24.621841 110.68576 29.411545 110.744003 18.941341 110.780769 36.6805 110.863113 46.512638 110.981796 58.278004 111.192154 38.982838 111.245369 38.604679 111.379181 41.092045 111.418343 24.0 111.467049 33.832138 273.196045 970.436829 END IONS BEGIN IONS TITLE=CCMSLIB00016267461 PEPMASS=339.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163139 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1 INCHI=InChI=1S/C20H26N4O/c1-14(2)23-18(25)17-13-22-19-20(8-10-21-11-9-20)16-6-4-3-5-15(16)7-12-24(17)19/h3-6,13-14,21H,7-12H2,1-2H3,(H,23,25) INCHIAUX=BPTXAAJIYKXDMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267461 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267461 SCANS=3547 40.018303 108.76358 41.027924 98.10865 42.034389 378.47821 56.04995 1122.117798 69.046379 96.842384 80.049454 111.800301 81.044846 953.099426 91.054176 617.773499 93.045036 176.532532 95.024231 534.345093 95.056541 139.022964 107.024925 122.302986 109.03756 192.870712 112.050804 256.117859 115.053787 726.868408 117.069321 580.274658 128.062241 1054.548584 129.069916 2364.708008 131.08429 209.518768 134.04744 115.150734 141.069824 655.649048 142.0784 978.160889 151.054367 104.945679 154.063736 125.400909 154.078568 159.794937 154.096573 715.72052 155.085571 555.87677 157.101791 750.774292 167.068146 57.544765 167.085129 180.934952 168.07933 466.122406 169.100296 91.03672 170.09639 147.491959 180.081329 636.752869 182.084183 238.915833 184.110046 187.866867 186.128067 1658.097168 186.144318 34.091045 194.086227 205.683258 194.095917 160.201218 196.11319 94.96328 197.108185 557.658569 207.093475 207.914322 209.070862 238.578461 209.108475 630.742676 211.125809 166.133987 223.084961 262.221069 223.122604 155.654938 225.139374 1127.860596 235.084595 216.903595 235.12207 80.896713 237.103058 158.557007 237.136932 459.981934 240.113617 302.59317 251.112457 96.211937 251.121063 63.376427 252.111801 571.323242 254.127045 182.504196 254.165405 631.01001 256.142639 76.684776 263.11673 898.307251 264.116455 88.908951 280.144867 1093.12439 282.159943 8738.410156 282.17981 111.115532 294.159271 2472.265137 294.178955 20.709257 295.167969 7871.478516 296.236664 34.290745 298.191406 113.714615 310.192291 1519.781494 322.191284 11648.958984 337.203278 936.666443 339.20105 146.029846 339.217651 28363.486328 340.483826 60.703896 340.692535 10.460597 END IONS BEGIN IONS TITLE=CCMSLIB00016267462 PEPMASS=345.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rhodamine 123 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2 INCHI=InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3 INCHIAUX=FCGVBHISQBBIQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267462 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267462 SCANS=3548 189.069946 58.455746 246.094269 21.789692 249.911774 24.123873 257.082214 65.205566 268.075287 52.218761 270.09079 381.993317 285.102234 1718.994995 285.119629 47.313072 286.087128 107.97509 296.064087 32.77375 316.115723 48.164219 328.100677 43.42131 331.106781 37.960007 344.793152 16.717821 344.999725 21.158628 345.08429 68.76915 345.091431 42.343998 345.102173 61.768421 345.123871 77757.398438 345.145416 1507.681519 345.242493 34.921844 345.381012 11.164826 345.411774 17.257799 345.663208 37.951118 345.674255 108.692825 345.767334 33.081169 345.986115 47.149506 346.049072 16.533678 346.106567 267.960419 346.109833 386.997284 346.250702 12.016143 346.382233 12.243568 346.506104 43.116909 346.535339 28.474552 346.746094 16.009501 346.766388 46.393478 346.822174 51.852764 346.937836 19.573082 347.033661 19.70797 347.112732 41.921844 347.180695 13.725408 347.307098 23.224348 347.420685 33.99905 347.460083 25.754471 347.902618 17.33235 348.528961 13.219142 END IONS BEGIN IONS TITLE=CCMSLIB00016267463 PEPMASS=317.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butalamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1 INCHI=InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21) INCHIAUX=VYWQZAARVNRSTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267463 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267463 SCANS=3549 39.023212 275.617035 44.049603 955.585999 57.069942 1598.171997 59.064148 104.015953 72.080727 963.954529 77.038383 13556.507812 77.044792 83.693771 78.04612 138.045822 87.055084 2214.099609 100.111778 1452.457642 114.127419 858.56543 143.11731 3170.473145 145.039719 13665.53418 145.078903 68.35257 156.174667 2398.794922 188.081833 11005.706055 199.180679 3049.256836 END IONS BEGIN IONS TITLE=CCMSLIB00016267464 PEPMASS=496.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mibefradil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32) INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267464 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267464 SCANS=3550 58.064503 78.449089 84.080605 3247.936279 131.060669 132.101791 135.055908 88.633026 135.060852 839.188049 147.060379 189.076309 157.075958 449.244812 159.091354 8795.055664 159.099365 218.255829 161.077042 361.98996 175.092499 147.562561 190.134323 356.552185 202.13414 4556.743652 217.139893 100.871063 406.263275 430.97702 END IONS BEGIN IONS TITLE=CCMSLIB00016267465 PEPMASS=457.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK1292263 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1 INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3 INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267465 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267465 SCANS=3551 39.023716 171.041199 41.038628 1085.765137 42.033741 132.836533 43.054474 2702.322754 44.049477 99.813148 53.038776 385.808563 55.029819 241.809296 55.054073 644.029602 56.049339 224.054337 67.0541 558.381714 68.050156 99.806343 68.951904 124.076782 68.988548 39.371311 69.00843 72142.867188 69.018158 1419.032715 69.056992 228.836243 69.069443 942.741882 69.095558 18.832115 69.539726 34.080376 69.560631 31.233057 69.672615 28.467939 69.696442 69.898338 69.968193 15.043392 69.98922 21.535233 70.005157 244.47316 70.064964 563.640198 70.349274 10.00582 70.401085 18.56378 77.038841 350.252472 78.984909 81.308754 79.054047 2338.605957 81.069725 3060.375488 82.029045 209.694336 82.065041 891.933289 83.03437 62.977787 95.048042 589.002502 96.080559 784.998352 98.033127 154.337463 98.096085 22129.771484 98.788963 10.441778 99.106667 38.134232 105.03212 275.759277 106.063828 168.405777 111.055305 11525.714844 111.066154 110.640205 112.052658 88.880386 115.055115 183.861481 123.09285 691.618835 124.075134 371.286682 126.046913 82.548019 126.090904 114.379593 139.086823 103.906052 140.082581 364.952728 140.142914 156.646057 141.070404 148.212234 143.050735 682.471008 153.059265 564.507874 158.059921 774.922913 166.097778 8724.364258 166.109665 125.320465 171.068054 4443.081055 171.083542 113.876717 205.030792 636.064331 208.144623 4676.383301 208.159515 44.939766 209.078476 94.255363 209.084259 75.753181 209.14122 200.30365 209.292511 22.867859 210.089264 77.593674 220.042374 217.514618 232.042999 1364.353271 250.054199 5047.587891 261.069397 46.048561 262.052917 1122.130493 274.053925 126.097618 274.059113 88.375694 276.069275 307.277435 288.06842 266.077942 295.140808 55.214092 302.122375 87.688766 306.062531 75.829903 330.115753 899.991577 345.124939 108.409241 372.141022 166.207764 373.122467 3177.166016 457.188965 844.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016267466 PEPMASS=334.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pefloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) INCHIAUX=FHFYDNQZQSQIAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267466 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267466 SCANS=3552 70.065445 69.0 290.168182 86.0 499.419525 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267467 PEPMASS=370.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amisulpride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC INCHI=InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) INCHIAUX=NTJOBXMMWNYJFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267467 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267467 SCANS=3553 56.049255 600.474365 58.064999 1426.696655 84.080956 3689.315186 98.096352 1818.118896 112.112198 17470.097656 121.051598 1176.324097 147.031677 2029.858521 149.047058 7265.880859 163.02446 163.338913 164.029892 135.520523 165.994888 104.099464 168.011322 2495.308594 177.995667 783.248718 196.006607 8634.263672 214.016922 2402.071289 242.048431 65086.398438 243.041962 334.115417 244.043503 836.459229 313.118103 75.1698 370.180359 6066.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016267468 PEPMASS=318.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161495 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3 INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267468 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267468 SCANS=3554 55.019066 115.061569 77.039017 387.170624 84.08078 84.451904 91.054222 2951.456543 93.069397 97.364845 106.04158 215.459473 108.056519 331.887665 115.055016 86.236023 117.068222 103.861221 119.059357 81.191872 121.064575 13532.458984 121.085953 90.94828 122.258118 16.186337 125.058777 115.89209 134.073013 303.799927 149.095612 3798.468994 149.103836 53.384483 176.103317 10.421533 END IONS BEGIN IONS TITLE=CCMSLIB00016267469 PEPMASS=427.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMD 57445 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(N2CC(CN3CCC(O)(c4cc5c(cc4)OCO5)CC3)OC2=O)cc1 INCHI=InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3 INCHIAUX=NINYZUDVKTUKIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267469 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267469 SCANS=3555 42.034081 1274.884521 44.049572 2955.679688 44.053696 134.806808 44.057022 47.376804 56.049458 1159.945679 57.033978 40.040565 58.065083 106.462975 68.049866 456.549744 70.065224 6091.533203 70.072533 54.125805 71.049042 123.830368 71.073448 93.925293 79.053719 112.652534 82.065231 215.354736 84.044518 85.087158 84.08062 1270.950684 86.060577 85.396362 89.038025 474.005341 91.055084 161.896484 93.060478 83.455246 94.040054 56.596989 94.064957 514.681824 96.080811 2093.568115 103.05481 88.701721 105.06868 52.819534 108.05645 1503.577515 110.098022 101.670471 112.075592 874.493225 114.092064 455.330841 115.053413 497.532593 117.034462 386.131378 117.06987 1596.841675 117.077988 77.162498 117.085754 57.739765 118.065338 121.136246 120.044991 100.938255 121.05146 269.598175 121.065773 232.745178 126.091766 197.249832 127.054153 130.094391 129.069092 167.651062 131.048416 142.411163 131.084625 116.674721 134.060562 653.491089 135.042709 497.15683 136.075607 3445.157227 138.091721 904.211548 143.049911 103.324707 145.064896 840.339294 146.059967 91.17292 147.043671 3221.046387 147.052216 82.039444 147.059311 46.325821 149.025024 44.56498 150.09137 8949.985352 150.102081 56.146046 151.192276 17.340275 157.068085 163.72374 159.079865 107.18187 161.06076 81.176086 162.090958 595.057922 173.060104 114.960228 174.088608 100.4375 175.075439 772.903687 180.065491 176.120026 187.068207 30.241856 187.076431 378.147583 189.100601 74.604904 192.065506 636.885925 199.075333 66.466942 204.065094 74.695045 204.100876 183.469604 206.124008 21.511848 216.101685 440.026703 217.132645 94.331291 218.118484 2812.212158 230.117523 61.215675 234.108063 72.195061 234.114853 109.788277 235.107788 2202.317871 235.122253 87.784134 242.118668 1305.116211 243.114517 36.128616 260.12561 279.924866 278.139923 97.299255 305.140442 34.823307 305.150146 254.195221 308.130157 56.216869 365.183899 210.850998 409.176422 452.088623 427.186951 999.187988 END IONS BEGIN IONS TITLE=CCMSLIB00016267470 PEPMASS=417.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halopemide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29) INCHIAUX=NBHPRWLFLUBAIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267470 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267470 SCANS=3556 55.05463 357.856812 56.049519 695.993958 65.037796 85.383804 67.053772 179.30191 69.056816 55.879513 75.022354 206.923447 81.069595 152.330338 82.064613 168.844788 84.080528 3137.215332 84.098579 18.938505 95.028938 2324.104736 110.096237 380.863708 113.039673 435.289093 119.596588 44.389072 122.999794 25.408031 123.024117 51892.417969 123.036491 1058.633057 123.089249 15.712023 123.345535 33.223682 123.352783 26.68578 123.585754 15.168694 123.698303 40.147835 123.725922 20.969913 123.827271 19.920053 123.847725 44.306103 124.849586 44.075924 124.870148 20.176748 125.104256 59.084553 165.021057 73.262405 166.025238 37.775429 166.040909 40.301041 166.054047 111.677429 166.066071 56880.71875 166.076569 65.84655 166.082932 336.249176 166.226608 18.880835 166.350235 17.985809 166.439362 50.426395 166.638504 13.942323 166.792053 20.696585 166.886505 27.831093 166.924896 23.865398 166.955902 24.82383 167.097015 15.610402 167.123718 15.347233 167.229492 31.788591 168.377045 32.621696 169.014389 86.327896 172.061707 111.613785 207.031418 323.360077 221.050201 146.812256 235.062073 810.773621 237.05777 53.367355 252.08989 7793.088379 252.10437 80.992783 278.097473 134.188629 278.104858 1255.029785 279.101562 146.37677 400.121765 50.607506 417.149658 2301.514893 END IONS BEGIN IONS TITLE=CCMSLIB00016267471 PEPMASS=388.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trimebutine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267471 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267471 SCANS=3557 46.065304 2734.597168 77.039131 787.329407 91.054352 5704.244629 115.053581 193.214752 122.036758 307.756073 131.085632 4415.95459 138.067932 441.756073 152.047348 1299.981689 154.062439 1677.921753 195.065369 8568.599609 198.053589 625.568054 213.076385 873.875183 1079.815918 87.181923 END IONS BEGIN IONS TITLE=CCMSLIB00016267472 PEPMASS=478.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162854 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1 INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29) INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267472 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267472 SCANS=3558 435.184784 46.658051 478.173157 132.010849 478.179657 357.328949 END IONS BEGIN IONS TITLE=CCMSLIB00016267473 PEPMASS=456.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162854 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1 INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29) INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267473 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267473 SCANS=3559 45.033691 111.883003 56.048042 68.747002 57.056789 32.6115 77.038246 196.188568 79.053474 281.211395 89.039085 28.765284 90.045784 208.860855 103.054199 615.738037 104.048134 48.606438 105.070091 516.323975 115.051117 65.181129 116.048233 31.390223 118.0411 447.870148 118.064743 70.724411 121.064064 156.853577 123.048126 135.43483 124.055489 138.891724 126.060455 22.5609 131.060837 79.924332 133.064438 9222.092773 133.077637 71.69487 133.084717 36.299793 135.047607 326.643768 135.080734 166.415024 137.064301 155.141769 137.095718 55.682919 143.065689 62.934803 144.078217 68.225967 145.052078 18.253689 145.064316 171.267166 146.038971 108.212578 148.055878 1196.952393 149.063629 287.515442 150.0728 185.22139 150.093033 35.523552 151.065445 451.002625 153.084778 82.613922 157.076859 72.866257 157.085281 49.458363 160.075592 56.70665 161.018448 63.982193 161.050339 32.123844 161.059753 31210.777344 161.069412 48.800747 161.074936 184.309052 161.437668 20.944609 161.601349 14.783993 161.712738 12.265729 161.841125 31.304607 162.071609 450.962463 162.154892 17.650406 163.078964 36.208397 164.474655 12.014823 165.081253 79.07589 169.076523 84.126175 170.078491 50.459919 171.089645 141.403015 174.058212 188.364639 174.07637 36.073586 174.090347 135.676193 176.072754 148.882706 177.083405 146.585526 178.086761 322.321869 181.077164 55.298405 181.082001 57.371231 181.09111 184.46048 182.083145 46.837269 185.104218 53.057835 187.067383 27.706121 188.076859 36.74353 189.081924 325.31134 190.087494 28.120977 191.098709 186.61261 193.111969 51.117176 195.093018 1110.524048 197.109756 75.597122 202.085144 122.985435 203.086975 54.384689 203.096039 25.131449 205.11087 58.557571 209.109009 521.8078 215.119171 194.052185 217.116623 134.673035 218.116226 51.015137 221.108124 50.86092 222.115662 57.667454 234.110748 54.347481 234.11908 12.4414 235.124664 1646.659302 253.134415 90.266777 278.128082 40.738495 297.124908 176.294617 322.11853 220.5336 339.148804 136.162979 340.141266 35.113724 340.147736 103.825676 341.149994 96.502922 366.165497 44.929085 412.203522 441.605042 456.193604 447.757141 END IONS BEGIN IONS TITLE=CCMSLIB00016267474 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epsiprantel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1 INCHI=InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2 INCHIAUX=LGUDKOQUWIHXOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267474 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267474 SCANS=3560 44.049515 95.967789 55.05431 3410.086182 72.043777 64.465759 83.085587 3624.645752 91.05397 151.628113 131.08577 206.990067 141.068405 48.170181 144.079697 35.412819 146.097061 1062.427856 160.106979 44.84409 160.111664 539.368164 172.108673 47.688915 188.106949 488.281799 188.114639 25.184639 189.137451 190.013336 199.122498 44.831886 217.133652 2512.113037 217.147034 30.336014 270.184052 250.198486 327.208923 112.48156 END IONS BEGIN IONS TITLE=CCMSLIB00016267475 PEPMASS=494.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=aspoxicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33) INCHIAUX=BHELIUBJHYAEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267475 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267475 SCANS=3561 44.049507 803.129822 98.02356 753.956787 101.070557 1613.394653 114.001213 968.326965 114.03791 245.122025 122.059975 1075.428589 148.075317 322.241943 165.065582 106.50322 205.097473 483.52298 208.044067 233.021851 250.118286 696.555298 END IONS BEGIN IONS TITLE=CCMSLIB00016267476 PEPMASS=389.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eszopiclone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ncc(Cl)cc2)CC1 INCHI=InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 INCHIAUX=GBBSUAFBMRNDJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267476 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267476 SCANS=3562 51.022614 99.915886 52.017822 322.712952 58.065063 183.010605 61.978718 152.401794 68.048363 69.722343 70.029297 99.020004 70.065536 439.514221 76.01844 1239.245361 76.024643 49.652924 79.029213 230.232346 84.067596 259.072296 85.072823 63.652924 94.028587 228.040009 95.81073 88.663536 97.075371 784.435547 98.083786 825.186829 103.029434 184.857071 107.229256 55.87178 111.94973 63.628826 111.994545 41497.773438 112.00811 345.128235 112.301773 41.72234 113.992027 4762.263184 114.002716 90.420586 127.083611 149.739578 130.005402 8720.722656 130.018433 124.138832 132.002441 1158.319946 139.005493 34259.949219 139.020905 297.233154 141.002411 3620.297607 143.082642 963.469482 154.039642 695.159302 156.053925 315.765686 157.01651 526.804993 163.006607 367.339355 181.049942 1051.178101 190.016357 1642.424683 217.027588 32620.861328 217.042114 205.344101 218.100571 76.648834 218.113983 84.282967 244.914871 20.287056 245.022949 72821.3125 245.042374 1087.886108 245.478088 101.416489 245.487366 57.990604 246.128876 44.564716 246.449936 22.237648 246.554596 19.272356 247.019516 9236.949219 247.038162 267.814972 263.033386 351.711945 END IONS BEGIN IONS TITLE=CCMSLIB00016267477 PEPMASS=366.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLINAFLOXACIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25) INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267477 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267477 SCANS=3563 41.038567 88.119957 43.054996 70.70285 56.05051 61.091312 67.054985 74.10881 70.0653 178.06282 121.064774 97.997734 147.050812 99.94178 154.065323 101.125008 168.001251 124.736923 172.05455 249.764679 173.049988 233.689621 179.059677 77.874084 184.052979 64.700668 192.996292 36.024517 194.005829 338.881897 196.019592 141.964752 200.0495 555.313477 200.073029 131.850479 201.06044 173.815765 209.111893 15.073776 222.072403 89.976273 224.01413 60.819725 227.061172 162.341461 230.083221 98.87764 236.025864 258.129944 236.050156 884.978943 249.059326 154.515656 249.094589 61.626534 250.032227 65.370399 263.040039 484.838379 263.97464 13.821871 264.04541 3866.963623 265.037537 34.609493 269.108368 938.201782 277.019592 52.607254 287.144836 251.116623 291.035278 121.81279 303.070343 65.085762 305.084564 10477.946289 306.081268 11.351184 306.107025 42.881977 307.093323 118.988594 309.043243 237.039215 320.055664 161.55867 338.071106 119.471283 348.088806 653.203125 349.076324 563.710632 366.101776 261.014313 END IONS BEGIN IONS TITLE=CCMSLIB00016267478 PEPMASS=394.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=179420-17-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1 INCHI=InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26) INCHIAUX=VPTONMHDLLMOOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267478 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267478 SCANS=3564 98.059563 85.782661 104.049477 190.137985 115.053574 102.917999 116.047424 86.46286 116.060959 91.692429 117.057343 2547.355225 121.011047 101.781784 128.062225 937.979919 129.069061 1445.894043 130.063965 274.215027 130.089661 35.479084 135.026672 392.397125 142.077942 191.381729 145.066177 84.567848 148.021683 2133.572754 149.043533 46.602371 150.046738 67.164543 156.068893 434.577942 158.083496 1953.20105 161.042801 342.474335 162.037033 2095.303467 162.054474 62.56879 174.047516 124.91349 189.047974 1690.922607 191.064453 96.67868 203.064102 42.792091 215.063126 139.287766 264.087494 62.90913 266.08255 77.446426 266.089752 135.35675 279.096039 262.61557 280.10788 128.38855 290.103821 62.035965 291.089722 45.17643 291.095642 568.273315 292.103149 803.476379 305.112793 475.26889 319.113464 81.994812 319.126282 11120.040039 319.151367 71.085762 320.439117 26.044899 321.104156 370.955688 321.12384 236.243729 322.114746 98.519531 322.129242 33.301392 323.103271 90.258148 331.125366 249.426056 348.115753 153.477875 349.096313 94.154037 349.138367 2354.518311 350.130524 248.320648 350.152588 114.885513 393.383453 53.427879 393.937439 25.362732 394.027496 40.705616 394.083679 84.92366 394.095978 30.002811 394.132294 143.670624 394.159119 83768.117188 394.181854 2017.963623 394.313324 23.24826 394.736755 73.765289 394.748993 126.03772 394.854126 18.657204 395.11319 25.723776 395.323212 34.407467 395.402435 55.286301 395.427521 26.286633 395.468842 47.084732 395.494995 23.819937 395.529358 44.377411 395.65564 17.897274 395.837708 30.987259 395.874084 26.075043 395.998505 42.653561 396.167664 206.964706 396.185089 43.396412 396.219147 26.528366 396.234772 72.889008 396.327148 18.715069 396.407776 11.759654 396.455353 20.325985 396.480804 41.884293 396.61731 12.999206 398.057434 30.13714 END IONS BEGIN IONS TITLE=CCMSLIB00016267479 PEPMASS=556.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OICR-9429 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1 INCHI=InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39) INCHIAUX=DJOVLOYCGXNVPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267479 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267479 SCANS=3565 43.041504 81.0 58.065361 258.0 61.598728 140.0 70.064789 208.0 98.084442 83.0 100.395332 53.0 105.362061 20.0 124.90683 11.0 125.870598 11.0 137.813187 11.0 156.647385 11.0 190.007523 116.0 190.012543 214.0 197.024292 11.0 207.094574 98.0 208.101593 103.0 209.099686 59.0 210.117523 470.207123 220.108185 70.0 222.114807 280.0 224.141312 93.0 236.127213 81.0 243.964874 11.0 265.153015 92.0 265.15918 164.0 279.168732 59.0 280.181213 413.0 306.167511 74.0 342.066711 73.0 352.241333 86.0 363.214264 73.0 367.249695 897.622375 368.243408 61.0 368.248993 46.0 380.10257 96.0 380.4552 24.388889 381.119843 96.0 392.116638 53.0 393.458221 11.0 399.119263 435.247711 411.116058 321.730774 412.12558 410.050629 421.177155 54.0 424.118652 67.0 425.141388 61.0 426.152771 272.924988 426.181549 48.0 427.135315 82.0 427.495697 52.0 438.140839 94.0 443.942902 11.0 451.172974 48.0 454.143616 33.0 454.161713 172.0 454.220581 83.0 454.247375 11.0 456.16748 104.0 468.184174 53.0 469.18689 652.875 471.193726 156.889908 480.18158 56.0 482.186707 79.0 539.249268 57.0 542.862427 11.0 555.246033 53.0 556.230957 65.0 556.253296 434.49649 604.1875 11.0 615.512878 11.0 781.927612 11.0 828.649536 11.0 871.155457 11.0 879.687317 11.0 889.927979 11.0 1045.097168 11.0 1173.582764 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267480 PEPMASS=280.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-10-Hydroxynortriptyline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC=C1c2ccccc2CC(O)c2ccccc12 INCHI=InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3 INCHIAUX=VAGXZGJKNUNLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267480 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267480 SCANS=3566 42.034344 109.16864 44.049881 1522.704224 70.065155 3075.592529 70.070374 88.009338 77.038162 237.647293 91.054619 746.518677 103.054245 695.427124 105.070549 149.599548 115.054008 2679.863525 116.06414 93.513863 117.069168 291.421844 127.052536 101.709335 128.061646 148.680023 141.068176 139.007675 145.066559 63.239994 152.061737 284.767731 153.069916 1292.607178 165.069763 260.581909 167.0522 47.769104 178.077209 489.360016 189.070526 284.980469 190.412781 13.081308 191.086105 2256.512939 202.071274 66.052292 202.077652 681.900879 203.086075 1451.109497 204.095917 45.317764 205.1017 1819.295288 205.115372 65.367882 207.080246 84.031563 215.085205 5655.03418 216.093338 8431.974609 216.102921 80.964851 219.117172 60.534657 228.093597 124.037697 229.093399 59.325352 229.102234 976.872559 230.103043 137.228546 231.116699 3595.953125 231.134521 57.372536 232.130615 90.726669 262.15921 366.302795 END IONS BEGIN IONS TITLE=CCMSLIB00016267481 PEPMASS=355.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHENOL RED [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 INCHI=InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H INCHIAUX=BELBBZDIHDAJOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267481 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267481 SCANS=3567 109.028305 388.944183 115.053078 297.018646 141.06987 873.338989 153.000351 507.864136 169.066071 271.329285 181.064011 297.842926 197.059555 761.048157 232.087662 103.956947 245.097244 202.26503 247.057144 94.75985 255.079712 149.446335 261.021698 2276.729248 273.089783 573.046082 355.059418 364.855865 355.070343 179.710541 END IONS BEGIN IONS TITLE=CCMSLIB00016267482 PEPMASS=513.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=101619-11-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)ccc(C=CC=CC(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1 INCHI=InChI=1S/C32H36N2O4/c1-37-30-24-25(16-17-29(30)35)10-8-9-15-31(36)33-20-23-34-21-18-28(19-22-34)38-32(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,24,28,32,35H,18-23H2,1H3,(H,33,36) INCHIAUX=JQBGXQUXDFQQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267482 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267482 SCANS=3568 72.04435 85.137825 86.059433 34.877396 91.054619 66.700981 110.059044 92.248138 115.054672 393.376221 117.069893 33.104355 122.059799 303.892639 129.072067 21.845148 133.064743 61.167755 137.059433 117.037567 143.048416 179.543839 147.079559 32.568649 151.054092 95.584045 152.061707 746.765686 152.070541 19.867319 160.051498 109.126305 165.069031 1000.536621 166.070221 88.795151 166.082535 38.096653 167.085434 13913.107422 167.10054 80.056877 167.10701 16.319405 171.043091 161.335968 175.077469 89.766159 188.044617 99.138779 203.070435 535.122131 246.112244 1096.629395 327.169739 42.554646 513.275696 17.46241 END IONS BEGIN IONS TITLE=CCMSLIB00016267483 PEPMASS=462.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2981278 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267483 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267483 SCANS=3569 105.069283 91.264511 106.065544 499.468933 119.072952 340.339935 120.080582 165.698242 134.078873 101.459427 134.096832 132840.609375 134.110657 2828.016357 134.938614 37.127632 134.959198 19.064972 135.036697 80.385208 135.045944 18.737801 135.122971 109.728554 135.247147 11.0 147.105209 105.197227 162.12738 701.415527 176.142899 922.359619 177.151184 20156.744141 END IONS BEGIN IONS TITLE=CCMSLIB00016267484 PEPMASS=484.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2981278 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccc(N(CC(C)C)S(=O)(=O)c2cc(CO)c(OCC3CCOCC3)cc2)cc1 INCHI=InChI=1S/C25H35NO5S/c1-4-20-5-7-23(8-6-20)26(16-19(2)3)32(28,29)24-9-10-25(22(15-24)17-27)31-18-21-11-13-30-14-12-21/h5-10,15,19,21,27H,4,11-14,16-18H2,1-3H3 INCHIAUX=LZLBRISQTJVZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267484 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267484 SCANS=3570 28.433672 11.0 30.54163 11.0 63.776047 20.0 68.860519 11.0 83.891335 11.0 87.367599 11.0 96.558289 11.0 114.845901 11.0 129.056961 115.0 135.36821 11.0 150.312347 11.0 175.58696 11.0 200.505112 20.0 244.114532 60.0 279.171356 11.0 290.815826 11.0 368.085571 11.0 373.432312 11.0 410.13028 11.0 483.360016 98.0 484.213837 105.60656 591.560669 11.0 633.757385 11.0 658.250671 11.0 756.437744 11.0 763.295593 11.0 770.812134 11.0 774.496826 11.0 943.737 11.0 984.425415 11.0 987.127686 11.0 990.664001 11.0 995.49469 20.0 1015.094849 11.0 1079.186279 11.0 1087.187988 11.0 1095.052979 11.0 1204.495483 11.0 1260.0 11.0 1262.766724 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267485 PEPMASS=278.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zenidolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1 INCHI=InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3 INCHIAUX=VFIDUCMKNJIJTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267485 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267485 SCANS=3571 38.011681 148.489182 39.019081 428.703003 41.034855 669.530701 42.030403 288.158569 43.014469 516.78595 43.050838 1140.294067 44.046265 4583.932129 45.030113 250.635193 51.020153 87.855186 53.035843 400.074432 55.014488 29.835869 55.051765 289.745728 58.062649 1890.267334 60.078438 410.184662 65.036217 175.615097 70.063133 4056.438721 70.072983 50.263363 71.047913 569.979309 72.079155 2939.523682 77.036865 661.01355 78.046661 112.492393 79.053314 1070.181763 84.079483 143.518402 86.095253 3915.839844 88.074646 395.239838 91.053009 11961.87207 91.061913 83.595543 91.692329 20.945044 91.71389 71.924416 93.068649 783.279358 95.04847 170.038971 98.096115 496.371704 103.05378 1399.293213 103.063988 102.413612 105.049583 108.651901 105.069084 9776.869141 105.078468 191.826447 105.913918 13.270487 107.048134 411.071808 107.054047 35.80867 112.111481 2063.892334 114.126976 477.878357 115.05368 1846.226562 116.061424 3170.344238 117.077011 113.572456 119.084869 3133.599854 120.057648 114.686867 121.064323 3915.98584 121.071793 133.473557 121.078934 122.33226 127.052925 379.87323 128.06163 1682.209351 129.06958 3007.692383 129.081161 30.582975 130.039459 41.465656 130.122147 2732.37207 130.137985 19.50102 131.048691 1988.146851 131.055252 113.242615 131.062531 109.607239 131.084763 6248.432617 131.099869 125.378548 132.529648 18.365713 133.064301 1699.895386 133.101242 1036.462524 141.069931 441.331085 143.084305 765.222473 145.063995 915.854553 145.100815 5128.833496 146.072174 4761.005371 147.094635 25.529182 148.089127 619.082947 149.096375 2623.395508 153.069214 46.120937 155.085373 348.59726 157.063095 194.441315 157.077179 33.155819 157.101151 434.6091 159.079956 472.055634 159.090317 89.176704 159.117477 166.164673 161.095825 12645.447266 161.102921 249.694672 161.10817 119.298004 162.809479 26.25288 162.898071 26.661976 168.093994 70.845634 171.082047 173.381332 173.096558 1105.609253 173.13208 2631.123047 175.11026 755.00647 183.116592 922.970459 185.092819 173.126999 186.103241 638.971436 200.116974 58.340015 201.127243 7988.60498 201.143234 10.626446 236.168106 33.910702 237.168411 42.007767 278.210907 3071.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016267486 PEPMASS=510.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ahr-5333 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc(C(C)=O)c1 INCHI=InChI=1S/C30H33F2NO4/c1-21(34)22-4-13-28(29(20-22)36-2)37-19-3-16-33-17-14-25(15-18-33)30(35,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25,35H,3,14-19H2,1-2H3 INCHIAUX=QFUKWQQHSSRPQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267486 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267486 SCANS=3572 32.986313 25.11927 41.022392 59.592632 41.035023 94.997009 42.030567 1025.617676 43.014561 309.020569 43.051029 29.554302 44.046162 1177.45752 55.051208 220.78743 56.04697 542.178772 58.062874 1910.116089 65.035309 26.829517 68.047722 213.428558 70.063286 5391.882324 70.718437 24.367464 72.079132 2718.861328 72.08387 93.520065 79.052353 81.212967 80.049149 222.41655 82.064171 1585.333984 84.079536 1142.091064 86.094582 145.316345 91.053757 130.853745 94.063736 480.126862 94.070312 32.292076 96.079697 3709.059326 96.089355 163.298569 98.095589 1509.441528 103.053505 221.656693 105.067711 52.061909 107.047981 29.996851 108.079338 95.203712 109.044235 5990.021484 109.054565 140.204849 109.064522 193.616928 110.094818 163.441986 110.330734 16.423693 111.099892 39.567513 112.107445 86.643204 115.05307 203.075302 119.049019 49.876503 121.045227 324.436462 122.095917 849.177856 123.055397 69.3311 123.06012 760.303528 123.079124 53.853531 124.112114 1591.632446 126.128136 130.97728 127.053963 99.440735 133.04509 231.646744 135.059937 1688.045044 135.066711 69.792259 137.059967 1110.737427 146.051025 142.854218 147.043732 148.997498 147.058182 512.728638 149.022217 63.54863 149.056198 71.098564 149.075668 171.576172 150.070206 72.126526 151.075165 294.363617 159.061752 135.955338 161.074722 197.110123 161.079407 30.899622 165.089264 174.957703 173.073792 77.151428 176.086685 269.668427 176.093414 32.534458 179.069733 171.500916 184.062164 78.121628 188.087646 157.020706 189.093887 298.755127 201.050842 76.203766 202.105331 176.172806 203.064911 333.140411 204.116623 76.889854 217.082153 100.748283 222.109497 63.519573 230.134415 37.61113 236.128799 123.183266 242.087692 169.257919 246.146561 64.352554 254.091293 54.176327 255.096802 144.905472 256.100586 15.732045 262.142395 125.33078 269.113953 47.845058 271.118683 45.877583 284.124084 242.562103 286.135773 84.95652 288.161377 73.637253 291.178314 71.98011 298.140198 6045.044922 299.162567 47.507294 300.115265 16.005442 300.145691 22.301247 300.155853 6410.25 300.178406 108.971832 300.200256 32.120289 316.15033 269.418671 326.171417 5399.558105 326.188171 131.513672 326.201416 23.496607 327.192169 23.736444 344.179443 504.307831 448.205597 21.357265 450.210083 13.912342 450.221588 80.085327 491.67334 32.831738 492.161041 63.504154 492.234589 33842.046875 492.261108 324.903839 492.428101 14.460322 492.595398 20.598042 493.32074 32.105946 493.529358 20.676657 493.642792 18.032293 493.819702 29.977301 494.168213 48.613358 494.426239 25.825377 495.252136 14.528347 495.416016 26.819185 496.687561 18.669195 510.244171 4051.344727 510.269836 58.269585 512.262878 40.218132 END IONS BEGIN IONS TITLE=CCMSLIB00016267488 PEPMASS=356.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WP1066 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(C#N)=Cc1nc(Br)ccc1)c1ccccc1 INCHI=InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22) INCHIAUX=VFUAJMPDXIRPKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267488 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267488 SCANS=3574 77.037186 1104.108276 79.053055 2247.515625 103.05278 829.834045 105.069412 17737.542969 105.080734 173.934616 151.112808 88.338783 234.950485 546.535889 262.404938 10.220407 END IONS BEGIN IONS TITLE=CCMSLIB00016267489 PEPMASS=452.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KRP-101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O INCHI=InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=VRHOBXXCNBZJRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267489 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267489 SCANS=3575 55.014839 189.201431 73.006996 153.039612 75.021378 155.129028 90.045479 245.585052 91.052811 1099.838623 92.061348 400.45932 95.028656 2734.881836 105.032616 425.46167 106.04084 283.391693 107.048149 4084.692383 109.044624 70.003395 113.040291 540.019592 119.049271 1163.497559 123.034401 797.757141 129.070419 27.449207 131.08786 74.130241 133.027771 348.320679 133.04422 574.132263 133.051727 19.172445 133.064194 85.210106 145.027542 32.848427 146.050903 263.080963 147.044678 84.594658 147.060135 735.969666 148.0504 320.011566 149.059143 762.980347 151.056442 596.43988 152.061142 3117.349854 152.07431 17.716522 153.069336 9624.12207 154.081619 150.876831 159.060272 246.127167 171.060364 1018.720154 173.075882 8166.038086 181.063782 569.449646 183.059845 303.345825 184.063538 104.294113 186.048752 84.104576 187.08934 95.771347 189.055359 86.556274 189.0905 401.459351 200.066101 87.238693 200.95842 64.340569 201.014603 10.357707 201.049408 177.524933 201.071518 87340.710938 201.088013 1225.064819 201.233398 34.131908 201.49295 37.515457 201.654709 26.722134 202.190292 34.777855 203.428955 32.276993 215.086304 314.78183 217.087036 1711.288452 235.096069 13881.133789 235.115814 110.112015 236.456726 10.086094 332.108917 506.753754 364.133911 1842.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016267491 PEPMASS=350.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lotifazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl INCHI=InChI=1S/C12H9Cl3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18) INCHIAUX=SMQXDOVGKKMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267491 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267491 SCANS=3577 44.978737 105.0 48.983578 110.0 59.975502 109.0 68.978348 92.0 69.00705 246.0 75.380302 127.0 76.977776 204.0 88.283623 103.0 90.463257 38.0 91.054054 4237.0 91.061775 117.0 92.537987 23.0 93.566696 21.0 94.944946 2985.410889 95.569 38.0 96.941933 368.0 97.775673 40.0 99.98555 85.0 104.050873 165.0 106.065041 235.0 116.044571 54.0 117.05587 271.0 117.846619 34.0 119.094543 119.0 123.02578 384.0 123.032753 121.0 123.043205 77.0 123.1007 28.0 130.921768 1577.132935 130.932358 80.0 131.572922 11.0 132.068817 105.0 132.917999 494.0 132.96196 108.0 133.009933 189.0 133.023544 12.0 134.018265 749.683105 135.025894 3505.0 135.036377 154.0 135.231735 20.0 136.671112 24.0 137.020187 78.0 145.073639 107.0 148.021851 187.0 148.795517 30.0 149.132889 24.0 150.037613 539.0 159.011749 98.0 161.980316 108.0 175.032822 189.0 176.016159 193.0 176.039856 370.212372 177.046982 1273.0 202.015823 83.0 202.022507 46.0 203.027084 6172.518066 203.050705 12.0 204.036377 76.701721 204.088226 29.0 204.310425 21.0 204.860809 57.0 205.02269 83.0 221.038818 1606.28894 221.120682 16.0 222.742142 43.0 263.156372 101.0 350.951202 68.0 352.757141 11.0 352.945953 34.0 1088.914307 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267493 PEPMASS=358.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL105174 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CC(c2ccc(C3=CCN(C(=O)CO)CC3)cc2)=NO1 INCHI=InChI=1S/C19H23N3O4/c1-13(24)20-11-17-10-18(21-26-17)16-4-2-14(3-5-16)15-6-8-22(9-7-15)19(25)12-23/h2-6,17,23H,7-12H2,1H3,(H,20,24) INCHIAUX=UZDQAKCZSLBAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267493 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267493 SCANS=3579 43.018032 320.77063 56.049263 3813.727295 60.044128 826.692139 60.049122 61.918003 80.04982 179.272659 81.044708 309.671326 88.039307 375.108673 91.05426 131.492661 106.064224 118.956001 115.054176 581.836731 116.048813 108.205338 117.070763 289.915039 128.062225 211.770645 129.070267 353.93219 130.064331 361.980011 141.070145 140.773987 144.081406 524.032654 146.097092 431.929321 156.081284 479.370911 158.084274 81.102669 170.094406 293.546021 173.107483 1046.174805 182.096405 211.396011 185.107193 96.213997 194.096146 205.226013 211.123001 1383.368042 223.122177 446.521179 229.132263 166.313309 231.11319 200.035339 240.149048 441.925964 241.135681 301.913971 250.134064 76.932671 257.129883 694.305359 268.143341 535.907043 286.152435 220.531357 298.155945 2869.071045 299.141602 63.897331 316.162201 445.072479 316.168335 415.058258 END IONS BEGIN IONS TITLE=CCMSLIB00016267494 PEPMASS=342.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL686983 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)c1c(F)cc2nc(-c3c(C)[nH]nc3N)sc2c1 INCHI=InChI=1S/C12H12FN5O2S2/c1-5-10(11(14)18-17-5)12-16-7-3-6(13)9(4-8(7)21-12)22(19,20)15-2/h3-4,15H,1-2H3,(H3,14,17,18) INCHIAUX=SHKIYJISKVCPPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267494 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267494 SCANS=3580 42.03413 72.031166 44.049702 82.543526 44.97979 59.179703 57.044575 567.125977 68.049461 444.423981 93.996742 68.122047 96.055191 469.221313 97.035492 51.400242 112.98542 49.91782 121.029533 77.77018 121.048508 190.686081 124.987274 135.643082 139.001816 122.779037 151.996658 55.367733 153.004532 925.581116 161.049805 62.223938 162.9888 56.345116 163.995819 170.762924 166.012207 323.978851 167.006256 56.933788 174.046371 36.510189 177.005951 111.919853 178.010727 263.14801 178.020096 65.742836 179.019897 250.746994 180.00853 54.390568 180.015823 277.257812 180.029129 143.806381 185.017029 57.310753 189.00502 47.628342 189.996765 75.988556 191.017532 134.879837 202.012436 65.874153 203.019516 118.502541 205.020889 124.710854 206.006622 58.940762 207.004211 26.944075 207.02565 47.285778 207.035797 61.546585 208.046524 48.588005 216.076355 44.51038 217.023361 45.941757 218.030777 29.288046 219.041153 202.813599 220.037216 176.807144 231.027878 221.800873 247.000732 238.319916 247.045227 626.151062 248.029266 32.863087 248.052719 9783.59082 248.090179 11.592203 248.811325 20.486 248.96196 30.997364 248.99765 28.474636 249.053345 206.144669 249.070404 85.355003 265.056274 344.440552 270.998993 38.787556 273.014435 101.472618 274.012024 689.374084 274.018829 37.025513 275.029266 54.222645 278.080994 11.514233 283.000702 280.931976 287.031464 69.892944 297.016541 91.330101 298.011108 121.292084 301.033966 179.638657 313.02243 279.980865 314.044098 211.013031 325.023987 489.28949 342.032806 126.81234 342.049072 15896.995117 342.061646 47.090569 342.07193 53.25787 342.090363 10.485012 342.25354 26.923672 343.212067 21.398537 343.876953 32.757973 343.980652 13.140649 344.036072 54.953899 344.045654 696.998596 344.280731 13.750046 END IONS BEGIN IONS TITLE=CCMSLIB00016267495 PEPMASS=309.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ROQUINIMEX [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1 INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3 INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267495 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267495 SCANS=3581 58.960648 525.252441 65.039284 84.904716 74.930824 838.781433 76.927773 59.123119 77.038223 1350.894775 79.054749 251.411957 91.053398 253.036011 93.032661 247.518005 93.057022 5937.311523 93.066635 100.97332 93.857384 14.69436 95.049438 102.414055 104.048927 65.276108 106.065002 4978.318848 106.072418 217.02301 108.073708 56.665596 108.080933 5566.815918 108.09362 81.089798 109.08712 58.749592 116.049927 221.306854 119.034576 52.401386 128.049591 55.787132 130.063339 134.485748 134.060089 4282.860352 136.975006 395.168488 146.059006 142.743378 152.944687 679.009644 154.941483 40.318691 170.955917 114.981049 202.049698 5847.42334 202.059326 47.72699 203.049057 29.381981 220.058884 55.434883 251.124741 21.219234 END IONS BEGIN IONS TITLE=CCMSLIB00016267496 PEPMASS=294.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NONIVAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1 INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) INCHIAUX=RGOVYLWUIBMPGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267496 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267496 SCANS=3582 39.024048 150.012573 43.054268 240.968719 51.022415 235.731293 53.038464 226.836441 55.016922 227.876587 55.053905 53.558975 57.033314 74.093964 57.069633 417.631897 65.038246 571.977234 66.046112 2244.960693 67.053719 87.89032 69.032661 63.716393 71.08564 580.234497 77.038666 1827.410889 79.016357 56.24049 79.053978 1046.024292 81.033775 50.035057 81.069878 634.643494 88.076714 142.997269 91.054077 996.086365 93.03344 176.029602 94.041283 17377.226562 94.05349 130.675644 105.034927 196.8535 107.048828 678.005981 109.06385 223.34877 122.036049 21718.648438 122.048195 153.297562 122.623009 11.377134 122.847458 34.294483 123.048431 127.382141 135.043839 310.035187 137.048996 23.703867 137.05957 48718.425781 137.074158 254.035675 137.181473 11.100037 137.39917 28.540339 137.649673 12.552917 137.714233 20.12463 137.749802 31.174709 137.761627 22.412514 137.861099 12.294932 138.088028 88.633736 138.101486 26.84934 138.160767 23.605528 141.126999 81.627335 158.15419 646.661255 END IONS BEGIN IONS TITLE=CCMSLIB00016267498 PEPMASS=363.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162796 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-16(18)17(14-15)20-3/h10-11,14H,4-9,12-13H2,1-3H3 INCHIAUX=KGPNWWKMCVMHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267498 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267498 SCANS=3584 38.015625 52.774151 39.022781 197.650681 41.038784 388.175385 43.053741 109.433815 53.039406 104.463127 55.03746 31.878904 55.054214 16470.810547 55.061752 52.491402 64.9795 61.44809 67.053909 57.881516 69.068382 86.505333 79.054192 98.345886 80.973923 85.222496 81.068924 478.583069 82.989349 196.915146 83.02951 119.716591 83.085411 11786.834961 83.093338 75.294678 95.049561 72.824577 97.004662 102.90007 101.015274 51.905205 105.009789 900.329041 109.006042 223.407959 111.023689 492.460083 111.036774 248.186874 123.02063 6053.525391 123.043724 152.30188 124.016945 29.633762 125.037727 61.414959 129.047241 451.663849 137.035507 116.768623 137.059509 59.383911 139.055511 71.819656 143.049606 357.830963 147.057129 1336.88623 155.05069 55.941441 163.049438 107.237801 165.067673 13134.630859 165.082062 60.641861 166.289505 19.081842 179.082855 240.052567 193.098907 1957.595093 221.129868 388.134888 END IONS BEGIN IONS TITLE=CCMSLIB00016267499 PEPMASS=375.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glasdegib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1 INCHI=InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28) INCHIAUX=SFNSLLSYNZWZQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267499 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267499 SCANS=3585 42.034298 286.255554 67.05497 496.00354 68.049469 1871.945923 70.065285 349.261719 77.038879 253.890411 79.053993 1820.576172 80.04982 344.469971 81.057655 2225.624023 94.06498 3104.875244 94.072853 169.87471 95.072517 64.877266 96.034615 99.200638 96.070747 112.26725 96.08091 115175.28125 96.092728 2325.333984 96.365456 212.437454 96.524109 19.981585 96.540894 39.086288 96.560318 31.962524 96.747696 87.329315 96.770424 77.023529 96.911835 19.911217 96.919006 22.874512 96.929924 20.963436 96.957756 10.115763 97.076424 111.678825 97.604881 27.142084 113.108276 167.674545 119.060394 11799.491211 119.070404 197.568527 119.081169 58.570107 139.086182 971.97583 257.135162 161.269913 257.14151 326.334473 END IONS BEGIN IONS TITLE=CCMSLIB00016267500 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=etodolac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1 INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20) INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267500 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267500 SCANS=3586 115.056015 325.509338 117.057693 127.959778 117.069878 771.76947 130.064926 229.258179 142.064102 96.188965 143.073013 6460.230957 155.069565 140.516373 156.082153 379.615051 157.08873 887.185974 168.079498 146.410675 171.102722 81.087463 172.112 9337.455078 172.760345 20.385408 173.198227 36.469128 180.080948 273.777832 195.105865 102.694572 209.123337 147.392883 210.127701 800.840759 224.142975 448.938171 228.136444 182.712814 237.115433 81.290924 252.140884 195.829605 END IONS BEGIN IONS TITLE=CCMSLIB00016267501 PEPMASS=287.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avadomide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20) INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267501 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267501 SCANS=3587 36.000149 100.271324 39.023281 132.129181 41.039032 184.523041 42.033852 618.327454 56.050152 229.215439 62.016972 82.82206 65.038025 752.402771 67.041618 91.152031 69.033951 202.110809 75.022667 86.971649 77.038185 130.773026 79.040947 48.129105 80.049652 3638.923096 80.062798 60.825493 82.065872 36.433273 84.044373 1048.866943 90.033783 636.461304 91.889816 75.278076 92.049171 6927.276367 92.055969 235.288193 95.012299 164.917374 104.049217 378.644318 106.05275 112.295494 106.064583 84.155167 107.036674 1146.459717 107.060165 3723.800293 110.060814 247.159805 112.039078 285.590637 117.044937 280.812317 131.059769 2148.412598 132.042496 78.271698 133.060516 53.16547 133.075882 4547.92334 134.047668 3329.234863 134.058838 76.964012 134.071838 207.658859 135.054993 4753.971191 145.075592 82.219528 147.053772 54.070274 153.064697 51.950985 154.066483 82.626625 158.071823 571.025208 159.056213 645.333984 161.071564 259.405273 173.071091 203.954102 175.074615 1714.372314 176.081985 30272.126953 176.096527 210.854126 176.814438 11.065211 178.069168 53.879189 200.081772 231.42543 214.061752 63.521797 214.086533 142.375595 214.097672 1356.353271 214.110916 69.965248 216.075058 259.830963 224.083725 92.681114 228.076721 239.624161 242.091034 1679.493042 259.120422 62.887379 269.102295 431.221771 270.088135 597.572632 287.113617 7484.519531 288.048828 13.770948 288.107117 144.037567 288.506348 39.944973 END IONS BEGIN IONS TITLE=CCMSLIB00016267502 PEPMASS=398.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SD-06 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1 INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25) INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267502 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267502 SCANS=3588 42.033409 80.726982 44.049023 30.901735 56.049652 264.409973 67.054848 137.180908 70.065437 247.503357 79.030075 117.088097 80.050354 167.894196 81.043907 70.739212 84.080833 126.73967 88.040276 89.995628 93.044365 119.232277 93.056488 91.355682 105.068924 89.028831 115.054207 39.896816 117.057037 90.423843 120.055801 75.691025 130.063416 47.323792 131.061676 76.346718 132.082657 26.767908 138.011017 141.507156 142.064804 56.314941 144.071503 50.485954 151.018021 79.485359 157.0625 66.149979 159.09166 69.279091 166.080093 82.236633 169.078201 25.182322 170.071609 35.68552 171.078949 117.208313 186.103043 272.078217 255.068863 32.406021 257.059235 72.34037 267.068359 201.881454 269.059509 152.137466 271.054993 32.511868 279.070068 85.370903 281.066345 39.773209 283.074524 255.378845 285.074219 58.134342 294.06842 41.212971 295.074615 159.08371 295.08197 35.998901 296.095428 1326.238647 296.107025 41.071693 297.092865 22.460304 299.083832 26.889435 306.074921 29.491131 307.072357 99.369514 308.088165 31.506884 309.090271 411.736298 311.086029 76.80513 311.106171 1803.014282 321.08551 30.092524 321.090942 27.540373 323.106689 4035.216553 323.12262 56.241123 323.137421 25.25738 338.11557 151.444016 340.115997 18.85298 340.13327 1432.670898 340.14035 18.394716 340.152283 28.819733 341.155121 44.038532 342.11908 15.596367 350.115204 85.889938 352.13266 322.362152 354.091827 97.172905 354.102325 486.914978 354.125702 35.210304 356.096832 50.721329 380.127777 575.109863 381.126648 17.598272 398.138885 3834.02832 398.168732 16.026581 398.19693 11.194313 400.130859 30.091513 END IONS BEGIN IONS TITLE=CCMSLIB00016267503 PEPMASS=484.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL199328 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cccc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C23H18ClN3O5S/c1-14-9-18(33(26,30)31)6-7-20(14)27-22(28)13-32-21-8-5-17(24)11-19(21)23(29)16-4-2-3-15(10-16)12-25/h2-11H,13H2,1H3,(H,27,28)(H2,26,30,31) INCHIAUX=IJTWXTIWZPKVDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267503 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267503 SCANS=3589 43.018288 71.270081 77.038879 17.802443 89.03949 99.996384 91.053757 441.701965 94.066597 63.879627 102.033958 34.981377 104.048737 184.475235 107.073059 45.863163 115.931816 15.319147 116.04953 7449.023438 116.058891 48.572563 117.047501 38.069057 118.06456 844.304688 119.049522 33.322941 122.06086 114.049797 126.993332 46.408726 130.027878 136.006317 130.040237 35.518158 141.009613 142.614258 146.060242 502.746796 147.067596 618.544434 152.058792 20.291485 154.988647 704.093506 155.061234 33.922478 157.00676 47.014519 162.054474 101.873619 180.081421 59.917919 192.083252 37.137848 193.089233 59.065567 195.089142 27.073656 199.053131 47.730881 204.080765 158.737396 206.08725 26.696835 214.043381 45.042591 219.092773 166.255066 221.107651 1750.390747 223.086761 202.859238 235.088699 77.147957 242.035339 253.738647 243.042969 64.489807 247.087692 333.352875 249.10495 40.220562 254.030991 31.942358 266.036285 402.168884 268.035828 76.298805 270.030426 935.79541 275.082458 143.395798 295.094421 41.976059 312.125488 77.270729 331.074982 42.704414 340.125671 14.670555 346.081329 36.142082 359.051697 70.385246 359.063324 85.879898 359.075439 68.800476 361.071747 68.750313 373.07251 40.551689 375.086487 108.031639 385.079407 36.244263 387.053497 17.5898 403.070557 36.788689 403.08371 904.647156 403.10257 12.877382 404.095428 47.636436 END IONS BEGIN IONS TITLE=CCMSLIB00016267504 PEPMASS=379.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E3330 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25) INCHIAUX=AALSSIXXBDPENJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267504 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267504 SCANS=3590 139.037949 23.262711 153.053986 29.186197 181.085022 52.497185 209.078629 61.91539 223.094452 53.388489 263.163879 18.768881 277.143219 30.098925 319.151672 37.873039 379.213013 42.988941 379.247833 24.74568 381.192413 27.874025 END IONS BEGIN IONS TITLE=CCMSLIB00016267505 PEPMASS=333.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=100557-04-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCO)c1cc(N2CCCCC2)nc2ncnn12 INCHI=InChI=1S/C17H28N6O/c1-2-3-5-10-22(11-12-24)16-13-15(21-8-6-4-7-9-21)20-17-18-14-19-23(16)17/h13-14,24H,2-12H2,1H3 INCHIAUX=JANOITYENFDMAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267505 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267505 SCANS=3591 96.041977 71.770294 107.034615 132.590973 111.090736 68.054115 231.137466 1534.229614 264.164764 163.334213 333.239014 24871.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016267506 PEPMASS=278.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=76081-98-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC#N)n2cccc(OCc3ccccc3)c2n1 INCHI=InChI=1S/C17H15N3O/c1-13-15(9-10-18)20-11-5-8-16(17(20)19-13)21-12-14-6-3-2-4-7-14/h2-8,11H,9,12H2,1H3 INCHIAUX=PYKJFEPAUKAXNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267506 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267506 SCANS=3592 37.000282 96.105659 39.017063 195.312698 41.032909 98.527695 63.019505 125.423874 65.035049 6147.341309 65.043915 43.027729 78.031303 225.160538 81.042763 109.27858 89.035759 120.638664 91.013229 57.747993 91.038963 605.706848 91.052498 103210.632812 91.064072 1904.976074 91.329369 215.272385 91.335297 141.634399 91.421608 36.574905 91.621696 37.184105 91.690384 27.059246 91.797874 14.564524 91.86338 12.139163 91.883659 37.826946 92.03521 187.596558 92.097878 15.974065 92.132446 12.267773 92.171646 26.428982 92.271065 29.70015 92.281143 39.7766 93.018951 182.610626 93.044044 160.097534 94.026962 744.181213 94.050606 254.814331 106.051811 54.382908 106.06395 147.803131 109.05143 315.122681 112.039154 139.701569 115.052742 60.877136 116.050636 88.704437 117.042976 129.549561 118.051743 855.707214 118.063744 40.982979 119.034889 77.595139 120.043556 633.94635 121.038795 234.923355 129.065262 55.696674 131.060425 390.233124 132.067459 1865.975464 133.044113 17.788065 133.062149 260.141693 135.055298 355.199982 143.05722 78.472633 144.054993 360.705994 145.039291 389.802856 145.075378 112.111732 146.049789 121.79184 158.070496 2345.977295 158.081482 43.474888 159.053909 61.239201 159.062149 91.645554 160.064255 610.941467 161.070587 3668.84668 170.07225 321.012512 172.050293 2372.395264 186.066452 3963.217285 187.07402 14054.68457 187.254257 48.812485 188.056534 22.600788 188.15802 36.127747 200.083817 165.884995 278.130249 229.317841 END IONS BEGIN IONS TITLE=CCMSLIB00016267507 PEPMASS=349.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sarizotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1 INCHI=InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2 INCHIAUX=HKFMQJUJWSFOLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267507 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267507 SCANS=3593 44.043468 43.758327 56.045444 140.823303 65.035461 124.160088 66.030594 79.232918 67.854645 16.75724 70.061935 208.294113 77.035851 308.538483 79.051086 348.221375 90.031433 150.144302 91.052559 1593.464844 96.03537 94.926476 103.052742 32.485985 105.069046 76.714905 107.04763 1051.72937 109.042915 1106.806519 115.052727 556.347046 117.069267 737.467041 119.049301 164.064102 119.084465 117.014786 121.0448 62.891197 127.053001 171.268311 128.061035 197.282959 129.068695 165.435959 131.048065 71.161583 131.083633 167.354218 132.057083 107.268051 133.043991 4746.43457 133.06337 139.461639 134.072113 304.105164 139.054657 925.255798 140.278732 12.737323 144.055786 104.947357 145.043594 85.373436 145.063828 928.697083 146.052429 1569.522705 147.069046 40.15818 147.080566 539.892639 158.038681 72.071136 158.054138 187.085251 159.06012 12971.039062 159.079865 343.543854 159.687042 15.524144 162.088882 148.779297 166.06485 1494.921265 166.072556 78.362488 168.084946 131.211746 169.042435 250.21315 171.047714 621.348328 173.062302 251.155182 184.05661 291.556793 184.987289 70.842911 185.063492 15912.280273 185.08049 113.373589 185.101227 41.332699 185.90976 14.518577 186.040421 92.589821 186.071442 44326.289062 186.087891 258.171173 186.203888 13.659494 186.387436 29.020128 186.546112 20.904234 186.88118 20.858002 187.032257 37.790047 187.05658 50.496243 187.139069 12.959177 187.195724 24.049206 187.374634 17.619453 188.066238 14.856915 188.087067 5846.173828 188.103424 51.266846 197.052811 70.457153 203.097702 96.169479 204.095718 28.188072 212.087631 148.761963 214.089645 99.570221 215.097443 224.421539 226.101791 54.695889 227.102646 69.756714 229.111801 64.625298 263.112671 57.339172 264.117615 209.268295 274.102539 40.367596 278.098877 58.779152 280.115906 67.043549 291.102448 166.27037 292.103149 15.128834 292.113678 2058.554688 293.113098 88.442749 294.134705 114.90995 304.113464 123.838448 306.128754 570.948181 320.143982 1140.480591 321.139252 56.850784 330.132874 74.977364 332.144257 2397.088379 332.158752 82.176628 349.156219 22.285606 349.170532 1827.37561 349.181671 217.263885 END IONS BEGIN IONS TITLE=CCMSLIB00016267509 PEPMASS=287.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cannabidivarin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O INCHI=InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3 INCHIAUX=REOZWEGFPHTFEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267509 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267509 SCANS=3595 36.999878 96.260132 39.016224 706.590271 41.032249 981.070435 41.037106 174.588333 43.011471 185.269745 43.048214 359.05014 51.018524 94.657333 53.033886 438.724396 55.012627 935.451111 55.049667 1738.728149 57.029964 115.014 65.034882 482.437683 67.050735 2582.897461 69.03067 306.355194 69.066811 3773.566162 77.035912 3444.083008 77.045776 99.780403 79.051674 2709.337646 81.030975 380.544952 81.067513 3076.781738 83.010864 295.608032 83.046371 269.229218 85.062767 78.699333 91.052383 4319.035156 93.031754 323.24176 93.068459 4193.969238 95.047363 1924.071655 95.084 409.437744 97.026443 80.534264 97.064331 215.330124 103.054565 80.342667 105.068626 1157.016235 107.047966 1790.193848 107.084244 2208.964111 109.02639 295.391968 109.064674 435.72818 109.09935 680.730225 111.042168 702.50592 111.078407 142.216675 116.061165 148.674255 117.068764 356.562256 119.085075 1098.730225 121.06366 843.569031 121.099525 295.89093 122.03524 72.574799 123.043427 7067.838379 123.052483 112.615334 123.113258 521.796509 128.061783 379.492279 131.085358 319.551178 132.663895 60.764938 135.044312 173.778946 135.053696 113.574799 135.079117 555.017517 135.115646 1074.849243 136.051514 842.174683 137.095535 189.927078 141.068863 313.576263 144.058334 126.113457 145.099228 143.97493 147.044815 217.550766 147.079315 242.281448 149.059677 128.138535 149.095551 639.358765 151.074097 241.843704 151.111862 148.495193 153.088959 539.96283 158.073776 145.152527 159.080185 289.390503 160.049393 92.987465 161.060059 227.605728 161.094406 259.341217 163.075836 229.166519 163.108582 137.930008 165.091064 9167.094727 173.092209 93.10907 174.066467 233.176132 177.090683 354.348511 179.10553 704.05957 187.112579 102.972 188.082626 75.040535 189.090363 748.225464 191.10495 191.013992 191.146164 71.493729 193.123566 441.074371 201.127975 222.53624 203.10611 829.479553 203.145264 109.615334 205.122955 656.59906 207.139633 676.100098 213.123764 78.657333 216.112762 102.657333 217.121826 132.219604 219.13736 1372.160645 227.140213 149.962387 231.137573 2180.781738 245.154327 88.767868 269.188629 261.012543 287.19986 844.174438 END IONS BEGIN IONS TITLE=CCMSLIB00016267510 PEPMASS=419.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valbenazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21 INCHI=InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3 INCHIAUX=GEJDGVNQKABXKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267510 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267510 SCANS=3596 69.069595 715.427246 72.080215 760.371338 103.05349 284.444092 105.069176 320.363129 146.074173 108.055878 159.063507 114.058647 160.087982 208.508347 165.090759 2352.1604 176.066788 114.706688 177.091721 379.877014 189.093216 229.709457 190.087112 687.950317 192.101822 2913.024658 203.103622 193.441315 205.109283 1442.828247 217.123672 103.181557 302.211182 6481.043945 320.222076 1381.340576 419.290344 5700.083984 END IONS BEGIN IONS TITLE=CCMSLIB00016267511 PEPMASS=308.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fabomotizole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2 INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17) INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267511 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267511 SCANS=3597 39.022785 216.17424 41.038479 572.305908 42.0336 4388.367676 43.054012 332.5047 44.049461 258.246033 45.033295 596.36377 53.038914 96.538696 55.041851 175.959305 56.049225 682.308411 58.064888 878.800781 58.994698 96.758301 68.049263 1462.340698 69.070488 177.203781 70.015457 31.72645 70.064674 22404.554688 70.073441 224.985855 70.659615 10.465704 71.062317 68.331108 71.072708 86.501167 71.165558 12.04255 72.043938 426.252014 79.056625 105.409874 84.050713 32.680435 84.080276 6433.688477 84.087799 56.662834 85.051765 292.787506 86.059418 348.028076 86.095985 2037.47998 94.064926 66.951607 96.080399 333.170898 100.075394 54.113773 107.063293 48.161575 112.075554 211.480835 113.997307 80.887123 114.048378 38.871223 114.05632 34.142323 114.068672 51.634922 114.076454 41.671722 114.081482 80.487381 114.09082 79410.609375 114.103531 915.051575 114.220261 30.461708 114.235962 22.830484 114.400436 80.748344 114.407875 78.454773 114.524979 32.27018 114.707558 13.930438 114.798409 18.85301 114.849846 18.572289 114.860504 17.887974 114.897537 23.510794 114.912872 26.275677 115.054314 13.069654 115.061249 27.672199 115.085655 90.278236 115.140091 10.740603 115.197495 12.998293 115.865646 18.833319 134.045303 86.899414 135.054977 181.466537 135.067001 35.43721 137.999969 139.278076 159.053055 101.518745 160.06456 21.59194 165.011398 129.039078 193.042633 315.188141 194.045242 43.250626 221.074463 2070.846924 222.06987 48.394192 END IONS BEGIN IONS TITLE=CCMSLIB00016267512 PEPMASS=276.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=73535-50-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1nc(N)c2ncn(C3CCCCC3)c2n1 INCHI=InChI=1S/C14H21N5O/c1-2-8-20-14-17-12(15)11-13(18-14)19(9-16-11)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,15,17,18) INCHIAUX=HCCZHQLKTDQYBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267512 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267512 SCANS=3598 38.015095 51.249462 39.022182 100.686432 41.038628 273.221924 43.028694 52.741161 55.029446 60.77647 55.034794 51.960644 55.05381 4303.901367 55.060303 107.871262 67.028481 78.833183 80.023537 603.10614 81.007263 186.600266 82.03875 184.619217 83.023407 33.704189 83.084587 550.536499 92.024597 214.270065 107.034714 938.103943 108.018532 248.332932 108.023422 30.741068 109.050423 2650.516846 110.034172 367.103241 110.04882 57.793484 125.045967 41.533222 134.045883 1381.231689 135.029648 13016.964844 135.113495 27.124599 136.04306 76.499802 152.056274 16413.716797 152.067703 154.850311 152.755371 17.487526 194.10202 248.744263 234.135239 4902.801758 276.185303 272.266266 END IONS BEGIN IONS TITLE=CCMSLIB00016267513 PEPMASS=278.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=venlafaxine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267513 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267513 SCANS=3599 39.022861 59.72739 41.038013 194.414108 42.033657 1652.880005 45.333241 98.274338 46.064686 587.889709 51.022526 206.798889 53.038139 188.437286 55.054302 237.851151 55.407173 45.625675 56.048805 366.947296 57.055046 80.557228 58.025784 74.664734 58.048096 59.477913 58.064972 76682.601562 58.074043 1606.417358 58.11969 38.795162 58.280037 17.4266 58.285725 273.814819 58.290634 177.750031 58.520733 33.691566 58.578857 18.319012 58.664047 11.785184 58.691257 37.446949 58.72102 38.187519 58.832218 17.1987 58.893776 14.521884 59.061993 304.767487 65.038666 580.333191 67.054115 780.945557 69.069122 471.8927 77.038116 2084.426514 78.049942 100.100067 79.053833 2918.505859 81.069389 3149.42749 81.082893 11.28644 91.03373 53.855484 91.053741 9195.204102 91.070648 91.592102 93.068993 903.302185 93.074211 164.318298 99.079636 322.77948 103.053856 156.299683 104.062325 207.919617 105.070129 411.991119 106.040634 294.839478 107.048187 909.147644 107.084572 435.798309 109.064835 198.711029 110.096092 136.881226 115.053192 1104.262085 117.06974 1333.322876 119.048592 248.445221 119.059258 123.316071 119.083038 434.71167 121.048714 77.559204 121.064392 23091.978516 121.076271 346.888 121.225517 48.130386 127.054489 266.651581 128.060684 414.66272 130.041565 73.224831 131.048859 736.024536 132.056183 1481.180054 135.080505 1123.519409 141.068848 427.086212 143.0849 108.072975 144.057953 351.73642 145.064529 735.549316 147.079971 4688.385254 147.093033 110.838593 148.074478 172.626953 152.14267 153.690033 155.084732 206.177811 158.072083 435.017914 159.080353 1391.206421 161.091812 126.485847 161.099289 135.365997 162.091248 297.852509 163.099319 415.721985 173.096191 1157.0177 173.104584 45.561295 177.114548 145.460236 178.123535 153.479309 183.116364 162.396683 186.102997 65.640472 187.10997 189.7789 213.126755 59.125572 215.143646 779.230103 260.198853 155.710297 END IONS BEGIN IONS TITLE=CCMSLIB00016267516 PEPMASS=330.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=78441-82-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1 INCHI=InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16) INCHIAUX=IZTBLLPMEZOKSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267516 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267516 SCANS=3602 43.017982 611.259277 44.0494 402.455231 44.980556 483.861633 45.971931 56.616615 46.065613 134.383377 53.013332 173.062729 54.034431 72.1437 55.055641 335.778564 58.065136 51.491158 58.995399 457.856293 59.990608 138.191406 61.010639 437.38266 63.985474 345.773224 67.030342 137.664886 67.041573 55.383385 67.054482 111.697586 68.024651 1900.371582 69.045036 1021.144043 70.039604 584.308838 76.002922 43.74263 76.021484 812.375305 77.946579 446.469696 79.054184 184.685791 80.049446 75.050941 81.033409 4446.999023 81.070107 114.646645 82.065132 106.122787 83.048904 661.226624 85.01078 266.038605 86.005867 904.466553 87.000237 153.131912 88.021584 2857.759277 88.979355 277.078644 90.000328 996.942627 91.054382 686.291748 94.040695 818.352234 94.065216 91.071846 96.05571 9864.932617 96.066002 186.945831 97.010574 622.114197 97.028358 685.316895 97.051697 539.730286 99.996536 228.990875 101.016716 2049.894287 101.027206 93.691689 103.033516 141.404297 108.044228 1072.452393 108.052742 120.236458 108.080559 145.988205 109.028786 249.862198 109.063972 685.304688 110.060074 5588.04541 110.097282 230.898117 111.024925 287.712616 111.059464 64.811256 113.004875 380.327148 113.016602 1906.151978 113.04705 93.676674 114.995995 149.607498 115.029938 289.287964 117.012558 348.451752 119.028885 104.538872 120.055008 83.733513 121.973175 1425.125 125.005493 4607.615723 125.042198 171.658432 127.00766 225.419312 127.018379 260.817139 128.027771 3644.244141 129.022232 370.261475 133.038513 334.167267 135.026764 825.560974 135.055023 232.257919 139.008484 227.557114 140.028992 150.062729 140.118362 39.523857 144.055328 138.919037 148.982895 539.239319 153.037125 3079.266846 155.039078 200.182297 156.010559 327.176392 159.033157 2944.05127 161.082504 131.015015 162.069016 120.40107 162.975327 210.547989 168.046188 272.25415 171.021744 106.682571 175.995667 805.937866 177.076965 250.191406 178.040833 95.035927 181.008408 252.383377 184.993896 537.002197 191.005539 3034.468262 195.057205 118.898117 195.06955 144.601608 195.985428 115.814484 196.996735 258.266479 203.005386 1722.975952 204.059769 111.48793 207.033081 487.28363 219.071609 296.685242 220.053802 255.275604 222.069107 1828.67627 224.047226 96.389275 225.043549 280.20108 236.072052 207.02681 237.080261 649.867676 249.026749 253.740479 267.036224 429.412842 268.021271 570.781433 285.046661 606.100281 END IONS BEGIN IONS TITLE=CCMSLIB00016267517 PEPMASS=464.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6904654 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1 INCHI=InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3 INCHIAUX=WQZUOBIIPDZRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267517 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267517 SCANS=3603 55.054337 72.774925 77.039398 42.476261 79.054604 294.58493 91.055962 377.782806 95.073059 45.305855 103.054932 201.471649 105.03994 41.88755 105.055962 11.900888 105.070053 3958.711182 105.077286 55.284622 123.080589 253.394424 130.065125 865.712463 132.080246 87.818535 133.064911 8205.039062 133.077332 215.453964 133.956635 13.554382 142.065643 312.416718 146.099228 32.241905 150.087708 23.404127 157.076843 105.269058 158.083038 680.426941 172.111115 55.502407 174.128967 185.013672 186.127441 112.035126 197.105896 57.519451 197.110123 61.678684 291.143127 65.536324 291.14978 96.118614 306.184357 107.627609 464.273651 21.446386 465.271393 14.160075 END IONS BEGIN IONS TITLE=CCMSLIB00016267518 PEPMASS=518.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tegobuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267518 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267518 SCANS=3604 64.019005 45.436996 76.018845 17.432331 77.040253 35.323071 78.033234 35.601482 91.029045 62.105587 104.048767 172.040665 105.043846 163.684311 122.03904 299.385468 122.044113 70.860031 130.040222 38.388958 131.060318 214.46579 131.077652 53.100098 146.040421 30.636189 157.045013 23.123865 168.062256 13.870101 177.050858 45.24263 182.032852 118.269714 188.043152 1544.159058 188.053421 58.153191 188.061813 58.001522 199.064346 39.538601 202.033966 24.797621 207.041977 66.639542 208.048752 705.280029 208.063614 11.891042 212.062027 105.722542 213.068802 400.757782 214.079208 180.577377 219.025085 25.358902 226.076004 194.72287 227.047958 1394.008911 227.058151 41.213428 227.076492 21.885666 227.083328 40.880665 231.069427 12.224563 237.03273 658.559326 239.072327 40.090771 251.026993 109.524666 252.079712 22.105614 252.086807 12.043077 252.094223 180.659332 257.038971 710.261475 257.044525 35.254978 258.039703 17.757061 276.081879 46.754826 277.044586 405.157196 279.101959 73.823227 370.083008 20.600199 397.085144 32.255592 421.122437 42.643368 422.121368 26.560383 432.472656 14.119555 436.550873 16.275455 438.095398 50.06987 450.076141 55.564186 450.088928 26.498959 451.081787 17.736799 451.095856 75.186607 451.101776 27.360027 458.102051 324.64505 471.100281 76.499443 477.104248 65.228348 478.087708 42.188164 478.109802 474.535034 479.385864 16.28289 490.105988 95.936714 490.122742 21.730598 491.113129 100.159203 492.11618 35.046661 498.096588 22.054739 498.115143 251.742249 517.722412 11.760184 517.955017 44.497517 517.988403 21.678448 518.030212 45.830833 518.059082 104.98542 518.075745 65.46228 518.095276 187.453552 518.101013 42.031353 518.120789 39300.914062 518.142334 11.809826 518.148132 211.139725 518.225098 14.741527 518.306335 14.319108 518.439758 36.795753 518.476318 14.179214 518.581665 12.049818 518.785828 11.735139 518.799438 32.465435 518.955078 26.472763 519.107117 282.426605 519.160645 26.445335 519.31488 14.106504 519.331116 11.544173 519.383362 14.862828 519.424377 14.082703 519.480286 33.672195 519.561096 31.348427 519.636719 25.191856 519.670593 18.202032 519.682373 21.64366 519.78717 22.021822 519.875122 15.838889 519.966736 15.751579 520.41095 18.284794 520.47876 11.317837 520.631897 13.357352 520.645996 17.793427 521.139465 16.180901 521.221069 15.499116 521.292725 15.157536 521.330017 20.047718 521.40686 22.26095 897.38324 21.010096 END IONS BEGIN IONS TITLE=CCMSLIB00016267519 PEPMASS=606.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160923 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(F)cc(CNc2c(-c3cc(Oc4c5nc(N)sc5ccc4)ncn3)ccc(C(F)(F)F)n2)cc1 INCHI=InChI=1S/C25H19F4N7O3S2/c1-41(37,38)36-16-7-5-13(9-15(16)26)11-31-23-14(6-8-20(34-23)25(27,28)29)17-10-21(33-12-32-17)39-18-3-2-4-19-22(18)35-24(30)40-19/h2-10,12,36H,11H2,1H3,(H2,30,35)(H,31,34) INCHIAUX=BKESGYCEDGCSAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267519 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267519 SCANS=3605 122.006584 180.089401 124.055283 23873.535156 124.066788 99.808708 124.0737 68.66935 138.07048 287.044708 176.026566 392.411011 196.029083 11.283319 202.033447 20417.117188 202.052765 108.060646 204.031296 352.940155 230.052673 539.362671 405.074066 25917.955078 407.855133 48.576126 417.07608 113.900246 527.110901 75.577812 584.99292 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267520 PEPMASS=351.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-(4-Phenoxybutoxy)psoralen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1 INCHI=InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2 INCHIAUX=KINMYBBFQRSVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267520 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267520 SCANS=3606 51.023247 242.281372 55.054722 980.36908 65.038498 118.739273 77.038605 12303.03125 79.054123 5113.606934 91.054916 637.589905 93.033043 140.084198 95.049301 1573.177734 103.054268 303.12384 105.045349 430.395721 107.049072 14492.080078 107.060265 63.16214 107.640015 22.348181 119.049171 466.254486 121.062943 84.934814 129.033249 172.360947 131.048096 981.992126 147.043976 2430.369629 149.095886 2470.139648 159.043121 496.443237 171.045502 43.303638 175.039398 294.810974 202.023514 70.499184 203.034332 2523.829834 215.035828 393.887573 END IONS BEGIN IONS TITLE=CCMSLIB00016267521 PEPMASS=370.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL15578 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1 INCHI=InChI=1S/C17H21Cl2N3O2/c1-11(2)21-8-13(23)9-24-17-15(19)5-4-14(18)16(17)12(3)22-7-6-20-10-22/h4-7,10-11,13,21,23H,3,8-9H2,1-2H3 INCHIAUX=DROIRVKNZDBEFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267521 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267521 SCANS=3607 42.034924 109.159157 43.054951 158.908539 56.049835 1941.161987 69.044655 13177.810547 72.080795 955.830017 74.060234 962.895813 84.081779 124.224983 98.095917 461.51712 115.053085 103.248177 116.106987 3092.147461 116.118309 130.334763 122.999107 267.483521 150.994736 236.728073 158.97583 669.839111 186.971497 388.062134 241.00795 78.515244 255.00853 7777.190918 255.028595 131.9366 257.005157 2349.46582 257.017303 101.479042 260.023529 165.868896 302.073975 328.463989 304.068054 128.27623 370.108307 123.510376 1268.576782 28.969515 END IONS BEGIN IONS TITLE=CCMSLIB00016267522 PEPMASS=282.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=phentolamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(N(CC2=NCCN2)c2cc(O)ccc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19) INCHIAUX=MRBDMNSDAVCSSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267522 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267522 SCANS=3608 39.023884 89.87484 39.02615 31.868755 44.051109 61.462021 55.041756 69.890572 55.162422 23.867262 65.032761 61.839825 65.038773 6102.388184 65.045853 39.352211 67.054916 78.346397 71.060295 112.30941 74.497498 17.120777 77.038658 374.050018 83.060143 32.84763 84.064369 58.442284 84.068451 402.72287 90.513954 13.835662 91.032379 20.053413 91.054085 14149.881836 91.063095 40.998932 91.067085 110.76548 91.135857 14.805178 92.037453 23.981348 92.047523 34.935024 92.957039 23.7346 93.027382 28.30056 93.033524 11689.50293 93.068291 61.920712 93.954048 16.852449 94.042259 129.191376 94.179306 10.490674 95.049492 183.231812 105.070076 292.790527 106.064728 95.550034 107.04892 185.061172 109.064896 718.296143 109.073357 25.716206 111.044258 1337.813477 118.065056 5531.622559 118.076477 63.92226 119.047218 39.428123 119.060341 1375.351929 119.318916 12.123853 120.044464 7181.150391 120.079193 77.155365 121.039635 1680.888794 121.055344 80.461754 122.061615 72.316139 128.062622 127.263206 129.069687 48.934574 130.06424 26.960323 141.069931 57.102131 152.063904 174.591537 154.065125 50.958855 156.079224 39.319237 165.070221 55.698521 166.07016 95.304596 167.071686 56.064655 167.08548 126.640564 168.05249 50.290001 170.096741 27.777931 171.079727 55.012989 177.070435 117.9347 180.079071 79.02047 183.066238 55.912231 183.081772 59.015903 184.088608 243.007431 194.096588 81.372665 196.076126 727.951172 199.098999 156.439331 200.104141 66.057938 210.09166 179.641708 212.107208 31382.998047 212.124786 87.414253 212.213226 33.975281 212.538528 15.711302 212.970215 20.190723 213.09256 25.171076 213.122803 25.32609 213.135147 12.932061 213.265991 11.630838 213.327469 11.283143 213.44278 10.628366 213.512497 20.110662 213.876816 12.745157 214.010056 12.767936 214.284958 15.782521 214.407547 13.27484 221.081558 18.34462 223.096939 54.903946 236.106064 84.743477 236.112976 47.928818 237.099686 50.634045 238.110687 85.239563 239.115692 135.711761 239.134567 16.930216 240.121246 27.181614 282.15976 97.146729 END IONS BEGIN IONS TITLE=CCMSLIB00016267523 PEPMASS=448.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1206101-20-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267523 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267523 SCANS=3609 314.114532 256.356323 342.134583 177.869232 447.98056 27.797142 448.002502 17.982672 448.141052 16403.755859 448.165558 84.705498 448.184479 38.841061 448.346008 38.145149 449.453094 12.260169 450.807953 23.092382 450.919342 12.271002 END IONS BEGIN IONS TITLE=CCMSLIB00016267524 PEPMASS=426.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1206101-20-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1 INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27) INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267524 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267524 SCANS=3610 41.039211 351.406494 49.674072 41.390465 69.033356 2164.923584 82.064445 85.463905 91.054176 89.608627 127.107132 10.940519 148.043442 108.018982 154.064987 228.884979 154.244431 43.342983 167.071381 106.436523 168.076035 189.46109 168.080765 213.062088 181.07605 96.997482 182.080612 115.23703 184.07431 168.947723 193.081223 37.335243 196.082901 186.446198 208.08577 346.621002 221.08223 65.872734 221.108902 57.591488 222.089722 258.490356 223.097595 4820.106934 223.111679 61.675087 235.099869 40.848927 249.076706 88.123177 250.084854 864.31842 251.077133 61.945702 262.122314 40.76387 262.394836 17.217251 263.09201 119.114105 263.129852 398.195404 263.138245 43.492428 273.112488 289.701935 274.123169 68.184189 290.635895 29.896643 291.031616 23.641958 291.062225 38.386013 291.123901 36124.882812 291.144409 268.444244 291.225311 10.020435 291.619812 37.157879 292.115234 114.284515 292.530243 12.958573 358.066254 22.737406 358.13324 9900.873047 359.162476 32.949413 384.112946 60.39629 408.148346 1776.224243 408.153595 45.293518 426.159119 4939.257812 427.942505 23.641958 428.051117 18.780554 428.153198 14.217885 428.170898 49.739864 428.187592 51.547913 448.46994 44.029716 END IONS BEGIN IONS TITLE=CCMSLIB00016267525 PEPMASS=322.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rimcazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1 INCHI=InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3 INCHIAUX=GUDVQJXODNJRIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267525 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267525 SCANS=3611 32.108017 19.308569 39.023655 136.619217 41.039101 471.328308 42.003822 10.648206 42.034904 383.724335 43.018013 38.080887 43.05537 89.764 43.489933 21.459707 44.049999 437.124268 50.041008 24.889986 51.461971 10.346958 55.054573 40.715096 56.049633 500.63559 56.054359 33.647236 57.070366 96.377769 58.065399 1336.709473 58.821907 13.135488 58.854908 11.39123 67.054581 100.228592 68.049728 29.306921 70.065231 1150.919312 72.080688 2006.127808 77.038116 52.492786 79.017891 12.500408 82.065872 102.034752 83.060555 56.598892 84.073471 39.3414 84.080933 11667.631836 84.088371 89.45871 84.092934 105.986153 85.022255 10.493095 85.07592 152.235916 86.096695 1471.008179 86.10141 65.322906 86.109261 48.102867 95.070038 48.155231 96.080528 68.525139 97.076485 776.15332 97.089905 49.848232 98.096581 627.49939 100.112061 81.478516 110.096802 58.010593 111.091377 536.333923 112.053856 32.383507 112.082245 29.944969 112.099594 4826.921387 112.112312 691.841248 113.10994 62.855991 114.126709 37.257011 122.901115 14.745306 125.108116 221.123337 127.052711 31.347107 127.12294 8076.440918 127.132019 70.562759 127.136124 41.460068 127.689445 11.954512 128.120224 18.945621 129.138733 206.465851 139.005035 22.110727 140.13089 157.769531 141.997925 27.890289 150.109222 28.793444 151.054596 71.706779 152.056915 27.070261 152.062241 785.091614 152.482391 12.412342 155.154343 4052.800293 155.16861 79.647087 178.063141 64.455734 180.055817 33.301426 180.069244 59.368607 180.080978 27491.009766 180.09166 53.598843 180.098709 74.200836 180.111221 28.314056 180.270294 10.820482 180.842331 15.509233 181.197739 11.961748 181.209442 12.90015 181.297867 13.113753 181.338608 17.300276 181.547592 14.124469 181.572174 13.773469 181.664581 35.167347 181.713562 10.65445 181.730392 13.903621 181.886658 13.748532 182.097687 253.750809 184.110794 266.4711 192.080612 15.636482 194.096558 31.182493 194.100418 62.208706 195.100021 34.875034 206.099716 31.942322 207.102463 31.687408 208.094711 24.286205 208.102081 17.039967 208.112579 3054.108154 208.124222 32.255817 208.134277 28.037359 220.112991 23.175741 222.129318 55.072449 234.130005 73.232376 265.171356 811.236023 266.179016 27.814014 279.171936 22.97858 305.195312 47.568977 305.200073 78.385468 320.200134 35.061642 320.21167 256.729767 322.136627 37.701084 322.212189 22.846542 322.227509 12420.169922 322.245178 44.556042 323.221802 126.594284 323.237274 48.361317 323.248749 48.679718 323.477783 14.565585 323.506317 11.533667 323.824554 13.318325 324.240692 71.223419 END IONS BEGIN IONS TITLE=CCMSLIB00016267526 PEPMASS=363.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-phenylhept-1-en-3-one [CCS=205.237]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C=CC(=O)CCCCc2ccccc2)cc(OC)c1O INCHI=InChI=1S/C21H24O4/c1-24-19-14-17(15-20(25-2)21(19)23)12-13-18(22)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15,23H,6-7,10-11H2,1-2H3 INCHIAUX=BGLQTHFKBDXBFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267526 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267526 SCANS=3612 20.223827 11.0 22.729498 11.0 23.900322 11.0 42.686821 11.0 61.439888 11.0 70.803001 11.0 117.711487 11.0 161.2491 11.0 179.875122 11.0 210.44632 11.0 230.907104 11.0 262.08963 11.0 284.200714 11.0 306.52478 11.0 313.704742 11.0 346.510864 11.0 353.740295 11.0 354.272217 11.0 363.172333 11.0 374.647278 11.0 389.778198 11.0 393.495544 11.0 439.888336 11.0 444.154602 11.0 459.282227 20.0 465.537048 11.0 466.852814 11.0 467.817047 11.0 472.284576 21.0 497.039368 20.0 506.11438 11.0 525.028748 11.0 530.643372 11.0 565.032837 11.0 591.392212 11.0 695.728333 11.0 696.905334 11.0 704.638611 20.0 720.924561 11.0 726.281677 11.0 731.76062 11.0 745.57373 11.0 762.115295 11.0 767.971191 11.0 844.110474 11.0 936.147583 11.0 1000.634399 20.0 1007.103516 20.0 1043.878174 11.0 1146.046631 11.0 1175.627319 11.0 1180.219971 11.0 1191.491333 11.0 1266.295532 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267527 PEPMASS=341.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-phenylhept-1-en-3-one [CCS=195.08]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C=CC(=O)CCCCc2ccccc2)cc(OC)c1O INCHI=InChI=1S/C21H24O4/c1-24-19-14-17(15-20(25-2)21(19)23)12-13-18(22)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-15,23H,6-7,10-11H2,1-2H3 INCHIAUX=BGLQTHFKBDXBFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267527 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267527 SCANS=3613 34.419838 76.125145 65.038811 921.233948 67.054047 140.646103 77.038559 935.090271 79.054077 718.277588 83.049103 115.856209 89.038765 245.253281 91.040894 30.975306 91.054192 20829.003906 91.062813 117.084091 91.066124 166.846313 91.684761 28.716843 91.995934 19.168152 102.046272 156.559891 103.054153 534.902893 104.025093 261.819244 105.032715 344.86673 105.069778 1064.268677 106.076378 118.283684 107.049667 1093.064697 109.026627 95.358345 110.459702 61.466106 115.054344 2399.197754 117.069664 8356.608398 117.083405 115.335655 118.041939 434.313568 119.049278 1636.982178 121.06382 211.544022 123.044632 379.270111 126.03125 56.01276 127.054672 699.43457 129.070679 320.675598 130.042007 58.111992 131.04895 610.986084 131.085312 647.393677 132.021423 79.165123 133.066299 250.612564 133.100082 140.738037 134.034973 356.113007 137.059326 471.933563 138.030502 212.346268 140.048141 161.78125 141.069336 538.989746 143.085526 168.206451 143.090927 74.500366 144.05658 537.045044 146.033463 320.491455 147.044556 719.247437 149.024323 126.042946 149.060669 410.948883 153.055084 397.617889 157.063278 310.319763 159.081024 550.085022 161.059921 452.61615 161.096878 359.568512 164.048126 191.094376 166.063797 266.657959 167.070251 1971.349976 169.10051 256.297241 170.068069 89.464981 171.079086 229.110031 173.060059 244.285614 175.038513 783.621948 181.086716 306.118134 186.066254 102.619583 187.074402 1099.772095 190.062347 223.385284 192.043274 234.393188 193.08255 348.974762 204.076492 194.796188 207.064346 1027.851074 216.091461 122.21064 219.102478 515.446716 231.116653 163.746811 263.143616 38.977589 309.149933 209.980255 323.165314 81.173897 341.177216 589.016663 END IONS BEGIN IONS TITLE=CCMSLIB00016267528 PEPMASS=439.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=282089-49-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOc1c2[nH]c(=O)c(C(=O)NCc3cc4c(cc3)OCO4)cc2ccc1OC INCHI=InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28) INCHIAUX=GRAJFFFXJYFVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267528 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267528 SCANS=3614 51.024185 377.933685 71.520157 46.089291 77.038795 4592.40918 79.054375 4163.072754 105.032997 2524.071289 105.116302 24.422194 107.048538 421.872864 134.988449 34.022324 135.009384 85.310577 135.044067 67803.046875 135.058273 474.769318 135.143341 42.007442 135.382797 32.548042 135.389603 34.40731 135.652435 35.096085 135.794113 22.029764 147.031723 110.570366 195.967514 10.570366 203.022522 104.133293 218.044006 340.76059 236.054764 197.391785 288.12381 600.315125 END IONS BEGIN IONS TITLE=CCMSLIB00016267529 PEPMASS=461.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=282089-49-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOc1c2[nH]c(=O)c(C(=O)NCc3cc4c(cc3)OCO4)cc2ccc1OC INCHI=InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28) INCHIAUX=GRAJFFFXJYFVOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267529 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267529 SCANS=3615 50.151798 10.545124 135.043762 338.679016 136.561493 28.195045 256.045959 141.494202 310.094574 58.74017 310.108795 403.902466 361.079285 220.112076 389.076324 88.075699 390.08194 831.543884 461.168304 1286.696167 END IONS BEGIN IONS TITLE=CCMSLIB00016267530 PEPMASS=367.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=COTI-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1 INCHI=InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26) INCHIAUX=UTDAKQMBNSHJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267530 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267530 SCANS=3616 43.01796 29.280182 64.977043 17.896635 80.947121 18.404713 93.070114 18.91325 119.08551 10.449852 120.062302 12.34479 122.112244 11.426426 123.042007 27.248198 125.020386 11.92869 151.1129 11.90179 163.074356 13.075196 165.050735 13.944082 179.107407 16.031824 193.082962 60.996075 217.042145 12.155483 223.095169 36.498718 235.129761 13.112334 237.110779 19.917469 249.110336 22.605265 251.125778 22.421185 253.107071 13.480718 277.179199 13.379525 289.140045 19.678818 291.155182 20.427059 305.166992 17.654646 305.1745 21.593012 309.170258 26.804825 319.189148 18.945225 347.182281 16.412134 365.160156 38.170456 365.19519 82.15625 367.210297 47.743397 END IONS BEGIN IONS TITLE=CCMSLIB00016267531 PEPMASS=352.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-5065 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 INCHI=InChI=1S/C16H15ClFN3O3/c17-12-13-9(3-11(18)14(12)20-4-7(19)5-20)15(22)10(16(23)24)6-21(13)8-1-2-8/h3,6-8H,1-2,4-5,19H2,(H,23,24) INCHIAUX=IUQKXTKLHSXZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267531 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267531 SCANS=3617 129.055496 22.836439 139.074295 30.323328 146.053726 255.651413 186.058746 78.085968 201.059708 176.220978 212.067017 74.791496 263.038391 1313.676758 264.02948 83.484848 305.047668 146.923355 307.020264 49.820961 END IONS BEGIN IONS TITLE=CCMSLIB00016267532 PEPMASS=246.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pinacidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267532 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267532 SCANS=3618 39.021233 378.854004 41.037434 926.068665 42.031677 150.514145 43.052937 710.058594 50.013042 63.369926 51.021755 112.152313 52.029419 171.100739 54.032608 160.216843 55.052223 80.958206 57.07019 154.723511 68.023964 748.328308 68.048439 581.710693 78.03347 2674.33252 78.043205 148.046356 79.028893 91.775459 79.041405 5423.060059 79.047035 101.595062 79.051048 40.905392 85.101471 303.378021 93.044365 1129.407227 95.008858 25.723421 95.060165 22022.726562 95.06678 69.96196 95.071335 131.207703 95.079086 27.177738 95.117317 21.835938 95.976112 13.634947 96.087662 39.36179 100.11264 79.513847 105.0439 189.912674 118.040474 65.904518 120.055557 27943.636719 120.071274 106.838631 120.553581 14.840142 120.594376 11.472203 121.152115 35.799545 145.050659 7778.344727 145.057999 81.655624 145.89209 51.551319 162.076843 642.843079 246.169693 115.910316 END IONS BEGIN IONS TITLE=CCMSLIB00016267533 PEPMASS=352.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adipiplon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(Cn2ccnc2-c2c(F)cccn2)ncn2nc(C)nc12 INCHI=InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3 INCHIAUX=UAMAIHOEGLEXSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267533 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267533 SCANS=3619 21.999973 78.754799 29.373209 89.837273 39.021515 169.941742 41.037064 252.010529 42.032135 4865.382324 43.027802 1532.101074 52.016838 540.25708 53.037384 1778.648438 54.033043 653.34491 55.02808 694.490234 56.048351 400.32843 57.04369 4491.891602 65.03788 779.084351 66.032967 3469.723389 67.028603 133.469528 67.041733 162.286301 67.05368 1943.809082 67.906639 70.838753 68.049133 504.039124 77.037941 8862.321289 78.033226 2037.54126 79.028343 5399.178223 79.040306 768.085693 79.053444 15544.603516 79.062317 205.452469 80.048965 6383.44043 81.04406 792.14624 81.057243 1080.746826 82.040115 856.01709 84.055038 16716.677734 84.064896 253.891953 91.053955 2067.984131 92.034966 113.91095 92.048698 2242.16748 93.044312 4448.524902 93.056969 619.42804 94.04409 74.029549 94.064941 10819.833984 95.060249 266.090271 96.025711 167.726379 96.055458 4338.995605 97.027969 89.931259 97.062935 5100.817383 104.048988 7460.79541 105.044601 2251.845215 106.06472 5319.951172 106.075974 113.420883 106.779449 67.885635 107.060066 6714.370605 107.072281 516.621887 108.055763 958.924988 110.040001 3372.6604 110.070946 1509.182739 115.073441 82.099747 118.050247 425.360046 118.065002 722.351746 119.04837 341.5271 119.059761 1669.91333 119.071953 249.082687 120.055534 11727.985352 120.068062 155.568344 120.080544 613.365723 121.07618 8900.797852 123.034813 1238.502075 123.093452 73.549721 125.071854 69.437546 128.049377 624.482483 129.046158 65.95256 131.060242 3940.938721 132.077423 192.848297 133.062912 4419.320312 133.075851 2884.679443 133.089737 115.90638 134.061935 146.912857 134.070877 18636.677734 134.086777 213.847137 137.050079 2688.692139 138.064148 101.20768 145.075729 1299.095337 146.069931 1070.506104 147.066299 2411.72876 147.079056 29347.566406 147.093552 221.370071 148.075073 1727.446045 149.094482 1156.432251 159.066467 1457.325684 160.086639 3295.454834 160.098038 208.784073 160.736938 103.497429 161.063568 87.578232 161.081879 59694.128906 161.096848 761.40564 161.103683 171.205307 162.102295 29655.220703 162.405029 108.449646 163.05426 219.1521 163.450378 45.114532 164.061615 30695.300781 165.075211 194.43013 172.086792 1322.266968 173.082291 4850.819336 176.061554 3952.695557 177.061646 214.55191 177.114899 188.150482 186.078781 436.920776 187.097305 1528.33728 189.113693 234681.140625 189.13031 11230.477539 189.513046 466.164948 189.521194 657.411133 189.883743 95.766823 189.902328 52.283524 190.008774 46.039421 190.037308 44.781895 190.153305 55.563023 199.098984 71.682556 215.072113 253.731918 244.092712 92.082321 267.104553 47.715542 281.093781 319.944763 282.102051 785.495117 308.13147 160.818665 309.110565 464.881897 311.142334 219.993164 322.118286 525.475403 323.128387 2771.59082 325.15744 1594.588501 335.142334 125.669319 352.167847 35496.90625 352.191345 157.054153 END IONS BEGIN IONS TITLE=CCMSLIB00016267534 PEPMASS=494.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1475105 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C1CC1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1 INCHI=InChI=1S/C21H21F5N2O3S/c1-11(12-8-16(22)18(17(23)9-12)28-32(3,30)31)27-19(29)15-10-20(15,2)13-4-6-14(7-5-13)21(24,25)26/h4-9,11,15,28H,10H2,1-3H3,(H,27,29) INCHIAUX=YWBAWSMSIKXKGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267534 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267534 SCANS=3620 55.051056 86.0 58.366058 11.0 59.916958 11.0 68.677505 11.0 95.085213 69.0 109.046745 79.0 110.100586 51.0 136.056168 103.0 156.061478 3022.373291 156.071991 160.0 156.089645 45.0 156.099457 45.0 156.338943 84.0 207.06282 83.0 210.455353 11.0 224.089844 468.0 226.082901 78.0 234.039597 3339.530518 234.058487 11.0 236.028946 144.0 236.040207 137.0 243.903397 50.0 244.094757 84.0 298.85199 11.0 683.847229 11.0 731.92865 11.0 798.524536 11.0 963.204895 11.0 1003.468994 11.0 1046.283813 11.0 1104.997925 11.0 1170.638794 11.0 1206.721069 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267535 PEPMASS=496.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DP7U9CHX57 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1 INCHI=InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36) INCHIAUX=XBKBJNOSNDZQGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267535 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267535 SCANS=3621 89.038689 75.880539 128.049133 20593.417969 130.065063 688.50531 134.039368 986.366577 146.060074 4528.150879 160.055481 19070.203125 161.0634 42585.0 161.718185 22.102098 174.053833 1223.499878 178.733002 56.067429 185.070206 1259.394409 253.093262 175.090637 266.097992 17110.53125 280.112366 6982.604492 295.124268 10736.683594 496.168762 2190.518311 499.900635 47.576096 END IONS BEGIN IONS TITLE=CCMSLIB00016267536 PEPMASS=441.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spiroglumide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 INCHI=InChI=1S/C21H26Cl2N2O4/c22-15-11-14(12-16(23)13-15)19(28)24-17(3-4-18(26)27)20(29)25-9-7-21(8-10-25)5-1-2-6-21/h11-13,17H,1-10H2,(H,24,28)(H,26,27) INCHIAUX=FJCZHMXAGBYXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267536 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267536 SCANS=3622 41.038616 80.555199 55.053387 136.862411 67.053604 1206.070068 79.053497 387.272156 81.069679 3855.947998 83.065292 95.219841 84.043915 6353.793945 84.054855 106.057999 85.027863 511.694641 94.064766 219.646881 95.059601 170.220108 95.086159 1020.213318 97.101189 288.709747 108.983467 140.669327 109.099434 195.970001 123.116501 854.462463 126.995964 770.744629 130.000519 183.478882 130.048737 224.789032 138.128128 1294.967896 140.110199 84.198929 140.131729 103.120796 140.143723 101600.554688 140.15683 1026.398682 140.927887 22.587658 141.185791 27.457567 144.96077 4621.594238 146.957764 642.62146 158.975204 395.324463 162.972107 820.574097 166.123138 1382.382446 172.955612 64491.167969 172.969467 2233.903564 174.925232 24.115973 174.952438 14807.984375 174.96373 727.302124 205.170273 23545.097656 205.188568 299.717712 206.154984 4002.974854 223.180542 2801.388916 224.164612 1974.77478 227.997162 1425.109741 229.995895 285.4776 251.175171 4851.561035 252.159836 16830.105469 254.078476 38.122143 255.992706 4320.319336 257.990234 1063.382446 377.119324 933.927917 379.114929 174.995911 395.128448 19371.208984 397.156799 16.159273 398.129028 41.779312 423.126831 250.506943 441.133972 676.874451 443.129089 194.124985 END IONS BEGIN IONS TITLE=CCMSLIB00016267537 PEPMASS=463.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spiroglumide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 INCHI=InChI=1S/C21H26Cl2N2O4/c22-15-11-14(12-16(23)13-15)19(28)24-17(3-4-18(26)27)20(29)25-9-7-21(8-10-25)5-1-2-6-21/h11-13,17H,1-10H2,(H,24,28)(H,26,27) INCHIAUX=FJCZHMXAGBYXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267537 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267537 SCANS=3623 24.019865 11.0 30.653658 12.0 84.042313 106.0 140.142792 265.0 149.942886 11.0 223.180496 78.0 263.800995 11.0 320.011749 11.0 323.982758 168.0 325.973175 100.0 435.70813 11.0 463.114594 190.0 787.450134 11.0 866.668701 11.0 873.61792 11.0 945.486328 11.0 1039.872437 11.0 1260.242676 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267538 PEPMASS=286.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isothipendyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1c2ccccc2Sc2c1nccc2)N(C)C INCHI=InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3 INCHIAUX=OQJBSDFFQWMKBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267538 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267538 SCANS=3624 42.034859 105.098076 44.051193 243.341461 56.050037 449.648315 56.965332 45.417068 58.066181 123.628761 70.06498 127.511307 71.073654 2421.17627 78.03421 188.836334 79.054947 149.225235 82.994476 34.429955 84.081207 194.170807 86.097 4674.63623 91.053802 114.111015 104.049812 53.49028 104.053627 90.005043 105.057983 136.149582 105.070709 179.108231 112.02066 110.897057 115.055122 147.547211 128.017639 30.239096 130.065643 498.566864 136.021835 88.840164 137.016022 184.224014 140.049759 155.297607 147.025223 59.474804 148.022156 54.84618 155.059402 441.862305 156.080887 83.258919 163.034393 144.001221 168.068115 832.982971 172.021439 473.980225 172.033707 67.725388 185.030258 42.193249 193.077866 84.972588 194.082153 103.432564 198.031387 60.67094 199.032959 4924.933105 199.042725 87.376724 200.039886 5239.636719 200.052612 43.032249 200.058182 85.33078 200.072174 28.644426 201.046387 322.368469 202.035553 85.768295 205.080475 31.875259 207.092728 243.879959 209.107697 441.189484 213.04599 69.169708 225.047699 590.714355 225.061646 13.596224 226.064499 40.69342 239.063934 43.415943 240.957672 15.660255 241.006027 61.93438 241.079376 28727.685547 241.096603 196.996353 241.32692 16.190479 241.88063 11.216162 241.98613 10.475518 242.968964 18.927464 243.074783 337.129028 END IONS BEGIN IONS TITLE=CCMSLIB00016267540 PEPMASS=441.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Delafloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F INCHI=InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30) INCHIAUX=DYDCPNMLZGFQTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267540 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267540 SCANS=3626 379.020294 459.026611 379.035736 86.39592 381.016296 54.276108 423.046356 2425.71875 423.071899 51.756081 END IONS BEGIN IONS TITLE=CCMSLIB00016267541 PEPMASS=250.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mabuprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCO)cc1 INCHI=InChI=1S/C15H23NO2/c1-11(2)10-13-4-6-14(7-5-13)12(3)15(18)16-8-9-17/h4-7,11-12,17H,8-10H2,1-3H3,(H,16,18) INCHIAUX=JVGUNCHERKJFCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267541 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267541 SCANS=3627 31.178864 24.560177 38.01614 26.894474 39.024097 187.101578 41.039742 476.791016 43.055271 626.31781 44.050297 487.944366 45.034435 77.353569 51.024555 78.735352 55.058395 81.261589 57.070473 683.798523 57.0746 29.597557 65.040367 86.134117 77.039215 503.955353 79.055168 386.794891 91.054916 4001.482422 91.063461 26.202129 93.071053 370.5672 103.054848 643.755066 105.070518 2576.291016 115.055046 294.908508 117.070305 1755.495605 117.078812 110.514328 118.077675 753.219543 119.086205 6324.911133 119.094513 44.956657 119.098518 20.56134 131.048416 35.844788 131.062256 47.56979 132.090942 43.933239 133.100372 34.563339 161.132584 9090.330078 161.142273 66.05706 161.152557 57.172569 162.123627 10.814107 162.637894 15.38058 232.171509 46.256718 END IONS BEGIN IONS TITLE=CCMSLIB00016267542 PEPMASS=355.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-A44PP2N3H5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F INCHI=InChI=1S/C17H14F4N2O2/c18-11-5-6-14-13(8-11)16(17(19,20)21,25-9-10-3-4-10)12-2-1-7-23(24)15(12)22-14/h1-2,5-8,10,24H,3-4,9H2 INCHIAUX=JZDHTASDALNGOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267542 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267542 SCANS=3628 53.039524 310.953033 55.054924 9314.103516 56.061195 140.391251 95.029709 173.830643 186.05423 84.131851 215.061462 30774.177734 215.079987 167.686203 266.04483 147.943161 267.053528 3507.306641 268.055206 25.530621 269.108398 4844.288574 283.049377 3509.766113 301.060883 350.36792 355.107208 510.626343 END IONS BEGIN IONS TITLE=CCMSLIB00016267543 PEPMASS=482.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Beminafil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Cl)cc(CNc2c3c(nc(C4CCC(C(=O)O)CC4)n2)sc2ccccc23)cc1 INCHI=InChI=1S/C25H24ClN3O3S/c1-32-19-11-6-14(12-18(19)26)13-27-23-21-17-4-2-3-5-20(17)33-24(21)29-22(28-23)15-7-9-16(10-8-15)25(30)31/h2-6,11-12,15-16H,7-10,13H2,1H3,(H,30,31)(H,27,28,29) INCHIAUX=KJJPAVCZQWWWMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267543 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267543 SCANS=3629 50.015732 331.745575 51.02372 1640.649414 51.029259 54.933422 65.039062 73.878044 77.039047 11400.401367 77.04422 149.353424 77.049728 75.913208 81.070732 79.243111 91.054398 576.071899 92.065193 91.799538 95.049377 197.300964 105.033546 15128.874023 105.043259 175.834717 105.810562 35.662735 106.049492 41.014164 112.007828 85.584541 140.004333 101.525322 154.952545 75.804306 154.983337 38.66185 155.005524 90.143578 155.013901 155.841049 155.026535 175516.65625 155.040863 4110.001953 155.10231 11.644361 155.201675 23.84396 155.387085 293.013916 155.39476 302.200806 155.415802 27.378735 155.605774 21.57655 155.643005 10.613858 155.748734 38.587822 155.76152 22.551067 155.850311 18.957672 155.88295 33.228909 155.953735 52.52359 156.062576 14.46433 156.130142 31.101591 156.158569 66.846634 156.252014 17.218832 156.265015 63.47028 156.312973 35.075504 156.435425 12.770198 156.764954 45.868553 156.803558 27.79155 156.835266 69.875694 156.865631 14.734382 157.023193 17405.791016 157.038193 151.949112 174.024277 355.283173 327.103821 110.348564 340.110626 197.425781 342.122986 586.001892 482.112549 141.026337 482.129883 34070.753906 482.159149 78.614357 483.157776 44.534756 483.477264 31.619173 483.518707 33.244904 483.920258 49.565277 484.155426 13.095932 484.29953 27.585142 484.55899 58.452202 484.59198 22.19309 484.721985 21.73497 485.127258 45.427326 485.203369 15.638746 END IONS BEGIN IONS TITLE=CCMSLIB00016267544 PEPMASS=486.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY-510929 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1 INCHI=InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29) INCHIAUX=KWSPYUOBNIMILB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267544 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267544 SCANS=3630 209.111465 98.0 348.101288 177.0 364.052246 25.0 364.097382 716.0 365.459045 20.0 392.094086 78.0 548.322632 11.0 1148.953003 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267545 PEPMASS=464.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY-510929 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1 INCHI=InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29) INCHIAUX=KWSPYUOBNIMILB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267545 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267545 SCANS=3631 43.018944 27142.566406 43.026566 223.113541 47.104221 52.276352 55.055374 718.478088 57.841663 105.428001 59.04948 96.858803 69.033669 788.983398 77.038948 127.175301 82.995567 197.706223 83.007812 29.868961 83.049873 7532.907227 83.059395 128.133331 91.054962 535.587524 97.010803 258.206146 103.054314 306.003967 105.07 393.38205 107.049652 561.549622 108.045326 571.552063 109.997025 45.503105 110.006332 21622.625 110.019783 102.19442 110.172081 41.491909 110.89933 40.897022 110.990265 14922.310547 111.002243 436.340546 112.002121 528.142883 112.987564 282.417969 115.055458 819.875977 116.062531 229.68248 117.057777 837.113159 117.064194 80.587242 117.070595 289.49707 118.074043 101.75386 119.084831 419.216431 121.065514 1032.331909 123.027405 744.109985 124.020622 83.992264 128.01651 65.139175 129.070267 112.218185 130.067444 143.322266 132.050003 78.98391 132.080795 169.644592 133.065399 777.153442 134.018478 897.360535 136.022415 1359.038086 136.986969 48.333092 137.041153 104.711258 137.060654 221.901093 138.015884 117.507034 145.06601 137.676559 147.024811 95.405563 147.080704 959.111572 149.029388 2703.741211 149.042206 283.830811 150.03746 10170.104492 150.048904 629.494629 152.017426 1467.598511 152.023605 138.652588 152.03302 205.308517 155.044403 55.576546 158.074448 133.836868 160.07666 432.873169 161.072052 143.126831 161.096313 145.442017 163.075912 744.429749 164.016296 1052.585693 164.053818 1735.779541 173.094864 170.332916 178.032883 3190.961426 179.039993 3971.2854 179.068726 153.752533 180.027817 179.766113 191.040176 1338.625488 192.037048 34.895699 192.048035 95931.609375 192.064758 1218.619019 192.450745 87.306664 193.211273 30.194727 193.5905 40.557049 193.715088 35.033138 193.992111 37.846092 194.043793 1796.857544 199.110321 251.58873 205.086609 143.979446 208.043121 71.689461 209.080917 98.042534 215.109421 171.680557 216.109726 121.869507 225.093292 156.395645 228.050781 74.796638 242.063431 278.906738 252.102448 570.161621 255.070114 380.698059 257.086945 148.114288 284.073883 131.67514 285.082214 6239.944824 299.09491 177.246918 314.084412 571.722778 324.10321 131.74176 325.109467 89.745674 326.120697 16627.75 326.143738 187.8367 342.090057 152.568497 342.115753 74194.054688 342.139099 1008.744995 342.653229 48.412418 342.664734 69.894005 342.989868 90.494164 343.107086 101.93692 343.268066 31.646894 343.443268 58.474365 343.570557 69.440239 344.111053 1205.146973 344.629211 29.953932 352.097351 440.787018 353.095856 227.167267 356.093292 1117.049194 370.109467 2501.77002 371.118713 7080.818848 418.146393 465.57843 464.152039 874.997375 END IONS BEGIN IONS TITLE=CCMSLIB00016267546 PEPMASS=336.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=925676-48-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1 INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25) INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267546 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267546 SCANS=3632 20.026428 11.0 25.116171 11.0 27.503368 11.0 34.097485 11.0 34.679565 11.0 45.168091 11.0 52.05262 20.0 53.795006 11.0 54.901905 11.0 95.217186 20.0 100.871147 11.0 104.050652 70.0 114.7584 11.0 120.743401 11.0 129.04628 99.0 130.795288 11.0 131.507568 11.0 147.155777 11.0 150.027527 11.0 163.265625 11.0 168.90036 11.0 180.870468 12.0 208.182999 11.0 215.460938 11.0 221.083176 140.0 225.111084 11.0 239.024979 11.0 248.79686 11.0 252.706482 11.0 255.400101 11.0 258.198853 11.0 267.094574 71.0 268.094818 433.0 269.084991 81.0 270.961273 11.0 274.66571 11.0 297.691315 20.0 308.130157 90.0 319.248169 11.0 336.127136 195.642853 336.143463 61.0 346.160034 11.0 348.994446 11.0 378.854034 11.0 389.443146 11.0 408.033447 11.0 417.10614 11.0 423.23587 20.0 450.199219 20.0 453.109833 11.0 475.717834 11.0 518.027771 11.0 524.093811 11.0 546.593933 20.0 547.622559 11.0 581.882019 11.0 586.452454 11.0 601.456665 11.0 636.908081 11.0 707.008423 11.0 707.292419 11.0 725.959778 11.0 732.355286 20.0 746.826233 11.0 750.143433 11.0 797.835022 11.0 822.583313 20.0 828.81134 11.0 836.061646 11.0 873.919373 11.0 881.606445 11.0 895.934143 20.0 963.309326 11.0 968.151123 11.0 1024.86438 20.0 1043.16687 11.0 1045.989258 11.0 1075.549927 20.0 1092.848511 11.0 1093.11853 11.0 1100.046143 11.0 1186.182861 11.0 1211.206909 11.0 1213.886719 11.0 1233.026367 11.0 1245.322266 11.0 1256.409668 12.0 1290.959473 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267547 PEPMASS=558.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3207 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40) INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267547 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267547 SCANS=3633 67.054482 660.69397 79.054001 291.273651 81.068977 252.826111 84.080582 602.180054 94.065315 152.62709 95.060837 80.974442 96.08065 1753.735229 98.095329 163.611725 105.070465 66.425858 107.074852 84.94873 108.067528 98.831467 108.077316 134.178421 110.096199 1000.737122 111.091461 247.880844 123.09169 1952.099487 123.103195 76.980461 124.075226 73.300522 127.0355 334.239532 135.09198 492.730011 136.106094 91.166733 141.050705 134.542496 153.051331 167.181885 154.045425 163.14917 156.061707 688.659851 168.061752 295.468994 177.049026 133.710464 183.071777 114.129944 205.083466 104.282433 222.108749 1609.412231 222.117279 163.333405 234.107971 851.20636 251.120392 36.337494 251.135666 25047.005859 251.146179 55.113457 251.156082 104.130264 251.245514 22.293718 252.401978 15.175305 252.762512 23.564497 253.133606 65.948181 263.122498 102.116928 263.13559 25142.365234 263.155273 45.188755 279.131256 1610.776367 279.155762 55.727089 280.127655 80.551933 307.125366 7214.985352 375.184937 56.31937 376.176697 82.284668 530.234314 280.68457 532.245178 36.689857 END IONS BEGIN IONS TITLE=CCMSLIB00016267548 PEPMASS=443.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Siratiazem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C(C)C)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3 INCHIAUX=VVZILLNNYUUOIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267548 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267548 SCANS=3634 43.483154 22.198336 44.050533 220.271149 57.057518 79.189247 58.065346 1187.74646 65.038994 59.885693 84.044373 67.817627 86.096825 812.349915 86.106956 120.262177 91.054672 131.009079 97.03846 42.788258 100.111786 1823.891846 109.010574 4946.402832 109.01886 71.749268 109.027176 83.356239 109.064911 964.386658 111.006241 67.93026 117.057365 179.486038 118.060143 163.395264 118.065445 288.038452 118.072487 40.270802 121.065643 1048.022705 124.02243 81.743515 128.049896 96.903198 133.065323 227.666107 136.0224 66.834106 137.059418 5040.005371 137.073517 18.648088 148.023529 129.116211 149.029007 78.365952 150.014053 59.918472 150.028915 154.112991 150.037094 14068.030273 150.050354 176.707611 150.05809 76.505669 150.453308 32.49543 150.836685 17.413881 150.948944 10.737864 151.053436 83.25885 152.033798 248.579102 162.03775 185.116821 163.043381 100.741249 164.016266 131.017624 165.036469 42.174755 166.033646 38.619312 174.036102 233.782562 174.080093 173.804779 177.998749 29.99708 178.031952 39223.707031 178.042084 57.451496 178.047241 156.326813 178.056335 29.234966 178.419647 35.52029 179.043839 112.60952 179.493042 20.571466 179.758026 15.771914 180.027115 695.144775 180.041473 83.43837 191.038559 946.474548 192.047379 220.581741 207.05864 1387.167847 209.076782 122.611977 220.042099 29.114084 234.057312 357.980774 251.115097 64.687103 251.122711 119.529114 295.067535 80.553001 310.090576 2733.758301 310.10965 77.300873 312.081421 43.419403 312.089691 93.872971 312.10498 763.176758 312.114929 30.493832 313.117615 72.299286 328.103516 89.561943 370.109314 710.994751 383.181732 50.448776 443.200226 543.198181 END IONS BEGIN IONS TITLE=CCMSLIB00016267549 PEPMASS=371.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LORCAINIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3 INCHIAUX=XHOJAWVAWFHGHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267549 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267549 SCANS=3635 41.038563 168.682373 42.034279 421.895905 43.054592 241.536148 44.050297 136.893265 53.038784 91.498192 55.032326 21.395206 55.05442 3545.595215 55.064953 25.503166 56.000401 29.819878 56.049664 6348.344238 56.05442 187.197357 56.469521 30.372614 56.793163 19.792051 57.070019 239.577972 58.065426 296.939484 65.038673 379.864044 67.054298 995.856628 67.058472 21.556398 69.057907 185.356186 69.069862 295.119171 70.065033 606.247498 72.080536 763.27533 72.091667 16.555775 82.064941 608.395203 82.081184 14.160198 84.063248 70.399055 84.068787 57.650146 84.080612 13515.75293 84.089912 249.365494 84.794006 27.323732 85.033638 25.83453 85.078545 56.427979 91.026482 58.878452 91.054024 13716.446289 91.063423 129.91861 98.096085 356.315826 110.095131 339.507172 124.114395 123.724907 126.100845 11.209102 126.127808 25147.507812 126.136368 105.93132 126.146828 81.69532 126.229805 12.096257 126.826408 14.071497 127.376381 12.355062 127.718025 12.945899 128.024994 163.414032 166.040512 133.267014 246.066437 146.915115 253.146606 518.352295 255.146667 48.754322 312.11554 251.441666 371.187775 3707.405029 372.051849 22.317244 372.374512 20.606514 END IONS BEGIN IONS TITLE=CCMSLIB00016267550 PEPMASS=308.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AD-5467 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c2OC(C(C)C)C(=S)N(CC(=O)O)c2ccc1 INCHI=InChI=1S/C16H21NO3S/c1-9(2)11-6-5-7-12-15(11)20-14(10(3)4)16(21)17(12)8-13(18)19/h5-7,9-10,14H,8H2,1-4H3,(H,18,19) INCHIAUX=CLDJCRWXLDLJLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267550 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267550 SCANS=3636 65.038673 242.434372 79.054337 84.076515 91.054703 81.196564 99.025696 774.773193 109.102028 30.067928 113.041618 95.450615 119.04837 85.581444 120.041557 15.773483 122.06076 118.233177 127.078758 61.652622 129.070786 45.500183 162.091125 340.5448 164.106445 230.068069 174.091522 105.491722 176.106689 288.741821 188.105713 100.935791 210.115952 67.687721 216.138031 729.309692 220.07988 324.783142 224.036087 63.983543 230.152603 735.817993 260.130341 163.111557 262.125549 271.393402 275.152496 644.792664 END IONS BEGIN IONS TITLE=CCMSLIB00016267551 PEPMASS=328.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Leteprinim potassium [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCn1cnc2c1[nH]cnc2=O)Nc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22) INCHIAUX=JMPOIZCOJJMTHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267551 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267551 SCANS=3637 37.008072 61.681908 42.034534 55.977707 55.017288 240.261627 65.038727 4592.791992 65.044716 152.972305 75.023788 43.10466 77.038307 525.116943 79.054649 346.358826 80.050461 189.239349 81.034607 349.987518 90.034004 243.190445 91.053665 184.427002 92.049545 951.398071 93.033379 768.593201 94.065041 266.384216 103.017868 462.627197 103.05439 550.703918 105.070938 182.251816 106.062813 176.017654 108.04409 5213.722168 108.057388 106.493729 110.033661 240.725754 118.028267 86.042747 118.065201 359.820038 119.036072 330.207703 120.033104 49.361603 120.044212 3942.519775 120.080559 1361.864624 121.028076 2376.320312 121.038528 248.896683 132.042953 37.811714 136.039261 8100.050293 136.054352 57.476727 139.038834 372.016602 146.062103 117.163292 148.075409 227.648285 149.035141 1478.396606 149.046097 36.135288 150.056305 81.016258 162.055771 71.221581 164.034073 9407.498047 164.060043 32.450378 164.070145 507.700562 174.052124 215.678955 191.056976 424.379059 192.065109 5522.358887 192.084824 12.927351 310.081848 10.805609 311.096344 44.928379 END IONS BEGIN IONS TITLE=CCMSLIB00016267552 PEPMASS=427.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Afuresertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncc(Cl)c1-c1c(Cl)sc(C(=O)NC(CN)Cc2cc(F)ccc2)c1 INCHI=InChI=1S/C18H17Cl2FN4OS/c1-25-16(14(19)9-23-25)13-7-15(27-17(13)20)18(26)24-12(8-22)6-10-3-2-4-11(21)5-10/h2-5,7,9,12H,6,8,22H2,1H3,(H,24,26) INCHIAUX=AFJRDFWMXUECEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267552 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267552 SCANS=3638 47.626965 10.349225 104.955292 79.873245 109.045227 526.603027 115.054062 594.30011 133.046143 94.700562 135.060562 2952.748779 135.068359 146.118362 152.014069 100.028992 167.979034 33.076435 186.983536 50.512028 232.967865 79.396782 258.950073 2663.046143 260.945923 617.481689 276.980713 38.314812 410.031403 271.572693 412.023438 57.460735 END IONS BEGIN IONS TITLE=CCMSLIB00016267553 PEPMASS=406.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nebivolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 INCHIAUX=KOHIRBRYDXPAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267553 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267553 SCANS=3639 42.034389 242.158981 43.021038 60.881638 44.049892 5268.321777 44.054935 199.601349 55.018948 102.971497 55.054413 289.659393 56.049072 233.56514 58.065685 450.154236 67.053551 48.200668 68.049294 166.310379 70.065674 117.090309 74.064766 37.392742 77.03904 497.624969 82.065407 210.738785 84.080856 252.620087 86.062004 47.485332 94.066208 155.700073 96.083061 37.498276 97.04538 235.213104 100.076569 87.089684 101.03949 115.492256 103.054169 6000.196289 103.067116 102.726761 103.731567 15.438293 109.044067 1525.439453 109.055283 125.605873 111.063972 105.679131 121.045166 56.72776 123.029236 58.986649 123.060226 11005.28125 123.072495 158.784515 123.085106 36.517799 123.880341 10.88442 124.40007 31.07645 125.039825 1985.788452 133.045029 610.343872 135.060684 139.67778 137.040085 468.653473 139.056442 167.80278 147.060257 110.813583 149.040375 331.801941 149.076996 105.767906 151.05545 14298.033203 151.069534 89.141838 151.075867 38.739746 152.28038 11.134273 159.052933 42.021423 159.061401 83.145752 162.047974 172.359024 165.071167 243.151886 165.086578 85.843277 177.066284 64.627106 177.071594 877.876099 178.064636 161.628906 179.091721 95.412872 195.083099 121.040573 206.098206 312.646698 208.113556 492.163208 212.108398 290.976044 212.121094 55.85796 221.115875 28.380791 224.107773 636.314697 238.123535 501.886932 264.13504 91.260506 282.151062 539.400452 388.172913 800.566956 406.160797 25.805216 406.18222 11865.878906 406.206177 100.214638 407.652832 11.902823 407.881165 13.319558 408.197998 59.873291 END IONS BEGIN IONS TITLE=CCMSLIB00016267554 PEPMASS=428.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nebivolol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 INCHIAUX=KOHIRBRYDXPAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267554 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267554 SCANS=3640 80.801552 10.453691 115.056549 112.434883 133.044769 93.731544 135.059814 240.334274 195.976089 81.683113 258.948181 161.120834 260.948273 215.167847 410.028809 159.167847 661.542358 10.546309 1238.238037 10.546309 END IONS BEGIN IONS TITLE=CCMSLIB00016267555 PEPMASS=477.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1475105 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C1CC1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1 INCHI=InChI=1S/C21H21F5N2O3S/c1-11(12-8-16(22)18(17(23)9-12)28-32(3,30)31)27-19(29)15-10-20(15,2)13-4-6-14(7-5-13)21(24,25)26/h4-9,11,15,28H,10H2,1-3H3,(H,27,29) INCHIAUX=YWBAWSMSIKXKGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267555 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267555 SCANS=3641 38.671749 14.194902 43.018093 155.567719 44.013046 235.624619 44.050404 99.37532 55.053154 146.401535 70.065178 47.322147 77.037918 84.146835 78.985489 400.539276 80.048889 76.689034 82.220741 23.138275 89.038322 85.480934 97.064575 41.30558 98.060112 476.071808 103.053947 97.502617 109.044922 2315.184326 116.049133 738.637268 127.036346 414.252533 129.036804 93.943436 130.046738 246.646332 135.04808 306.044159 136.056046 3015.455811 139.035477 481.303711 141.050537 65.040726 141.070328 158.167236 146.053223 44.35807 150.072418 275.960236 154.045364 212.290543 155.053909 378.496399 156.062027 68923.921875 156.077286 520.856873 156.279541 20.505135 156.408615 41.248871 156.426102 13.178893 156.432938 18.258942 156.733932 11.485128 156.963455 35.634079 157.047913 142.382538 157.055176 163.577225 157.181702 11.517492 157.555664 14.223155 157.616058 25.437531 158.084457 80.384674 159.041153 465.583405 170.076462 486.508392 171.085815 74.898949 179.066727 202.799561 181.082214 500.876404 185.056107 96.332382 199.073654 304.112244 202.080673 75.040421 207.060944 1370.048828 209.056381 69.400078 212.046417 47.773724 224.088608 1946.357056 224.099442 69.979523 227.067017 1075.920532 234.039597 26820.591797 234.056244 47.960068 235.55603 14.213453 235.80162 25.12908 236.034546 460.26059 236.233658 14.213453 244.095581 1415.530884 245.092636 110.822296 245.153732 28.437592 359.132874 49.330833 417.253693 17.24198 948.6828 11.117638 END IONS BEGIN IONS TITLE=CCMSLIB00016267556 PEPMASS=424.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-TM17E18TOR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1 INCHI=InChI=1S/C22H37N3O3S/c1-4-14-24(15-5-6-16-25-17-13-23-12-11-22(25)26)19(2)18-20-7-9-21(10-8-20)29(3,27)28/h7-10,19,23H,4-6,11-18H2,1-3H3 INCHIAUX=LKSVNYOHPRHYSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267556 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267556 SCANS=3642 43.048351 69.9804 44.044693 332.24353 55.050407 811.175781 56.046062 1195.959961 58.061577 4522.020996 58.069946 61.486233 70.062607 2284.950195 70.071838 84.15815 72.078415 1116.877563 72.083824 66.977852 77.036285 166.694626 79.051781 57.720936 84.065567 72.243149 84.078995 1177.254272 84.083336 38.228989 85.0746 12059.504883 85.079689 53.178219 85.085533 225.962738 86.058601 2304.886963 86.070328 125.601547 87.055229 67.396416 95.073631 64.29686 96.079704 777.577087 97.074974 48.191528 98.058983 1567.689819 98.095299 1533.65625 99.020958 22.215757 99.055206 108.608116 99.091736 178.708069 100.074959 1963.785278 105.071304 57.824081 107.048393 5688.916016 107.060219 68.192474 110.094948 133.088028 112.078217 76.429932 112.111145 786.547424 114.126762 3357.799072 114.135925 128.681931 115.12191 149.202164 117.069313 641.735352 118.077141 646.76001 125.107651 315.347961 126.092171 188.719666 127.086685 1564.423462 127.094109 18.565958 127.099182 27.331688 127.122627 3725.826172 128.110962 60.099495 128.11908 54.252903 135.081116 69.255432 140.106705 6155.937012 140.121796 16.399714 140.138794 20.711441 141.099564 17.281231 141.104767 166.103729 167.120514 59.199932 169.031494 774.74353 169.058945 29.140696 169.133438 21122.242188 169.143661 14.95437 169.15033 159.477631 169.186096 14.382539 197.065826 85.297577 211.180527 38.351711 228.208145 1546.664429 256.133026 136.168777 268.137054 60.511612 308.16803 337.901398 310.184662 742.484009 382.215668 20.324465 382.254974 21.884924 395.240112 21.600458 424.24649 28.443115 424.263489 8876.055664 426.274323 25.893797 END IONS BEGIN IONS TITLE=CCMSLIB00016267557 PEPMASS=384.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ceftizoxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22) INCHIAUX=NNULBSISHYWZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267557 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267557 SCANS=3643 44.975029 300.0 70.980415 99.0 85.991623 55.0 95.988586 137.0 96.6437 12.0 97.99015 92.0 98.00415 74.0 98.999931 373.0 99.987244 102.0 99.996666 143.0 101.979095 103.0 101.999397 145.0 125.004662 1460.0 126.000687 85.0 126.016556 100.0 126.996994 99.0 127.020004 171.0 129.01564 88.0 135.022842 76.0 140.025131 67.0 140.999496 161.0 141.010025 84.0 144.87442 11.0 146.500961 11.0 155.014145 83.0 156.022034 293.0 159.332153 11.0 166.034683 109.0 167.210556 35.0 182.025757 164.0 184.018829 92.0 190.891098 11.0 192.883972 11.0 193.017059 74.0 195.014389 77.0 196.039993 101.0 197.052872 81.0 199.008881 71.0 199.992874 559.86438 209.995361 56.0 211.993835 177.0 225.043259 135.0 227.006927 459.0 228.999313 71.0 257.018799 74.0 302.490356 11.0 364.022705 11.0 547.445923 11.0 797.140076 11.0 836.093811 11.0 1173.232422 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267558 PEPMASS=498.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2151155 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1 INCHI=InChI=1S/C27H35N3O4S/c1-35(32,33)26-11-5-21(6-12-26)27(31)30-19-17-29(18-20-30)23-7-9-24(10-8-23)34-25-13-15-28(16-14-25)22-3-2-4-22/h5-12,22,25H,2-4,13-20H2,1H3 INCHIAUX=YLMVVEDAZPUKCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267558 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267558 SCANS=3644 41.032921 156.023819 42.028389 254.351242 44.045261 248.068008 53.034985 191.563019 55.037437 277.085327 55.050629 8182.653809 56.046036 3007.941406 68.046654 1216.74585 69.05452 1334.473022 79.053001 104.655266 82.063271 4720.171875 82.073181 239.440033 84.068237 38.06842 84.079399 23794.552734 84.090652 369.706207 85.097832 220.628143 96.029083 85.679085 96.079597 22658.099609 96.091751 129.849731 96.165146 17.941967 98.095352 4864.01416 110.095734 7366.037109 111.103706 25764.945312 111.113373 57.822437 111.888786 11.143352 120.044708 482.333923 121.029236 80.170639 124.111855 3568.421387 135.068588 979.773132 136.112274 2183.993652 138.127441 12074.830078 148.074905 2920.470703 176.095093 34.597229 183.011703 612.784119 202.123367 100.228668 230.158569 222.821838 231.156387 93.624519 318.070404 80.747505 360.112427 1464.044434 387.136841 139.962326 442.179993 205.55304 444.195709 1640.255615 498.242859 67081.359375 498.268311 957.336304 498.974121 18.918144 500.159546 49.412651 500.628723 27.058033 501.052429 17.344736 501.201691 46.682549 501.639709 24.91468 501.84375 43.539196 502.284454 14.085319 502.340759 28.488089 END IONS BEGIN IONS TITLE=CCMSLIB00016267559 PEPMASS=396.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halofuginone [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2 INCHIAUX=LVASCWIMLIKXLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267559 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267559 SCANS=3645 149.589111 11.0 193.080338 85.0 666.738647 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267560 PEPMASS=295.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SULFAETHOXYPYRIDAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C12H14N4O3S/c1-2-19-12-8-7-11(14-15-12)16-20(17,18)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,16) INCHIAUX=FFJIWWBSBCOKLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267560 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267560 SCANS=3646 39.01722 118.381828 41.019222 118.937935 53.034084 242.055588 54.029877 459.115967 56.046062 226.119553 65.035797 12246.319336 65.045326 148.360107 66.030228 360.284454 67.026215 400.649353 80.011116 41.650902 80.047661 3431.628418 81.05558 77.780113 83.035217 631.497742 84.053841 56.094299 90.031746 87.145195 92.048294 27654.117188 92.060196 180.526718 93.055565 559.849304 94.038322 203.315155 95.021568 137.056625 95.048553 101.634331 96.054474 43.798229 107.059273 105.296196 108.027176 50.60136 108.035339 139.819336 108.043427 19091.298828 108.05471 165.851715 108.879807 42.022575 109.064224 64.44725 110.036385 73.289444 110.05928 271.042542 110.06852 111.997345 111.041969 1023.560059 112.049919 9443.506836 112.060516 236.229202 112.13044 37.821636 124.050919 407.808899 140.081741 4880.61377 156.011307 6626.657227 173.996277 541.893616 201.076233 534.86499 202.029068 396.892914 229.105988 207.669769 295.082397 174.751343 END IONS BEGIN IONS TITLE=CCMSLIB00016267561 PEPMASS=480.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nicardipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267561 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267561 SCANS=3647 42.029312 40.947651 44.044392 110.29705 56.046078 98.56958 58.061691 307.497528 65.03595 207.897263 67.015137 1932.175293 67.020699 70.332375 74.057747 306.758209 77.035927 33.552231 79.051537 60.846703 84.043358 65.407562 90.981041 36.345459 91.009369 32.799911 91.052849 44384.992188 91.065361 341.916931 105.069313 2084.529297 105.076981 51.038555 105.082832 77.839508 111.043259 557.185913 115.05246 40.435638 116.048393 31.207697 129.068863 50.782669 133.049454 55.153748 134.059052 95.300194 146.036499 48.758076 148.111877 10845.728516 148.122177 102.107956 149.124435 48.625343 150.017899 31.118969 150.056885 34.702621 154.041855 59.69812 154.064011 53.092037 158.095871 55.666576 165.078629 686.376343 166.122787 3300.422852 166.132584 39.686253 166.139389 41.613777 168.057892 82.248077 168.08075 129.452454 169.08429 55.299824 170.096786 44.192528 171.106857 197.349747 174.056076 73.083664 176.033417 75.054077 179.072235 57.397125 179.094986 56.579853 180.081177 99.325203 181.087753 146.936127 182.095657 59.722832 183.105576 296.589691 184.077393 35.369701 189.066177 46.842873 193.109985 107.327019 196.075806 163.889618 198.09288 57.840786 199.094238 45.723389 200.034073 86.657585 208.075211 109.288742 209.069901 50.217133 209.083893 246.082047 210.091003 618.066956 211.086792 31.482544 214.085434 37.824703 217.061676 58.148811 226.086349 780.991394 227.081604 51.733692 229.109726 69.424026 236.091415 39.23978 237.078568 102.187607 238.07312 62.482384 239.080856 219.665482 240.103302 132.663666 241.061584 60.925488 241.069992 38.945866 242.084167 94.240097 253.07576 80.133881 254.081589 576.309204 255.073593 92.880127 255.090576 59.480515 256.094543 48.52787 256.102936 71.203621 257.100311 49.913189 257.105194 54.983604 266.070221 50.453838 267.088257 902.231079 269.088623 52.790451 269.10498 2634.790771 269.125793 61.68885 270.0961 48.576756 283.071564 782.667786 285.098297 57.275661 287.105347 34.320572 297.085999 56.850731 298.094635 1371.779541 298.109924 57.40934 313.079163 68.139984 313.087341 39.690434 313.128662 31.891495 313.132477 97.08696 314.081757 35.421604 315.074402 60.558266 315.083557 89.843826 315.097321 34884.28125 315.118927 207.491669 316.087952 46.920097 316.123138 73.77446 317.11499 39.458164 327.096985 36.989925 329.11496 33.776688 331.080872 32.877586 331.089935 96.511925 331.09729 92.160934 332.092255 40.746941 359.123596 8631.904297 359.14325 138.506897 480.215576 74.516838 END IONS BEGIN IONS TITLE=CCMSLIB00016267562 PEPMASS=379.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosarilate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3 INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267562 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267562 SCANS=3648 37.000835 74.812935 38.009129 195.144485 41.03278 2055.753662 41.042057 22.042572 43.049313 494.384369 55.050777 151043.09375 55.059269 7131.13623 55.265717 708.863281 55.438652 14.0 55.834927 53.342609 59.044983 91.713875 78.991669 114.223091 81.068367 3882.437012 81.979378 546.11499 82.957916 135.00737 82.987595 1483.981567 83.054573 34.151863 83.084404 110500.710938 83.09491 2317.44458 83.171997 18.268522 83.748138 53.515759 84.275749 13.809251 85.019722 123.544411 90.992836 589.019653 95.047333 97.406471 95.995003 209.66394 98.98394 614.496521 101.013863 530.116821 105.008919 6735.603027 109.004021 2606.609863 111.034645 503.754791 122.78344 68.3815 123.020119 43916.492188 123.033104 224.140808 124.01635 13.307409 124.051193 206.795334 129.046097 3527.292236 137.036209 2218.4646 137.059814 700.461304 147.05687 11189.5625 151.05159 205.42038 164.883484 64.286125 165.012924 70.957428 165.051483 234.045441 165.067596 71984.023438 165.083191 961.615601 165.440216 116.243553 165.448303 123.957428 165.934204 26.731478 193.098663 10624.032227 193.11644 182.487106 221.130188 1919.325073 221.145355 165.83461 305.069 60.692593 END IONS BEGIN IONS TITLE=CCMSLIB00016267563 PEPMASS=497.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCSCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C INCHI=InChI=1S/C26H34F2O5S/c1-6-34-13-20(31)26-21(32-22(2,3)33-26)11-15-16-10-18(27)17-9-14(29)7-8-23(17,4)25(16,28)19(30)12-24(15,26)5/h7-9,15-16,18-19,21,30H,6,10-13H2,1-5H3 INCHIAUX=YMUYIQMAIVCKOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267563 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267563 SCANS=3649 32.807247 143.0 41.032814 482.166229 43.012257 775.0 43.018463 142.0 44.974632 583.0 46.9902 1522.0 47.092926 124.0 55.0144 1204.0 55.050938 341.0 59.045979 220.0 61.007721 149.0 67.051743 120.0 69.031013 489.0 71.0466 149.0 75.024277 17514.0 75.036125 121.0 77.020813 292.0 77.036545 395.0 79.051727 602.0 81.067345 792.0 83.011635 114.0 83.046471 622.0 85.063423 215.0 89.043007 310.0 91.052483 513.0 93.069206 858.0 95.048721 664.0 95.082031 280.950012 97.028412 132.0 97.06472 220.0 99.044006 170.0 99.059639 113.0 101.042274 158.0 103.05217 352.0 103.057304 182.0 105.068771 1659.0 105.079353 145.0 107.084877 455.0 109.044159 243.0 109.063522 670.0 115.017113 115.0 115.053535 181.0 117.040512 209.0 117.069511 548.0 119.084717 669.0 121.064026 9270.28418 123.042046 343.0 125.059021 290.0 127.036835 217.0 129.000107 155.0 129.069672 571.0 131.085876 233.0 132.055389 130.0 133.063797 434.0 133.102478 117.0 135.059341 295.0 135.080215 1972.0 137.059906 130.0 137.075897 1343.0 139.054062 1468.293213 141.055939 208.0 143.086868 397.0 144.056549 155.0 145.064575 1096.0 147.078827 794.0 149.075546 469.0 151.05452 118.0 153.069275 166.0 157.063126 207.0 159.080963 742.15332 160.065567 167.0 161.097031 141.0 163.054993 132.0 165.072754 342.0 169.100571 162.0 170.070038 315.0 171.079254 797.0 173.095139 273.796478 173.102524 125.0 175.089874 116.0 177.070419 156.0 180.089966 99.0 182.078766 145.0 184.080627 105.0 184.087021 124.0 185.061798 641.063477 187.075623 280.0 191.087021 244.0 193.100311 294.0 196.089661 223.0 197.091766 256.0 199.109497 177.0 205.06575 670.623901 205.09903 184.0 208.088425 286.0 211.110092 468.0 211.120407 220.0 213.095215 102.0 213.127304 137.0 215.087616 138.0 221.093552 187.0 222.104828 210.0 223.112701 481.024017 226.078186 104.0 229.072998 117.0 229.08725 126.0 230.109695 149.0 235.110199 280.0 237.088898 381.0 239.105011 522.0 241.134659 141.0 243.123489 218.0 245.13382 123.0 247.117325 114.0 248.120422 309.0 251.101791 124.0 251.145752 554.806458 253.125488 258.88501 257.095276 213.0 259.109009 168.0 259.115021 154.0 261.124481 273.566254 262.09903 235.0 273.129974 326.358063 274.124207 165.0 277.125 147.0 278.130005 265.0 279.137024 306.0 281.131317 365.0 283.150391 115.0 285.104187 119.0 286.092529 275.0 291.138763 884.0 298.1539 170.0 300.152893 200.0 301.124542 207.0 312.129303 128.0 319.133026 391.0 319.146912 172.0 321.111206 116.0 321.128082 207.0 337.14328 132.0 339.138336 275.0 341.157898 131.0 381.148071 123.0 401.159119 203.0 419.169342 173.0 421.165192 182.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267564 PEPMASS=454.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OPC-51803 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21 INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31) INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267564 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267564 SCANS=3650 105.055199 130.736206 116.047081 63.704136 116.061974 67.401657 117.057304 519.136353 117.068863 272.562744 125.014824 336.146088 126.009476 120.760391 128.061188 107.016602 130.06604 98.672684 138.009689 708.081299 139.030136 46.030148 144.080093 752.289612 146.0952 438.06134 166.004318 89.043671 180.057678 3024.548828 182.053268 263.625458 188.107422 269.303741 207.784409 68.055374 207.864136 13.516037 207.911209 79.523369 207.945175 37.573078 208.037659 246.918961 208.05246 73670.367188 208.069763 856.342773 208.334198 31.857952 208.361603 31.154741 208.472107 41.802223 208.481247 65.695221 208.874466 21.128422 209.046478 256.269257 209.397217 53.429264 209.51767 10.094848 209.840622 15.980229 209.916595 28.420227 209.938461 46.468174 210.039108 174.740189 210.049301 9564.694336 382.900085 74.742348 394.169861 65.502144 END IONS BEGIN IONS TITLE=CCMSLIB00016267565 PEPMASS=314.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Irdabisant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCCN1CCCOc1ccc(-c2n[nH]c(=O)cc2)cc1 INCHI=InChI=1S/C18H23N3O2/c1-14-4-2-11-21(14)12-3-13-23-16-7-5-15(6-8-16)17-9-10-18(22)20-19-17/h5-10,14H,2-4,11-13H2,1H3,(H,20,22) INCHIAUX=XUKROCVZGZNGSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267565 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267565 SCANS=3651 38.01622 130.747116 39.023788 585.225586 41.039112 1965.066772 42.034199 1904.452637 43.054874 338.958588 44.049816 5136.714844 56.049438 2611.761719 58.06514 723.820984 67.054291 1584.463013 69.069901 9061.87207 69.081764 129.227722 70.065216 10031.574219 71.062027 140.771835 72.080505 1187.484131 77.038185 544.360046 79.054115 95.361778 81.070511 232.573929 82.065048 161.248535 84.046906 18.912928 84.080681 30796.482422 84.092926 91.305145 84.874054 31.785128 85.077194 122.843658 86.096916 759.695984 89.038445 387.049774 91.040009 81.828178 92.047905 89.838173 93.056023 112.940102 95.050873 102.923271 96.081123 302.46582 98.083641 25.485731 98.096375 40755.832031 98.108238 530.151672 98.189224 13.206579 103.054985 570.089844 105.069679 171.117325 109.051262 109.241562 110.061249 77.304802 112.112259 10919.889648 112.131538 63.346458 115.055229 338.929016 116.049225 802.875305 118.064941 327.991974 120.044327 122.269714 124.112099 42.10025 126.127686 14484.222656 126.135429 29.320715 127.124817 197.520493 128.049332 426.454071 131.060028 126.214272 131.067215 95.168121 134.046631 114.850113 142.051041 251.831177 145.075439 286.290863 146.058868 254.887558 149.083023 62.594692 159.054443 130.385178 160.061966 235.558151 160.07579 198.749084 171.055099 1603.260376 173.071457 1134.618042 173.080124 27.934092 187.047546 101.498299 188.058487 180.409851 189.066513 1718.670532 197.067032 49.236481 200.060333 147.169601 201.066208 2477.80127 215.081253 1474.930176 229.096924 2606.199463 246.123703 508.541016 314.123962 57.452915 314.186157 13265.995117 314.199097 135.305939 END IONS BEGIN IONS TITLE=CCMSLIB00016267566 PEPMASS=272.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Subathizone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1ccc(C=NNC(N)=S)cc1 INCHI=InChI=1S/C10H13N3O2S2/c1-2-17(14,15)9-5-3-8(4-6-9)7-12-13-10(11)16/h3-7H,2H2,1H3,(H3,11,13,16) INCHIAUX=VUSKMERTTCJJPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267566 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267566 SCANS=3652 43.029251 86.198784 43.032719 61.421207 47.99081 58.833412 59.989666 137.545013 65.038582 701.647705 68.97934 44.350086 75.001892 244.723816 76.030472 262.433685 77.038879 573.692932 79.054115 129.777283 81.057396 43.465256 85.01104 177.842026 91.041779 171.692825 91.054451 290.377563 92.025551 202.52002 93.056931 860.213501 94.040466 70.484734 94.995171 243.503525 95.04882 209.957916 103.041672 876.814514 104.055199 51.458309 105.034195 130.24733 105.057465 1406.612183 107.013428 84.862381 113.004913 310.788605 113.010971 50.365601 119.058723 69.092598 120.044266 440.119965 121.052132 641.053162 122.989784 334.889038 123.997566 356.984589 138.986115 110.117088 141.001129 442.879791 150.001083 40.499187 161.015213 39.705776 162.023392 142.160492 168.012634 436.359528 169.031479 160.97493 170.024918 167.458664 178.021194 50.104931 187.041367 75.933197 196.042526 1109.133545 197.033951 118.957687 197.048599 57.017792 197.055328 50.041893 198.057709 489.267365 226.993607 84.683876 227.002823 56.050903 255.026245 159.830322 END IONS BEGIN IONS TITLE=CCMSLIB00016267567 PEPMASS=494.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GBB-200061 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1 INCHI=InChI=1S/C24H39N5O4S/c1-24(2,3)21(23(32)28-11-9-27(10-12-28)16-20-25-8-13-34-20)26-22(31)19(15-29(33)17-30)14-18-6-4-5-7-18/h8,13,17-19,21,33H,4-7,9-12,14-16H2,1-3H3,(H,26,31) INCHIAUX=BHDLTTMCLJUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267567 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267567 SCANS=3653 86.096512 4572.648438 99.09198 2365.958496 198.112717 738.355042 222.186966 381.721405 END IONS BEGIN IONS TITLE=CCMSLIB00016267568 PEPMASS=457.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BGB-102 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2cc3c(ncnc3c1)Nc1c(ccc(Br)c1)CN(C)CCCCCO2 INCHI=InChI=1S/C22H25BrN4O2/c1-27-8-4-3-5-9-29-21-11-17-19(12-20(21)28-2)24-14-25-22(17)26-18-10-16(23)7-6-15(18)13-27/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,25,26) INCHIAUX=JXDYOSVKVSQGJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267568 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267568 SCANS=3654 100.111992 634.125488 114.127533 108.63752 342.995422 226.085052 358.017273 4041.498291 360.016022 2503.88501 457.12265 134.901352 459.124542 136.425262 END IONS BEGIN IONS TITLE=CCMSLIB00016267569 PEPMASS=328.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS005066242 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC(Sc1cccc2ccccc12)c1cccs1 INCHI=InChI=1S/C19H21NS2/c1-20(2)13-12-19(18-11-6-14-21-18)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,19H,12-13H2,1-2H3 INCHIAUX=BOHVAPQWBURUOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267569 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267569 SCANS=3655 29.384377 59.043102 42.034107 432.677826 44.049294 125.163216 44.980129 371.291229 56.049679 465.190857 58.004986 67.522118 58.032028 22.231197 58.047569 106.831413 58.053722 36.162254 58.065361 44451.78125 58.07386 779.38092 58.286797 97.172684 58.291534 54.146782 58.631618 10.892121 58.722897 15.235115 58.761135 15.183726 59.063538 85.983658 59.185772 22.446173 59.690895 16.04718 70.065338 390.657776 71.073441 723.167175 78.047539 139.999664 79.054199 283.348816 84.080322 846.767822 91.054855 279.787109 96.002602 38.726654 97.010498 419.001343 123.026161 1520.550171 123.03463 105.390442 129.069473 313.551666 169.091156 150.391739 173.041168 565.561096 END IONS BEGIN IONS TITLE=CCMSLIB00016267570 PEPMASS=302.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DIHYDROCODEINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2OC3C(O)CCC4C5Cc(c2C43CCN5C)cc1 INCHI=InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3 INCHIAUX=RBOXVHNMENFORY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267570 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267570 SCANS=3656 44.049892 891.103943 55.017277 476.21814 55.053402 83.205307 57.034058 129.635956 67.053795 133.878052 69.03334 105.519249 77.037521 190.49231 79.053322 165.063934 81.033203 79.837967 82.066956 59.938164 83.049706 90.713898 91.054413 206.769745 96.0812 106.36924 103.05471 245.620575 115.054291 635.699097 117.07132 80.878036 121.06369 219.266632 127.054535 121.956711 128.062241 1151.144897 129.062897 74.955338 130.063675 40.941345 130.077576 167.657516 131.049225 261.743042 132.060699 78.702896 137.059784 1098.744263 141.070404 1912.634766 143.0504 134.234024 143.085327 197.982803 144.058182 276.840454 146.036636 95.932098 147.079178 92.793571 151.055115 110.119438 151.07457 58.27359 152.062454 352.227325 153.063736 85.773323 153.070694 748.361389 155.051575 152.800262 155.08667 587.463257 156.056702 424.413422 158.071808 1279.406372 161.060028 1216.232056 161.097366 165.839722 163.076248 204.925812 165.062637 127.44722 165.070374 1146.630859 167.086487 392.317993 168.060898 78.958153 169.066086 276.792206 169.076401 96.362114 171.040833 130.992645 171.07991 2713.639404 172.051254 185.854248 173.096756 883.472473 175.075272 466.038971 177.069641 171.585968 177.088547 36.737923 181.065353 429.19165 181.101379 85.478233 183.043625 45.173695 183.080902 1357.118408 185.058304 193.283966 185.094955 547.240051 187.07576 505.484436 189.091751 1090.988525 193.063675 128.24057 193.102844 41.583073 194.072678 59.163445 195.080582 1615.728271 195.09613 61.714279 196.07933 124.893074 198.065308 237.509598 199.074966 5946.129883 199.110062 432.551086 199.976303 22.07494 201.091507 3101.038086 201.101303 106.925713 209.097366 245.891556 211.073761 294.556 213.090805 841.858887 214.498566 25.097374 215.106567 231.772369 217.123215 919.632874 218.115845 93.863617 221.097031 178.991821 225.089951 594.391479 227.106262 2567.521729 241.121719 191.728485 243.101852 1165.245605 245.116974 3949.649658 253.123428 104.208054 254.125214 77.274483 269.140533 183.627548 271.132996 78.914719 274.144714 200.62384 284.163635 550.24292 302.174652 26640.660156 302.195892 201.44278 302.219574 35.620266 302.325256 45.347424 303.340057 24.615454 304.012543 44.440441 END IONS BEGIN IONS TITLE=CCMSLIB00016267571 PEPMASS=285.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Siguazodan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C(NC#N)Nc1ccc(C2=NNC(=O)CC2C)cc1 INCHI=InChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18) INCHIAUX=NUHPODZZKHQQET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267571 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267571 SCANS=3657 55.030075 299.761871 56.050274 217.903458 57.044689 334.808746 77.0383 112.626762 82.039864 2797.335938 82.050262 61.816967 90.033371 512.125061 90.040237 56.912807 91.054985 323.412415 92.049644 382.503235 102.046593 72.008224 106.064331 176.906265 115.053894 712.121094 118.062164 193.978867 120.080467 279.950592 128.049377 612.340698 130.06456 185.086868 132.063431 103.347702 132.081451 54.47208 134.072479 135.061722 143.060898 97.382759 143.072845 326.994354 144.056137 202.290878 145.07515 483.816498 156.055206 368.221619 158.082809 116.75679 159.092407 272.757019 169.075851 89.534813 170.070297 270.664459 174.088547 581.052612 183.066483 146.299042 187.085693 137.009552 199.097534 1284.695923 200.093781 717.100586 201.113922 186.595352 202.097549 304.983734 204.113235 574.234741 209.081497 130.444138 211.099976 66.007713 212.114594 19.727625 213.0784 138.846558 213.112457 201.301605 225.110275 188.547394 227.128784 144.257019 228.101181 901.443848 228.109116 84.467445 229.142868 81.791473 238.073349 90.536987 241.106903 118.972458 241.11911 556.009033 243.124405 2260.518799 244.120529 163.454269 252.087585 170.529129 254.103607 2320.432129 268.118347 269.453827 269.114288 2904.893555 285.145538 1109.202637 END IONS BEGIN IONS TITLE=CCMSLIB00016267572 PEPMASS=413.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=capmatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1 INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31) INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267572 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267572 SCANS=3658 79.028976 85.421555 106.039612 1101.726562 107.029739 60.502438 115.053162 38.776955 121.032104 54.923637 129.057541 115.524315 130.066971 162.707977 134.041306 61.190586 142.064682 2697.753174 142.076233 58.368511 143.072632 3497.232178 154.065292 421.905426 160.039215 60.841717 162.031219 54.236443 163.068466 73.821541 166.064667 1946.509521 167.059372 93.701752 167.072906 2218.281494 168.067017 428.480591 169.065781 88.378128 169.076248 1022.468384 181.07666 1264.331299 187.03006 231.740601 193.064529 99.044907 206.07106 153.410629 207.078842 344.688263 208.086136 1109.006714 208.095337 25.215549 214.040939 200.162857 235.097778 406.7659 239.090454 27.383802 307.094788 21.271957 327.106018 189.576157 334.109528 59.126373 354.11554 3846.397949 355.102844 382.70401 368.131805 37.062134 382.109863 25135.466797 382.134308 183.966476 382.150635 31.879324 382.284973 11.645498 383.175262 37.599598 383.905243 11.18862 386.137848 556.122131 395.127106 54.294258 395.141907 731.8255 400.115387 125.067749 413.152069 9194.287109 413.170898 49.411751 419.193481 34.617813 END IONS BEGIN IONS TITLE=CCMSLIB00016267573 PEPMASS=407.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=carvedilol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12 INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3 INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267573 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267573 SCANS=3659 40.018154 75.729332 42.034031 455.149078 42.039753 20.696653 43.018509 175.464478 43.05508 64.667694 44.049713 698.461182 45.033272 42.045116 53.038345 108.475883 54.033684 64.762566 55.018833 33.082535 55.054214 414.834473 56.049629 8602.927734 56.05825 125.623421 57.03368 112.647263 58.065411 466.402618 65.037865 146.197861 67.041405 107.039688 67.054153 31.342342 68.049339 941.078308 70.065125 564.188232 71.04937 97.508186 72.043793 75.680611 72.08094 418.000366 74.059456 302.063965 77.038979 558.746826 77.050507 20.989325 80.023796 45.932674 80.049553 102.253403 80.054886 17.529642 80.06134 56.402428 81.033943 30.815611 82.065224 1642.341431 82.074066 98.452293 84.080391 992.753784 86.060188 693.78064 91.053894 623.021423 93.033752 390.070404 93.069702 213.326004 95.037666 49.432858 95.048882 1497.01416 95.056793 74.427162 97.064819 20.136385 100.05864 108.41787 100.075562 11523.353516 100.086792 88.828018 100.096199 33.731483 100.12706 17.459766 101.074142 74.147041 101.085083 98.586113 103.054619 92.510719 105.045105 35.45089 107.047615 47.940868 108.057663 74.294769 109.027794 50.268059 110.036583 43.287872 111.042053 62.988815 116.048271 29.198093 119.048454 280.94458 121.028107 237.275192 121.065186 349.590149 123.043983 922.583862 123.079544 69.550797 125.06147 59.85445 129.069702 48.299835 130.065964 111.926491 135.082031 51.57629 136.052307 298.196655 148.074112 47.822983 149.059525 104.282364 151.075104 979.585693 151.093719 23.274174 154.06572 266.861816 156.080231 462.49823 157.063553 41.072693 165.067154 40.702984 166.059814 56.833378 166.06546 241.169022 166.086502 47.741516 167.087173 143.032471 168.080612 706.832092 176.068924 43.573822 180.079895 208.420471 180.101624 2100.737793 181.111084 67.519707 182.05983 166.251389 182.096191 163.822449 183.067703 1079.290771 184.074905 1644.47998 189.089081 72.033958 192.079971 170.863373 194.073456 82.988251 194.096313 2246.249268 194.112869 63.200424 194.122055 46.981632 195.09227 25.401937 196.075485 1167.213013 204.080612 138.524643 206.117691 1738.267944 207.06958 99.947098 208.133804 223.647064 210.090652 872.865723 210.12883 46.373562 219.101334 29.266922 220.11145 66.213303 221.082962 75.600296 222.09108 5657.044434 222.112061 27.269163 224.090607 42.505589 224.110168 103.944107 224.12796 5392.789062 224.145462 36.015285 225.124588 33.129829 225.145691 47.671741 236.106567 161.929642 236.116302 51.530632 239.117706 54.971325 240.10585 97.348175 247.122223 175.566422 248.105911 27.304417 254.117859 54.988995 255.118347 56.052746 256.12088 28.720444 265.133606 31.526192 266.117859 88.733429 283.143921 2912.003906 285.142181 25.955635 407.19635 2038.689697 407.274353 30.37191 408.193848 97.595215 END IONS BEGIN IONS TITLE=CCMSLIB00016267574 PEPMASS=382.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=934282-55-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1nnc(-c2ccncc2)n1C)c1noc(-c2cc(Cl)ccc2)c1 INCHI=InChI=1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3 INCHIAUX=SXWHYTICXCLKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267574 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267574 SCANS=3660 51.023521 95.482101 53.038113 72.173225 54.034336 175.877914 55.020935 42.480637 58.029057 112.727707 65.038498 63.37867 68.049461 25.329901 78.033241 351.578217 78.036674 80.888779 79.041603 2366.205566 79.05175 32.685482 85.039536 65.046028 89.037987 64.086693 92.049339 117.94149 93.044395 408.010651 93.057556 725.318481 104.050102 72.161125 105.044556 11224.93457 105.05452 168.08046 105.600525 16.068199 105.992805 12.404825 106.040062 85.066772 106.05722 97.531326 106.063965 86.698036 107.059433 338.176483 115.053139 72.238846 116.062027 227.178085 117.042793 82.596992 117.056801 132.200058 119.048615 175.981659 119.060509 195.023438 120.055695 7979.621582 120.068024 555.185425 121.039536 92.339653 121.051788 157.363602 125.015427 46.050945 134.049438 149.928894 134.071228 2725.091797 135.084625 81.053085 138.992966 51.15583 142.065918 46.264042 143.072144 48.406178 146.069412 56.642456 147.077499 105.290123 151.029709 121.899567 162.054001 1438.817139 162.071564 43.953671 163.050186 88.583336 170.059494 45.503853 176.068283 128.403809 177.076797 25486.316406 177.998535 28.112377 178.031769 14.407154 178.090775 64.154655 178.230392 12.621569 178.260559 30.77132 178.905624 12.349047 189.076614 442.047485 203.092545 109.571289 206.035599 218.628906 208.035522 62.409393 382.107849 225.463638 384.099152 43.247982 END IONS BEGIN IONS TITLE=CCMSLIB00016267575 PEPMASS=344.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bromopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC INCHI=InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19) INCHIAUX=GIYAQDDTCWHPPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267575 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267575 SCANS=3661 44.049397 265.556183 45.034225 311.4422 63.021893 192.231094 63.53624 20.516186 66.046997 217.291214 72.081535 323.850525 78.033318 205.958374 90.033875 2403.492188 91.040161 411.567719 93.056541 1407.101562 100.111954 1200.64856 108.043037 107.09861 121.051674 1299.751953 148.062912 1434.157349 149.048233 118.266594 156.950134 919.141052 169.958984 1640.493286 171.958603 237.514694 171.964722 116.48381 171.976654 294.771912 184.946777 1827.864624 187.968979 220.314255 189.970078 126.479187 194.955292 86.403702 197.956238 149.243469 199.970078 601.154297 211.957489 685.683167 212.941727 749.732483 213.957321 109.071213 226.981415 3974.196045 226.998535 60.878265 227.965424 20280.742188 228.92572 37.18335 228.980576 1041.287598 229.96312 4869.123047 255.9841 2676.384766 257.982208 967.155151 271.007568 44479.53125 271.026733 552.841125 271.989044 30.986126 272.215485 19.694912 272.879242 61.520809 273.005554 9411.964844 344.096375 424.838959 END IONS BEGIN IONS TITLE=CCMSLIB00016267576 PEPMASS=573.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Letermovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1 INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39) INCHIAUX=FWYSMLBETOMXAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267576 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267576 SCANS=3662 44.049412 123.017899 56.049141 305.140472 68.049103 146.376633 70.064438 128.042007 77.038422 192.396164 79.054344 101.749313 92.024612 71.537117 94.040077 30.896524 103.05394 27.867605 105.054649 44.549728 105.068863 61.655361 106.064781 57.834 107.048836 432.705963 107.05703 35.728321 107.072151 109.380699 108.05677 195.983932 116.051323 83.612152 118.065117 127.018608 119.072174 578.164856 120.043045 42.852928 121.063904 49.656033 122.05352 27.477728 123.068962 52.522701 124.053802 54.789406 124.075829 80.398071 125.059357 41.665104 130.065903 40.6875 131.073608 41.094437 133.045456 36.209492 133.052872 56.962479 133.089615 52.448238 134.059631 1652.018921 134.06871 58.063572 135.045929 50.854984 135.058746 49.270031 135.071945 34.742611 135.07811 60.829784 136.055801 102.551872 136.075043 675.855103 136.082947 78.693878 144.055801 27.671068 145.088226 82.718544 146.040009 379.549011 146.059708 168.219727 147.069458 49.854683 148.055679 268.076141 148.069839 87.39315 148.076675 213.297668 149.051315 97.827782 149.083405 61.360023 150.071289 104.993797 150.091339 2199.325439 160.075226 90.034088 161.083282 146.358139 162.070755 161.453598 162.090775 517.439331 163.057083 40.861053 163.085876 91.201271 164.046997 39.628345 164.052353 171.992828 164.10437 63.373909 166.06601 39.322868 174.091461 259.007812 175.082565 28.299725 176.062256 269.395172 176.072968 38.463722 176.107315 2090.316406 177.096191 29.020844 177.102524 292.438995 188.061737 61.064823 189.083084 183.277176 189.098999 68.849182 189.103516 31.476885 190.065063 171.156357 190.077576 1581.788696 190.109421 85.183105 191.117859 668.338745 192.12793 32.274971 193.13356 1449.52478 202.048706 80.116524 216.093582 451.641357 233.071182 26.785206 312.149384 67.482536 312.156738 50.014786 313.154083 32.807922 321.060852 46.788559 322.073792 75.136215 323.078125 28.679455 336.080475 26.396713 337.096466 1117.614258 337.115753 44.930637 338.103485 129.230179 338.168549 27.541121 339.075226 32.33456 343.070679 54.564426 350.065033 31.593702 350.088654 34.37035 352.097229 32.618122 352.107635 187.759689 363.098175 45.4725 364.106232 407.973206 364.110443 29.013977 365.10965 60.035397 365.115143 568.81665 366.113922 36.882561 373.101471 77.990555 382.088318 42.382065 382.155701 189.015656 383.102173 33.544441 390.116486 29.013466 390.122986 30.886625 390.132507 35.829945 391.130402 46.75774 392.144104 36.205021 392.153809 65.162956 392.16037 258.973145 393.166321 33.193336 396.096863 83.759262 398.110809 141.894913 398.115845 108.344131 410.109741 54.884903 424.112457 60.598751 424.128296 7420.324219 424.152283 28.897356 450.143707 2093.290771 450.176025 29.781223 513.190857 698.780518 514.189331 138.665939 571.191711 29.45635 573.179871 69.959511 573.189514 122.367889 573.212341 18643.423828 573.239502 117.331154 573.246643 36.660225 574.149536 35.779518 574.244934 35.20034 END IONS BEGIN IONS TITLE=CCMSLIB00016267577 PEPMASS=362.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEVOFLOXACIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=GSDSWSVVBLHKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267577 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267577 SCANS=3663 36.850605 79.903526 41.039009 182.101669 41.202301 40.643669 42.033905 1033.767334 43.011261 57.938377 44.049393 156.25354 45.742531 57.488316 56.049713 444.47287 58.064785 5237.512207 65.038681 144.855362 68.048866 223.80571 69.069588 128.013611 70.065132 2909.573975 72.080734 1563.84082 82.064781 595.417969 84.079712 1121.768555 95.029289 121.9086 99.090813 83.415932 110.039459 44.363861 116.047173 91.30954 116.061554 57.40205 118.064178 104.119461 122.039864 1021.134766 125.089218 46.266716 132.0457 234.941574 134.039139 87.854294 136.056015 244.409912 137.04924 99.222778 138.03157 65.011353 146.050644 64.893303 146.059265 197.005402 147.046982 111.603828 148.057983 152.208847 150.034286 909.664185 152.05397 52.982635 158.021774 251.067078 158.076614 83.131874 158.613235 43.448505 160.057571 234.454117 165.045303 245.295883 171.056274 591.357422 173.073624 76.124107 175.067062 85.243393 177.046829 30.344109 177.057449 40.461349 177.080276 69.796021 178.029922 722.418091 178.042984 50.199436 178.053482 54.733936 179.037781 1699.773926 179.062958 72.641655 179.06926 66.971146 185.033386 94.009911 187.069504 117.00946 188.051941 597.266296 191.039352 130.444183 191.061203 273.185394 192.047165 530.732788 193.039658 891.750671 194.062073 374.330872 199.050613 336.733765 202.065186 181.834595 203.039062 213.727768 203.058243 157.623108 204.046387 309.075348 204.072067 133.781372 205.040131 1323.214966 205.076965 1007.300903 206.038528 83.313187 206.050308 248.881149 207.056976 498.349823 213.066376 184.565948 215.064514 38.93692 215.076172 103.474129 217.040817 89.633797 218.047379 162.156036 219.056931 1947.229248 219.068848 323.924652 220.0802 91.801102 221.072662 2923.318848 222.083801 61.652035 222.840332 26.047094 224.073105 95.366554 231.091644 262.219177 232.077362 194.971802 233.072144 1096.616943 233.086746 214.415298 235.083984 413.730896 239.081879 89.965813 241.097733 320.474609 243.095154 93.526176 244.072708 109.867203 245.072113 218.26207 246.07695 46.875099 246.091171 26.947723 247.08815 1690.307251 255.099014 138.977341 255.115051 116.021446 256.10614 113.461243 256.118835 91.301704 260.082153 62.33173 260.860321 38.585712 261.060455 56.528175 261.103638 46619.8125 261.124084 302.348877 261.581238 31.117901 262.079865 37.564026 262.550842 31.867826 268.110046 137.547882 269.115723 65.959435 270.124237 643.959595 273.103088 912.51825 275.120392 424.911377 287.080841 46.566101 289.13092 122.225021 298.153931 640.188965 301.12146 538.199097 316.14624 3482.110352 318.161102 24422.193359 318.186707 91.016869 318.210297 29.201059 362.151703 865.246094 362.171722 70.308342 END IONS BEGIN IONS TITLE=CCMSLIB00016267578 PEPMASS=414.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halofuginone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2 INCHIAUX=LVASCWIMLIKXLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267578 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267578 SCANS=3664 55.018024 147.307922 67.041397 871.082825 72.043304 396.617462 79.054298 100.000084 80.049629 373.694489 82.064537 3599.625244 95.048775 784.612244 95.085861 82.768715 96.079826 634.234741 100.075554 20600.166016 100.089508 32.922314 110.096046 1994.628784 120.080727 6458.134277 121.064835 4732.319336 138.091187 4571.030273 235.099762 97.615601 270.92572 279.273621 300.919403 75.384644 354.106262 29.076153 354.116638 157.154648 382.109436 526.308594 413.153717 105.92215 413.173981 60.00008 1155.591553 10.84616 END IONS BEGIN IONS TITLE=CCMSLIB00016267579 PEPMASS=452.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL130617 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1 INCHI=InChI=1S/C25H29N3O5/c1-2-32-23(29)14-17-13-20-15-21(7-8-22(20)33-16-17)27-25(30)19-5-3-18(4-6-19)24(26)28-9-11-31-12-10-28/h3-8,15,17,26H,2,9-14,16H2,1H3,(H,27,30) INCHIAUX=LKMZVCXVGWBLDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267579 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267579 SCANS=3665 41.0382 80.088631 42.033802 416.511383 43.054535 39.141361 44.049484 1114.976196 45.033298 229.104202 55.017765 351.086365 55.041599 104.42675 58.067013 87.294777 67.053726 37.797241 68.049988 82.965126 70.064537 5748.525879 70.070793 101.359329 72.043037 99.307549 79.059052 47.329468 81.033798 193.50322 85.027847 58.915051 86.05986 686.117493 86.07692 12.090213 88.075241 9618.011719 88.084618 118.836739 89.071823 66.960281 95.048882 43.868565 102.033836 367.981873 104.050018 91.134094 105.034065 29.29822 107.050537 125.289856 107.056404 54.469212 117.069069 118.3246 118.062981 80.454483 123.043335 200.646393 127.054047 113.653564 130.028488 7054.67627 130.037628 346.537659 131.04921 122.830742 132.047379 267.008759 144.055084 86.014786 144.072754 42.456993 145.064972 1355.405029 145.072311 50.12973 146.058853 392.06369 146.08606 37.267654 147.044998 46.340481 160.075378 217.475998 161.083664 88.876328 163.077423 124.943817 164.078888 43.634708 172.039017 41.168251 173.072021 96.256882 174.054413 62.616302 189.100204 39.898426 190.11113 573.567566 218.101852 48.163368 251.082169 105.173119 252.085159 30.986895 275.079163 63.404045 277.09613 39.34911 291.112366 472.689056 298.413544 47.578167 301.096954 35.609951 319.107269 965.441895 338.151215 782.408569 406.173584 97.181976 406.178558 677.350586 407.187042 11.005247 424.18808 3817.792236 424.220123 14.391533 426.2005 28.220787 451.562531 36.72348 451.756958 15.600041 451.768585 17.910856 452.162018 11.099873 452.194794 68.940529 452.218262 46984.199219 452.243286 327.913635 452.585602 11.776274 452.837402 17.700396 452.998657 16.11611 453.144165 38.147087 453.254639 22.276279 453.386017 17.585403 453.400452 43.517178 453.758728 63.806892 453.804016 15.445207 453.949799 18.176432 453.99054 14.05671 454.403137 23.53977 454.438721 16.571182 454.485138 20.565123 455.407745 16.285522 END IONS BEGIN IONS TITLE=CCMSLIB00016267580 PEPMASS=401.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zuclopenthixol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2 INCHIAUX=WFPIAZLQTJBIFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267580 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267580 SCANS=3666 42.033241 325.201782 45.034481 256.279114 55.279285 10.596741 56.048923 535.740845 58.065277 349.631104 67.053543 85.46637 68.0495 559.718811 70.064835 1487.574829 74.059479 145.126221 82.065269 1372.973633 84.081047 701.522949 88.075455 532.97998 94.064827 310.884857 96.080376 714.307556 97.075615 4183.986328 98.057915 169.328003 98.09568 92.340149 100.075249 4369.54248 108.084 80.240295 110.09613 178.246521 111.091652 548.918213 113.082802 56.545776 122.091644 83.454224 124.098694 358.0 127.08593 345.920593 128.062973 185.289185 128.094498 2331.628418 139.122238 2363.468994 141.09993 363.230225 149.010605 88.223999 152.131241 291.293335 157.132202 156.368591 169.132385 188.568298 202.077896 74.676147 203.085297 243.073486 210.049652 147.246521 221.041779 1088.947021 231.003159 2067.714355 232.999573 358.629883 234.048447 217.965332 235.057938 885.697205 236.064468 1419.438232 238.057037 639.720276 245.019928 247.281189 256.010986 211.138367 269.01767 36.323853 271.033539 4188.682617 273.030273 263.983704 273.048706 1985.308716 275.043915 206.655701 302.078033 82.871704 314.073029 46.293335 328.094055 445.014648 356.109283 1917.75708 401.144623 5282.457031 401.164368 62.307556 END IONS BEGIN IONS TITLE=CCMSLIB00016267581 PEPMASS=451.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUTROLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCCN1CCc2c(C1)c1c(ccc(F)c1)n2-c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2 INCHIAUX=OYGDOCFZQVGFIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267581 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267581 SCANS=3667 68.049026 832.671814 109.044395 4208.128906 119.297813 10.281359 129.070389 331.280548 149.075531 2398.878418 161.076736 153.769196 178.10318 2814.165527 256.090759 640.858459 END IONS BEGIN IONS TITLE=CCMSLIB00016267582 PEPMASS=401.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosarilate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3 INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267582 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267582 SCANS=3668 59.783627 10.552473 81.069084 37.033745 130.018448 83.049469 131.994888 199.505295 148.997955 44.012012 151.052185 215.398056 160.025269 827.201599 163.052933 84.580215 187.048538 341.140106 201.066742 174.793823 229.097916 195.798401 243.111938 547.813965 327.055969 100.580215 351.133911 215.033752 365.149445 1548.443848 373.094116 381.578796 401.12677 5081.503418 END IONS BEGIN IONS TITLE=CCMSLIB00016267583 PEPMASS=334.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENPROMATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC(OC(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H23NO2/c1-2-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)25-21(24)23-20-16-10-5-11-17-20/h1,3-4,6-9,12-15,20H,5,10-11,16-17H2,(H,23,24) INCHIAUX=NBEALWAVEGMZQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267583 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267583 SCANS=3669 55.053864 1016.470398 65.039337 212.217422 83.085045 189.58548 90.046143 137.409012 91.053619 2123.976074 102.044716 20.817741 103.054642 1354.921387 104.047913 57.95216 117.057213 2571.53418 117.079704 68.721077 128.048218 119.731712 130.064224 1480.498535 131.046356 107.444229 156.044922 352.145264 165.069031 184.809692 174.054413 11.555654 178.076675 154.457932 179.086395 341.674469 181.10202 79.339539 189.067612 55.268242 190.079025 178.413162 191.08577 2608.772705 206.096146 226.082809 208.111938 3270.473877 209.094131 76.697258 216.080811 400.815338 234.091217 562.218689 252.1017 115.100258 END IONS BEGIN IONS TITLE=CCMSLIB00016267584 PEPMASS=281.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=70651-76-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1c2c(CCN1C(=S)NC(C)C)n(CC)cn2 INCHI=InChI=1S/C14H24N4S/c1-5-11-13-12(17(6-2)9-15-13)7-8-18(11)14(19)16-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,19) INCHIAUX=QUXKHZNZCYIGGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267584 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267584 SCANS=3670 39.025898 610.114014 41.040955 1031.481445 42.036781 352.47876 43.056561 993.974976 53.040405 312.35849 54.03545 785.395142 55.031555 317.832947 55.055534 233.456329 56.051098 884.680481 58.066605 3173.411621 58.075619 119.649704 59.991821 9784.222656 60.001945 34.38694 65.03981 260.171143 67.043327 255.389084 67.055153 696.04895 68.050575 5124.131836 69.070923 708.134766 70.066002 2062.084229 74.007187 1468.898682 77.038879 645.384583 79.054741 1223.650146 80.050102 2694.591064 80.610527 21.940935 81.045326 2230.012695 81.058304 3268.508057 81.07058 3391.807617 81.08152 97.867638 82.053131 3197.410645 89.018661 91.545807 91.055023 3287.491699 91.069405 87.085571 93.057404 5897.712891 93.070412 259.617157 93.076164 71.963356 94.053284 455.238556 95.061012 14681.888672 95.073074 1073.057983 96.058327 281.780121 96.081215 2500.911865 96.094788 43.932751 96.245728 50.21384 97.076736 148.847168 100.022064 103.745422 102.037048 1131.808594 103.032745 178.560043 104.049004 233.077393 106.053345 390.973694 106.065697 852.212097 107.060913 2666.769531 108.081123 9163.083984 109.076546 1800.843872 110.083878 2714.074951 111.847519 53.313644 118.065437 1137.871948 119.060677 3279.940186 119.069618 142.812485 119.090256 78.623199 120.055977 129.755554 120.081276 135.158875 121.076126 4290.875488 122.084267 10381.05957 122.08989 122.108681 122.098885 365.675842 122.789719 31.014231 123.079712 223.494934 123.091698 27143.941406 124.112793 160.189468 124.647346 17.863548 131.064178 704.038818 133.07579 2086.893066 135.091507 7258.899902 135.102798 133.454193 136.087341 353.898254 136.111938 1170.632202 145.080124 88.582458 146.09642 296.062469 147.091553 3800.278809 147.104736 142.344254 147.757141 10.940936 149.107803 4384.041504 150.102478 736.236633 151.12291 10085.116211 152.118317 633.175049 161.109161 277.248535 163.122955 18328.330078 163.138351 132.708771 164.322952 19.608967 165.076782 10.686355 180.149628 14826.624023 194.07428 293.934906 197.111816 982.753479 205.145233 1230.595093 222.106247 18715.824219 247.192047 1761.753906 281.177094 370.95517 END IONS BEGIN IONS TITLE=CCMSLIB00016267586 PEPMASS=361.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=186452-09-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1 INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3 INCHIAUX=OQAHHWOPVDDWHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267586 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267586 SCANS=3672 38.018044 107.699043 39.025433 501.438721 41.041271 1747.209351 43.056866 5764.855469 55.056351 117.547592 65.039658 95.431068 70.066154 3469.253906 71.086555 14928.416992 92.050316 1673.19104 94.065659 140.407776 116.069458 132.716507 120.080673 784.003784 138.090805 973.021484 168.138489 70.433006 235.143387 3441.90625 361.211731 2242.514404 END IONS BEGIN IONS TITLE=CCMSLIB00016267587 PEPMASS=318.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indobufen [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22) INCHIAUX=AYDXAULLCROVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267587 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267587 SCANS=3673 97.066414 40.027222 135.079742 31.886353 318.115295 52.913952 END IONS BEGIN IONS TITLE=CCMSLIB00016267588 PEPMASS=391.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=meclizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)ccc1 INCHI=InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3 INCHIAUX=OCJYIGYOJCODJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267588 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267588 SCANS=3674 77.038277 74.478378 91.053291 34.221699 105.070198 1174.125732 138.202667 43.139236 148.110535 28.069794 152.063324 31.484272 164.062668 108.527122 165.069687 17347.734375 165.0858 81.122772 165.092728 39.370895 165.959091 39.966461 166.019638 17.432587 166.031982 21.358629 166.077408 34225.488281 166.093445 312.700989 166.100525 40.936405 166.119675 13.865944 166.461838 12.600153 166.824875 38.901722 166.902725 14.181608 167.205887 30.820648 167.225327 11.161478 167.918701 20.556234 183.079803 544.902039 189.137726 385.668243 193.075592 495.761566 193.088974 54.894459 199.031082 195.690582 200.702896 36.154686 200.976685 21.263025 201.024994 97.904747 201.046417 47304.621094 201.056427 52.338646 201.063644 374.388763 201.457901 43.961754 201.467453 45.694008 201.665405 13.215386 201.752274 10.940534 201.832581 10.654097 201.861465 16.017811 201.893723 13.911702 201.983093 28.197464 202.267807 23.348427 202.324951 12.17409 202.450165 20.648249 202.628998 14.982301 203.055847 75.010506 END IONS BEGIN IONS TITLE=CCMSLIB00016267589 PEPMASS=385.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=176797-26-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1 INCHI=InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2 INCHIAUX=NXSXRIHXEQSYEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267589 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267589 SCANS=3675 44.05201 186.937424 56.051517 101.360062 77.040413 49.396305 79.055107 587.197937 81.070793 3562.116455 82.06427 192.284119 91.054871 828.765381 95.086281 337.562805 107.085846 749.936523 115.054482 2522.64209 115.072517 89.883514 117.070076 20591.205078 117.083755 75.227165 117.887978 14.459795 124.081139 85.03196 124.093605 86.476814 124.10273 72.046448 124.112473 92662.1875 124.125786 1028.196777 124.345924 10.815136 124.400612 19.126997 124.436691 104.863625 124.443954 50.585934 124.619286 17.511477 124.802055 28.883718 125.017769 14.393427 125.064026 22.127501 125.2696 26.642099 125.329399 12.394938 126.470566 17.295912 127.054337 15613.426758 127.069954 110.801857 128.064804 73.139618 143.116211 139.285751 144.054718 136.3349 145.008026 24.370028 145.064789 33730.03125 145.07933 158.453522 145.084381 73.943085 155.060684 4770.931641 155.072113 95.011559 156.850357 14.459795 241.137939 227.436081 268.169342 5987.834473 296.164642 71.925873 END IONS BEGIN IONS TITLE=CCMSLIB00016267590 PEPMASS=482.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1393262 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C1CCN(c2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1)S(=O)(=O)Cc1ccccc1 INCHI=InChI=1S/C27H35N3O3S/c1-28(34(32,33)20-23-5-3-2-4-6-23)26-15-16-29(19-26)25-13-11-24(12-14-25)27(31)30-17-21-7-8-22(18-30)10-9-21/h2-6,11-14,21-22,26H,7-10,15-20H2,1H3 INCHIAUX=RMZWVIJQAITAEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267590 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267590 SCANS=3676 42.035946 227.577362 55.056271 252.814407 57.058998 308.193695 58.069683 181.703201 65.040611 183.305099 67.055458 6857.910645 67.064857 106.863869 68.052505 182.92363 70.066093 16261.874023 70.076721 228.85556 71.063179 159.216461 71.074013 539.958618 77.039658 117.544319 79.054436 819.635315 81.070999 1532.899902 82.065445 272.171143 84.080727 156.68045 90.048515 106.966957 91.054764 3155.942139 93.073944 132.010284 95.08564 1304.50061 104.048782 182.564896 105.03318 290.766907 107.07296 123.637115 107.086014 5442.088379 107.097275 100.416504 108.081329 2907.108887 108.10537 21.103086 109.066841 99.167 109.101593 8169.561035 117.057922 557.141235 117.068977 103.630981 118.04319 243.262009 118.052666 127.278397 118.065178 18231.785156 120.080582 740.562439 123.080765 107.142265 124.112602 2576.536621 131.073639 1101.074097 132.044373 1229.016235 133.088715 589.455505 133.102829 91.622673 134.058899 716.944397 143.07402 750.715881 146.059967 2513.766113 146.096695 789.260681 148.07547 224.043335 152.106705 10430.80957 159.092361 785.713867 172.075653 1143.275269 173.106735 3735.674561 174.115021 13522.902344 174.128128 195.576111 175.085648 426.449341 187.087784 123.465965 201.101593 281.966949 202.109451 1057.403442 203.117798 3400.020508 236.14328 72.362885 241.146805 74.833 257.164917 420.197876 258.173767 221.663834 259.180115 77.538185 269.170074 372.043121 270.172668 1199.486084 271.180115 3645.555908 285.195892 397.56073 293.164703 529.164978 295.186615 104.360199 296.186646 659.728455 312.210022 285.894745 326.223938 1543.851685 327.230316 1679.954956 357.052856 68.014442 357.127533 87276.117188 357.14978 2313.312256 357.273651 44.078354 357.388824 56.395924 358.438477 46.063911 359.422607 26.0 482.24649 22489.302734 483.923492 63.113377 484.239288 340.837189 484.855896 20.612387 END IONS BEGIN IONS TITLE=CCMSLIB00016267591 PEPMASS=504.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1393262 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C1CCN(c2ccc(C(=O)N3CC4CCC(CC4)C3)cc2)C1)S(=O)(=O)Cc1ccccc1 INCHI=InChI=1S/C27H35N3O3S/c1-28(34(32,33)20-23-5-3-2-4-6-23)26-15-16-29(19-26)25-13-11-24(12-14-25)27(31)30-17-21-7-8-22(18-30)10-9-21/h2-6,11-14,21-22,26H,7-10,15-20H2,1H3 INCHIAUX=RMZWVIJQAITAEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267591 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267591 SCANS=3677 279.146149 899.026794 293.162262 1317.938965 504.228333 5389.693359 END IONS BEGIN IONS TITLE=CCMSLIB00016267592 PEPMASS=280.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive 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118.052444 51.707321 122.059807 880.807617 127.055275 68.947716 128.048065 95.926079 129.0439 278.771118 130.03746 72.676422 130.064377 356.068634 131.059937 85.170044 133.050522 159.900925 133.074417 387.784851 134.058838 43.695644 135.055252 68.428162 136.074997 65.597382 143.060181 2973.892334 143.071747 95.466171 144.067505 822.898499 144.091583 36.340492 148.075668 1049.516113 148.093887 60.945595 154.063919 273.624359 155.057831 142.329315 156.066895 263.086212 158.083801 546.840881 167.070679 55.060612 168.081757 73.808357 169.074646 307.710571 170.070099 64.55648 171.089951 96.484024 172.085526 49.982323 172.092514 58.813946 181.076294 337.632172 181.085297 43.04248 182.085876 114.950691 183.075516 50.548168 192.065964 67.869644 193.076309 71.514153 195.091324 437.59082 205.074219 44.415848 205.08226 23.494696 206.084366 95.030296 207.07933 448.156586 207.090866 75.360695 208.090469 28.812008 209.073303 149.520615 209.106262 18.615679 210.079529 94.133797 212.109436 50.636372 221.093964 508.349884 222.1008 1251.644287 222.120621 70.118828 224.092957 148.821625 225.102661 771.509094 225.112244 42.18158 233.072281 27.256781 235.074081 88.181175 235.083923 105.640213 236.094818 24.477564 236.1185 1136.11731 237.096176 29.321012 239.110107 57.939045 239.118454 403.017426 248.118439 142.796295 249.100143 135.346359 250.081833 28.185694 250.097473 22078.615234 250.112656 88.892807 250.13765 19.797514 250.563904 28.835361 251.00798 13.740854 251.115265 40.238602 251.424835 13.031217 264.114868 656.940063 265.121124 12004.774414 265.135864 159.529648 265.143036 152.076477 266.21228 29.914188 280.057648 41.512722 280.080139 28.728214 280.122284 73.235565 280.144653 39034.21875 280.164368 293.415283 280.630829 22.09564 280.641449 13.518792 281.133606 102.15976 281.441895 30.977783 281.47052 23.562054 281.504608 15.411497 281.532227 10.587006 281.608551 16.501234 END IONS BEGIN IONS TITLE=CCMSLIB00016267593 PEPMASS=497.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1684574 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O INCHI=InChI=1S/C27H33ClN4O3/c1-19(2)29-25(33)18-32-26(20-8-6-9-21(28)16-20)30-24-11-10-22(17-23(24)27(32)34)35-15-7-14-31-12-4-3-5-13-31/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,29,33) INCHIAUX=MOMPUOVKLQCIDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267593 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267593 SCANS=3679 55.054226 145.481186 70.065155 261.673889 83.073395 76.025665 84.080559 453.522766 96.079979 177.787476 98.096039 6391.053711 98.106224 105.769272 98.918762 17.882729 111.102608 80.393105 124.11216 118.670334 126.127487 13567.735352 126.137291 145.820206 126.143044 82.367851 290.105591 117.791862 353.070007 35.255249 353.077301 13.101699 410.160034 406.731415 437.173828 40.736053 438.15863 1000.78064 438.17926 26.090378 440.153107 304.26181 440.16153 21.887297 497.230408 1272.856323 497.237213 129.692764 499.222473 107.07753 499.249817 10.547463 END IONS BEGIN IONS TITLE=CCMSLIB00016267594 PEPMASS=463.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1cccc(CN2CCN(S(=O)(=O)c3cc4c(cc(Cl)cc4)s3)CC2=O)c1 INCHI=InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23) INCHIAUX=PRMSFVUWLBPPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267594 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267594 SCANS=3680 42.032883 34.921738 56.048695 53.534184 83.059273 37.513615 89.038124 538.621155 98.048279 90.079926 99.054001 182.407349 116.039772 72.634247 116.049164 13063.207031 116.061462 215.839813 116.692467 12.258494 116.739113 18.385765 117.056503 599.978821 120.067772 139.010941 123.000206 111.780746 130.063217 71.010727 133.075546 1546.200317 134.009171 55.319298 134.075516 27.128862 134.083588 5286.103027 134.100189 33.113651 135.023422 484.340057 142.971466 60.436779 145.077698 37.978168 147.088425 104.486053 148.087372 243.918259 154.97142 181.454285 156.968216 50.893852 157.075089 106.995255 159.091904 442.10376 160.080414 29.309132 160.08577 59.070156 162.102646 668.77832 163.111053 47.489498 166.971512 864.713196 166.983902 22.076244 168.968781 84.341736 168.985779 42.382969 174.100555 16.948719 176.081161 453.01236 176.117157 91.907524 180.987305 89.930786 182.965607 565.950073 185.071518 22.294037 186.080002 86.686012 186.101959 316.260986 189.091583 77.043686 198.103455 58.465202 202.938614 46.804447 203.105698 24.97402 204.137772 46.629383 214.09761 963.883423 230.933578 1572.498779 231.124649 1722.541138 232.393692 19.520391 232.924377 84.161285 232.93103 277.498901 250.06427 359.947906 266.030029 39.974064 273.973969 114.102905 283.019226 268.958496 283.027618 213.025604 285.017761 42.373993 287.991699 164.579239 300.985657 60.293079 330.978973 33.85059 354.076813 13.569374 355.081177 47.044323 382.07251 75.245041 384.065826 44.284451 400.033203 35.136623 418.0448 1080.84314 419.045044 48.198246 420.04245 272.571655 446.037933 298.259949 446.041443 11.308558 448.025665 50.140472 448.037994 60.598492 463.065582 7745.048828 463.090607 115.030006 463.121582 17.61072 465.083771 59.619892 END IONS BEGIN IONS TITLE=CCMSLIB00016267595 PEPMASS=305.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* 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734.964172 100.021347 11030.135742 100.029114 221.649185 101.015121 32.884991 109.004517 984.361389 114.961044 2955.658691 124.981873 1334.654053 153.015152 148.150238 153.048782 51.65155 153.102188 13361.795898 154.056824 389.98172 169.079575 21315.634766 171.073868 165.545776 181.13205 308.168274 197.109299 65.926033 231.034958 69.694527 END IONS BEGIN IONS TITLE=CCMSLIB00016267596 PEPMASS=331.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RPR107393 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1(c2ccc(-c3cc4c(cc3)nccc4)cc2)CN2CCC1CC2 INCHI=InChI=1S/C22H22N2O/c25-22(15-24-12-9-20(22)10-13-24)19-6-3-16(4-7-19)17-5-8-21-18(14-17)2-1-11-23-21/h1-8,11,14,20,25H,9-10,12-13,15H2 INCHIAUX=JICDBMXIQNEXKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267596 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267596 SCANS=3682 41.040485 181.162643 42.034595 362.816833 55.053616 505.361481 56.049324 821.299927 67.041771 163.545486 67.05468 328.963593 77.038445 56.442726 80.049553 172.934708 82.064728 3415.739746 84.080429 1064.537842 94.064201 294.843567 95.073029 570.961792 111.072098 96.836281 204.08078 204.576645 217.088394 500.473022 218.096405 7074.908203 218.942688 10.839859 230.094406 67.59259 232.112198 516.753723 268.116028 155.341232 272.143921 560.132385 284.143402 283.530945 288.139191 128.829483 302.155701 238.901184 313.172913 312.36438 331.18042 25401.033203 332.028076 49.536983 332.496246 19.175976 332.732452 42.461529 END IONS BEGIN IONS TITLE=CCMSLIB00016267597 PEPMASS=456.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-639 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCCC2C1 INCHI=InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2 INCHIAUX=AGPIHNZOZNKRGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267597 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267597 SCANS=3684 42.033051 86.932297 55.054558 58.627384 56.049492 634.157776 58.065002 305.742188 69.058426 128.893158 70.064636 1238.157227 81.056458 541.846069 84.036499 84.604172 84.080719 3209.528564 94.065376 77.057976 96.080124 2889.445557 96.090065 99.158806 97.075462 1539.07251 110.039795 262.148987 110.095436 166.531784 111.047729 1191.944336 123.092133 132.885925 125.10701 7479.483887 125.115944 51.640217 126.103645 48.740723 127.981499 536.895935 129.980423 59.837288 139.085724 83.828011 143.005646 62.739655 154.965637 56.430042 154.971497 53.884014 155.976852 10084.144531 155.993607 34.811062 156.99469 80.638222 157.974045 988.826233 183.04982 68.75116 199.019409 495.698608 202.045517 140.490189 203.052444 483.217163 211.054962 88.932922 213.030685 74.873596 218.017929 123.443253 222.011536 48.547405 224.048523 87.626572 227.052505 62.898087 237.008896 65.924103 237.0159 190.181503 238.032776 58.832787 238.042358 91.918488 239.010544 56.686039 239.050186 1412.229858 240.002914 1491.302856 240.013306 66.924408 241.999802 307.800598 248.007782 49.412598 253.091156 64.304924 254.097366 113.107399 261.078949 80.155418 263.074799 106.160812 266.016785 459.266998 281.08432 323.316315 282.092896 11391.514648 282.106567 121.397018 282.120239 90.369141 283.079407 43.11927 283.356842 11.808124 284.107697 31.863945 309.974518 205.201477 329.919647 31.169359 329.979889 16647.65625 330.002289 124.211838 331.949463 44.605053 331.966003 264.858704 331.976593 2675.61377 331.988647 173.255112 373.02298 692.79248 375.021332 84.347191 387.03952 64.627892 413.053314 2696.356934 413.097198 50.393318 415.050232 703.667419 438.089478 96.700241 440.088165 35.273605 454.067017 64.01387 455.078552 51.954578 456.095245 10543.820312 456.126526 113.356964 457.037292 42.934776 END IONS BEGIN IONS TITLE=CCMSLIB00016267598 PEPMASS=305.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SURONACRINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21 INCHI=InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22) INCHIAUX=HERUZAOANPGYSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267598 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267598 SCANS=3685 39.02198 94.471825 65.038277 386.201263 77.038536 89.903725 79.053818 79.065704 89.038765 46.788902 91.054077 7799.731445 91.065498 59.353676 103.053726 32.899387 104.049179 441.627441 105.032822 18.60709 105.067749 16.801481 105.071655 124.741676 106.06488 77.321899 115.055061 538.153381 116.050522 51.541527 117.058929 63.995586 117.070488 146.551361 118.051132 22.671093 127.054276 179.081924 128.046875 99.548248 128.061935 454.62085 129.069702 1207.310547 130.063873 373.263824 140.052094 68.775955 141.069489 96.097107 142.066803 128.859131 143.072342 107.6987 144.068253 174.550919 144.081161 60.647911 153.07106 59.857738 154.065231 343.12323 155.057251 103.995102 155.090042 48.015053 156.079742 496.681061 166.064117 222.727127 167.072556 382.670319 168.06778 100.691811 170.096375 65.555664 171.092453 25.59474 172.100174 62.155277 179.069458 64.66169 180.082672 187.830231 181.076065 656.561279 182.083084 676.331421 182.097015 314.044495 184.112656 129.80809 191.087387 103.914963 192.06633 41.694092 193.087189 94.362877 194.081512 85.631508 195.091446 3132.294189 196.087494 32.965137 196.109848 50.373531 209.107529 340.845001 217.087753 182.667709 220.09938 21.017193 230.096313 65.523674 242.096451 133.99704 243.102875 53.964024 244.098724 94.293594 245.106308 56.708645 255.105972 89.715866 258.115112 302.980225 259.123016 3733.936035 260.121582 281.104431 270.118042 84.316849 270.127869 921.961121 270.416992 12.010322 271.115814 133.065567 271.16452 77.264832 285.138885 168.689819 286.142273 52.947968 286.150787 83.893715 286.965088 74.057571 287.082947 58.689346 287.127533 120.229874 287.154724 66614.09375 287.174927 1196.258423 287.308838 25.212257 287.40564 11.084281 287.44455 25.219826 287.569641 34.593315 287.657227 57.067371 288.042358 21.588652 288.144348 52.839638 288.343353 27.571243 288.352386 30.893839 288.363312 42.023197 288.391815 43.003723 288.438629 20.348135 288.495667 12.289018 288.564362 20.851828 288.755585 33.508987 288.932678 19.926794 289.163544 104.09639 289.239777 14.247489 289.379333 15.002744 289.474792 19.917482 289.654358 17.00386 290.449036 13.693869 305.164551 187.098419 END IONS BEGIN IONS TITLE=CCMSLIB00016267599 PEPMASS=400.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=niferidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(CC(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C22H26FN3O3/c1-2-25-13-11-16(12-14-25)15-21(17-3-7-19(23)8-4-17)24-22(27)18-5-9-20(10-6-18)26(28)29/h3-10,16,21H,2,11-15H2,1H3,(H,24,27) INCHIAUX=STSQHGMNQPXBLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267599 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267599 SCANS=3686 39.022594 76.993332 41.039417 174.166306 42.033852 235.342087 44.049484 268.129242 55.054153 1747.043823 56.049477 4957.757324 58.065094 2744.319092 67.054337 52.262569 69.057617 62.576229 69.069748 954.020447 70.064751 371.011536 72.080399 1154.895264 77.039497 85.485573 81.069839 63.055332 82.0644 763.464661 83.084801 117.188644 84.048157 50.860016 84.069939 53.498657 84.080353 33562.476562 84.091637 293.004852 84.10228 12.987975 84.570374 39.391964 84.776253 14.852222 85.077065 190.384018 85.127296 10.189067 96.080544 622.684692 97.088165 1155.726196 109.011154 67.033051 109.044304 6714.880859 109.060661 49.382656 109.596786 17.315708 110.095978 1017.908081 112.111809 10196.59375 112.122772 150.342041 113.107285 42.341713 115.053543 68.290619 121.051292 394.292969 123.058823 106.743889 123.10479 236.072006 124.038239 112.737442 133.04332 115.344437 135.060135 1042.535034 141.069412 109.122604 146.052521 188.428848 147.061493 135.358521 149.076248 96.640633 150.019135 338.909851 161.075775 61.780846 163.090134 157.681259 164.093506 37.353241 167.044891 549.75116 206.137573 28.795839 232.14859 43.113861 234.165237 46634.886719 234.183304 352.067535 234.298676 21.049145 234.358734 20.357414 234.609375 29.946066 235.000854 25.062952 235.037781 26.027021 235.128357 23.760675 235.194321 24.603241 235.337265 16.242558 235.395096 14.808213 235.797394 20.218107 235.955658 26.179222 236.341705 19.130121 236.542679 14.299324 304.168243 92.134529 354.207855 86.356209 398.18512 44.362377 400.203522 9186.883789 400.225494 59.67984 400.234802 23.973499 401.45871 26.061848 402.204407 28.354168 END IONS BEGIN IONS TITLE=CCMSLIB00016267600 PEPMASS=356.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL620144 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1c2ccc(N3CCN(C4CC4)CC3)nc2cc(Cl)c1)C1CC1 INCHI=InChI=1S/C20H22ClN3O/c21-14-11-17(20(25)13-1-2-13)16-5-6-19(22-18(16)12-14)24-9-7-23(8-10-24)15-3-4-15/h5-6,11-13,15H,1-4,7-10H2 INCHIAUX=SUOYDHAEHNDLDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267600 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267600 SCANS=3687 39.02322 172.322571 41.038719 435.228851 42.033867 295.908722 44.049927 174.871536 54.033703 166.789413 55.054173 224.096924 56.049686 902.221191 56.05513 96.007866 57.070786 147.768738 67.053673 384.092651 68.049347 165.230957 70.065704 115.899628 80.049797 274.538086 82.064713 841.92688 84.080765 1904.040039 84.086403 105.192596 97.07637 56.161716 108.080429 252.813736 110.096062 1647.600098 111.090385 341.809906 127.041893 100.894394 140.047699 49.561584 141.056091 77.971306 142.050186 94.738281 150.009552 69.692802 154.063675 86.765358 162.007462 266.642578 167.071304 269.30072 168.068695 275.304169 176.025665 223.991547 178.024323 55.530312 182.082504 48.758156 188.025177 80.991791 190.003967 146.013428 191.032776 72.805824 201.026886 31.44401 201.034821 110.720833 202.028152 78.319641 203.036514 826.42865 204.021729 143.542908 205.01532 198.685852 205.033356 100.616966 209.068954 38.83683 215.044891 60.890842 216.04332 48.82943 218.034042 87.4599 229.054688 370.0513 230.036423 105.755058 231.031815 1955.67041 232.053055 339.001892 233.028671 250.33934 241.049515 110.572235 243.023926 39.524757 243.031281 121.504433 243.071503 78.589973 245.04512 321.770691 245.056015 153.004852 245.083298 164.778046 246.070114 56.652252 247.063416 1038.398926 249.059326 116.796379 255.067749 165.68367 257.04776 238.920425 259.064758 272.003754 260.052063 67.880783 271.06604 106.777817 273.078735 16337.157227 273.097687 78.766525 273.987671 18.393017 274.480835 16.195217 275.093811 13.155271 287.08551 94.895096 287.094086 172.737137 299.094238 4601.907227 300.121429 39.423485 313.112823 214.212112 313.126373 43.309738 314.103485 69.830109 328.123199 159.998367 354.136658 141.046478 356.152374 11916.508789 356.166931 86.87027 356.175293 170.239822 356.200165 44.905621 357.358887 15.262415 357.856567 16.88225 END IONS BEGIN IONS TITLE=CCMSLIB00016267601 PEPMASS=409.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Susalimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NS(=O)(=O)c2ccc(C#Cc3cc(C(=O)O)c(O)cc3)cc2)nccc1 INCHI=InChI=1S/C21H16N2O5S/c1-14-3-2-12-22-20(14)23-29(27,28)17-9-6-15(7-10-17)4-5-16-8-11-19(24)18(13-16)21(25)26/h2-3,6-13,24H,1H3,(H,22,23)(H,25,26) INCHIAUX=WJLQPSZXCOYTHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267601 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267601 SCANS=3688 56.049465 149.930161 63.023308 50.462696 64.031616 97.136238 67.040627 40.527508 68.048737 59.689327 80.049187 1139.673584 81.044952 50.847313 81.056702 2667.692871 91.041649 869.64447 107.060104 1360.087036 107.071724 21.938549 108.060478 60.617451 108.067741 19617.537109 108.080231 96.753052 108.086082 14.156953 108.986183 21.066109 109.003723 12.530481 109.009346 23.015482 109.064926 130.034378 110.056381 101.328499 137.01619 88.946579 163.039627 47.853508 163.053726 3128.615723 163.063965 123.65316 165.06955 118.271294 171.023972 63.380558 175.058945 46.580975 179.048386 82.822563 191.049988 610.737793 207.047318 35.870201 219.04422 3086.730713 220.051239 83.798576 220.451981 11.629413 235.038223 155.103638 237.048035 84.843582 237.055176 996.633728 247.049393 187.745163 251.032516 18.989651 253.041901 16.274744 253.050262 283.322235 265.021423 40.398594 265.061646 302.837982 283.004211 205.220444 297.104004 174.132065 299.116974 866.371338 323.087189 35.459538 324.089203 158.474472 325.086182 28.576077 325.098114 1625.776489 326.091492 26.103823 327.113281 3447.385498 373.062286 157.904312 391.074768 5005.285156 391.09317 84.154648 391.099396 23.612171 409.086609 116.113953 END IONS BEGIN IONS TITLE=CCMSLIB00016267602 PEPMASS=483.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MEN91507 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12 INCHI=InChI=1S/C28H23FN4O3/c29-22-13-8-19(9-14-22)4-1-2-17-35-23-15-10-20(11-16-23)7-12-21-5-3-6-24-25(34)18-26(36-27(21)24)28-30-32-33-31-28/h3,5-16,18H,1-2,4,17H2,(H,30,31,32,33) INCHIAUX=PYUGFOWNYMLROI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267602 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267602 SCANS=3689 55.01725 226.788177 55.05431 168.889572 67.017372 402.849091 71.085075 73.758171 77.038452 263.113647 83.028969 1183.803711 89.060013 122.87381 91.052948 140.046463 103.05471 356.345093 105.032196 76.657883 107.048706 193.163925 109.044205 44203.304688 109.057098 278.690674 109.127701 25.292898 109.350159 14.209192 109.666313 15.24914 110.100365 49.81036 110.301414 19.224562 117.033508 150.658295 121.027084 147.49469 123.06015 583.324829 127.052612 151.173141 128.061264 208.246841 129.076675 59.724655 151.051163 90.261192 155.047684 410.586578 165.070618 352.030609 171.04567 115.491196 178.07814 1007.938293 181.065231 321.341248 183.043839 318.326477 191.084885 348.088196 193.101517 411.093567 195.056244 94.080551 201.068649 115.375679 202.077271 995.124939 203.085663 1326.835571 205.065567 207.217056 206.07399 407.619781 207.078827 802.017578 209.059799 417.723938 209.068604 107.968254 220.088409 207.576157 221.095673 1319.55481 222.235016 19.224562 231.08046 3537.752686 231.098312 119.604012 234.066238 567.781433 237.05246 339.727753 241.065552 72.554398 247.075348 305.43457 248.092529 112.269852 249.090973 4999.783203 250.1026 125.906113 258.070892 205.349838 259.0755 639.90387 260.08725 149.448959 276.078125 539.140869 277.086182 1174.865479 357.12735 95.426506 385.12262 79.228149 386.124146 66.402237 400.182495 87.238197 428.180786 100.897812 435.170013 1002.210632 455.178314 235.338776 END IONS BEGIN IONS TITLE=CCMSLIB00016267603 PEPMASS=403.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Besonprodil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccc([S+]([O-])CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1 INCHI=InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25) INCHIAUX=FCBQJNCAKZSIAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267603 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267603 SCANS=3690 42.033882 136.266098 44.049736 955.379272 54.046333 190.890839 56.04953 2682.406006 57.057709 140.127869 57.069111 65.327797 58.065117 1444.457886 58.072216 79.714699 67.054253 422.49472 68.049576 1314.123169 69.057259 9743.125977 69.062439 78.137665 72.081749 221.34198 77.915886 43.4044 79.052711 105.969864 80.049316 83.564445 81.070709 91.021896 82.064934 1782.384155 83.030113 115.646927 84.080917 2501.855957 94.065887 108.766525 95.074615 71.512344 96.079781 1491.13208 97.088539 2499.722412 103.054848 102.740471 108.081047 159.879547 109.044807 8522.544922 109.055412 49.954536 109.065125 56.888557 110.096596 429.503082 112.110588 421.871796 120.047836 104.879784 123.060165 171.655518 133.042648 88.818352 135.060883 1657.300293 136.039261 801.088013 136.069214 472.548187 147.059708 728.271484 148.069473 1005.290466 161.075897 116.048943 163.091049 148.018997 165.995621 251.676437 180.011795 688.918884 181.991959 157.602173 192.118057 1178.629517 193.126083 2991.151367 206.009109 56.838608 206.134201 9540.786133 220.149857 26297.34375 220.167099 110.190132 220.590759 14.569688 221.165237 69.194115 221.821518 30.387953 222.127014 61.824181 236.141006 118.833008 238.158752 169.072159 END IONS BEGIN IONS TITLE=CCMSLIB00016267604 PEPMASS=454.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161308 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)C(=NOC3CCCC3)c3csc(N)n3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C18H23N5O5S2/c1-18(2)12(16(26)27)23-14(25)11(15(23)30-18)21-13(24)10(9-7-29-17(19)20-9)22-28-8-5-3-4-6-8/h7-8,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,24)(H,26,27) INCHIAUX=VUZWTYPOQIOJSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267604 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267604 SCANS=3691 41.038906 177.205933 43.052711 18.34433 44.979881 263.767578 55.030685 33.417435 56.012939 19.849232 57.020687 210.514328 57.045795 26.32469 67.054329 116.410301 68.050285 94.103905 69.045891 148.596268 69.070312 141.12178 70.064896 279.161285 71.048027 117.939507 71.990479 597.770264 74.005547 76.590149 74.211456 35.49646 82.066559 110.308372 83.989792 132.253189 84.05442 69.65567 86.004219 91.936752 87.026581 398.665924 94.064453 156.683456 95.023155 73.795731 96.043953 100.933319 97.9944 96.465981 99.000862 1373.247803 99.043289 63.32048 99.986588 297.73175 100.012787 76.933243 102.000359 1283.534424 109.076126 120.961372 110.059395 70.054329 114.037544 2274.746826 114.055298 140.904541 125.004066 1460.294922 126.011635 9416.667969 126.036888 76.190529 126.056725 55.62104 126.633049 25.81074 126.997894 72.042366 127.009834 212.553604 128.05336 25.514914 137.069687 133.060272 138.996307 26.62454 140.046234 68.367836 142.00705 1085.724609 156.019623 25.878407 160.042465 1951.118164 160.053345 48.741722 162.035751 82.564133 166.030914 165.033066 167.016312 23.066422 169.042984 337.395477 171.03212 98.679169 181.016953 99.259659 182.001785 65.435364 182.025085 530.784058 189.068787 162.974686 197.037323 203.874603 199.025543 338.572205 208.991882 75.63456 209.012726 666.037903 210.020813 1305.291016 215.050369 61.332722 225.998657 72.36969 227.023148 1994.860718 243.041977 157.921204 281.053284 64.238121 386.061707 556.048706 388.043671 26.994339 454.124603 105.980614 END IONS BEGIN IONS TITLE=CCMSLIB00016267605 PEPMASS=483.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=7-Hydroxystaurosporine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O INCHI=InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33) INCHIAUX=PBCZSGKMGDDXIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267605 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267605 SCANS=3692 43.018044 292.608826 43.037148 56.953556 56.049248 252.839005 58.028934 333.772919 58.065628 189.680176 59.076725 54.602272 72.044319 117.798523 73.039413 114.844841 73.052193 5438.572754 73.063507 123.453789 87.067307 660.371399 88.056374 21.636131 88.075455 34350.652344 88.086784 262.926636 88.353844 18.546446 88.556374 18.227243 88.79303 10.783342 89.015541 23.273846 89.072784 80.237427 115.062645 225.46051 130.086121 5157.327637 130.09729 132.548813 136.576874 10.159263 309.093567 24.456238 336.108582 154.513306 336.114349 103.70826 337.089447 116.435028 337.097351 1089.143188 337.116852 63.739246 354.123566 673.044617 355.119537 52.876934 394.123566 52.805904 END IONS BEGIN IONS TITLE=CCMSLIB00016267606 PEPMASS=495.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUMETHASONE PIVALATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C INCHI=InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3 INCHIAUX=JWRMHDSINXPDHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267606 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267606 SCANS=3693 37.007801 191.646744 39.023777 244.596573 41.038742 1491.773926 43.018311 661.540649 55.054798 270.914429 57.033138 182.322266 57.070019 75622.273438 57.078918 1577.657471 57.289524 249.505096 57.294231 173.256775 67.055511 390.223602 69.033745 402.975464 77.038773 313.650238 79.053787 540.357483 83.051582 175.453384 85.06469 546.780396 91.055038 733.127441 93.069481 543.22699 95.048393 187.88324 95.085709 236.234467 97.065926 109.954849 103.073311 113.537735 105.069771 841.573303 107.048302 535.142212 107.085571 1294.569458 109.066513 221.887787 109.100708 467.50589 111.082268 248.487335 117.069092 229.141495 118.071159 108.930725 119.085205 901.74115 121.064629 8233.005859 121.101601 255.939468 123.061531 208.228592 123.082161 290.5896 125.058365 254.800827 127.05365 185.264786 129.069061 570.172791 131.085739 471.622437 133.064758 247.008224 133.100769 359.212372 135.045197 159.776291 135.080505 1915.546387 139.055023 1913.421753 139.091492 227.167068 141.070602 207.518082 143.072052 160.800415 145.064499 1134.839966 145.100098 339.62149 147.079971 1032.876587 149.059219 185.477905 149.095474 237.045471 151.090515 199.893097 153.072357 217.371384 153.091873 126.438789 155.086121 203.183884 157.065369 211.614075 157.100616 158.185135 158.07251 107.640617 159.080185 809.177246 160.070175 272.662781 161.058456 206.369873 161.097275 322.262146 165.070602 579.72052 167.084747 302.559204 169.063187 127.993294 171.08078 1036.959717 173.094925 372.192963 175.073578 150.052338 179.086685 163.67952 179.108261 182.93277 181.102585 198.080139 185.058609 263.826721 185.097855 389.359924 187.07428 237.832581 187.113541 133.608719 189.108414 127.327927 191.086639 210.560104 193.102264 164.056061 195.080444 123.647034 196.089722 151.249771 201.09198 157.339554 201.10762 158.767883 207.115784 277.952972 209.096237 301.666382 210.099091 148.951248 211.112778 282.225403 213.091965 107.476097 223.111542 336.216156 225.127197 695.927063 233.098419 118.614372 235.112366 2041.161133 237.127075 979.279724 239.106354 148.321365 249.128143 210.253784 253.121826 2526.986328 253.157639 120.313927 261.130035 487.834167 265.159363 138.851349 273.12796 1384.737183 275.142517 551.595825 277.15802 465.899658 279.138733 291.236359 279.174957 124.690025 289.1586 576.886719 293.151459 361.838989 295.147614 211.742599 295.170746 212.462814 299.142853 256.786591 305.154053 502.676483 307.168884 598.340271 309.164062 240.202682 315.17514 204.948349 317.156616 514.983337 335.163971 351.951843 336.164948 303.13623 337.162445 288.418091 353.176239 143.171417 355.169739 232.052109 END IONS BEGIN IONS TITLE=CCMSLIB00016267607 PEPMASS=274.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tropanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1 INCHI=InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3 INCHIAUX=HDDNYFLPWFSBLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267607 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267607 SCANS=3694 39.023415 341.341034 39.761311 24.839796 41.038612 405.139526 41.045807 57.911667 42.034119 169.927444 43.054771 56.129745 44.049919 642.644775 51.023525 550.791199 55.045052 27.216089 56.049576 424.21283 58.064953 377.946259 65.038734 1388.48999 67.041313 270.911438 67.054253 10365.902344 67.064087 168.564392 68.049683 2059.891846 69.068222 131.535629 70.065231 1039.598999 77.038429 11675.033203 77.046814 80.740364 77.049957 170.373138 77.619698 25.765558 79.054726 1241.227539 80.050797 182.541687 81.069351 103.120476 82.064804 766.22113 91.054161 11654.808594 91.062057 69.521965 92.341011 23.926815 93.055145 63.74564 93.069794 22255.412109 93.080002 148.941315 93.882332 40.670124 94.065094 728.303406 94.452347 34.592705 95.048477 431.910583 95.085373 1864.549805 98.102791 52.973625 103.053314 441.649292 105.044319 285.01651 105.069908 5695.538574 105.898399 17.457102 109.088936 730.888367 122.095604 136.32753 123.079292 299.980469 124.111961 23867.84375 124.12413 93.749527 125.425713 25.103695 133.064545 2712.686035 133.074661 372.630402 151.075531 24.854704 274.180481 6693.706543 274.201874 185.074661 277.013031 20.51704 END IONS BEGIN IONS TITLE=CCMSLIB00016267608 PEPMASS=296.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indobufen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22) INCHIAUX=AYDXAULLCROVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267608 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267608 SCANS=3695 65.040092 103.275169 77.037865 221.467621 79.054543 189.943665 89.039581 68.307228 90.046326 163.908936 91.05397 799.46344 104.049828 251.788315 104.062767 138.792343 106.064125 161.09317 115.054161 219.745041 116.048523 74.863609 117.069054 163.760162 118.04113 109.158867 129.068604 82.118279 130.027649 252.59964 131.051056 54.567936 132.045212 260.320007 132.081421 108.411736 132.951004 12.511544 133.064163 155.676895 145.062851 34.567776 152.063065 60.592995 155.066956 80.019142 155.084167 60.4408 178.079407 35.24963 179.086853 52.145573 180.080688 477.10257 181.098511 40.954048 193.088501 40.499855 194.095734 154.637421 206.097092 65.887306 208.076279 409.789978 209.083694 600.272217 217.089233 130.445557 220.115662 25.353817 222.091339 1465.980713 223.097031 28.993217 231.105438 94.680641 232.111206 432.617767 236.106766 159.360077 250.049271 46.25243 250.122482 6976.175781 267.085541 54.868744 278.117859 171.189209 296.128052 730.872437 296.165649 34.256794 END IONS BEGIN IONS TITLE=CCMSLIB00016267609 PEPMASS=373.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Deoxycorticosterone acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3 INCHIAUX=VPGRYOFKCNULNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267609 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267609 SCANS=3696 37.009808 51.876129 39.023537 95.620834 41.038624 301.805664 43.018143 2100.880615 53.041153 70.795364 55.017586 308.51001 55.054222 206.595673 57.03384 75.051247 65.039406 106.134941 67.053993 888.080078 69.032524 246.722992 69.07003 875.800354 77.03846 891.24408 79.054092 3609.311523 79.06633 103.357407 81.069885 4652.108887 81.07856 67.049156 83.049065 1563.068115 83.085625 59.843918 87.043594 295.649078 91.053925 1548.729736 93.069489 1410.371704 93.890152 44.41003 94.040649 229.058701 95.049461 302.254761 95.085526 1141.179932 95.093262 161.55127 97.043259 46.939182 97.057327 81.633987 97.064758 24543.119141 97.075867 161.546326 101.022102 235.069885 101.06028 223.618347 105.069916 1652.518311 107.048828 273.492737 107.085579 1493.027954 109.064659 24953.755859 109.072945 182.581009 109.102921 155.991653 109.133247 43.872665 110.082466 64.097458 111.080147 64.716499 117.068718 397.068787 119.085556 1115.305664 121.06395 396.119659 121.101532 375.134674 123.0802 3030.051025 123.117966 125.803749 128.061935 242.699127 129.068939 304.559601 131.085922 949.450012 133.100464 612.342773 135.080444 543.340454 135.116013 338.465637 137.095779 276.259796 141.070053 106.952484 142.077026 164.354614 143.070312 66.687256 143.085907 576.834045 145.101212 676.117737 147.116806 718.689392 149.0961 400.154846 149.132721 231.950272 153.089859 288.871979 155.084961 181.959656 157.065033 53.008163 157.101334 478.933746 159.117172 736.830811 161.09671 200.529419 161.1315 252.928192 163.111984 268.767914 169.100021 226.03241 171.116928 571.626404 173.097794 80.324226 173.130676 273.280853 175.111038 200.690536 175.146088 156.948685 177.128555 717.380676 183.116302 323.624329 185.131836 478.925018 187.11409 80.574982 187.148743 166.090195 189.128082 285.332977 189.163467 61.851395 191.142029 304.396729 197.132339 120.921288 198.135666 76.893921 199.148727 144.310181 201.126999 68.543671 203.142334 76.133415 207.131561 42.630798 209.129547 78.299202 211.148636 260.20874 213.129135 131.015381 213.160904 176.486206 215.143463 75.059242 217.157364 99.166573 223.146896 109.969559 225.165222 105.45388 227.144775 149.55159 227.18074 46.367561 229.155411 199.658005 231.174484 85.210991 235.150284 151.573257 235.167572 90.040405 237.163498 277.223297 239.14386 140.601166 241.159439 98.296219 244.177353 63.97356 245.192093 49.834145 247.174179 73.367744 249.16658 79.294289 249.185745 58.790726 251.181503 115.211792 253.194778 340.190796 255.175888 187.062744 255.210236 196.421585 265.196472 84.204857 267.175201 109.372269 267.209229 335.287354 269.189758 263.393219 271.205322 592.517822 273.184784 69.085861 277.195251 426.559967 283.208893 80.438652 289.181458 45.897217 295.205536 991.713196 295.213379 108.398888 313.216278 918.159607 331.227264 1361.74939 355.227356 121.953423 373.236633 136.031494 373.248108 111.66452 END IONS BEGIN IONS TITLE=CCMSLIB00016267610 PEPMASS=372.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=602306-29-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22) INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267610 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267610 SCANS=3697 43.05368 135.471619 67.041649 119.036842 80.039513 32.57481 83.059891 411.210724 83.075371 84.240227 91.040413 190.229889 93.043823 165.619736 94.052788 1580.563599 107.059845 3119.096191 108.043663 568.912231 108.055222 3610.606934 109.064034 153.002899 117.057442 845.780273 118.05201 1392.646118 120.053978 131.639664 121.063072 593.930664 130.063232 200.138535 133.062378 355.738342 134.070663 31491.9375 134.084183 185.193802 135.056778 84.833458 144.068634 909.750854 147.066238 155.851883 148.075165 306.607758 159.066193 949.456421 160.071487 411.925446 162.067291 68.675751 169.061829 709.855469 170.070923 561.49585 174.078369 382.924072 182.070099 329.054504 209.082291 1678.324097 209.095169 287.248322 210.103485 1010.439026 223.05217 429.19516 223.096893 610.671265 224.107315 126.127029 250.108932 18178.429688 250.117966 179.009552 250.127197 112.815041 251.116608 42717.980469 251.136459 193.442856 251.269699 12.342669 262.061127 75.036842 266.100586 147.832703 278.140045 318.034576 293.1633 743.49054 329.817688 14.407518 330.07312 123.646156 330.102539 213207.6875 330.123718 17206.449219 330.259247 126.100945 330.640564 748.124451 331.360352 46.425941 331.391785 17.240976 331.617706 36.648384 332.137848 74.80545 333.594116 13.14812 357.123383 141.332336 372.148743 4277.909668 END IONS BEGIN IONS TITLE=CCMSLIB00016267611 PEPMASS=266.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PARETHOXYCAINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3 INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267611 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267611 SCANS=3698 34.070728 31.814545 42.033173 244.519821 44.048866 3995.957764 44.055397 56.548893 57.337234 22.430277 58.065506 46.762409 65.037781 3376.767578 65.043465 39.342018 70.064445 188.124878 72.080193 4991.362305 72.088364 102.866318 72.35482 11.225025 93.03299 4409.138672 93.042015 99.156021 93.0494 92.77047 100.104408 21.976885 100.111816 8942.277344 100.120659 92.041245 100.127129 34.823589 101.007729 12.922256 101.119186 42.227592 111.043411 684.024048 111.053635 31.451807 120.983971 38.435474 121.007553 52.881844 121.028152 22737.828125 121.03994 1800.023071 121.115486 23.58534 121.406479 13.166536 121.902199 14.968266 137.060822 91.242775 149.059448 6554.467773 149.068253 49.268837 149.073792 82.645004 150.133194 12.576974 165.054733 2235.595459 193.085892 4753.25 193.09996 38.756538 194.095169 23.46034 266.177673 20.880602 END IONS BEGIN IONS TITLE=CCMSLIB00016267612 PEPMASS=332.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=zotepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3 INCHIAUX=HDOZVRUNCMBHFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267612 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267612 SCANS=3699 42.033134 2404.253662 42.039787 136.771667 42.455074 17.257637 44.048859 5978.78418 44.057274 49.02449 56.048973 1562.893799 56.055836 84.848518 57.056709 2530.317871 61.780399 89.637344 70.032196 38.791882 70.064568 8615.802734 70.072235 68.582916 72.029633 22.853542 72.058022 231.511032 72.06752 147.905777 72.080383 88130.164062 72.090546 1651.317505 72.20472 24.478895 72.326973 269.407928 72.332336 194.78891 72.490601 16.033215 72.502403 28.392702 72.564415 11.839628 72.675125 26.467821 72.690971 53.831573 72.696686 11.922976 72.70578 15.944483 72.754417 21.024345 72.907394 51.698887 73.077026 217.593857 73.676331 25.053135 77.793015 16.73888 199.034851 69.114525 231.007324 39.718498 258.997223 190.539795 END IONS BEGIN IONS TITLE=CCMSLIB00016267613 PEPMASS=313.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=granisetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2 INCHI=InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23) INCHIAUX=MFWNKCLOYSRHCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267613 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267613 SCANS=3700 21.546583 89.194176 41.037815 731.968567 42.033432 2776.194336 44.048954 2821.989502 53.037693 927.824341 54.032604 412.049927 55.053432 3537.078613 57.056271 406.973145 58.064167 2727.802734 65.0382 1623.416138 67.053497 5252.104004 67.061996 191.412903 68.048851 3555.206787 70.064575 111874.476562 71.061516 142.434387 77.037964 5751.129395 79.053574 52204.382812 79.656059 12.795089 79.97879 14.781268 81.069313 34553.027344 82.06459 10397.017578 84.080307 8305.988281 91.053421 8406.550781 94.06459 1712.102783 95.084167 647.526855 96.080139 26338.019531 104.048386 4519.105469 105.068954 2769.301025 107.084991 5734.479492 109.100822 3578.278809 110.095734 6921.985352 112.111649 11144.214844 114.294182 46.336151 131.060669 1216.524292 138.128204 149243.625 158.070572 605.980225 159.044632 109.36071 159.054947 81155.71875 159.832092 30.844204 176.082397 1197.189087 283.162903 1087.121094 313.202301 24683.494141 END IONS BEGIN IONS TITLE=CCMSLIB00016267614 PEPMASS=284.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ethylbenzhydramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H25NO/c1-3-20(4-2)15-16-21-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3 INCHIAUX=YJBNEIXMFLQJPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267614 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267614 SCANS=3701 55.053646 34.231499 141.069946 67.543259 152.062149 522.502502 152.073853 51.653393 165.069107 462.211945 166.06955 58.804863 167.085678 1794.974854 END IONS BEGIN IONS TITLE=CCMSLIB00016267615 PEPMASS=423.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0873 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CC1)c1cn(-c2cccc(C#Cc3c[n+]([O-])ccc3)c2)c2c(cccn2)c1=O INCHI=InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31) INCHIAUX=JJWKQXNHYDJXKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267615 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267615 SCANS=3702 39.022423 26.817587 41.038883 120.171806 63.02179 56.684765 78.033325 108.35273 90.033745 100.770966 121.100822 26.493017 139.054214 346.331848 144.454147 21.156023 145.03949 139.816345 173.033554 46.527325 177.056427 222.992798 178.058334 42.19622 220.060791 46.74894 242.080811 59.584538 253.077621 54.829788 254.079971 30.724066 255.090027 23.623768 266.083984 65.077187 267.093811 275.27121 278.068176 11.581063 281.096039 81.836044 282.102875 71.107529 292.079224 70.023544 292.087921 629.668213 292.097412 45.048084 293.09491 2017.156372 293.111053 77.403107 310.09848 95.655357 311.10083 41.000916 320.081482 167.751358 321.087921 505.447052 321.100189 74.792686 322.096436 1481.476685 322.113464 14.158494 322.119659 24.202171 323.10498 53.986446 338.081268 74.354774 338.094086 356.174225 338.101074 86.280708 347.092255 118.918617 348.073059 137.124969 348.081299 153.381607 348.098175 82.763802 348.112854 53.834938 349.084747 6021.708008 349.105652 227.898865 349.111237 127.31649 350.112823 44.324165 352.10672 31.151564 365.099731 53.083885 365.104614 307.725128 365.929199 27.863852 366.025208 17.329124 366.087738 46448.128906 366.110992 471.684753 366.339172 18.621145 366.943237 11.292884 367.053253 16.75564 367.073669 50.210056 367.107391 38.976856 367.269135 17.766483 367.363495 11.198674 367.462616 33.404102 367.614594 14.770247 367.950958 17.948589 368.101898 21.827595 368.134613 20.03413 368.218018 12.149315 368.49939 14.849195 384.074097 42.093952 384.098083 4827.508789 384.132233 41.261662 384.162842 42.823734 386.108276 31.429754 387.124603 30.803701 388.134735 41.621822 389.137909 50.720909 405.133698 566.715698 END IONS BEGIN IONS TITLE=CCMSLIB00016267617 PEPMASS=435.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=209410-46-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267617 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267617 SCANS=3704 32.410049 24.944952 101.00956 35.644073 101.019119 12172.458008 101.028694 280.672028 101.58654 14.734188 101.852112 21.572536 144.788956 57.190453 144.976898 124.895615 144.991577 45840.097656 145.004883 259.440887 145.086212 11.419106 145.16568 10.497663 145.664246 14.275565 145.863037 80.633171 145.878067 27.57691 146.309006 11.263568 146.987122 692.848083 208.973328 41.951145 235.989594 58.77985 252.023376 68.977203 256.027618 1318.592773 264.993195 70.66256 266.990448 48.06562 266.998138 36.751434 286.992828 217.670273 290.995758 109.389832 292.996033 68.473557 382.979614 74.291054 408.979492 592.44928 410.973175 132.478073 415.982635 140.837418 417.986115 105.231613 435.200165 31.370512 435.987549 3511.842285 436.01947 86.701508 438.003693 29.841063 438.02478 42.027157 END IONS BEGIN IONS TITLE=CCMSLIB00016267619 PEPMASS=275.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indolophenanthridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1Cc2ccccc2C2c3c4c(c[nH]c4ccc3)CC21 INCHI=InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3 INCHIAUX=WRNKIDLXXXIELU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267619 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267619 SCANS=3706 44.050419 63.356617 103.055717 158.851471 105.071236 100.980263 115.055107 163.152512 129.070541 121.170639 130.065887 266.563843 132.082947 47.865784 143.071594 74.152046 144.080063 194.599686 154.064575 223.824905 165.070541 61.483463 170.084503 286.262207 194.090897 49.876526 204.081879 144.711975 215.08403 376.96286 217.083115 100.205788 217.090149 353.737 217.100998 489.865906 229.088562 66.397232 231.104538 130.925201 234.128052 2192.655762 243.107254 175.788345 244.112152 2064.19043 245.093903 51.173553 246.127686 496.513763 259.122803 86.486862 260.127014 250.079605 273.137238 67.180977 275.154633 1038.86731 276.148682 35.30653 276.164337 29.415194 END IONS BEGIN IONS TITLE=CCMSLIB00016267620 PEPMASS=504.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB 268091 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1(C)CC(OC(=O)CSC23CCN(CC2)CC3)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O INCHI=InChI=1S/C29H45NO4S/c1-6-26(4)17-22(34-23(32)18-35-28-11-14-30(15-12-28)16-13-28)27(5)19(2)7-9-29(20(3)25(26)33)10-8-21(31)24(27)29/h6,19-20,22,24-25,33H,1,7-18H2,2-5H3 INCHIAUX=YCLRVZOPBZJOCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267620 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267620 SCANS=3707 55.054443 87.841805 79.054893 33.624683 81.069962 79.468498 82.065147 260.711945 93.070816 57.547611 95.086472 53.91993 100.021606 23.920784 104.020363 59.07761 105.070335 120.376732 110.09594 143.151199 111.10363 179.807983 112.111885 62.567993 114.048332 62.237347 115.044319 528.474365 121.102943 51.576088 123.080246 46.871738 143.076981 978.846863 143.087982 14.033118 145.101624 50.348495 201.981873 10.790436 202.062439 139.580643 202.071213 61.193321 202.089813 41598.625 202.106934 354.362793 202.125412 23.414165 203.083176 86.755821 203.674728 13.111754 203.695953 11.805258 204.076355 53.227135 204.085602 1224.735718 204.147415 15.682291 504.314453 10658.202148 504.339478 33.772659 504.370209 15.579974 505.32132 15.069313 506.295929 26.497128 506.312897 423.12442 END IONS BEGIN IONS TITLE=CCMSLIB00016267621 PEPMASS=382.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=celecoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) INCHIAUX=RZEKVGVHFLEQIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267621 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267621 SCANS=3708 39.024857 106.514557 43.018906 39.736786 65.038864 116.234627 75.023186 773.181641 77.038002 129.553696 79.055008 90.258461 79.980476 371.773621 81.07074 168.975143 91.054604 762.87146 95.084946 142.341599 108.045288 128.31897 109.029221 134.895737 109.064384 58.206856 115.055275 313.276581 116.049477 72.352699 117.069931 576.846375 121.100891 53.107208 123.07843 43.577221 126.026077 65.181938 131.072937 722.982788 133.04538 52.703682 137.020767 73.648636 138.984299 154.756027 156.092331 47.153255 165.038498 509.678467 177.052063 88.295509 180.06134 228.313538 180.080612 90.04213 184.035995 97.638992 187.046967 74.882408 191.069443 71.613884 206.096985 42.107033 207.103546 257.91861 233.106918 257.707611 255.072296 151.40007 262.089813 104.987274 267.070892 152.708221 273.068054 116.995071 275.078156 369.535095 281.087463 211.982132 282.095734 577.036072 287.080872 258.521729 300.08728 1429.79248 301.093842 1833.744141 302.114075 50.404152 303.110443 2894.460693 311.068634 108.422401 342.071045 289.620117 362.077087 7535.67041 362.096008 140.443558 382.082794 10240.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016267622 PEPMASS=277.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Droxicainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)C2CCCCN2CCO)c(C)ccc1 INCHI=InChI=1S/C16H24N2O2/c1-12-6-5-7-13(2)15(12)17-16(20)14-8-3-4-9-18(14)10-11-19/h5-7,14,19H,3-4,8-11H2,1-2H3,(H,17,20) INCHIAUX=NVASAXNGHUPVJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267622 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267622 SCANS=3709 39.024235 89.782837 42.034973 621.510254 45.034214 2361.105469 45.464649 23.733833 55.054604 501.422028 56.04995 4526.377441 56.058865 108.812737 67.05526 496.206238 69.057823 437.484161 69.070969 124.536285 72.081474 438.167419 74.060867 282.121735 77.038063 129.567261 80.050201 193.722504 82.065735 1367.170776 83.065872 78.915779 84.081047 17879.564453 84.089943 189.003677 84.871712 12.595529 85.066498 80.60865 95.072693 94.389687 96.080139 120.018776 97.08857 544.576965 100.075829 12382.765625 100.08844 38.169987 100.222771 34.661114 105.070061 143.680145 106.078262 59.185001 107.072968 325.530334 108.080719 129.993423 110.097 2537.625 110.10936 76.016495 122.099594 67.129799 126.091301 539.66864 128.085831 93.630295 128.095581 73.698502 128.107086 85745.117188 128.120712 887.511719 128.215286 29.850168 128.43544 99.244461 128.597321 26.454378 128.74501 10.789166 128.76149 19.967289 128.945862 33.450867 129.103455 40.754814 129.279373 62.409733 129.406143 24.654682 130.573883 24.245365 132.081192 172.513916 150.091339 563.259644 277.192993 165.972122 END IONS BEGIN IONS TITLE=CCMSLIB00016267623 PEPMASS=369.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=193551-21-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1 INCHI=InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3 INCHIAUX=ZQUSFAUAYSEREK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267623 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267623 SCANS=3710 39.023579 99.077301 41.039375 122.148689 42.034775 1642.064575 53.002995 258.30127 53.039371 300.611572 54.03487 123.987762 56.04982 330.350616 57.033787 301.087891 57.045662 107.869629 65.038864 99.482513 68.050041 216.52739 69.021347 117.396133 79.054756 1478.726318 80.050697 380.923431 81.045036 635.937378 81.069954 4537.425293 81.080276 50.039261 83.030617 111.805679 84.044182 1382.16394 95.060493 665.928406 107.048698 89.300995 107.062637 196.053604 109.039993 1400.435303 120.059914 44.632832 121.039848 100.493576 122.041046 405.923218 123.056221 260.116089 124.056076 642.938965 132.055679 353.791779 133.045029 3952.075684 135.042984 604.142822 140.045624 105.506508 141.046509 102.298508 147.062958 47.376133 148.053162 252.684113 150.066681 2673.293701 150.080719 48.513664 152.415375 32.424278 158.039307 298.201782 160.045425 67.530449 160.055405 4664.210938 161.041458 100.149696 172.060043 87.319763 173.049332 102.590965 174.070694 374.475677 175.062943 221.285141 178.065201 360.575409 179.06543 74.423126 186.057999 124.286407 187.066895 4656.86084 187.080673 70.251015 188.078445 170.801895 189.047119 120.680222 199.067612 670.007446 202.077881 551.790588 211.06839 52.005062 212.064362 148.789597 214.075668 98.018166 217.077728 46.225636 228.093582 1387.641846 230.072723 2736.203369 239.074219 123.361893 240.0569 238.442657 241.061813 80.00499 242.069443 139.345337 243.10527 198.993393 244.087769 229.992722 255.072632 70.201241 271.013641 121.050819 271.100098 78405.015625 271.111542 37.14093 271.119354 864.012878 271.249512 63.250103 271.577789 80.362442 271.588043 65.888405 271.952576 42.89315 272.216553 10.031218 273.011414 30.17592 END IONS BEGIN IONS TITLE=CCMSLIB00016267624 PEPMASS=302.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALE-0540 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO INCHI=InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2 INCHIAUX=SURCGQGDUADKBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267624 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267624 SCANS=3711 45.034222 153.705582 151.042236 411.633972 153.035492 104.712502 153.05986 88.37001 154.053116 72.966682 167.036942 152.641006 179.036057 335.958862 182.037216 245.264053 196.0392 172.65213 197.047394 1002.377197 200.037186 112.20533 212.058228 478.085052 225.029007 649.368896 226.026535 85.814346 238.067749 75.893745 238.075531 181.178986 243.039703 1266.613647 256.034058 429.672272 258.052155 221.352844 284.067841 203.532547 284.074738 79.947655 END IONS BEGIN IONS TITLE=CCMSLIB00016267625 PEPMASS=324.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALE-0540 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO INCHI=InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2 INCHIAUX=SURCGQGDUADKBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267625 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267625 SCANS=3712 81.066864 132.0 88.93763 103.0 149.887878 11.0 279.092682 55.0 650.017822 11.0 789.166016 11.0 836.218567 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267626 PEPMASS=290.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dyclonine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3 INCHIAUX=BZEWSEKUUPWQDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267626 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267626 SCANS=3713 38.015694 44.951477 39.024254 321.950531 41.039417 524.006775 42.034786 559.02301 43.054966 60.793678 44.050125 1285.888672 44.05835 22.848406 53.038895 43.055233 55.054874 5736.237305 55.060631 38.836296 56.050945 353.264038 67.055748 119.739746 69.056519 54.038071 69.07048 2147.383057 69.076096 55.416016 69.08075 35.221313 70.065651 8726.920898 71.062645 30.491846 79.05452 65.203514 82.065941 97.322685 83.073105 472.116089 93.034286 86.770927 94.065315 73.025414 96.08136 1024.039307 98.018204 24.59004 98.037254 23.266653 98.045471 55.337345 98.055244 43.794243 98.065598 20.187723 98.085716 78.669106 98.096626 92847.828125 98.108688 1354.494385 98.384346 157.38858 98.390434 133.416107 98.519508 32.776428 98.534164 10.280063 98.622269 22.248344 98.659248 14.725348 98.680557 12.366559 98.692749 32.260811 98.70063 12.52712 98.742973 10.153295 98.772102 17.147646 98.782486 16.14924 98.798599 21.873148 98.826965 21.07025 98.89608 20.447594 98.926933 14.16418 98.937317 13.911127 98.944168 13.050093 98.975128 15.301359 98.99321 20.39888 99.004997 21.632978 99.05426 27.307919 99.083366 10.374583 99.094566 53.344444 99.140587 11.197963 99.152161 14.649185 99.158546 16.216724 99.184975 16.830795 99.195702 18.587872 99.214432 22.574175 99.252411 14.140337 99.364212 25.651318 99.459274 24.039816 100.133217 15.652873 121.029015 360.114502 121.039993 159.794693 END IONS BEGIN IONS TITLE=CCMSLIB00016267627 PEPMASS=415.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-911543 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C INCHI=InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27) INCHIAUX=JCINBYQJBYJGDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267627 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267627 SCANS=3714 43.019802 63.497231 55.054752 401.540161 55.060997 48.187172 67.054619 59.500599 69.034615 53.255596 69.071121 68.663795 79.053566 24.208948 83.085396 248.258316 93.070557 48.08316 97.101311 315.60553 107.086708 145.583893 125.096207 292.431305 END IONS BEGIN IONS TITLE=CCMSLIB00016267628 PEPMASS=455.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-911543 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C INCHI=InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27) INCHIAUX=JCINBYQJBYJGDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267628 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267628 SCANS=3715 79.0569 35.237984 83.085381 62.425072 97.101776 43.440647 171.101837 47.47348 211.09523 117.747803 212.083023 28.305401 245.128845 32.543179 267.119385 107.218956 455.227295 267.054352 456.261047 25.71026 END IONS BEGIN IONS TITLE=CCMSLIB00016267629 PEPMASS=446.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SAR-100842 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267629 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267629 SCANS=3716 55.01815 104.194702 65.039139 160.292191 67.05471 271.990753 77.03904 237.667648 79.054947 94.920876 80.024498 46.712666 91.054382 974.232422 93.034531 115.408157 95.049706 339.257172 95.087105 50.571777 103.053535 95.648712 105.037407 37.768688 105.07132 152.660339 108.020821 383.790955 115.052979 42.869408 117.069809 815.835388 119.085968 6946.266602 119.093758 102.642395 119.098305 68.015945 119.88269 10.758296 120.207466 22.179235 123.043991 1951.465942 131.085663 102.533821 132.081207 228.611923 133.100937 329.837646 136.016724 99.574127 141.053284 102.909546 151.038818 7105.722656 151.051224 491.365387 152.644348 13.158282 181.098419 62.24316 269.060669 66.476845 269.107422 56.152397 269.117126 12370.625977 269.137085 58.710701 275.161682 44.133831 447.273621 50.631744 END IONS BEGIN IONS TITLE=CCMSLIB00016267630 PEPMASS=468.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SAR-100842 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1 INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31) INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267630 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267630 SCANS=3717 97.064644 150.0 119.0849 385.0 133.098633 129.0 151.04187 84.0 269.115875 148.0 308.128479 203.0 309.109253 304.0 433.23877 77.0 468.179413 49.0 469.179077 171.0 614.510132 11.0 1194.064697 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267631 PEPMASS=429.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lotrafiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1Cc2c(ccc(C(=O)N3CCC(C4CCNCC4)CC3)c2)NC(CC(=O)O)C1=O INCHI=InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29) INCHIAUX=PYZOVVQJTLOHDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267631 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267631 SCANS=3718 77.03759 62.089645 91.053497 88.310089 104.050415 172.399734 117.055847 202.119522 118.064789 89.250328 130.065598 409.34964 132.044434 4444.843262 134.062241 232.138138 144.04509 164.328705 145.074539 1257.833008 158.059738 797.115356 169.167206 89.349937 171.085739 199.148087 173.070831 10051.110352 173.084061 143.62883 189.102448 186.458191 199.085846 231.488068 201.065674 12547.239258 202.052032 320.817535 217.097061 160.698547 243.076157 13303.25293 243.102448 116.797966 261.039917 61.779552 261.087036 67547.648438 261.106995 657.720459 261.556122 14.300132 262.831085 28.01992 263.495941 10.669987 341.231262 248.206543 369.228241 457.748169 393.171661 10.330013 429.24765 90.190567 END IONS BEGIN IONS TITLE=CCMSLIB00016267632 PEPMASS=279.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=triprolidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1 INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3 INCHIAUX=CBEQULMOCCWAQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267632 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267632 SCANS=3719 51.02256 346.774872 65.038048 448.415924 67.630211 28.792145 78.032982 940.965759 79.053146 254.473511 84.080048 100.644966 89.037888 669.68042 91.052177 255.367599 92.049149 1579.487183 92.058434 235.879501 93.056664 2628.881104 103.054047 295.933105 105.06958 2585.873779 115.054909 1199.64563 116.04882 1086.495239 117.056862 2275.429199 128.061844 433.545746 129.069366 1317.04126 130.064163 146.084427 141.068832 150.14888 165.069275 636.565186 167.073257 1993.046143 178.075546 65.522057 179.083801 110.081329 180.078491 564.233032 181.087875 860.579041 181.102997 79.681847 190.079498 78.591591 191.070984 237.956787 191.084229 132.111557 192.0802 2617.678711 193.014832 14.573127 193.088364 19894.6875 193.097763 122.558113 193.109299 145.906113 194.083374 186.965378 206.097061 539.738831 207.104111 2152.907959 208.036697 41.576782 208.086853 123.889717 208.10112 260.358307 208.112381 53985.769531 208.125153 88.061012 208.130661 379.314728 208.333496 10.951735 209.328201 16.249977 209.3927 15.614509 209.780121 32.662365 210.13118 64.851654 END IONS BEGIN IONS TITLE=CCMSLIB00016267633 PEPMASS=437.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE [CCS=211.026]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN(S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1Cc1cc2c(ccnc2)[nH]1 INCHI=InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2 INCHIAUX=PLWVUIRWJVKSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267633 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267633 SCANS=3720 52.018017 39.06432 78.032654 116.699783 99.055946 64.685631 104.048653 502.945953 105.044167 117.960274 108.001915 40.118252 118.051323 59.060429 119.059875 381.731354 126.321915 35.833652 130.051956 94.730324 130.971695 18.659527 130.999954 13.898697 131.043533 112.13723 131.059906 43089.53125 131.07399 312.767578 131.392136 14.343884 131.399338 24.038557 131.895828 22.403473 131.965317 26.515932 132.01091 25.455854 132.017639 11.17312 132.056412 231.496811 132.081482 239.824326 132.141922 24.926582 132.239792 32.913933 132.970322 22.232969 133.020432 10.478889 133.445251 18.782972 133.718536 21.65712 133.777542 27.649826 142.969055 72.123657 144.053253 37.475487 144.05838 46.521854 144.067429 283.830353 145.076508 644.952332 146.071304 1535.400391 146.084763 165.612457 147.081848 93.09111 148.086441 215.027298 156.069427 47.908604 157.062042 109.497696 158.045471 78.683006 158.070847 514.320251 158.083588 48.936451 159.054062 140.284897 160.086655 678.39209 169.078934 55.894756 172.087128 264.91568 174.065948 1975.588257 174.103348 431.936127 175.075836 89.852951 184.086945 54.887943 187.075058 397.840393 187.096436 67.74826 188.108215 83.046165 202.120819 130.767914 206.931305 182.100571 213.091492 91.521896 213.111771 98.077866 213.119339 107.358971 214.119263 36.117027 229.108719 3947.727051 231.140564 29.947163 279.002808 12.336684 290.996643 63.039066 436.976624 37.693375 437.050385 18301.824219 437.075531 101.499176 438.09671 21.110388 438.251068 21.260479 438.29895 44.048332 438.492981 19.609175 439.090942 17.230963 440.028625 11.059851 END IONS BEGIN IONS TITLE=CCMSLIB00016267634 PEPMASS=474.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCX354 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1 INCHI=InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25) INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267634 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267634 SCANS=3721 23.946003 20.0 25.641241 20.0 30.220968 11.0 36.656376 12.0 37.790897 11.0 43.449127 11.0 44.72134 11.0 49.05209 11.0 52.484943 11.0 53.711796 11.0 80.946762 77.0 92.321281 11.0 95.339592 11.0 121.10244 82.0 125.075218 11.0 126.590378 11.0 135.309586 20.0 136.969879 124.0 142.633545 11.0 151.152954 11.0 154.531494 11.0 163.53862 11.0 174.108154 11.0 176.854462 11.0 198.074951 81.0 199.053177 90.0 208.573059 11.0 225.422302 11.0 255.339859 12.0 256.787506 11.0 262.038971 11.0 263.169006 11.0 271.519958 11.0 286.408112 20.0 291.620026 20.0 304.54834 11.0 307.71402 11.0 316.973633 11.0 370.971893 11.0 373.11673 11.0 418.840363 11.0 430.126923 11.0 432.044373 11.0 432.11618 11.0 441.893646 11.0 441.946472 11.0 449.706451 11.0 465.266357 11.0 468.986786 11.0 472.407898 23.0 473.183136 27.0 474.0513 51.0 474.11145 89.514084 474.142303 1206.214233 475.166748 64.0 475.687286 38.0 476.136993 1050.64856 477.456512 52.0 489.157959 12.0 497.992859 11.0 500.055878 11.0 503.207703 11.0 506.14328 11.0 506.680511 20.0 528.72113 11.0 532.889648 11.0 578.357117 11.0 591.835876 11.0 594.069336 11.0 658.234375 11.0 668.476624 11.0 696.026733 11.0 713.387512 11.0 714.629761 11.0 718.043091 11.0 779.715149 20.0 791.212402 11.0 821.070679 11.0 847.782898 11.0 848.36377 98.0 895.03186 11.0 925.050659 11.0 991.869019 20.0 1011.073975 11.0 1100.629395 11.0 1126.393433 11.0 1146.172607 11.0 1159.589844 11.0 1216.010254 11.0 1264.885132 11.0 1270.723389 11.0 1288.927979 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267635 PEPMASS=452.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCX354 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1 INCHI=InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25) INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267635 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267635 SCANS=3722 56.049171 97.002739 69.044807 459.461823 70.065094 674.666992 78.033852 845.556152 94.03965 1717.018311 94.051476 63.20446 98.06218 47.003307 103.029198 148.74292 105.044891 1372.327026 116.051338 131.826553 117.045021 253.798233 123.056145 44.87706 130.040253 830.897949 134.067596 62.080639 144.056076 611.315002 149.082932 282.649963 154.003387 144.25 156.055862 285.477264 157.934982 63.540367 162.092148 39.097576 168.020767 158.680054 170.035339 257.27652 170.073624 229.924393 171.066254 5878.629883 172.061569 27.280493 174.091583 46.953117 184.048782 94.206329 184.054199 76.29995 186.050507 59.289417 196.051636 303.180115 198.048431 62.092747 198.077133 22918.396484 198.092209 120.62664 198.887024 21.465872 199.07074 215.381287 199.441147 26.661652 200.12352 23.319138 211.06192 27.065868 212.046432 158.990723 212.094055 131.098129 223.06424 68.632797 225.079102 219.778244 226.073166 3473.276855 226.082504 16.322842 227.094864 921.548035 227.905106 22.49773 228.095551 128.644287 232.118469 56.490536 237.079117 21.457975 239.094009 1267.755737 240.092163 19.519754 241.089813 128.283524 252.066833 34.275314 269.114807 618.091797 270.109283 31.574677 343.835846 25.836771 409.119019 166.773926 450.145477 47.105167 452.140717 195.13179 452.15976 14419.31543 452.185364 24.093233 452.224609 14.696247 452.394196 15.752504 453.197052 44.278999 453.2117 13.864573 454.000397 11.828143 454.185822 48.04892 455.121246 10.199096 END IONS BEGIN IONS TITLE=CCMSLIB00016267636 PEPMASS=405.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VX-702 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1 INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29) INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267636 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267636 SCANS=3723 140.043686 40.302086 151.034439 117.382767 158.038498 184.89183 163.03241 128.459198 170.038818 33.987354 185.05098 68.394981 190.045929 792.616272 191.043274 61.586601 205.057693 47.065639 233.051025 281.134918 251.064041 319.978577 319.087158 46.24905 342.084198 988.612854 345.052094 81.18074 345.066895 434.301208 362.090729 2994.020996 362.106628 61.986084 362.12149 46.564857 368.07135 60.221546 388.070465 661.344727 405.099274 67.956429 END IONS BEGIN IONS TITLE=CCMSLIB00016267637 PEPMASS=464.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6904654 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1 INCHI=InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3 INCHIAUX=WQZUOBIIPDZRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267637 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267637 SCANS=3724 20.408648 10.629712 24.738306 14.397108 29.260456 24.191158 34.719276 12.514939 55.018845 26.651968 61.624245 26.321266 70.064346 91.676247 70.069733 25.845713 77.038902 312.144135 79.054123 814.272095 91.053894 537.250488 91.071953 43.611408 95.072594 85.724091 103.054138 273.368195 104.895668 40.238899 105.039642 19.6616 105.069664 7931.024414 105.078102 120.584679 105.084045 10.888016 107.085129 51.779053 115.054482 100.749062 116.056808 17.191414 117.068459 32.003319 119.084694 64.16864 123.080101 815.317749 125.137688 16.897367 129.0569 152.700668 129.069321 119.900352 129.835785 10.711196 130.064835 5001.692871 130.075195 23.862677 130.088867 10.009687 132.080032 81.339371 133.05545 42.656235 133.064545 29253.441406 133.076981 354.346985 133.083908 21.056513 133.091751 12.035492 133.160065 20.436144 133.619278 16.783695 133.667801 14.748149 133.883545 10.64941 134.061813 22.638958 134.20108 10.583323 134.209961 10.883291 134.540222 13.666527 135.123306 19.361156 142.064575 892.312561 143.074768 52.121693 144.081665 59.987965 145.101578 45.098106 146.097214 63.634304 150.092773 30.387514 155.086227 32.587635 156.067749 97.875839 157.076126 950.979675 157.090118 13.849613 157.098755 29.964832 157.964355 19.65152 158.083618 10180.625977 158.095947 57.950367 158.104248 78.169533 159.038788 14.730713 159.079681 19.46703 159.08725 28.841253 159.102234 48.216393 160.096756 96.867912 160.112473 215.805954 162.090164 29.63133 172.112839 61.045181 174.11644 17.697256 174.12706 485.905457 185.107254 23.457123 186.128693 92.191833 189.139786 57.192169 197.107849 290.825897 198.107147 38.537724 199.121964 129.705948 209.130554 51.255733 214.119583 54.114399 261.136688 36.571266 264.138885 148.923386 266.154968 31.879961 274.121918 43.68573 291.140106 22.488033 291.150726 138.184143 292.151306 29.481993 306.185547 594.822083 315.184814 107.966309 331.200439 19.738199 464.270905 340.935455 465.269135 52.738037 465.284058 22.444113 1225.800659 33.17038 END IONS BEGIN IONS TITLE=CCMSLIB00016267638 PEPMASS=486.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6904654 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1 INCHI=InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3 INCHIAUX=WQZUOBIIPDZRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267638 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267638 SCANS=3725 80.948273 38.61021 111.041718 15.7982 227.113861 20.249578 486.251434 206.256165 END IONS BEGIN IONS TITLE=CCMSLIB00016267639 PEPMASS=357.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=118288-67-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc2CC[S+]([O-])c3ccccc3-c2nn1-c1ccc(Cl)cc1 INCHI=InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2 INCHIAUX=WHMCSFWQVGJBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267639 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267639 SCANS=3726 51.022705 84.544151 75.023285 54.928497 79.017746 204.536774 90.030754 23.533321 98.998802 148.184769 109.009178 87.829857 110.999023 184.447388 111.015205 36.274353 115.053764 287.193695 115.06308 57.701763 121.009964 67.795929 126.010056 197.339691 126.993599 63.174141 128.062988 104.946678 134.020187 36.796143 138.011292 179.817993 139.005402 117.650612 139.05394 119.160934 142.065262 245.028748 153.057144 128.388809 159.023956 91.25927 162.036591 35.046749 170.061752 83.214729 172.03363 365.867584 174.035782 270.447479 184.022705 82.002716 186.037079 750.914795 188.01564 84.876045 188.02359 27.208426 188.031494 36.123215 200.029221 90.094002 201.050247 52.237988 202.029556 76.445419 206.033005 60.400642 214.031677 93.274559 261.050903 56.678291 265.057831 40.851936 279.074615 74.926086 287.002991 100.417267 307.063477 720.786194 308.074707 57.298447 308.081818 52.020359 309.058319 75.933167 311.040802 276.537842 311.062256 23.187622 313.020203 76.674103 325.020355 716.180542 327.014191 42.244587 339.03421 238.476791 339.182587 13.81763 340.043091 4055.058838 340.059601 74.125504 340.454529 32.490131 357.044678 320.417755 END IONS BEGIN IONS TITLE=CCMSLIB00016267640 PEPMASS=539.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-96795Y159D [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1 INCHI=InChI=1S/C26H28O7S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(28)29)34-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=PGZGQQFVPOZCAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267640 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267640 SCANS=3727 295.077087 3630.019043 295.088745 157.409439 461.138245 298.271332 539.117798 2208.141602 END IONS BEGIN IONS TITLE=CCMSLIB00016267641 PEPMASS=534.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-96795Y159D [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1 INCHI=InChI=1S/C26H28O7S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(28)29)34-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=PGZGQQFVPOZCAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267641 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267641 SCANS=3728 93.069305 245.963684 93.080025 108.967186 107.049057 186.639053 121.064644 3582.418945 131.045822 160.434631 131.085739 465.639709 145.065094 141.020706 165.036942 1774.310303 179.051498 220.787506 189.072891 268.05246 224.116425 97.967186 249.127701 475.065582 283.115295 469.538177 437.142273 175.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016267642 PEPMASS=534.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Celivarone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(C(=O)c2ccc(CCCN(CCCC)CCCC)cc2)c2c(ccc(C(=O)OC(C)C)c2)o1 INCHI=InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3 INCHIAUX=ZCENNVQCOZQSGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267642 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267642 SCANS=3729 41.038723 387.577728 44.0494 1327.366699 57.069592 1984.427856 58.065372 281.056152 72.080933 877.550964 74.096291 1028.693481 84.080505 154.492416 86.096062 3180.442139 86.103371 110.82399 91.054146 646.608032 98.096619 249.096115 100.112015 755.081055 105.033524 286.186646 105.068428 355.795654 112.112053 229.224655 115.053001 534.437439 117.070145 302.755951 119.047951 342.973297 124.087448 126.650101 128.143967 197.532364 130.158234 1897.664185 131.048752 302.720367 131.085022 291.48056 133.103531 83.457878 142.158401 607.254822 145.064453 4870.787109 145.080124 205.765228 146.287231 43.248386 147.078857 165.933029 159.043671 372.187775 175.037979 153.937378 201.09137 119.203033 203.034637 725.550903 206.070847 122.582069 229.086075 448.494659 245.080658 1628.940918 287.130096 86.457878 319.132538 466.716156 335.125 94.46328 362.173248 224.920105 363.157867 1469.129639 418.238159 2997.179443 436.247742 2334.644043 474.300598 1112.496582 478.300385 175.127441 490.298004 98.802376 491.299042 121.615555 492.130585 36.344494 492.177765 40.186817 492.287476 327.784607 492.310486 33024.765625 492.336182 219.281876 492.512695 32.468689 493.481781 20.192223 494.40332 54.875809 494.522064 30.531313 495.90036 52.570202 534.284851 71.830452 534.33783 615.554138 534.35791 29127.322266 534.38623 261.151062 535.472229 39.491364 535.575989 38.101517 536.315735 19.293737 537.62793 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267643 PEPMASS=312.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NIH-8735 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN2CCC3(C)c4c(ccc(O)c4)CC2C3C)cco1 INCHI=InChI=1S/C20H25NO2/c1-13-19-10-15-4-5-17(22)11-18(15)20(13,3)7-8-21(19)12-16-6-9-23-14(16)2/h4-6,9,11,13,19,22H,7-8,10,12H2,1-3H3 INCHIAUX=MTDCZKOSLIRABS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267643 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267643 SCANS=3730 39.030334 62.104179 43.023464 2420.256836 44.054424 58.761955 65.040291 184.769913 67.056778 682.885803 69.07148 53.92754 95.03331 47.383728 95.049866 36904.210938 95.06012 324.782074 95.121002 51.44088 95.608192 10.842068 95.685593 11.232592 95.904587 23.955187 95.921722 16.234888 107.049896 117.97242 115.054558 87.70414 130.077896 43.583485 131.085876 182.403748 133.066147 314.773743 145.06543 292.376831 145.10144 209.444901 147.082016 73.374687 155.086716 93.683281 157.070999 15.806448 158.072037 252.768112 159.080032 352.649933 160.088898 68.108582 173.095398 693.963318 175.111923 530.835144 175.118225 106.666534 201.128204 118.97805 216.138382 786.41217 218.153412 4877.835938 218.162766 121.487183 218.172455 20.560802 218.192673 37.966583 219.149261 39.552483 312.196136 644.977844 END IONS BEGIN IONS TITLE=CCMSLIB00016267644 PEPMASS=312.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butofilolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(F)c1 INCHI=InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3 INCHIAUX=NMBNQRJDEPOXCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267644 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267644 SCANS=3731 28.723419 16.791117 37.014477 156.919495 39.02953 688.13147 41.044388 1042.393921 41.048752 149.30098 43.023945 290.061646 43.0602 527.872864 44.055382 552.758362 56.045349 40.445816 56.05307 20168.771484 56.062569 106.797348 57.036591 586.633301 57.049709 20.088297 57.068104 55.970768 57.073517 6848.936035 57.080925 89.63192 57.981026 12.008073 61.031414 42.188259 65.041351 732.339417 71.051292 280.565948 72.082352 18.425457 73.066704 42.561466 74.061966 15715.975586 74.071632 158.811447 74.548866 16.48204 74.947075 11.259039 75.003113 32.776558 75.024368 86.079399 75.058533 123.603645 77.040359 177.359909 90.931564 25.774721 90.984062 27.265188 91.043396 12.132662 91.055321 13850.700195 91.062225 26.053459 91.067139 110.498772 95.029266 165.730377 95.050827 14.924188 96.053444 18.159878 97.045609 252.387711 101.039299 43.409256 103.054588 278.691833 105.032875 88.809219 109.046005 2592.231201 109.058105 52.563156 111.06031 136.864136 113.039543 307.135895 115.055122 193.584045 117.071342 112.090874 119.051094 49.910553 121.044785 100.774719 123.024139 49.287666 123.035751 106.675835 123.060135 128.965256 125.040154 1995.404541 130.122055 139.850006 135.05838 42.599693 137.040421 94.19973 137.076569 553.239807 139.018799 358.740784 139.055389 806.918152 141.03479 272.601929 147.061783 39.88641 148.066772 66.716423 149.039566 1928.838745 151.055664 255.375122 153.034988 225.182068 163.056549 85.922516 163.091782 97.321243 164.050644 40.899956 165.070374 1108.382202 166.06424 86.233391 167.05098 256.245056 173.077621 74.673775 175.092819 17.066408 177.069763 33.796509 179.050735 381.888245 179.085693 213.121613 183.081177 1712.681274 186.0923 118.073074 191.085861 328.531982 195.082275 43.586864 203.088409 55.656189 209.097015 1692.783936 220.112656 33.486835 221.09697 3559.926758 221.118622 30.241961 222.097656 60.237812 238.124542 3088.188477 239.06311 46.628613 256.134613 5154.711426 267.058258 2157.104248 285.069092 55.800312 312.198242 256.646759 END IONS BEGIN IONS TITLE=CCMSLIB00016267645 PEPMASS=389.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=129314-29-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1 INCHI=InChI=1S/C20H24N2O4S/c1-27(25,26)22-17-10-8-15(9-11-17)19(23)13-21-12-16-7-6-14-4-2-3-5-18(14)20(16)24/h2-5,8-11,16,19,21-23H,6-7,12-13H2,1H3 INCHIAUX=GHACVBCUANDNID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267645 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267645 SCANS=3732 44.054943 314.438782 65.041306 70.998558 79.055977 253.525681 80.051971 75.45018 81.00177 143.999619 91.047287 147.322083 91.055023 24659.105469 91.064812 230.333359 91.165581 43.556278 92.396088 20.029837 92.624939 13.734787 106.065254 885.733215 107.073936 288.924957 115.054276 164.831345 116.052391 74.011147 117.0578 843.112671 117.069221 47.984772 118.065292 8651.180664 119.080788 162.73587 128.049026 539.791016 129.06958 127.066704 130.064743 243.914841 131.085083 1088.322876 133.075394 1185.040771 134.059433 71.826447 136.076126 280.345612 144.068253 1565.407715 145.067184 116.77166 145.075607 31367.886719 145.088974 321.612 145.604202 10.328889 145.966415 26.344793 146.072449 99.146408 147.090225 77.635551 159.081345 105.772766 162.079422 59.852303 184.043182 586.755066 186.090195 59.152355 198.054977 55.074417 213.06929 1497.795532 215.065536 116.26403 217.102325 198.667374 223.053757 98.635628 225.069214 15472.051758 225.085693 100.466805 225.884323 19.586161 226.061874 96.08976 226.197418 18.936911 243.081665 51.010647 271.714569 20.366125 301.076172 86.107368 313.13559 2290.314941 372.145172 2167.602539 390.159729 283.964172 END IONS BEGIN IONS TITLE=CCMSLIB00016267646 PEPMASS=288.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NIFURTIMOX [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1 INCHI=InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3 INCHIAUX=ARFHIAQFJWUCFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267646 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267646 SCANS=3733 42.039688 249.041397 43.023857 53.313297 56.053139 134.372284 66.037086 148.208527 68.05191 338.509705 70.067398 271.862762 79.018028 89.531494 80.051216 198.179565 82.066666 815.379211 82.07415 57.242298 84.081818 142.626205 86.098068 264.875153 93.022514 46.887779 93.045891 168.306625 94.028046 151.282516 105.996384 327.846283 107.060074 121.08297 108.045265 81.20858 121.039719 151.269897 124.027603 293.326385 134.027008 83.880829 138.02829 77.078316 148.042862 211.792282 182.057159 89.581337 213.068253 149.570587 271.062012 404.009521 END IONS BEGIN IONS TITLE=CCMSLIB00016267647 PEPMASS=445.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naveglitazar [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27) INCHIAUX=OKJHGOPITGTTIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267647 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267647 SCANS=3734 52.578026 10.502843 123.042007 128.434616 445.166229 207.900131 END IONS BEGIN IONS TITLE=CCMSLIB00016267648 PEPMASS=440.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naveglitazar [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27) INCHIAUX=OKJHGOPITGTTIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267648 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267648 SCANS=3735 79.055908 102.0 81.071472 275.095459 91.055481 767.278931 93.034088 373.645111 95.049561 239.114273 103.054344 510.458618 105.0709 385.197906 106.040665 402.146606 107.050003 1418.139038 107.086395 243.401489 109.065742 142.983459 109.10183 240.387955 115.053986 222.287216 117.069489 137.363159 119.048714 1242.080566 121.065102 163.853394 123.044586 1958.855713 123.080124 123.048866 128.06192 568.084229 131.085739 384.355621 133.06398 543.287231 133.072784 130.314285 134.072357 5971.563477 135.044968 215.366165 141.069397 835.472351 143.084869 503.776123 144.056137 165.577438 147.080063 285.136078 149.058395 287.951874 153.070374 250.18721 159.080902 1321.891479 161.095703 451.041351 163.075089 5495.846191 165.054871 493.038788 171.080276 629.785339 177.053543 245.729309 181.06427 221.751114 186.067505 275.492493 191.106476 299.453247 197.058899 263.74704 199.075089 5227.680176 199.091583 66.479698 205.085815 1704.519409 205.098373 69.151878 209.098511 244.463898 212.080093 103.766914 225.092667 78.829323 227.105469 1117.425171 237.091721 239.975937 237.100067 86.848122 239.103989 105.452629 252.116394 167.287216 345.145813 481.14209 377.30072 102.793983 END IONS BEGIN IONS TITLE=CCMSLIB00016267649 PEPMASS=282.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8742523 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21 INCHI=InChI=1S/C12H19N5O3/c1-9(2)19-8-18-4-3-5-20-17-7-15-10-6-14-12(13)16-11(10)17/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,16) INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267649 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267649 SCANS=3736 37.006882 132.298279 39.022964 152.801376 41.039257 657.848694 42.033276 74.222351 43.029755 371.851562 43.054821 1416.096436 44.014816 47.41024 45.034836 269.538544 52.018303 110.210648 54.021908 71.153091 55.029522 1810.402954 55.036831 73.232689 55.053951 90.526695 59.049156 287.081635 65.014565 78.056511 66.021492 339.558624 67.029465 734.935242 68.013298 115.077194 68.024368 469.147644 68.049477 161.58902 69.04361 139.355362 70.06488 75.868729 73.064178 77.523682 80.024208 781.422668 80.029953 74.871986 81.032219 1739.711182 81.040611 127.380836 83.024567 209.497894 92.024376 444.981689 93.043884 256.195862 94.039955 2199.530518 95.034676 257.13089 95.0606 139.806595 97.052429 422.817017 106.040543 75.659019 107.035049 1868.511963 107.047653 63.424736 108.019104 208.663818 108.035698 115.071915 108.043221 3913.307861 108.05584 179.224442 110.034859 542.462341 110.070572 122.1185 111.057014 57.343269 118.040009 160.455414 119.03524 956.285522 120.043266 1018.856384 120.055534 560.520569 121.041542 56.903866 122.068924 80.981537 123.029137 154.42952 134.045914 2465.52832 134.057983 66.807304 135.031509 172.307358 135.042267 118.321594 135.054108 11854.530273 135.067261 482.068878 136.052689 241.341064 136.07457 31.016846 137.047058 446.589752 137.065155 175.359177 137.081055 46.967026 145.051025 143.749146 147.053802 1160.789307 147.066895 58.443466 149.082291 94.812332 151.050171 784.153809 152.056534 6660.213379 153.053879 53.288609 162.077072 921.172485 164.056488 3783.348145 165.078156 417.268036 174.077652 221.880402 177.077576 63.62664 177.103409 184.719086 192.08754 2911.574707 192.104218 44.501022 204.088791 183.864777 210.098938 1731.062012 222.099167 2744.689453 223.099472 194.0867 224.117126 57.668564 252.143524 113.823738 252.147186 77.811134 END IONS BEGIN IONS TITLE=CCMSLIB00016267650 PEPMASS=390.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gemifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN INCHI=InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27) INCHIAUX=ZRCVYEYHRGVLOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267650 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267650 SCANS=3737 39.025059 62.096748 42.034801 102.499939 44.049953 747.232178 54.034943 85.403152 56.049835 196.299606 67.041046 43.788822 68.049141 115.829163 78.03334 128.451248 80.049713 148.593323 81.045967 75.765282 84.083801 64.017006 93.044395 79.385239 95.06089 379.562775 106.028572 72.078568 106.040291 51.243542 111.034546 43.228363 127.041557 40.627716 135.092224 306.372864 136.054977 50.91925 139.053833 73.221558 146.043121 47.801708 147.047272 264.702271 149.051071 90.205025 156.055847 54.16732 162.02211 41.848637 162.059601 118.483452 162.067596 47.853325 163.066818 304.444672 164.059738 64.871971 164.079636 71.16156 165.058701 81.230087 173.0784 53.288021 174.059799 102.148682 175.054565 104.584778 175.06694 919.968506 175.079407 60.50248 177.083557 72.059044 187.055237 61.677425 187.066101 60.738113 188.029221 55.210236 188.062805 38.377258 189.009094 93.384544 189.044952 36.752934 189.080368 116.766617 190.076981 160.711258 190.089157 520.062195 191.047516 90.659866 198.068085 36.629593 202.053986 49.414612 202.076508 119.79203 203.062332 59.977821 203.082184 209.742691 204.05629 404.525024 204.068756 61.110065 212.118927 53.132385 215.066574 83.268425 215.087143 54.712292 216.020386 92.132111 216.059357 111.67337 216.06929 39.668434 216.092957 81.88298 217.091019 137.391251 217.101181 940.665222 218.03389 227.86113 218.071762 129.338364 218.083786 50.015347 220.091354 45.252419 227.072784 57.175053 228.031021 33.650963 228.079025 51.413525 229.099289 43.560806 230.0495 149.347931 231.070053 39.322392 231.080414 149.440125 232.088516 618.329285 236.104736 52.58847 242.059174 48.015987 242.098969 38.372715 243.02861 75.497879 244.077759 86.386208 245.059662 125.435692 245.095459 1719.635376 248.05983 217.54425 252.076248 102.824631 256.068268 45.432049 256.076263 123.447357 256.114502 140.795486 258.067719 389.926025 258.0914 145.332458 260.125793 51.977131 264.102386 68.669502 265.105103 103.017494 269.079254 39.541775 270.091675 208.218643 271.062714 196.469269 272.083008 483.78244 273.091095 831.688599 276.06958 61.646851 276.080261 245.309784 284.071228 602.99054 284.090088 41.349632 284.102875 130.362061 284.113434 42.451122 285.137878 117.62825 286.097687 374.894379 291.0867 61.584743 291.101929 593.995728 292.085144 48.733871 292.095337 264.093903 297.072601 88.520714 298.112396 50.480377 299.117859 64.706642 300.088989 174.317612 301.073883 110.018318 304.108063 49.575809 309.096863 145.315567 311.093842 434.331207 312.101837 483.931854 312.125854 111.775848 313.119659 38.166431 313.13327 17110.087891 313.145905 96.743675 313.156891 76.216476 314.157227 45.165306 325.110657 166.813171 329.104065 97.304222 341.127777 164.130722 342.135345 419.457611 343.134125 50.128242 372.125793 64.782326 372.146667 14630.585938 372.16806 56.417725 390.156982 1609.390869 391.150024 92.693054 END IONS BEGIN IONS TITLE=CCMSLIB00016267651 PEPMASS=301.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=J03L4XRQ2R [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)(c1ccncc1)c1cnc(-c2ccc(F)cc2)s1 INCHI=InChI=1S/C16H13FN2OS/c1-16(20,12-6-8-18-9-7-12)14-10-19-15(21-14)11-2-4-13(17)5-3-11/h2-10,20H,1H3 INCHIAUX=AQVYQEWAZCIHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267651 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267651 SCANS=3738 41.039295 63.50428 43.017677 128.084259 44.979076 158.665268 52.030273 21.868509 53.038456 517.494629 56.979786 571.290588 58.99485 399.865875 66.04174 88.512497 67.043564 393.705383 67.054443 268.947266 77.039543 317.631439 78.033569 698.686401 79.041687 5694.661621 79.052361 102.355072 80.049286 6458.850586 81.046951 121.195129 82.028671 143.202271 91.054382 749.835083 93.057251 10647.880859 93.071243 18.435341 93.897408 12.748738 94.008774 22.806894 94.05278 11.014979 94.06498 24002.257812 94.07457 210.588806 94.079132 92.944954 94.584602 26.816736 95.062233 240.371216 96.044472 655.931946 98.989479 43.426971 104.049614 1129.24353 104.054077 177.190216 106.028595 79.509857 108.081131 163.238403 109.011543 67.983841 111.013252 2479.705078 111.020454 129.772888 118.065002 592.245483 119.071777 276.593262 121.011795 102.991577 122.040215 586.311157 122.053787 130.356384 122.059868 7944.032715 122.076675 76.608383 123.011856 147.404236 123.031815 90.568779 125.042213 146.293503 130.065186 97.963318 132.044373 1179.654419 134.006104 95.582382 134.01889 104.008003 134.041275 61.372997 135.025116 117.78141 135.049088 55.742607 136.021484 1682.466431 136.031036 206.394699 137.029404 2267.662109 139.001694 1016.935181 146.059448 238.63649 147.011078 63.880749 147.055313 282.75943 152.054108 486.821777 162.036697 447.357635 163.021545 88.421631 163.043335 56.2714 164.015671 86.766663 165.023926 73.96283 178.012527 428.695496 180.027756 1495.673096 180.048767 329.408173 193.035675 237.347214 206.006729 368.140961 206.043884 220.509445 208.022736 885.595642 208.036423 140.343369 212.087677 73.303833 222.036087 88.365311 232.059189 36.125141 242.041092 233.559158 244.059357 149.35878 256.058868 469.604004 257.049377 23.59428 257.055389 2083.652832 257.065369 88.926132 258.040222 59.512398 258.067383 201.846893 273.086365 1276.098633 283.069519 560.397095 283.078918 61.812916 284.066223 113.849258 285.048126 632.539001 285.059296 31.798044 286.057007 8661.449219 287.063324 43.71653 288.050293 32.371002 301.080261 3510.762695 301.099854 85.888802 END IONS BEGIN IONS TITLE=CCMSLIB00016267652 PEPMASS=388.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DV 7751a [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COc2c3c(cc(F)c2N2CC(N)C4(CCC4)C2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C20H22FN3O4/c1-10-8-28-18-15-11(17(25)12(19(26)27)6-24(10)15)5-13(21)16(18)23-7-14(22)20(9-23)3-2-4-20/h5-6,10,14H,2-4,7-9,22H2,1H3,(H,26,27) INCHIAUX=UGGPRXAHUOKTKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267652 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267652 SCANS=3739 39.023201 248.127441 41.039783 127.518921 53.038322 200.00383 55.017986 49.058487 55.055092 260.653503 65.038544 41.753506 66.047371 130.164536 67.054474 622.944824 77.038849 1913.327148 77.043533 87.483475 79.054626 1185.864258 80.049599 57.916775 81.069862 3326.619141 81.078613 14.420498 91.054108 1254.144897 91.07254 26.044428 93.069702 1083.825928 93.076897 48.116688 95.049332 67.695808 95.086227 40.187195 98.097412 66.964958 105.04422 106.148186 110.096153 83.830978 116.051361 22.536497 118.065178 93.033386 119.074821 88.548691 122.039215 66.320641 130.028351 73.474686 136.075195 27.38295 138.0354 137.027573 145.076462 348.783997 147.034866 647.215698 148.055679 37.058254 150.035431 150.142166 157.038895 102.268684 160.057068 118.276321 162.035614 61.16074 162.071243 84.512314 163.046432 77.462967 165.044495 138.30275 166.05043 36.037991 171.054153 105.370461 175.030167 575.917725 176.01474 29.024786 176.053772 68.255577 177.046097 173.539154 178.031235 137.471329 179.037979 387.076233 185.034271 47.041508 187.049713 72.488243 188.050308 170.248413 191.026016 86.753937 192.046341 185.37851 193.041901 294.295074 194.051895 136.196609 200.068085 11.593343 202.055618 45.782848 202.068298 65.153595 203.025085 231.060516 205.04097 1277.636108 205.077484 617.141479 207.057251 633.725037 212.058868 35.893661 216.046234 150.863342 217.040802 512.993225 219.055084 210.479538 219.058975 241.038849 220.07814 37.515129 225.069702 178.411224 227.063904 50.712318 230.051666 94.782516 231.066284 13.985167 232.08136 51.968666 233.071945 560.452393 234.081726 138.285843 235.088074 1991.648315 236.0961 13.577002 240.08847 63.713371 245.072311 3508.725098 245.097305 23.218891 246.083359 27.332994 247.087738 5604.054688 252.084229 30.827633 253.096222 111.522408 257.074554 29.632799 260.06012 58.973022 260.094116 76.940147 261.067657 349.086182 261.103912 893.838196 265.095276 60.790283 273.065918 834.660583 273.095001 33.07877 273.105988 266.531555 285.102753 721.736023 286.117767 33.909298 287.120331 111.487991 289.062561 71.983757 291.076843 157.922485 299.119537 487.51889 307.146423 242.053162 316.151672 57.835644 325.137695 54.111397 327.136566 56.983345 327.15036 29958.132812 327.172302 84.212189 328.141266 108.184845 328.165253 62.884529 328.173462 12.553301 328.601135 12.675143 329.169464 125.0401 341.129578 294.463379 350.14505 48.813972 353.129181 115.079285 354.135223 56.51123 360.142181 21.267282 370.144012 13.982527 370.155731 713.870605 371.138885 618.798523 388.167725 238.638611 END IONS BEGIN IONS TITLE=CCMSLIB00016267653 PEPMASS=428.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dixyrazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3 INCHIAUX=MSYUMPGNGDNTIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267653 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267653 SCANS=3740 42.034256 439.636505 43.053577 78.132004 44.04966 283.173096 45.033821 298.312531 45.037472 50.401947 56.049847 1004.220215 57.06863 42.464825 58.065216 1295.533081 59.049488 217.168701 68.050079 170.321487 69.033066 120.070381 69.044121 79.841278 70.065071 3743.413086 71.050858 55.687351 71.062698 29.799854 72.07975 108.87439 73.027939 32.448158 74.059647 49.271973 81.05751 70.017944 82.053192 91.786339 82.065147 770.289856 83.060005 408.780182 84.080872 898.756775 84.089928 47.561226 86.060616 208.674026 86.095871 58.934811 87.044243 1916.080566 87.05452 42.033161 89.059143 91.529594 94.065849 271.806641 96.082512 178.734436 97.069473 105.646667 97.076065 4744.76416 97.08815 42.525864 98.060196 72.348648 98.083763 13644.188477 98.096756 824.147095 98.601181 20.829575 98.841087 18.976488 99.083336 324.370056 100.075325 324.261688 100.113678 132.812927 101.107208 7338.635254 101.115532 82.756874 101.122467 57.883099 102.104797 28.711014 108.080055 86.812088 109.00869 50.143368 110.083694 422.73407 110.09816 28.180376 112.074631 68.636467 112.098991 525.420044 112.112053 276.924072 118.086288 320.849243 125.107437 1651.218628 126.091415 28.386837 127.123749 48.366486 129.069656 21.440619 130.086594 149.733582 139.121078 110.237183 140.131561 294.358154 144.101517 1424.680908 155.15361 179.895554 157.130371 34.109676 159.119156 46.483486 167.072189 54.021629 172.120361 1208.307495 179.067078 149.84726 179.07373 310.410553 180.079742 1888.953369 187.144043 10343.171875 187.156677 60.976238 188.137314 38.260452 188.160965 52.3671 198.037628 38.602776 199.04364 223.544968 206.09523 91.712494 212.052032 4429.193359 212.072922 11.64495 221.121826 317.958954 229.180435 38.657845 229.19075 13774.353516 229.209564 62.361256 229.323868 11.142617 230.610565 13.921473 230.997742 29.680048 254.099518 772.744507 366.191895 41.773735 428.236115 4162.19043 END IONS BEGIN IONS TITLE=CCMSLIB00016267654 PEPMASS=295.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=estazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc2c(cc1)-n1cnnc1CN=C2c1ccccc1 INCHI=InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2 INCHIAUX=CDCHDCWJMGXXRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267654 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267654 SCANS=3741 77.038994 220.543945 138.011002 212.724075 205.076736 247.380798 260.105469 291.836609 267.056213 959.987549 295.074982 800.535278 END IONS BEGIN IONS TITLE=CCMSLIB00016267655 PEPMASS=321.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lorazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1O INCHI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) INCHIAUX=DIWRORZWFLOCLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267655 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267655 SCANS=3742 92.049622 288.958252 93.057503 2385.871094 102.033836 1415.361084 118.052643 480.967438 128.026337 856.754944 130.039719 1096.770752 138.010284 2588.142334 153.02092 411.40033 156.021606 199.850021 163.005432 1806.838257 166.061859 43.376225 180.007889 38.075481 194.084229 1077.640259 229.052109 6566.293945 241.027756 67.600975 241.036148 50.87759 263.015656 76.731743 265.03009 1139.665894 267.025208 323.555328 275.013519 11624.851562 277.011322 2667.086182 291.008148 268.993469 303.009094 2265.518799 305.005188 665.760071 321.020508 267.443604 END IONS BEGIN IONS TITLE=CCMSLIB00016267658 PEPMASS=336.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirifibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1 INCHI=InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3 INCHIAUX=YJBIJSVYPHRVCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267658 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267658 SCANS=3745 37.008423 63.735752 38.015331 56.742691 39.020889 89.915443 39.023243 412.811554 39.030216 40.082253 41.039227 835.628723 43.017834 126.296394 43.055344 41.05624 51.024036 107.377068 53.039059 119.353668 53.044357 73.50177 55.017353 71.760056 65.038704 974.399292 65.04393 104.416855 67.054184 265.811676 69.03344 522.871338 70.041283 4011.6875 70.051544 17.387781 74.015289 74.295036 75.024857 269.345215 77.03846 4063.358643 78.044243 311.918945 79.054367 4531.195801 79.065002 60.250313 80.04895 362.760712 81.030891 82.259895 81.034256 163.35614 91.041557 181.131027 91.054092 103.060097 92.049454 1638.455566 92.913589 49.328522 93.033455 377.107208 93.89415 44.821808 101.949165 296.466949 101.955673 46.09481 104.04985 504.008026 105.045486 123.159874 105.057129 2231.044922 105.070206 717.953003 110.06076 145.401413 110.999222 1572.430298 112.996002 219.643127 113.013168 31.834785 116.06263 75.401474 120.023537 20.099121 120.033516 62.537785 120.044212 5769.522461 120.057961 45.733852 120.718262 18.378323 121.039726 82.166542 123.067612 3194.743652 123.076187 99.345016 129.010025 3753.068115 129.025589 25.246264 131.00798 416.628906 131.07196 88.932961 133.088959 29.002087 134.072571 70.156616 138.054932 15746.34668 139.005524 791.610229 139.053635 179.481522 141.010071 2200.242188 141.016541 206.145859 141.04689 480.650482 143.00737 249.327621 145.088943 38.160622 146.09549 121.36618 146.422546 11.919681 151.099655 112.099503 162.093597 76.046013 169.041458 5230.842285 179.962128 115.911758 190.08519 321.277069 208.096375 771.483398 209.104691 2941.879883 222.090652 77.945099 231.03923 24.759892 232.052444 235.359161 249.055695 216.021622 290.090393 58.588715 336.101044 45.091953 337.101044 23.000301 END IONS BEGIN IONS TITLE=CCMSLIB00016267659 PEPMASS=423.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naveglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27) INCHIAUX=OKJHGOPITGTTIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267659 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267659 SCANS=3746 77.038506 288.548523 91.05439 653.868042 93.033546 115.821396 93.070839 118.454521 103.053925 331.31311 105.069809 205.181656 106.040649 222.653244 107.049088 1536.773804 115.054443 326.986237 119.049103 1005.817566 123.080688 81.764328 129.070114 239.528656 131.04985 395.491455 131.083954 191.521774 133.064789 408.455566 134.073059 3037.55542 141.06633 222.292999 147.080826 332.895538 149.060318 149.144974 152.06189 107.215546 153.071152 225.143677 159.080215 388.964325 163.075363 1886.577148 171.080353 261.286377 181.065643 440.279236 184.052841 102.48484 185.059753 124.070831 191.102264 141.067261 199.075424 2206.813965 205.085022 251.087387 209.098465 224.93248 210.067169 110.875412 227.106598 498.463531 249.182632 71.030319 421.293488 93.892227 END IONS BEGIN IONS TITLE=CCMSLIB00016267660 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Propacetamol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17) INCHIAUX=QTGAJCQTLIRCFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267660 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267660 SCANS=3747 56.050037 175.617706 58.018028 32.811111 58.065105 5809.185547 58.439072 16.426245 65.039032 102.002937 86.060257 77.798599 86.096283 20949.314453 86.10537 246.73082 86.366364 15.598648 88.146431 16.378622 108.045387 254.109024 110.059593 144.945068 121.067513 61.948818 221.084061 13.908394 265.155823 182.374039 END IONS BEGIN IONS TITLE=CCMSLIB00016267661 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epicainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24) INCHIAUX=LMXFPUVUUSHCMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267661 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267661 SCANS=3748 31.570232 33.934547 38.094639 30.717564 42.034184 297.450134 43.053513 154.224518 44.05098 204.195084 54.034554 45.239063 55.054085 791.589966 56.049427 824.877686 58.065304 3741.220215 59.525288 72.319893 67.04187 111.430916 67.057472 57.213539 68.049568 387.46701 69.055023 80.875443 70.064911 4610.249512 70.071106 78.215981 70.077332 85.866325 71.072273 127.362244 77.038666 1346.779663 77.485275 21.489979 77.711082 13.216972 82.065712 882.445618 84.081093 6702.842773 91.054504 244.54538 95.047577 162.673096 96.079597 676.397705 97.088516 108.620148 97.929367 61.451313 98.024399 61.465694 98.041367 79.508591 98.070129 50.420334 98.096558 96485.289062 98.108192 1676.976318 98.384567 127.61821 98.390633 104.313011 98.687363 27.464033 98.694382 38.313339 98.709793 25.224102 98.717392 19.297689 98.747292 20.09885 98.760452 35.614338 98.768509 29.244953 98.787827 18.554642 98.82196 13.956437 98.888535 21.841433 98.922707 21.722185 98.934654 29.589949 99.010208 19.397161 99.092537 375.307526 99.288383 26.066622 99.886719 15.793976 105.033478 5928.044434 105.044724 113.521629 106.065346 166.077362 108.079163 130.642319 110.095871 1594.466309 110.105156 180.354034 111.091759 830.30957 112.112091 14556.973633 112.12149 73.985466 112.135864 29.147251 112.188644 24.021151 112.884048 23.099821 113.10714 74.290741 113.126556 15.472188 126.115425 1226.705933 126.12516 79.391144 128.108185 70.807129 132.044235 863.191101 134.060837 38.42128 139.12114 176.206772 152.061691 489.635406 157.132706 157.772247 165.069168 223.558807 166.072235 104.71077 166.07753 129.968689 167.08519 2940.192871 167.107697 80.257652 183.079926 637.806519 194.072937 125.378456 194.096039 626.216125 195.081635 41.321888 204.092133 62.690834 209.080368 117.49453 210.092697 150.067764 248.138489 54.884319 248.144302 189.100586 275.15213 100.789742 292.154175 52.720192 321.196442 8126.271484 321.211884 87.495705 321.221283 104.163422 322.21521 108.540077 339.2052 1875.353882 339.213226 279.490906 340.21048 136.394302 END IONS BEGIN IONS TITLE=CCMSLIB00016267662 PEPMASS=385.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zipeprol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3 INCHIAUX=VSTNNAYSCJQCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267662 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267662 SCANS=3749 42.034649 191.314972 53.038589 125.643837 56.049232 604.739258 58.067478 90.123314 70.064903 1388.478638 77.038742 553.807861 79.05439 90.342468 82.052368 552.615906 82.065155 541.396851 84.08004 143.986404 91.055099 1163.300415 93.070351 249.794556 97.076057 9089.884766 97.708916 20.739716 103.052795 473.725647 104.064041 89.123268 105.069542 2394.888672 110.082581 163.862946 111.092255 457.301147 115.053917 227.945114 117.069023 497.670868 121.065117 4865.896484 130.065628 102.493225 146.097412 225.710251 188.129425 823.641663 201.138733 4301.572754 203.154785 188.397202 233.164688 2479.368164 248.15239 936.547363 321.196198 205.383453 353.222382 460.314697 385.249695 407.165985 END IONS BEGIN IONS TITLE=CCMSLIB00016267663 PEPMASS=473.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lotamilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc2cc(OC)c(OC)cc2c(-c2cc(NC(=O)c3ccc(C(=O)OC)cc3)ccc2)n1 INCHI=InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30) INCHIAUX=BBTFKAOFCSOZMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267663 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267663 SCANS=3750 75.022957 215.589523 77.038353 624.191589 81.069839 36.162914 92.053123 19.884676 103.017883 547.724792 105.033287 2259.88916 105.045151 25.836319 107.047928 159.379852 109.053436 47.817963 118.041641 78.079185 119.011208 18.157827 119.049026 77.191048 120.021843 178.023529 132.069901 25.129463 133.028519 417.678162 133.038406 53.137459 134.047043 136.35907 134.060471 57.957394 135.042877 1238.02417 135.053009 117.259933 136.037888 46.086224 137.049881 56.679676 137.061676 65.104698 147.055435 99.250778 148.039246 64.013832 149.022552 260.234985 149.069809 819.280457 153.052429 164.118317 163.038834 4841.269531 163.049744 440.74704 163.065781 19.220818 163.082718 29.363415 175.049667 99.556831 176.0569 63.263779 177.065536 335.212311 178.073959 502.453491 193.097275 2315.47583 203.067245 306.292755 239.111069 34.148117 249.090652 27.064724 250.098892 113.949097 259.82431 35.486679 265.10672 202.166702 266.12149 31.089977 277.108734 559.338196 279.099976 124.906502 280.098053 52.705631 280.107147 562.460571 295.118774 236.745316 310.140076 120.720497 312.136353 30.906431 323.112671 50.168247 342.14801 74.186081 354.145294 46.621883 369.136688 55.046982 370.136749 73.329842 370.144104 305.05304 380.128845 38.37484 381.133881 61.626907 383.14032 52.054401 397.105286 34.609455 397.132263 109.075233 398.131683 116.089256 411.102386 61.83654 411.144592 57.067219 412.15152 183.360046 412.163177 46.039268 413.119873 40.472523 413.156586 78.699219 413.160675 197.684921 425.118622 38.818336 425.125275 494.861298 426.940491 12.168249 427.134338 93.120689 429.157379 1214.472534 430.136444 90.169548 439.134766 28.555035 440.135468 27.877249 440.149139 489.454224 440.165741 33.06736 441.155457 2466.029541 442.152313 116.408005 443.134949 2303.27002 452.137146 40.748638 456.175415 51.317051 457.150818 2820.488037 458.190369 38.262577 473.08902 61.006386 473.133636 37.635376 473.182281 39690.019531 473.207397 248.450211 473.343475 10.228962 473.815796 21.096663 473.828644 24.306162 474.119446 16.536501 474.14682 24.925827 474.41452 41.337029 474.503754 25.618078 474.721039 50.239014 474.772064 16.439915 474.811707 15.110476 474.99884 27.580542 475.575684 25.871273 475.622772 11.360636 475.644684 18.885015 475.930969 33.637409 476.34726 11.359805 476.457947 18.848824 END IONS BEGIN IONS TITLE=CCMSLIB00016267664 PEPMASS=295.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=proparacaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267664 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267664 SCANS=3751 28.356819 78.760574 41.040096 142.294449 43.055218 79.110649 44.049904 5878.131836 44.055435 95.645508 53.039036 1128.100464 55.039253 87.358093 56.050095 104.370628 56.10434 28.497782 63.02409 100.89341 70.06546 373.519073 70.962685 43.092876 72.080902 9722.169922 72.089714 103.802139 80.028488 55.096241 80.049461 12470.695312 80.059898 174.822784 80.807228 14.883639 85.088974 96.673691 91.054596 548.628662 100.104134 89.226761 100.112076 17784.128906 100.125114 290.282654 100.705406 14.178681 101.274483 21.060728 101.285492 29.174364 107.036636 435.807983 107.071182 87.317307 108.044174 15470.647461 108.05838 140.47316 108.092155 10.715498 109.058632 95.616051 118.065056 121.287827 126.054924 894.292847 134.061218 142.343338 135.032211 189.099472 135.621246 67.589455 136.039398 28079.128906 136.051376 99.640411 136.073044 27.223606 136.638275 18.469072 136.766815 29.201992 136.95903 16.526331 137.080368 30.514727 178.086517 7568.547852 179.055832 711.663147 180.065887 6141.141113 222.112549 4677.773926 222.120438 113.689621 END IONS BEGIN IONS TITLE=CCMSLIB00016267665 PEPMASS=518.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Retapamulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3 INCHIAUX=STZYTFJPGGDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267665 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267665 SCANS=3752 43.018135 209.054749 43.054405 80.507774 53.038376 132.604584 55.018547 224.697815 55.054489 978.319702 57.034256 260.279755 57.069748 261.171234 59.04908 59.983562 67.054207 878.955933 69.035019 145.028931 69.069931 878.210205 71.049835 413.332428 77.039055 165.56131 77.047966 102.064209 79.054314 988.753784 79.0634 82.659378 81.058945 75.281609 81.069817 4977.60498 82.065109 131.952713 83.048607 363.146454 83.085831 771.983093 85.065331 184.288635 91.054497 493.33078 93.069946 2233.602783 95.049202 160.972107 95.085403 3165.920166 96.081314 157.398422 97.06514 267.584351 97.10096 193.011841 99.043556 443.797638 99.080406 80.473305 105.07016 1524.760986 107.085464 2727.32666 109.06456 1082.790405 109.101166 2040.787109 111.080612 413.90155 112.120232 135.679337 117.06881 164.284393 119.085411 2681.010742 120.093376 105.59774 121.059944 71.628601 121.065224 325.088745 121.10128 2419.973633 123.079872 936.207642 123.11644 472.806519 124.112076 14691.675781 124.122124 158.716476 124.12825 140.775513 125.059135 58.701336 125.095734 582.451965 125.101265 93.282768 129.07132 86.354774 130.076355 82.596451 131.08522 912.632568 133.062653 127.323547 133.101044 2255.962891 133.113251 132.446075 135.079422 425.742859 135.11615 1046.416504 137.096344 537.758423 137.132935 162.112442 139.074707 142.62944 139.111252 126.366211 141.128845 59.390965 142.076401 134.683182 143.085938 337.449402 145.101257 997.953552 147.08075 262.126801 147.116577 1402.883911 149.095871 1541.858154 149.131912 640.893311 151.112396 302.32608 155.084991 176.990021 156.084579 865.332275 156.095428 101.617447 157.100815 531.611511 159.077835 69.743927 159.116821 1150.577637 161.095917 443.623596 161.13298 807.040222 162.141693 160.763489 163.111847 3556.368408 163.147079 400.083527 165.091797 149.676834 165.127884 505.274811 165.16629 60.361702 169.102142 435.3396 171.117294 558.038208 173.095627 94.102631 173.132294 981.333435 175.111389 745.500488 175.147888 1162.962769 177.127197 989.980591 177.13504 89.234314 179.102966 70.900017 179.143494 100.55381 182.108505 60.534088 183.116226 121.583412 185.132874 753.956848 187.111755 207.196167 187.148239 710.446411 189.126938 375.327698 189.1642 235.549072 191.142761 508.509491 193.122055 176.969589 193.157242 154.552292 197.132477 314.858185 199.149185 346.391785 201.127213 199.412659 201.163513 356.035431 203.143661 708.047913 203.178177 115.634773 205.158081 416.342621 205.165344 77.337631 207.137787 69.072586 211.143127 77.617279 211.148972 280.249176 213.163879 467.287842 215.142532 698.614502 215.180145 253.426987 216.105057 20512.041016 217.158234 339.41037 217.195587 58.145123 218.101212 582.065063 219.175613 71.94043 221.153381 746.784973 225.164978 142.166946 227.179047 578.278076 229.160126 485.314819 229.196259 572.882141 233.155807 219.964005 233.166489 70.897682 235.169708 128.533554 239.175552 120.429016 241.194122 176.004791 243.173401 251.938492 243.210983 131.013062 245.18985 1476.850952 247.164093 105.394295 247.172073 125.595268 248.209869 97.527794 255.212631 90.96608 257.192413 90.568573 257.225769 541.26123 259.206635 243.953613 267.210449 1105.377441 275.237213 167.290268 285.220947 1465.462769 303.230743 981.322205 518.330505 1880.084229 END IONS BEGIN IONS TITLE=CCMSLIB00016267666 PEPMASS=328.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DILOXANIDE FUROATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1 INCHI=InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3 INCHIAUX=BDYYDXJSHYEDGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267666 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267666 SCANS=3753 36.00071 42.506615 39.023476 60.082561 51.022213 22.992388 67.017899 314.141602 79.053452 56.337536 90.09407 24.350132 95.012642 13735.189453 95.021606 266.051422 95.366043 10.568933 95.810532 11.947464 162.056442 49.328686 END IONS BEGIN IONS TITLE=CCMSLIB00016267667 PEPMASS=341.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Botiacrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc21 INCHI=InChI=1S/C20H24N2OS/c1-20(2)15-9-5-7-11-17(15)22(18-12-8-6-10-16(18)20)19(23)24-14-13-21(3)4/h5-12H,13-14H2,1-4H3 INCHIAUX=QXRUCDDVUMKOPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267667 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267667 SCANS=3754 44.053024 215.803436 58.067009 476.882111 58.99649 154.397263 61.011581 25.571888 70.066772 123.093758 72.082031 2355.514648 104.0532 538.920044 105.069962 87.571243 106.070198 71.629974 132.048279 109.004623 159.065735 160.317734 180.081055 181.775314 181.089401 66.232002 192.081711 130.787643 193.088455 4170.334961 206.096573 59.144505 207.104507 252.823044 208.097137 97.690063 208.112259 58039.386719 208.129318 424.285431 208.901855 14.559829 209.21907 32.121964 209.277466 20.520533 209.390381 18.941036 209.561508 36.454716 210.360886 39.212791 228.045639 34.302181 236.107285 8136.104492 236.130203 45.759674 237.122391 25.719851 240.082672 281.47702 268.078186 838.579773 296.097961 218.807617 296.11026 15212.447266 296.133759 80.396446 296.154358 15.626637 297.369476 23.318041 298.10791 195.151657 298.860168 15.77163 341.168945 236.045639 342.172333 69.317848 END IONS BEGIN IONS TITLE=CCMSLIB00016267668 PEPMASS=358.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxybutynin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267668 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267668 SCANS=3755 38.022076 84.597694 41.041416 336.13205 42.037315 264.091736 43.021191 194.679779 44.052414 1069.481445 47.015388 954.216858 51.025536 238.450897 53.040382 206.748352 54.035774 1554.605835 55.055782 566.898987 56.050251 186.184174 58.066746 5855.678711 63.008984 100.353683 65.039825 40.628319 67.04184 97.553604 67.056206 344.914398 68.05088 1198.338867 69.034966 887.053162 69.071152 266.839081 71.049446 126.08474 72.081894 7847.218262 72.560944 20.579634 73.089035 399.034058 77.039307 1279.173218 79.055084 1780.377808 80.050591 784.582825 81.071106 385.619202 82.065498 706.995178 82.070778 29.601995 83.086891 154.251099 84.081161 108.386253 85.064957 74.671967 86.096748 390.070282 91.054863 2143.978271 91.062584 63.861 93.071304 142.88205 94.065811 1215.488037 95.073959 469.486938 96.09053 56.956554 97.028816 1470.940552 97.064278 47.873367 99.081497 73.300438 103.054367 132.04747 105.033592 4707.308594 105.04422 62.142086 105.070732 145.599548 107.049034 3174.131348 108.028229 56.282879 108.08136 466.585175 113.02346 83.528687 117.070793 248.714066 121.064911 60.734573 122.096344 225.695328 124.112427 1229.084351 128.060989 208.519119 129.069229 937.100525 130.084991 18.941669 141.069702 150.723663 142.12233 4611.257324 142.134644 44.124184 142.143326 56.337788 143.086563 258.262787 143.118622 42.833954 145.066132 58.16264 157.06572 66.535751 166.078293 58.328213 171.116791 690.394775 173.059052 62.265873 185.058472 65.964714 189.127625 880.985596 197.132141 59.783649 199.112106 272.871094 203.070267 86.520149 258.148041 180.333633 267.138702 34.854198 340.228821 344.345642 358.237305 1591.674194 END IONS BEGIN IONS TITLE=CCMSLIB00016267669 PEPMASS=373.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ecenofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CC(N)C1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n1)C2 INCHI=InChI=1S/C19H21FN4O3/c1-19-5-14(21)12(19)7-23(8-19)17-13(20)4-10-15(25)11(18(26)27)6-24(9-2-3-9)16(10)22-17/h4,6,9,12,14H,2-3,5,7-8,21H2,1H3,(H,26,27) INCHIAUX=WNVIWAUAXKEKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267669 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267669 SCANS=3756 51.024616 97.432266 55.057911 141.511185 67.055458 131.419327 77.039368 1523.360596 81.070663 527.968201 91.054657 1317.921265 93.070099 847.955566 151.053329 100.031784 164.037476 269.643127 179.049942 475.980042 192.053696 69.61837 202.080948 153.492325 203.061615 286.254486 217.061462 86.627792 219.092346 156.53595 220.086761 1698.581787 232.089325 564.930359 242.071503 124.208466 246.065506 163.849197 246.103882 224.904648 258.103546 128.826828 270.103302 278.478302 272.085602 163.706894 284.122223 253.998901 312.149506 1265.685669 355.157288 932.944092 356.142731 685.64917 END IONS BEGIN IONS TITLE=CCMSLIB00016267670 PEPMASS=250.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amidantel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)Nc1ccc(N=C(C)N(C)C)cc1 INCHI=InChI=1S/C13H19N3O2/c1-10(16(2)3)14-11-5-7-12(8-6-11)15-13(17)9-18-4/h5-8H,9H2,1-4H3,(H,15,17) INCHIAUX=MKFMTNNOZQXQBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267670 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267670 SCANS=3757 45.033871 3290.738525 46.065716 276.276886 46.392929 21.546516 50.01487 166.15715 51.023422 1472.904907 51.030254 34.876869 53.039356 135.796341 56.050415 242.278732 63.023872 28.467985 64.031021 239.151321 65.038986 1078.327637 65.044861 58.933479 66.040459 29.756678 67.051384 67.713585 70.066551 81.891136 75.023361 217.738785 77.006561 64.375778 77.038704 19316.294922 77.045181 55.128029 77.051285 71.787636 77.556961 21.376709 78.033844 11374.597656 78.691383 13.38952 79.05439 2146.701172 89.039383 15.093088 90.033943 190.338593 91.041664 1367.145996 91.054085 228.665558 93.033524 601.384583 93.057007 2863.09668 95.048996 651.29834 96.044098 905.604736 102.033714 1199.392578 103.82608 53.171909 104.049553 30167.896484 104.061768 256.290802 104.476288 15.408857 104.601059 19.472349 104.769409 12.400098 104.994972 15.00339 105.033165 1507.811279 105.044533 463.811523 105.057724 62.990135 105.309029 22.547709 106.065033 1311.375977 106.072884 77.420105 107.05117 29.946789 108.081413 142.3918 116.048782 125.121376 118.065208 129.729126 120.044342 1256.47522 121.039665 39.467186 122.06208 172.753265 130.039322 642.626038 130.052063 143.509399 132.044159 6535.215332 132.055923 593.141357 132.067612 583.493103 133.075455 618.001038 134.059937 2300.604004 138.055466 58.063686 143.059799 588.853516 145.075836 19708.878906 145.084778 114.34623 145.985992 29.56035 146.0728 72.288704 146.091782 126.33741 147.553162 10.534049 148.038879 156.16658 149.047318 3326.274902 164.070541 2613.619629 164.088531 64.187553 190.134048 622.828491 191.13179 125.221031 204.073059 86.791031 204.915466 19.030649 205.016357 17.807205 205.097549 55097.878906 205.114868 470.622772 205.512573 22.549822 205.877213 15.227436 206.377548 37.344318 206.38623 18.848961 206.483932 28.766771 206.526947 11.655096 206.637558 17.263803 206.827728 17.421404 207.102966 36.948112 250.155457 2856.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016267671 PEPMASS=374.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1192348-73-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1c(Cn2cc(Cl)cc(C(N)=O)c2=N)cc(Cl)cc1 INCHI=InChI=1S/C14H13Cl2N3O3S/c1-23(21,22)12-3-2-9(15)4-8(12)6-19-7-10(16)5-11(13(19)17)14(18)20/h2-5,7,17H,6H2,1H3,(H2,18,20) INCHIAUX=CVBJUEIAUOTXLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267671 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267671 SCANS=3758 62.990257 2024.155762 77.038704 4921.998047 89.036942 137.546021 91.054062 198.906723 95.047676 131.150772 98.999458 462.476105 103.054131 1209.553345 105.04586 118.813026 108.002823 1857.651123 110.019455 342.166077 112.007187 7340.269043 113.002785 600.953064 114.004021 843.858093 115.0243 80.568153 128.014191 85.597107 139.030853 156.029373 140.001831 2706.062988 141.010101 12710.135742 141.023911 232.50087 142.000397 256.907135 142.971588 2835.125488 143.006271 1254.674683 144.968323 104.352226 144.986267 239.889603 153.990494 230.690384 158.012939 185.057907 169.959076 375.806213 170.966415 2341.858154 171.017624 49.647362 171.955505 116.726578 202.939941 17.064735 202.95665 16.122234 202.992966 37754.972656 203.009521 232.655014 204.781464 14.201447 204.989487 5134.117188 248.997482 316.108582 250.992767 155.547256 251.013626 87.273422 276.991119 943.035583 278.001221 6204.783691 278.992828 255.52681 279.998016 1762.191406 331.006958 1087.57251 333.00415 287.022552 356.987244 1167.092651 374.011353 2342.885498 376.00946 594.577454 END IONS BEGIN IONS TITLE=CCMSLIB00016267672 PEPMASS=289.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CFG920 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N2CCN(c3cc(Cl)ncc3)C2=O)cncc1 INCHI=InChI=1S/C14H13ClN4O/c1-10-2-4-16-9-12(10)19-7-6-18(14(19)20)11-3-5-17-13(15)8-11/h2-5,8-9H,6-7H2,1H3 INCHIAUX=ZVIFCOOHWGNPHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267672 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267672 SCANS=3759 39.023235 56.120266 41.039005 193.063766 42.034309 96.70295 44.050678 70.775528 51.024555 98.980652 53.038563 224.234543 54.034107 228.785675 56.054081 88.227104 65.038666 1640.948242 66.034317 202.444855 66.046547 177.546326 67.041862 928.74054 67.054497 469.874939 67.06057 44.664635 70.029556 77.878563 77.038879 426.612976 77.996277 35.949863 78.033531 770.315125 79.054115 635.71875 80.049622 2230.577148 80.059212 86.824295 81.056625 348.494904 81.070297 100.440865 82.06501 681.842346 91.042351 165.222412 91.054779 950.298523 92.049408 3059.1604 92.062912 40.763187 93.044502 489.076233 93.057159 7174.024902 93.06562 145.921844 93.069717 25.036104 94.065094 2874.812012 95.037186 112.298767 95.071823 135.634125 101.001274 75.222504 104.048935 69.28344 105.043823 94.877998 105.058083 75.104332 106.052528 199.472885 106.06472 783.168884 107.060455 2098.024902 107.072464 415.941376 108.043442 433.194763 108.067146 221.431259 108.080437 1813.043701 110.059654 139.068115 111.056847 59.467194 111.995079 312.068817 114.009872 314.003876 116.048119 68.71376 117.044594 107.78611 117.057648 378.37973 118.041229 71.704659 118.052589 252.106369 119.060333 4035.454834 119.073021 139.300735 120.059319 102.953918 121.038666 138.803207 121.076073 489.075897 126.009209 90.488686 127.018845 662.252319 128.013916 89.674507 129.021713 605.759705 131.06012 174.716064 132.068314 458.512421 133.076141 2315.55542 134.046326 134.704163 134.08519 91.709007 135.055222 4444.171387 135.091583 1062.940552 136.063828 105.526108 137.070175 128.671463 139.004517 23.432737 141.021454 108.044846 142.029114 141.060577 143.036758 121.134483 143.059494 97.520203 149.070572 117.953934 153.019379 213.932449 155.03688 1409.759766 156.029739 87.149742 161.070206 1110.141479 161.078735 56.413918 182.048737 332.14505 208.087204 77.16185 220.063477 55.344528 244.065323 48.226254 253.107758 116.364967 261.089417 114.720978 271.074432 1213.660034 272.058624 36.331722 289.05484 67.405098 289.068298 65.141518 289.085205 30370.410156 289.106079 226.036011 289.124878 16.269447 291.378632 11.588387 291.610657 12.240385 291.865356 20.128654 292.650787 14.771738 END IONS BEGIN IONS TITLE=CCMSLIB00016267673 PEPMASS=420.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acorafloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29) INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267673 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267673 SCANS=3760 80.050964 71.260979 87.046326 53.613388 316.099823 17.667288 331.087555 23.769981 332.095459 22.546478 333.126617 43.573349 342.11441 74.365211 344.092285 75.567863 344.097351 353.577789 359.143738 65.814255 360.119537 51.303669 370.112122 81.001587 370.137054 48.856758 402.160736 1534.590698 403.166901 251.536362 404.449707 11.871715 420.172485 81.804596 END IONS BEGIN IONS TITLE=CCMSLIB00016267674 PEPMASS=405.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMICERFONT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C)c(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)cc1 INCHI=InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29) INCHIAUX=JFHJGXQFESYQGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267674 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267674 SCANS=3761 41.262924 78.939705 44.050529 69.050781 54.034531 79.215805 70.029259 60.073509 77.039322 136.116623 84.068451 116.791428 85.038765 33.952633 87.055595 492.99707 91.054207 588.293701 92.065918 52.130867 93.057159 148.528839 95.061066 56.578629 107.048462 125.740517 114.066948 68.271576 121.064873 1264.519531 121.076996 66.267647 122.059547 92.406029 122.064445 96.576385 123.082077 88.456123 127.072624 18.482679 131.058136 84.28196 132.068481 273.596832 133.05394 46.268963 136.076004 266.487793 138.066498 45.085186 143.072769 41.401276 144.06395 106.847412 145.077194 73.164215 146.084076 57.505466 148.076111 36.747948 156.072601 131.090302 157.062119 56.004799 161.082535 32.493057 169.077362 69.882195 170.071808 111.551399 172.086029 240.982956 182.070999 101.266823 197.081253 199.744034 213.103745 14.563839 223.087585 49.311535 236.11525 124.366249 238.11174 71.095367 251.119675 177.289078 253.119293 40.195595 253.131668 42.435982 265.112183 24.876755 266.123474 31.606325 268.146515 108.446434 275.12796 188.499283 277.118378 45.064327 278.12796 137.615204 283.125214 121.385956 283.132019 132.411301 291.143738 38.273678 291.150208 103.115768 292.143707 738.800354 292.153534 175.666885 292.16095 15.072084 294.162598 334.264343 303.123169 52.460678 304.129272 326.891541 304.136597 239.420456 319.155365 11316.388672 319.177124 81.378502 320.17038 28.812862 361.167389 85.958549 361.178223 79.47142 362.181061 139.421997 364.179443 94.127113 375.156281 207.684586 376.175415 25.38706 378.191162 235.019409 389.174591 176.153183 405.131683 30.285145 405.188232 306.15625 405.203491 19751.951172 405.220978 100.434982 405.227325 42.056725 405.233398 10.376301 407.194763 10.270262 407.216675 99.236946 407.602722 12.77034 409.116211 15.289308 END IONS BEGIN IONS TITLE=CCMSLIB00016267675 PEPMASS=326.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10908769 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCOC(CCCCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H31NO/c1-23(2)18-11-19-24-22(21-15-7-4-8-16-21)17-10-9-14-20-12-5-3-6-13-20/h3-8,12-13,15-16,22H,9-11,14,17-19H2,1-2H3 INCHIAUX=ARMFEKPMFQQBNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267675 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267675 SCANS=3762 39.023235 59.903271 43.042912 57.196327 44.049637 25.421276 46.065208 206.84491 53.038391 107.181969 58.065453 1398.614746 63.022003 48.648243 65.038544 739.261597 67.054794 445.334656 71.072495 310.038361 77.039246 226.794159 79.054016 207.788361 86.096481 924.712158 90.930916 71.152214 91.054199 43809.144531 91.062035 30.329948 91.066017 465.174194 91.330833 27.370352 91.337219 20.584223 91.606865 10.446136 91.651466 22.02693 91.658318 10.312193 91.675285 18.258739 91.796974 17.526331 91.852333 27.774803 91.910667 22.603308 92.031548 14.989732 93.069511 197.09491 93.077049 32.185585 94.074135 58.687458 95.047905 77.839394 102.090797 40.966324 103.054031 970.072754 103.526314 10.181687 104.107216 3290.260498 105.069839 5175.436035 115.054214 1765.478271 115.062569 32.520069 117.046082 35.054321 117.069534 9492.318359 117.077354 50.031075 117.08239 120.69091 117.639992 46.431973 119.084427 70.935493 128.061432 511.600922 129.070038 1081.633301 130.071457 148.081909 130.077499 2815.951416 130.088043 86.331764 131.067993 22.398096 131.074707 80.83313 131.085327 17901.515625 131.098373 191.551529 131.108276 42.548397 131.977493 14.756421 132.012787 41.3913 132.024582 12.683563 132.054504 11.057413 132.065323 22.538864 132.104752 33.678349 141.071106 81.000259 143.086121 922.348816 145.076736 43.977299 145.093277 44.779305 145.101059 20043.607422 145.115067 155.059021 145.933197 10.247457 146.118561 45.472557 165.070267 145.492126 166.076767 144.585663 167.080841 49.517406 169.100327 53.397945 169.106339 97.559692 181.101242 588.581543 END IONS BEGIN IONS TITLE=CCMSLIB00016267676 PEPMASS=447.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Otamixaban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1cc(C(=N)N)ccc1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1 INCHI=InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30) INCHIAUX=PFGVNLZDWRZPJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267676 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267676 SCANS=3763 77.038635 312.074493 81.033836 301.72998 91.054909 267.4823 102.047913 221.404099 105.033096 532.126648 113.05864 44.577282 114.045837 354.463684 115.002251 106.383614 115.053993 18169.509766 115.067436 82.780258 116.049423 6525.432617 117.069397 196.163879 128.062149 344.169464 129.070114 2798.428223 133.077545 759.693787 134.084549 1153.960815 140.050507 424.307281 140.06311 200.242081 141.057831 917.524841 142.043015 230.970215 143.049042 2008.16687 147.09227 403.748596 149.069656 256.100555 152.049515 325.612671 153.057266 2512.327637 156.08049 3459.0354 158.058929 350.986969 158.09639 1042.208008 163.086639 193.040436 170.060104 13447.042969 170.078445 124.670387 170.086044 66.599625 173.107025 168.411545 174.114105 93.098694 175.086777 650.144592 175.12355 1693.682983 175.136398 97.292366 180.045364 90.527 181.052689 2642.752441 184.076218 3526.003174 188.071045 385.935425 198.006622 55.653633 198.032654 98.554932 198.055481 85726.070312 198.072632 855.226929 198.46286 67.763504 198.471695 69.148972 198.901978 28.230913 199.020859 36.878956 199.365433 26.681564 199.648926 31.324022 200.408081 29.247671 202.105652 84.67598 207.114471 92.653633 215.081619 1636.293335 219.112442 873.067749 233.130173 1505.610107 241.098145 529.735596 381.147003 96.340782 398.152161 545.742126 429.188538 66.461823 430.174988 3442.04248 447.203186 2446.07666 END IONS BEGIN IONS TITLE=CCMSLIB00016267677 PEPMASS=397.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benazeprilat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21 INCHI=InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29) INCHIAUX=MADRIHWFJGRSBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267677 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267677 SCANS=3764 91.05423 8894.003906 115.054924 374.545685 117.069679 1742.043457 118.065056 14514.25 118.075531 215.004364 118.893852 40.791306 120.080803 236.457626 130.065216 1946.353638 131.073151 2896.07959 132.072693 272.892029 136.075806 351.706512 144.081192 3305.897461 146.096344 1229.875122 162.090942 737.06781 164.070175 2204.985352 171.094803 152.995636 172.114197 120.649994 190.085709 9501.883789 218.116852 91.175003 247.107986 161.875015 351.170227 16331.864258 351.193665 88.253265 353.685059 24.81304 397.176636 304.528229 END IONS BEGIN IONS TITLE=CCMSLIB00016267678 PEPMASS=402.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mafoprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCN(c3ccccc3F)CC2)ccc(NC(C)=O)c1 INCHI=InChI=1S/C22H28FN3O3/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27) INCHIAUX=PHOCQBYGUQPMIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267678 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267678 SCANS=3765 33.103951 72.578857 42.034176 1439.438965 43.018562 76.641365 43.054802 259.405792 44.051014 258.864624 56.04987 3109.536133 57.069412 16.37398 58.065727 352.898224 69.069504 126.321609 70.065346 24703.279297 70.07534 328.398468 70.30616 34.39426 70.996933 14.621803 71.062965 83.543472 72.080986 725.499878 77.038368 260.202301 81.070221 116.740669 82.064507 413.096954 84.080765 2975.834473 86.096992 343.648499 86.103714 81.924149 91.053986 767.257874 93.031807 114.178146 93.059296 122.023453 94.065056 221.553879 96.083817 157.885178 97.077995 113.193405 98.083984 396.0 98.096642 7154.376953 98.106209 130.056992 104.049126 110.951065 107.049278 77.760262 109.04483 1294.98877 109.052368 305.134277 110.060242 820.981506 112.11248 112.741257 117.05835 235.036591 118.065262 493.550507 121.042297 219.259247 121.052399 375.743805 121.089355 37.01503 122.03997 7289.299316 124.037239 171.374435 124.05574 1632.406006 124.075829 733.335327 124.095406 103.893852 131.049744 181.765488 131.073761 81.397339 132.08078 246.554077 135.047348 338.744049 135.082565 206.879501 136.048157 166.912033 136.054993 488.849945 136.076965 137.714081 137.046799 852.02594 138.071091 6433.578613 138.08194 151.403091 138.089767 82.74958 145.07399 32.441299 148.05162 77.125053 148.075027 1117.983154 149.058197 272.652161 149.083847 2090.2771 150.071442 14167.466797 151.067932 88.77285 152.084656 532.047668 153.057312 113.052094 162.071014 393.766907 163.066925 136.797363 163.093552 53.553371 165.08197 1592.332642 174.092224 80.401031 177.07933 200.661636 178.090088 4750.407227 178.106674 194.291382 180.101562 1726.178833 181.073853 218.023102 181.087219 507.819122 181.113739 768.029968 181.119827 212.68782 190.086243 396.489929 192.104858 183.357468 193.050842 24.728872 193.113846 23813.992188 193.131882 86.068672 193.893448 26.995138 194.08165 1096.800415 194.106461 74.985207 194.375122 41.111385 204.1035 213.682617 207.090027 83.203308 207.129349 797.143921 208.098099 228.480103 219.128616 362.882172 221.144882 6529.52002 221.167068 102.152557 221.176666 12.480112 222.112396 1794.098389 237.126175 129.13797 247.14502 97.231491 265.155884 583.839722 311.156281 73.414284 343.179932 50.825756 360.206055 452.529663 370.19101 185.705719 372.174286 111.957352 387.195984 24.387669 400.198944 101.003632 401.202881 35.544731 402.219086 15208.037109 402.245728 101.561081 END IONS BEGIN IONS TITLE=CCMSLIB00016267679 PEPMASS=320.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161880 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C INCHI=InChI=1S/C18H25NO2S/c1-3-17(22-16-7-5-4-6-8-16)18(20)21-15-11-13-9-10-14(12-15)19(13)2/h4-8,13-15,17H,3,9-12H2,1-2H3 INCHIAUX=HOVVTKGSYSJEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267679 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267679 SCANS=3766 37.008232 79.911812 38.015415 109.412872 39.02298 158.539993 41.038834 354.996368 42.034252 439.031372 44.0495 660.316345 44.979786 889.50061 55.05402 130.367569 56.049694 293.617615 56.055279 158.504898 65.039139 534.063721 67.041893 142.974533 67.054436 7686.900879 67.061081 77.565636 67.622177 25.36274 68.049698 1556.335693 68.979858 28.226404 69.068893 47.196831 70.065125 1595.145142 73.010811 1942.683472 75.006866 46.169125 77.038513 2272.161621 77.046982 54.886898 77.775215 23.5228 79.054604 416.939819 80.049881 362.295898 81.069489 190.500122 82.065048 2054.314941 83.073029 2800.983643 91.054436 2451.029785 91.064377 55.397018 93.069939 6505.868652 93.07666 181.627899 94.065285 838.536621 95.04908 146.494629 95.085342 1617.832397 96.08078 13430.853516 96.094604 150.357956 105.045074 121.095161 105.069168 120.941498 107.085083 68.362564 108.080215 269.386017 109.010376 4705.598145 109.021461 44.617622 111.027 170.461594 112.076721 77.45269 115.054016 103.174431 116.0588 66.813545 117.070076 385.765808 122.096153 179.746857 123.026268 5176.494141 123.038673 124.539452 124.09536 78.531548 124.111946 31758.0 124.126923 246.27739 124.44429 10.915332 124.655441 13.405987 124.690598 22.124674 124.989487 10.117858 125.010429 14.636988 125.166428 32.091747 126.429359 18.508953 131.262344 17.272442 134.01944 103.372643 140.106003 538.640564 142.123474 1469.202271 149.041962 2324.470215 149.057907 76.000664 151.057327 4120.986328 152.057404 61.105778 153.054962 77.799553 196.133362 2179.382324 211.156113 271.266998 320.167419 2317.179199 320.184113 106.28817 END IONS BEGIN IONS TITLE=CCMSLIB00016267680 PEPMASS=398.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1 INCHI=InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30) INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267680 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267680 SCANS=3767 53.039352 44.749176 65.038452 374.305054 65.046486 30.588188 78.034531 279.035095 80.049454 2674.760986 80.055542 39.714085 80.764328 14.37242 81.045341 30.43338 81.069382 25.631306 92.049515 2624.90332 93.044449 171.88916 93.070343 32.728756 96.045021 54.310307 105.04483 474.354492 106.028122 445.569733 106.064888 186.688705 107.060356 483.015594 108.043434 159.250137 108.068184 871.688049 118.052231 62.166359 121.04023 345.430054 124.040352 76.119995 128.049347 41.458786 130.064636 47.284775 133.039352 794.951538 140.047531 28.907621 157.07608 170.718964 157.088486 44.451542 160.112076 384.685394 167.05954 223.16954 169.074112 274.270844 183.056839 81.353561 183.079559 277.590851 183.086472 65.996338 183.090927 32.785095 184.074844 25.51482 184.087326 1272.499268 185.072098 115.101288 194.071198 42.620483 195.055557 81.567627 211.073456 55.819683 212.022324 30.125725 212.081863 14709.140625 212.099701 19.581083 212.106552 25.082306 212.993729 10.740314 213.077637 126.466446 213.09433 45.465759 213.244019 12.112288 214.098114 17.318478 306.144287 81.11441 353.17688 27.538507 371.186401 626.870667 380.181732 56.780495 398.197327 4302.037598 398.222717 25.281803 400.196838 18.902773 400.21521 24.685234 END IONS BEGIN IONS TITLE=CCMSLIB00016267681 PEPMASS=300.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fenbendazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1 INCHI=InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267681 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267681 SCANS=3768 44.980038 45.064617 50.014866 78.448586 65.038544 342.088379 69.009247 102.136429 76.030037 89.576637 77.026375 387.036102 91.029037 58.077259 91.042366 99.935448 94.995178 112.038528 95.036171 67.616791 103.041603 709.655151 104.036598 2185.135254 104.045708 67.882652 106.052292 53.029793 108.002228 37.142021 109.010284 3702.990234 109.018204 68.584854 110.015579 96.479515 116.037315 90.448746 117.041 42.686726 118.052467 36.284294 119.049881 68.771317 119.060699 124.684052 122.005867 1328.907227 130.039764 177.954254 131.047607 6882.846191 131.061493 80.332817 132.030411 133.312714 133.064133 112.571289 136.009186 122.571136 146.071365 252.009079 154.064392 132.976334 158.033905 150.886032 159.018829 52.667328 159.030014 79.781746 159.042328 22123.632812 159.05159 46.961979 159.058701 128.494888 159.068085 12.173238 159.829254 30.189484 160.03685 222.022659 160.056793 99.249176 160.068405 12.11193 163.018585 154.5448 164.027374 125.29084 171.027145 371.970947 181.076202 42.371746 190.007126 2109.634766 190.015518 125.141953 190.03154 39.182487 191.067764 122.594124 198.037735 92.544197 199.043472 80.879883 207.077789 62.102749 225.049042 111.838646 239.053452 57.10461 240.059113 227.792053 241.06929 133.434174 256.093536 18.277166 267.992737 47.311535 268.020447 19.345484 268.026123 42.400822 268.053925 42548.453125 268.074493 115.121574 268.975159 23.313433 269.04541 169.266602 269.219055 13.783895 269.271667 16.012836 269.299683 10.220448 269.449982 20.495348 269.820892 10.499214 269.995544 17.196581 270.025146 29.23531 270.044556 168.16217 270.052521 146.390533 270.478088 19.12484 271.945526 27.238094 300.080322 972.989746 300.09079 129.857529 END IONS BEGIN IONS TITLE=CCMSLIB00016267682 PEPMASS=345.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10558285 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC2C[S+]([O-])c3ccccc3C2=NN1c1ccc(Cl)cc1 INCHI=InChI=1S/C17H13ClN2O2S/c18-12-5-7-13(8-6-12)20-16(21)9-11-10-23(22)15-4-2-1-3-14(15)17(11)19-20/h1-8,11H,9-10H2 INCHIAUX=HLHWQIOXHCZLNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267682 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267682 SCANS=3769 41.03931 90.258095 80.04966 100.099815 90.034592 103.611008 91.053581 77.254868 91.068558 58.560055 98.999825 606.916382 103.053749 68.447464 106.029312 109.147102 110.999962 282.323669 121.011505 35.829815 125.003128 521.473389 126.010544 1093.679565 129.00946 24.646269 130.065094 1096.888794 136.022003 73.052383 137.004654 111.976204 138.010162 251.620117 139.004715 92.129929 140.025177 219.308105 146.017334 60.050926 147.025848 397.532898 152.016357 104.34346 152.995575 65.627602 161.043274 131.321716 162.036667 274.813538 164.017014 72.998268 164.025574 50.505527 166.004807 73.99707 166.041168 634.317322 172.01973 132.321976 174.037903 523.987671 178.04158 241.253983 187.0215 187.25473 201.024185 80.742752 202.033096 525.131165 217.043671 28.428148 259.006958 45.661701 285.022858 109.877068 299.039459 568.600159 313.022705 113.559532 313.032654 22.868195 328.044037 999.176392 345.037109 32.868332 345.046265 573.754639 END IONS BEGIN IONS TITLE=CCMSLIB00016267684 PEPMASS=442.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG 579 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1 INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29) INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267684 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267684 SCANS=3771 56.05003 211.430008 77.03923 426.409882 82.06514 909.07251 95.061592 100.452164 105.033699 2532.862061 117.044998 394.178253 120.064262 104.965759 133.076096 109.078552 145.040237 703.836792 163.04776 147.84491 225.102722 130.262833 239.084091 275.638458 282.125 42.911381 298.157013 261.870087 319.118317 221.143616 324.132874 246.545822 357.135406 245.845917 371.15155 170.262833 383.150818 684.003418 398.162567 288.465881 400.177032 5095.98584 402.575684 40.452164 442.188141 1890.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016267685 PEPMASS=563.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naquotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CCC(Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1 INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34) INCHIAUX=QKDCLUARMDUUKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267685 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267685 SCANS=3772 55.020401 23.806179 70.065681 155.083542 124.077026 53.317608 269.103577 44.329575 293.103149 13.210529 323.148651 261.32077 323.152496 93.858925 349.166534 46.835373 366.191193 67.777603 377.164429 35.234364 418.187958 28.53853 436.251221 42.86644 446.217407 100.860893 463.232666 45.164795 463.24472 395.038239 563.340332 22.819853 563.349121 56.72287 END IONS BEGIN IONS TITLE=CCMSLIB00016267686 PEPMASS=462.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-9667 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CCCC1Nc1c2ncn(C3OC(CSc4ccccc4F)C(O)C3O)c2ncn1 INCHI=InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26) INCHIAUX=IZRXENCTXNMAMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267686 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267686 SCANS=3773 44.979473 218.580765 57.033318 236.161179 58.995144 205.980774 65.038734 84.287254 67.05455 2585.039551 69.033035 278.320648 82.064301 142.881577 84.080688 189.079544 94.041344 59.552326 109.047562 81.988121 119.035576 165.901489 121.05069 132.170776 127.00061 474.31488 129.013718 183.200073 136.061523 17828.955078 136.07663 150.779312 137.057892 431.227448 137.189896 34.627396 141.016708 1708.386108 148.061523 876.325623 153.016846 108.910461 155.031967 989.476013 158.070648 75.643562 159.064972 90.912437 160.061691 116.775124 161.070221 122.858017 165.01767 40.2425 173.068481 220.519913 173.082703 76.726204 183.027512 110.592163 185.080032 177.92038 187.08548 97.992165 200.090271 61.106609 201.97435 37.777737 202.108795 18240.990234 202.12619 207.10347 202.137329 44.006252 202.928787 60.27776 203.069183 10.827964 219.960403 39.09837 219.976303 23.409315 220.102142 100.592979 220.119476 44057.9375 220.137543 169.334351 220.883606 19.065174 220.8974 15.604596 221.143402 37.777737 221.207001 15.172632 221.244934 27.617432 221.357895 31.180004 221.430908 30.296837 221.489746 26.877609 221.723587 13.235847 221.963531 12.857846 222.059158 15.628603 318.080078 73.030647 346.110809 211.174606 402.13913 382.313904 462.150696 42.196056 462.163971 106.881828 463.158264 83.426338 END IONS BEGIN IONS TITLE=CCMSLIB00016267687 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Norcodeine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5)cc1 INCHI=InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3 INCHIAUX=HKOIXWVRNLGFOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267687 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267687 SCANS=3774 39.023636 151.788498 41.039242 78.239914 42.03434 105.475784 43.0177 84.309486 44.04985 1657.222412 53.038872 130.368118 55.017929 749.575073 55.054962 116.106071 57.033604 511.368988 65.038872 330.199158 67.042221 133.888824 67.054001 216.770752 69.033539 288.954224 77.038338 2509.04834 79.053741 329.509674 80.049576 109.678459 81.033607 282.274353 81.069756 168.029541 83.049057 185.774536 91.054092 2683.962158 93.070114 752.979797 94.041435 185.381607 94.065857 220.157196 98.062103 92.214905 102.047112 155.108337 103.053703 1794.193359 104.049423 222.899826 105.070145 938.64386 106.065681 165.864716 107.048828 233.606857 115.054787 1331.608521 117.054573 101.672661 117.069679 264.873627 118.040237 171.87146 118.065018 499.716339 118.068748 79.48185 120.040771 103.70443 121.064903 2461.310303 122.035301 350.763947 122.041183 107.680969 127.054153 425.597961 128.062149 1357.629028 130.061905 139.400894 131.048141 677.818604 131.086975 110.417526 132.044281 386.196075 132.079285 118.038406 134.060364 347.414307 135.044449 110.879944 137.059952 1628.039429 139.052994 169.596695 141.069824 1556.803589 143.047852 202.578079 143.08342 159.951218 144.057144 918.548279 146.035248 231.681625 146.073074 141.576004 148.076477 577.638123 150.05574 181.461044 150.066803 164.377014 151.074646 314.221008 152.061432 1726.17395 152.06778 153.635742 153.069733 3654.598877 155.049622 318.675903 155.05867 201.334061 155.085342 925.435181 155.093887 123.82251 156.080246 274.627411 157.064133 652.025513 160.052551 87.130577 161.059875 1301.497192 163.074203 123.483025 165.069641 4107.341309 165.077377 404.747894 166.086823 551.008118 168.056305 712.437378 168.081787 199.655594 169.063644 855.151428 171.043335 378.252777 171.080566 1019.166016 174.068497 176.910172 175.075851 496.441925 176.060791 122.416084 177.070389 356.269745 178.084976 422.2854 179.084915 953.128418 180.057007 147.116272 181.064804 3707.961426 183.043961 271.783875 183.08049 1929.570679 185.057938 633.22052 185.096481 96.122536 186.072708 98.32653 187.065079 78.230858 187.075516 1090.503784 187.112061 249.899445 188.072098 199.335007 189.090317 263.809662 190.076843 455.961945 191.085709 1537.442383 191.096298 139.956772 193.064529 2353.766846 197.059036 329.882629 197.095459 383.154633 199.075531 2519.710449 200.069687 164.277573 201.069931 200.300064 201.090652 454.344269 202.081665 119.552971 206.073532 92.36599 207.080048 1060.237305 208.088364 309.364349 208.111145 101.109863 209.059143 2058.36792 209.096542 652.827393 211.075958 633.657654 211.112656 105.52491 213.091324 752.029541 215.091995 362.171417 215.099472 246.992081 215.106644 2948.724609 218.071915 246.509964 219.080322 1024.166138 221.060089 411.398621 221.095993 96.18071 222.090179 88.644943 223.07547 246.86528 223.112289 163.972824 224.071747 87.908043 225.090729 3069.710938 227.102982 133.012863 228.111832 101.431633 229.123108 269.633209 236.083908 859.288818 236.105942 616.029358 239.105469 224.773621 240.138779 1073.231689 241.085831 1161.830078 241.124832 270.879089 243.101578 2378.174805 251.106415 1143.540894 252.102066 641.357971 253.109268 1071.258057 257.120026 172.162811 268.132965 5716.282715 269.115936 299.882874 271.119263 137.883636 286.144012 14169.938477 286.159241 80.925644 END IONS BEGIN IONS TITLE=CCMSLIB00016267688 PEPMASS=302.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159519 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCc1nc2c(C(=O)NC)c(Cl)cc(Cl)c2o1 INCHI=InChI=1S/C12H13Cl2N3O2/c1-3-16-5-8-17-10-9(12(18)15-2)6(13)4-7(14)11(10)19-8/h4,16H,3,5H2,1-2H3,(H,15,18) INCHIAUX=NKTAFXWATXRMNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267688 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267688 SCANS=3775 41.026829 123.191788 41.038239 38.328999 42.034077 877.170227 44.049816 93.782181 56.048656 44.265957 68.049568 132.380127 70.064949 2108.618164 72.982475 80.982483 94.030975 78.526863 96.985161 49.690552 101.003632 17.902136 104.049706 44.127815 109.980186 98.464287 110.99897 45.023285 111.997261 125.51339 123.994972 294.847443 132.959946 1195.272827 134.957687 225.429199 145.9561 520.160156 146.941345 163.334457 151.989807 80.784286 154.030853 25.165936 157.954926 63.108814 158.939682 271.917816 159.971863 600.707703 160.95488 452.480865 161.970001 119.906738 162.956528 82.3703 165.96991 43.528294 166.009506 31.974834 167.010696 85.878006 171.970581 111.410049 172.955826 23.520491 173.950836 1054.732666 173.966415 39.509571 174.935196 51.303425 175.965881 28.019815 179.000336 86.575249 179.034561 25.969292 180.004333 43.629532 180.019272 53.220524 186.983414 42.172935 187.967148 150.124817 189.961319 36.288212 191.016006 55.699181 191.962402 55.249664 199.967026 265.05658 199.998306 25.751665 200.948166 65.219429 200.974106 41.872635 201.946136 395.168396 203.961639 159.735306 208.004944 38.137283 213.942825 47.685471 214.977585 102.325577 215.961823 810.251221 216.974823 45.409939 217.959152 88.092377 219.02829 41.915363 227.962738 299.039551 229.975525 220.153961 242.971649 70.883446 243.990875 82.255127 253.974991 52.170597 255.98024 176.47818 270.992249 34.667458 271.003235 20618.828125 271.024841 167.686813 271.044403 26.425112 271.259338 11.987036 272.273621 17.046331 284.034454 187.461578 END IONS BEGIN IONS TITLE=CCMSLIB00016267689 PEPMASS=412.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dobupride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2OCCO2)CC1 INCHI=InChI=1S/C20H30ClN3O4/c1-2-3-8-26-18-12-17(22)16(21)11-15(18)20(25)23-14-4-6-24(7-5-14)13-19-27-9-10-28-19/h11-12,14,19H,2-10,13,22H2,1H3,(H,23,25) INCHIAUX=BTBFXLRQGPHRGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267689 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267689 SCANS=3776 41.039543 88.59787 44.049389 44.594078 55.054214 488.121338 57.070019 442.832458 59.048069 122.468338 70.064354 160.61937 78.033646 56.539356 98.096024 2490.249023 98.185455 48.148235 114.009956 1494.471069 128.025482 51.992447 133.052704 408.325317 140.025726 167.977737 142.005737 1157.064941 144.021179 366.031952 146.016083 61.085819 147.069214 33.860928 156.021088 2302.881104 158.017014 313.142181 162.090836 168.543076 168.021698 1236.313599 170.000244 19972.634766 170.017578 180.468155 170.035858 71.593491 170.116348 1048.986816 170.208298 16.238289 171.14003 19.077166 171.99733 1294.500732 172.015839 530.434448 172.075699 87.757408 173.084961 170.959473 184.01413 773.14917 184.051559 161.540512 186.009079 69.943771 187.142929 263.23877 190.086853 343.887573 196.054962 145.816681 197.024231 90.020538 198.068344 997.047424 208.05188 445.103729 213.127441 90.443909 226.062653 23111.242188 226.083099 115.740051 226.829865 40.531769 228.881027 11.780736 309.1362 77.229431 412.198975 487.980255 END IONS BEGIN IONS TITLE=CCMSLIB00016267690 PEPMASS=310.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfisoxazole acetyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(c1c(C)c(C)no1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3 INCHIAUX=JFNWFXVFBDDWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267690 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267690 SCANS=3777 42.03471 197.704971 44.049828 809.601257 53.038956 137.294617 55.017735 556.166321 58.065899 58.984615 65.038826 3992.418457 68.049484 1145.841064 71.060204 571.84729 72.044258 150.480606 80.049179 1421.527344 85.075134 214.011948 92.049583 11334.835938 92.583748 36.394073 93.023506 25.345875 96.04364 792.771118 108.043968 7960.373047 109.057358 77.385109 113.070747 3557.78833 156.01123 3033.359619 156.025024 58.728973 268.076813 69.475197 636.733704 10.381589 END IONS BEGIN IONS TITLE=CCMSLIB00016267691 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Testololactone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2 INCHI=InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3 INCHIAUX=CNIXJDVUMXTEKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267691 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267691 SCANS=3778 29.505409 11.0 48.894058 11.0 53.753479 11.0 55.055565 133.0 58.309368 11.0 69.070427 123.0 70.51767 11.0 77.037346 139.0 81.070587 190.0 83.048958 121.0 91.053688 93.0 93.073013 144.0 97.06443 557.0 107.046928 45.0 107.08593 70.0 108.051895 129.0 109.066475 86.0 117.066444 61.0 119.093964 115.0 127.066307 83.0 133.09906 71.0 145.101425 137.0 145.969254 11.0 147.116165 321.0 161.129395 75.0 173.129364 79.0 185.393463 11.0 188.882675 11.0 188.943115 11.0 206.085449 11.0 207.13974 37.0 219.137558 110.0 223.680649 11.0 225.162949 107.0 237.221741 11.0 259.2901 11.0 267.173981 81.0 285.183899 74.0 307.901215 11.0 328.427826 11.0 344.618866 11.0 350.427734 11.0 512.86438 11.0 705.806091 11.0 731.318481 11.0 795.03363 11.0 807.321045 11.0 813.132812 11.0 1104.86438 12.0 1136.197876 11.0 1144.301636 11.0 1170.611938 20.0 1177.694336 11.0 1245.92041 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267692 PEPMASS=447.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="Tetraethyl (5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bisphosphonate [CCS=202.538]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1 INCHI=InChI=1S/C18H28N2O7P2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)14-16(19-20-18)17(21)15-12-10-9-11-13-15/h9-13,20H,5-8,14H2,1-4H3 INCHIAUX=NPLHDPAQRZJWHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267692 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267692 SCANS=3779 55.018002 1631.794067 55.024483 47.508392 64.97879 1199.881226 77.038437 1354.696289 80.973824 148.422028 82.989525 2060.227783 93.008377 72.18647 95.024155 1889.298218 98.983948 92.1595 100.980087 200.604172 103.05368 169.174042 105.033379 6554.77002 105.044373 170.061035 109.00425 288.291626 111.020836 393.473877 115.053017 474.655365 117.069611 347.715637 118.988388 1440.17749 119.051254 214.819656 128.973114 155.115799 129.07016 219.667389 131.050034 688.724854 139.053101 115.165146 144.060272 67.48922 145.063629 75.870445 146.984848 57.053261 149.000656 42.385815 156.979767 4380.695312 156.989594 44.683765 158.961273 88.807861 173.071213 178.146667 174.990067 21638.513672 175.005249 148.90799 175.018539 102.560715 175.998581 52.764999 181.041901 237.133621 185.033813 94.086075 191.026886 289.146179 193.001205 2094.525391 199.054367 129.515717 200.970993 172.234085 203.022629 171.05542 207.020706 86.198631 209.036072 2233.22583 225.032166 183.200363 227.04744 318.726288 235.025955 676.770691 237.067169 103.349289 253.037308 19475.298828 255.078796 29.910902 263.055084 80.164726 270.98999 148.168976 270.995667 137.015274 281.067749 3442.135254 289.004089 1223.70813 307.013306 999.349243 309.099457 779.601685 335.044342 23.945028 END IONS BEGIN IONS TITLE=CCMSLIB00016267693 PEPMASS=465.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9821827 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28) INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267693 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267693 SCANS=3780 393.167084 2065.818359 393.198364 43.771141 437.195404 321.675049 465.188049 8643.962891 465.226562 19.877722 466.790588 29.3337 END IONS BEGIN IONS TITLE=CCMSLIB00016267694 PEPMASS=443.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9821827 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28) INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267694 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267694 SCANS=3781 43.017902 1864.210693 48.485031 103.258453 55.019146 720.49585 55.053951 176.729279 68.997978 472.805359 77.038956 855.168823 79.054092 1148.17688 83.048958 96.891487 91.054543 1147.384155 93.069794 1285.653931 103.054245 336.535828 105.033211 608.878418 105.069748 2194.091309 105.07708 67.254128 107.048615 2228.902832 107.08622 202.917587 109.065651 89.355408 115.052971 312.653656 117.069962 529.294067 119.050194 891.936462 119.084709 423.689026 121.064682 3205.266602 123.044212 626.425659 125.059494 824.555847 125.479347 101.335831 128.0616 70.309227 131.049622 1360.699341 131.085449 291.019897 133.026596 49.82597 133.064758 4464.810547 133.102554 93.107216 135.044006 1987.802368 135.053314 98.948235 135.080643 765.202637 137.05925 2322.648926 142.074127 78.366364 144.054153 246.910385 147.043732 1848.528931 147.080719 1773.88147 149.059174 3363.468018 149.087448 73.025635 149.096298 98.414284 150.069138 668.427002 151.038956 92.314987 151.075882 1097.939819 152.196014 19.130219 153.068939 59.889599 158.071411 80.41658 159.080582 87.487915 160.050461 62.15506 160.089478 110.34565 161.059525 7496.206055 161.095856 2706.376221 162.079773 59.151031 163.075409 8948.96875 163.110855 242.250336 164.230347 13.120476 165.053207 306.269257 165.090729 3080.003906 167.106506 939.597473 175.034805 108.115829 175.073257 33.421207 177.053329 416.892029 177.091064 621.870361 179.071075 1044.660278 179.107666 1748.080811 187.075851 61.09808 189.055389 66.098976 189.091354 22030.431641 189.126221 44.66481 190.382782 24.859749 191.069351 107.338203 192.113235 685.387207 192.892715 38.883865 193.086243 364.857666 203.106857 295.05719 205.060425 195.000183 205.114929 117.982315 205.122437 257.852997 207.066132 2659.433594 207.101181 551.242981 207.137863 3626.462891 208.055771 14.425401 209.117126 6322.007324 209.12851 21.216959 221.118423 748.367065 231.139114 190.416046 233.07785 139.716553 233.15361 132.733154 235.096741 2550.282227 235.169327 203.182343 249.147385 262.287659 365.177155 76.819336 384.194885 60.929897 397.200409 2268.435791 400.077881 39.418667 401.197662 127.590057 443.196106 20.177715 443.205688 742.18927 END IONS BEGIN IONS TITLE=CCMSLIB00016267695 PEPMASS=382.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nicotinoyl cyclandelate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(OC(=O)C(OC(=O)c2cnccc2)c2ccccc2)CC(C)(C)C1 INCHI=InChI=1S/C23H27NO4/c1-16-12-19(14-23(2,3)13-16)27-22(26)20(17-8-5-4-6-9-17)28-21(25)18-10-7-11-24-15-18/h4-11,15-16,19-20H,12-14H2,1-3H3 INCHIAUX=JVISQUVIQOJOOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267695 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267695 SCANS=3782 55.054714 253.246628 57.069382 73.682213 67.054489 69.555267 69.070557 340.48642 77.038826 137.059204 78.034134 281.258484 79.053871 1713.729614 80.050613 276.327423 81.06768 87.466682 83.085564 615.133362 91.054283 2055.709961 91.059456 173.426224 95.08448 65.632996 106.028671 130.326767 107.049202 769.038025 124.039299 13482.398438 124.050697 115.757118 124.058792 27.846516 124.118973 31.742359 124.680321 26.550627 125.057793 47.485718 135.044022 582.522949 141.12767 34.662064 169.098785 31.544186 258.07901 62.620335 383.204956 86.240181 END IONS BEGIN IONS TITLE=CCMSLIB00016267696 PEPMASS=289.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bumecaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C INCHI=InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21) INCHIAUX=VEPZOLKTNZOTTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267696 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267696 SCANS=3783 37.008751 76.459053 38.015087 58.773743 39.023327 289.317688 41.038723 964.733582 42.033386 40.334984 43.054493 269.37912 43.058212 51.093044 53.038155 44.594891 55.054039 109.815681 57.069881 3260.172119 57.075924 72.383148 57.082241 36.285419 67.053459 33.605167 68.049156 370.243042 68.059273 30.863865 70.030746 24.506342 70.045914 57.13924 70.064896 23648.822266 70.074745 204.898376 70.452446 23.467737 70.562523 14.03739 70.657066 11.107004 70.689583 23.732725 70.864967 14.39418 71.060852 44.700539 71.420738 11.738966 84.071228 31.834597 84.080719 10387.981445 84.08551 73.824783 84.092239 64.398605 84.665558 12.901084 84.8825 12.567779 98.097481 48.095871 119.085983 151.896362 121.086563 56.016098 124.113739 94.749878 125.973671 37.424583 125.987846 15.312097 126.093498 18.204573 126.108017 32.460045 126.117813 99.644852 126.127731 46040.386719 126.136101 44.695553 126.140533 365.30246 126.148994 15.059937 126.621857 13.018559 126.704666 10.263834 126.779068 14.80655 126.832108 21.211363 126.914757 28.597948 126.935623 12.12875 127.029907 12.941894 127.123344 35.476822 127.19883 25.818783 127.281624 29.903906 127.421486 19.377861 127.651527 14.348722 127.828018 24.601635 128.311768 16.969852 131.072052 39.683456 137.097015 22.075609 164.1064 162.64296 165.10997 32.766514 289.22702 210.256943 967.156189 29.994448 END IONS BEGIN IONS TITLE=CCMSLIB00016267697 PEPMASS=434.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL364255 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1 INCHI=InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30) INCHIAUX=WJPYSLNVRNBWAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267697 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267697 SCANS=3784 56.05304 156.57254 68.049583 1079.725342 70.065239 3044.391846 95.084976 1784.949829 97.077103 202.4702 110.095177 408.28894 112.1119 750.016602 125.07048 226.008926 165.069962 5854.502441 178.077759 278.868927 180.083832 160.004456 192.080902 67.142685 204.078995 444.56955 205.09227 265.866821 206.165009 95.142387 207.149048 1288.335083 224.177246 203.862961 233.120941 127.432526 262.121521 615.601685 371.211334 510.78894 388.238739 6364.786133 388.261078 26.429548 END IONS BEGIN IONS TITLE=CCMSLIB00016267698 PEPMASS=399.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-358 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn2c(n1)c(CC)cn2Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H22N8/c1-3-16-14-29(30-22(16)23-20(4-2)26-30)13-15-9-11-17(12-10-15)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,27,28) INCHIAUX=LASWNZRBIPFGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267698 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267698 SCANS=3785 51.022686 152.46843 56.050251 328.88974 67.041435 208.0578 68.049324 589.496277 71.060303 779.745056 77.038673 3217.896729 78.033417 236.289902 79.05394 2179.64209 80.049301 2682.937988 81.044182 196.466324 82.064827 288.047607 83.059891 238.434143 93.044647 173.106247 94.051697 283.258179 94.066422 153.303864 95.049232 201.100296 95.059883 291.262146 96.057304 100.453697 98.070976 944.453003 104.050117 470.239105 105.044785 348.950012 107.060577 156.019119 110.07003 235.605728 112.08474 132.590027 115.053581 232.182983 116.051201 101.66468 117.057137 422.021332 121.076027 192.634109 122.060211 96.050583 122.071312 777.562988 124.086227 293.510498 127.054642 149.03804 128.049866 147.955688 128.061401 141.447815 129.045441 1391.75415 130.040039 131.467346 133.063675 175.717484 135.078735 184.865005 135.091141 233.258621 136.087112 111.500648 136.100998 96.200058 137.108032 185.802902 138.102692 2349.617676 139.05249 147.709564 140.04924 1228.614502 140.059692 112.329163 148.075439 104.15947 148.086929 1158.629395 148.096848 113.45369 150.102173 180.804718 151.053589 2073.022461 151.097275 301.286469 152.047836 151.842056 152.061676 3108.169922 152.119034 145.927399 153.069687 3662.773682 154.064011 215.235977 155.06163 139.322296 155.085007 292.23703 160.086365 149.217331 163.054016 493.45285 163.096924 996.164978 164.048889 150.014069 164.06073 228.180206 164.09288 246.71167 165.058105 147.151016 165.069641 2737.013672 165.077499 177.034088 165.113235 9605.594727 166.065247 693.998779 166.110474 112.30368 167.059296 120.060753 167.072449 1862.995117 169.067596 95.341011 177.056747 478.707397 177.069702 159.329117 177.112549 464.462585 178.065079 3756.180664 178.077988 1642.821411 179.061401 400.138885 179.086273 818.181824 180.066437 127.768257 180.080673 18518.753906 180.09758 312.429871 181.094482 196.741776 190.065109 5993.101074 190.074783 138.531403 192.068268 5245.635742 192.080826 7904.94043 195.090683 192.696655 196.075928 375.997589 205.075989 5020.848633 206.083878 10631.845703 206.092514 141.180176 207.055893 194.671173 207.092148 135109.9375 207.109436 3987.078613 207.509369 148.934753 207.518539 318.562408 208.075027 301.142761 209.107285 198.196213 216.083206 157.710327 218.093369 110.050606 233.105698 168.271545 234.103271 98.464134 235.099319 717.562439 255.087997 143.143448 256.100403 135.673508 259.121796 117.944038 274.134918 178.561264 313.146454 151.342316 314.137451 180.695221 338.140015 169.670059 339.160095 188.210464 340.161316 107.503906 341.151001 134.716324 342.158844 341.881561 342.171722 220.348007 354.173981 213.120865 355.166962 176.555161 356.187286 3347.902832 371.194855 112.128571 END IONS BEGIN IONS TITLE=CCMSLIB00016267699 PEPMASS=306.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=zaleplon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1 INCHI=InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3 INCHIAUX=HUNXMJYCHXQEGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267699 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267699 SCANS=3786 42.033691 112.017395 43.017952 1225.290283 64.018669 607.256653 65.038521 181.905869 67.028343 104.191772 67.040253 28.489639 70.066124 69.001022 77.038658 47.604252 89.039413 46.026485 90.044823 38.028389 91.028473 101.327209 91.054184 643.730591 92.023888 310.295135 92.049057 133.562225 93.057533 255.530945 101.038307 52.803951 102.046738 67.99588 106.06543 308.20459 114.034271 62.257053 116.049515 564.474915 117.065071 71.345596 118.039375 156.455933 118.064911 1922.846313 119.035278 2146.552979 119.059967 570.72998 120.0439 62.424866 128.049469 239.855453 128.061691 21.922667 130.06424 370.574799 131.060059 35.561417 132.0793 57.847115 137.045319 56.945263 138.036285 14.746606 140.048965 98.807129 141.046448 61.619164 142.052368 138.759323 142.066055 86.035507 143.059692 634.175537 144.055191 71.387215 144.080582 317.609619 146.096359 92.844124 153.044296 51.024784 154.048935 88.624115 155.059967 748.694702 156.079483 105.531845 165.046326 76.435928 168.066315 65.856262 170.070648 301.681 170.09137 48.971996 182.071915 351.943024 192.056061 208.479187 194.069595 114.971764 195.077698 228.087814 205.063629 30.957993 208.067535 62.767525 208.07312 188.583878 209.082504 1019.035767 210.08873 28.492449 211.07048 36.887741 218.060181 135.019394 219.06665 1301.336914 221.081955 106.439697 222.083084 28.628571 222.090393 619.988708 234.077057 448.580933 235.086121 1664.009033 235.095703 127.097946 236.092804 9416.739258 236.111282 64.641518 237.077393 630.790466 237.113647 386.281189 246.088684 27.739202 247.095749 76.432823 249.101257 201.73999 260.093658 2646.682617 262.111145 138.00618 264.124634 7093.890625 264.144897 57.863434 265.121216 133.476715 273.102509 109.871803 278.10318 481.040985 288.123962 274.487152 306.127777 47.510769 306.135162 2682.713135 306.144958 45.408031 END IONS BEGIN IONS TITLE=CCMSLIB00016267700 PEPMASS=406.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cabotegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27) INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267700 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267700 SCANS=3787 44.050243 57.784859 53.002659 100.843224 58.065109 1065.296387 70.065498 244.802048 72.080116 230.829071 80.048424 43.830509 82.065659 53.441563 86.060921 179.895828 88.939186 27.115683 94.028496 122.493675 95.011818 52.197128 96.044823 193.736435 100.075577 2274.681396 100.086662 97.740578 101.018791 249.619675 106.027382 112.826645 107.029015 318.645782 109.038536 34.158886 110.023476 236.352844 119.720558 25.218021 120.007782 403.784515 122.023773 123.254959 122.058472 16.391088 126.947029 15.018209 127.035011 42818.285156 127.041946 10.884574 127.048416 314.570648 127.054726 43.650082 127.362083 54.738819 127.369179 20.712374 127.607643 15.357528 127.725807 27.963358 127.947678 13.653667 128.352219 25.523787 128.805313 24.91267 136.002518 2489.355469 138.016861 71.25119 150.019119 505.310089 150.054352 53.437538 154.012405 132.496613 161.03273 96.248199 163.997513 441.650726 168.028793 85.401848 177.029709 558.803223 178.016708 49.50515 179.082718 124.786812 207.075577 69.943024 219.078018 400.085114 235.071274 1487.15686 235.091385 37.997692 253.08136 25.031496 263.055542 153.955627 263.066467 23975.552734 263.077026 27.735867 263.088135 44.713978 263.31308 14.418428 264.059631 30.683559 264.604706 21.21052 264.825806 20.051121 265.451477 13.740973 281.077728 1638.428833 282.087128 40.652103 363.113342 1329.520874 388.115021 44.346741 389.090607 33.019054 406.120483 1028.7948 406.136963 113.771217 END IONS BEGIN IONS TITLE=CCMSLIB00016267701 PEPMASS=312.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=biperiden [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2 INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2 INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267701 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267701 SCANS=3788 39.022934 172.031326 41.038578 337.968292 42.034393 485.449493 44.046177 14.83241 44.049896 683.86792 44.058144 16.82268 53.038418 85.2957 55.017876 683.375122 55.054276 3655.031494 55.063656 31.966356 56.049389 167.857101 65.038864 47.865925 67.054482 234.790237 69.069855 1388.006958 70.065033 4585.942383 77.0382 873.350159 77.045624 40.984646 79.05426 1762.198608 81.070541 68.332092 83.071976 262.15033 84.078926 64.369186 91.054245 1502.707764 96.08033 605.771057 97.949043 68.773476 98.018555 64.271286 98.030434 33.628891 98.032837 52.443554 98.042267 37.094902 98.05574 94.860931 98.072983 14.83241 98.077736 76.570374 98.087006 32.957645 98.096596 97094.234375 98.108292 1212.03833 98.114632 44.306637 98.167885 31.481724 98.21347 28.844923 98.231041 13.282686 98.384056 146.862305 98.390846 93.704453 98.490929 16.938387 98.575714 11.882338 98.633591 37.283428 98.653656 20.839748 98.693581 37.497009 98.749557 22.836782 98.860359 16.89603 98.918449 20.211748 98.952843 25.999641 99.007362 40.642521 99.026779 11.095539 99.055214 16.038633 99.073181 18.035843 99.093452 205.28775 99.148026 11.83992 99.220726 15.120994 99.366417 14.925084 99.385719 33.982136 99.408897 19.506239 99.67215 12.755684 99.773453 12.567863 99.992958 11.358617 103.054276 382.107391 105.03315 1156.993896 105.046196 26.328285 105.070129 513.233643 115.054848 257.713928 117.070053 524.611267 118.079674 53.32663 128.062546 319.454437 129.068741 505.566498 129.087738 31.766832 131.084854 366.204468 133.064819 515.311157 141.069824 179.140396 143.081161 90.260307 143.086838 282.930298 144.090622 53.495426 152.060196 89.088631 153.069839 115.073372 155.085587 436.436523 156.088974 43.425888 165.073044 15.422089 166.078293 59.530075 167.085938 357.847992 181.101746 256.703125 209.130203 274.210724 294.222412 1301.286377 294.23349 95.820541 295.22287 50.170006 295.234039 48.55249 312.232147 1385.319092 END IONS BEGIN IONS TITLE=CCMSLIB00016267702 PEPMASS=477.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=151602-19-6 [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1 INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28) INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267702 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267702 SCANS=3789 38.962711 229.93959 38.96563 48.805767 43.018353 99.030266 154.034134 19.346516 163.007462 95.902382 181.015366 44.189018 294.041473 157.962952 331.998413 87.082809 333.995819 40.982685 383.073853 24.872858 END IONS BEGIN IONS TITLE=CCMSLIB00016267703 PEPMASS=546.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=848141-11-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) INCHIAUX=QNQZWEGMKJBHEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267703 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267703 SCANS=3790 79.053299 35.421749 91.054405 119.985229 92.051262 45.543255 95.060371 115.873383 108.044182 798.984436 117.060402 57.625896 118.052368 52.277519 118.065262 147.152985 119.062317 58.773033 121.075768 69.001205 131.058563 107.980095 132.065765 191.108749 145.076004 574.395569 147.058487 155.267838 170.02803 71.459526 175.051956 42.533653 186.052505 535.534119 221.090927 13.667605 329.052795 65.409042 332.101959 30.818029 333.085144 127.2033 358.102112 21.888489 360.07605 114.617714 360.095978 30262.505859 361.271912 10.357747 378.106903 2452.291992 378.182678 27.629324 528.132202 532.814575 546.140686 209.449799 547.154236 16.334187 END IONS BEGIN IONS TITLE=CCMSLIB00016267704 PEPMASS=568.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=848141-11-7 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccnn2C)cc(C(=O)NCc2ncc(S(C)(=O)=O)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) INCHIAUX=QNQZWEGMKJBHEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267704 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267704 SCANS=3791 568.12439 587.650024 568.142639 38.851215 570.119263 13.033179 608.363403 12.832812 END IONS BEGIN IONS TITLE=CCMSLIB00016267705 PEPMASS=314.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ticalopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC INCHI=InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19) INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267705 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267705 SCANS=3793 63.023624 476.495789 65.040298 193.734558 68.050514 99.673836 78.034538 730.316162 80.050339 140.321686 82.065308 2555.477783 82.076027 34.470528 84.080734 471.487061 85.064651 193.861145 90.033791 5352.043457 92.049583 568.548767 93.056992 2297.465088 93.066887 155.577179 98.999649 770.876587 100.995834 140.616196 108.045174 220.569366 113.002907 4275.170898 115.00042 367.889679 120.044586 586.497803 126.010857 5102.621094 126.023186 71.642624 128.007553 222.059128 128.026535 1824.566895 130.023239 76.111938 140.997757 9391.178711 141.011841 129.719391 142.995071 559.916687 144.021393 258.448792 154.005936 1464.120728 156.022324 534.873596 168.991882 3806.943115 184.000107 96.384399 184.016037 56265.902344 184.032654 450.420197 184.409668 26.298965 184.417786 77.665565 184.755386 60.495663 184.822968 48.831814 186.012756 2018.949463 186.050995 34.347511 186.26355 29.810778 187.001083 164.718063 201.04274 295.222626 END IONS BEGIN IONS TITLE=CCMSLIB00016267706 PEPMASS=440.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0429 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1 INCHI=InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30) INCHIAUX=HGFOOLONGOBCMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267706 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267706 SCANS=3794 42.034687 220.485001 67.05397 87.79805 78.033539 136.779495 79.053741 75.288857 80.050278 122.461662 81.033974 78.076294 82.066216 74.695168 93.054817 98.152153 94.065559 72.761261 95.01281 1873.341675 106.065681 207.103363 108.081596 173.605438 109.027901 652.272644 110.059937 926.604553 121.053535 333.117218 133.083145 73.156441 134.06073 476.102997 136.076004 843.517151 138.055176 24019.488281 138.069702 355.433502 138.266205 40.847 139.510025 40.081024 147.091949 2472.026367 147.106277 67.69371 161.108856 72.84169 162.055435 1001.951294 173.108368 123.754745 174.958847 27.065136 175.122787 18312.769531 175.140701 123.077065 175.148666 59.663544 176.375656 17.130377 180.065536 3593.103271 243.160355 63.717205 261.081207 22.766245 261.102692 22.748129 261.155975 36.706451 261.170624 26050.023438 261.189209 73.527077 262.162079 55.356705 262.295746 33.165977 262.558594 27.269911 263.185944 59.722206 275.183777 21.19318 287.185791 141.390091 380.208618 839.779724 440.229034 6836.579102 442.242737 35.917694 END IONS BEGIN IONS TITLE=CCMSLIB00016267707 PEPMASS=393.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=744218-85-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(c1cccc2ccccc12)c1c2cc(N3CCNCC3)ccc2n[nH]1 INCHI=InChI=1S/C21H20N4O2S/c26-28(27,20-7-3-5-15-4-1-2-6-17(15)20)21-18-14-16(8-9-19(18)23-24-21)25-12-10-22-11-13-25/h1-9,14,22H,10-13H2,(H,23,24) INCHIAUX=FYOVZCDHYOEKDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267707 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267707 SCANS=3795 42.034458 234.874588 44.049892 982.469116 44.091179 49.454746 54.034088 96.502907 56.049698 2843.868164 56.054535 76.360054 58.066486 474.950714 70.066002 332.769043 71.060051 249.685318 77.038017 292.446198 78.032623 73.028076 83.060654 696.532776 85.0774 116.959846 90.033836 160.174103 91.05442 81.914162 104.050407 445.645386 105.04409 70.560089 106.065514 58.4795 115.05497 171.370346 116.04966 303.353424 117.045197 803.693237 117.057167 115.798111 118.064812 256.697662 120.045517 87.53656 127.054413 804.248352 128.049164 354.372467 129.044754 874.796021 129.068161 103.182785 130.063629 191.24791 131.06073 4396.897461 132.055862 170.137878 133.051849 139.735077 133.077316 134.45961 140.049179 52.823872 141.04451 248.900955 144.056091 1645.174316 144.069092 102.752388 144.081055 41.828064 145.076828 908.761536 146.048996 22.65078 147.056686 67.135338 147.076614 166.201462 155.059464 291.638824 156.052368 406.434601 156.068787 45.740246 157.063492 1544.284668 157.075577 108.695343 158.071518 9344.113281 160.086716 7093.15332 160.101624 67.106438 170.072083 166.246109 172.087234 1582.838989 174.067017 606.731628 174.104309 141.989212 176.028946 128.161484 184.087357 575.749207 189.1017 122.294693 199.097733 144.84726 201.113266 9593.371094 202.221649 29.965616 204.021713 206.044586 217.10936 586.777344 220.018707 43.361992 258.106171 178.806137 323.074524 62.620575 329.17514 89.818047 336.080627 480.42215 350.095337 4118.834961 351.087189 79.510323 362.095062 50.02422 376.112 901.5 391.120117 423.242584 393.138428 6566.34375 393.168762 57.441071 END IONS BEGIN IONS TITLE=CCMSLIB00016267709 PEPMASS=310.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfaguanole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)oc(NC(N)=NS(=O)(=O)c2ccc(N)cc2)n1 INCHI=InChI=1S/C12H15N5O3S/c1-7-8(2)20-12(15-7)16-11(14)17-21(18,19)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3,(H3,14,15,16,17) INCHIAUX=IJZUQDQOAFUFJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267709 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267709 SCANS=3797 39.0233 69.937996 54.034401 154.807724 65.038712 3791.961182 65.045509 40.649239 66.034149 34.885185 69.008728 72.069221 69.033951 77.012169 69.057693 195.290833 70.065498 1207.841919 80.050079 975.821472 86.034691 67.823219 92.049522 11241.213867 92.062881 118.488869 108.009438 26.664679 108.044609 6531.861328 108.052849 196.347961 108.057426 40.812183 108.70208 11.321163 110.060379 205.369278 111.054077 106.548508 112.063675 467.833679 113.071083 1730.687378 137.058792 1266.482422 140.018326 20.959637 154.08728 202.192352 155.093811 380.756073 156.011719 3844.24707 156.024399 26.754156 158.007828 97.96299 END IONS BEGIN IONS TITLE=CCMSLIB00016267710 PEPMASS=345.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=F-16618 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1 INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2 INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267710 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267710 SCANS=3798 23.213749 10.037934 44.051662 100.180908 55.017693 114.414864 70.06485 562.472107 75.022675 150.843552 77.038574 312.81662 78.033859 1030.879272 94.065552 280.067322 95.060234 792.990234 96.045235 30.438221 101.038788 60.981766 104.049507 99.539162 107.060738 141.990524 116.050323 241.200714 117.070465 237.739151 119.060669 437.0625 121.024162 18.246378 121.076195 18500.417969 121.082748 56.320919 121.088707 60.074574 121.878906 27.617422 122.448006 10.314537 126.046761 257.192017 127.054474 20578.960938 127.065788 144.967087 128.04982 1176.498535 139.054184 1341.599609 139.059189 158.303909 139.069534 10.743762 140.04541 100.06356 145.064972 2758.634277 145.079498 70.668777 146.059982 326.771454 147.09169 832.105591 148.086411 78.070297 152.04985 409.012238 153.05748 1354.74646 154.012054 11.582763 154.045288 79.418236 154.065399 28862.703125 154.079269 106.135765 154.086868 73.318825 155.048553 16.808908 155.060593 5113.808105 155.075424 86.498306 162.102844 371.278931 164.118439 11614.042969 164.134125 16.029781 164.146317 32.445591 165.115509 56.493164 170.06041 78.644234 180.054886 192.400467 182.059952 20691.757812 182.075699 56.984234 190.097763 502.236755 198.097824 56.946861 198.105499 90.766136 225.101746 149.838623 225.108826 55.969147 345.17038 276.123535 END IONS BEGIN IONS TITLE=CCMSLIB00016267714 PEPMASS=396.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=252977-51-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C INCHI=InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3 INCHIAUX=QKIWQBLNTSQOLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267714 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267714 SCANS=3802 41.038136 85.562508 42.034443 473.641541 43.019241 85.230202 53.03838 261.711609 54.034267 94.293648 54.049614 23.061043 55.029305 2966.339111 55.03598 40.917461 55.0546 123.308212 57.070213 1684.307007 65.038605 63.778198 67.042786 69.12056 67.054749 118.809792 69.044655 905.602905 70.040451 300.936798 77.038849 223.031769 79.054337 1089.500366 80.013161 301.022583 81.031052 129.529709 81.070038 2618.187744 82.039902 13013.289062 82.048134 104.090019 82.610191 25.237419 83.036873 241.41658 83.059341 124.42878 83.063194 41.525955 84.055717 833.688843 91.053818 428.460938 93.057266 973.214478 93.068535 127.544243 95.048889 188.140915 96.055672 1595.768677 97.053749 100.395081 100.050186 794.930481 105.071075 166.355881 106.065514 92.491943 107.085976 187.167877 108.056526 110.682983 108.06929 43.030113 108.081039 1868.467407 110.020729 56.860817 110.059837 146.04335 110.071678 14504.363281 112.086548 634.220093 117.042702 46.116493 121.050446 27.747667 121.076195 99.462425 122.041138 166.677368 122.097054 54.893925 123.06633 73.40303 123.090912 196.401199 125.081673 70.026695 127.073753 72.3759 128.083618 60.498024 130.065536 36.506145 134.045212 71.022583 136.075882 1085.39209 136.084549 134.538361 137.051849 63.028366 149.070969 110.925392 150.090439 125.059593 166.096054 51.701595 174.102066 120.374474 201.112915 32.731644 203.130219 59.207508 204.102234 48.647072 204.143021 163.256409 217.106476 117.638573 232.12883 167.918686 242.098999 37.590069 244.074524 1036.893311 244.123856 466.684296 257.090515 137.152878 271.097717 1683.532959 271.135406 42.976856 272.109589 107.885887 272.119171 916.846924 285.118652 72.049309 287.129883 9007.783203 288.123596 140.372833 299.13266 154.307953 339.168945 41.406071 340.131958 60.309143 368.153473 265.566101 369.175385 68.450005 376.185791 162.028015 381.171631 76.499023 396.155396 51.68679 396.167938 19.887787 396.176208 109.205269 396.194183 15559.423828 396.212463 94.046646 396.218658 31.836622 396.28421 32.378029 396.362488 34.113522 397.22345 62.494846 END IONS BEGIN IONS TITLE=CCMSLIB00016267715 PEPMASS=439.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=151602-19-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1 INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28) INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267715 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267715 SCANS=3803 86.059929 91.459206 127.028793 186.81308 130.028534 401.158661 135.995972 185.707657 145.039902 301.735107 155.03595 139.854904 163.005875 9012.635742 163.019547 122.814278 164.021271 27.64854 165.002228 1542.264771 181.015823 3347.150879 183.013107 564.203247 266.044556 24.835794 294.043091 28738.810547 294.064026 41.681744 295.076416 36.817467 295.151947 20.052788 295.947784 19.549774 296.051178 28.069025 296.14859 32.944611 296.269409 17.421961 312.055756 16.35449 END IONS BEGIN IONS TITLE=CCMSLIB00016267716 PEPMASS=461.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=151602-19-6 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1 INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28) INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267716 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267716 SCANS=3804 130.026962 152.152802 163.005524 2827.779785 165.002594 222.656433 181.01561 1066.597412 183.014175 202.099152 294.04306 9532.097656 294.057617 25.72665 294.066345 37.101448 295.039307 81.469582 316.025024 5264.952637 316.041321 53.542645 317.018768 51.462704 317.054657 18.209026 334.034821 5132.942383 334.053589 117.36599 335.245728 10.939064 336.025299 102.364441 461.098572 568.976685 463.097015 202.617233 END IONS BEGIN IONS TITLE=CCMSLIB00016267717 PEPMASS=353.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roxadustat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267717 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267717 SCANS=3805 51.02364 122.234116 65.038681 1662.452515 77.038437 1629.363403 77.045364 91.454758 89.040947 335.460022 91.053848 502.367889 93.033272 1466.174683 102.046806 1818.153076 116.049751 3024.999512 118.039848 109.439461 119.048805 184.275589 128.049713 906.4823 129.057663 4046.528564 141.058517 228.34584 141.071167 209.535126 144.043381 697.740479 146.060196 451.930481 152.061859 1077.63562 156.044678 192.183289 157.052338 713.050232 165.069946 639.742493 167.0858 732.924988 177.067001 229.258209 181.064072 483.493652 194.095901 425.880219 195.080734 5672.933594 203.070999 136.121078 205.064575 63.121075 207.06575 149.820068 221.083328 89.025414 222.090958 16372.515625 222.107864 41.071564 234.090195 477.116394 249.999176 36.339127 250.043869 77.799332 250.072052 139.159195 250.085953 26835.419922 250.10498 34.632103 250.971085 29.67358 252.046677 24.640135 252.89418 47.95385 268.096069 6106.583984 278.080811 15407.679688 278.128906 37.694321 279.101532 77.30101 296.091309 1705.471436 307.110107 243.212067 353.113495 113.514389 END IONS BEGIN IONS TITLE=CCMSLIB00016267718 PEPMASS=395.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=F-15599 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)nc1 INCHI=InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3 INCHIAUX=WAAXKNFGOFTGLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267718 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267718 SCANS=3806 33.192822 12.992864 39.019112 33.10025 53.038586 86.21064 54.033077 159.339157 67.055168 167.283493 68.049919 737.252258 77.037437 90.852165 79.054077 204.947128 80.049591 746.979065 82.064903 1246.757202 83.086174 33.830032 92.049431 46.675709 94.065338 1967.219971 94.074303 51.722897 94.697906 23.412689 95.058907 942.494568 96.080971 700.904114 107.060226 1607.406494 108.081161 463.484161 108.983559 197.821594 110.081902 107.462669 111.021698 167.443497 111.091118 225.563599 112.029755 71.2174 122.071632 500.492279 124.086037 817.131165 125.070229 279.194092 128.989807 2175.518066 130.98764 192.063995 134.070892 208.3564 136.087036 1929.623169 138.102615 423.407715 142.623505 67.260765 145.074615 113.683617 147.002075 280.224487 156.970871 98.633591 156.985138 39225.679688 156.997467 2582.828125 157.347397 27.870502 157.355896 15.460682 157.420303 20.48807 157.796448 19.513746 157.852219 19.546877 158.227921 14.182034 158.316833 27.555475 158.357346 38.587132 158.981979 3749.27417 158.993393 259.16629 173.107971 45.917381 174.012558 65.4356 174.103058 359.190216 176.118225 251.785324 185.107819 322.230255 188.118912 253.675446 200.025391 174.531418 200.120667 181.704605 201.033249 78.108543 202.13446 2500.561035 202.151245 51.598221 222.046951 78.064957 224.063965 1470.096191 226.042908 68.694412 226.060654 210.368942 240.057846 2008.679321 242.054489 376.959808 242.074615 273.0224 250.043411 60.188362 252.058746 2887.55957 252.07518 140.39772 254.057388 175.340622 254.075531 68.557922 262.055084 104.76133 330.116089 244.108566 357.128632 187.317352 358.109711 67.831512 358.127472 28.487795 359.125214 57.770458 375.138031 5248.516113 375.161224 57.322628 643.792175 10.658842 END IONS BEGIN IONS TITLE=CCMSLIB00016267719 PEPMASS=266.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PARETHOXYCAINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3 INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267719 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267719 SCANS=3807 31.349964 58.58474 39.023216 188.23262 42.034294 285.450836 44.049816 5273.063965 57.057827 201.391541 65.038559 6643.703613 65.640427 32.825302 70.06488 361.025452 72.080582 6570.226562 72.090309 16.817017 72.236183 11.714047 93.033417 7518.722656 93.042549 206.384109 100.112083 15333.323242 100.123177 128.828918 101.127327 21.389345 111.044319 1838.84729 121.028336 38446.816406 121.04055 2847.530029 122.279495 14.334253 136.051025 88.245079 148.940948 13.328864 149.059448 10583.913086 149.07373 68.219429 165.054962 4511.472168 193.085754 8615.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016267720 PEPMASS=455.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL43591 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(C(=CC(=O)O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C26H26N6O2/c1-2-23-27-22-10-6-3-7-19(15-24(33)34)25(22)32(23)16-17-11-13-18(14-12-17)20-8-4-5-9-21(20)26-28-30-31-29-26/h4-5,8-9,11-15H,2-3,6-7,10,16H2,1H3,(H,33,34)(H,28,29,30,31) INCHIAUX=MJRFIGQFQGLIDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267720 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267720 SCANS=3808 53.039459 14.105037 55.340603 27.305813 56.048687 53.791168 67.054131 55.530975 77.038559 854.822815 79.054039 1094.910522 80.049431 749.932129 81.070045 87.985909 91.054474 268.728271 92.04847 135.20639 93.069702 499.018494 95.087875 45.153236 103.054878 260.403931 104.049316 107.855141 105.046501 157.194107 105.05851 12.058132 105.069679 62.853909 106.065422 1027.781738 107.085518 147.57959 108.081718 113.747215 109.07579 348.859619 117.070328 218.317734 118.064667 250.681442 120.080475 956.556213 122.095726 107.533241 129.046448 252.757309 129.067902 114.607933 130.065277 43.622177 131.059875 46.889786 132.070038 31.891863 132.080399 108.635597 133.076614 35.08448 134.082825 74.44442 134.096466 665.093323 135.093567 83.65168 140.050232 345.7883 141.068039 64.093651 147.06395 37.540569 147.091751 275.882477 148.074631 177.228409 148.108978 43.137409 150.119141 10.659717 151.053802 251.605865 153.070282 1352.918701 158.085693 74.38166 159.091599 105.254288 160.100372 164.821335 161.106949 672.803467 163.054474 427.438324 163.122482 226.860992 165.069977 467.465057 166.066071 79.604324 167.073029 478.207672 168.068008 67.887886 168.088364 15.388009 173.108047 239.850311 175.123367 2224.418701 175.132919 27.873486 177.053253 16.612356 177.138626 969.589478 178.063843 563.809753 178.077515 4185.084961 178.088852 94.012878 180.081177 4987.771973 180.093369 58.57814 181.066345 53.577534 181.075821 25.25696 181.141342 20.809874 187.120255 53.486122 188.093567 114.692436 188.128632 32.968452 189.099686 26.709755 189.128174 42.171947 189.139313 2815.101074 190.065292 2506.491699 190.071945 15.969993 191.066879 73.921387 192.0681 926.465942 192.075821 62.87851 192.081528 724.569275 193.06572 64.074669 196.073975 63.22279 196.088242 81.481552 201.102692 187.657791 203.105301 102.61924 203.11795 19419.757812 203.135742 154.704788 205.037537 27.094397 205.075363 919.221252 205.129395 64.427551 206.906052 12.96717 206.930817 22.200876 207.091919 25532.251953 207.111237 89.530708 207.117889 47.866543 207.665634 24.46657 207.982986 10.791445 208.073944 263.189484 208.077866 150.178802 208.185013 11.1703 208.497437 12.558192 209.108551 81.403076 209.286514 10.307165 215.118225 85.311745 216.114731 55.421619 221.103821 45.379166 221.128952 1299.088501 222.569321 20.950609 225.093979 30.629635 225.101501 597.979431 225.10994 62.067883 233.130051 15.181201 235.097748 1102.71582 350.178101 38.167912 354.213043 169.239899 364.181885 29.79397 365.190094 45.030376 366.197845 238.767914 367.180695 259.048309 368.212402 520.306885 369.210968 78.978203 381.207794 836.748108 382.184723 39.813454 382.191833 296.916656 382.196411 17.630619 383.188019 27.565992 383.222504 638.597107 394.187103 73.980743 394.195801 15.22787 395.175262 59.79398 399.211639 118.093849 399.217133 125.527191 400.222961 146.755447 409.202698 382.041321 412.202484 277.840759 427.211365 149.423721 END IONS BEGIN IONS TITLE=CCMSLIB00016267721 PEPMASS=386.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=buspirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267721 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267721 SCANS=3809 44.051651 129.474167 53.039909 273.277069 54.035152 97.358948 55.019291 148.393631 55.05455 1185.486816 55.061787 47.948193 55.197567 19.521128 56.049858 676.263062 58.06728 92.855133 60.04533 193.355881 67.054161 1092.484253 67.058487 81.30687 68.049278 208.286545 69.04512 91.087975 69.056427 62.665077 70.065834 105.442566 71.012932 51.16193 72.080795 1442.640747 78.033768 632.461731 79.029503 1067.40625 79.054428 574.901245 80.049385 2199.050049 81.044579 752.319214 81.059593 63.373795 81.069946 3691.736572 81.076477 197.504547 82.064575 78.630913 83.084709 171.227509 84.045074 61.2327 84.08091 259.811707 93.070061 207.38942 95.060005 2610.919678 95.085403 4511.694824 95.748222 23.783047 96.055527 798.166992 96.080505 215.789276 97.039261 255.226883 97.100594 207.155762 98.059555 267.614655 98.09655 3794.289307 98.114136 48.706886 105.044144 168.794266 105.068619 139.507278 106.03968 662.634705 107.059891 109.708443 107.08548 422.944366 107.092155 32.903584 108.055717 471.501129 109.052544 55.279434 109.064789 6434.722168 109.074852 97.311546 109.101242 4173.249023 110.095566 243.457489 114.09066 69.566116 117.069092 21.602549 119.059998 220.015686 120.055077 376.554291 121.075851 142.583603 122.035538 63.521774 122.055138 35.001926 122.071045 54509.253906 122.084969 504.149506 122.09433 37.805679 122.391991 75.033485 122.398941 41.397793 122.614143 18.434208 122.640984 21.757328 122.881844 33.015892 122.934784 34.236919 123.048729 33.387772 123.059746 46.480854 123.068184 334.671356 123.079994 2313.197266 123.20723 25.681042 123.242195 26.302353 124.112404 711.131226 126.091095 650.671082 131.060333 91.969734 132.055618 118.278656 133.063248 692.285339 134.063034 19.630823 134.096359 210.131958 135.079514 208.132675 136.086731 259.83493 140.106689 2328.999512 140.114807 106.918694 146.070923 68.806488 148.073868 48.289814 148.086716 8140.559082 148.100601 125.035942 150.102829 5516.046875 150.113892 97.498154 150.11795 46.467312 151.070343 91.443634 151.076584 355.581421 152.10672 4583.712402 162.089828 201.983154 165.114548 194.98819 168.101532 2653.151611 180.102081 2438.70459 180.110794 120.393631 194.155121 172.71727 219.15918 245.923615 220.161972 29.808847 222.097504 45.185715 222.149048 4549.125977 265.190857 5803.789062 265.213623 41.530136 291.205414 409.146484 291.213715 57.350712 343.210236 322.449829 384.240326 224.295212 386.052338 37.285595 386.255096 35429.945312 386.276825 198.231003 387.279999 49.940765 387.528442 18.762533 387.632538 19.756382 387.953674 25.62015 389.008484 23.831194 END IONS BEGIN IONS TITLE=CCMSLIB00016267722 PEPMASS=327.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tiazesim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21 INCHI=InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3 INCHIAUX=QJJXOEFWXSQISU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267722 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267722 SCANS=3810 39.023933 43.643589 44.05072 127.321579 58.065411 113.093941 65.038574 516.059875 67.054413 15.177475 68.978424 52.528004 70.065933 150.882217 72.080864 905.325439 77.037712 190.311844 91.055527 335.782379 99.080505 10.30479 103.053635 1622.003662 105.068626 59.522007 106.065025 149.205017 109.01059 21039.716797 109.022552 136.313217 109.1017 33.036079 110.141914 17.108559 117.057007 849.805725 117.772087 16.287027 123.027023 109.434074 131.048904 1462.687866 135.013351 193.30867 135.024933 64.809891 136.020782 70.495682 144.078491 44.055603 148.021484 173.819778 150.000214 91.911926 150.007553 52.076618 150.017929 102.138878 150.037064 27791.208984 150.051056 177.343826 151.056274 35.080418 151.661377 47.971436 152.032379 259.398895 172.07489 19.523819 176.051651 258.229401 177.976959 89.696152 178.012558 76.464836 178.020081 30.760527 178.03244 44405.765625 178.047531 533.956299 178.126968 15.546453 178.420547 49.496552 178.42894 48.998997 178.969635 12.020835 179.160995 25.978201 179.70517 19.511053 179.902145 18.240921 180.028778 232.768799 250.126312 55.300964 282.094635 9675.416992 283.106659 152.023682 283.374084 27.739517 284.093689 71.799965 327.152374 145.632339 END IONS BEGIN IONS TITLE=CCMSLIB00016267723 PEPMASS=448.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CTS-1027 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1 INCHI=InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22) INCHIAUX=ROSNVSQTEGHUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267723 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267723 SCANS=3811 93.070068 19.128885 178.035812 17.061558 448.059113 45.759338 448.066132 17.34333 END IONS BEGIN IONS TITLE=CCMSLIB00016267724 PEPMASS=426.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CTS-1027 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1 INCHI=InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22) INCHIAUX=ROSNVSQTEGHUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267724 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267724 SCANS=3812 69.070023 578.098999 77.038033 177.320709 79.054703 406.675323 81.070045 59.295368 97.064827 899.925476 110.998428 25.845106 115.054054 189.013 126.993233 30.294065 128.061798 395.446808 129.069366 909.776184 131.087021 67.276947 137.755478 20.937395 141.071777 81.315498 143.084702 421.339752 144.093628 768.613586 156.093216 314.979919 159.081268 87.636101 168.056732 1214.273682 175.031006 736.850403 182.071259 40.920605 203.025696 432.952972 205.020508 59.826294 215.02533 340.555267 217.03952 173.459717 219.021423 302.294861 229.041336 251.655792 231.031723 360.7435 233.028702 63.621159 236.119949 85.187965 250.989716 106.894127 266.987366 2045.652222 267.005432 43.502884 268.981354 119.09536 269.005035 140.265823 271.087646 1044.166138 283.087799 89.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016267725 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=32639-99-9 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21) INCHIAUX=XKZLSYWCDJZTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267725 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267725 SCANS=3813 36.599693 11.0 41.391468 11.0 73.751015 11.0 99.268623 11.0 99.299927 11.0 117.554741 11.0 135.112549 50.0 136.122162 89.0 136.643082 93.0 295.235687 11.0 353.45694 11.0 488.421509 20.0 580.943359 11.0 582.519226 11.0 831.183167 11.0 833.503113 11.0 937.359314 11.0 1044.771851 11.0 1157.966553 11.0 1229.457031 11.0 1244.016479 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267726 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=32639-99-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21) INCHIAUX=XKZLSYWCDJZTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267726 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267726 SCANS=3814 30.752232 24.502865 41.957455 21.233604 43.018261 57.406933 55.054264 487.825958 65.038971 322.927094 67.054344 1755.315552 69.069847 551.371216 77.038467 1004.29834 79.05423 5651.404297 79.06469 64.261604 81.070198 1342.586426 91.053879 649.818665 91.061028 61.297752 92.049324 1702.653687 93.069946 6996.09668 93.079735 47.706078 93.730263 22.732853 94.080185 97.316315 95.048706 67.319885 95.086105 124.181747 105.070488 68.956009 107.085602 4364.57959 107.094765 72.452187 118.003738 32.599964 120.044395 3035.065674 120.052361 76.852386 133.101974 138.408585 135.093643 39.318268 135.101837 115.708992 135.116547 71432.164062 135.129639 586.32019 135.135773 75.699432 135.198654 28.16087 135.316025 13.499331 135.455307 25.246944 135.748611 19.341581 135.841888 13.447943 135.852097 18.050982 135.867371 28.01609 135.911423 15.128361 135.930893 11.79361 135.940811 15.508587 135.971085 20.893305 136.009445 22.373676 136.028473 11.101099 136.036362 39.70647 136.063538 15.814462 136.48996 11.635306 136.784775 10.891282 END IONS BEGIN IONS TITLE=CCMSLIB00016267727 PEPMASS=299.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sdz ICT 322 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12 INCHI=InChI=1S/C17H18N2O3/c1-19-13-6-9(7-14(19)16-15(13)22-16)21-17(20)11-8-18-12-5-3-2-4-10(11)12/h2-5,8-9,13-16,18H,6-7H2,1H3 INCHIAUX=NVYPANNIKFKQTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267727 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267727 SCANS=3815 22.41258 139.0 23.27063 103.0 24.626053 109.0 24.732262 134.0 33.74361 109.0 35.210659 108.0 39.013641 101.0 41.029388 95.0 42.023674 113.0 42.027393 233.0 44.040623 1033.0 51.145897 105.0 54.034885 108.0 55.048466 417.0 56.042824 373.0 57.026882 208.0 58.02177 99.0 60.038548 123.0 63.015354 143.0 63.019871 181.0 65.574745 90.0 67.038055 113.0 67.049652 2401.795166 68.044815 1197.0 69.05336 325.0 69.065346 292.0 70.05983 1003.718506 72.040077 1645.0 74.057671 103.0 75.504318 122.0 77.013191 99.0 77.035248 342.0 79.050293 1159.0 80.04567 517.0 81.029495 1288.35022 81.053856 199.0 81.057335 186.0 81.066872 1475.0 82.012939 91.0 82.024323 106.0 82.051353 128.0 82.062759 1829.997559 86.057388 111.0 88.075554 80.0 89.036201 4197.962891 89.775955 136.0 90.050011 97.0 91.051437 174.0 93.031502 92.0 93.055748 161.0 94.062958 5052.022461 94.070648 116.0 95.045113 107.0 95.077271 78.0 95.081863 92.0 96.07843 122.0 97.049805 3419.0 97.06324 136.0 97.080261 123.0 99.042313 222.0 100.074387 84.0 103.053375 104.0 106.063087 90.0 107.051689 182.0 107.072037 261.0 108.07972 1739.0 109.063614 118.0 109.070175 170.0 110.04837 124.0 110.058434 349.0 110.094849 15274.0 110.107307 277.0 110.295662 136.0 110.467278 96.0 111.107071 119.0 114.090347 114.0 115.958466 92.0 116.024437 104.0 116.04805 28795.306641 116.061172 469.388885 120.080231 1034.0 123.064568 127.0 124.199722 81.0 128.106339 203.0 131.746689 106.0 136.07225 83.0 138.080292 217.0 138.090942 14055.701172 139.157196 98.0 141.80925 117.0 143.63118 153.0 143.879745 106.0 143.949463 169.0 144.019196 160.0 144.029205 221.0 144.043915 142031.0 144.058502 1665.0 144.153122 88.0 144.392517 96.0 144.666428 98.0 144.67981 98.0 144.811996 82.0 145.254532 97.0 149.295273 126.0 156.086502 252.0 156.101456 50068.0 156.116623 329.835602 156.183731 79.0 157.119446 211.0 157.133224 90.0 157.428696 97.0 224.108459 91.0 271.682953 102.0 299.129944 240.641403 299.13916 8330.358398 299.159668 117.0 300.156891 103.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267728 PEPMASS=374.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-6126 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C2(C#N)CCN(CC(=O)NO)CC2)cc1 INCHI=InChI=1S/C20H27N3O4/c1-26-17-7-6-15(12-18(17)27-16-4-2-3-5-16)20(14-21)8-10-23(11-9-20)13-19(24)22-25/h6-7,12,16,25H,2-5,8-11,13H2,1H3,(H,22,24) INCHIAUX=VXYDHPDQMSVQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267728 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267728 SCANS=3816 39.012718 145.456848 41.028721 358.517395 41.961922 70.959496 42.024284 3838.48877 44.040291 401.380768 46.020557 225.227463 53.031994 145.190811 54.027298 108.5653 56.006695 4121.587891 56.043125 3099.994141 57.052799 112.862648 58.059044 1386.297363 65.033958 181.719055 67.024284 2009.496582 67.031349 99.400368 67.04985 75.33773 68.044655 800.384277 68.051956 89.534027 69.040207 3091.18042 69.052773 329.294647 69.065285 1361.243774 70.060509 957.364868 77.034569 312.292511 79.050636 361.723633 80.046509 815.30835 81.040764 73.216011 81.067116 290.477631 82.06218 325.901428 83.021088 302.4664 85.037003 464.295502 89.03595 516.948425 91.051598 598.505615 92.046341 105.859108 93.030685 108.907066 93.042809 67.824692 93.052628 72.985191 94.038872 465.943207 94.062805 487.913788 95.058205 7167.748535 95.066368 120.906898 95.070961 138.137924 96.054886 73.665642 97.038139 80.258087 103.039711 168.521988 103.048759 1485.291138 107.047874 275.971039 107.060097 205.558105 108.067329 122.226166 109.026611 936.474426 109.063683 537.553711 109.074425 3268.092285 111.053734 447.384583 115.052963 838.645996 117.03241 660.868713 117.039268 72.39299 117.055954 1163.166626 117.068794 4719.246582 119.048561 156.104126 119.083366 161.740555 121.075615 1062.249756 122.0354 1304.826904 122.043655 109.078079 122.083298 445.555725 124.05056 936.7005 127.055031 479.439789 128.048569 3693.121826 128.062195 362.885284 129.042114 66.84375 129.069122 820.036621 130.027374 321.090454 131.04776 283.537109 134.035706 104.294823 135.042313 116.861519 136.051193 679.086426 136.086014 234.053406 137.046402 110.569962 137.059235 43672.636719 137.072357 549.816589 141.0569 233.482193 141.070786 168.480179 142.064224 341.977905 144.042511 285.307251 144.080154 79.370239 145.051407 2648.041748 145.064651 2413.30249 146.035751 180.614746 147.080673 63.394627 149.059174 6709.217773 149.068619 157.475555 151.038895 93.27047 151.074036 303.02359 155.069595 86.280914 156.043274 890.629395 156.050598 225.337219 156.064026 90.885841 156.080536 520.771118 157.065323 451.341034 158.058273 118.139175 159.043549 75.662735 160.073746 127.554756 160.089569 73.530777 162.066864 239.830414 162.092422 134.282349 163.074203 155.006683 164.070602 111.840363 164.081223 1810.25 170.063583 117.789818 172.039368 64.394768 173.047852 1185.44458 174.067963 280.463257 174.090515 130.278885 177.090576 811.112549 184.076324 411.6745 185.107162 90.791489 186.0914 97.553093 187.063187 131.282059 188.070114 233.285629 189.091141 687.080566 190.087418 270.763245 190.121567 224.591217 201.075607 122.356461 204.101318 142.1026 205.122406 1703.856689 214.108566 147.731812 215.112839 123.259956 216.103485 143.67572 217.093689 147.049072 217.106613 70.607834 217.132523 532.165771 218.117615 769.490723 224.193863 73.017593 230.104965 1540.190796 232.120407 132.133621 243.113251 139.907455 245.106812 63.208683 245.128876 52329.917969 245.147186 535.679321 288.134186 222.534637 306.145203 695.920471 313.191162 26483.041016 313.213379 110.21241 314.17746 155.562988 356.197754 119.956909 374.208832 199.1548 END IONS BEGIN IONS TITLE=CCMSLIB00016267729 PEPMASS=315.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ns-398 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1 INCHI=InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3 INCHIAUX=KTDZCOWXCWUPEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267729 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267729 SCANS=3817 52.023266 425.975494 55.047737 1689.6073 68.045021 89.055344 79.037895 3994.370361 79.048683 67.062691 83.082359 115.78109 95.036766 114.370224 96.042061 247.778641 107.035194 4740.039551 107.986099 17.103329 109.051262 121.214012 124.037521 574.506104 137.034317 5073.34668 138.05455 13.894221 153.029343 134.038177 154.037643 2770.805664 216.020981 2950.248535 216.040161 26.052889 233.022598 1662.618286 END IONS BEGIN IONS TITLE=CCMSLIB00016267730 PEPMASS=355.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163151 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C15H15ClN2O4S/c16-10-1-2-12-11(7-10)18(15(22)23-12)8-13(19)17-5-3-9(4-6-17)14(20)21/h1-2,7,9H,3-6,8H2,(H,20,21) INCHIAUX=URNDSORSHGTTQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267730 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267730 SCANS=3818 55.046959 64.003525 56.042671 297.936462 84.077538 2250.059814 106.994682 54.328907 108.000534 186.618881 109.063614 52.308926 110.997894 190.496216 112.074455 2685.595459 129.008621 46.890301 130.085709 3646.835693 134.004852 3532.225098 134.015594 150.489319 136.001617 114.282181 137.000183 51.583977 139.003998 22.333698 142.085968 128.179474 142.97049 1047.234863 144.966232 34.915859 162.012024 718.401672 169.982208 26380.195312 169.996521 176.845856 170.001282 34.002457 170.212433 39.684719 170.975128 50.708546 171.058777 17.456369 171.979156 4533.890625 171.990128 142.998566 197.977264 20884.798828 197.995575 121.79705 198.109131 11.762738 198.137756 36.057804 199.492874 11.219254 199.974472 2596.58374 225.972 1721.275024 END IONS BEGIN IONS TITLE=CCMSLIB00016267732 PEPMASS=589.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163246 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(OC2OC(COC(=O)CCCCCC)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C26H46O13/c1-3-5-7-9-11-17(27)35-13-15-19(29)21(31)23(33)25(37-15)39-26-24(34)22(32)20(30)16(38-26)14-36-18(28)12-10-8-6-4-2/h15-16,19-26,29-34H,3-14H2,1-2H3 INCHIAUX=XGJANXSKKSTYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267732 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267732 SCANS=3820 97.061691 11.810222 255.121521 22.16025 297.134308 28.835392 298.127716 35.760418 315.065857 19.308357 315.131439 11.632236 315.140961 4010.177979 315.161438 43.123444 315.187988 28.939526 316.161835 13.013318 317.152039 76.659096 589.282593 8882.856445 589.313782 87.466339 590.075256 19.736132 591.257446 14.254516 591.265259 35.119354 591.279175 94.229469 591.293457 188.481705 END IONS BEGIN IONS TITLE=CCMSLIB00016267733 PEPMASS=476.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163058 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1 INCHI=InChI=1S/C24H27N3O4S/c1-2-9-21-14-15-22(26-32(30,31)18-20-12-7-4-8-13-20)24(29)27(21)17-23(28)25-16-19-10-5-3-6-11-19/h3-8,10-15,26H,2,9,16-18H2,1H3,(H,25,28) INCHIAUX=ZJVXSRIHLKGSFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267733 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267733 SCANS=3821 91.05143 242.514618 114.042313 29.314758 145.035416 186.030701 156.041611 253.197556 171.066147 224.909271 172.085342 67.790115 173.068146 3598.058594 186.056732 171.51442 187.084076 15642.558594 188.01564 17.144703 188.094437 23.90477 263.139313 604.869324 264.123413 1098.244873 292.097656 228.97525 292.105957 317.079468 321.144958 8975.178711 321.167938 111.229362 412.200867 194.90358 417.261139 51.495155 431.280243 98.789703 475.308014 66.207199 475.321075 36.152397 476.157166 659.727417 477.318298 76.181625 END IONS BEGIN IONS TITLE=CCMSLIB00016267734 PEPMASS=325.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH00013 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(C(O)CN2CC=C(C3=NNC(=O)CC3)CC2)cc1 INCHI=InChI=1S/C18H20N4O2/c19-11-13-1-3-15(4-2-13)17(23)12-22-9-7-14(8-10-22)16-5-6-18(24)21-20-16/h1-4,7,17,23H,5-6,8-10,12H2,(H,21,24) INCHIAUX=BPEKLIDKLJZYOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267734 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267734 SCANS=3822 55.0177 161.302292 67.040627 106.049149 77.038719 430.598572 82.028542 133.644867 82.065811 115.601624 96.068153 137.501114 103.05426 5114.509277 104.049805 570.410767 106.065559 191.402069 116.049774 3425.128174 128.04924 1802.651978 128.056595 145.116547 129.044006 204.857712 130.065094 8309.802734 131.077316 82.947159 140.048996 489.067596 142.053116 2986.563965 145.075958 818.93866 151.086319 455.763824 155.060486 970.556274 157.076202 10471.973633 163.085159 191.405014 END IONS BEGIN IONS TITLE=CCMSLIB00016267735 PEPMASS=565.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0VM9M42OBH [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1 INCHI=InChI=1S/C30H40N6O5/c1-22(2)41-24-7-5-23(6-8-24)33-30(37)36-12-10-35(11-13-36)29-25-19-27(38-3)28(20-26(25)31-21-32-29)40-16-4-9-34-14-17-39-18-15-34/h5-8,19-22H,4,9-18H2,1-3H3,(H,33,37) INCHIAUX=QRJUFNKCBDLAKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267735 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267735 SCANS=3823 100.075638 360.829651 100.08271 32.981892 128.107239 1819.175171 128.120148 10.508616 129.121872 30.319904 240.090515 14.763866 438.223938 15.535473 565.313232 52.701847 END IONS BEGIN IONS TITLE=CCMSLIB00016267736 PEPMASS=454.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Netarsudil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(C(=O)OCc2ccc(C(CN)C(=O)Nc3cc4c(cc3)cncc4)cc2)cc1 INCHI=InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32) INCHIAUX=OURRXQUGYQRVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267736 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267736 SCANS=3824 103.053596 38.447224 105.067993 42.197067 117.070953 21.693989 131.048889 950.789185 131.054901 94.084732 145.07666 745.749939 146.056656 18.914194 146.074722 32.280773 157.076004 37.729904 171.053543 37.544086 275.11908 128.084732 381.177368 24.905325 425.186005 346.177826 426.196228 38.840504 END IONS BEGIN IONS TITLE=CCMSLIB00016267737 PEPMASS=404.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EDIFOLONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C(CC=C4CC5(CCC43CCN)OCCO5)C1CCC21OCCO1 INCHI=InChI=1S/C24H37NO4/c1-21-6-4-20-18(19(21)5-7-24(21)28-14-15-29-24)3-2-17-16-23(26-12-13-27-23)9-8-22(17,20)10-11-25/h2,18-20H,3-16,25H2,1H3 INCHIAUX=HWXXPLRSBHPGSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267737 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267737 SCANS=3825 45.033455 137.195999 67.054642 88.451385 81.06955 170.574738 87.044456 297.222015 91.055061 90.208107 95.084251 216.562256 97.064377 97.181099 99.044258 434.373291 107.084618 68.292694 117.069283 38.339325 119.085663 92.121986 129.069611 81.700157 129.077652 52.599224 141.091431 110.729996 157.099747 75.413887 195.117889 104.213707 213.162201 105.747612 237.163498 290.044189 253.159576 77.849548 255.172379 77.099586 263.178619 62.545811 280.202911 29.682453 299.201843 494.377655 342.243347 366.931885 375.250275 60.350349 387.253632 165.361725 404.283386 168.403687 END IONS BEGIN IONS TITLE=CCMSLIB00016267738 PEPMASS=375.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydroxyzine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2 INCHIAUX=ZQDWXGKKHFNSQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267738 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267738 SCANS=3826 83.059547 75.960541 84.066109 160.473267 164.06311 57.675999 165.069962 13284.450195 166.04245 18.699472 166.077866 30282.169922 166.093246 421.652435 166.418411 17.439619 166.617416 28.154964 167.202316 47.655876 173.127274 167.780197 183.0802 647.963684 193.077011 458.98877 199.031906 198.195374 200.036255 82.905045 201.030396 31.898066 201.046585 44196.101562 201.457611 19.58672 201.937775 33.904819 202.028625 52.693855 203.056503 217.376678 END IONS BEGIN IONS TITLE=CCMSLIB00016267739 PEPMASS=450.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=asciminib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c(N2CCC(O)C2)nc1 INCHI=InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30) INCHIAUX=VOVZXURTCKPRDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267739 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267739 SCANS=3827 65.03994 182.209396 68.049675 316.34967 70.065987 145.859634 81.059647 68.281189 84.965843 80.268059 92.049599 17.30183 93.033524 98.035095 105.044228 40.058632 126.010551 85.382896 128.050125 78.906021 130.052917 71.280243 132.056854 109.806259 132.069458 41.482624 140.049118 30.906429 142.039429 42.73661 142.061951 69.848434 143.063324 75.066612 144.055511 378.78421 146.033829 42.737648 151.052277 26.952572 154.065582 27.209217 155.060211 94.666756 156.055313 118.157745 156.06839 139.534897 167.058868 103.545853 168.069244 141.690338 170.05809 101.010124 172.05072 80.283699 183.041031 23.876295 183.067184 97.421761 183.091385 138.322372 184.072723 184.857925 184.085144 120.691322 186.067947 57.63372 187.061264 347.296417 190.066895 55.863556 192.000931 225.365173 197.046371 184.927505 197.082291 135.910904 199.061615 195.836151 201.077911 20.109556 211.062088 56.661037 211.095047 174.90773 212.081543 184.849411 212.105881 227.856583 219.089569 61.040798 225.079163 125.406792 229.071274 227.358246 239.092285 1396.85144 240.086716 29.730795 257.103668 738.988098 263.095795 112.233315 288.088745 83.140633 290.102539 81.928619 300.124969 40.061714 302.13089 48.192978 302.140533 111.145386 329.133362 35.997517 330.133331 444.719147 363.039429 46.359673 376.067047 98.626984 390.057617 133.34787 392.073853 353.859131 394.067078 94.499329 394.132202 32.893929 404.075775 349.976868 404.090057 55.762043 405.059387 33.723278 415.069824 79.51355 417.08371 82.666191 422.084015 1678.155762 423.070343 28.882608 430.087341 108.235298 432.103607 7764.865234 432.186432 50.261143 450.114105 4182.837402 450.139465 36.874027 451.515106 39.713261 452.101166 59.525215 END IONS BEGIN IONS TITLE=CCMSLIB00016267740 PEPMASS=529.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=F-0401 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C29H28N4O6/c1-19-25(28(34)38-3)27(23-7-4-8-24(16-23)33(36)37)26(20(2)31-19)29(35)39-15-5-6-21-9-11-22(12-10-21)17-32-14-13-30-18-32/h4-14,16,18,27,31H,15,17H2,1-3H3 INCHIAUX=CSBQPRGTYHAYKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267740 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267740 SCANS=3828 55.016853 56.943615 67.017853 1068.973022 69.044144 75.848328 79.053917 88.382004 81.044479 228.754501 84.04612 42.081066 89.040573 42.192738 91.053879 1071.073242 103.053665 62.994869 105.069923 521.40033 105.076752 46.755249 115.05378 94.292778 116.061882 337.865906 119.085396 222.422913 127.052376 23.682079 128.062347 113.918068 129.06987 846.670654 129.084335 27.315426 131.085403 2937.721191 147.080368 731.405701 150.018906 35.568665 165.079102 72.399384 168.056793 59.414757 168.081345 280.902618 171.105804 200.883469 180.080399 70.715416 181.089325 86.853859 182.083511 69.327042 182.091141 59.396534 183.104935 257.637054 192.065262 73.887016 196.062927 41.424068 196.075592 48.262104 197.079407 76.743317 197.10614 161.403366 208.074173 72.643745 209.08313 377.10199 210.077698 47.62257 214.051132 30.52697 214.090134 45.512493 217.064255 34.560326 226.0867 701.367493 227.087265 31.458883 228.112198 36.856152 229.109863 43.269066 235.064865 33.600666 236.06752 71.121185 237.072586 26.679489 237.08197 57.013172 238.07753 36.376667 239.078995 79.569611 240.102615 27.053083 240.111725 22.092356 241.094131 66.900932 241.10791 46.021278 242.080215 102.291206 242.112137 42.788212 249.085815 83.258759 253.073334 33.372654 254.080643 382.0961 255.075897 149.529694 266.082275 37.347389 267.088104 424.699707 268.10083 20.123135 269.104309 1420.001953 269.116547 37.44352 271.069916 292.211182 271.082367 39.457211 281.05249 51.500065 281.059753 69.319626 283.07193 771.770264 284.069061 68.390007 285.099823 236.95874 287.100525 96.699608 287.105225 80.110184 297.086121 72.964233 298.094635 531.38208 299.102844 1550.777832 299.112671 38.531219 301.083435 179.435837 301.093048 45.483841 313.082642 1333.629395 314.971619 52.930176 315.009796 31.405764 315.071198 38.076275 315.098114 43598.890625 315.119141 339.741302 315.160187 19.803581 315.225342 28.692745 316.007568 31.767401 316.085632 72.750374 316.114166 91.22258 316.130127 68.55648 316.325073 16.303118 316.337128 19.268692 316.466949 25.099659 316.561707 23.814995 316.600739 21.044117 317.095764 138.782745 317.11264 47.015003 331.066864 22.461714 331.079102 28.825977 331.09259 7551.960449 331.115448 42.145905 332.083923 41.230705 346.111298 18.683403 370.182068 90.13546 370.194763 19.754812 414.169434 35.81041 417.178802 181.349609 418.186249 136.453522 429.145508 348.542633 431.162109 155.987885 432.162537 40.919186 461.150208 81.428551 461.170685 6351.228027 462.151398 43.992805 462.199432 17.610924 462.21048 29.173635 463.193298 29.974264 529.20575 33.294796 END IONS BEGIN IONS TITLE=CCMSLIB00016267741 PEPMASS=349.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ME-344 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(O)ccc2c1OCC(c1ccc(O)cc1)C2c1ccc(O)cc1 INCHI=InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3 INCHIAUX=QVCAATSEPLQVBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267741 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267741 SCANS=3829 77.038582 791.583191 79.054214 793.673706 83.012741 221.399597 103.055779 51.976166 106.942047 28.146723 107.049408 4307.661133 108.05471 207.129578 119.046158 70.218399 123.044754 43.474567 125.058769 223.190369 131.048431 244.328293 137.060684 357.387604 149.058609 74.614456 201.091263 91.64492 225.089981 73.588821 229.085754 134.525421 243.102905 54.137272 END IONS BEGIN IONS TITLE=CCMSLIB00016267742 PEPMASS=560.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163099 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C#N)cc2)c(Oc2c(Cl)cc(CC(=O)O)c(F)c2)cc1 INCHI=InChI=1S/C26H23ClFN3O6S/c1-26(2,3)30-25(34)16-6-9-22(37-23-13-20(28)17(10-19(23)27)12-24(32)33)21(11-16)31-38(35,36)18-7-4-15(14-29)5-8-18/h4-11,13,31H,12H2,1-3H3,(H,30,34)(H,32,33) INCHIAUX=UVKGNAGISWNYNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267742 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267742 SCANS=3830 57.06966 617.749756 130.040604 19.389975 214.065063 139.829941 251.031433 46.045799 257.072113 1373.245117 258.053162 42.925255 259.063049 130.05687 259.06955 22.008566 260.070374 135.36499 278.283234 111.48642 292.041382 2385.690186 294.030518 140.797592 294.039307 839.841125 302.070068 2608.831543 303.067566 65.696457 303.078094 3087.203369 303.104248 37.747387 304.067932 37.361172 304.072296 14.326143 321.044678 21.661997 322.029388 32.692913 338.046356 2178.361328 338.059387 41.064827 340.042755 617.634399 415.031158 28.327234 458.039459 1313.705322 459.043274 64.708145 487.011658 92.008232 487.017609 35.053982 489.013489 52.332153 504.04892 35.716103 504.057251 34.071793 506.043579 41.853233 506.053802 39.793228 END IONS BEGIN IONS TITLE=CCMSLIB00016267743 PEPMASS=499.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3787155 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2 INCHI=InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30) INCHIAUX=FNUIAXIWDUBUGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267743 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267743 SCANS=3831 70.065552 1009.28894 84.080482 378.350739 115.054703 253.044693 116.056343 107.690681 117.069283 306.367493 133.065735 110.631973 161.060059 251.142975 191.053864 407.732727 203.906952 38.0411 204.025482 67.935051 204.044403 71.330139 204.063705 122267.484375 204.080887 1584.370728 204.198257 42.72047 204.477432 141.929062 204.486359 99.150536 204.93129 40.335667 204.94101 25.826944 205.147186 19.946554 205.6642 41.360462 205.785767 22.941521 205.815125 40.642944 258.091003 82.834854 258.099396 89.267349 271.10318 124.812065 273.120178 910.583008 274.128784 8645.683594 275.123505 349.324341 499.149658 282.779022 500.148438 72.657555 END IONS BEGIN IONS TITLE=CCMSLIB00016267744 PEPMASS=478.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=212631-79-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1 INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24) INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267744 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267744 SCANS=3832 55.05434 3713.001221 230.039917 103.57338 237.015732 248.714355 245.050919 76.797058 265.010315 26492.785156 266.253967 27.454187 266.387238 50.645313 267.007507 5332.668945 278.018799 200.641373 389.926178 72.438438 389.940277 74.438438 391.915649 2514.377686 391.940033 85.565506 403.913574 175.163513 410.992584 80.681808 445.959229 120.242317 END IONS BEGIN IONS TITLE=CCMSLIB00016267745 PEPMASS=469.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159582 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc2ccccc2cc1 INCHI=InChI=1S/C21H13Br2NO2/c1-12-6-9-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3 INCHIAUX=PWPOWCIBUMEVEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267745 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267745 SCANS=3833 46.447083 44.0 77.039085 222.0 89.938675 89.0 111.521927 105.0 126.046165 105.0 126.681747 81.0 127.054787 7039.0 127.063866 167.0 127.902649 26.0 128.035904 128.0 128.254578 70.0 145.065308 2059.0 145.492523 35.0 146.158234 11.0 155.009369 54.0 155.023056 41.0 155.049057 21625.097656 155.060471 2248.456543 155.159973 26.0 155.943512 11.0 156.389038 30.0 156.6091 71.0 156.715256 20.0 156.927658 22.0 157.187485 23.0 157.248535 20.0 163.05603 45.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267746 PEPMASS=487.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Crenigacestat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32) INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267746 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267746 SCANS=3834 203.058731 40.757 292.10434 68.419044 400.121613 291.040253 469.143616 42.53513 487.156586 4017.49292 487.19754 17.027969 END IONS BEGIN IONS TITLE=CCMSLIB00016267747 PEPMASS=594.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefteram pivoxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1 INCHI=InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32) INCHIAUX=UIYAXIPXULMHAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267747 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267747 SCANS=3835 41.038208 272.224762 57.061504 42.439281 57.069759 6054.423828 57.077263 87.450737 69.045197 87.41523 80.050385 117.552338 85.065414 32.197483 95.061508 128.347168 97.010941 101.671432 97.07547 80.204727 99.001541 122.783707 100.993835 96.440575 106.029976 87.990623 107.059204 81.534531 107.063232 149.188675 109.075821 50.248672 112.021957 660.923096 112.040016 44.256542 114.002632 85.721916 122.006203 130.990128 124.022385 362.217773 125.004807 2298.048096 125.016464 157.662842 126.999001 138.156982 135.997864 87.111717 137.0177 79.618286 137.070358 26.50526 139.032013 294.434906 140.016876 1229.723022 140.999481 701.031799 141.016647 17.774698 141.05159 62.430119 151.05159 51.283642 152.016998 194.106094 156.012161 73.540215 156.022949 1029.693237 156.045837 23.567829 165.014053 138.608871 166.029938 232.005005 166.044632 143.967514 167.006165 19.561365 167.027313 1907.888794 168.009872 84.394699 168.023331 100.382874 180.010056 44.510593 181.018753 518.760803 182.003754 19.185625 183.032669 274.557495 184.01767 109.726212 193.009674 74.943794 194.038483 126.259415 197.048706 109.09507 200.034027 69.681641 201.044022 119.769951 202.030014 62.982933 209.015152 163.562454 209.031601 66.236153 210.020462 313.259064 210.070236 64.757996 211.015137 184.22464 211.02861 871.499817 212.029755 59.034996 213.021988 43.070007 221.048141 64.601128 224.059921 109.868782 224.993225 15.575397 225.034241 134.550598 225.043137 55.47905 225.104111 51.029049 227.006973 69.567993 240.031326 45.436699 240.081924 229.113922 241.022385 17.89749 241.041748 223.207611 244.062729 82.145081 245.047485 68.399429 247.012054 326.222076 248.010574 139.065186 248.018738 529.085083 249.018265 49.326637 253.019333 68.039253 265.024811 26.810246 272.09314 212.202972 274.013367 34.7202 274.020508 167.066833 276.018921 26.21373 276.04129 51.415524 277.018616 81.762222 277.045074 149.626999 279.037537 870.992554 285.007965 56.416065 291.021912 111.370865 292.03183 139.777191 296.060211 28.033459 296.106598 82.970215 303.024414 98.888054 306.048523 1736.794678 307.030731 54.317062 308.043243 141.902435 318.015411 41.967129 319.018219 236.243607 321.039032 35.527504 322.03952 46.141399 324.053375 181.439087 324.058838 737.092346 334.040253 83.275688 347.014618 119.493073 350.037781 20.32604 350.041443 586.110474 352.035095 117.931755 352.054596 52.902851 368.049133 428.540924 396.043152 167.934082 408.114044 177.117462 436.113281 101.414162 481.101379 42.106754 482.104675 65.70488 482.110687 69.958366 482.122467 151.718079 573.140076 17.697563 573.158142 24.057148 END IONS BEGIN IONS TITLE=CCMSLIB00016267749 PEPMASS=549.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163246 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(OC2OC(COC(=O)CCCCCC)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C26H46O13/c1-3-5-7-9-11-17(27)35-13-15-19(29)21(31)23(33)25(37-15)39-26-24(34)22(32)20(30)16(38-26)14-36-18(28)12-10-8-6-4-2/h15-16,19-26,29-34H,3-14H2,1-2H3 INCHIAUX=XGJANXSKKSTYPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267749 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267749 SCANS=3838 53.038933 139.594589 85.028885 1201.358887 85.101204 2687.287109 97.02816 621.1698 109.030563 282.851105 END IONS BEGIN IONS TITLE=CCMSLIB00016267750 PEPMASS=278.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PERHEXILINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2 INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267750 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267750 SCANS=3839 35.998913 128.999878 37.00658 310.21521 38.014317 346.418488 39.0224 1602.932373 39.025066 90.809624 41.038048 3185.256348 43.054123 393.300629 53.038052 2511.883301 53.044922 68.189621 54.933483 42.083088 54.997162 106.125916 55.011745 157.113434 55.054234 79634.625 55.063087 1634.020508 55.195786 33.64183 55.269566 302.024506 55.274181 239.672958 55.604946 29.390131 55.616695 21.308292 55.789284 19.846846 55.813488 15.542512 55.904003 13.448885 56.109943 25.840216 56.452892 11.355258 56.588684 19.956718 57.069679 359.635925 60.578487 58.598648 65.038658 988.288147 66.04657 336.231873 67.054016 29254.173828 67.063629 376.685303 68.244431 32.821457 69.069908 8011.793457 72.081024 540.887878 77.038506 859.104736 77.516899 70.573494 79.054253 4547.685059 79.062027 80.954315 81.069885 25590.011719 81.081467 416.873901 81.718437 18.706297 83.085709 21565.623047 83.09716 96.285721 84.081238 65.681389 91.053963 448.892303 93.07019 3155.127686 93.078636 50.621246 95.085526 33082.457031 95.096252 162.989075 95.755943 14.845879 96.057808 14.3108 97.101418 6456.292969 97.11129 95.032387 98.09481 165.656952 105.045158 77.610298 107.084801 326.108368 109.101196 13004.494141 109.107887 89.551445 109.113342 85.512749 110.355774 34.320709 110.393539 18.392067 110.670616 34.97438 111.117783 581.146606 114.128304 285.595428 121.100342 374.08667 122.105103 170.669434 123.117035 4309.711426 135.117233 536.20813 137.132706 1319.078125 149.133102 152.463516 151.147675 394.179169 165.164566 614.735168 168.176041 433.123199 177.164871 117.427589 179.178772 238.311325 182.190536 8697.173828 194.192154 46.789089 196.2061 8659.295898 196.221298 59.507256 210.221878 218.57016 277.97757 29.561831 278.284058 38801.082031 278.304474 375.753021 278.312103 12.679325 279.279724 22.369745 279.466492 56.499874 279.508575 33.96241 END IONS BEGIN IONS TITLE=CCMSLIB00016267751 PEPMASS=454.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163058 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1 INCHI=InChI=1S/C24H27N3O4S/c1-2-9-21-14-15-22(26-32(30,31)18-20-12-7-4-8-13-20)24(29)27(21)17-23(28)25-16-19-10-5-3-6-11-19/h3-8,10-15,26H,2,9,16-18H2,1H3,(H,25,28) INCHIAUX=ZJVXSRIHLKGSFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267751 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267751 SCANS=3840 22.577837 22.641493 54.03315 371.702667 65.03862 1437.422974 79.054047 805.562988 80.049339 478.067261 81.06855 138.877487 91.044601 275.518097 91.054535 121217.960938 91.066055 2617.458984 91.659737 26.227526 91.736504 12.07045 91.918221 20.570704 92.194321 26.126116 92.216431 26.980003 95.085266 86.710487 106.065567 653.585449 107.048828 905.922668 108.068817 711.908508 108.079987 164.277573 118.065147 251.174713 121.088089 336.897552 123.055344 5078.186523 123.091667 1692.802246 135.054871 942.117126 135.091171 682.568359 136.062973 11695.250977 136.080231 96.472633 137.08345 2423.092773 137.107117 652.309814 149.070908 1478.101318 149.088867 78.2789 151.086746 3123.066895 152.094284 4632.727051 163.049835 543.525513 163.086319 4441.229492 164.057632 761.868286 165.094009 96.274559 165.102142 7374.249023 166.077805 175.418777 168.079895 71.935036 177.065872 733.189026 177.102081 61.945301 181.035233 73.200157 181.101212 564.112488 192.089676 3858.994629 196.098633 318.24823 213.099777 636.404724 225.139282 685.95874 239.048569 335.52832 241.135559 1203.200562 241.153458 90.519424 242.140945 3261.577881 253.134644 268.388641 255.149261 4652.70459 283.144501 6084.216309 289.09964 117.162872 299.162201 1236.193359 347.10733 3605.498047 END IONS BEGIN IONS TITLE=CCMSLIB00016267752 PEPMASS=553.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3104768 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1 INCHI=InChI=1S/C27H30O7S2/c1-32-27(29)26(35-18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-33-24-11-13-25(14-12-24)34-36(2,30)31/h3-14,26,28H,15-19H2,1-2H3 INCHIAUX=CAFIEJZOSNGNBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267752 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267752 SCANS=3841 127.99041 579.470032 129.030167 178.907974 214.096649 1059.233032 248.048096 109.620354 263.105988 95.764183 320.13736 76.692268 321.115234 192.287186 322.116272 1715.135498 323.113373 135.061646 338.09848 113.0 365.122772 176.74054 366.128021 936.38324 400.094727 166.756592 474.146576 3412.718994 553.134216 2572.945557 END IONS BEGIN IONS TITLE=CCMSLIB00016267753 PEPMASS=531.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3104768 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1 INCHI=InChI=1S/C27H30O7S2/c1-32-27(29)26(35-18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-33-24-11-13-25(14-12-24)34-36(2,30)31/h3-14,26,28H,15-19H2,1-2H3 INCHIAUX=CAFIEJZOSNGNBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267753 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267753 SCANS=3842 77.038475 443.202698 93.070015 800.095825 107.047432 514.810608 117.069649 315.005676 121.064545 12765.017578 131.0513 116.219498 131.085678 914.276794 141.069489 110.108818 145.064606 78.129433 165.03746 2796.077881 249.127274 1019.782593 END IONS BEGIN IONS TITLE=CCMSLIB00016267754 PEPMASS=479.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162745 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)n2)CC1 INCHI=InChI=1S/C21H26N4O7S/c1-4-32-21(26)15-11-13-24(14-12-15)20-18(25(27)28)9-10-19(22-20)23(2)33(29,30)17-7-5-16(31-3)6-8-17/h5-10,15H,4,11-14H2,1-3H3 INCHIAUX=VQZXGWQEEZYHMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267754 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267754 SCANS=3843 55.054867 116.969345 77.038605 700.786499 107.04882 953.469177 109.041016 81.535385 120.056343 239.59903 123.043594 486.999939 149.083084 624.379639 174.101944 206.017776 218.114029 52.997654 292.148407 154.144806 END IONS BEGIN IONS TITLE=CCMSLIB00016267755 PEPMASS=428.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL373698 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1C=CC(=O)c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C26H21NO5/c1-31-24-15-25(32-2)20(22-14-18-5-3-4-6-21(18)27-22)13-19(24)11-12-23(28)16-7-9-17(10-8-16)26(29)30/h3-15,27H,1-2H3,(H,29,30) INCHIAUX=KKHZFGDLQNWZMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267755 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267755 SCANS=3844 65.038498 336.692108 117.057915 172.110672 121.027596 330.977448 143.071381 57.921185 149.024033 648.925537 264.103516 414.618835 350.114532 76.298317 382.107849 503.206268 396.120026 66.114449 409.583313 10.557223 421.660706 10.557223 428.149994 825.016846 428.335693 86.701683 END IONS BEGIN IONS TITLE=CCMSLIB00016267756 PEPMASS=414.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefdaloxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1 INCHI=InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23) INCHIAUX=HOGISBSFFHDTRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267756 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267756 SCANS=3845 25.08613 10.404322 43.029873 128.317886 44.98008 329.049438 54.034035 150.759216 55.030151 102.299393 56.01347 131.157455 68.037598 134.913574 68.048485 119.916679 70.994934 188.268463 71.99025 169.796356 73.010437 622.626343 78.034668 95.854965 79.041626 212.154358 80.049309 461.14505 83.989998 352.700623 85.011055 864.308472 86.005981 255.358002 92.050224 138.515457 97.010986 1114.713135 99.000526 773.96582 100.022171 1286.25 101.005516 304.506012 101.016441 71.533966 107.061066 98.873466 110.99086 91.104927 112.020515 296.533844 113.015694 161.339508 121.038467 41.805538 124.021881 661.212952 124.049843 346.216064 125.004112 1038.716553 126.012184 5625.816406 127.020096 171.891968 129.000549 245.280762 134.047089 102.080215 138.001419 73.490746 138.011963 136.888855 139.032852 186.734512 140.017166 151.740723 142.007553 665.323853 144.023331 50.916676 152.016174 671.036987 153.033936 96.996895 154.006943 108.083321 156.00975 393.839294 156.023514 207.200546 166.030426 1176.53418 166.043686 125.286972 181.016876 102.061714 182.026657 204.80864 183.03331 1552.660034 209.011993 963.526123 227.023514 1312.443115 264.040985 85.725319 1000.475647 10.404322 END IONS BEGIN IONS TITLE=CCMSLIB00016267757 PEPMASS=348.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4604615 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nnc(NCCCOc2cccc(CN3CCCCC3)c2)s1 INCHI=InChI=1S/C17H25N5OS/c18-16-20-21-17(24-16)19-8-5-11-23-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21) INCHIAUX=NXYZIYYNFQHSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267757 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267757 SCANS=3846 39.023594 99.771812 41.039692 96.383728 44.978844 98.133202 56.049759 159.476883 57.04406 97.54039 58.065475 549.237488 59.04768 169.427887 70.040161 628.298645 71.990967 806.411987 74.00621 1557.043213 76.022316 87.218346 77.038414 306.927979 79.053993 128.674942 84.080902 1694.414185 85.010124 210.155807 86.095833 119.267082 91.054382 1391.640747 91.060257 164.247986 95.048233 176.005295 98.095451 171.887054 100.021339 371.532043 101.017029 45.81461 102.006256 29.043013 102.037338 3003.148926 103.053108 219.383713 104.032555 103.487022 105.070419 226.94249 106.064423 305.331482 107.049217 2964.156982 107.058113 358.745361 114.026108 15.223129 116.05043 288.815063 117.022148 358.378448 117.07 379.833466 118.041039 168.525436 119.049759 320.121918 119.084946 690.446472 120.042412 239.560425 120.079285 282.043121 121.064552 399.488678 123.026871 367.717041 129.022614 2070.230225 129.053192 85.81778 129.071808 97.096405 131.019348 125.818741 131.050201 178.359589 132.045319 267.388794 132.056412 478.389679 134.059418 369.876007 134.072189 505.453949 135.099518 68.650787 139.02179 164.556519 144.057037 115.013374 146.059814 535.402893 147.028229 61.527969 147.081116 1696.942383 148.062729 65.047401 150.014633 98.638626 151.021622 255.343704 155.038239 245.196915 157.054138 4906.112305 157.065262 168.104919 159.048904 32.100304 159.067688 228.435776 160.075851 94.111351 162.091736 151.912109 163.023087 489.381042 163.075592 197.417587 164.08342 394.495972 174.090469 369.608276 178.034607 86.78331 179.051895 146.373352 180.048676 171.329666 187.84671 23.911894 188.09549 181.785126 190.125671 151.672897 191.05658 136.323181 192.047348 142.224808 192.13797 1892.804199 201.101654 149.824539 204.114227 521.364075 218.037796 90.959984 218.063263 134.04924 221.073746 289.174377 222.059875 89.190033 223.104019 68.650787 235.064819 524.971924 235.090897 179.697037 246.068375 127.813942 263.096497 4351.978027 274.19104 74.992424 348.185028 3821.917236 348.197266 239.525421 349.242828 82.186119 END IONS BEGIN IONS TITLE=CCMSLIB00016267759 PEPMASS=295.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlorothiazide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1c(Cl)cc2NC=NS(=O)(=O)c2c1 INCHI=InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) INCHIAUX=JBMKAUGHUNFTOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267759 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267759 SCANS=3848 78.034103 85.747978 88.017799 121.390343 89.025787 274.122345 93.045921 97.0 96.983871 258.203339 111.995605 160.284714 114.010696 90.382072 117.04467 286.504425 121.040527 112.089455 123.993622 342.218597 129.021744 178.813187 139.989029 418.967682 141.951645 365.288208 143.966019 64.99192 155.000961 166.390152 155.987198 117.99173 157.014923 93.463448 158.000046 349.78067 159.961731 73.886108 169.945206 107.113892 203.951065 422.23642 204.984543 555.350952 206.981155 62.837437 214.96698 616.212158 220.976532 558.680542 230.96225 245.634659 278.929657 440.362305 295.955078 254.661621 END IONS BEGIN IONS TITLE=CCMSLIB00016267760 PEPMASS=401.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL292624 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1 INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2 INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267760 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267760 SCANS=3849 43.019409 91.475586 44.049061 105.572823 55.018116 384.661682 55.054401 205.814255 56.050293 310.869019 67.054451 115.938255 69.057922 232.355377 69.066788 82.873863 70.029007 2688.325195 70.036682 69.173401 75.023033 38.976295 80.048775 233.39328 82.065269 674.530884 84.083023 75.814674 87.055748 377.565887 93.056526 76.357742 94.065247 148.061478 95.02932 259.944061 95.07251 46.015625 96.080711 395.638031 97.038971 95.613319 98.097816 80.626617 99.055565 1678.680176 103.054298 107.906883 106.065552 170.652557 107.072952 64.304535 109.044357 1986.365234 109.07753 133.294464 110.094948 121.383926 111.104202 142.152206 113.042091 80.748749 113.070168 298.709442 115.054008 31.102757 120.079308 68.152328 121.045639 90.21357 122.050079 71.561768 123.023865 12050.483398 123.035873 210.555481 123.043602 42.309006 123.060829 73.112083 123.09156 52.741074 125.071259 4758.132812 125.085213 118.154266 125.569733 42.276936 126.380623 22.645943 129.070404 67.76635 133.043762 124.523773 135.060577 948.868896 146.053604 405.415588 149.071274 1449.369507 151.087326 227.851517 153.070312 148.648224 161.078812 207.450851 163.05513 437.234406 163.0923 408.153625 165.068909 103.376602 173.07576 260.127563 175.088959 77.064102 176.064713 107.437645 177.069977 595.283936 177.085556 72.436684 188.088669 181.786407 189.094345 73.629356 191.086624 1825.366455 192.123535 31.305597 194.092285 12499.616211 194.108963 87.806656 194.114227 76.257683 206.094513 21.006708 234.128799 7556.59375 236.099426 12.409535 243.953964 12.077229 259.124573 1790.587524 260.122284 65.681007 275.120331 253.382828 276.971344 23.107418 277.030273 17.494383 277.06665 15.579799 277.134766 39001.890625 277.155121 283.870697 277.630432 17.013855 277.722015 36.144505 278.105743 11.172743 278.171265 15.278304 278.26001 40.499088 278.474884 24.042715 278.527618 24.721548 278.882751 20.359106 278.912964 23.463484 279.129333 67.797356 279.148163 116.553719 401.196472 1532.08374 491.271942 31.734365 END IONS BEGIN IONS TITLE=CCMSLIB00016267761 PEPMASS=423.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL292624 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1 INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2 INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267761 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267761 SCANS=3850 27.883726 11.0 35.080444 11.0 39.139454 11.0 49.825577 11.0 71.05172 11.0 85.64402 11.0 87.080223 11.0 89.708565 11.0 96.85495 11.0 119.607155 11.0 139.767197 11.0 163.095215 98.0 164.826767 11.0 173.702377 11.0 175.453827 11.0 177.473419 11.0 178.168762 11.0 188.089233 11.0 195.440201 11.0 206.175705 11.0 224.828445 11.0 234.127808 337.742126 235.078552 11.0 272.877625 11.0 283.84079 11.0 299.112793 100.0 299.120941 150.0 311.982391 11.0 350.463043 11.0 353.492126 11.0 385.621796 11.0 408.846191 11.0 423.182861 338.0 444.631439 11.0 452.682129 20.0 503.94043 11.0 608.441101 11.0 619.915649 11.0 621.042358 11.0 634.152588 11.0 660.363586 11.0 754.261841 11.0 803.773438 11.0 847.070068 11.0 857.800293 11.0 923.198853 11.0 931.195068 11.0 973.045105 11.0 995.950073 11.0 1060.077393 11.0 1062.738281 11.0 1065.381836 11.0 1084.827271 11.0 1089.156128 11.0 1101.172974 11.0 1111.076782 11.0 1112.815552 11.0 1132.75061 11.0 1160.190796 11.0 1245.944946 11.0 1253.496094 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267762 PEPMASS=378.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JNJ-38877605 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1 INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3 INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267762 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267762 SCANS=3851 42.034523 103.440781 54.03421 56.852219 65.040573 130.198318 77.026398 106.14698 78.034943 121.497284 78.045265 61.10371 81.045525 108.628891 82.052872 162.005798 83.054878 86.136017 90.034515 54.538231 91.029068 61.134743 93.044815 130.136276 102.04689 59.752728 103.029182 52.406094 104.036751 135.438873 105.045059 218.875656 106.038742 60.038036 108.055962 350.028351 117.03392 65.171417 118.040642 53.612297 118.053658 157.447815 119.040993 70.878876 119.052002 163.214233 119.060577 1211.198853 125.03833 118.343979 128.04953 300.578552 129.057022 5086.370117 129.068726 91.351219 130.039368 293.845764 132.055969 597.898254 141.056427 716.765137 144.055191 199.691299 145.053085 73.277397 145.063339 1652.82959 153.046402 57.834137 155.057953 72.684326 156.056763 59.533318 157.052795 57.794453 159.047943 78.803642 159.066818 1176.942871 169.044617 139.76506 171.046341 109.501534 171.065704 162.843597 172.055176 640.879944 172.070404 51.34576 173.051437 186.272186 176.051407 64.790321 178.046036 1124.07666 178.063889 96.738983 179.054153 11115.84082 179.065277 51.825726 179.072327 85.842438 180.066162 66.679459 184.05545 160.626587 185.050537 446.378143 189.053299 62.707378 190.045135 71.587006 191.054474 823.473938 193.072144 108.109222 196.057007 116.946396 198.072479 126.279251 199.063171 95.004181 200.06279 59.295525 203.06015 54.903507 205.05719 1804.66748 205.074387 86.423203 208.057205 56.283333 209.048279 56.288868 211.066147 267.783203 216.06781 55.649281 221.051849 143.646561 223.066849 748.07135 224.063049 190.735764 232.088974 141.230484 235.067322 189.366974 236.075974 92.655182 237.069626 494.757996 242.071411 216.810074 250.092484 60.959717 252.093735 1111.694824 255.076996 93.591965 255.091919 103.926117 256.087952 163.386551 262.078491 282.284943 264.080109 57.208622 267.077789 143.004028 268.069977 112.894188 269.077698 227.733536 269.084045 376.322693 274.074249 50.417572 275.086151 203.485672 280.09375 93.238182 281.095337 182.356125 282.090485 56.85603 282.106018 95.391075 283.097321 215.786697 286.075439 144.997299 288.084412 156.342743 289.086609 141.234802 294.076447 69.02504 295.08609 299.408844 303.103607 290.329895 308.095032 56.696251 309.102875 112.31665 310.105469 704.76593 310.114685 77.718987 311.102142 147.597549 313.089386 69.215508 314.082764 125.303909 315.096191 87.663353 316.096375 98.106613 328.097046 120.705124 330.10141 48.855789 330.114166 328.073792 336.09317 111.405792 338.114929 136.9039 350.11795 73.272804 358.120728 1720.165161 359.128052 60.645351 378.127045 42729.863281 378.143555 57.679146 378.150848 372.006195 END IONS BEGIN IONS TITLE=CCMSLIB00016267763 PEPMASS=465.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Crenigacestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21 INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32) INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267763 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267763 SCANS=3852 25.237923 60.423664 44.050056 4446.747559 44.054668 182.063858 45.034012 85.534142 77.020226 114.698723 97.026596 57.479771 125.020638 952.896729 166.065262 168.401535 168.063568 1441.640869 168.078964 35.133713 170.049057 31.632998 179.061752 98.293968 180.069504 345.582794 181.076309 7212.907227 181.089691 143.346146 181.097412 15.857086 193.072861 109.158905 195.096039 42.905514 196.061722 144.911148 207.091507 492.434631 208.088104 229.282333 209.07341 163.821152 209.10672 863.453308 220.086349 65.753784 223.086685 3539.50708 224.117889 397.732697 224.252274 17.143528 225.088043 106.814079 225.102158 21010.400391 226.018005 41.11961 226.31926 28.728262 227.118393 208.233307 234.100098 108.518776 235.087067 88.695541 236.083344 85.857727 236.092484 103.44912 237.09964 142.302811 241.093811 67.120132 251.103485 144.533005 252.102524 30.114637 252.113373 3673.312012 253.097839 581.925964 262.098846 172.202454 270.12262 5232.487305 271.230042 29.875139 279.129333 42.29916 280.10907 257.059753 306.120728 11.701468 307.128326 32.039665 323.149384 24.041115 324.135681 359.188324 324.153534 20.403719 349.117615 175.359085 419.148865 11.486249 419.16925 763.199524 447.164612 1854.199585 END IONS BEGIN IONS TITLE=CCMSLIB00016267764 PEPMASS=305.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arofylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(=O)c2c(nc[nH]2)n(-c2ccc(Cl)cc2)c1=O INCHI=InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17) INCHIAUX=GVTLDPJNRVMCAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267764 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267764 SCANS=3853 44.013603 53.183105 55.030151 40.756763 67.030518 26.253727 69.992561 37.848068 71.021217 20.032452 75.023872 64.549072 81.009026 169.734772 81.013596 43.82299 83.023392 25.368319 84.984222 22.510893 92.048714 26.640789 99.019684 88.164848 102.033775 77.390373 103.042503 275.142548 104.026649 126.252304 110.999527 473.554718 112.996338 36.211533 119.036972 84.524559 120.044777 232.628738 126.030304 113.190773 129.010223 72.145279 129.043518 136.620316 130.029617 83.321739 137.988861 45.796638 138.010498 1023.226379 138.017136 20.424137 139.004684 89.489685 142.053635 44.796722 145.038406 25.853861 147.994629 99.20533 149.992157 49.59304 150.011185 12.353877 153.021255 35.981655 154.006256 69.770935 156.055725 178.673401 157.06813 46.657013 158.04718 187.600601 163.004639 49.314461 163.990417 37.948559 165.021286 621.987732 165.025452 42.885986 166.004898 380.299286 167.018768 26.635332 167.048035 137.615448 168.001602 16.877712 175.005692 170.448914 177.00061 16.98719 184.051086 84.849205 184.074295 46.630276 185.05835 4368.07666 185.070953 46.027508 186.050781 32.658058 192.02626 88.821152 192.033417 224.41893 193.016541 222.828537 202.017975 108.360489 203.001434 49.185558 216.828018 21.987656 218.012161 30.299433 219.041168 53.08316 220.027145 6839.465332 221.36264 10.45906 222.017578 33.678047 245.022537 45.455452 246.004608 137.683304 246.013123 31.296898 247.019409 21.702597 263.033264 4134.340332 263.046478 28.08992 265.026184 68.076385 305.07193 52.433681 305.078979 304.721954 END IONS BEGIN IONS TITLE=CCMSLIB00016267765 PEPMASS=417.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Forasartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nn(Cc2cnc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1 INCHI=InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30) INCHIAUX=YONOBYIBNBCDSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267765 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267765 SCANS=3854 53.038708 102.329094 56.049629 117.396751 78.034668 364.797943 80.049644 689.370422 81.044014 216.560791 82.064499 72.850929 84.080879 72.863182 105.045792 75.680611 115.05584 97.316925 116.050255 100.383324 117.062836 70.901909 126.102715 117.692566 127.054604 1151.568481 128.048981 253.37886 129.069031 483.295166 130.040268 45.031731 131.060654 85.860596 139.055084 124.33445 139.111938 344.055145 140.050415 482.529816 145.065552 212.736771 152.061844 638.47699 153.0569 263.378571 154.065033 3851.028076 154.081161 118.797691 155.060379 255.609756 164.049713 106.438538 166.066483 635.500488 167.060181 219.087677 168.080505 54.546886 171.061264 46.142647 179.060608 558.195557 179.071381 65.173637 180.080826 3081.942139 181.075989 3230.155762 181.088989 1224.150757 182.106384 21.947718 182.114044 34.711651 182.165253 5399.92627 182.178894 110.729202 188.115082 68.255615 191.060928 508.610352 193.065414 228.862747 193.07692 875.348633 195.092117 39.453312 206.070328 375.787872 207.079071 6362.131836 207.096741 54.184433 208.075378 107.408676 208.086777 21328.587891 208.103851 61.990028 208.922577 17.498077 209.07312 52.410267 209.110138 39.705524 209.632843 35.925655 209.658081 27.209904 210.002975 36.364372 211.388855 11.089626 236.090927 66.568794 264.150726 68.411385 289.142578 115.248711 303.162048 52.378235 317.172028 140.433533 317.179321 91.915596 318.183685 494.522034 320.123383 23.17252 331.192841 540.492798 332.207794 80.708237 360.230255 1032.637085 360.24823 98.622658 372.217041 62.204117 374.234528 645.99823 375.247345 109.173248 389.245087 1731.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016267766 PEPMASS=448.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Domatinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4N)c3)cc2)cn1 INCHI=InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29) INCHIAUX=PRXXYMVLYKJITB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267766 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267766 SCANS=3855 77.038826 371.109924 89.038223 1433.729736 102.041786 107.395943 103.053932 1280.712402 105.051819 77.841026 108.067497 49.564171 116.049362 8231.84082 116.061493 57.940693 117.666847 22.182775 119.036354 27.780117 126.970085 33.826176 128.04921 1410.118164 128.057495 196.321991 129.04718 99.07457 130.065201 6566.291504 130.073761 142.927475 130.083878 147.224335 131.061234 163.319016 131.380783 22.494295 140.048981 642.630066 142.052551 3515.276123 142.063263 70.386421 145.075531 960.915222 145.080063 43.292435 155.060562 277.143188 156.068817 1695.841064 157.030365 16.24865 157.076065 20349.523438 157.091812 205.120773 157.867218 20.271093 161.071411 87.294914 173.070999 15824.206055 173.087204 178.449753 173.182587 20.771715 174.067261 206.149078 174.191238 20.008181 175.086517 587.096985 185.083008 445.481384 205.043457 60.345032 221.038055 9251.874023 222.459244 13.89218 223.035004 83.777763 276.113953 22.541809 340.075256 5245.59082 340.087585 139.298355 341.062622 97.355232 END IONS BEGIN IONS TITLE=CCMSLIB00016267767 PEPMASS=514.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENCALERET [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)O)ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2cc(F)c(Cl)cc2)c1 INCHI=InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35) INCHIAUX=UNFHDRVFEQPUEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267767 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267767 SCANS=3856 23.750669 26.419394 35.112953 19.933687 53.040241 19.478132 55.054382 189.329086 56.050087 200.509811 74.060005 825.133423 91.054352 36.821896 92.070786 2541.353271 103.053711 501.059509 103.065132 30.794268 117.070824 351.917358 141.072372 132.405869 143.005478 2451.520752 143.016327 40.333042 145.003662 177.275864 152.063049 269.274811 153.070618 582.374207 155.085358 270.593445 157.020706 69.739532 165.069839 3325.179688 166.903366 15.444862 166.985703 29.44982 167.071854 63.174961 167.085419 13093.529297 167.100098 155.38063 168.261749 25.591612 168.909546 13.278355 169.19313 12.311112 178.078979 228.861526 179.076675 32.86253 179.085236 813.470032 180.093262 6940.348633 180.110031 38.744831 180.892258 23.462116 185.053833 245.414825 192.840424 25.129169 193.100922 1525.888916 195.094589 47.970856 195.116974 33258.128906 195.132431 97.01754 195.13591 36.939735 195.81926 14.87573 195.902542 13.462179 196.021973 18.577024 196.138504 35.713791 196.854141 20.729939 221.096115 393.340546 239.105881 1008.380371 276.116913 376.990356 END IONS BEGIN IONS TITLE=CCMSLIB00016267768 PEPMASS=448.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-85958 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1 INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30) INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267768 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267768 SCANS=3858 21.436594 11.0 34.229843 11.0 47.867397 11.0 57.830849 11.0 69.058891 20.0 72.157463 11.0 81.070152 135.0 94.367111 11.0 97.026596 89.0 127.525406 11.0 136.122223 11.0 138.58136 11.0 145.037277 11.0 198.145798 11.0 201.939896 11.0 206.825699 11.0 246.710281 11.0 253.355942 11.0 265.979034 11.0 283.745514 11.0 304.159088 62.0 312.593018 21.0 375.215881 58.0 375.401489 11.0 401.650177 11.0 402.305145 11.0 403.780823 11.0 410.295624 11.0 412.908478 11.0 447.218414 70.0 463.803772 11.0 501.658325 11.0 516.727356 11.0 523.978699 11.0 558.065735 11.0 568.802429 11.0 605.036621 11.0 638.050354 11.0 648.950928 11.0 649.158997 11.0 689.577698 12.0 715.200867 11.0 739.752808 12.0 775.458313 11.0 831.943787 11.0 835.807922 11.0 901.434143 11.0 990.307556 11.0 1120.478149 11.0 1122.539917 20.0 1137.915649 11.0 1151.796387 11.0 1184.151489 11.0 1190.125732 11.0 1225.231201 20.0 1230.82312 11.0 1262.699097 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267769 PEPMASS=466.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-85958 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1 INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30) INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267769 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267769 SCANS=3859 44.98 822.083862 55.01757 268.698517 77.038643 520.582581 79.054337 227.719727 81.033897 131.280273 89.038055 179.513977 91.054268 658.441956 93.032288 84.476707 107.049156 850.242493 111.043182 135.812881 115.054222 360.399597 116.06514 176.810303 117.036018 112.183746 117.069618 631.256775 118.039848 256.229889 119.049026 1377.809937 122.039337 408.688416 123.043633 955.001526 125.993683 381.138306 129.070953 165.161743 131.049927 174.221008 133.030655 153.928055 135.043884 8863.495117 137.023605 214.464813 138.030945 1163.075317 143.047256 857.59198 145.065414 299.59198 146.034637 320.033905 147.043854 3049.448975 154.012238 641.967712 159.044174 321.014496 160.052933 348.066772 165.070374 181.922104 166.011917 16045.388672 166.023972 408.630707 167.006546 132.945419 167.019745 16063.521484 167.054626 116.825569 167.085205 94.407677 168.009567 232.525665 173.059479 1339.099854 179.08519 113.922104 194.070663 117.087212 207.079391 203.931412 219.078506 82.96273 222.246399 26.697721 232.057953 98.1558 235.075134 505.82605 236.083572 772.247009 247.075928 66.398811 249.091537 411.642181 253.082733 293.701874 254.045044 172.862839 260.053528 330.878113 260.082764 150.838257 263.070251 1728.072266 266.041565 89.087212 266.063568 71.862839 270.035583 257.920013 273.021851 83.04995 276.054657 75.1558 277.087616 387.140533 281.081146 2012.349609 282.086823 2844.747559 288.049713 3550.706543 295.047943 124.651138 295.097656 892.321716 298.034088 129.990677 299.090881 360.579041 300.050995 474.053894 300.098633 851.397583 300.109192 143.884842 301.055634 1554.898315 302.041107 106.077896 303.060547 60.099899 303.090179 46.701088 311.040558 643.443481 312.048706 1912.69519 313.056366 3522.605957 314.045898 128.773041 326.063843 140.01268 368.111938 135.694351 369.118256 231.0 374.0979 102.812889 382.064697 93.193062 382.087952 45.065216 400.081848 126.073624 402.096466 1504.438843 420.107361 380.380585 430.090637 4315.291992 430.124481 56.292961 430.685333 18.738354 448.101349 5665.262695 448.132324 97.878105 END IONS BEGIN IONS TITLE=CCMSLIB00016267770 PEPMASS=388.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nufenoxole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1 INCHI=InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3 INCHIAUX=CVOCKGAVXLCEGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267770 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267770 SCANS=3860 42.021751 36.016254 44.037991 185.794266 56.00523 233.704086 56.041176 61.537895 58.057613 211.74115 65.031837 49.913795 67.047371 80.37117 68.043579 34.155003 69.039337 274.680664 77.033897 159.116577 79.049316 86.352882 82.061401 1429.312866 82.072685 38.964455 83.058281 36.313103 83.069885 106.456566 85.035591 71.891541 90.043541 24.440916 91.043823 47.527317 91.051292 3142.991699 91.057594 46.56498 95.082985 174.447372 96.078026 55.441734 103.037781 49.765965 103.052231 1823.731812 105.031403 160.248184 105.068024 220.844147 110.094971 74.011238 111.102692 394.007294 115.05307 13473.103516 115.063667 105.218216 115.067528 49.912029 115.129051 12.967099 116.191849 12.058502 117.067863 64.549873 124.111359 526.298767 128.060501 69.900238 130.063934 313.351715 130.068268 16.3967 132.043823 362.938049 138.127625 379.077759 140.047287 42.861515 152.056061 58.487026 152.063599 206.399994 157.072586 43.710732 158.059326 192.035858 165.069489 845.444885 165.08168 32.173607 167.085449 1939.354858 167.093689 157.465332 178.077545 2136.141846 180.09285 95.869011 190.061127 38.849785 191.084946 160.446991 192.081268 936.385437 193.101257 2700.758789 193.113052 21.196863 199.084991 18.105423 200.093491 58.863453 203.087799 36.789326 208.075089 123.328751 208.111847 908.936157 217.089722 122.148849 218.095673 755.939087 219.09256 94.532143 224.144684 19.881907 235.118759 50.901882 235.124527 68.825813 236.130753 49.161308 249.102936 139.517288 251.116898 48.700157 277.048889 11.680295 277.104156 16.927599 277.116608 80.177399 277.133453 27903.519531 277.152954 113.591972 278.172516 17.793285 278.179535 17.354013 278.477234 14.199483 278.498108 18.786467 279.153931 51.581528 279.798157 10.622303 357.436096 25.16501 388.152222 31.983292 388.169495 28.53483 388.238556 10005.277344 388.25943 58.15662 388.263153 29.847256 388.273712 45.65749 389.217377 10.996008 390.102783 14.630851 END IONS BEGIN IONS TITLE=CCMSLIB00016267771 PEPMASS=402.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Evogliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27) INCHIAUX=LCDDAGSJHKEABN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267771 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267771 SCANS=3861 39.009743 84.900604 41.026157 95.567482 43.005489 195.381714 44.037888 859.861145 54.025009 53.633644 56.042164 531.731262 57.061806 431.599792 58.056866 215.705109 60.037212 613.320862 68.043396 105.111084 70.023041 267.210663 70.059814 673.62561 71.055008 4952.136719 71.064873 62.167641 72.038963 390.350952 82.060997 125.537239 83.056618 629.55249 84.040733 36.433762 85.072853 17064.53125 86.056648 4065.417969 86.215698 38.362518 95.058479 49.643661 101.068253 707.769531 103.084663 6470.244141 104.091011 72.834648 113.034019 74.32061 113.058823 101.765778 113.069389 51073.171875 113.082436 471.991852 113.089668 54.775513 113.186478 14.685087 113.635155 33.611408 114.052048 21.654785 114.237869 29.306435 114.802635 34.663124 115.092278 34.485195 127.034447 5313.005859 127.047081 66.142487 127.052803 45.697742 127.085457 541.178162 128.069717 103.35466 131.080826 5298.125977 134.040131 373.42868 143.081604 547.046936 145.026154 284.327148 151.035446 231.386642 153.037903 236.441971 154.046219 6269.876465 154.740021 21.965731 154.998581 67.509506 155.081314 33311.347656 155.09581 242.305527 155.107544 29.496662 156.063568 27.556162 156.077133 107.430603 156.447922 15.768556 156.895157 11.543648 157.027512 138.099365 157.063766 68.692436 157.082626 55.870998 171.041122 658.214661 173.092682 796.467712 174.052414 28075.759766 174.062103 154.984802 175.094116 96.267632 199.035919 326.237854 216.065521 467.181335 217.045609 72.272377 234.072739 337.720276 242.079742 68.1064 299.098999 459.524078 300.133911 148.9366 311.100403 401.427856 316.132477 69.387001 328.129028 215.577866 329.104218 214.257401 329.114777 89.276222 346.1362 384.292023 346.155914 88.72776 END IONS BEGIN IONS TITLE=CCMSLIB00016267773 PEPMASS=342.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-816336 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1 INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2 INCHIAUX=OAAZMUGLOXGVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267773 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267773 SCANS=3863 50.005348 19.82366 51.013058 71.69709 53.030205 72.040382 55.010857 31.592052 55.045891 116.789833 56.041786 53.18959 65.033165 268.777069 67.04847 2352.232666 67.857414 26.92964 74.055397 165.073685 77.034416 823.952332 79.050079 5973.772461 80.062431 48.282944 81.065964 774.144409 91.05117 14937.003906 91.061882 126.521355 91.067017 27.999231 92.365631 17.89868 93.067039 786.678284 95.047951 117.628113 95.083794 612.001038 103.053566 330.686646 105.032036 317.055206 105.067932 4461.916504 105.075508 31.562246 105.083687 12.154205 107.046692 203.771698 107.083412 259.618042 115.052788 1040.847656 117.050117 28.672943 117.068665 5071.691895 117.079918 97.280731 117.743507 31.220535 118.077072 343.827881 121.100525 504.563171 121.105499 27.313747 127.052437 50.793491 128.061264 674.598145 128.071518 71.153236 129.069 3007.880615 131.066086 38.608006 131.084854 8553.785156 131.10701 21.152615 141.069229 1988.581299 143.084808 3841.03418 143.100296 50.511963 147.117294 62.7122 149.095932 170.201279 152.062683 139.523376 153.070557 281.919708 155.06163 51.115105 155.085251 6511.625488 155.094055 141.974258 155.979736 14.640114 157.100708 259.620331 165.07019 105.060211 166.076782 170.899551 167.085373 9690.736328 167.100128 71.678093 169.100357 66.416183 180.094681 68.906441 181.101959 985.105835 183.116272 121.256622 194.108627 33.519417 199.149353 646.011536 209.13266 21500.25 209.14743 124.864288 209.995621 10.772203 210.07843 18.013386 210.113724 18.074497 210.176331 12.950362 211.12883 11.137661 227.116928 14.095201 227.130859 56.711773 227.143417 21497.046875 227.16124 80.618355 228.963928 23.714024 229.076706 15.393717 246.149048 43.245148 264.159241 195.916077 342.186859 77.246613 342.206604 4047.410156 342.226105 78.688232 343.220917 123.651428 END IONS BEGIN IONS TITLE=CCMSLIB00016267774 PEPMASS=441.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ravoxertinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nccc1Nc1nccc(-c2cc(=O)n(C(CO)c3cc(F)c(Cl)cc3)cc2)n1 INCHI=InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27) INCHIAUX=RZUOCXOYPYGSKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267774 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267774 SCANS=3864 43.006054 168.426041 44.038677 30.912521 53.029789 423.186432 54.024738 132.032837 71.054558 81.813591 75.017265 60.075733 78.029335 87.391472 81.040741 728.184082 81.046173 25.152704 89.035545 263.966034 94.024712 29.71876 94.038223 74.160507 95.025337 117.665337 96.053688 126.123222 97.057602 37.025173 98.069542 267.495911 99.021095 265.809723 102.030952 50.334091 105.062721 60.138397 106.05043 98.96627 107.058975 117.309692 108.053795 391.256042 109.000671 28.495758 109.043167 10223.680664 113.037766 67.81002 116.989906 23.73217 117.033623 97.889565 117.043312 206.842453 118.040497 90.685616 118.051437 36.107613 119.02906 285.21814 119.059494 903.928894 120.036232 3332.043457 120.043823 294.308655 123.064606 154.703262 125.014389 7502.067383 125.026741 97.690636 127.011299 1372.832886 127.055038 91.7854 129.043182 363.093903 131.005569 922.311523 131.95723 24.533722 132.043961 177.407974 133.001556 37.283295 133.078674 62.069008 134.070786 104.167976 134.998886 688.573059 136.994019 78.863472 137.039429 1568.720947 137.051208 181.130341 138.057831 125.847527 143.005173 345.030457 143.060928 37.039848 144.055771 477.8414 145.020721 462.833374 145.036163 58.606949 146.074768 81.399429 147.015854 89.560585 147.033798 94.955849 147.055252 545.197754 149.081467 276.68689 153.010101 1912.907227 155.005783 6968.90332 156.014954 27.458385 156.053757 72.06749 157.002777 931.032104 158.060928 37.221645 161.071671 113.778267 161.084381 69.192337 162.06424 51.240467 163.0056 722.764893 165.003784 156.791809 170.07048 84.938087 171.067596 105.519585 171.080917 79.708199 172.050507 783.76355 173.016586 2663.53125 173.084915 77.390091 174.064911 289.629547 175.01358 383.796997 183.066177 135.111252 185.079453 64.215195 189.076035 383.755341 189.085831 70.861618 190.061646 65.274132 191.025879 60.50309 195.06575 49.515087 197.083755 355.674683 197.096283 41.634392 199.062683 86.264153 199.083633 80.441628 199.103333 74.350426 201.077072 1232.075806 209.077118 53.472828 211.062881 54.590473 211.085403 79.520721 213.079605 148.45314 214.078979 52.931374 214.107758 77.106094 224.067993 46.505875 224.093719 206.517395 224.1026 64.750046 225.075806 329.619324 226.084671 1040.977661 226.098053 227.056229 227.083817 49.534386 228.086594 175.051895 240.088074 212.977173 241.118423 133.163879 242.104431 200.692963 243.10881 47.206108 251.103104 151.885483 252.087372 275.140167 254.092804 200.970963 269.067719 40.084232 269.11499 41639.320312 269.134644 230.865234 269.769867 25.181862 270.105682 203.624207 270.330994 34.091938 270.677521 35.980671 423.115173 160.543732 END IONS BEGIN IONS TITLE=CCMSLIB00016267775 PEPMASS=325.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vorozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnc2c1cc(C(c1ccc(Cl)cc1)n1cncn1)cc2 INCHI=InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3 INCHIAUX=XLMPPFTZALNBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267775 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267775 SCANS=3865 65.033493 125.367813 77.03347 134.332748 78.029373 94.640648 89.035034 105.357971 102.044159 125.760735 104.046455 156.476364 106.062576 412.570312 116.048515 164.774979 125.014351 88.308502 130.065857 41.825779 133.062454 271.031006 137.015778 152.69075 138.011459 321.271515 149.015869 98.045586 151.055115 327.674164 152.061691 5130.68457 152.070297 186.463394 153.117325 18.138805 164.026978 93.603249 164.060226 248.115158 165.06929 3272.447998 169.064407 79.61866 171.06752 111.105042 177.056198 78.623238 178.058823 31.301746 178.065369 1586.473755 178.078125 247.779816 185.080597 110.611542 187.030914 1153.195557 191.072449 284.259857 192.081009 743.271667 192.092697 92.701897 199.034119 243.419647 204.081619 87.927246 205.088608 99.543015 207.08049 186.467285 207.101562 157.656296 213.030777 77.997116 213.038147 51.390469 214.041443 1488.485352 214.061798 29.582767 218.083496 104.378448 220.087357 70.861542 221.092804 140.652847 225.024078 41.210735 226.041138 228.221664 227.052277 262.356689 229.048782 29.805277 231.091095 89.840042 234.096939 214.424057 234.103043 450.280334 239.039551 47.992878 242.04863 472.557129 243.069305 211.854156 252.045273 93.060966 253.052948 97.167984 256.063599 1791.888062 257.058929 112.112076 257.071198 9819.875977 257.089966 99.93502 259.068512 488.481293 261.113892 327.443359 266.058533 32.24873 268.064209 547.509766 269.08493 54.958523 270.080078 2250.842773 270.095978 86.543861 271.075226 163.770355 281.063538 73.092613 282.067017 99.595787 295.074615 1520.168579 297.089417 387.884735 308.069397 118.823067 325.096832 11711.348633 325.118439 206.234146 325.137421 16.468311 326.221527 32.453194 END IONS BEGIN IONS TITLE=CCMSLIB00016267776 PEPMASS=423.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Omoconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1 INCHI=InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3 INCHIAUX=JMFOSJNGKJCTMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267776 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267776 SCANS=3866 42.021397 168.465744 68.031631 315.03949 69.039024 19387.101562 69.048012 168.350037 70.036537 249.265793 91.051025 1464.053345 94.050957 100.131432 95.057701 12904.825195 95.071365 61.282856 98.999161 145.764328 110.997635 237.457214 119.048279 150.338577 119.059967 172.597168 120.056908 393.918671 123.056351 82.019997 129.067688 98.868568 137.013474 319.379791 148.00412 34.741402 164.02449 79.434288 165.010162 1127.017822 167.007812 88.924286 172.957047 445.710205 172.991257 513.456055 174.991638 101.701416 180.066971 97.60144 215.036911 133.470001 216.043152 564.166626 233.047897 1046.75415 240.024094 101.964279 251.013855 263.835785 267.009338 1978.953369 268.016571 9881.797852 269.008026 628.071716 270.013489 2580.57959 423.042419 9604.628906 423.066315 89.945801 423.251343 63.880032 425.039185 4411.861816 END IONS BEGIN IONS TITLE=CCMSLIB00016267777 PEPMASS=390.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ostarine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1 INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26) INCHIAUX=JNGVJMBLXIUVRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267777 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267777 SCANS=3867 79.017197 62.505795 120.043091 581.737366 120.05072 83.194893 148.029114 95.560356 167.040894 96.267151 191.068466 76.920685 193.021835 144.502487 251.061661 71.013596 370.101349 78.20256 END IONS BEGIN IONS TITLE=CCMSLIB00016267778 PEPMASS=548.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odanacatib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(F)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33) INCHIAUX=FWIVDMJALNEADT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267778 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267778 SCANS=3868 38.950871 91.0 109.442642 29.0 135.046356 11.0 177.481903 11.0 205.860245 11.0 292.683044 11.0 329.205536 82.0 369.219574 11.0 401.53717 11.0 438.47998 11.0 515.311218 90.0 528.156128 395.0 550.345886 50.0 580.504028 11.0 619.69635 11.0 837.633911 11.0 925.034302 11.0 991.034302 11.0 1156.012573 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267779 PEPMASS=526.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odanacatib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(F)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33) INCHIAUX=FWIVDMJALNEADT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267779 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267779 SCANS=3869 39.009232 103.01619 41.02541 452.642853 55.020969 100.296356 55.046261 170.657547 56.041725 1053.728149 65.032845 738.188049 66.028152 381.622803 67.048325 19388.298828 67.053932 141.388885 68.043617 282.81308 69.064209 233.628754 77.034828 137.124023 78.982185 134.015656 79.049599 859.447876 80.044914 292.949127 81.029823 293.286987 81.040733 271.207336 81.066086 1022.136536 83.056427 1081.414917 91.051163 823.149536 92.046501 317.170074 93.041656 147.429031 93.054672 315.738434 93.067268 961.972107 94.062531 977.85968 95.046448 47474.707031 95.058136 410.414978 95.066803 112.243706 95.082642 245.900955 96.042107 250.766266 96.07827 338.088287 104.0485 320.743164 105.068489 767.958862 106.063606 421.981262 107.05838 320.175934 107.071678 258.734772 107.083939 705.52533 108.044708 213.448608 108.078995 1666.941284 108.087761 127.297691 109.037216 125.129692 109.061745 241.334518 111.065704 126.126396 115.052788 394.953796 117.055084 691.832703 117.069016 432.730438 118.064209 295.950348 119.059303 260.513672 119.070847 653.254883 121.07534 233.923431 122.058037 397.333344 122.094994 3596.253418 123.079269 171.654205 123.091225 310.383209 130.061493 293.675629 131.070618 113.135353 132.079712 1447.026611 133.064178 156.112259 133.07579 246.998901 134.045868 327.006256 134.08522 161.450638 134.095718 1856.572388 135.054276 466.959412 135.089706 322.691315 136.076996 154.304657 137.057175 620.732483 142.064362 250.478989 146.051605 151.061111 147.05545 218.499786 147.091385 136.684799 148.062912 154.642563 149.071045 523.544495 149.107056 4169.486328 150.091034 13410.277344 153.069214 172.992035 159.091721 501.295837 160.075714 487.831726 161.071121 163.967743 162.078079 513.889709 164.06752 170.434402 165.069595 1140.487183 166.074738 116.130714 172.069168 532.73761 175.084885 203.498413 177.102264 17392.103516 182.096558 916.397766 183.060486 226.59166 183.09935 107.302368 184.069 162.772903 200.068298 98.640785 201.074173 492.688538 214.058746 186.013657 222.065186 5326.714355 222.085815 212.722229 233.058807 154.338409 234.064514 2126.502197 250.060135 12360.542969 250.079468 271.494446 251.085754 109.891792 263.05365 2517.506104 265.046722 107.45919 312.99881 162.247513 313.02652 421.933075 313.051178 291575.90625 313.071503 19036.595703 313.204041 265.407623 313.564941 427.166473 315.034424 129.141281 315.047028 6885.417969 330.078278 933.135681 331.076721 181.24968 340.062225 1972.757446 396.124573 5783.822266 416.129364 938.873535 417.131989 184.374619 450.111389 631.794495 END IONS BEGIN IONS TITLE=CCMSLIB00016267780 PEPMASS=402.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tetrahydrofluoroene 52 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12 INCHI=InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3 INCHIAUX=LYLIIGQPIKTONH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267780 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267780 SCANS=3870 41.024643 120.0 43.005646 115.0 52.094395 11.0 55.008713 216.0 55.046005 123.0 57.062038 117.0 77.034065 377.0 79.050713 93.0 83.043961 140.0 95.044693 96.0 103.050606 197.0 103.054192 123.0 107.046997 304.0 115.053528 93.0 116.071671 112.0 120.942757 11.0 128.064407 129.0 129.06929 311.0 131.048111 82.0 131.085876 52.0 142.071243 108.0 144.056931 65.0 146.075378 62.0 151.048721 140.0 151.064163 11.0 153.068741 201.0 154.065262 208.0 154.076965 115.0 165.834503 12.0 167.070557 92.0 167.084778 86.0 168.081223 232.0 170.100906 105.0 179.085358 251.0 182.095917 153.0 183.067902 110.0 196.075333 381.795624 198.093079 976.663452 198.85405 11.0 199.270645 14.0 206.10144 115.0 208.08432 193.0 210.091217 101.0 211.107758 86.0 223.091614 102.0 224.105942 397.0 224.852127 11.0 253.113617 103.0 276.135651 73.0 277.583435 27.0 318.142151 211.692307 346.146881 111.101906 346.156464 574.898071 356.368469 11.0 403.241638 46.0 482.345642 11.0 627.225708 11.0 813.519836 11.0 1019.333679 11.0 1288.125488 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267781 PEPMASS=516.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-6RYQ64Z587 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1O INCHI=InChI=1S/C29H39N3O4/c1-29(27(34)31-24-8-4-5-9-25(24)33,15-21-16-30-23-7-3-2-6-22(21)23)32-28(35)36-26-19-11-17-10-18(13-19)14-20(26)12-17/h2-3,6-7,16-20,24-26,30,33H,4-5,8-15H2,1H3,(H,31,34)(H,32,35) INCHIAUX=YKZVFJYBIIABAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267781 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267781 SCANS=3871 208.118881 326.709595 338.184113 1181.793945 364.164368 252.396652 516.282471 5380.281738 518.272217 55.76194 END IONS BEGIN IONS TITLE=CCMSLIB00016267782 PEPMASS=494.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-6RYQ64Z587 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1O INCHI=InChI=1S/C29H39N3O4/c1-29(27(34)31-24-8-4-5-9-25(24)33,15-21-16-30-23-7-3-2-6-22(21)23)32-28(35)36-26-19-11-17-10-18(13-19)14-20(26)12-17/h2-3,6-7,16-20,24-26,30,33H,4-5,8-15H2,1H3,(H,31,34)(H,32,35) INCHIAUX=YKZVFJYBIIABAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267782 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267782 SCANS=3872 42.022038 142.916946 55.045868 90.927689 65.030609 143.179489 67.048241 4948.979004 69.064369 710.542175 77.034721 105.803314 79.050011 3368.784424 81.065811 2377.328857 87.052704 403.117188 88.036102 110.050652 89.068291 104.259552 93.067101 4799.749512 98.094231 3823.590576 99.052376 212.881775 107.083542 3642.132812 107.092506 109.980652 116.105896 627.589111 117.059654 84.995071 130.064682 1590.398804 130.075806 76.856628 132.080261 1403.974487 133.098892 114.669197 135.116272 26894.486328 135.129959 71.065559 135.457748 43.250721 136.138916 84.330261 136.843704 21.719261 139.123108 107.060974 142.08493 116.370667 143.07196 55.71006 144.078491 192.837036 146.094696 162.418274 156.081406 538.937561 158.083694 77.884331 158.095779 2928.646729 167.117981 321.515381 168.101593 1098.46521 169.134399 106.099876 170.119339 47.676079 173.107254 6353.006348 173.120819 138.400726 174.104935 63.02729 184.076874 612.308594 185.128525 1705.667603 199.086517 1256.214966 201.102737 431.967224 213.123459 203.836029 245.093002 1256.91748 250.159149 648.263672 250.215927 54.37434 264.175781 1452.572021 266.190582 1428.135376 271.180695 238.854019 292.206207 986.482666 298.19162 83.942932 299.175171 1841.581177 307.21759 4634.085938 316.20224 2643.317627 318.184082 444.491058 319.240021 438.633759 335.212219 695.941772 342.177429 293.527618 351.207916 102.955864 379.203186 552.386841 433.28479 463.771912 450.313446 379.340881 478.297699 20.767778 END IONS BEGIN IONS TITLE=CCMSLIB00016267783 PEPMASS=329.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Liranaftate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1 INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3 INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267783 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267783 SCANS=3873 35.984116 90.964859 38.002243 343.009247 39.009651 2455.370605 39.014111 89.80291 51.013763 126.676086 53.029629 5317.452637 53.035477 55.725758 64.012299 321.298004 65.019974 2148.679932 65.032539 993.144531 73.999985 56.217701 77.034393 322.838837 78.029755 83.119949 79.051201 450.73468 80.045479 5566.37793 80.992401 65.915985 81.030083 622.229309 82.027664 107.9786 90.040314 79.894585 90.999657 118.006866 91.051682 130880.101562 91.062866 4611.138672 91.132629 182.395767 91.199394 16.739498 91.213135 43.056538 91.32827 362.269745 91.334267 295.453094 91.630074 26.387318 91.675003 46.549274 91.741714 44.478996 91.810936 29.774637 91.841621 27.0 92.046104 147.760895 92.401283 16.126816 92.608253 18.521004 92.797882 63.365917 92.884735 23.394188 92.99794 99.239891 93.0186 69906.570312 93.029755 1120.189697 93.298378 102.514923 93.305359 72.077942 94.012695 72.080025 94.049606 365.565399 94.670479 20.197094 97.825119 46.020607 103.052917 5152.906738 103.066292 162.873978 105.042969 176.351395 105.068169 1155.737183 107.048889 321.709106 107.96225 91.457596 107.991524 200.401855 108.004807 138.169617 108.019119 36.091679 108.024017 93.233025 108.034035 154.880844 108.042931 141570.375 108.055313 3725.061279 108.164085 19.359049 108.262756 16.126816 108.27298 23.32391 108.344475 242.402634 108.351021 213.100128 108.582314 46.704361 108.661133 35.746368 108.923286 42.238438 108.96273 38.260502 109.014038 358.618774 109.025734 79.246765 109.101837 37.387318 109.340157 27.387318 109.35128 37.542404 110.71714 36.640949 115.053299 8930.408203 115.993462 128.317047 116.061028 29012.056641 116.073616 264.720612 119.08371 592.903015 120.087738 185.740295 122.047585 435.333191 126.043518 222.022186 126.054237 18925.75 126.066391 251.212418 128.061523 1835.376099 128.781311 34.028271 128.929688 49.119946 129.069107 16848.794922 129.083801 97.35984 131.07193 337.039642 131.084579 36068.625 131.098984 364.371887 132.08046 661.196167 132.104965 110.126816 135.025421 299.479797 137.070038 491.656281 144.08078 310.380463 145.051849 508.096161 145.087708 1286.530029 146.060394 280.364349 147.080261 440.585968 148.033752 82.126816 149.096008 3393.277344 154.019989 167.654694 154.033676 147.915192 159.091537 7895.082031 160.112152 16720.587891 160.135925 117.682961 161.526001 20.190224 163.058121 649.641846 165.065582 3902.77832 166.019653 433.564819 173.084885 247.226151 181.042664 15828.885742 182.015518 269.240692 188.106979 5111.911621 197.038345 715.197327 254.13913 78.253632 END IONS BEGIN IONS TITLE=CCMSLIB00016267784 PEPMASS=356.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-P30K57LQLK [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C=C(C(=O)NCCCN2C(=O)c3ccccc3C2=O)C(C)(C)N1 INCHI=InChI=1S/C20H25N3O3/c1-19(2)12-15(20(3,4)22-19)16(24)21-10-7-11-23-17(25)13-8-5-6-9-14(13)18(23)26/h5-6,8-9,12,22H,7,10-11H2,1-4H3,(H,21,24) INCHIAUX=QBEQMOQXAHTSRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267784 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267784 SCANS=3874 39.02375 244.190948 41.039139 1013.844177 42.034302 295.031982 43.01947 147.10672 43.054352 676.691162 44.01339 192.940399 53.039864 181.645966 55.018124 155.763031 55.054428 1413.353638 58.065144 696.258789 65.038673 2157.519531 65.042366 46.081825 67.041252 18.652731 67.054199 9190.916992 67.064247 218.591949 68.068642 58.701958 69.03418 353.06369 69.070305 520.384155 70.065369 696.661987 77.038467 3404.36084 79.054184 27334.154297 79.059944 32.849987 79.064072 210.651932 79.312454 26.781298 80.067749 180.161972 81.070175 2866.747559 82.066071 1092.24353 83.04879 488.730408 83.084686 316.681488 84.080734 463.355743 91.05423 32344.929688 91.065796 351.949921 92.070091 61.869778 93.06958 1083.155762 93.326477 93.422539 94.06514 1243.892212 94.076912 284.586029 95.049347 201.94342 96.080994 584.6875 103.053955 224.072952 104.024376 121.071411 104.049416 259.061005 105.03421 430.82843 105.043388 266.981384 105.069641 9340.833984 105.077713 176.273712 106.064606 117.218811 107.085342 21997.757812 107.092522 240.390091 108.081062 1984.200684 109.064606 608.016479 109.075569 95.404984 109.08857 5897.980957 109.101173 9082.1875 109.121506 50.831997 110.02655 52.680935 110.059784 615.112549 110.086693 99.151917 115.0541 423.504456 117.069916 995.387634 117.078117 146.16951 119.060471 733.191345 119.07254 268.355103 120.05661 246.97522 122.096336 461.39743 123.069878 71.501488 124.077301 233.415894 124.111763 5909.008789 124.138199 44.994034 126.128159 1404.767456 130.028214 2776.548096 130.039795 115.589882 132.045639 117.915367 133.028732 2320.242188 134.095947 761.793396 135.080338 51292.953125 135.087601 145.601303 135.167099 43.220531 135.418365 23.987408 135.76358 12.878142 136.114914 100.15731 136.217804 24.666094 136.596909 32.727936 137.053284 19.420855 137.095825 136.113785 143.04834 114.491226 147.043243 170.178284 148.039597 705.624146 152.10701 4696.99707 160.03923 25776.363281 160.053101 175.549683 160.063675 23.363924 161.05983 346.100311 164.106491 372.934021 164.113907 77.375565 164.141663 212.417664 166.123169 137.475525 186.054062 242.042206 188.070709 14996.162109 188.089798 40.116539 188.163635 23.840948 192.138611 568.372742 205.09697 1600.213745 231.077042 392.469238 245.131332 253.037888 257.128021 280.469666 269.127106 60.18919 311.175079 799.45929 321.160797 105.86367 339.169281 7292.162598 356.196045 1945.78894 END IONS BEGIN IONS TITLE=CCMSLIB00016267785 PEPMASS=382.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NBD-557 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1 INCHI=InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23) INCHIAUX=QQRFLGRIDNNARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267785 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267785 SCANS=3875 39.023228 419.064331 41.038692 455.024139 42.033981 581.276184 43.054794 621.808594 55.05476 809.572876 56.050159 266.692291 57.069893 2301.629639 58.065147 13342.029297 58.072079 243.675766 65.038643 703.020203 67.054192 1776.917603 68.049782 582.876099 69.069885 655.000549 79.054047 765.984497 80.048355 152.116043 81.069839 12437.638672 82.064804 1711.221436 84.080643 26594.34375 84.087471 190.851929 84.091644 84.948021 84.901649 35.032028 85.147713 40.32003 91.041115 326.744293 92.049362 1672.397217 93.069061 338.304291 95.085518 2509.239746 108.093483 157.160141 110.059952 5479.853516 120.043854 165.06012 123.116631 11087.212891 123.128876 30.203991 140.144135 173.944077 169.959869 2620.759033 171.957977 554.548157 171.96463 104.524025 171.976547 170.636124 197.954468 1003.454773 198.98465 47.023891 199.953171 488.955902 252.961563 460.38382 254.959015 121.147812 283.008331 75.951958 291.01178 277.391968 293.01297 76.44001 309.022888 10191.411133 311.019531 3899.545898 311.058655 45.731953 326.054718 94.475975 382.111603 1371.668701 384.109528 1022.147034 END IONS BEGIN IONS TITLE=CCMSLIB00016267786 PEPMASS=341.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CINANSERIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1 INCHI=InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23) INCHIAUX=RSUVYMGADVXGOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267786 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267786 SCANS=3876 44.979263 48.200378 51.023346 255.018494 58.064995 1665.402222 77.038567 4758.910156 77.046501 122.595642 78.046982 63.186054 84.082047 284.698578 86.096581 885.310547 91.053101 74.000809 94.065346 199.377121 95.049835 45.941151 102.046417 263.718262 102.778969 44.801735 103.020615 80.359566 103.040977 102.639458 103.054138 69220.265625 103.066162 881.771729 103.213715 51.566288 103.349052 117.272827 103.355705 55.167278 103.43531 13.143773 103.533905 15.510991 103.631653 23.846315 103.656151 20.31007 103.723518 19.962006 103.750252 14.887218 103.798515 13.98124 103.81382 11.543163 103.852585 10.693824 103.868607 23.64057 103.992218 12.814298 104.157249 23.63365 104.195091 30.327904 105.032516 70.904289 105.045563 342.725647 118.06855 1010.941956 122.00457 54.971645 124.0214 193.99617 130.964615 23.530193 131.023102 30.601398 131.030792 28.478668 131.03746 191.341507 131.049164 56564.183594 131.062622 462.262329 131.38829 25.291548 131.616989 15.298538 131.623657 18.503187 131.667816 21.789963 131.779404 17.084394 131.794891 20.330637 131.845001 39.705719 132.042023 16.34045 132.072067 37.16848 132.326721 31.0165 132.499237 20.213503 132.557938 12.043431 132.992386 22.068787 136.022705 58.730053 138.035629 496.742218 148.01976 59.38747 166.068359 876.821533 176.017792 49.596367 211.126724 1197.168457 238.068344 91.276787 254.062561 75.547684 296.110901 207.739899 296.119202 37.482105 341.165192 449.197205 END IONS BEGIN IONS TITLE=CCMSLIB00016267787 PEPMASS=396.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Way 100135 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1 INCHI=InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28) INCHIAUX=UMTDAKAAYOXIKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267787 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267787 SCANS=3877 42.017651 70.712906 42.034122 1277.435059 42.0406 78.721931 44.050346 235.727844 56.048996 481.811218 56.057358 69.726944 57.069237 154.485062 58.065861 72.262863 67.040802 95.533051 68.049316 343.417603 70.065269 16067.485352 70.074158 163.378281 70.711708 18.190989 70.780846 17.843016 70.886635 19.808273 71.020561 16.50107 71.061951 74.37973 71.075417 88.507843 72.080772 370.613831 77.038284 227.372559 79.054573 242.476959 80.048851 71.367928 82.065216 1352.192017 83.060753 248.287231 91.054207 386.449371 93.032799 214.985458 93.069603 183.811722 97.07589 726.797913 103.054382 114.509148 105.06974 384.124298 106.064972 894.599609 107.04792 774.365479 108.044388 171.067154 116.048203 70.119019 117.057182 153.176041 118.062248 116.433754 120.045914 153.593781 120.078423 147.054367 121.049988 193.404907 121.06485 857.636597 121.078018 31.045668 130.065125 214.271362 131.072342 74.135811 132.044708 53.974628 132.080154 144.687424 133.05217 294.824158 134.059891 3204.425293 134.095947 232.898972 135.080872 617.486328 136.07518 84.101654 145.075195 156.533401 146.061111 137.355316 146.073395 65.29084 146.083374 1005.383484 146.097244 63.505184 147.067535 347.420349 148.075439 566.080017 148.386612 13.199759 150.091461 323.253265 150.095444 49.999939 159.068192 90.58638 159.091476 223.186386 160.075027 84.752365 162.079071 105.84996 162.091125 5149.454102 164.108444 61.50935 173.072418 25.620239 174.086578 38.017029 174.092346 549.309448 174.115616 409.997467 175.086517 374.568726 176.096008 36.718689 177.102676 1484.236938 178.093857 22.93169 189.102264 172.374512 189.936356 21.507986 190.075836 12.882344 190.109955 13027.833984 190.127426 89.98098 190.135101 54.378742 190.636063 17.488909 204.119644 91.754395 204.992752 12.203464 205.084061 13.136248 205.098465 46.25769 205.133636 34617.996094 205.150574 174.773499 206.12706 64.025925 206.280136 10.483538 206.482559 12.438112 206.870941 10.199355 207.194855 15.506558 396.262878 611.979858 396.279266 62.340927 END IONS BEGIN IONS TITLE=CCMSLIB00016267788 PEPMASS=292.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Melitracen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12 INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3 INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267788 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267788 SCANS=3878 42.034054 535.464478 44.049637 153.580414 58.065193 1779.084229 65.039398 185.707657 68.049179 86.115227 70.065071 2003.94519 72.079948 315.446411 77.039268 482.340546 78.992371 51.374893 79.053886 267.205505 84.08078 7924.592773 84.08757 233.926041 85.080322 163.434479 91.054131 4189.019531 91.066925 70.277122 103.054573 283.060272 105.06987 2914.389893 106.0606 16.303869 115.053185 571.667358 117.069954 1895.213257 119.084846 321.940857 127.053864 275.252563 128.062408 792.494019 131.085419 1044.380737 141.069458 699.621704 143.085236 618.615112 155.084808 65.742188 156.088608 126.057915 165.069427 273.273376 169.10144 80.725189 178.077621 476.434082 191.085938 1394.636475 192.093857 2061.697754 202.078369 803.69751 204.092041 605.426941 205.101471 2384.501221 206.108841 3137.439209 206.123779 57.366615 215.085159 267.995728 217.101181 5896.12207 219.118576 994.991089 221.134293 783.616699 231.116577 306.130341 232.124313 14100.054688 233.116028 69.873596 233.440353 15.268658 247.139252 26.579069 247.147873 8396.677734 248.011734 22.894907 292.205536 1745.393188 END IONS BEGIN IONS TITLE=CCMSLIB00016267789 PEPMASS=632.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elagolix [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42) INCHIAUX=HEAUOKZIVMZVQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267789 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267789 SCANS=3879 69.03405 43.229053 86.061096 98.688622 87.044144 164.414658 91.054535 363.145477 102.045532 179.054855 103.053947 461.0271 109.04763 117.744331 115.054993 179.108063 117.057137 37.527679 117.069534 106.627945 119.071594 61.015987 127.035965 201.011124 128.049286 711.840454 132.044495 25.605364 144.080093 152.68338 146.059616 1140.535889 146.066757 44.58802 146.096558 26.724527 148.067307 56.945538 160.080124 61.24675 163.054398 153.250443 164.064331 308.304108 176.050629 222.298264 177.032074 8441.004883 177.039795 169.347153 178.066208 1626.134399 178.073364 27.584095 179.081512 40.061813 206.062958 77.150749 218.061707 103.069466 234.056778 434.553955 239.064056 102.784798 259.068756 24.047373 262.069183 86.862595 275.085266 42.685719 278.096924 47.555542 279.076111 84.394501 282.129944 89.085724 309.11084 87.547691 309.119965 67.083344 310.12262 148.683945 352.120605 191.810974 364.096375 183.648224 384.102478 147.585709 486.149658 61.629272 489.136597 46.744041 489.144135 189.701294 509.130035 19.038481 509.149719 82.032547 528.684631 11.421243 529.103149 112.268028 529.154358 35864.710938 529.175232 20.21207 529.183594 313.311615 529.305481 33.583748 529.834351 29.711853 530.367493 23.080452 530.72168 11.21079 531.012878 31.335962 531.106812 40.43161 531.251282 11.022109 531.379944 12.869213 531.92749 14.483772 531.953186 15.298476 532.728821 12.975194 533.01886 16.064997 632.22052 58.260822 END IONS BEGIN IONS TITLE=CCMSLIB00016267790 PEPMASS=468.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL386319 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(cc1)c(C1CCCCC1)c1-c3c(cc(OCc4ccccc4)cc3)OCCn12 INCHI=InChI=1S/C30H29NO4/c32-30(33)22-11-13-24-26(17-22)31-15-16-34-27-18-23(35-19-20-7-3-1-4-8-20)12-14-25(27)29(31)28(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,17-18,21H,2,5-6,9-10,15-16,19H2,(H,32,33) INCHIAUX=ZGTZSYZCOFTVJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267790 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267790 SCANS=3880 45.033825 325.258087 55.054371 1445.907593 65.038567 143.888794 83.085518 553.088196 89.059258 221.232178 91.054222 12444.621094 123.080421 44.65892 133.084732 83.107658 238.086197 184.830872 250.081619 91.909027 267.090515 156.365601 295.083466 1177.828125 342.14798 588.415894 358.142822 536.241638 369.130341 103.923187 386.13736 9035.629883 425.158508 75.018791 469.211304 30.342524 END IONS BEGIN IONS TITLE=CCMSLIB00016267791 PEPMASS=367.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pomaglumetad methionil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCCC(N)C(=O)NC1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21 INCHI=InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=VOYCNOJFAJAILW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267791 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267791 SCANS=3881 55.029743 102.620239 56.049625 6961.802734 56.056496 162.576401 61.010609 10915.458984 61.019653 90.054886 63.006569 264.920197 73.039322 116.441422 74.060593 621.57666 84.04435 310.611877 104.052925 2934.174561 190.017746 248.353912 273.01825 47.501369 273.057159 94.76667 284.022858 105.980553 302.032166 44.471767 319.057556 225.064377 END IONS BEGIN IONS TITLE=CCMSLIB00016267792 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naloxon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5 INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267792 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267792 SCANS=3882 41.03883 596.568237 54.034451 85.778 69.034698 112.298386 70.064896 305.775085 77.038414 184.537445 80.048782 569.687256 81.070702 111.207329 91.053864 769.927124 93.056847 25.227701 108.08139 585.201477 115.053314 386.416077 117.057259 309.748199 117.06955 355.814087 119.084854 21.401728 120.081383 506.627258 128.063004 185.259415 129.068039 655.380066 131.047684 235.298492 132.045425 19.894968 141.070526 120.234711 145.052368 198.172958 145.065094 515.465698 146.035034 36.363361 146.097458 89.378654 147.078445 69.500519 149.059845 84.607506 152.05719 116.159073 153.069092 1287.428711 157.065613 442.824829 158.096207 830.349182 159.108551 99.090248 161.059128 2324.612549 166.064667 397.287872 169.064575 82.446251 170.091751 69.630974 171.081955 143.488785 173.058578 869.12323 178.075027 144.221619 181.065628 1295.366943 181.087097 116.155304 183.069183 282.842896 184.05336 408.904053 185.060745 912.510132 186.092667 413.353668 197.061752 209.497086 197.08429 83.399597 199.075333 1457.161255 202.095978 121.810326 204.080429 98.678574 207.081573 92.959442 212.070831 4059.851074 213.090164 355.221893 215.071396 166.110672 215.091873 183.889557 224.081543 79.625137 226.123657 94.289757 227.070297 1154.866455 227.092636 503.328644 241.075073 132.085709 244.103073 82.907883 250.08783 74.520477 250.121704 81.753815 251.09343 1060.577759 253.109421 8998.40332 254.079315 217.608658 255.101303 41.086338 262.118225 17.410011 264.100403 380.274994 268.133026 6234.866699 269.103882 2872.38623 282.151459 597.124451 292.133057 773.949829 308.125153 84.570633 310.143463 30407.183594 310.164307 182.794815 311.887787 70.659592 328.15448 2799.037598 END IONS BEGIN IONS TITLE=CCMSLIB00016267794 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NSC26665 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267794 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267794 SCANS=3884 43.018623 97.57296 45.034657 119.700745 69.03299 353.776093 85.028297 221.998672 89.037895 140.042374 97.027321 104.051109 105.033203 321.622742 117.035492 144.110962 123.04377 2980.400391 133.028183 2432.261963 151.040283 631.201782 179.033844 7372.133789 END IONS BEGIN IONS TITLE=CCMSLIB00016267795 PEPMASS=362.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=116163-02-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3c2)CCN1 INCHI=InChI=1S/C19H24FN3O3/c1-11-9-22(6-5-21-11)16-8-15-12(7-14(16)20)17(24)13(18(25)26)10-23(15)19(2,3)4/h7-8,10-11,21H,5-6,9H2,1-4H3,(H,25,26) INCHIAUX=ZMTUMOZDZAJLFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267795 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267795 SCANS=3885 21.88739 127.0 23.926239 118.0 25.489769 122.0 32.294025 131.0 37.003448 120.0 39.022247 185.0 41.03931 237.0 42.034309 204.0 43.054623 83.0 44.049606 2701.421143 53.002773 105.0 55.054123 113.0 56.047951 89.0 57.07008 403.0 58.064846 1702.0 58.06945 78.0 67.053932 178.0 70.064316 236.0 72.080803 123.0 82.065002 172.0 84.080841 1136.0 84.679443 66.0 85.075912 91.0 89.037804 350.0 95.095467 140.0 104.11718 81.0 109.04187 168.0 111.051163 113.0 116.048485 627.0 117.131912 74.0 121.044701 100.0 128.051651 115.0 130.064743 610.0 131.058472 92.0 132.027588 104.0 134.037842 318.0 134.052902 121.0 135.049362 552.0 136.054367 898.312134 137.084824 132.0 140.050278 78.0 142.062958 138.0 144.04393 453.0 144.056076 99.0 148.055283 328.0 149.051987 173.0 150.072845 617.074463 150.082169 104.0 151.042191 309.0 153.075439 113.0 154.064163 133.0 155.038467 63.0 157.076187 193.0 158.056793 84.0 161.050476 206.0 162.035721 563.0 162.072601 83.0 162.646957 81.0 162.951569 120.0 163.034958 183.0 163.044022 632.0 163.065552 344.0 164.053314 118.342537 168.067535 69.0 173.049698 72.0 174.030411 78.0 174.067703 87.0 175.067139 296.0 175.080383 94.0 177.049774 93.0 177.057373 200.0 177.080429 333.0 179.059906 413.616882 184.063751 187.0 186.087921 131.0 187.068207 218.0 189.044159 122.0 190.089981 96.0 191.061218 472.0 199.074066 99.0 199.083649 195.0 201.046738 87.0 201.082367 149.0 202.055756 159.0 202.067963 88.0 203.042557 137.0 203.060699 370.0 203.100739 65.0 204.028687 130.0 204.091278 68.0 205.077225 3984.926514 205.089569 127.0 207.09314 90.0 215.024048 105.0 215.030945 105.0 217.083267 65.0 219.09256 11522.0 219.119431 150.0 225.103058 223.0 228.067078 84.0 229.040588 252.0 230.068573 76.0 230.085251 93.0 231.056519 494.0 231.072586 67.0 242.129501 857.854004 243.095428 125.0 245.041183 132.0 245.071014 4488.01123 245.082977 85.0 245.090973 137.0 245.097595 234.0 245.10817 913.0 245.119858 112.0 245.685745 152.0 260.118317 787.86377 261.130493 443.0 262.135101 11368.517578 262.153809 78.0 262.166534 77.0 263.080048 219.0 263.08429 147.0 268.112366 104.0 271.087219 457.0 273.088318 88.0 287.094543 93.0 288.104004 102.0 288.114197 15529.0 288.12149 195.0 288.133331 71.0 288.141907 66.0 289.099243 82.0 289.108429 339.879456 289.141479 181.0 306.124481 1683.861206 306.134796 183.0 316.180145 77.0 318.19577 377.0 319.196228 126.391106 362.184784 496.876404 517.523376 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267796 PEPMASS=421.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IN-1130 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(Cc3cc(C(N)=O)ccc3)[nH]2)ccc1 INCHI=InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31) INCHIAUX=RYKSGWSKILPDDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267796 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267796 SCANS=3886 65.038521 348.236816 77.039078 114.279068 79.054619 345.700195 92.049965 1259.480225 94.064621 463.98111 103.054832 111.566422 104.047638 59.273853 106.065422 1016.367188 116.049713 103.886581 117.058426 241.47113 124.075607 86.934052 128.052719 119.054031 130.065338 83.577141 131.059601 144.922699 134.059631 913.007385 143.059326 213.066559 156.055771 186.104767 166.068008 138.079269 169.073242 78.924858 195.067337 49.722378 206.084396 474.163483 219.086502 93.700607 220.099258 95.438904 221.1073 717.06781 222.1017 36.566479 233.093414 110.091263 234.099731 127.688995 246.102676 126.044846 259.096741 96.69857 260.106018 151.588959 261.114655 305.393646 286.104675 29.485203 359.128448 99.504036 376.155762 28436.607422 376.177338 176.221588 377.31076 25.251152 377.625061 23.856039 404.150665 12353.522461 404.173431 115.947433 405.179169 15.079586 406.160248 68.499512 421.176941 15866.323242 422.160217 1630.477539 422.644775 25.659014 END IONS BEGIN IONS TITLE=CCMSLIB00016267797 PEPMASS=378.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CH5132799 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 INCHI=InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18) INCHIAUX=JEGHXKRHKHPBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267797 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267797 SCANS=3887 56.049713 232.410416 68.049316 75.618454 86.062416 112.349998 95.059837 39.10191 119.057373 68.124374 120.054886 46.975178 121.049126 149.263123 134.070297 89.255539 142.040176 27.409489 146.070297 286.934753 157.051392 81.314819 159.065918 122.142975 161.082779 129.411118 169.051559 33.824234 172.073257 102.809471 178.092041 80.391403 186.076736 394.121857 187.084503 84.153267 188.092636 119.689499 189.101288 334.645905 190.097214 65.244057 196.062897 21.917469 200.096558 32.328579 202.099228 35.713772 211.071304 55.905537 213.087112 215.919678 214.096146 1036.529663 227.090866 43.06773 227.103104 372.296661 228.100967 75.489594 241.103775 25.015923 242.114746 1168.214111 242.128372 99.895424 243.098846 57.589012 244.098572 61.533344 244.105453 113.465797 254.114624 2036.00061 254.126633 133.155533 256.121429 40.023758 256.140625 19.245424 268.130219 987.015442 270.107849 41.597694 270.133484 69.427376 271.117767 85.567741 271.155548 51.852512 272.138306 1299.383179 280.128601 85.281387 284.123291 64.416595 298.119476 31.211708 298.141083 8649.991211 298.152924 114.697906 298.159088 66.661171 298.996399 29.196096 299.132202 40.83577 299.148438 18845.609375 299.165771 24.740089 299.173676 49.411312 299.905334 26.731674 300.138733 42.960815 300.146057 34.491051 300.160248 31.703928 300.16803 45.791939 300.182404 64.095711 300.854156 13.742475 301.142975 32.102848 301.151428 225.382263 303.001892 23.802771 314.171967 42.835892 334.109589 155.721161 378.13382 7215.645508 378.151001 198.653961 378.180695 13.278327 END IONS BEGIN IONS TITLE=CCMSLIB00016267798 PEPMASS=542.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tenofovir disoproxil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22) INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267798 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267798 SCANS=3888 206.10347 535.190796 292.057068 1179.895752 310.066956 149.328766 310.07074 199.150452 END IONS BEGIN IONS TITLE=CCMSLIB00016267799 PEPMASS=400.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DEFERITAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22) INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267799 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267799 SCANS=3889 43.017845 336.921661 44.979588 1343.869751 45.032898 249.505692 59.049187 4934.921875 59.057358 131.123917 70.995689 78.044693 73.010597 8745.710938 73.017815 114.47821 73.025673 51.154305 73.664185 11.539222 74.009682 106.1511 75.005844 281.781769 79.053993 360.880432 90.034706 50.508511 91.05423 188.951721 101.005051 689.470825 103.075279 563.817139 106.028419 355.516083 106.064735 482.073761 107.049164 167.410477 114.038078 15.739443 116.049408 592.96521 118.02861 126.427826 120.044556 73.686012 134.02562 56.794693 134.059769 188.382828 135.02832 93.249771 136.038345 763.744385 144.045486 100.568359 145.030411 42.016575 150.03598 73.709831 150.056885 83.021255 162.037857 431.877563 162.054764 8728.594727 163.834641 16.904737 178.031937 861.793518 178.069702 53.382313 180.064102 118.738518 190.032135 66.106346 206.026123 98.83448 206.082123 330.489838 208.043259 215.708786 224.037857 214.083328 234.058167 4599.990234 234.073975 72.739693 236.051376 115.610939 238.10759 68.765808 250.110672 54.379417 251.092682 61.600945 252.029984 117.579826 252.069199 130.918045 254.04744 436.37204 280.063354 5006.794922 281.074707 34.338352 282.133301 326.258789 283.11441 295.146027 298.069885 97.112144 298.077118 75.701065 324.090149 199.435944 342.099792 229.661179 354.134735 948.692017 354.139648 64.219398 368.117645 41.755238 400.142181 5264.113281 400.169281 29.350679 END IONS BEGIN IONS TITLE=CCMSLIB00016267800 PEPMASS=422.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DEFERITAZOLE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22) INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267800 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267800 SCANS=3890 67.053932 125.0 93.070885 94.0 97.066002 100.0 111.041229 57.0 121.065437 107.0 173.988968 106.0 193.122742 66.0 291.108215 76.0 303.124939 85.0 304.112885 113.0 305.098969 181.0 321.070343 141.0 337.100677 277.0 360.128845 91.0 361.107117 60.0 378.133514 337.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267801 PEPMASS=489.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLICETANILE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1 INCHI=InChI=1S/C23H25ClN4O4S/c1-15(2)10-17-13-25-23(26-14-17)28-33(30,31)19-7-4-16(5-8-19)11-22(29)27-20-12-18(24)6-9-21(20)32-3/h4-9,12-15H,10-11H2,1-3H3,(H,27,29)(H,25,26,28) INCHIAUX=LXOXCADHKCVBOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267801 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267801 SCANS=3891 63.022778 110.013306 77.038681 513.105408 81.044975 1060.169312 89.038147 892.092102 91.05397 2905.777344 91.062843 206.548477 92.050209 128.026611 93.056084 377.972504 93.070129 202.948669 95.048058 155.620712 95.072495 111.003799 96.043571 91.929665 107.049149 157.083633 108.055397 13527.816406 108.069756 137.907135 109.05265 232.72905 110.095596 179.882141 114.010063 87.939171 117.03344 1393.738525 122.060272 95.461029 122.070305 148.411606 123.044365 118.54277 123.068237 291.138763 125.014969 231.257645 128.025009 162.653015 133.028259 555.593689 139.018784 202.210999 142.00531 1906.974243 150.102066 182.072235 151.110291 400.155884 152.118134 824.588074 152.997711 100.965782 157.028244 3490.345459 159.025497 375.921051 168.080154 169.582687 180.995148 525.599792 184.016556 89.954376 195.06749 150.884048 196.074875 377.255737 197.094498 1696.880737 210.091705 1211.996948 211.098755 1944.363281 214.039871 811.48645 214.064362 1154.443726 214.799561 40.022812 215.04805 960.508301 216.037903 228.153091 224.069977 145.880249 226.134567 89.007607 231.046356 284.174469 238.134109 3202.7771 240.100082 109.019012 240.149323 21413.197266 240.166138 37.493347 241.962982 49.516159 242.036438 287.508545 246.045303 74.041817 246.068054 2159.216797 266.129059 346.107635 268.146729 137.576981 274.062866 3557.251465 286.096161 67.491447 304.109192 235.247757 305.119568 1178.335571 314.093231 54.946774 332.10611 8935.631836 423.161957 149.09314 471.125977 125.324173 489.135284 5549.608398 489.165253 144.828644 489.334412 92.0019 END IONS BEGIN IONS TITLE=CCMSLIB00016267802 PEPMASS=344.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clothiapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 INCHIAUX=KAAZGXDPUNNEFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267802 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267802 SCANS=3892 32.8564 39.188156 39.042725 24.068825 42.034 684.751343 56.049206 97.206985 58.065701 1053.934814 58.781635 12.763311 69.058014 63.764881 82.065376 92.447739 84.080597 2270.418701 85.076096 146.648651 97.077896 76.516472 99.092567 105.387344 104.050079 71.905228 109.010345 41.030102 118.066055 77.663734 164.04924 83.373924 184.020935 94.433014 208.021484 89.528618 209.029251 2027.335571 211.023697 72.796486 212.026489 130.573532 218.086243 50.901653 219.090363 33.83313 226.034775 59.440849 230.039246 58.076138 241.054367 65.511292 241.21228 20.580996 243.997925 4290.254395 244.013428 34.274529 245.106445 25.770428 245.534988 14.020458 246.010361 137.776917 246.021118 46.544312 250.056061 80.492622 251.063202 104.682053 252.073685 151.338791 255.068359 7458.67041 257.571747 36.327614 260.02948 91.691292 261.019653 102.611221 277.083984 74.517128 281.083038 1121.560059 287.026215 187.13382 287.04071 16396.548828 287.057953 56.963104 288.544464 25.028921 289.066101 35.527184 313.056 3817.552734 313.081696 60.774639 314.053558 189.908783 315.051727 392.430359 343.08493 40.931416 344.097717 1969.434204 546.581787 30.205561 END IONS BEGIN IONS TITLE=CCMSLIB00016267803 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8445131 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CC(C)C(N)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-9-6-22(8-14(9)21)16-13(20)5-11-15(18(16)27-2)23(10-3-4-10)7-12(17(11)24)19(25)26/h5,7,9-10,14H,3-4,6,8,21H2,1-2H3,(H,25,26) INCHIAUX=JDWLROHWYAZRBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267803 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267803 SCANS=3893 42.808365 41.990025 55.05452 400.904541 56.049423 168.948669 67.054855 119.40229 70.065407 89.895866 80.049667 122.591957 82.064713 126.588402 84.08149 273.644318 96.080482 66.252396 133.031433 85.845154 135.048828 152.866821 138.033646 46.881775 147.048172 110.699135 149.065674 49.572498 150.03331 60.968197 150.056885 44.261345 160.0439 123.191582 160.05545 140.769592 162.037445 33.71294 163.043289 89.386795 163.066086 68.01857 165.060013 99.962357 168.062622 76.51413 171.050507 66.247017 174.058243 44.822762 174.073013 51.448753 176.050888 50.394901 177.058868 101.683922 178.055588 135.0867 179.037018 156.187927 184.736984 26.609203 186.061661 120.807884 187.027115 46.221363 188.036377 77.195526 188.052307 149.94577 190.053619 93.476585 191.060501 254.579071 192.043335 161.355148 200.04776 65.541504 201.081131 131.08876 202.050919 240.38736 202.066483 232.899399 204.046829 103.749474 205.044312 165.509247 206.087021 79.935425 208.063461 34.158089 210.078522 94.572357 214.063782 140.408096 215.062668 757.245361 215.074448 44.3293 216.071762 217.473572 216.095901 92.480049 216.105774 974.703491 217.040833 172.350372 217.054642 103.160149 217.077957 654.726257 218.075653 96.132301 219.068192 158.167053 220.074127 30.896072 224.126007 56.716831 225.102859 38.911312 227.059402 37.999001 228.104294 66.247017 229.040375 114.599564 229.077408 636.186279 230.061493 108.592262 230.084717 1307.611816 231.726501 43.29031 232.063736 258.674622 232.07251 78.59491 232.110382 43.905617 234.083862 62.004616 237.101334 36.337139 241.07518 167.596954 243.054474 79.272919 243.091339 315.066895 243.133286 151.477386 243.780457 43.965778 244.063873 184.471146 244.101151 4252.1875 244.114548 69.902451 245.063309 32.103336 246.078995 510.253723 246.08551 24.964045 247.052307 251.874466 249.103653 77.552338 251.118256 536.285522 252.126465 219.804672 253.108551 74.323067 253.136032 39.938316 256.063629 31.20372 256.100037 249.369232 257.071625 230.498459 257.108551 1281.874146 257.117554 125.428696 258.079956 1239.883301 258.090454 92.954834 258.105499 35.249516 259.088348 1520.952515 260.059814 56.282391 261.097931 63.440586 261.103577 376.951355 265.099426 115.617569 267.093384 109.061562 269.107391 181.284027 271.086609 382.482361 271.124115 4356.358398 272.165649 84.719734 273.069183 37.000206 273.103333 151.065018 273.113831 45.346634 274.073761 57.43047 275.081451 135.475784 277.062988 48.621204 281.109467 90.609245 282.116638 296.984406 283.100159 74.81485 283.124146 2820.983887 285.102875 3002.447266 286.095001 57.987442 286.102234 93.385139 287.083038 676.867493 290.13208 136.615051 298.10733 74.567833 298.111572 89.700134 299.082764 116.921234 299.107605 53.82172 299.118927 1340.970825 300.117493 182.550964 300.126984 3408.947021 301.132935 250.505905 301.160706 195.6035 303.147919 33.405094 305.091187 491.954102 315.135803 43.395035 315.15033 6385.510254 316.107941 237.833191 316.825348 31.387785 326.109406 41.674992 332.179871 86.683594 343.135162 57.103386 358.156525 1213.134521 359.139984 1280.305054 376.158966 46.429409 376.17041 151.761414 END IONS BEGIN IONS TITLE=CCMSLIB00016267804 PEPMASS=520.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tenofovir disoproxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22) INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267804 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267804 SCANS=3894 41.039425 249.219391 43.054356 266.394318 134.070312 64.542343 136.06279 221.083359 159.067078 74.795525 176.092758 2044.654663 206.103348 2047.315186 210.544724 45.58466 240.065369 212.426819 252.061905 70.667152 270.075195 7470.031738 282.07605 137.121536 288.085876 3062.517334 288.099304 90.275925 292.70636 64.088493 300.085266 1102.2771 312.115662 46.300224 313.126495 85.727287 330.129639 190.905548 344.077271 296.716553 404.131592 81.558525 END IONS BEGIN IONS TITLE=CCMSLIB00016267805 PEPMASS=416.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zamifenacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(OC2CCCN(CCc3cc4c(cc3)OCO4)C2)c2ccccc2)cc1 INCHI=InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2 INCHIAUX=BDNFQGRSKSQXRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267805 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267805 SCANS=3895 91.054131 185.967545 152.062119 2692.596924 165.069305 1835.397705 167.085541 20731.742188 240.601013 10.771646 248.12645 170.234863 296.878845 10.228354 END IONS BEGIN IONS TITLE=CCMSLIB00016267806 PEPMASS=481.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lobeglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(Oc2ncnc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)c2)cc1 INCHI=InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30) INCHIAUX=CHHXEZSCHQVSRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267806 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267806 SCANS=3896 39.022789 44.32373 57.045189 553.433533 58.065197 345.140137 68.013458 147.624466 70.052765 273.324646 77.037804 111.340981 78.046722 120.852142 79.051308 57.235733 80.049423 117.170341 81.044907 183.276276 81.057617 120.826736 82.028305 220.111633 82.065674 74.963486 83.06002 84.908203 84.045006 180.051926 91.053123 46.126404 93.03418 155.777359 94.027328 56.69281 94.039558 48.293266 95.047714 2123.720947 95.05928 89.18174 96.055023 75.029228 96.068665 92.908463 97.038452 237.709152 97.076065 599.776184 97.082542 64.882927 98.060837 138.492493 98.083542 766.716919 99.067604 58.131744 99.09108 47.564133 107.04818 191.35878 107.060516 594.019958 108.042999 178.498428 108.056671 3038.908203 108.068214 687.254761 108.073708 57.382847 109.040833 60.913143 109.075989 744.643616 110.072121 57.313232 111.04248 150.12442 111.054321 49.072403 119.062157 52.567772 121.06501 130.642792 122.036041 181.03537 123.042747 878.257568 123.05471 58.925861 123.067772 538.750671 123.078888 296.900085 124.050407 3642.673096 124.056602 61.682148 124.086929 2918.763184 125.058105 525.578735 125.070717 3977.103027 126.070686 169.340012 132.044434 79.682762 133.064713 257.188507 134.058853 340.972992 135.044098 5867.46875 135.051376 84.91626 135.079147 655.443359 136.076187 253.276733 137.058655 66.712471 138.066467 390.955536 145.062271 44.162121 147.067413 181.871994 147.082352 42.012421 148.07547 257.076477 150.066574 54.729271 150.077942 64.476501 151.072388 137.40567 151.080811 59.928844 151.086899 176.530777 152.070618 67.73027 152.081696 15329.412109 152.092804 48.788422 152.098282 59.437733 152.104218 45.500584 153.074677 69.284111 168.059616 49.09145 174.078934 51.104424 175.086456 42.708637 177.067444 52.60186 188.083679 44.419334 188.095444 115.153481 189.100967 41.400787 201.06485 58.193371 201.102875 42.130367 202.072693 623.774475 202.082336 71.818253 202.098236 112.61824 203.105255 176.350922 204.12587 97.289841 216.08902 101.755203 216.112717 137.980042 228.111588 77.435883 230.092911 1427.233154 230.125259 65.510925 230.130234 60.811352 231.100296 1807.386719 231.120117 57.528866 231.136398 791.613892 232.100662 85.319008 241.098251 44.835594 243.100021 226.704742 244.108688 998.775757 258.124207 7081.010254 258.133545 78.029594 258.143829 49.792156 259.141571 42.360237 334.156647 43.640034 348.101318 62.041248 348.108582 43.080196 364.164307 95.936424 364.174866 43.257805 365.172546 525.328369 366.171875 56.581978 410.153442 474.821198 481.002594 52.160488 481.069702 43.532093 481.093231 47.571865 481.113647 87.260109 481.132385 87.171524 481.154175 44967.558594 481.181427 498.188263 482.176788 71.470619 483.154205 1052.563843 END IONS BEGIN IONS TITLE=CCMSLIB00016267808 PEPMASS=407.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ostarine [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1 INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26) INCHIAUX=JNGVJMBLXIUVRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267808 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267808 SCANS=3898 62.170811 10.527364 120.044579 110.532372 167.041931 77.129364 187.04834 203.472641 371.104858 91.074638 501.208252 10.527364 761.300659 10.472636 END IONS BEGIN IONS TITLE=CCMSLIB00016267809 PEPMASS=431.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DEVAZEPIDE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30) INCHIAUX=NFHRQQKPEBFUJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267809 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267809 SCANS=3899 90.902489 10.345487 178.361588 10.345487 243.083313 91.071144 283.449371 10.345487 288.111237 420.642059 448.920502 13.454869 467.681305 10.654513 568.398438 10.345487 704.838928 10.654513 END IONS BEGIN IONS TITLE=CCMSLIB00016267810 PEPMASS=409.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DEVAZEPIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30) INCHIAUX=NFHRQQKPEBFUJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267810 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267810 SCANS=3900 77.038361 765.492737 89.038651 6116.330078 91.054733 518.486633 92.047005 77.932068 104.049538 1632.492188 116.040688 113.126945 116.049232 10701.389648 118.064819 1950.606079 130.039444 161.495544 130.065018 221.780075 131.707077 49.733852 143.059982 2823.179443 144.018143 125.928734 144.044205 33621.398438 144.873383 64.597443 144.965347 16.746103 144.979797 30.845211 145.055908 239.755722 146.059982 4961.23291 146.070999 170.619156 180.083374 146.505005 193.083908 99.767815 205.077545 513.034485 208.099579 139.839081 209.104004 192.229401 221.086258 235.217148 221.10791 87820.15625 221.125549 1152.283936 221.538834 86.904228 221.549377 104.551224 222.065979 33.92873 222.090759 611.997192 222.562653 50.733852 223.054565 11.281737 237.103546 1116.3479 246.09642 77.486076 246.108749 119.730515 247.098648 81.359131 248.117569 2473.556396 249.091675 97.281738 249.102127 16543.394531 261.102173 269.755554 266.128906 1066.384155 288.114319 73.154785 350.957184 10.640868 391.156219 526.530701 END IONS BEGIN IONS TITLE=CCMSLIB00016267811 PEPMASS=491.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1228690-19-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl INCHI=InChI=1S/C27H23ClN2O5/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32) INCHIAUX=WWQTWEWAPUCDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267811 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267811 SCANS=3901 42.035664 142.691589 68.411247 10.345796 77.038681 2190.588135 95.050491 76.738556 102.045021 120.747604 103.018311 14.841139 103.054329 26910.648438 103.064896 92.962616 103.754509 24.0 131.058929 227.719406 139.030869 29128.90625 139.04364 132.317596 140.476028 11.308409 141.027588 3097.477539 141.326157 10.654204 152.062195 375.335968 155.083374 101.766365 165.069412 1835.740967 191.086426 101.411255 194.070206 102.514099 208.113464 160.738159 218.098114 688.644226 219.107742 220.733276 221.104965 270.084229 222.092407 86.57943 236.105743 242.007843 237.09314 234.1586 239.070572 5782.93457 240.105026 89.775681 246.089844 428.569733 264.101105 3763.827637 266.104584 1461.988281 275.070099 114.635445 281.128052 2135.808105 282.114044 801.114807 292.096252 1222.588135 309.12561 215.663651 388.774048 11.345796 478.146301 10.654204 1105.806152 10.654204 END IONS BEGIN IONS TITLE=CCMSLIB00016267812 PEPMASS=513.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1228690-19-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl INCHI=InChI=1S/C27H23ClN2O5/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32) INCHIAUX=WWQTWEWAPUCDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267812 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267812 SCANS=3902 27.023493 10.685402 36.819294 10.314598 41.367249 10.685402 83.083344 32.651062 105.104309 10.314598 190.622101 10.685402 409.379822 10.685402 454.12677 10.685402 1161.004272 10.314598 END IONS BEGIN IONS TITLE=CCMSLIB00016267813 PEPMASS=512.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3313602 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCC(=O)Nc2c3cccnc3ccc2)CC1OC INCHI=InChI=1S/C26H30ClN5O4/c1-35-23-14-19(28)18(27)13-17(23)26(34)31-22-8-11-32(15-24(22)36-2)12-9-25(33)30-21-7-3-6-20-16(21)5-4-10-29-20/h3-7,10,13-14,22,24H,8-9,11-12,15,28H2,1-2H3,(H,30,33)(H,31,34) INCHIAUX=VIKVLFYKEMEAER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267813 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267813 SCANS=3903 67.052711 370.610748 82.064835 496.652405 85.064285 118.788521 85.075363 196.413422 92.048622 150.294693 93.057587 534.984619 94.065231 3947.114258 94.07164 128.349274 112.076149 190.167923 126.010048 785.365234 126.089317 258.798981 128.028442 344.845795 143.117142 264.203766 157.075729 191.785278 168.990845 453.849701 171.053955 189.156067 184.016022 48874.003906 184.02948 325.683075 186.013367 7354.678223 186.03183 31.809063 187.083435 160.485306 199.086884 201.40564 280.144409 4478.841309 283.084198 562.966309 285.082733 70.528877 294.099426 665.726074 326.127075 3508.889893 326.141571 162.711609 329.195282 363.218292 END IONS BEGIN IONS TITLE=CCMSLIB00016267814 PEPMASS=458.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZIMILIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1 INCHI=InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3 INCHIAUX=MREBEPTUUMTTIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267814 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267814 SCANS=3904 42.03434 139.899063 44.050919 321.772491 55.029053 147.437241 55.054279 974.755493 55.058781 57.268478 56.01416 240.313416 56.049572 942.419006 58.024075 68.749344 58.065239 4412.743164 70.065048 4451.778809 72.081078 592.144348 73.039658 237.459732 82.065041 130.130112 84.080994 634.344788 85.039368 896.988464 85.0755 223.560425 86.096169 266.270233 93.045151 69.84153 94.063644 95.59687 96.067078 172.095688 96.081467 382.947266 97.039734 54.819004 97.076431 560.056641 98.034019 358.254333 98.047997 85.70768 98.060265 1170.445923 98.083778 3850.959717 98.096016 2599.628174 99.01976 472.983063 99.099564 223.637222 101.034561 4616.337402 101.047928 12.039874 101.106842 2262.962646 108.07988 88.478249 110.096008 126.816612 110.999054 102.831635 111.019821 73.095299 111.091789 722.203247 111.106514 237.232452 113.033966 1257.128296 113.107124 3395.765381 115.049911 44.716747 121.040031 631.804016 125.10672 111.592567 126.029739 222.870041 127.084106 144.460968 127.122253 72.452705 138.116608 67.595779 138.994202 2342.168945 141.068054 141.642715 141.102371 513.381348 144.055313 81.21109 149.015533 3478.443115 151.123108 129.078125 153.067017 231.422104 153.09996 121.431938 153.1371 153.592102 155.05954 47.003136 155.082184 1880.707153 155.154587 1866.079102 163.028854 81.420723 166.096436 86.042839 178.015823 58.05653 180.077545 196.498505 182.165833 136.311279 184.108749 1034.253662 190.03978 40.286922 191.026947 296.840942 195.13707 273.760956 196.108276 686.320312 198.123093 556.140625 198.161148 1330.367188 204.02153 1601.891113 206.018509 268.015564 209.093094 65.851578 210.123764 569.067505 216.021576 262.105499 218.033615 142.836472 233.047363 613.011475 233.078018 71.438309 234.123535 72.135071 235.044922 175.766937 236.126633 122.463638 238.143219 455.632843 245.047119 231.10527 251.149429 421.048767 253.165665 4610.640625 255.1819 1793.740356 259.027039 337.493042 261.022888 41.535435 267.166687 731.187561 267.185699 30.090288 288.026367 75.28466 288.053833 3003.666748 290.050751 447.573944 304.049957 744.335999 306.041504 180.031982 316.047943 675.901489 316.058105 65.75898 357.855438 49.524021 358.095428 3594.940918 401.134399 33.861721 401.138184 1087.459106 415.155334 73.372795 443.168945 38.386524 456.173859 128.19162 458.19516 18475.037109 458.225342 144.14624 459.545013 14.581912 460.238861 23.238668 END IONS BEGIN IONS TITLE=CCMSLIB00016267815 PEPMASS=366.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Timegadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1 INCHI=InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25) INCHIAUX=SQVNITZYWXMWOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267815 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267815 SCANS=3905 55.054348 675.892822 58.99432 104.488281 83.083862 158.409439 99.00042 513.181152 101.016014 416.243622 115.053909 280.073578 116.048805 404.301453 125.017479 96.837555 126.000435 48.96101 126.011971 4622.529297 126.025269 41.491768 127.009109 143.484833 140.048309 35.61467 141.044662 54.311153 142.066345 650.11554 143.06105 176.337677 159.091629 7441.671387 160.099091 278.148499 168.069489 69.091789 169.0755 754.308044 182.072571 39.369457 182.083923 92.41288 184.087067 41740.441406 184.095795 97.773308 184.102798 285.120972 184.207901 18.068596 184.224197 24.071249 184.870071 33.342621 185.01561 23.764486 185.116714 39.879078 195.076752 83.66304 199.044327 67.403267 206.076721 45.310005 208.083801 101.897682 209.080856 47.332211 209.085953 54.317764 213.045532 205.19902 226.056213 248.65065 240.059326 475.616547 242.076385 389.307159 266.164001 3853.750488 267.069763 12273.429688 268.086121 148.392853 END IONS BEGIN IONS TITLE=CCMSLIB00016267816 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL152586 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20) INCHIAUX=VEYJKJORLPYVLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267816 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267816 SCANS=3906 39.022621 34.653343 42.034813 74.35537 53.038654 161.166641 55.05439 6159.405273 55.061634 109.96032 55.067711 66.357384 56.049488 74.129326 57.057655 565.515259 57.06316 35.747753 72.08078 10999.082031 72.087746 71.191704 72.095131 19.71674 72.544411 11.598534 77.037941 146.683838 91.054405 674.55304 95.049232 433.205383 103.054459 51.760529 109.064751 49.792717 119.04908 542.561829 121.06427 28.078074 123.044075 734.286316 136.0755 916.196838 137.05983 53.975788 165.05455 420.65918 182.080765 42.085815 END IONS BEGIN IONS TITLE=CCMSLIB00016267817 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Niaprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1 INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26) INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267817 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267817 SCANS=3907 21.25215 92.148178 50.015446 106.705963 51.022682 302.037964 70.065842 1546.843384 77.996559 43.581818 78.033554 19930.591797 78.04229 173.941864 80.049599 290.05835 85.150452 11.167399 105.862358 56.61396 106.029015 128463.9375 106.04081 3337.955322 106.522148 11.182335 106.77874 20.759962 106.900909 21.770115 106.957184 54.370293 107.01136 31.433804 107.025909 316.9328 108.045242 199.051285 122.03981 1287.199707 123.055412 1558.699097 138.071045 480.239685 139.076523 107.417046 149.070953 17273.550781 149.085739 235.082932 177.10202 46929.339844 177.118591 302.197449 177.99614 57.441704 178.091736 259.042694 179.118301 193.537704 181.113708 522.216858 193.114487 735.447998 357.208038 1897.661011 END IONS BEGIN IONS TITLE=CCMSLIB00016267818 PEPMASS=388.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Buquineran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNC(=O)NC1CCN(c2ncnc3cc(OC)c(OC)cc23)CC1 INCHI=InChI=1S/C20H29N5O3/c1-4-5-8-21-20(26)24-14-6-9-25(10-7-14)19-15-11-17(27-2)18(28-3)12-16(15)22-13-23-19/h11-14H,4-10H2,1-3H3,(H2,21,24,26) INCHIAUX=CPZHDDGPHQRMEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267818 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267818 SCANS=3908 41.039394 91.593307 42.033569 106.21936 55.054459 766.017456 56.049442 2389.22998 57.069641 545.019043 67.054176 729.600281 70.064804 62.612064 74.097839 336.815979 82.027832 131.793579 82.064659 359.377258 84.080994 1125.345947 104.048607 126.101509 117.10392 85.860931 125.071175 715.502502 127.086456 238.825134 128.037811 37.971684 132.056229 334.154083 133.061737 35.071339 134.059738 70.559082 137.061172 171.854721 146.046204 171.997818 146.069138 137.821564 147.031982 106.250496 147.054871 546.716187 147.065491 66.957474 147.080948 85.345573 152.081406 92.276627 157.059387 185.336105 158.070786 453.139771 160.051178 389.412598 160.061035 123.977615 161.066422 174.977966 162.052673 87.961205 162.063873 90.1632 164.070908 874.351257 170.069458 34.620148 172.050156 780.733521 172.086761 66.203064 174.041382 428.446075 175.07132 66.652901 175.084763 85.648247 176.058258 577.349426 183.153305 298.031647 185.060516 120.043236 186.067459 851.809326 186.102829 191.900848 189.065338 2621.760742 190.05957 166.372574 191.081161 1001.347961 200.082184 475.56955 201.086807 93.95565 202.060455 937.722473 203.067764 1151.607788 205.08577 124.633575 206.094147 627.035767 215.069168 189.782196 216.076035 314.272278 218.092606 18687.345703 218.107468 100.8172 218.128296 22.048351 226.098389 196.80954 227.099686 23.730585 228.078949 78.136063 229.084351 141.114014 230.096024 75.309601 230.125946 32.309193 232.070236 88.127899 240.115021 76.168442 241.097534 63.014301 243.096527 67.558685 244.10965 1143.483643 254.114014 114.549385 256.108612 119.893883 257.116821 314.381927 270.111053 92.518578 270.121399 290.391022 270.126984 42.791924 271.11795 542.079163 271.126404 264.661499 272.086945 68.097435 272.139252 13389.634766 272.161316 35.831562 274.257568 23.81913 289.042023 15.892179 289.1651 4096.774902 299.113892 1799.020874 300.113434 142.748032 300.123016 1985.791504 313.130005 215.546509 314.072723 10.773386 314.906982 67.144852 315.07782 99.001953 315.098114 217.703659 315.12561 79.620804 315.145111 106538.976562 315.166626 3767.152344 315.294434 40.53933 315.644012 12.157279 315.661163 76.983704 316.133057 67.908775 316.274963 32.762253 316.442993 12.712409 316.565002 29.692532 316.603302 19.424032 316.711823 11.872824 316.984833 17.152273 317.182861 31.100233 317.418671 70.629913 317.670288 27.856853 319.411041 18.103008 388.234375 4056.193115 388.257202 58.638512 END IONS BEGIN IONS TITLE=CCMSLIB00016267819 PEPMASS=475.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Darexaban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1 INCHI=InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34) INCHIAUX=IJNIQYINMSGIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267819 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267819 SCANS=3909 42.034267 286.533722 44.049797 909.268555 51.022835 80.244637 58.06543 733.979858 70.065102 1386.873169 72.080917 6360.619629 73.077515 43.277515 77.038971 1033.48291 79.05452 51.407761 82.065254 317.734375 84.068886 562.596985 84.080956 650.47113 91.053612 286.393127 96.080475 87.209137 97.07724 129.130524 98.097046 419.015442 99.092102 313.227448 104.049622 146.200134 104.996277 28.930925 105.033424 24978.376953 105.045021 279.997253 105.057617 14.325183 105.731598 32.546173 107.048737 265.548767 111.091621 281.606049 111.096977 105.151245 112.099594 4318.940918 112.111771 54.126579 113.097542 118.969307 118.042274 294.320068 118.064766 1046.042114 119.048897 834.531189 119.073006 1931.760498 130.070206 85.118736 131.047867 645.678589 131.072083 84.075623 132.044601 2939.825195 132.055298 102.524513 132.080765 1063.990356 133.094116 86.529076 135.044189 3199.772705 146.059891 6118.557129 146.096344 397.976349 148.075699 3536.026123 159.068192 148.034241 160.075394 2886.049072 161.106476 242.504532 162.090881 1783.806274 172.076691 123.203072 174.091385 906.878967 174.119247 198.21582 188.106552 73.320686 189.102692 3978.261719 216.205826 35.755016 216.977844 62.728531 217.021622 21.688505 217.074203 92.514175 217.089478 42.626274 217.117889 139.760712 217.133835 146299.265625 217.15181 4657.731934 217.254166 15.235083 217.263947 22.698923 217.377701 11.162894 217.560455 239.161011 217.56958 356.846527 217.924805 47.453484 217.930313 17.664972 217.976303 12.792429 218.087189 64.213089 218.124176 126.831116 218.230377 11.390291 218.247192 14.872544 218.300873 18.227598 218.360336 58.093071 218.514984 16.05438 218.524277 14.220346 218.584259 30.632038 218.616013 40.6936 218.627884 15.955678 218.658493 46.796394 218.800644 18.942984 218.849808 11.030242 218.967072 24.172432 220.222198 15.433393 241.096207 164.931351 418.17041 107.584808 END IONS BEGIN IONS TITLE=CCMSLIB00016267820 PEPMASS=535.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BGT226 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4-c2cc(C(F)(F)F)c(N3CCNCC3)cc2)cc1 INCHI=InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3 INCHIAUX=BMMXYEBLEBULND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267820 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267820 SCANS=3910 169.076187 48.728336 475.192047 363.597351 476.175354 37.07262 END IONS BEGIN IONS TITLE=CCMSLIB00016267821 PEPMASS=318.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amorolfine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1 INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3 INCHIAUX=MQHLMHIZUIDKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267821 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267821 SCANS=3911 41.038811 404.55426 43.054504 1048.140869 55.054283 310.65097 56.049664 333.960114 58.065334 103.817482 59.049389 145.015884 69.070869 139.546982 70.065132 190.173294 71.085266 255.431244 79.052567 70.681618 83.086281 92.247749 88.075081 97.688042 91.054527 816.750061 98.096283 1703.011108 104.061981 152.38562 104.973938 24.608814 105.069786 3329.575195 105.960938 12.988685 107.084923 128.689423 112.111725 199.732025 116.106567 729.02417 117.069618 1455.492798 119.084724 748.359436 130.122986 1113.204102 131.085297 523.990173 132.09317 2575.854248 159.116409 164.263367 161.132126 2538.861328 174.139786 85.331429 175.147324 188.227005 203.179611 300.260986 276.232178 59.416958 318.279114 4988.331543 318.297638 30.430668 END IONS BEGIN IONS TITLE=CCMSLIB00016267822 PEPMASS=519.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=139088-45-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1 INCHI=InChI=1S/C28H30N4O6/c1-19(27(35)36)20-9-7-10-21(15-20)30-28(37)29-17-25(33)32(23-13-8-14-24(16-23)38-3)18-26(34)31(2)22-11-5-4-6-12-22/h4-16,19H,17-18H2,1-3H3,(H,35,36)(H2,29,30,37) INCHIAUX=ZDOYTKRSYALDTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267822 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267822 SCANS=3912 56.012985 101.884583 66.048347 77.333626 94.06073 30.961126 106.062927 17.226429 108.055923 131.91571 108.080391 2949.436768 118.063461 76.726295 120.081879 118.998985 121.051994 142.494171 121.065651 57.519295 136.075592 24637.851562 136.088913 214.36499 136.097046 25.996698 136.127258 26.080591 136.735977 15.459182 137.409424 18.800966 146.06015 89.36393 148.075287 220.327866 150.093765 88.665901 158.060852 137.719269 163.089203 28.653296 164.069794 158.457184 175.080017 134.26059 175.086563 3148.37915 175.096481 106.618607 176.070526 134.586945 193.096298 816.389221 203.080063 240.549438 204.069 81.854622 219.074997 772.025452 221.092087 6492.369629 221.110367 12.920053 239.101685 186.345444 247.07077 324.065063 249.074509 24.590986 249.086029 2231.452881 250.422806 15.309892 250.794601 21.959778 271.143707 1924.783936 271.153198 114.904976 412.145508 73.726601 END IONS BEGIN IONS TITLE=CCMSLIB00016267823 PEPMASS=531.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=difluprednate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3 INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267823 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267823 SCANS=3913 117.888748 11.0 120.212463 11.0 130.637299 11.0 393.86969 11.0 416.529327 11.0 416.991028 11.0 423.15448 168.052628 443.16803 137.0 513.206238 76.0 531.22168 107.0 532.403809 71.0 584.614075 11.0 746.586853 11.0 773.920227 11.0 1205.171875 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267824 PEPMASS=509.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=difluprednate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3 INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267824 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267824 SCANS=3914 39.023792 519.69873 41.038982 976.922974 43.017975 25499.900391 43.025253 439.442261 43.05463 1541.807251 57.03434 194.01561 67.054443 542.889343 71.04895 3412.941406 73.027954 1708.612183 77.038719 1446.512329 79.053772 1298.097656 81.069901 1051.051392 91.054245 2667.203125 93.069969 1591.799805 95.049301 433.717194 95.085114 1339.599365 101.023155 6043.353516 103.05381 434.048462 105.069473 2792.162842 107.049103 741.042053 107.08567 1974.221924 109.043762 480.346985 109.064644 1059.973145 111.043488 341.437225 115.054214 815.496094 117.069611 2726.081055 119.08551 2483.364014 121.064598 21084.71875 127.054306 316.390015 128.060776 479.844238 131.085251 1573.200928 133.064331 2270.378906 135.061432 195.903824 135.080338 7062.912109 137.059814 238.21843 137.075974 615.71991 139.054703 1818.606812 141.069336 1224.734619 143.086227 1539.260254 145.064743 3945.45166 145.102264 327.707397 147.060944 312.994202 147.080704 5662.883301 149.077271 434.423615 149.095459 554.465088 151.093079 297.431885 152.060562 258.767914 153.09166 583.043579 155.084763 455.886169 157.064667 476.921997 159.061798 258.831604 159.080795 2600.862793 161.059341 493.27478 161.075546 1119.998535 163.054382 1068.104858 163.076965 374.502502 165.071213 3819.812256 169.06488 1482.294556 171.080444 4097.81543 175.091339 380.189209 177.073822 231.062485 177.089554 296.050018 179.086807 1642.332275 181.08844 464.351685 183.08139 1063.910156 185.060318 993.844727 185.078308 227.930984 185.095505 889.609863 187.074341 1203.546387 187.091751 231.86203 189.070847 2877.386719 193.101913 350.94635 195.081085 1057.040283 197.096924 1064.660889 201.091675 250.038589 202.07663 362.224518 205.064804 506.037048 205.085312 242.314667 205.102371 396.188446 207.081421 1597.363037 209.093796 845.817993 211.074203 371.968292 211.112946 470.278931 215.082306 285.958832 218.107574 372.518555 219.080185 260.119232 221.095886 1060.422119 223.112701 879.421082 225.091736 1240.476074 228.093018 235.760162 230.10881 205.315094 231.117706 363.577087 232.089737 201.121735 233.095139 600.993103 233.130844 517.504639 235.113098 1166.213745 235.146027 148.494614 237.09108 442.946411 237.127747 741.887085 239.109161 257.493439 243.116119 812.854919 245.093597 505.22998 246.10408 1864.827026 247.149017 450.466522 249.127167 1046.637207 251.107559 441.013611 251.143158 1552.644897 253.104935 259.158722 253.121262 353.755066 257.131012 727.14032 259.11084 1901.129639 261.127472 9013.198242 263.103821 849.102051 263.143402 5053.42041 265.100647 254.166 265.161957 299.621033 270.105133 459.014557 270.113617 203.201477 273.127258 814.819885 275.105896 361.574097 275.142975 7346.103027 277.123047 697.424805 279.119476 211.593918 279.138672 7778.181641 281.133057 825.121765 283.149078 1526.737671 285.12796 2108.380859 288.114227 906.826233 290.129608 789.055725 291.136627 1337.916992 293.152557 2906.405762 295.132965 186.89978 295.149384 1166.712524 299.144409 758.578674 301.159149 228.954147 303.137787 5076.790039 303.154541 347.245209 305.131256 651.364319 309.150269 321.565125 311.164001 867.949036 313.158539 526.481812 321.148621 3335.651123 323.144592 3014.798828 329.156097 195.465256 339.158478 1398.049683 341.154999 1798.774292 343.151276 669.959106 359.165314 888.242737 361.158569 332.520569 379.172028 424.838806 END IONS BEGIN IONS TITLE=CCMSLIB00016267825 PEPMASS=453.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-3030 free acid [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O INCHI=InChI=1S/C22H23ClFNO5/c1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25/h3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27) INCHIAUX=QICKBMIIFBKLBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267825 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267825 SCANS=3915 59.029625 192.451447 77.038139 101.177147 91.055008 1019.645691 93.069878 480.417145 97.064407 111.068573 103.053047 231.302841 105.07122 284.154297 107.048264 146.41713 117.070717 300.120026 119.049431 575.971375 119.085541 1406.308594 121.065102 2722.004395 128.061325 126.439995 129.055206 62.594288 129.069565 727.38855 131.048492 373.73941 133.063843 263.560028 137.057938 282.668579 144.058151 235.759995 147.080414 3184.091553 149.060226 362.725159 154.003006 380.634247 156.001389 118.0 157.052002 159.411423 157.062485 228.262955 164.030411 208.50856 166.007034 286.897003 175.075638 3581.841064 177.071991 78.594292 192.0215 989.76001 195.082672 435.890991 212.029205 171.005905 328.07077 168.651413 330.064606 159.371429 348.079437 3575.29126 350.071045 238.114288 358.061951 166.25145 372.117889 80.451424 END IONS BEGIN IONS TITLE=CCMSLIB00016267826 PEPMASS=428.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR183998 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCNC(=O)c1cc(C(=O)N=C(N)N)cc(-c2c(Cl)sc(Cl)c2)c1 INCHI=InChI=1S/C17H19Cl2N5O2S/c1-24(2)4-3-22-15(25)10-5-9(12-8-13(18)27-14(12)19)6-11(7-10)16(26)23-17(20)21/h5-8H,3-4H2,1-2H3,(H,22,25)(H4,20,21,23,26) INCHIAUX=WRLFHDDGGGWFLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267826 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267826 SCANS=3916 198.03595 81.356827 322.942322 107.255661 323.965088 1593.734497 325.961426 317.137085 327.979004 61.245693 340.992157 117.593628 365.983093 188.819962 END IONS BEGIN IONS TITLE=CCMSLIB00016267827 PEPMASS=355.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eprozinol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(CN1CCN(CCC(O)c2ccccc2)CC1)c1ccccc1 INCHI=InChI=1S/C22H30N2O2/c1-26-22(20-10-6-3-7-11-20)18-24-16-14-23(15-17-24)13-12-21(25)19-8-4-2-5-9-19/h2-11,21-22,25H,12-18H2,1H3 INCHIAUX=QSRHLIUOSXVKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267827 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267827 SCANS=3917 23.931366 24.051865 41.032078 105.053589 42.027748 2052.385254 42.031342 88.093552 44.043659 554.461792 45.028191 218.392319 54.029709 386.378082 56.045704 8587.922852 56.052166 162.740295 58.061584 891.344482 59.046352 104.537415 67.038231 196.394073 68.04705 760.882507 69.042747 432.278717 70.062897 14249.916992 70.071236 166.447159 72.042641 74.850388 72.078056 752.122864 74.905731 80.755119 77.036705 1809.428345 79.052567 8660.800781 80.047539 260.287445 81.043587 490.968994 82.051109 2108.707764 82.063431 2153.51001 83.059143 499.491974 84.067444 693.463135 84.079453 6841.582031 86.058777 961.83313 86.092796 46.064075 91.053429 4885.366699 93.069107 440.172485 95.058998 246.006729 96.06813 1155.65564 96.080086 93.09816 97.060799 99.998802 97.075134 44549.554688 97.087715 522.916931 97.221039 23.565117 97.772827 10.553984 97.80246 61.115227 97.98246 39.272537 98.071983 363.98761 98.089294 54.327309 99.091286 1398.915283 103.053535 4851.885742 103.059845 131.082458 105.032753 474.686646 105.043289 247.686813 105.069305 26941.136719 105.080307 241.865295 105.722801 22.756531 105.839256 33.58353 106.066231 40.022552 107.048447 2917.483643 107.058655 171.835541 109.076126 274.522736 110.08342 764.00293 110.089363 51.273518 111.091232 2576.254883 113.111618 180.210876 115.053719 1314.810913 117.056351 157.712158 117.069794 3764.536621 118.065277 431.732422 119.086723 88.925262 120.059013 177.933075 121.064613 2197.60498 125.106964 764.966919 129.071381 805.240295 130.06572 1330.761475 131.08432 488.546509 133.051956 84.91748 133.067444 91.197502 135.080399 1722.043579 143.072678 265.734314 144.079041 1215.396729 144.09288 82.744453 145.089523 231.154846 146.096817 1067.469849 148.076004 85.45369 156.081833 116.151123 156.090195 60.339622 158.096405 972.065125 160.112518 4854.019531 161.082687 70.865654 161.10762 159.952835 162.089798 164.413559 172.105103 131.600967 172.11319 148.287155 173.107529 276.125427 174.091339 70.957909 176.106583 325.890076 185.103836 88.290474 186.105225 96.387306 186.116287 477.886566 188.130722 847.824036 190.121811 648.979919 201.139008 12133.380859 202.135376 187.737335 215.154129 186.947601 216.162323 125.077469 217.170303 6062.839355 217.189133 34.223228 218.141434 2432.94165 231.146713 181.861267 232.157349 272.045074 233.165237 9862.400391 233.188965 49.670586 305.20282 236.963943 323.212067 629.77417 355.237061 1476.009766 355.265961 50.229572 358.352112 17.763159 END IONS BEGIN IONS TITLE=CCMSLIB00016267828 PEPMASS=284.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL20209817 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC2CCCCC2(c2cc(Cl)c(Cl)cc2)C1 INCHI=InChI=1S/C15H19Cl2N/c1-18-9-12-4-2-3-7-15(12,10-18)11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3 INCHIAUX=FEYNATNTSNGKKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267828 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267828 SCANS=3918 44.043934 817.283264 158.978577 116.909019 284.096191 1391.180298 285.093994 104.312515 END IONS BEGIN IONS TITLE=CCMSLIB00016267829 PEPMASS=302.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLURADOLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCSC1=Cc2ccccc2Oc2c1cc(F)cc2 INCHI=InChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3 INCHIAUX=LEBFQNREPOQDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267829 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267829 SCANS=3919 44.04393 95.219757 56.044411 41.382256 58.061733 1195.771729 75.020889 61.742168 90.035133 174.781265 151.055176 140.643921 165.070312 246.044312 170.052612 345.940735 179.050156 68.548843 183.061295 126.505798 185.077621 189.443481 198.821579 52.195778 198.977829 64.741142 199.020004 111.572975 199.055832 76973.75 199.0728 711.5401 199.187271 24.039341 199.464539 56.074772 199.473022 106.906876 199.851456 17.182814 199.874283 19.025341 199.975174 14.894488 199.988937 19.118258 200.012085 22.381935 200.10498 47.191307 200.114838 11.752048 200.168106 25.554361 200.18428 38.022533 200.194794 29.534515 200.236145 32.805077 200.284607 13.54567 200.328186 32.082405 200.661758 15.031478 200.947723 15.693826 201.197662 14.041328 210.086472 33.01207 213.070358 371.734375 215.032806 208.128815 238.079681 62.561321 242.010239 41.723335 242.020859 80.023727 243.026718 956.748291 243.06546 85.075714 244.066238 58.8251 END IONS BEGIN IONS TITLE=CCMSLIB00016267830 PEPMASS=553.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Merestinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1 INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39) INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267830 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267830 SCANS=3920 53.033909 49.804356 65.035172 60.332191 78.031898 121.529121 92.048195 174.435944 92.0532 106.155914 106.028496 228.656265 109.045692 213.849197 122.039886 164.072937 127.0541 191.832504 133.045441 309.863739 136.055527 504.614838 146.051697 225.647079 147.061386 937.416626 154.065613 82.608772 155.217468 16.484055 157.07518 55.855797 158.070969 49.573483 159.060883 71.516403 160.063522 61.543674 171.053802 71.359375 174.07164 585.147095 175.055161 73.044312 184.055939 114.721237 185.064514 38.619484 185.083282 248.037598 186.033127 78.268768 186.065613 164.422089 187.073563 38.931149 198.052979 87.988808 202.067108 1392.735229 203.060562 23.504902 203.07695 56.77734 213.077728 320.74939 229.898163 29.908804 230.061691 84964.796875 230.080063 1376.749146 230.196243 13.052217 230.501816 71.354401 230.51152 95.195984 230.641479 22.930328 230.766205 38.768761 230.96376 16.834703 231.194473 20.101595 231.2341 13.324396 231.307556 22.157473 231.433899 27.502962 231.54248 15.210989 231.609802 18.804388 231.666443 13.36346 231.695419 15.001408 231.769272 14.722438 231.885147 17.165167 231.960312 17.351805 231.992126 10.579888 232.074707 94.329704 232.12677 21.427977 232.165054 14.012977 232.685944 12.858193 232.718903 10.980423 233.225296 12.877957 248.071671 2637.847656 248.089981 75.101379 249.07074 242.118683 324.130524 42.582966 535.169983 2830.486328 536.155334 98.529572 END IONS BEGIN IONS TITLE=CCMSLIB00016267831 PEPMASS=419.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Palosuran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2ccccc2c(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30) INCHIAUX=WYJCYXOCHXWTHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267831 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267831 SCANS=3921 42.027454 40.382343 44.043594 96.652214 56.009315 395.789307 56.045799 958.189697 56.05254 72.165947 65.035469 183.393173 70.026108 308.140076 82.062714 196.45462 87.054672 517.472046 88.038483 59.278831 91.053009 1492.670776 96.080551 98.897469 97.088104 70.442787 98.071968 61.838127 99.030365 29.830606 99.054459 18799.408203 99.063347 147.059311 99.34285 17.716311 100.051315 131.348633 100.148674 14.355696 103.052574 99.784637 105.069763 202.775772 109.087906 71.092941 113.071335 229.960678 115.05397 333.058075 117.057014 72.299911 117.069885 304.776062 125.07267 131.477142 128.06134 290.08606 129.070007 1832.130005 130.064362 53.4828 132.079239 96.702522 142.077469 285.649475 143.072968 1157.963867 143.086319 191.689209 145.099594 134.004669 151.088257 145.955612 152.095276 256.20752 153.101776 311.660126 157.087204 143.341797 157.101288 282.132965 158.084747 297.401215 158.09584 54.405918 158.102188 94.120308 159.091812 10043.376953 159.102432 166.235443 170.083633 106.511543 171.080383 63.367611 171.091827 4618.803711 172.090836 44.726265 172.116348 36.664955 174.128632 214.249069 185.073914 126.290123 185.107086 1102.828857 200.10817 72.585716 200.117065 30.110428 202.134308 137.478668 227.795135 21.889755 227.95697 61.087818 228.113617 60840.949219 228.131302 629.746826 228.243729 30.467733 228.562164 48.240067 228.934204 16.92366 229.011703 22.292374 229.070892 27.969566 229.103485 24.467722 229.10939 131.441559 229.229141 10.762792 229.29509 11.83774 229.308487 16.44961 229.609131 12.158327 229.740509 17.206793 230.106094 18.20821 230.115952 136.305069 230.294189 17.762562 231.095184 13.5986 243.149582 1695.953491 243.177032 42.368469 260.175751 45.891663 261.160095 7903.578613 261.173645 127.676048 261.195526 34.325146 262.367645 13.052672 262.803528 19.696795 419.177887 42.764893 419.244995 9180.713867 419.270325 116.751831 420.225403 10.517472 END IONS BEGIN IONS TITLE=CCMSLIB00016267832 PEPMASS=367.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-Bomac-btp [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21 INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23) INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267832 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267832 SCANS=3922 44.973854 82.302544 51.018646 505.738892 54.029224 78.380913 65.036308 45.50845 67.015961 48.799225 77.036629 6807.60498 77.045685 144.057388 79.052567 4950.875488 85.03775 343.344482 95.048851 295.167328 95.05793 78.937439 105.032799 3126.507324 105.040596 313.472992 107.048531 50.176014 117.069496 180.166168 127.05307 52.353256 128.06189 1143.658203 135.009445 77.569359 135.04393 76985.335938 135.05838 769.807861 135.150803 20.360622 135.381836 66.712257 135.389297 22.009319 135.539932 27.695198 135.643585 30.42671 135.674286 15.221748 135.885666 38.778404 135.906174 31.83009 135.953201 23.685106 135.980087 20.054178 135.998795 20.604563 136.027328 16.908314 136.091965 16.889322 136.135941 28.532696 136.165268 10.435508 136.469666 35.231827 143.072601 136.377502 144.078934 95.933815 147.026184 171.182999 149.040314 76.422096 150.053848 121.656052 155.073196 429.043945 161.042053 4268.256348 161.051849 179.804138 163.037201 183.547302 171.026657 909.160889 173.029495 419.501556 173.042389 241.24498 176.051529 96.978233 186.037674 421.581879 187.022598 146.171417 187.046234 114.139755 188.053345 8684.079102 188.066971 153.613556 188.074066 15.387952 189.359863 25.467445 190.047989 265.652496 231.05899 86.324615 END IONS BEGIN IONS TITLE=CCMSLIB00016267833 PEPMASS=342.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GTX-758 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cc(F)c(O)cc1)N(c1ccc(O)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H INCHIAUX=FBCQEUMZZNVQKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267833 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267833 SCANS=3923 57.009605 489.940369 80.048294 66.078102 81.031471 184.560913 83.02771 3592.230957 83.03846 70.421158 95.027702 26.017319 108.043869 1327.672974 109.028114 494.881531 110.039993 2556.786865 111.023674 2807.685303 111.034637 46.038177 111.99855 24.646866 129.034363 560.272644 138.965073 25.184578 139.018967 21313.791016 139.030289 2510.875 139.040436 56.64304 140.20108 32.434608 140.669067 17.992231 184.057938 158.646011 201.05986 56.900043 202.066269 761.514221 204.081619 1101.059082 230.06102 438.560577 342.092804 821.180542 342.100647 109.071266 END IONS BEGIN IONS TITLE=CCMSLIB00016267834 PEPMASS=416.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SC-50560 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1 INCHI=InChI=1S/C24H29N7/c1-3-5-11-22-25-23(12-6-4-2)31(28-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24-26-29-30-27-24/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,26,27,29,30) INCHIAUX=LRZYXWIVLLNUPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267834 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267834 SCANS=3924 77.036743 617.401062 79.053101 517.267517 80.048378 699.431763 104.04715 63.816502 115.054321 77.498116 116.048752 118.048653 117.055412 146.21225 126.102051 115.216721 129.045197 274.307343 139.053879 61.0438 139.110382 378.578003 140.050293 348.479095 151.055206 435.224609 153.069794 1209.128174 153.07962 63.984528 155.059113 120.029663 155.087204 120.002571 163.055008 220.47374 165.070679 693.187561 166.067398 160.641754 168.068634 69.09227 169.06633 106.19722 177.05748 183.822083 178.065536 1053.60022 178.078491 565.163391 179.084396 68.169594 180.080566 5450.241211 180.092804 75.570396 182.165344 4754.090332 189.057907 100.840599 190.064514 1441.902222 190.084488 67.785667 191.075851 197.230774 192.068222 1144.612793 192.080887 1811.844604 205.076035 1234.446777 206.083771 2838.097168 206.097702 41.226528 207.051208 29.85132 207.091705 37986.753906 207.104645 83.683449 207.111755 150.785339 207.969894 26.262362 207.987335 13.636677 208.112823 81.058441 208.538147 26.541925 208.689728 20.348736 235.098465 373.794678 373.238129 1562.683228 374.244232 206.122818 END IONS BEGIN IONS TITLE=CCMSLIB00016267835 PEPMASS=297.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bermoprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2 INCHI=InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21) INCHIAUX=REHLODZXMGOGQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267835 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267835 SCANS=3925 77.036179 191.346588 105.069267 175.232803 165.067841 94.127586 195.080627 478.613007 208.088913 215.510361 221.094681 214.77243 222.104507 722.034058 223.111496 1824.192627 223.133087 73.241371 251.10611 392.129517 END IONS BEGIN IONS TITLE=CCMSLIB00016267836 PEPMASS=436.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-3030 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O INCHI=InChI=1S/C22H23ClFNO5/c1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25/h3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27) INCHIAUX=QICKBMIIFBKLBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267836 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267836 SCANS=3926 79.051598 121.793396 91.053085 3467.03418 93.069008 2172.546631 93.077423 59.981056 103.053535 954.690247 105.069595 598.165161 117.068726 1260.347534 121.06395 4016.688721 121.079224 82.188988 133.06041 14.396478 147.043716 150.603073 147.080582 3577.282959 149.059692 1032.576172 157.051941 681.59906 166.005081 1754.21167 175.075439 3845.89624 192.021179 1797.856079 192.032578 178.26387 195.081253 81.679741 212.028336 372.469147 348.07959 1548.776855 END IONS BEGIN IONS TITLE=CCMSLIB00016267837 PEPMASS=483.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGP-13774 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C INCHI=InChI=1S/C25H32ClFO6/c1-6-20(30)33-25(21(31)32-5)13(2)9-15-16-11-18(27)17-10-14(28)7-8-22(17,3)24(16,26)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3 INCHIAUX=XHUSUTDNSIBJDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267837 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267837 SCANS=3927 107.084938 325.716797 109.101509 120.722031 117.070793 94.116264 121.064949 1094.278076 149.097214 81.394234 275.142792 1143.370483 285.105438 307.709808 293.156433 433.393372 311.119476 942.810364 END IONS BEGIN IONS TITLE=CCMSLIB00016267838 PEPMASS=477.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Panaxatriol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3 INCHIAUX=QFJUYMMIBFBOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267838 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267838 SCANS=3928 36.99976 56.087662 41.032314 148.184494 43.011982 756.96283 43.048592 583.948547 55.050735 1198.461304 57.066353 444.467621 59.045792 206.472488 65.037071 94.869263 67.051636 1619.409424 69.067612 2621.015381 69.073044 152.776749 71.046494 365.461151 71.083748 195.920898 77.036057 310.551544 79.052414 1144.328003 81.068207 8378.449219 81.0756 88.59626 83.083504 897.761536 85.064232 229.794708 91.053139 1307.248535 93.06881 3196.574463 95.04689 144.20697 95.084663 6165.416992 95.092964 167.181808 97.064484 157.960114 97.101418 220.135742 99.079666 1778.9823 105.069199 3347.64209 105.078568 63.665306 107.084946 4934.489258 109.064392 170.002289 109.10067 12129.144531 109.109856 101.035858 109.117226 92.368668 110.110703 68.957489 111.080223 301.954529 111.087181 57.160652 111.116295 319.931885 117.069405 297.697235 119.085243 4383.036621 119.095757 138.57045 121.101334 4052.822754 123.116821 6733.171387 125.096046 142.845032 127.111969 2315.999512 130.080032 117.29882 131.085098 907.932129 133.101196 3202.278809 135.079865 226.359085 135.116806 1673.021729 137.098404 256.598541 137.132736 263.70163 139.111603 175.599747 141.071747 85.411606 143.086182 250.47908 145.100967 1567.709351 147.117126 2186.519043 149.095856 167.058548 149.132584 1000.638123 151.112 533.558167 151.149857 118.067413 153.091278 81.372681 157.101059 474.808105 159.116837 620.328186 160.127289 68.910385 161.132492 2681.939453 161.140732 199.740921 163.112656 252.035797 163.149048 747.972046 171.116364 128.188263 173.13266 680.876221 175.1129 55.259762 175.148209 805.178589 177.127151 213.311905 177.16362 266.746338 179.144562 131.152084 185.132462 407.64917 187.148819 1478.57605 189.129181 127.111298 189.164337 938.662109 191.179611 182.717911 193.158844 59.330116 198.142349 99.372864 199.14801 189.571487 201.165009 613.998718 203.143555 134.147034 203.180511 1046.199463 205.158707 781.781921 205.19696 275.314911 207.175705 1283.47522 212.151627 79.98394 213.162643 314.842468 215.176987 676.587585 217.195755 1744.936523 219.176025 186.646759 221.190491 84.023239 227.181519 109.278122 229.198334 124.54261 231.173157 111.970314 231.209564 103.568756 233.19043 131.231949 235.205933 78.945572 239.180359 267.737244 241.193909 160.67926 243.212967 198.329208 245.193253 152.353241 245.226776 303.914612 253.195892 238.711533 255.205002 56.091557 255.212143 419.752472 257.188293 112.490784 257.225006 187.344833 258.234589 157.792175 259.198456 57.160278 259.207092 147.927185 265.196808 107.943565 269.2258 411.088501 271.204498 93.799713 271.24295 308.15155 273.224396 155.428391 281.227417 155.738297 283.240692 256.967041 285.259125 182.556625 295.24292 193.192612 297.221771 94.676308 297.259705 222.307449 299.232605 80.167152 301.251526 105.663437 309.25885 69.209976 312.277344 152.256699 313.253845 89.029305 315.268585 198.215759 323.272797 106.407486 327.268402 210.835907 329.28183 151.289917 335.273285 94.091415 337.286499 179.939697 339.268372 78.02887 349.289307 766.80957 365.322479 145.665283 367.301483 908.578003 405.351776 1219.051392 423.36322 2031.334961 441.37381 810.63324 459.383728 1034.608154 459.409332 54.127468 END IONS BEGIN IONS TITLE=CCMSLIB00016267839 PEPMASS=281.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=22485-08-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)Oc1ccccc1C1CN(C)CCN21 INCHI=InChI=1S/C18H20N2O/c1-13-7-8-18-15(11-13)20-10-9-19(2)12-16(20)14-5-3-4-6-17(14)21-18/h3-8,11,16H,9-10,12H2,1-2H3 INCHIAUX=AQCUOHAOVDYWGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267839 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267839 SCANS=3929 32.725964 40.498791 42.034103 136.553467 58.06522 897.80896 77.037872 393.565796 79.054649 568.785828 80.050659 85.41169 91.054169 819.619141 94.064812 513.554565 103.053223 294.984985 105.06971 410.431519 107.04866 668.263489 117.068291 225.853134 118.064453 618.492371 120.080864 711.813171 129.070419 319.680237 132.07991 1645.251465 143.072464 100.827126 144.081207 805.936035 158.096375 462.091217 175.123947 606.277161 188.13002 83.145538 196.08934 235.621826 210.093521 179.701431 224.106644 873.30127 238.124313 484.106079 266.141815 383.597717 281.16394 698.832947 328.14325 10.269901 763.295166 10.269901 864.917175 10.730099 END IONS BEGIN IONS TITLE=CCMSLIB00016267840 PEPMASS=394.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGS-27023A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)N(Cc2cnccc2)C(C(=O)NO)C(C)C)cc1 INCHI=InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22) INCHIAUX=BSIZUMJRKYHEBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267840 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267840 SCANS=3930 24.744671 11.0 51.022514 496.245178 57.070107 71.205101 63.023785 112.542297 64.030128 553.43988 65.038597 4768.877441 72.080223 641.896667 74.060143 411.937653 77.038506 14632.110352 77.048279 103.777985 79.041054 1137.800537 79.053818 1975.750854 80.050285 540.910095 92.025513 4444.45752 92.049179 31282.017578 92.059952 88.465118 92.327415 23.24102 93.045647 176.26535 93.700935 10.612051 93.787949 10.387949 94.064957 2792.363281 95.048538 965.78186 95.059113 87.058174 105.044426 344.888977 107.04882 11275.271484 107.060333 2947.909912 107.074127 112.380531 107.575615 17.043337 108.043007 82.532791 108.059753 182.69339 109.076469 391.641724 110.060013 1254.21582 119.060036 2787.04834 123.04393 7964.900879 124.062073 104.612053 125.059143 1294.095215 125.071205 1553.516602 134.097443 119.207184 135.055313 4612.899414 135.794617 21.628969 147.05452 221.263275 155.015884 197.169174 161.106094 202.361526 163.122604 5213.006348 171.011093 18081.09375 171.027298 76.0858 171.801056 40.621552 172.010925 399.692474 183.069733 102.783318 184.07695 215.937668 199.100571 153.402786 200.107147 383.357819 223.133118 202.945084 242.08371 973.809875 262.049652 171.472534 279.081146 1598.437988 281.069336 156.563385 333.126465 2569.617676 394.142731 540.543945 847.966125 10.387949 END IONS BEGIN IONS TITLE=CCMSLIB00016267841 PEPMASS=275.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Phenampromide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N(c1ccccc1)C(C)CN1CCCCC1 INCHI=InChI=1S/C17H26N2O/c1-3-17(20)19(16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15H,3,5,8-9,12-14H2,1-2H3 INCHIAUX=DHTRHEVNFFZCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267841 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267841 SCANS=3931 38.148918 28.381264 39.023743 170.586716 40.027275 30.618422 42.033653 216.453125 44.049721 169.931534 50.855797 47.890011 51.02346 203.611801 53.037544 71.550453 55.05373 410.343994 55.690559 13.616014 56.04929 1155.536987 57.033546 12700.771484 57.041756 141.644302 57.613846 27.690798 57.833553 15.139564 58.063984 474.600708 66.047745 82.475975 69.06971 690.87616 70.06514 306.851471 72.08046 169.708054 76.724915 37.654778 77.038368 8706.396484 77.045303 295.803101 77.992386 103.745186 78.046371 208.399445 79.053986 365.939148 84.079597 387.333405 84.089226 18.970928 86.097244 141.60054 89.743988 60.152782 91.053772 1147.718628 91.058861 161.660812 92.049248 1647.5354 93.057037 3679.893799 93.069939 327.8508 94.037041 145.143433 94.064812 8238.444336 94.072334 147.750168 95.294289 28.936295 96.081543 66.729156 98.095764 97.608505 103.052551 147.859909 104.049568 1227.317871 104.061714 191.852173 105.070145 356.368317 106.064934 4987.956055 106.07193 163.460983 106.082489 71.241783 106.772392 23.459513 107.084465 175.085571 115.053917 2544.469727 115.068733 16.055349 117.056694 700.913757 117.069275 2837.313721 118.064713 4100.550293 119.072762 4970.030762 120.015388 31.42729 120.043121 119.605339 124.113274 95.934448 126.127716 4865.46582 129.538193 65.757523 129.926285 34.415691 130.066437 53.14011 132.08049 10636.598633 132.104263 40.734531 133.966995 77.813461 134.016449 65.504723 134.075165 38.034901 134.096161 92172.75 134.109467 1699.660156 134.283875 15.31488 134.432831 134.180817 134.732941 18.961014 134.774017 15.026886 134.976227 35.120747 134.98732 17.618719 135.203217 24.293636 135.257019 32.672787 135.682587 27.370821 150.092957 415.711517 167.373825 93.079407 172.11264 285.872772 189.979126 62.311424 190.049576 38.515739 190.082489 55.805 190.096786 50.263283 190.107941 92.069069 190.122986 152146.6875 190.139618 5310.972168 190.239441 34.656647 190.253784 46.041439 190.416962 38.498528 190.522552 349.894348 190.531204 493.810608 190.555969 23.428892 190.625946 25.779518 190.953384 22.902943 190.96489 16.37322 191.18541 30.949469 191.310471 11.155138 191.324844 20.012638 191.412186 27.232063 191.493896 49.400932 191.502594 18.349567 191.601273 21.530779 192.48584 34.541031 192.541595 23.697489 193.171371 15.508477 195.106461 24.033361 219.188065 81.447754 END IONS BEGIN IONS TITLE=CCMSLIB00016267842 PEPMASS=399.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163355 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(N)Cc1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2)cc1 INCHI=InChI=1S/C20H18N2O5S/c1-26-19(24)16(21)10-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)11-17-18(23)22-20(25)28-17/h2-9,11,16H,10,21H2,1H3,(H,22,23,25) INCHIAUX=TWWVONQNEVLIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267842 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267842 SCANS=3932 43.940765 27.660469 45.636265 39.660477 59.012638 154.898209 77.038902 100.100807 79.054634 193.641342 89.037888 97.785217 91.054039 1389.137573 92.056519 53.710373 102.045403 110.769875 103.052109 42.357662 104.04937 688.586487 105.034065 87.199417 105.068207 38.302994 106.064796 164.490433 106.08049 39.997639 115.05439 116.140717 117.055893 86.993874 117.070374 203.906845 118.045799 55.944469 118.064667 11102.71582 118.076805 142.772903 119.047485 173.681625 119.063156 133.693176 119.072716 31164.771484 119.08429 279.86145 119.093338 18.249575 119.267105 27.926489 119.718536 13.067204 120.269592 10.640064 120.900604 16.585251 121.010696 500.173737 133.009735 88.696846 134.018631 784.642517 134.059372 248.673981 134.073807 243.168152 147.025253 260.991547 147.04248 279.008118 149.005661 2650.294189 150.997803 43.923084 161.004379 88.30896 165.070923 133.240143 179.087906 69.98291 190.077316 15.190614 195.082932 125.152824 197.041428 82.884811 207.081635 112.41082 209.086899 40.230709 218.071533 189.344894 220.005676 45.844395 221.006607 66.187927 223.05687 293.869354 236.08313 116.130684 237.036682 308.431244 239.050919 31.257467 244.074341 113.971611 245.07843 49.371933 250.086655 31.840639 251.052628 1103.807861 251.077637 20.901016 253.029587 59.229984 254.040436 1074.816528 255.038696 48.882278 256.036163 53.036877 267.083588 91.712952 267.68042 12.871037 268.078644 904.958618 268.105499 64.312012 269.062744 4651.841309 270.601685 30.491991 279.046509 303.676239 283.077271 137.999374 294.055634 115.361908 297.055878 107.456902 304.041565 77.594666 308.032593 60.591873 308.03775 242.827896 308.044556 55.15617 310.051117 69.857246 312.068665 103.689476 322.054108 2084.32959 322.079071 79.332489 338.915863 10.375875 338.960571 22.976269 339.044464 43.166328 339.054565 11.054651 339.064697 103.068184 339.079681 7303.325195 339.100555 20.048227 339.108185 39.681732 340.063354 13889.208008 340.236115 14.731758 340.344696 15.557774 340.994995 18.393986 341.302551 10.631221 341.464142 11.338885 350.047821 236.408142 354.076721 71.313461 355.077484 77.174652 576.364624 30.075022 END IONS BEGIN IONS TITLE=CCMSLIB00016267843 PEPMASS=494.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-6RYQ64Z587 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC1CCCCC1O INCHI=InChI=1S/C29H39N3O4/c1-29(27(34)31-24-8-4-5-9-25(24)33,15-21-16-30-23-7-3-2-6-22(21)23)32-28(35)36-26-19-11-17-10-18(13-19)14-20(26)12-17/h2-3,6-7,16-20,24-26,30,33H,4-5,8-15H2,1H3,(H,31,34)(H,32,35) INCHIAUX=YKZVFJYBIIABAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267843 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267843 SCANS=3933 31.562838 10.773985 41.040146 81.273109 56.049572 398.018219 67.054276 8687.618164 69.070045 841.529175 74.023369 367.962891 77.038506 810.174866 77.042603 155.479568 79.053986 4217.856445 80.049248 85.699234 81.069656 4163.830566 87.055115 674.102966 91.054482 513.127136 93.069649 7365.337891 98.096313 5214.62207 99.054184 173.661591 107.085571 5333.422852 114.089989 319.359589 116.107452 956.930115 116.117966 50.115368 117.058113 362.99054 119.085297 116.219536 130.06488 3246.474365 132.081055 2165.018555 135.054382 22.430847 135.116409 48068.554688 135.129959 540.457275 136.626816 28.226015 136.710861 43.253677 142.086792 425.600311 144.081161 342.292725 156.080658 954.876404 158.096481 4886.408691 167.117783 620.753906 168.101639 1082.496338 168.153214 20.0618 173.107315 11199.356445 173.122147 23.383755 184.074905 980.743591 185.127884 2206.848877 199.086456 1545.157471 201.104919 578.504028 205.941101 10.226015 213.12323 705.022278 245.092285 2951.201904 250.15892 1103.113159 250.215988 542.835327 264.17511 2677.27417 266.189636 1590.617432 281.166656 84.294289 292.206146 2110.776855 298.189545 565.331055 299.174286 3965.130859 307.216309 8094.229004 308.231445 247.502625 316.202484 3822.119141 318.186646 759.190369 319.236725 1222.776855 335.209625 536.631165 342.182709 545.601624 379.203125 1048.745605 432.299622 195.590332 433.285675 1049.387207 450.313263 1345.674438 1101.130493 10.773985 END IONS BEGIN IONS TITLE=CCMSLIB00016267844 PEPMASS=337.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DA-8031 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2(CCCN(C)C)OCc3c2ccc(C#N)c3)cc1 INCHI=InChI=1S/C21H24N2O2/c1-23(2)12-4-11-21(18-6-8-19(24-3)9-7-18)20-10-5-16(14-22)13-17(20)15-25-21/h5-10,13H,4,11-12,15H2,1-3H3 INCHIAUX=RCMIUWUYNFSCAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267844 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267844 SCANS=3934 43.029064 47.875042 45.022793 204.194122 46.053661 236.254532 51.013729 175.425476 53.03001 50.028507 55.010162 159.024002 57.024956 223.670929 58.057617 3534.383545 65.032974 503.577545 70.059845 672.473511 72.075813 275.197601 74.054832 38.752811 77.034401 3258.889893 77.047523 49.353214 78.036461 75.011978 79.049538 358.979767 84.076775 929.128723 84.081276 72.807457 89.0354 212.148102 91.051399 7649.324219 91.062233 53.553257 93.067635 415.05484 94.038147 305.25708 102.044106 99.493332 103.051109 819.045715 105.040527 133.113953 105.067825 632.682312 106.03904 424.977539 107.046761 425.856567 109.062721 407.230194 115.052742 1179.160522 115.063446 47.512665 116.048012 3015.086914 119.048218 216.744308 121.063637 26995.210938 121.07473 79.635361 122.18821 11.613242 127.053558 377.464203 128.048645 221.385956 128.061035 911.122742 129.068863 2233.85083 130.065002 549.228638 131.046921 278.28598 133.064026 935.029358 135.043076 214.68457 135.080399 478.06485 137.060181 455.563019 139.053085 549.872803 140.048645 3096.443359 142.064377 450.695587 143.048386 227.01561 144.044342 471.819183 145.066742 101.478241 153.058838 168.293533 154.063858 1544.328369 156.080582 2870.537109 158.059448 315.229004 158.072449 1748.882446 158.799347 10.896116 164.10556 45.588398 165.070221 107.452461 166.065109 5251.278809 168.080658 296.270294 169.053436 109.143883 171.078964 138.120926 180.082199 143.12738 184.076004 1169.229614 190.065079 685.695129 196.098953 149.052338 202.078873 110.414749 203.071808 304.977142 204.088791 63.205059 211.121643 226.784836 215.07489 135.349289 215.086533 234.018829 215.11824 34.992283 216.084366 707.361206 217.078934 60.852589 218.06015 66.407883 219.069519 318.86792 227.073288 889.572449 228.080017 967.011719 229.134247 333.809631 231.105881 492.13147 232.076813 290.180359 232.087723 97.934677 233.08342 1982.589355 235.064087 62.003628 236.107544 61.60696 240.080078 324.941589 242.096268 3210.048584 243.068451 52.250313 243.117386 44.892933 244.061707 70.87487 244.075134 1209.71936 245.097031 202.834564 246.091385 2016.396973 247.111649 672.228943 249.077957 130.081711 250.085724 773.709412 258.090637 327.601746 259.099243 6116.850586 262.121552 1265.964844 272.105286 122.719833 272.108734 312.035797 273.104736 89.399269 274.122864 7442.665527 274.134583 34.811291 274.144196 51.321537 292.132874 719.830139 319.181274 386.650787 337.173889 96.315903 337.189819 2294.395508 337.211273 51.844299 338.1875 88.151482 END IONS BEGIN IONS TITLE=CCMSLIB00016267845 PEPMASS=410.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162797 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNc1c2nc(C(C)C)n(Cc3cc(OC4CCCC4)c(OC)cc3)c2ncn1 INCHI=InChI=1S/C23H31N5O2/c1-5-24-21-20-23(26-14-25-21)28(22(27-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26) INCHIAUX=QGPXYWYWHBKEPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267845 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267845 SCANS=3935 53.029827 49.718525 59.005772 55.211044 65.032677 125.307243 66.042053 144.584427 69.02784 139.811462 77.034431 457.754395 79.049965 619.3974 81.066254 393.773682 91.051315 557.443604 93.029068 42.139107 94.038727 3568.351318 94.051186 25.113272 105.032082 137.529755 107.046898 219.3685 109.063377 310.731964 119.047844 22.96677 122.025635 35.275291 122.035088 9864.918945 122.0448 76.016457 122.049194 68.931702 135.04422 83.055771 136.711243 26.448582 136.918762 33.629997 137.004562 31.255909 137.013641 14.731621 137.026245 62.203815 137.039261 75.510315 137.046356 128.178162 137.059296 87667.953125 137.073486 856.104126 137.195984 15.941589 137.399796 121.946381 137.407349 61.01149 137.724915 13.749771 137.737961 14.515701 137.744064 12.005668 137.77951 20.571894 137.822311 11.722345 137.836258 10.371346 137.845886 13.859954 137.920319 14.345368 137.928345 16.187023 137.960434 36.698917 137.981247 27.581955 137.996048 13.322948 138.052383 29.523458 138.359009 10.116675 138.463257 17.380123 138.723969 16.975506 138.823517 21.848492 140.229385 17.197021 183.255295 33.550278 192.123993 65.156273 204.125031 103.02742 205.10498 45.083229 205.12233 21439.351562 205.139893 100.066261 205.537338 10.765594 206.038681 10.189187 206.13736 95.059799 206.204834 12.83087 206.267242 12.757531 220.156372 386.444824 410.257111 497.289337 END IONS BEGIN IONS TITLE=CCMSLIB00016267846 PEPMASS=409.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SOLIMASTAT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C INCHI=InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27) INCHIAUX=WORSVFBVUCBRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267846 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267846 SCANS=3936 39.010384 444.507904 41.026299 1506.49939 41.031681 95.157158 42.022873 141.579773 43.006763 395.827637 43.043499 472.533142 52.993095 181.455048 53.030804 233.135361 55.046242 261.648285 56.041527 744.423279 57.026318 300.494965 62.017277 356.453583 65.032715 466.92865 66.028229 107.042671 67.035637 551.193481 68.044388 228.249405 69.064606 17897.558594 69.986595 171.228821 70.059525 959.022095 71.067574 2560.672852 78.030113 745.706604 79.050583 1185.681274 80.009575 290.180023 80.045448 199.360519 80.053497 112.363091 81.05407 95.325287 81.066223 6732.477051 83.044502 295.570068 85.994141 100.120422 86.009338 100.029602 86.018387 323.338806 86.031197 113.461601 86.075775 285.888184 86.082199 166.260284 86.093285 191336.8125 86.104469 6810.416992 86.172142 153.196533 86.362465 570.285217 86.368355 520.226624 86.740463 70.567482 87.090263 629.356689 87.163177 85.550201 92.046471 3474.633545 93.041397 176.716309 93.067383 92.992455 94.037758 177.873322 94.050148 4132.09668 95.083801 86.444046 96.077934 398.824524 97.062141 569.638672 99.077675 533.580261 100.036942 2142.724121 100.073982 245.098175 107.059143 860.673096 108.065262 105.475273 108.963615 121.576355 109.005569 164.159348 109.027771 83.236168 109.052834 451.841797 109.063553 2131.975342 109.074768 373358.25 109.086807 20459.767578 109.370132 221.106857 109.37706 1193.093506 109.383514 1281.498657 109.389984 76.109253 110.021767 1049.967773 110.058273 397.33905 110.07122 1452.671143 111.02562 151.210159 112.073364 157.1577 114.016953 466.499542 114.08889 126.893608 124.074745 341.418671 127.074516 3891.828369 135.054672 11724.425781 135.065521 297.737183 136.071335 123.650238 137.059113 1807.535522 137.067474 90.290001 138.064133 116.240082 142.084991 305.044678 144.101532 742.336975 152.070724 348.213989 160.096786 1717.419312 161.099991 231.108566 170.081757 4580.046875 172.097961 283.160614 177.138977 1241.967773 188.09227 1686.738525 189.094971 124.789513 212.166153 740.726685 213.166763 92.898468 222.160187 1271.822876 223.161865 160.501373 240.161102 227.460953 255.169968 174.395935 263.142548 154.952225 273.175415 118.430214 273.183685 462.704559 302.222229 194.573074 348.228699 785.336365 348.238922 189.564789 349.22876 273.935364 363.240753 84.147758 376.223083 258.608734 377.224396 98.963409 END IONS BEGIN IONS TITLE=CCMSLIB00016267847 PEPMASS=509.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=argatroban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1 INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26) INCHIAUX=KXNPVXPOPUZYGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267847 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267847 SCANS=3937 43.01804 57.711411 56.041214 140.51799 59.040176 75.921837 60.048729 450.333496 68.043694 48.431492 69.064087 25.162426 70.059692 8309.777344 70.067184 100.4133 71.044067 40.363354 72.051208 50.419304 73.058655 49.328762 82.061165 41.034042 84.077477 31.201183 85.07283 100.073418 87.075729 277.753082 91.051353 163.351456 95.057358 89.476387 96.077759 43.477409 97.036842 28.566774 97.073654 143.949066 97.087257 33.966099 98.058189 78.587837 98.094124 1879.235229 99.063385 34.918667 99.090317 33.105869 100.073837 41.761059 101.093788 53.423683 104.047165 729.794189 104.052086 25.538343 106.06282 58.984894 110.070648 65.181152 112.085358 5232.908203 112.093185 100.499969 112.101143 39.295567 113.069733 107.374886 113.082634 62.713459 114.053352 98.122993 114.101959 33.666706 115.08522 152.248032 116.069588 211.676498 117.055557 37.048569 118.063469 56.632969 119.083931 254.863449 124.08654 91.256454 125.069481 78.211342 126.090317 280.152466 126.095169 37.568687 129.068054 89.261238 129.11261 967.742432 130.063599 32.921753 130.09642 283.358459 130.104996 30.20871 131.07251 225.070816 134.058853 25.680748 138.067154 33.434608 140.080902 37.894844 141.081436 30.314022 141.112625 33.535835 142.086731 163.065735 144.10228 179.214615 145.064697 92.555824 146.095901 4221.093262 146.111908 35.210449 147.092178 39.560486 147.105423 53.851982 148.111084 403.343903 153.10228 45.085232 154.086594 26.604666 155.091461 66.866829 156.100281 97.730713 157.106705 146.959381 157.110901 36.700027 158.091995 455.428711 162.090942 1273.303101 162.098984 61.424789 162.115326 45.623577 171.112106 24.207838 173.102188 59.070221 174.034531 25.821373 174.111206 45.204247 175.117981 335.769348 177.139069 41.726303 179.154251 172.674133 193.132614 72.029091 194.064072 46.373219 194.164536 44.910965 195.042343 43.649105 195.149353 93.471947 209.07048 1479.193359 210.058517 313.682953 215.152039 26.94684 220.038452 81.248306 221.131592 25.249432 221.176392 111.269745 223.14592 61.362865 226.121002 37.029995 228.068634 129.479736 237.065216 2778.155518 237.106339 30.826946 237.171005 177.914474 238.060959 64.371422 238.201431 46.513252 239.06163 31.071671 239.14006 155.471466 240.172821 36.279125 254.196213 178.781082 263.151917 29.633423 265.165771 115.928658 279.116486 58.875977 282.191589 128.491211 283.176788 259.231354 299.115082 26.003017 304.108215 163.090866 304.11618 55.586662 324.136353 48.021042 338.161987 25.49729 338.167938 27.291224 342.14917 31.658356 367.135315 36.076939 367.143158 312.429047 384.153992 45.960667 384.16983 17928.716797 384.191254 127.834564 384.196442 55.561451 385.148163 25.785671 385.188507 25.754318 386.167938 448.419067 492.22702 40.4128 509.248688 49.100399 509.254089 703.576355 END IONS BEGIN IONS TITLE=CCMSLIB00016267848 PEPMASS=520.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SUDOTERB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1 INCHI=InChI=1S/C29H28F3N5O/c1-21-24(20-35-14-16-36(17-15-35)26-9-5-8-25(19-26)29(30,31)32)18-27(22-6-3-2-4-7-22)37(21)34-28(38)23-10-12-33-13-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,34,38) INCHIAUX=PRXZOPNJRFEGRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267848 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267848 SCANS=3938 50.005203 43.786327 51.014263 254.587051 65.032417 991.349365 66.027122 83.508911 77.033852 147.945297 78.02951 3912.039551 78.036758 82.738678 79.036911 93.734756 80.045921 177.533875 91.051033 101.180748 93.053741 49.821751 101.035454 40.868359 102.976028 41.182411 103.051949 20381.230469 103.060844 176.368805 103.134346 29.891451 103.903648 22.845795 104.047386 7333.604004 104.060326 87.140411 104.547035 22.11594 105.030693 150.899673 105.042679 279.006073 106.019089 24.996933 106.026863 11265.125 106.036476 102.990311 106.043449 59.193722 107.020294 27.346865 115.053116 257.421478 116.048439 29.466311 116.056915 44.072193 117.055351 63.88541 117.067886 349.561066 121.038383 266.936859 123.055161 63.22662 127.053185 5290.404297 127.062004 33.879375 127.067963 34.877762 127.075691 38.402271 128.060928 7945.727539 128.075027 97.015205 128.0811 28.848869 129.045273 28.411818 140.049484 205.196701 140.749893 18.598667 141.069229 10356.041992 141.081223 77.446045 141.08699 29.050087 141.092377 23.599085 141.791656 18.77841 145.063553 724.30896 145.072784 39.034634 151.053406 204.488983 152.04892 145.292511 152.060135 89.674614 153.057129 1113.338745 155.059692 827.002808 156.080856 409.313995 158.096298 1422.111694 166.065613 196.224594 167.072998 3393.365967 167.081451 42.128368 167.088699 32.357708 167.988205 22.818209 168.032349 30.136215 168.041641 43.626167 168.062042 76.255135 168.080765 66991.5625 168.096588 528.1698 168.106262 35.859352 168.922501 28.71998 168.95491 26.822418 169.031921 25.279881 169.065521 35.449326 169.069443 50.671906 169.113022 18.620922 169.168488 19.399702 169.21225 18.55463 169.930588 33.575542 170.09343 324.592926 179.061798 41.275818 180.055313 28.549667 183.088303 58.392921 183.093231 121.580696 184.099243 965.301086 185.095337 76.102158 186.091476 2141.855713 187.086227 58.364307 222.092422 31.257994 245.108612 54.785557 247.123474 56.172901 249.102554 182.235794 249.109787 29.741907 250.104004 37.288094 260.11734 78.746346 262.13269 184.286285 263.117798 256.120331 264.120117 83.442375 272.110168 30.412067 272.120972 189.144745 273.10257 137.447342 274.102631 28.510025 275.10556 22.526541 276.106812 25.072645 290.055603 19.338474 290.093964 33.841606 290.104584 22.31744 290.110626 65.556824 290.128418 33122.070312 290.148712 190.85289 290.172699 20.500738 291.457001 19.05094 291.544739 18.38949 292.125366 44.077976 292.144806 94.061508 292.365906 18.640448 END IONS BEGIN IONS TITLE=CCMSLIB00016267849 PEPMASS=267.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-221 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C1(C)SC(NC2CC3CCC2C3)=NC1=O INCHI=InChI=1S/C14H22N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,15,16,17) INCHIAUX=YCNCXQNUXCHRRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267849 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267849 SCANS=3939 35.984612 24.169344 36.12355 23.774012 36.993439 42.878826 38.003063 44.680271 39.010262 336.607452 41.026653 921.636536 43.006741 33.67141 43.017864 84.859215 43.042728 33.674946 53.029888 525.53479 55.041626 23.406685 55.046116 5604.79248 55.049915 25.271687 55.057068 28.779951 58.988041 157.98674 59.984173 136.575882 61.005169 36.151161 65.032494 826.762939 65.038643 28.064606 67.048492 14850.958984 67.055954 205.008087 67.060936 35.82024 67.569214 10.962019 67.858109 13.262077 67.991577 33.172215 68.063454 19.165058 69.064293 2211.29541 69.069862 40.350811 69.075806 15.496365 75.023392 26.930841 77.012039 220.216278 77.022881 29.364328 77.034592 725.581055 79.049393 334.611664 80.058342 672.332275 86.093292 47.269016 91.05162 762.381042 93.041641 41.882168 93.067162 3588.341553 93.073921 104.695084 95.043846 22.901337 95.05265 21.344036 95.064392 34.340408 95.075073 41.654991 95.082962 22571.283203 95.094398 153.956284 95.101799 30.23905 95.837708 10.116378 95.974342 12.971171 96.018082 11.242071 96.209755 13.560183 97.062439 2409.58252 97.067451 16.238518 97.072853 69.830185 102.99453 164.205811 103.051666 37.430603 103.055786 233.975815 103.062576 23.580462 105.044701 38.049828 114.089462 155.856674 117.0112 26.067997 130.017365 73.596794 131.026382 1301.076782 131.036453 33.971039 171.093658 42.750546 173.074158 8067.505859 173.089493 43.202633 175.071213 66.501984 225.100464 34.39352 225.106445 58.323677 226.113754 19.358486 267.152893 6952.170898 267.166473 33.617908 267.174103 14.638123 267.184235 21.625069 268.168396 23.27495 269.147125 51.525269 1198.909302 20.95303 END IONS BEGIN IONS TITLE=CCMSLIB00016267850 PEPMASS=439.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RP 67580 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1CC(=N)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1 INCHI=InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3 INCHIAUX=VWBOQFANCXZMAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267850 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267850 SCANS=3940 68.044846 70.372757 69.050827 139.403488 70.060783 100.526779 91.050987 282.55365 106.063187 161.12793 107.047478 68.557983 115.052155 100.099915 121.06472 468.925568 131.04834 133.055161 134.059036 329.436401 293.173889 65.135399 439.239014 2241.400146 END IONS BEGIN IONS TITLE=CCMSLIB00016267851 PEPMASS=543.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PLX8394 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2 INCHI=InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32) INCHIAUX=YYACLQUDUDXAPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267851 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267851 SCANS=3941 68.043869 169.109741 68.049957 20.106356 70.060158 141.042908 88.051407 25.715998 89.05899 21.321354 90.032944 31.354454 90.068184 1495.19812 90.073601 21.021484 101.016678 50.442112 119.059425 104.470116 128.029846 5331.071777 128.03952 49.019524 129.037704 77.413879 129.045517 37.270893 130.045074 158.764236 130.047714 41.964516 142.046783 28.113585 143.053192 19.188225 146.04126 25.910568 152.017242 306.536438 154.046158 103.931969 156.025146 806.203613 156.034119 23.900986 169.039062 40.361809 194.036911 25.940756 212.106873 34.939449 213.089188 22.187208 217.973022 26.098124 235.099442 21.325642 236.096863 37.019695 236.105545 2090.867676 236.118805 33.022198 260.095734 24.501053 261.076477 73.25029 261.103271 65.611633 262.083588 27.377243 263.092316 1480.434082 263.101471 98.412201 264.087677 31.49439 264.102997 28.461924 295.080383 22.818987 296.061401 44.710724 298.887024 19.273338 303.062958 31.185551 303.068115 101.401344 304.070648 20.271219 315.101135 28.637362 323.076752 49.780163 329.072845 38.778568 330.11441 34.540272 341.111633 21.094109 342.080658 47.807178 342.101501 20.184202 342.115662 210.103088 343.098236 88.170197 343.123505 60.270195 344.099823 24.095737 351.094147 23.388536 352.092285 37.278595 359.120575 69.024284 360.115265 19.699957 361.10849 56.251896 362.086456 74.957199 362.121063 1580.665894 363.107758 94.887283 363.130463 38.787643 365.107513 42.430065 369.09848 132.446198 369.102814 77.215134 370.109711 3704.698486 370.136963 37.800144 370.169556 20.698925 373.086426 59.496769 373.091095 121.538834 374.095734 34.876118 375.091431 77.107254 387.111481 86.763763 389.057526 25.466217 389.106873 133.467911 389.879639 50.560703 390.069061 39.578571 390.080322 18.63764 390.097687 76.910385 390.115875 27525.066406 390.13092 26.744211 390.140778 105.510414 390.368805 25.08946 391.093048 23.659496 391.455627 18.819918 392.113586 112.373055 392.129028 148.969513 395.098938 29.170881 406.110382 972.505554 407.12793 28.939344 410.084747 78.136925 434.071472 276.026459 436.066284 88.017357 453.512482 24.288155 454.015106 18.763939 454.060089 69.991776 454.077606 11075.47168 454.09845 33.68224 454.106842 69.950325 454.114929 29.920738 455.104309 46.458347 456.073029 73.441711 456.089966 75.167572 479.183807 35.74789 543.119141 30.875589 543.141907 1743.276001 543.167236 18.894903 544.163025 21.692244 545.136475 39.413948 545.155518 30.581863 END IONS BEGIN IONS TITLE=CCMSLIB00016267852 PEPMASS=470.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SM-130686 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21 INCHI=InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30) INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267852 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267852 SCANS=3943 43.018093 66.722786 44.013367 368.083221 44.049984 1229.457275 45.034092 418.549561 56.049747 358.067444 58.065128 775.892578 58.070473 106.381561 70.065254 225.49295 72.081192 2244.567871 84.081444 270.115631 86.089066 73.887589 86.096504 16806.294922 86.107704 102.415001 87.093231 69.827324 99.103973 102.914375 100.112228 9314.501953 100.121201 140.95401 103.053764 233.667252 125.018944 365.563416 133.02774 59.308651 137.01651 122.425369 138.994751 971.596924 139.004288 37.294704 139.011444 67.539749 139.031158 983.442261 141.027161 166.067734 144.01355 16.938898 160.035965 71.129608 166.047668 50.219296 168.025986 145.531494 171.005615 607.633606 188.032913 136.91774 257.055267 398.093292 285.048187 634.089417 287.064087 71.779953 290.020172 111.62413 291.073395 114.70224 310.062225 95.418823 316.034973 35.139801 318.061523 648.905823 331.067413 60.029495 331.071991 76.078003 333.022522 198.711349 334.045868 107.430252 336.004089 211.038971 336.0401 213.537796 338.036987 41.838406 338.059143 137.451126 342.078491 37.287384 344.076355 323.260864 346.093597 109.472267 351.054016 176.31221 353.028839 3095.506104 353.068512 126.06517 354.022766 68.95314 354.05127 117.341576 355.023712 201.951065 361.076416 36.944244 362.086609 1375.192871 363.10849 46.146732 364.036652 198.876328 367.041138 132.894348 369.062042 424.726776 377.049774 534.783203 377.072083 43.032959 381.061005 2211.803711 397.038452 51.080238 397.05603 26375.240234 397.079498 273.019562 397.224152 17.43553 397.796082 10.657782 397.954926 14.775294 398.234375 33.8349 398.837097 38.51733 399.934204 13.475918 435.106018 175.746155 452.134155 767.190002 453.121674 39.517353 454.128784 206.433365 469.985504 13.068373 470.145233 12319.40332 471.119202 51.194702 472.143616 2648.94458 472.969391 29.144575 END IONS BEGIN IONS TITLE=CCMSLIB00016267853 PEPMASS=280.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prodipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1CCC(c2ccccc2)(c2ccccc2)CC1 INCHI=InChI=1S/C20H25N/c1-17(2)21-15-13-20(14-16-21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3 INCHIAUX=CFOOTBBXHJHHMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267853 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267853 SCANS=3944 39.023785 166.737213 41.026516 240.089615 41.039261 463.405426 42.03442 2544.468018 42.040562 61.825348 43.054844 561.643982 56.049648 2595.87207 56.054527 182.246323 65.03968 33.167751 68.048897 96.15329 72.080948 129.082932 77.038033 45.775936 79.054916 62.43195 82.065346 59.956924 84.082298 23.394754 91.054413 3159.152588 91.063271 53.40815 98.095573 144.166901 103.054787 893.454102 105.070488 930.018738 115.05452 636.49884 117.069466 333.711884 119.086388 15.245059 127.054337 117.648293 128.06189 262.657471 131.085297 884.819763 132.081024 99.34697 133.100922 191.852249 143.0858 322.06546 144.079681 65.433769 152.061981 79.170067 158.097748 96.618553 159.104401 263.824249 160.111816 1818.593506 165.066879 74.078011 166.080063 79.847198 167.084381 142.923935 181.098511 66.129967 186.129456 90.496368 195.118515 56.93594 201.152206 55.106537 202.158524 552.026794 238.137161 46.649826 238.159271 13086.610352 238.177933 132.286102 238.216385 24.389349 239.019348 13.369399 239.055679 24.012634 280.187439 55.289803 280.206207 17818.09375 280.22699 88.972946 281.199402 105.602257 282.141449 35.572041 END IONS BEGIN IONS TITLE=CCMSLIB00016267854 PEPMASS=499.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sograzepide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1 INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37) INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267854 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267854 SCANS=3945 27.041971 21.296759 57.069794 37.960064 80.048996 57.139965 149.072296 120.198242 167.073334 81.923691 195.090179 46.877029 207.092026 72.447624 223.089386 41.362099 224.101303 61.625523 224.107468 50.068504 252.101089 25.255602 253.104187 29.889975 305.179596 88.694038 306.154297 45.312077 306.160919 26.947517 334.173248 25.226645 351.181335 782.987122 351.189667 42.553387 377.159637 104.115707 END IONS BEGIN IONS TITLE=CCMSLIB00016267855 PEPMASS=483.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3229787 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNCC(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1 INCHI=InChI=1S/C25H24F6N2O/c1-2-3-12-32-15-23(34)18-13-21(16-4-8-19(9-5-16)24(26,27)28)33-22(14-18)17-6-10-20(11-7-17)25(29,30)31/h4-11,13-14,23,32,34H,2-3,12,15H2,1H3 INCHIAUX=PFEXDDSOJKRCPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267855 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267855 SCANS=3946 38.015484 122.281044 39.023956 332.470612 41.039062 621.8125 44.049973 1566.466675 57.070118 1522.014038 86.096458 1373.296997 141.069901 155.452316 171.042618 137.890228 197.051422 80.149071 238.083405 362.616974 325.106415 95.124176 372.082886 95.930717 382.100586 848.068176 389.106934 137.098083 392.087036 499.834137 394.102417 1640.77832 398.095245 830.92804 406.102173 128.211761 409.113007 11733.384766 423.128357 1710.391968 465.176727 11586.862305 483.184723 841.701965 END IONS BEGIN IONS TITLE=CCMSLIB00016267856 PEPMASS=490.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=400760-25-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(CCC(=O)c2ccc(OC(C)(C)C(=O)O)cc2)nc(-c2c(Cl)cc(Cl)cc2)o1 INCHI=InChI=1S/C25H25Cl2NO5/c1-14(2)22-20(28-23(32-22)18-10-7-16(26)13-19(18)27)11-12-21(29)15-5-8-17(9-6-15)33-25(3,4)24(30)31/h5-10,13-14H,11-12H2,1-4H3,(H,30,31) INCHIAUX=AHKBZTVLVLACNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267856 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267856 SCANS=3947 39.023369 265.624023 41.039387 498.438385 43.018375 912.694336 43.054638 1844.972046 55.018356 585.16925 55.054119 1176.402832 65.038918 1079.016113 67.054138 333.378204 69.034004 352.915619 69.070679 1536.820068 71.049225 1296.854736 73.065613 1280.626221 77.03936 63.488827 79.053802 364.720123 83.049576 112.977654 83.087662 81.067039 93.033737 2208.116699 93.070976 353.661987 95.04969 836.067688 97.065041 927.27948 99.043274 128.387711 103.054321 340.261444 105.070129 731.866333 107.048859 912.208313 107.954338 107.291611 111.044182 394.284912 111.080627 837.241333 113.058235 132.985474 115.054482 292.232391 117.071518 87.440224 119.050545 173.880447 120.045876 87.746368 121.028908 68132.804688 121.041664 1209.990845 121.066002 52.756989 121.090958 80.951401 121.795227 56.608379 122.075661 38.350838 123.04409 259.549164 131.048752 593.725098 133.065125 2540.095947 137.059738 50.436317 139.076431 197.433517 143.046951 343.722687 144.963181 64.488823 145.063583 144.007812 147.081238 616.837952 149.059052 1346.431152 158.978363 174.048599 159.068909 726.287109 159.079483 107.428497 160.051315 312.053619 161.060333 3368.11084 171.971222 1029.044067 172.077332 308.114532 172.088104 89.141899 172.95578 8033.094238 172.992569 238.579315 173.09668 193.127365 173.968292 297.143005 174.95311 1234.218506 177.055832 193.198318 178.057007 99.888268 184.981598 86.257538 186.091049 72.022346 187.113571 344.553558 189.980667 203.302231 191.071838 200.105026 198.993927 99.186592 199.00943 106.119553 199.100281 110.306145 207.064194 493.267365 213.023422 146.701675 214.098145 105.003906 214.12236 3148.388916 215.10611 2771.238281 233.095551 108.37709 233.117416 16915.705078 240.035217 343.489929 268.028473 6678.743652 270.025299 2062.159424 282.044067 325.743561 310.039429 5358.194824 310.060516 38.201122 312.036652 2108.483398 312.0513 54.720112 386.071564 720.354065 403.075592 2114.630859 403.397949 42.432407 404.080902 30065.3125 405.104797 182.977646 406.078857 9378.608398 406.266052 27.022346 490.119568 1305.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016267857 PEPMASS=421.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRIFENTANIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O INCHI=InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3 INCHIAUX=KKMGCTVJCQYQPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267857 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267857 SCANS=3948 37.007408 114.72831 39.023369 117.285919 41.039433 557.877686 42.034378 98.519203 55.054752 188.401154 56.049847 343.165039 69.070038 4250.876465 81.069633 304.924652 82.065849 240.384521 96.081009 382.056915 97.040894 101.115227 97.088425 515.138062 99.055122 3663.923584 111.104256 114.310097 113.070503 199.261749 124.056145 85.651489 124.111259 155.92601 125.071564 476.61026 138.092072 94.815071 139.086105 736.707581 139.121124 193.864883 165.101181 163.550491 167.117966 9011.069336 167.153748 53.94453 170.104736 640.264221 238.166458 3267.235596 239.147522 62.432442 350.187347 1560.087646 421.237152 484.97171 END IONS BEGIN IONS TITLE=CCMSLIB00016267858 PEPMASS=507.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ixabepilone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1 INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31) INCHIAUX=FABUFPQFXZVHFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267858 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267858 SCANS=3949 39.024273 126.071724 41.039513 291.435669 43.018723 616.159119 43.054749 604.506042 45.033405 104.871544 55.01815 195.945999 55.054577 934.409424 57.033863 597.895264 67.054893 788.459351 69.033791 311.878326 69.070412 1860.909912 71.049469 718.950073 71.053703 96.097069 72.081139 152.761414 77.03759 109.365845 79.054169 626.805176 81.069916 2009.414551 81.079842 49.483452 83.048645 157.657516 83.085495 769.867249 85.063614 74.311188 85.102135 59.066906 87.007759 133.362671 87.08194 135.407059 88.039452 2192.898438 91.054398 313.099701 93.070107 1325.498901 94.064751 231.002213 95.050079 136.547165 95.085968 1875.666626 97.011742 157.833618 97.06559 342.260742 97.1017 520.444336 99.024963 111.363998 99.044891 161.542908 99.081131 698.89325 105.06958 247.86734 107.086311 1374.341309 108.081573 252.025192 109.064468 139.032028 109.101402 1098.823975 111.025055 315.789246 111.080681 1550.287598 111.085686 83.231613 112.021767 1017.671021 112.075493 984.848022 113.060028 1126.702759 114.033958 62.689907 114.091919 535.893616 119.085449 428.803192 121.10125 424.103027 123.027031 382.276459 123.04187 70.069756 123.081429 200.738937 125.042519 281.127106 125.095879 705.297058 126.037369 2423.880371 129.089035 120.597717 131.088379 183.831268 135.080933 240.166504 135.116745 323.987152 137.043091 125.631241 137.096268 205.255768 137.132004 179.386734 139.113007 183.673447 140.052185 345.532166 140.070511 543.809265 144.088226 86.477768 145.101608 82.787071 149.095261 78.43425 149.13356 244.300385 150.038498 328.045563 152.052307 816.913635 153.067413 71.170441 153.089111 190.473969 153.128082 134.309464 155.105835 97.178261 157.102509 122.529205 158.081177 91.759811 164.052872 1969.202148 165.128662 191.187103 166.068771 2022.676147 167.064346 2963.508301 168.04892 128.754761 171.1017 354.473206 178.065903 544.14386 192.083206 390.634308 193.042664 263.721039 194.099197 1068.691284 202.075211 92.463715 204.085129 258.898865 209.155762 82.787529 216.086075 125.331718 220.114227 68.274048 230.097916 116.589928 237.06073 82.979507 237.069138 1035.096924 244.11673 273.473969 248.111374 101.059662 261.150177 50.917786 262.126526 102.736984 273.150543 58.450798 278.157104 58.266273 284.147156 373.135345 302.157349 1094.010498 304.177185 198.479599 314.161499 50.543682 314.194397 399.441223 319.180725 237.474121 320.168182 4162.167969 320.187164 136.683517 330.182373 421.164307 330.191925 171.634995 332.204468 2023.214111 337.159454 290.729828 358.185394 261.166199 366.23175 49.300266 384.238068 316.205475 386.225952 56.818504 401.263 150.363007 402.245514 2871.157959 420.256927 742.738953 428.261719 381.681122 430.242737 49.410927 471.26947 335.470184 489.27829 694.30072 507.290161 2212.336182 END IONS BEGIN IONS TITLE=CCMSLIB00016267859 PEPMASS=488.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dasatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267859 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267859 SCANS=3950 44.049843 954.248108 45.034569 262.287994 58.066315 219.435135 70.065514 1944.126465 82.06546 215.904007 84.997856 150.774277 88.07547 1222.366821 93.044968 194.916153 98.005424 106.481033 100.075668 129.00499 101.016762 243.32132 108.068741 95.992035 109.062569 212.882401 109.076256 212.243546 114.091255 1357.668457 114.099152 75.526932 120.056946 269.487091 125.01722 261.193878 126.012314 89.992035 126.995888 290.628998 129.102509 190.303497 134.070862 421.642639 134.082108 142.257599 135.078491 500.402863 150.013 208.555008 152.028183 344.588776 161.082108 627.423401 174.089279 84.267448 175.087341 80.037933 176.026886 135.640747 176.093353 263.708649 178.042252 216.273529 187.09996 106.740517 193.052261 474.292847 206.050247 128.596741 232.064651 1445.079102 232.084641 46.504929 234.081711 266.780029 248.151016 94.878227 258.078033 106.854324 280.120209 114.960175 286.078857 216.720398 317.027832 108.061836 319.134308 2734.248535 347.129608 867.268188 360.067139 382.153412 375.07782 176.620636 386.080139 72.091805 387.082733 136.612015 401.094696 18664.318359 402.50351 22.702579 427.111023 2643.981689 429.124786 306.430084 431.115845 67.343323 444.135162 114.938164 486.148071 47.962063 488.16394 8942.479492 488.193939 184.085724 END IONS BEGIN IONS TITLE=CCMSLIB00016267860 PEPMASS=319.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VSN-16 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1 INCHI=InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23) INCHIAUX=SVYRYFAUQHVGAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267860 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267860 SCANS=3951 42.034573 131.839203 44.049831 1675.423218 46.065533 1457.683594 55.020103 120.285309 55.042404 49.823494 56.012489 212.403381 58.065517 866.530579 65.038963 272.688843 67.054253 563.831604 70.064926 168.936508 72.044678 16363.207031 73.042007 124.976128 74.060303 105.256615 79.054413 72.948357 87.068039 1462.269897 87.07814 75.930252 90.046188 192.99791 91.054199 5246.008301 91.060883 113.501404 103.054512 174.518326 105.03315 237.860275 105.06974 169.167801 109.088814 82.041138 115.054016 1650.541626 116.05027 500.205719 117.070244 961.132935 118.043106 64.384056 119.048943 4558.761719 119.060249 282.587463 127.054237 1218.917236 127.061768 45.011829 128.062256 4652.893555 131.049759 223.582092 131.086044 333.525238 133.457428 13.824986 141.068558 181.846405 142.081375 89.142387 143.049286 897.33075 143.057617 66.198975 143.085724 1880.870117 145.064606 296.821106 145.100906 1604.622559 147.080872 88.608833 152.064117 347.509521 153.070084 971.425293 155.048386 660.693909 155.063171 147.667953 155.085953 1764.921875 157.064529 484.976868 162.091187 1233.598022 169.064606 80.818398 171.080643 2850.338867 173.095032 1102.045166 174.102142 115.208717 178.089478 69.802757 181.064301 151.81752 183.081085 33.96426 187.101608 171.827408 188.106644 471.983795 190.122406 255.44046 198.093018 404.597168 199.075348 6029.639648 200.105637 368.762177 200.79335 30.150496 202.121414 260.809845 216.137772 1323.351196 228.136841 122.743073 243.149918 1233.769775 244.132599 3517.63916 256.13446 909.387756 262.142487 415.193268 301.181915 75.469162 301.191101 808.188171 END IONS BEGIN IONS TITLE=CCMSLIB00016267861 PEPMASS=558.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3207 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2 INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40) INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267861 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267861 SCANS=3952 39.024757 69.847092 65.038361 119.921997 67.054947 489.59024 69.071312 120.130806 79.054413 108.235329 81.070099 294.197632 82.064461 130.79126 84.081558 623.454285 95.060379 26.613628 95.086983 53.318222 96.080956 1330.083496 98.096428 294.960541 107.072166 179.029541 108.069046 128.102921 110.096725 743.053589 110.102028 70.996788 111.089561 100.398048 111.093803 144.421707 122.095535 167.105774 123.092041 1586.814697 127.035782 339.876648 135.091858 445.863159 136.057083 87.740234 141.050583 223.741745 148.052704 40.470341 153.050446 213.512634 154.046936 279.879639 156.061737 508.607819 166.04657 161.481766 168.06218 464.982056 177.054611 68.064674 183.072266 108.703278 222.102234 75.158768 222.108566 2125.383789 234.108673 645.628784 251.119949 87.204002 251.135361 25487.787109 251.152298 79.196434 251.837646 20.039764 252.113541 104.24025 252.45369 11.892653 252.741302 21.230677 263.135284 24913.357422 263.148041 27.980057 263.153656 93.384903 263.168854 10.187317 263.176941 14.402056 265.15213 48.124084 279.130371 1227.719727 279.138153 143.889847 307.095795 78.804031 307.113983 54.486412 307.125488 8084.915039 307.135071 15.643942 307.154388 44.578609 308.115784 29.163498 308.140625 19.043839 308.449463 21.430332 375.177124 84.032211 376.183472 106.295212 530.238953 362.663147 531.236511 31.944731 END IONS BEGIN IONS TITLE=CCMSLIB00016267862 PEPMASS=482.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TALAMPICILLIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21 INCHI=InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28) INCHIAUX=SOROUYSPFADXSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267862 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267862 SCANS=3953 69.045891 215.719116 77.038895 600.770935 79.054497 659.553589 94.065834 120.310608 105.033279 1174.758423 106.065552 4816.902832 106.077087 35.9021 106.15416 39.663757 106.568451 63.493591 114.001892 307.638672 114.038033 305.690796 118.06562 662.375671 119.049736 166.187622 128.052094 104.885193 132.044342 624.101013 133.02832 13342.331055 133.040039 287.374695 134.061783 181.766296 135.644119 17.0979 142.054459 71.582764 147.062027 180.161438 164.053116 119.983093 171.055374 85.280884 174.05719 569.702759 192.052399 165.468506 202.098099 213.038452 203.028748 80.859558 238.086563 85.140442 303.078491 76.617126 END IONS BEGIN IONS TITLE=CCMSLIB00016267863 PEPMASS=471.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bazedoxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267863 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267863 SCANS=3954 39.024277 86.450897 41.040352 77.510727 42.034355 142.278992 44.049984 1769.282471 53.039516 21.55694 55.043152 24.109529 55.054665 5522.562988 55.06284 21.469017 55.858429 16.607906 56.049702 2210.161621 57.057728 4141.842773 57.065659 36.563381 57.070541 45.895939 57.843922 13.996345 58.065376 2568.265625 58.070076 26.707073 65.039131 34.706245 67.05439 106.944412 68.061996 68.869263 69.07016 78.988197 70.065483 9405.365234 70.071411 76.482338 70.075333 39.92828 70.501297 21.920748 70.770378 11.118832 71.073196 67.17263 72.081009 3869.82666 72.087128 71.381195 79.054413 36.090736 81.069733 121.921295 82.06459 96.322197 83.072762 80.684662 83.085609 780.781433 84.080887 1748.970459 84.710213 16.524504 85.595093 17.042603 89.039848 84.536469 90.043747 27.279404 91.054268 138.476288 96.081421 36.573486 97.088844 44.34906 98.089005 41.412708 98.096458 2598.665771 98.104591 40.605682 99.104347 5722.759766 99.111305 61.003963 99.117279 24.555813 100.111961 455.456116 105.069382 36.246075 107.04937 901.821106 109.100723 21.994137 110.096703 25.477026 112.112038 490.023529 115.055656 16.986727 125.990196 15.640356 126.098228 25.110399 126.127701 22811.96875 126.13797 45.271988 126.142197 133.833908 126.94693 10.070154 127.049728 10.740727 127.060928 12.757136 127.11203 14.77874 131.050568 38.199642 133.06514 837.794922 146.06076 78.53791 162.090683 22.949312 210.091354 46.361446 220.078964 32.197441 232.16983 299.15686 235.098221 43.983582 237.07933 88.37722 238.085571 228.973434 239.085205 38.848038 239.093414 1434.389404 239.113968 10.125887 240.08844 27.920898 240.094025 47.381096 252.094208 17.813696 252.102371 1052.765381 253.098434 21.94409 266.116608 50.632103 328.137054 55.61565 337.188873 15.54823 344.125 21.88232 345.13562 1100.505005 346.146118 41.63464 365.20755 11.067244 365.223511 177.619995 372.16333 16.234871 453.256592 29.421518 471.066498 12.886302 471.235168 27.417757 471.244354 98.379906 471.26416 20891.613281 471.289764 135.401627 471.306641 15.402168 471.331818 12.154423 471.414246 13.187904 471.457153 17.328049 472.300751 31.782434 473.518768 13.791619 473.539276 16.172951 473.696198 13.544357 END IONS BEGIN IONS TITLE=CCMSLIB00016267864 PEPMASS=492.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide [CCS=214.441]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33) INCHIAUX=OJPLJFIFUQPSJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267864 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267864 SCANS=3955 491.311646 25.139074 492.132019 4258.232422 492.16098 80.128082 494.134338 89.724968 END IONS BEGIN IONS TITLE=CCMSLIB00016267865 PEPMASS=470.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide [CCS=208.538]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21 INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33) INCHIAUX=OJPLJFIFUQPSJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267865 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267865 SCANS=3956 39.024178 143.566345 41.038445 213.819366 69.033546 759.651184 71.075073 102.706924 152.06221 248.074951 176.013062 91.317917 179.94931 44.467991 180.054062 121.764748 180.069565 52.797649 180.080673 52641.367188 180.096207 441.58902 180.107117 16.817392 180.814026 27.435698 181.334656 15.143849 190.064728 7614.052734 190.077713 224.13385 206.084488 86.995789 207.091873 2826.102051 208.075806 3982.347412 218.059677 6696.23584 220.11409 40.576256 225.102158 1428.378662 246.054794 270.553162 251.081482 3834.687744 265.131653 334.540527 275.118134 161.552917 293.120148 116.97628 293.128937 1192.932495 321.122589 764.067627 470.152191 315.794495 END IONS BEGIN IONS TITLE=CCMSLIB00016267866 PEPMASS=523.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ticagrelor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCSc1nc(NC2CC2c2cc(F)c(F)cc2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1 INCHI=InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28) INCHIAUX=OEKWJQXRCDYSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267866 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267866 SCANS=3957 41.039062 205.219391 43.018845 436.58606 43.054893 193.143326 44.050198 280.46463 45.033897 944.349609 53.039314 464.15097 56.049271 165.021057 57.033916 602.8349 59.990841 238.319 67.029358 498.684113 69.034073 836.091614 71.012833 386.833679 71.04998 435.231354 73.028809 1985.635376 77.016754 150.493652 78.033699 170.228256 80.050148 151.034393 81.033714 1426.127563 82.065079 214.122681 83.049286 192.878891 87.043213 243.874908 89.022896 569.040771 92.049843 145.556244 93.044151 115.974525 96.044174 705.269592 96.05616 142.552917 97.028854 525.640259 98.004799 69.997757 98.060379 212.518967 99.044289 1473.416992 105.04615 142.862274 107.060944 286.885834 109.050827 63.452793 113.059059 169.764572 117.05545 186.992065 119.062248 295.204529 120.055992 333.901367 121.041809 145.80751 125.060104 280.085785 126.012741 179.805252 127.035393 7245.263184 128.028702 161.303421 132.057739 113.167015 133.045044 4940.664551 137.017776 141.477554 138.010681 172.955475 139.035141 134.379364 140.014954 272.717102 141.023376 448.984863 141.052948 185.781097 143.036911 173.659622 146.071136 126.699341 151.007401 288.121643 151.035217 1531.48938 153.022949 440.353333 153.050919 11049.363281 153.062469 210.827042 155.041672 128.392044 162.064774 154.239639 166.031143 303.297058 168.022736 150.173737 168.061127 1004.364258 170.078125 179.958572 173.068985 72.07209 179.054581 109.045586 183.071594 150.273956 190.041351 97.694244 192.061798 207.014542 193.055069 351.377319 195.069824 282.458801 197.086411 131.934738 207.074203 181.812973 208.077911 249.834518 209.049728 139.138458 210.016571 195.540604 210.070648 88.434044 217.054153 482.528625 219.071564 445.392944 223.103287 198.332962 232.068054 155.721207 233.048965 514.795593 234.084137 478.647034 235.101425 233.196945 242.054581 142.864563 245.089233 184.311874 249.027649 104.403389 251.062988 130.157196 251.096313 135.380585 253.056183 160.001068 259.077759 310.151398 259.102539 76.342682 265.113037 132.24118 275.096558 541.696167 276.040924 541.22467 287.096466 135.654221 291.04895 132.01297 293.066711 2076.710693 293.106873 205.917252 295.082123 887.991577 300.087891 141.077271 307.12088 167.737122 308.106049 160.871017 314.109009 199.857727 318.088287 248.824844 319.083618 405.590637 320.100464 238.117798 321.073669 89.84922 321.096252 437.297119 321.101074 140.915207 325.096893 155.464401 329.065918 144.891953 330.053558 154.204636 331.081177 202.733276 333.096283 170.794998 335.075989 393.394836 335.113098 2615.982178 337.093109 163.088013 337.104462 142.611359 337.128845 1113.859253 342.128204 76.210464 345.097565 660.059875 347.078461 263.843872 353.127441 153.380905 355.078217 182.581146 355.144989 546.315796 361.13028 373.824554 363.119843 1707.536987 363.144165 1362.800415 373.09201 1548.942993 373.131256 236.055237 377.12619 586.151733 377.159271 360.158783 379.143585 238.589005 387.146057 482.409027 389.125488 609.374451 391.103058 688.029053 391.141357 584.233459 397.131195 151.199493 405.154114 261.295746 407.134277 302.334625 415.138397 1782.494019 433.148315 564.106812 435.130341 955.107422 435.168762 163.752869 453.140228 1760.000366 461.155396 332.21936 477.175812 366.740692 495.187653 3209.133301 523.193481 6288.209473 524.177795 125.672623 END IONS BEGIN IONS TITLE=CCMSLIB00016267867 PEPMASS=385.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGP 20376 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(N=C(S)SCCC(=O)O)cc2sc(C(C)(C)C)nc2c1 INCHI=InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20) INCHIAUX=SGSGNVTYYAWSKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267867 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267867 SCANS=3958 57.070831 555.501831 150.004654 90.521088 165.021561 176.826309 207.975327 521.411255 222.999527 1132.74939 237.105881 294.130402 245.073715 67.74794 249.012985 228.170685 263.028717 220.644363 264.028656 108.138634 264.038635 4907.422363 264.051605 65.387947 279.062042 25969.658203 279.083466 237.414764 313.056366 64.589592 END IONS BEGIN IONS TITLE=CCMSLIB00016267868 PEPMASS=489.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Anti-inflammatory agent 2 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1 INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29) INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267868 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267868 SCANS=3959 38.964523 54.0 43.019444 222.0 46.06538 159.0 69.070175 102.0 83.098679 11.0 134.091202 66.0 135.117081 124.0 142.065094 298.0 142.072418 111.0 175.11554 69.0 203.104843 66.0 207.132523 222.0 244.058517 34.0 248.104004 95.0 253.116425 54.0 269.172852 58.0 333.227356 96.0 344.202332 50.0 359.262054 140.0 381.199493 121.0 394.168671 171.0 394.187378 129.0 395.20459 82.0 425.299713 78.0 430.220947 90.0 430.256775 67.0 431.277069 47.0 445.29364 47.0 487.307373 33.0 489.171844 162.0 489.187683 102.0 489.306458 100.0 489.341583 458.784546 489.970245 92.0 490.283173 82.0 491.302643 12.0 491.330505 80.0 491.358368 67.0 862.436401 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267869 PEPMASS=467.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Anti-inflammatory agent 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1 INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29) INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267869 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267869 SCANS=3960 43.01804 60.077419 67.054008 267.744995 77.037697 151.951904 81.069984 335.586334 93.069115 85.457008 95.085548 188.446426 101.036797 93.520485 102.048515 53.539814 107.049515 609.546387 108.05275 88.154556 109.10128 212.387695 111.081078 38.127499 115.054298 7538.543945 115.062935 200.400253 116.049706 1915.023926 119.04641 85.396843 119.051399 140.648041 122.057411 38.581226 123.078461 52.487 128.049377 1007.52179 130.064529 360.966827 131.068222 62.575279 140.049622 1734.067627 142.006912 12.398693 142.023209 55.168976 142.06514 53506.042969 142.080643 377.829529 142.553284 43.312244 142.661514 29.946564 142.947464 16.86471 142.958542 38.0219 142.987442 73.101929 143.023987 72.250435 143.03186 77.004524 143.04071 13.054443 143.048447 90.078568 143.061371 79.17852 143.073334 168599.671875 143.087341 4829.58252 143.187729 21.72086 143.211029 13.101274 143.230484 50.591606 143.271179 30.838089 143.328125 27.134937 143.411942 37.168575 143.420517 309.143677 143.42807 362.68396 143.436676 26.140926 143.649292 20.122099 143.726471 12.337665 143.816208 20.224163 143.85405 14.877111 143.894516 17.042374 143.914078 41.768307 143.932053 64.966026 143.939819 15.550156 143.968002 11.698478 143.985092 41.649876 143.995087 20.559483 144.019028 12.608681 144.14801 30.813204 144.163651 21.799362 144.177139 31.366058 144.229309 41.984245 144.274384 19.703747 144.319534 33.627357 144.429108 24.614716 144.599045 19.808334 144.626694 14.212491 144.748154 18.832054 144.91655 23.964211 145.00592 11.898921 145.104706 41.445282 145.47345 17.501154 145.481018 30.155739 160.07576 1932.930542 167.073303 80.777283 201.12677 88.492241 218.096863 332.052307 235.099457 789.626587 236.103745 342.049652 236.112 394.814148 237.069809 40.519386 246.089432 100.827759 248.106659 22502.048828 248.123886 46.216183 248.416351 16.484627 248.537125 16.044132 248.615829 12.420285 250.118591 87.386391 262.119354 105.183868 262.12677 211.814819 263.12854 94.202835 274.108429 133.80687 275.091492 113.415779 275.121643 11.100702 291.114441 893.801453 344.141907 35.584171 344.201355 18280.011719 344.220306 162.350952 345.374695 31.789486 371.212036 1771.268921 372.195343 4674.328125 389.223083 2766.133545 390.206726 473.81311 391.21228 78.264038 467.199677 20766.052734 467.224213 104.561081 468.502258 28.129871 468.986908 17.777987 469.190948 303.208588 END IONS BEGIN IONS TITLE=CCMSLIB00016267870 PEPMASS=337.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dicumarol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267870 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267870 SCANS=3961 68.997032 573.140625 77.039368 714.069763 79.055405 919.227905 91.054657 389.147919 93.032867 80.708611 95.048943 417.611023 103.053848 109.635597 107.04937 1718.652954 121.028801 2851.453369 121.039635 189.601471 163.039673 8655.140625 163.0513 52.746418 163.059921 47.061279 175.03923 1626.903442 END IONS BEGIN IONS TITLE=CCMSLIB00016267871 PEPMASS=535.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GV150013 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40) INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267871 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267871 SCANS=3962 39.023338 188.793121 55.056301 86.788017 67.054008 1070.974487 69.070061 267.388916 77.038597 204.101059 79.055077 437.989136 81.070419 1566.267456 91.054031 232.828171 93.069908 2462.576416 94.065704 191.308594 95.085663 404.874084 105.069817 116.065666 107.085976 1957.336792 121.101402 1170.369141 131.060089 75.30793 135.11882 390.590302 149.132919 7962.552246 149.143005 299.130219 223.087021 892.804871 250.094193 373.51181 370.228088 111.969719 371.211212 3088.232178 398.222961 4359.717773 399.206299 1095.376709 416.205994 119.803436 416.232758 14568.338867 443.214722 76.651581 END IONS BEGIN IONS TITLE=CCMSLIB00016267872 PEPMASS=412.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Balicatib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1 INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29) INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267872 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267872 SCANS=3963 41.038441 194.840744 42.033649 130.870972 43.053989 265.09317 43.411057 17.857376 44.049862 2326.697266 44.480705 20.558632 53.040852 106.892616 55.054317 794.173584 56.013054 147.345886 56.049435 462.385864 56.061253 79.227165 58.065033 491.753174 67.054695 164.135223 70.06472 1004.107544 77.038101 150.051743 79.053551 391.076172 81.036888 56.202805 81.069748 4750.382324 81.0839 94.324211 83.023773 501.785461 83.085449 995.518311 84.08165 477.405853 86.096291 11698.358398 86.108376 106.345734 91.053894 458.338257 93.070915 155.1651 94.068169 137.837311 95.084175 112.53698 97.076744 124.970177 98.096352 2740.965332 98.106026 58.221165 99.091339 119.831497 100.112297 766.774597 103.053261 37.709431 104.050049 97.235771 105.033279 1100.283569 107.051903 52.985001 109.064613 844.383728 110.09584 847.522339 112.112328 312.289673 113.107231 911.351318 117.057297 198.495758 118.040855 149.472229 118.065506 904.240051 119.048439 59.987709 119.081947 79.532936 120.043449 91.10434 120.080383 3618.48584 120.097694 29.15374 124.076675 344.473541 126.113808 50.313812 127.119743 64.913017 130.029984 85.694153 130.477829 30.444735 131.074585 76.765274 132.043335 518.510071 132.079849 351.621979 134.058929 42.794823 134.097473 55.818958 138.090927 853.585754 139.123459 90.448776 146.05986 5842.690918 146.070938 52.895802 146.07663 38.571468 146.097137 156.891586 147.053665 112.758896 147.090378 220.795807 148.076675 55.551403 149.069016 71.040543 159.089798 54.460316 160.101135 88.337463 161.107849 95.855728 163.087051 928.332581 163.121353 297.115509 163.128448 53.372787 165.102203 1357.680054 174.115173 253.220963 180.112228 189.723633 187.086685 138.50264 187.094162 55.999573 189.102722 2632.902832 189.191864 18.140083 203.155792 167.18721 205.170059 2415.796875 227.117462 76.710419 229.134903 214.178421 229.140015 79.464149 231.149567 14995.491211 231.164703 158.902542 231.821213 22.3248 232.108459 13.997032 232.167526 40.602806 232.437607 32.557106 232.635178 17.742811 243.151154 363.479095 247.145401 38.813751 248.174561 1976.337646 248.186569 245.972488 249.151276 90.687866 249.160797 676.136169 258.161835 364.524597 286.192474 54.219944 287.186981 492.840881 326.220245 126.305542 327.18045 721.613464 328.238708 5375.515137 328.261719 72.737244 339.181366 405.348938 341.200317 26.106277 356.230133 84.763206 367.192291 37.145573 367.201996 81.155106 368.20755 78.65464 370.222443 154.2771 395.265106 49.263565 410.255127 962.548096 410.870148 28.882587 411.274292 54.37307 412.270691 32031.990234 412.294189 175.036102 414.050171 25.434101 414.111023 39.040096 414.481873 22.404097 END IONS BEGIN IONS TITLE=CCMSLIB00016267873 PEPMASS=683.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PH-399733 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14 INCHI=InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3 INCHIAUX=XLTANAWLDBYGFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267873 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267873 SCANS=3964 56.049152 57.106392 75.043571 305.483124 85.064835 73.895561 108.080688 572.916199 108.702614 12.799576 114.08873 41.289452 122.097107 474.701752 134.095657 50.477497 136.075012 64.788002 138.09166 110.63533 141.073257 52.215244 148.078064 22.255245 148.111069 36.228706 154.122437 136.004196 157.098694 27.119308 166.086014 44.684052 188.069748 468.494873 191.086853 65.810677 193.100891 48.78722 204.133163 43.904968 216.066574 1781.687744 219.118439 81.080589 226.123367 19.609133 251.14151 48.600712 601.285461 56.838993 619.303711 62.743942 651.318909 187.557236 653.847168 33.805477 683.353333 5327.869629 684.949219 14.469868 686.300903 23.795229 686.493408 16.093813 END IONS BEGIN IONS TITLE=CCMSLIB00016267874 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cetirizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) INCHIAUX=ZKLPARSLTMPFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267874 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267874 SCANS=3965 52.753201 31.590988 56.050011 129.78627 84.068115 286.808472 86.061699 47.17635 111.093575 46.735241 165.033524 40.035675 165.056946 46.047321 165.069733 13854.930664 165.078049 133.432159 166.067261 163.363098 166.077499 31140.378906 166.093002 281.160278 166.139053 20.856236 166.146088 10.573737 166.228729 44.803051 166.265747 44.747414 166.451248 29.744202 167.011063 28.197023 167.059433 26.366823 167.246765 19.046225 167.322937 15.034347 167.331085 19.526993 167.504196 21.848152 167.516159 12.014808 168.185486 19.037046 168.974167 24.106379 183.080917 337.099091 187.107178 280.719727 193.076492 437.210571 199.033096 71.91008 200.031784 71.209938 200.914627 10.558677 200.983643 81.338211 200.996185 35.604855 201.008942 73.974052 201.046539 43910.292969 201.056198 54.697212 201.064957 292.858154 201.458191 28.70665 201.467102 32.407383 201.618729 11.198195 201.627655 10.284564 201.97464 21.084715 202.227417 19.60944 202.243637 22.220467 202.297256 11.710661 202.587646 19.205441 203.363922 16.024637 END IONS BEGIN IONS TITLE=CCMSLIB00016267875 PEPMASS=378.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL324312 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C17H16ClN3O3S/c1-2-24-14-7-3-12(4-8-14)16-17(18)20-11-21(16)13-5-9-15(10-6-13)25(19,22)23/h3-11H,2H2,1H3,(H2,19,22,23) INCHIAUX=SWGSPVCVQPOXFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267875 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267875 SCANS=3966 63.984985 267.991272 65.038315 98.934174 75.022499 865.338806 77.038475 332.75116 89.038704 148.759476 103.042542 159.476273 104.049255 435.485748 105.032211 275.063293 105.043816 11.59111 106.045128 68.476547 107.012772 46.037666 107.049675 777.532898 108.044189 125.721092 109.027924 78.369652 113.015137 61.99593 116.048927 320.671143 118.041039 48.565311 124.007484 266.846924 126.004097 69.986763 132.044937 510.822205 133.051834 1244.741455 135.080063 115.691994 138.984879 477.716034 140.02565 4379.108887 140.045013 111.423645 141.009918 3855.634766 142.023972 610.331299 143.007462 554.089539 161.084122 63.61322 167.011505 153.765808 167.073868 50.253132 169.04277 310.690643 174.023438 50.31012 177.056747 64.530945 180.081406 162.349289 183.0224 526.82605 195.067596 128.905411 203.987854 1527.285156 204.068863 117.445412 204.985138 28.306824 205.076202 333.203339 234.078796 169.60643 241.051849 60.135582 242.059311 210.174942 259.054749 88.266861 262.113281 84.324135 269.046082 126.983505 270.055511 951.151489 275.049042 195.761673 283.060394 94.152489 285.067017 40.544151 286.045441 51.543243 297.082306 44.359035 298.079498 44.628689 298.086426 401.897278 303.079376 343.726227 314.059814 151.59819 315.069092 713.539062 315.084717 159.606918 320.019836 79.634254 320.030334 89.83519 321.035431 580.381714 333.202148 46.901844 342.089783 148.975998 343.087402 62.327007 343.098358 396.188232 349.012054 58.520927 349.027679 1838.55603 350.035614 4905.452148 351.025696 336.735535 351.055206 118.101746 378.067139 18556.830078 379.2211 11.602472 379.759583 12.183443 380.011719 31.050922 380.091095 44.533752 END IONS BEGIN IONS TITLE=CCMSLIB00016267876 PEPMASS=366.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefroxadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1 INCHI=InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23) INCHIAUX=RDMOROXKXONCAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267876 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267876 SCANS=3967 55.017761 121.998169 70.029457 264.109833 86.005684 57.963848 86.059998 96.453766 91.054123 5508.77002 93.06958 413.84787 97.052689 206.911118 98.004684 322.481171 98.023346 566.959045 101.004829 94.118912 106.065338 186.772125 108.080505 2273.864502 119.04847 1154.780273 120.080841 207.261673 128.016953 1985.80188 128.998322 49.718643 130.031769 431.231293 130.065491 357.965973 136.07547 229.325027 140.016708 94.076813 142.031372 245.942612 148.077362 69.134857 156.010834 157.406296 174.023285 562.61145 176.070618 1764.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016267877 PEPMASS=328.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opc 15161 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-] INCHI=InChI=1S/C18H21N3O3/c1-11(2)8-16-17(22)20-15(18(24-3)21(16)23)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22) INCHIAUX=AFTLYEDBVFGRNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267877 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267877 SCANS=3968 54.033916 192.854935 110.049515 89.439713 117.056534 1690.759277 130.064865 757.050659 155.061096 93.626862 179.08165 722.22406 194.108765 88.16552 240.113449 338.203552 253.083954 97.116051 254.090927 457.185974 268.107391 822.236633 296.140411 298.088715 END IONS BEGIN IONS TITLE=CCMSLIB00016267878 PEPMASS=620.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1187427 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1 INCHI=InChI=1S/C28H33N3O9S2/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31) INCHIAUX=PQCIYLDSCOZTFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267878 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267878 SCANS=3969 42.033436 61.753948 57.072071 229.69873 78.033623 54.33062 81.368706 25.380432 105.045059 123.743057 106.026764 157.08728 117.020401 147.987152 121.036026 95.742035 121.040527 92.94651 130.041107 40.98526 133.038116 346.145111 135.055481 73.416321 142.043289 50.490974 147.05571 532.464722 148.076019 98.914444 149.032806 411.434418 151.05101 85.122925 153.069992 153.199982 162.06163 57.912693 162.067154 94.431114 165.069977 419.912018 166.077606 572.795288 168.093231 34.163589 178.080048 19.002071 179.087814 88.641891 180.053757 87.636879 180.093063 753.734863 181.065552 442.786102 190.075058 145.192154 194.07399 208.494522 195.08017 492.485443 195.092316 25.685637 196.088394 2273.811768 196.093903 54.199883 197.003769 48.330921 207.081299 352.974487 208.088425 3065.0354 214.028748 51.89904 224.080536 35.129761 224.109772 105.775078 236.083069 324.749634 254.088928 104.205956 254.094162 328.718567 259.075928 44.627274 261.05661 25.05946 262.06076 49.379238 274.067017 652.16449 275.072693 4570.560547 275.095642 35.094425 276.078888 494.100494 276.441711 23.871164 286.065857 63.521648 286.089935 438.468689 286.094177 15.071712 287.05426 164.20903 287.073486 10756.613281 287.087494 34.522671 289.069214 163.667252 289.086761 66.98922 292.100037 138.163406 302.07309 26.135464 302.083862 3400.011719 303.082947 32.969334 304.076752 49.400921 304.09967 8470.399414 304.120697 89.284149 305.081543 83.683403 305.088562 70.058632 306.112671 12.484518 306.118835 21.481079 306.576904 28.41646 311.093414 39.740665 315.067139 291.410797 328.119049 55.167099 332.094086 142.051331 333.078705 2239.731934 340.11911 85.169563 342.124878 31.185061 350.098267 59.705116 350.106567 449.558258 354.038208 106.050095 354.052612 117.694649 365.083282 43.334713 366.04184 156.248703 368.112579 24.211767 385.042206 43.575062 389.141846 594.776917 390.080902 188.299133 390.134491 44.750298 391.12738 33.912037 392.084839 191.978287 406.101105 37.093204 406.167999 501.399811 407.104919 195.167908 420.141785 65.278198 421.115051 126.735443 436.131561 327.028564 442.189301 35.069805 450.092621 63.816242 450.105804 65.822174 471.066711 150.185303 485.079987 22.197323 486.069519 136.912384 488.082275 57.864429 488.091553 148.443573 488.10202 181.544312 490.10257 47.958076 500.094452 3748.499023 501.106232 35.974087 502.086731 94.891579 511.061707 689.588745 512.071228 46.490837 518.104675 31.409803 528.081543 12.046258 529.067932 45.407997 529.090027 36.327942 546.104675 364.985779 547.10022 29.476086 548.091553 93.386803 564.110413 29.565779 564.116272 60.482731 602.159729 194.254028 620.170959 1425.865479 END IONS BEGIN IONS TITLE=CCMSLIB00016267879 PEPMASS=297.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BATELAPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn2C(N3CCN(C)CC3)=Nc3ccccc3Cc2n1 INCHI=InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3 INCHIAUX=PUHMYHQVPODHCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267879 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267879 SCANS=3970 39.024467 322.625214 41.040047 184.351669 42.0354 8339.876953 42.040802 144.864105 43.043526 273.587677 44.051331 2437.711914 51.024021 198.699295 53.040192 195.079422 54.035118 402.755341 55.030415 623.659424 55.05547 435.458923 56.050526 11770.350586 57.045753 5778.529297 57.058247 432.694672 58.066097 5034.503906 65.040016 366.143097 66.035027 234.17308 67.042137 1170.256226 68.050354 2327.356445 69.045425 1406.773193 70.065735 20074.003906 70.074989 165.495361 71.061256 2707.946533 72.080933 336.159241 75.023689 228.520996 77.038971 3701.373779 80.050095 431.895264 82.065536 6623.103516 82.072624 173.090714 83.060921 5980.782227 84.056465 752.394531 84.068642 32009.248047 84.080559 4133.896973 85.069031 358.985199 85.087196 269.719116 89.039001 995.518005 91.054565 1211.387085 92.049423 741.521484 94.053261 238.341949 95.049522 215.189804 96.056099 4649.567383 97.076385 1140.681396 99.091934 21911.507812 100.088799 162.124069 101.039261 1273.969482 101.106903 1091.888428 102.03511 274.253571 103.054459 5520.572266 104.049751 3283.213135 104.059837 149.220245 105.044495 314.967804 105.071281 189.84021 106.066017 253.130203 108.068199 268.141144 109.050751 219.888931 109.076195 2040.881958 110.072441 574.537476 111.091942 832.142456 114.067558 480.302338 115.054199 543.10553 116.049385 7338.208008 117.070602 405.950043 118.052299 384.456177 118.065613 1534.626831 124.086319 192.26619 127.054741 193.937576 128.049438 5151.177734 129.045151 1725.017212 130.039566 158.539169 130.052689 726.523193 130.065292 12820.275391 131.060257 11863.705078 131.072556 463.13443 132.080231 355.998077 140.048187 145.359375 141.044754 472.270569 141.054855 154.88176 142.052719 982.26709 142.065521 354.561157 143.060455 2939.453125 143.073303 729.773132 144.079803 1459.742676 145.076172 2572.876953 146.071426 560.169495 154.064041 553.268127 155.059891 1241.761353 156.068558 745.927917 156.080841 341.500122 157.076141 4596.59082 158.083862 575.929321 159.092361 198.365662 168.068588 421.45578 169.075851 1667.878784 170.070175 823.569458 171.092285 1857.492432 172.08609 1475.896729 182.070908 603.443665 183.092804 370.68924 184.086502 2019.889404 185.10762 200.645462 186.102341 20920.181641 186.118759 146.277069 187.098068 1363.155029 189.113495 628.283264 194.07106 145.166977 195.090683 307.61203 197.082001 6449.802734 197.107285 559.471375 198.102676 1641.443604 199.097687 25698.96875 199.11145 1480.048706 202.132904 795.954895 208.086929 177.236237 210.090805 148.804276 210.102768 367.394043 211.099075 643.21051 211.122665 158.078201 212.093094 1529.894653 212.118942 1254.029907 213.114059 1654.913086 214.133163 3160.476562 223.097229 1280.557373 224.091492 361.916504 226.119339 166.155457 226.133759 1077.238037 228.12442 2216.800293 228.149826 4906.810059 237.113571 264.726959 239.117096 1458.076538 239.130325 774.723267 240.124466 21207.808594 240.141525 229.570938 242.164551 197.386459 252.125534 232.319641 253.118881 183.321823 253.132858 1500.792725 253.143112 202.958328 254.127365 1678.012085 254.139374 4330.442871 254.151123 292.970093 265.13208 298.683533 266.140778 2296.064453 267.160614 206.654358 269.176178 887.838379 280.155914 905.685791 281.150024 201.599045 282.157928 700.483276 295.164307 172.527252 297.182129 27101.533203 297.201752 240.667679 END IONS BEGIN IONS TITLE=CCMSLIB00016267880 PEPMASS=285.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tropisetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2 INCHI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3 INCHIAUX=ZNRGQMMCGHDTEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267880 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267880 SCANS=3971 39.025223 489.987549 41.040565 1071.944824 42.035442 661.162659 44.051067 1599.503784 50.016598 42.969639 51.024109 577.518311 55.055496 656.923828 56.050621 984.557739 57.058224 864.357544 65.039337 3165.552734 67.04258 302.271332 67.055084 27293.8125 67.065506 311.486237 67.967796 27.332352 68.050217 2599.679443 68.70974 25.65624 69.070816 389.531158 70.06588 2017.08606 77.023811 16.242109 77.039238 26708.865234 77.049957 125.107422 77.096016 11.169497 77.61834 56.598286 77.656784 26.049524 79.054115 425.94873 80.050743 605.073486 82.065788 1654.547729 83.08683 143.165771 89.038155 618.211548 91.054489 26791.261719 91.066345 206.461136 91.983078 40.701092 93.032829 89.055283 93.047356 21.717113 93.058685 104.811325 93.07019 54618.683594 93.082314 475.346954 93.692337 52.823875 93.698029 28.559462 93.880241 31.308077 94.065834 2094.077637 94.08802 39.232594 94.765244 63.589432 94.869576 25.807642 95.022728 66.300575 95.049637 1051.283936 95.086044 4215.883301 96.080826 2754.771729 98.096123 989.777588 105.044296 766.922424 108.081047 1482.251709 109.101585 148.896149 116.049492 3907.405273 119.065956 110.054726 122.095848 537.205566 122.20153 110.017197 124.112305 72461.3125 124.125542 785.013 124.710472 16.973394 124.824181 35.302921 125.180969 22.554033 142.122467 2663.390137 144.044342 17246.15625 144.061569 148.748245 285.160156 15409.404297 285.181274 126.881432 END IONS BEGIN IONS TITLE=CCMSLIB00016267881 PEPMASS=332.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Genaconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O INCHI=InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3 INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267881 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267881 SCANS=3972 43.019062 848.145203 43.031155 519.346375 56.038189 138.850449 62.99044 434.500885 62.993748 191.612381 65.006142 184.308548 69.034569 171.192932 70.022392 111.871658 70.040657 22997.447266 70.046951 23.573429 70.051537 275.012634 70.666199 19.504725 71.037613 462.28894 81.00106 610.064392 81.006905 41.30714 82.040497 2305.336914 83.036896 32.529617 85.725754 20.327255 101.039131 316.387299 103.055229 26.870726 105.070732 59.915184 109.045471 176.143661 115.035889 63.703602 115.054436 1348.172729 117.068573 39.74913 121.041031 50.515236 121.046196 662.684875 123.061546 124.470924 126.044655 42.526943 127.035019 7625.141602 133.044418 611.665161 135.059464 370.447784 139.036758 103.023827 141.01535 1118.966064 141.051315 1892.526489 141.05954 46.777206 145.0448 3081.276123 145.053894 31.71048 145.107819 27.490398 146.055527 78.446098 151.035614 120.677422 153.051559 1182.488892 155.031052 567.205505 155.066467 795.152588 163.036346 34.852554 163.054535 400.740875 164.043411 1865.662476 164.062134 31.605921 165.04068 170.687515 165.050919 17256.412109 165.063782 200.573288 165.076675 18.228838 166.001328 10.241791 166.045639 52.674519 168.037521 163.82338 171.061569 52.370567 173.051407 582.975708 180.063324 221.969604 182.054123 57.981674 183.061386 13366.639648 184.03038 11.489145 191.041611 40.306507 193.182861 22.375393 197.053375 18.806534 207.072784 139.240051 224.061066 255.982239 224.065475 386.553894 234.083435 2504.633301 236.097382 332.935059 245.043259 123.374779 247.0392 61.103718 314.073334 70.411369 332.087158 1027.169189 332.094666 22.272907 END IONS BEGIN IONS TITLE=CCMSLIB00016267883 PEPMASS=530.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epothilone B [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3 INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267883 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267883 SCANS=3974 342.152649 415.523407 344.146942 55.129246 530.255859 146.13382 END IONS BEGIN IONS TITLE=CCMSLIB00016267884 PEPMASS=494.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-2508 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1 INCHI=InChI=1S/C29H39N3O4/c1-5-23-29(31(17-20-9-10-20)18-21-11-13-36-14-12-21)25-8-6-7-24(32(25)30-23)28-26(34-3)15-22(19-33-2)16-27(28)35-4/h6-8,15-16,20-21H,5,9-14,17-19H2,1-4H3 INCHIAUX=KGMOFBPANMLEMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267884 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267884 SCANS=3975 41.039948 92.520126 43.018948 143.662567 43.057533 63.463558 45.035168 230.800247 55.055435 1437.398804 57.034184 196.997375 67.055031 256.568573 69.070282 887.950806 71.085793 106.22303 79.055527 264.616974 80.049934 56.581459 81.070122 644.987976 83.04895 168.051544 95.061287 103.213921 96.056801 77.171974 97.06498 548.129883 99.08078 1320.004517 109.077759 394.61203 110.096596 161.878113 114.03318 73.766281 119.060905 81.62088 126.092125 58.951973 136.088104 272.79007 137.110947 73.199219 144.07988 68.926064 147.076385 86.342285 152.106186 121.932533 162.103424 184.075989 175.07457 79.942215 177.127457 88.932877 187.0737 146.918503 221.148056 115.350998 226.086563 113.530243 234.162308 52.755447 240.090973 425.817841 254.100845 81.778328 259.11972 409.537231 268.122955 152.798477 272.129456 133.717575 272.176971 140.354187 273.134827 477.477417 283.108368 48.117916 285.123566 10558.269531 286.144165 412.097717 287.123718 117.905884 295.139038 133.758453 298.14389 130.610886 299.139282 2122.361572 300.146576 3172.36792 300.159882 939.663696 310.144592 267.920471 310.157166 54.200283 310.165741 50.682365 311.139038 474.697052 311.154938 213.058228 312.145569 467.75235 312.160919 896.962097 314.187469 103.51944 322.152863 48.548985 324.146973 52.970142 324.160828 325.303802 325.154877 557.05011 326.176117 259.77005 327.171753 902.003052 335.175568 71.682526 338.148987 104.290466 338.171234 89.89959 339.158203 841.779724 339.169525 577.661743 340.166016 12306.458984 340.187683 87.570755 341.187317 1700.824951 341.199921 145.451553 342.164642 110.910126 342.18338 357.103027 350.186096 52.74308 351.17038 61.815643 352.166046 64.334785 353.185638 185.87738 354.17038 277.817078 354.181335 14136.339844 355.170654 195.23996 355.200775 374.34256 355.207855 59.611931 363.170746 51.905636 363.19342 122.83078 364.193542 68.173233 365.184845 149.183105 365.211884 64.195351 366.177643 78.247734 366.191895 138.317093 366.206543 60.517609 367.185608 156.368073 367.19931 166.375397 368.187256 607.690674 369.21756 71.480942 377.185791 78.779739 378.199158 65.455711 379.203522 916.132935 381.216339 341.310059 383.196442 383.494598 385.212097 2627.996094 386.208862 75.29351 391.204681 57.702877 393.211243 69.711784 393.221008 130.795029 394.211487 319.72879 395.220337 4180.671875 397.211914 134.854828 398.219116 309.056396 408.229187 2073.592041 410.208038 918.33374 413.241791 250.802261 413.245911 338.300934 423.22995 669.048523 425.224182 86.157585 427.25412 87.303154 438.239349 1091.609741 439.14978 90.206436 439.209564 82.520813 439.222382 54.839119 439.247101 33242.933594 439.271729 618.08374 465.259552 370.777679 478.279846 149.857864 494.300079 2365.936279 END IONS BEGIN IONS TITLE=CCMSLIB00016267885 PEPMASS=408.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Racecadotril [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267885 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267885 SCANS=3976 91.054802 2519.361816 366.116333 78.205841 408.123413 5217.512207 END IONS BEGIN IONS TITLE=CCMSLIB00016267886 PEPMASS=386.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Racecadotril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267886 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267886 SCANS=3977 41.040527 46.468601 43.019562 913.90332 52.347935 85.449516 65.039505 3204.965088 76.03949 1050.678711 90.922791 201.319412 90.970703 24.573128 91.017685 130.901093 91.021835 78.507347 91.054893 260847.046875 91.066032 12407.365234 91.213539 33.907681 91.324783 71.645943 91.331467 728.793091 91.337494 738.930786 91.342392 13.853681 91.516548 20.85244 91.542412 11.095325 91.593384 39.337353 91.629044 62.110775 91.647896 30.758003 91.682404 75.907639 91.750755 38.77911 91.764557 48.246361 91.796341 28.591347 91.819214 51.065083 91.84832 26.61587 91.864281 42.281635 91.872276 28.263281 91.880508 14.136766 91.907356 39.370338 91.920387 10.146791 91.950233 17.888935 92.045044 93.803421 92.050186 27.383875 92.143463 23.201853 92.186882 24.004128 92.324005 30.157404 92.445061 37.45446 92.67572 16.431646 92.903 16.10004 105.070656 243.779358 115.054825 1653.703979 117.07 9552.629883 117.076797 275.55603 127.054611 142.674652 128.061737 389.157654 129.07106 1597.799316 133.064484 92.648117 137.041855 1217.649414 145.064835 7642.300781 157.064621 2551.336182 157.07457 149.131561 174.090134 147.030426 178.077347 241.468735 179.051636 1651.949219 179.084641 365.825073 180.084671 127.088364 181.09938 154.456772 191.052185 532.552368 191.084549 546.576172 192.090668 192.307144 193.102341 541.479614 194.104782 50.602489 207.117599 1855.384644 217.102051 299.565186 218.104034 89.690857 223.111374 218.249146 235.112396 4480.606445 241.107727 169.311142 251.087006 133.825974 269.101257 1619.761475 269.1138 79.324829 END IONS BEGIN IONS TITLE=CCMSLIB00016267887 PEPMASS=424.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Racecadotril [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267887 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267887 SCANS=3978 38.964638 228.0 59.049034 93.0 91.484772 11.0 99.045273 102.0 99.081223 126.0 119.682816 11.0 121.061333 87.0 121.850616 11.0 123.044579 82.0 123.079422 90.0 124.556175 11.0 128.228775 11.0 137.098846 115.0 139.032867 132.0 139.07547 117.0 149.128616 27.0 179.107071 88.0 181.048187 49.0 195.062683 97.0 211.096161 87.0 215.101517 86.0 223.09613 84.0 225.07103 95.0 235.126678 58.0 253.112747 170.0 257.114685 68.0 279.145142 72.0 291.156128 21.0 309.159363 79.0 327.139893 94.0 351.178101 74.0 363.139557 77.0 365.228638 98.0 407.196686 93.0 423.23941 55.0 423.533478 13.0 426.15567 118.0 579.898743 11.0 586.178894 11.0 588.858948 11.0 860.137756 11.0 1236.336914 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267888 PEPMASS=474.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163155 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O INCHI=InChI=1S/C26H39N3O5/c1-26(2,25(33)27-16-22(30)34-3)28-23(31)20-15-19-13-9-4-5-10-14-21(19)29(24(20)32)17-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,33)(H,28,31) INCHIAUX=JUHUUNMFDVIHAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267888 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267888 SCANS=3979 39.024937 189.973984 41.039951 184.39003 53.039597 179.538971 53.04303 117.177307 53.998348 108.957458 55.055347 7324.71875 55.063225 193.103958 67.05455 483.542053 69.033569 540.031372 69.07061 980.548584 70.064919 477.853485 77.039185 305.203339 79.054062 484.971649 80.049934 229.959808 81.069923 1625.643433 91.05407 392.874725 93.069305 555.375916 94.065147 161.988159 95.085976 1347.789429 96.089897 215.978683 97.101181 4242.455566 106.065483 434.446838 108.043594 142.673737 116.050217 130.695068 120.043358 168.87941 120.092216 83.122932 121.10186 172.706894 122.024048 258.352173 122.059677 99.219856 124.039742 122.562637 126.054802 212.730469 130.064178 126.026016 130.086212 971.931458 131.086304 500.477448 133.064804 92.177307 133.102005 150.139465 134.059479 124.725769 136.038361 697.418884 148.038742 256.990509 176.108063 151.538971 190.121643 200.182632 203.11618 558.661987 204.069778 200.198639 204.101883 94547.164062 204.11882 1494.86084 204.12677 114.41568 204.242844 20.54846 204.441849 55.834522 204.516022 39.823452 204.525726 76.301826 204.859268 43.054379 204.903687 39.477554 204.951706 39.108753 204.979736 24.356968 205.036118 18.848703 205.171066 21.534279 205.207062 16.588655 206.118423 1541.945679 207.567184 10.931442 222.074646 18.520098 222.112 4732.729492 222.123642 94.38298 240.631516 50.070904 261.158447 205.992966 299.212372 572.48468 299.886322 30.028362 299.928497 115.482246 300.011169 77.338097 300.038635 77.929092 300.089783 99.366455 300.09964 185.00235 300.17392 528.064697 300.195953 280368.53125 300.216827 23383.539062 300.343964 222.198532 300.527069 34.574474 300.577362 20.382982 300.698975 468.579163 300.866241 11.397163 301.111053 26.300245 301.166077 40.271885 301.422058 42.300243 301.45752 22.54846 301.47406 15.657213 301.484802 21.151297 301.57074 38.179657 302.293396 55.919609 302.362274 16.945623 303.054901 21.177311 303.11377 22.177311 303.25177 17.588655 303.606934 36.61467 303.814178 33.371147 304.449646 26.028362 305.935303 18.014181 318.206482 4333.345215 318.227966 148.612122 357.253387 33484.519531 357.276733 219.200974 358.23465 57.776062 359.188904 48.50359 359.376648 25.314426 359.418182 33.474941 385.248932 3590.926758 386.273071 65.31208 456.286957 256.744751 527.177734 29.094572 END IONS BEGIN IONS TITLE=CCMSLIB00016267889 PEPMASS=496.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163155 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O INCHI=InChI=1S/C26H39N3O5/c1-26(2,25(33)27-16-22(30)34-3)28-23(31)20-15-19-13-9-4-5-10-14-21(19)29(24(20)32)17-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,33)(H,28,31) INCHIAUX=JUHUUNMFDVIHAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267889 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267889 SCANS=3980 55.05632 199.322952 197.090973 80.162781 226.083786 441.912354 226.093689 58.768784 321.194824 1729.007324 339.197113 162.035233 340.187531 1170.442871 340.1987 230.166321 351.205383 31.205297 371.233093 380.601349 378.21347 152.438553 379.236572 1806.406738 393.212433 235.947388 400.184784 1151.3479 411.225342 197.306351 477.556671 34.346825 478.267853 2701.206787 495.940491 46.027721 496.279083 70879.210938 496.304504 2195.711182 497.263214 238.186661 498.693695 64.695694 500.165283 26.025917 END IONS BEGIN IONS TITLE=CCMSLIB00016267890 PEPMASS=479.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clobetasone butyrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3 INCHIAUX=FBRAWBYQGRLCEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267890 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267890 SCANS=3981 39.024776 554.436829 41.040012 2153.728516 43.018726 277.15033 43.055779 3276.70752 48.985348 923.391846 50.981014 129.813446 55.018288 119.364204 55.055111 276.003662 57.034298 371.640289 65.039764 118.513603 67.054802 433.160461 69.034279 334.902313 69.071243 317.558838 71.049866 3423.614746 76.979675 2783.998047 77.039459 257.35907 78.976776 399.785187 79.053986 405.963654 81.069885 266.217407 85.066025 93.756966 91.054634 1364.439697 91.063286 146.74704 93.009918 919.198181 93.070473 1605.874023 95.007317 380.970398 95.050285 207.70842 95.086494 775.374207 105.010208 101.024536 105.070206 1442.680298 107.085464 3073.672852 108.055794 103.466614 108.104736 120.786232 109.101677 343.537872 111.082047 149.168015 115.053223 177.410416 117.070465 230.117035 119.025642 87.098816 119.047249 154.629623 119.086235 1707.436279 121.06469 5069.95752 121.100807 282.69043 123.081573 264.89975 129.071167 177.409515 131.084503 1180.789185 133.041824 256.497314 133.063354 214.341019 133.100677 240.427399 135.079849 1002.683533 141.069336 734.544983 143.0271 361.546448 143.061295 355.118164 143.085938 439.121185 145.063889 2097.409424 145.102051 332.058899 147.080185 4318.931152 149.06073 95.56292 149.096603 254.398438 155.062241 178.15239 157.041245 221.001633 158.073853 674.151367 159.01918 82.584991 159.080368 5169.412109 161.061707 90.861687 163.075882 331.696198 165.068756 228.389175 167.087585 170.259476 169.041245 161.817383 169.064728 226.895782 171.057983 451.335052 171.080383 1591.622192 173.095703 1127.990234 179.087372 412.182953 181.06636 157.066757 181.098938 309.303253 183.057281 1377.119507 183.081116 196.399612 185.056854 409.584045 185.071503 281.096558 185.097 550.377197 187.074615 1246.930908 187.114212 161.907516 189.09198 177.781189 193.102051 285.950806 195.079285 311.736328 197.096649 495.119568 201.089325 196.974838 209.095474 293.99707 211.051743 360.029388 211.109894 1297.572021 213.048965 144.676178 213.088898 123.410767 219.115234 111.371651 221.095825 256.031219 223.109528 400.599609 224.081818 206.995117 225.128418 133.381271 231.079758 122.661156 231.114594 114.403328 233.130875 215.215759 235.112579 293.079773 237.069 131.800735 237.090485 121.902573 237.128387 607.309265 239.107391 1251.658569 243.115906 107.00486 246.10347 246.62471 249.067352 95.00206 249.160065 99.890694 250.099533 715.815857 251.142151 1420.60498 259.110046 274.371582 261.126587 1870.567139 262.098358 163.11528 264.115173 588.362183 264.149139 229.496979 266.166565 3889.986084 273.068939 161.612457 273.124817 193.764297 274.131836 428.566864 276.150909 2645.123291 277.123779 254.8564 277.150177 492.082336 279.137726 3031.55249 279.178192 134.657898 280.119537 84.469788 285.106232 116.813515 289.158386 983.79541 291.139221 201.935028 292.110962 85.406357 293.153931 697.602966 294.161926 1986.348633 299.144836 309.163086 302.127014 338.909393 304.14563 1247.124756 307.13205 255.736389 307.167969 622.437378 311.120422 201.414001 317.151245 1085.021729 322.156555 422.90683 325.137238 886.646851 327.113068 172.170288 327.131104 162.745865 329.132538 1125.007812 331.123322 168.741852 343.146393 1399.083252 345.142273 330.732483 353.130219 370.522491 371.138702 242.869385 374.2677 88.639648 477.322144 33.220501 END IONS BEGIN IONS TITLE=CCMSLIB00016267891 PEPMASS=365.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cyclofenil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 INCHI=InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3 INCHIAUX=GVOUFPWUYJWQSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267891 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267891 SCANS=3982 84.806297 47.0 91.196579 11.0 95.087318 98.0 105.070732 84.0 113.356346 11.0 122.510315 11.0 125.223145 11.0 128.99823 11.0 338.150787 106.0 949.553345 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267892 PEPMASS=424.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SDZ-FOX-988 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1 INCHI=InChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3 INCHIAUX=YXIAKADBIZQTQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267892 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267892 SCANS=3983 43.019238 3602.554199 44.014698 277.967834 55.055168 133.031708 60.045383 72612.09375 60.054874 1456.678589 60.270145 224.779694 60.656105 42.610508 61.040955 5267.303223 67.055115 180.694977 79.05452 215.484619 81.069412 134.526031 91.055641 188.516083 95.086823 101.936821 107.049591 4797.890625 121.065559 802.67627 131.049011 310.989105 133.064789 1031.853882 145.064987 3552.242432 145.073517 100.978706 158.071487 108.789635 159.080109 404.314545 187.112045 6960.753906 187.128326 77.641983 199.074951 2985.713623 229.124619 157.010178 241.083664 419.705261 END IONS BEGIN IONS TITLE=CCMSLIB00016267893 PEPMASS=473.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAZIFYLLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O INCHI=InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3 INCHIAUX=JTOUASWUIMAMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267893 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267893 SCANS=3984 42.033718 322.061127 44.050045 70.936996 44.979633 867.575378 56.048798 255.276703 58.065422 329.364929 68.048843 99.699875 69.044327 228.316971 70.065216 2408.48877 73.010559 1486.835449 80.049942 107.248772 82.065125 590.424194 83.059891 114.064766 84.044304 2269.010498 84.080635 550.291138 86.060211 216.328125 93.057129 51.114594 96.080803 354.423615 97.075676 3763.525879 97.088303 95.275284 98.059914 194.909348 98.071838 80.363617 98.083603 4634.356934 98.096603 467.694641 100.07547 804.586182 101.107048 97.887779 107.059685 431.416168 109.010368 1368.084595 109.040321 38.732685 111.004028 136.511841 111.092247 289.132263 112.074562 86.54071 113.107033 348.387421 117.070122 119.929543 118.078575 90.018913 123.026093 13147.020508 123.0401 159.826843 123.0914 231.741257 124.099571 562.349792 125.070786 673.895569 127.122276 44.317108 134.071503 827.091858 137.040863 194.265656 139.122772 3331.507324 142.109344 346.953064 149.042236 1227.107178 149.057495 20.13666 151.057358 7182.953125 151.071625 65.114624 151.968338 24.130808 152.081909 944.284973 153.053085 283.533569 155.111908 48.790928 155.117844 268.819733 162.06691 368.238373 165.137878 166.015198 180.077042 957.385742 192.074585 313.591095 194.100479 200.37085 198.087997 246.121384 219.087021 858.448853 223.079269 39.955978 234.117935 1058.812744 237.098053 1464.619141 237.143372 194.817841 249.142349 1950.049683 261.142151 50.87735 266.125702 143.891266 275.158447 822.184204 280.141541 345.745453 291.150909 17.11548 293.168182 7154.834473 293.180298 115.754196 293.187317 80.163467 294.166473 28.862068 295.155731 40.609352 295.16391 121.3797 320.154053 160.708755 335.178833 187.71019 361.19873 92.84761 363.213196 1175.639282 455.221863 737.688293 455.226257 18.09314 471.215546 90.713707 473.058685 17.071337 473.232666 13887.351562 473.260834 131.037216 474.215149 22.113495 475.245178 201.771484 END IONS BEGIN IONS TITLE=CCMSLIB00016267894 PEPMASS=280.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fexinidazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1 INCHI=InChI=1S/C12H13N3O3S/c1-14-11(13-7-12(14)15(16)17)8-18-9-3-5-10(19-2)6-4-9/h3-7H,8H2,1-2H3 INCHIAUX=MIWWSGDADVMLTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267894 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267894 SCANS=3985 41.027542 70.343567 42.01054 177.360092 42.034145 413.782349 43.018112 1446.020142 44.980064 72.685349 52.018143 67.798729 53.026051 221.164093 54.033901 945.232849 54.037834 34.529076 55.029377 81.124039 55.041748 2399.625732 55.045792 20.68512 66.033218 111.87513 68.049271 2182.671387 77.03949 60.818642 80.037468 11.165163 81.033005 130.821548 81.044395 102.543991 82.051346 253.356186 91.053856 110.036003 94.041451 223.482269 94.052528 266.625244 95.060242 635.306702 97.010284 173.653198 107.051147 103.779831 110.047478 267.511261 111.042816 2284.872803 112.041634 59.722897 117.05835 25.001907 119.050186 89.713242 124.032951 63.454781 125.00547 4067.055908 125.017746 125.606316 126.99942 45.366779 133.052734 34.865711 140.028763 3287.59668 140.045898 1168.821777 141.053284 1407.353271 146.061478 58.92992 149.023804 13.601239 153.037033 42.864483 171.05481 36.627575 186.079453 110.612869 202.055923 32.114792 217.085953 58.784008 219.060287 55.632542 232.070251 137.022461 233.082169 41.800716 280.073883 69.295303 END IONS BEGIN IONS TITLE=CCMSLIB00016267895 PEPMASS=413.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CD-581 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCC#CCC#CCC#CCCCC(=O)N1CCN(CCO)CC1 INCHI=InChI=1S/C26H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(30)28-22-20-27(21-23-28)24-25-29/h29H,2-8,11,14,17-25H2,1H3 INCHIAUX=PYDJUXUURHXIMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267895 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267895 SCANS=3986 44.050846 167.40654 55.054523 159.478821 56.049282 263.055023 67.054352 308.222931 70.064819 428.218353 84.06797 255.701752 84.080788 242.196289 88.075417 1343.51709 91.053963 597.682983 105.06958 76.240173 113.106056 163.204163 127.052925 123.463097 128.06163 838.178162 129.101776 306.310944 131.117554 5309.98291 143.085785 169.389297 370.27298 237.407303 413.318237 624.400452 END IONS BEGIN IONS TITLE=CCMSLIB00016267896 PEPMASS=540.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NK-1 Antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OCC1(c2ccccc2)CCC(C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C25H23F6N5O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-14-23(18-5-3-2-4-6-18)8-7-22(12-32,13-33-23)36-15-34-35-21(36)37/h2-6,9-11,15-16,33H,7-8,13-14H2,1H3,(H,35,37) INCHIAUX=ACZWFJDLNLZWDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267896 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267896 SCANS=3987 37.897278 58.849281 68.048355 101.912239 79.054085 80.521004 81.044937 350.928101 83.060707 302.048187 86.034561 1270.985718 91.053772 902.671631 92.049698 198.710861 93.044304 267.759674 104.732658 40.131397 105.033722 248.141769 105.043312 180.181046 105.058311 29.197565 105.069786 4917.672363 105.078148 151.781403 105.822754 25.425001 106.064407 62.346497 117.070229 208.843323 119.060081 477.527374 128.062073 91.490044 129.070068 507.990356 130.06424 128.955872 131.085205 228.561325 141.069138 265.918884 143.071808 74.893677 143.085831 96.475739 144.06958 28.64975 144.080078 1023.023071 153.068237 280.553986 156.079727 90.508377 158.0961 311.177734 159.080627 297.749023 168.079468 607.889343 170.096802 928.619019 171.080109 99.193085 180.080124 835.930176 186.090942 92.775337 188.107162 112.804688 195.09256 141.894257 197.107391 6634.622559 198.011826 23.433075 201.033035 492.912384 215.118469 494.100555 221.037338 844.475952 239.100433 68.140472 241.044266 4176.635742 241.059692 142.082794 253.101852 54.962643 253.111084 182.088425 265.106079 292.721802 271.117767 115.900124 273.137238 147.282486 282.134521 2992.376465 282.148712 78.029793 283.068909 17.311918 283.131195 29.205395 300.144257 1180.569458 540.180176 304.38855 END IONS BEGIN IONS TITLE=CCMSLIB00016267897 PEPMASS=512.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCR3 antagonist 1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1 INCHI=InChI=1S/C19H21Cl2N3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27) INCHIAUX=QBXNXHODSIQDRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267897 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267897 SCANS=3988 175.038757 107.0 225.02446 92.0 237.960098 471.0 297.054871 109.0 468.037567 46.0 512.024963 813.254089 512.049805 59.0 514.026184 195.911758 END IONS BEGIN IONS TITLE=CCMSLIB00016267898 PEPMASS=490.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCR3 antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1 INCHI=InChI=1S/C19H21Cl2N3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27) INCHIAUX=QBXNXHODSIQDRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267898 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267898 SCANS=3989 44.979088 47.888103 45.033615 95.465958 56.0495 238.632202 58.995224 374.780579 68.050316 75.44577 70.06353 69.595039 72.04332 106.995346 76.951431 253.714859 86.060188 215.87886 88.076057 86.570351 89.039078 69.296288 96.04438 125.289024 98.00515 287.451385 98.060196 769.471008 98.068893 113.113449 100.022446 96.371788 100.076111 191.564499 102.967033 3493.491211 102.975075 115.447601 104.962029 250.620728 115.087456 93.804199 117.10247 148.75592 122.998909 127.722565 127.086571 81.301369 129.977966 1042.372437 130.11972 12.159492 132.961334 141.748886 137.070053 49.39436 141.977661 180.15889 143.993332 300.755463 143.999252 157.093246 144.011688 83.932121 145.991043 53.994305 158.967865 56.713211 158.976562 11694.907227 158.985809 64.888756 159.988068 1007.665344 160.302002 46.773956 160.973709 3554.788086 169.971985 1132.535156 171.988937 1860.906128 173.985001 145.083176 175.981537 53.250885 187.983994 5994.392578 188.008087 19.964226 189.979736 25.483213 197.967453 715.227173 199.983795 121.987709 205.994034 68.256256 214.016525 73.167816 215.9785 17811.638672 215.997101 138.794876 216.005661 20.045732 216.887466 15.925854 216.972412 103.496353 217.974457 830.12085 217.995041 232.306442 232.031921 231.744553 233.004913 113.821999 234.02565 70.195396 246.042618 73.191109 256.029266 246.938141 258.024323 73.77597 258.044952 2149.65918 259.017303 26.393185 260.040894 555.104858 275.071259 2221.091553 277.069061 631.755371 301.047913 17.259979 329.954376 248.512558 345.947296 58.132393 345.955292 39.256489 347.03299 127.129227 349.036194 121.393997 355.92807 118.20813 373.942871 259.889404 375.946106 271.181427 446.052643 212.488983 472.033203 226.541763 474.030365 104.543365 490.042114 1385.569824 491.034637 169.409882 492.040771 794.723633 END IONS BEGIN IONS TITLE=CCMSLIB00016267899 PEPMASS=373.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JNJ-37822681 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1 INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25) INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267899 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267899 SCANS=3990 28.695816 38.56974 41.040276 135.338272 42.033543 75.557808 44.049931 292.14444 55.05497 432.959808 56.050026 190.3871 65.038864 185.709198 67.04438 40.772381 67.05442 495.222137 69.070244 191.962585 70.064308 48.230217 77.038361 115.172142 80.949158 46.146347 82.065102 876.752441 84.081345 454.543549 101.018661 308.941925 107.029167 541.889221 116.029907 304.6586 126.961227 40.916203 127.016136 55.590691 127.024277 96.014061 127.035324 74334.210938 127.043106 63.232368 127.04921 1279.287842 127.056229 34.757076 127.362434 80.785973 127.651596 12.105643 127.844498 12.346141 127.877655 23.615208 127.892448 22.040014 127.933975 27.56901 127.955864 15.727224 128.026703 27.910608 128.085587 15.257961 128.158234 12.465975 128.394058 20.229769 142.046738 112.336937 144.034241 37.887272 149.033386 63.278214 154.042664 66.882263 156.062103 297.722748 164.042709 524.269592 176.040695 90.093437 176.047424 105.774147 181.084183 104.734306 182.076401 475.480591 182.089233 89.085327 202.059143 122.728172 208.093018 901.30896 210.109283 22383.443359 210.128754 33.860676 211.308762 49.467812 212.215118 11.930166 212.417801 27.946083 230.090439 2156.495117 290.074402 98.206116 353.140808 79.586617 373.144806 2909.090088 END IONS BEGIN IONS TITLE=CCMSLIB00016267900 PEPMASS=417.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Duvelisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28) INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267900 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267900 SCANS=3991 77.038109 123.138084 119.035133 578.571045 136.061966 6853.496094 136.070602 246.813492 203.07309 130.809799 212.094574 101.14164 231.070587 50.537189 232.073471 251.436981 267.044464 4315.318359 269.040741 380.69574 282.067902 6400.803711 END IONS BEGIN IONS TITLE=CCMSLIB00016267901 PEPMASS=434.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2636771 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30) INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267901 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267901 SCANS=3992 85.051811 76.92894 93.057541 64.306435 94.066551 69.11454 98.06028 68.022415 103.045387 97.020241 104.060989 81.86084 106.06469 144.68782 116.036316 79.254349 117.041901 78.020798 117.058327 60.853741 118.05204 196.97316 118.064049 62.761101 123.060349 26.212494 124.06395 29.096416 124.076408 54.635769 127.034622 121.338928 130.066605 124.624855 131.060699 59.302395 133.044617 537.055847 137.102631 60.89801 143.062241 62.712368 144.066772 132.687515 145.076492 536.940247 146.04744 122.24501 148.076248 56.35965 153.050491 223.831863 157.065781 103.280724 158.067978 127.351723 158.072433 127.857773 158.082916 96.210464 160.062378 80.628807 170.072372 84.363747 171.079178 40.135468 172.086212 211.029495 173.056976 4027.297119 173.069473 87.889275 174.078873 190.855743 184.08725 278.821075 185.056778 365.030029 187.111862 58.50552 203.069534 1189.918945 214.098846 175.982651 215.105179 1974.712158 243.09819 126.644936 260.09201 49.739426 260.101685 188.517227 261.102325 65.117744 261.111115 2682.675781 261.124725 42.32645 276.09549 49.390484 303.106384 114.669991 317.12619 342.321625 319.166809 62.94968 344.136383 61.949734 345.145477 48.100674 347.131714 85.157211 347.145508 37.373821 388.16333 6756.123535 388.186707 44.796757 391.097931 25.28978 406.174896 63.098373 416.157684 18786.167969 416.846191 16.19425 420.153137 27.240021 434.168549 3562.671143 434.223572 47.949757 END IONS BEGIN IONS TITLE=CCMSLIB00016267902 PEPMASS=443.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etofylline clofibrate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3 INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267902 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267902 SCANS=3993 202.046906 56.051834 316.11087 87.343826 316.115906 112.759842 END IONS BEGIN IONS TITLE=CCMSLIB00016267903 PEPMASS=421.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etofylline clofibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3 INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267903 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267903 SCANS=3994 39.022392 94.167419 41.038376 117.25647 43.017696 140.708923 55.01823 47.937534 69.033203 554.994446 73.029045 1496.385864 99.04409 9158.59082 99.059669 41.673328 100.05172 61.275097 107.062347 132.357742 109.064041 95.064995 110.998817 173.276886 113.059982 1282.352417 114.067184 13047.368164 122.06913 87.423027 129.009949 354.349945 134.069824 55.347404 139.002426 70.700378 141.009689 226.48349 141.01506 115.970436 143.007111 231.446182 169.041748 1662.730225 171.036682 75.415764 180.065399 268.05954 207.087585 600.103699 224.088562 135.429199 225.097794 567.173645 241.060852 321.101898 243.057083 52.05529 294.132996 197.08316 419.198853 28.991234 END IONS BEGIN IONS TITLE=CCMSLIB00016267904 PEPMASS=490.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160599 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2noc(C)c2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C23H25N5O6/c1-14-7-20(27-34-14)26-22(29)16-8-17(32-15(2)13-31-3)10-18(9-16)33-21-12-24-19(11-25-21)23(30)28-5-4-6-28/h7-12,15H,4-6,13H2,1-3H3,(H,26,27,29) INCHIAUX=QKSHUELTYZTRLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267904 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267904 SCANS=3995 312.108856 41.917076 447.165985 39.2528 490.163757 133.965088 490.17392 174.741226 491.159088 48.478561 END IONS BEGIN IONS TITLE=CCMSLIB00016267905 PEPMASS=468.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160599 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2noc(C)c2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C23H25N5O6/c1-14-7-20(27-34-14)26-22(29)16-8-17(32-15(2)13-31-3)10-18(9-16)33-21-12-24-19(11-25-21)23(30)28-5-4-6-28/h7-12,15H,4-6,13H2,1-3H3,(H,26,27,29) INCHIAUX=QKSHUELTYZTRLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267905 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267905 SCANS=3996 38.016773 34.720215 39.023285 107.59024 41.038857 490.343689 45.033646 2160.233643 45.037647 172.607468 54.034649 98.258064 56.026615 61.351509 56.049568 855.210205 58.065426 213.357269 68.997002 99.809563 73.064674 4538.820801 73.072502 109.235184 77.039009 52.537037 78.033218 103.365601 82.027588 15.790324 84.044373 182.803879 90.033745 43.269215 91.017006 62.099747 99.055458 73.812973 104.04818 47.72805 108.043457 81.76722 109.026939 74.726334 109.038162 60.416576 116.04985 59.488762 123.01963 67.239182 125.035446 14.184932 129.044769 42.731194 132.044464 50.70591 132.05719 307.319977 134.03511 118.799675 135.058121 37.012947 136.037323 91.02562 144.055176 169.351028 148.039474 252.930756 151.058716 40.333477 156.05658 39.223724 157.039978 88.967087 158.061478 51.289127 158.073318 61.102825 160.041443 51.183292 162.018097 108.345192 172.053009 144.829224 173.03653 77.501755 175.051056 135.306976 180.07724 992.27887 185.033676 633.865112 186.064209 57.022358 187.050034 896.636902 203.046219 94.729279 213.029114 387.440918 213.0672 37.722195 215.045593 146.937836 228.039993 1016.725586 228.050247 19.799404 229.051407 74.651306 240.040604 68.525269 240.062103 49.470207 241.030396 50.659328 241.062759 89.756317 241.074081 50.582199 242.055618 413.415222 242.092499 151.405624 243.038864 332.431396 256.06723 88.040596 256.073242 112.103874 258.051544 96.87822 261.048584 25.505693 268.063019 52.606949 269.065521 221.181183 270.049561 34.2146 270.08316 84.189743 270.088623 664.685181 270.097321 99.429428 283.08255 206.666733 284.067596 551.018127 285.087738 106.319809 297.065704 10.151143 298.082245 8616.24707 298.095093 69.273125 300.081726 35.199036 311.075592 572.520142 313.083893 96.686729 316.087799 53.142265 316.094452 264.187408 325.094849 55.531605 338.106293 71.775444 338.116638 187.476013 339.072174 1188.820068 340.084717 14.194283 342.109406 17.071161 354.108887 13.358253 354.122284 64.529488 356.119141 13.347892 356.125275 142.989349 357.083069 104.634148 368.093353 103.184677 370.139679 3817.111816 378.120361 966.074463 383.121307 46.586399 383.135468 121.48526 394.149811 60.768833 396.130432 425.958771 397.135315 45.037697 411.119263 35.822315 411.133606 513.526123 418.153137 49.006298 450.164917 36.544788 450.178589 630.816284 468.192902 89.52494 END IONS BEGIN IONS TITLE=CCMSLIB00016267906 PEPMASS=421.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HCV-086 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(OC(C)C)cc12 INCHI=InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24) INCHIAUX=VBRUONUESYTIDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267906 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267906 SCANS=3997 38.015759 23.96867 58.029789 69.619904 68.013283 108.577698 123.024132 155.694717 136.054428 54.653618 158.050262 235.720978 173.039658 80.329811 185.064804 1027.205933 186.063461 15.401541 213.060181 725.853638 214.068573 107.582893 241.054352 1487.874268 243.069214 638.778442 244.084732 44.565025 254.057556 25.245401 269.048309 6964.836426 269.059021 45.836948 299.082245 234.049057 300.091034 6671.378418 302.102661 43.426254 348.032013 198.376633 379.079987 65.508034 390.084503 188.062561 END IONS BEGIN IONS TITLE=CCMSLIB00016267907 PEPMASS=515.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK 571 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 INCHI=InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32) INCHIAUX=AXUZQJFHDNNPFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267907 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267907 SCANS=3998 55.01783 128.333115 72.044464 14179.717773 89.005814 575.634155 100.075447 26348.914062 100.089462 73.70517 100.765091 31.858967 133.866638 74.231018 223.93428 79.226761 266.072784 3326.684814 266.091309 45.602425 268.066742 239.700272 277.062347 81.418846 278.072479 1655.445923 280.070618 457.680267 294.067993 5252.53125 304.088043 239.594559 310.045776 8822.964844 322.0513 73.867477 322.116943 85.829185 338.075775 939.038757 340.071075 109.311844 350.090546 86.688156 364.055634 317.195892 365.05838 320.654755 382.065826 12172.287109 382.093201 99.995743 382.107391 87.486916 410.118103 131.380554 END IONS BEGIN IONS TITLE=CCMSLIB00016267908 PEPMASS=442.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163301 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31) INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267908 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267908 SCANS=3999 55.053738 175.417175 57.069115 229.459473 67.040977 84.681 68.049248 84.540565 77.038971 649.979431 79.02977 77.550392 79.054695 226.088959 80.049484 506.576965 91.053925 102.444054 93.05864 68.11293 94.065155 621.083496 95.086777 103.664299 97.065666 33.912697 104.048897 139.634781 104.060051 38.329571 105.067612 57.777588 106.064613 200.947235 107.072273 535.055786 108.091026 86.334648 115.053543 148.420059 117.054611 124.223824 120.080154 178.540558 122.057976 50.818317 122.094795 39.187054 123.067413 67.826103 124.112434 517.032959 127.054703 79.752213 129.044693 39.404266 131.073486 60.757893 132.080734 136.540421 133.102371 81.173309 134.097961 149.437347 135.068451 146.423309 135.104034 169.101288 136.076019 329.483246 136.112198 963.526855 137.078293 84.811745 138.127548 111.998833 140.050293 552.42627 144.078583 131.977615 146.098633 107.043251 147.103256 215.94191 148.076599 113.390991 148.114487 94.519485 149.120819 212.62471 150.127792 1200.391235 151.053848 434.061951 152.062469 611.798279 153.069641 1490.770264 153.080795 108.408714 155.086563 98.862175 157.283798 42.446457 160.111465 156.078217 162.091629 53.61433 163.053253 173.916031 163.101212 63.621387 164.063049 265.513336 165.053467 80.303612 165.070007 725.917419 165.078934 110.773796 166.064117 235.399673 167.073212 869.075256 178.056396 107.82827 178.064972 1097.370972 178.077377 918.869934 178.122955 2665.269531 178.160294 65.881332 179.060577 145.723511 179.085419 583.134094 179.134872 49.541019 179.173996 45.803192 180.072952 146.104691 180.080872 8076.200684 180.095428 115.04303 180.175079 1826.383179 190.065155 3551.222412 190.937912 62.235374 191.045959 71.101387 191.060577 195.760056 191.07309 4475.212402 191.086075 100.672485 192.069183 2150.032715 192.090027 116.012253 192.175339 761.055664 194.09201 46.871918 195.092087 208.031982 197.080551 105.206337 205.077011 1491.38916 206.084076 3766.614502 206.151611 67.825592 207.0103 30.166023 207.051926 34.918678 207.07814 236.191986 207.092545 101422.132812 207.109695 1476.646362 207.141968 38.873383 207.281937 29.179466 207.324615 32.221436 207.510101 90.884285 207.519577 128.441498 207.98381 44.537289 208.073563 169.394699 208.169907 271.347748 208.30397 42.627712 208.760406 35.630543 208.840393 36.690395 208.898193 31.120256 209.173782 87.85041 220.169571 1511.718994 235.097229 143.791977 236.098633 96.396896 371.24942 328.463043 386.258148 354.31369 387.265076 124.354851 398.22998 73.161545 414.253113 169.173141 443.297821 154.819214 443.333649 36.06897 END IONS BEGIN IONS TITLE=CCMSLIB00016267909 PEPMASS=464.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163301 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31) INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267909 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267909 SCANS=4000 45.034588 91.516411 69.069092 19.341949 79.055267 198.941223 80.050949 386.451569 178.079285 110.98349 179.08728 141.801758 207.092255 1393.540161 407.221527 2600.223145 421.22699 1277.429321 436.235992 2904.783447 464.243622 82.344734 END IONS BEGIN IONS TITLE=CCMSLIB00016267910 PEPMASS=382.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cyclofenil [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 INCHI=InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3 INCHIAUX=GVOUFPWUYJWQSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267910 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267910 SCANS=4001 55.054455 385.460327 67.053978 172.258774 69.069244 103.76593 79.054131 153.633286 81.072014 198.341995 93.069916 249.010406 107.049416 1982.276855 117.069672 181.184662 121.064659 314.824585 131.050934 380.91156 133.065201 628.739563 145.065048 3153.494141 159.080994 591.821838 187.112137 5029.276367 199.074799 356.558655 199.093719 33.076721 229.119354 140.097534 241.087646 78.113136 END IONS BEGIN IONS TITLE=CCMSLIB00016267911 PEPMASS=324.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tolciclate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(N(C)C(=S)Oc2cc3c(cc2)C2CCC3C2)ccc1 INCHI=InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3 INCHIAUX=CANCCLAKQQHLNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267911 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267911 SCANS=4002 44.979038 544.282471 65.038765 819.636108 65.047142 55.666557 77.038612 472.493744 79.054688 432.940674 89.038033 103.873352 91.054306 8654.583984 91.065155 214.027237 91.070129 48.945175 93.069511 768.952881 103.052811 161.333435 106.079323 117.337608 107.048935 275.927856 108.081764 159.983337 109.062737 272.738037 120.08078 8447.543945 120.092323 270.63623 123.025772 2777.574219 123.034691 254.410461 133.051834 234.159988 136.021286 100.65406 147.025803 488.012512 148.076035 5421.048828 149.029785 1579.943848 149.044891 130.654053 152.053284 173.801529 164.053741 5469.672363 175.058105 203.603073 180.050674 670.371155 END IONS BEGIN IONS TITLE=CCMSLIB00016267912 PEPMASS=691.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adu-S100 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1 INCHI=InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26) INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267912 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267912 SCANS=4003 69.033211 98.416367 85.027252 61.685951 97.028404 306.393829 99.042328 31.18651 136.061966 4068.239258 137.057709 92.926727 161.003525 20.494078 250.092255 337.224365 268.107666 33.481319 312.045807 184.991257 312.052429 152.449234 328.025085 651.885864 329.463196 12.838404 346.031464 208.554733 346.037689 105.362671 423.970032 345.859375 460.068146 112.55468 507.995941 39.912224 522.030457 88.951187 538.000122 36.174824 556.011719 359.897552 558.008911 40.925556 END IONS BEGIN IONS TITLE=CCMSLIB00016267913 PEPMASS=410.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTV-803 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)N1CCc2c(cc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2)C1 INCHI=InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29) INCHIAUX=MISBTXJXWSXZBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267913 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267913 SCANS=4004 150.088562 147.857742 175.122955 630.425537 192.112793 98.641106 219.112183 112.779816 368.197723 937.212219 393.192078 188.668228 411.220428 170.41539 END IONS BEGIN IONS TITLE=CCMSLIB00016267914 PEPMASS=465.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Foropafant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cnccc3)n2)c(C(C)C)c1 INCHI=InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3 INCHIAUX=VVBFISAUNSXQGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267914 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267914 SCANS=4005 43.054264 13.723407 44.049915 15.969172 56.049923 16.699234 57.056438 22.601423 58.065678 99.286873 65.038322 42.556129 69.045357 124.757904 70.064995 102.097687 72.080696 2235.359863 72.085289 15.588245 72.091537 11.913156 83.059822 11.597836 84.068329 24.416103 92.050224 126.417534 103.031891 124.65937 115.032753 25.908108 129.070374 35.065029 142.078232 22.829882 143.085556 104.412529 153.045731 17.3992 155.088455 28.237059 169.100189 61.362556 183.116592 247.365646 183.126419 29.076864 185.133591 100.675247 197.13237 33.500664 200.143112 37.216251 211.138107 12.118587 211.149384 126.259285 214.168198 21.458818 226.162994 31.615931 226.172623 167.897614 228.17012 35.818604 228.175812 101.587898 229.190353 15.843716 232.101883 11.668899 243.119843 14.865565 243.196716 43.945145 244.124268 24.094282 285.141449 33.32785 295.214905 35.435856 313.172729 32.493065 328.191833 38.744755 328.196381 164.367798 372.244659 38.869274 420.246948 4858.19043 420.277405 25.821795 420.306 10.682419 422.244934 185.537628 422.573547 13.521875 465.294525 17.085331 465.30191 39.203342 465.306366 131.268921 465.312347 30.453539 466.300201 33.664154 END IONS BEGIN IONS TITLE=CCMSLIB00016267915 PEPMASS=468.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-614 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCS(=O)(=O)NC(=O)c1cc2c(cc1)nc(C)n2Cc1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,25,27) INCHIAUX=UYGZODVVDUIDDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267915 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267915 SCANS=4006 98.999008 171.425751 100.994827 64.360527 122.98967 18.112717 122.999222 982.717285 131.060455 328.868713 132.959991 182.528656 158.862091 31.523153 158.907318 33.263065 158.958481 79.689949 158.975891 63233.136719 158.991852 461.662354 159.05513 3331.601074 159.065659 265.880005 159.732788 50.540161 159.87056 22.19672 159.883194 33.470566 160.071854 27.215645 160.218262 11.958104 160.293594 24.26775 160.313705 12.247123 160.956772 76.741341 160.973404 20037.253906 161.622482 20.788321 291.032745 31.263546 291.042267 924.999451 291.049591 379.784546 293.041016 299.47879 316.038635 32.056831 316.046509 82.348618 317.013733 51.959473 317.025146 2431.53125 317.042847 140.570877 319.021912 1077.513672 335.035339 379.404358 337.031891 248.556839 468.093475 1498.564087 470.089783 528.997925 END IONS BEGIN IONS TITLE=CCMSLIB00016267916 PEPMASS=410.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prideperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCCN2CCC(C(=O)c3ccc(F)cc3)CC2)cc(C#N)cc1 INCHI=InChI=1S/C23H24FN3O3/c1-30-21-7-2-16(15-25)14-20(21)23(29)26-10-13-27-11-8-18(9-12-27)22(28)17-3-5-19(24)6-4-17/h2-7,14,18H,8-13H2,1H3,(H,26,29) INCHIAUX=XMRWAAOHXNIGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267916 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267916 SCANS=4007 43.018051 25.610165 43.776817 23.941259 45.033642 449.012024 69.057442 37.072895 75.021309 48.423454 77.040916 40.623852 102.034088 282.108673 104.048798 257.037903 106.064468 82.232971 109.047096 107.193138 117.0205 378.790833 120.043472 60.773808 123.024208 769.95105 123.060036 51.304554 130.040497 356.940857 132.043747 1070.496704 145.015411 120.912804 147.061386 51.84277 149.077454 65.250565 150.053711 125.767838 158.047256 58.415066 159.055176 2102.827881 159.973862 13.608205 160.038803 7401.921875 160.046906 106.647034 160.81485 21.911081 161.032013 39.686424 161.077911 24.900433 188.057632 503.113007 190.100433 88.860718 191.086273 69.494133 203.048203 32.10218 203.08136 14754.725586 203.098175 63.153854 203.957855 12.631244 204.077957 30.834469 204.092773 68.213379 205.075638 17.515835 208.112823 1204.585938 221.114395 17.949118 234.129593 511.200745 410.187531 507.645386 END IONS BEGIN IONS TITLE=CCMSLIB00016267917 PEPMASS=359.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Binospirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1 INCHI=InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2 INCHIAUX=BVMYCHKQPGEOSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267917 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267917 SCANS=4008 39.022953 142.582367 44.04985 461.936493 44.777344 23.881193 53.039711 273.835785 55.020149 50.939384 65.039894 193.262833 67.053848 200.689011 79.054428 2066.886475 79.062263 143.245041 81.035721 178.386368 81.053474 16.138897 81.069969 8241.629883 81.07972 122.964462 86.046989 49.468548 86.060043 4997.984863 86.073898 39.19339 91.054947 263.690369 95.084763 290.545349 109.034836 96.825813 109.055283 39.45451 109.064827 36020.753906 109.077705 253.005707 109.889046 35.360695 109.950691 27.488356 112.038475 473.556152 123.08287 174.15097 130.111786 12.396708 150.090927 51.257401 152.107574 207.469772 166.12204 194.54512 194.103546 100.36367 194.117813 35565.535156 194.135056 151.150253 195.263351 11.627752 195.53801 27.716417 195.607147 12.18532 195.794388 42.077164 359.194641 621.2052 END IONS BEGIN IONS TITLE=CCMSLIB00016267918 PEPMASS=505.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL157813 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN(S(=O)(=O)c2cc3c(cc(Cl)cc3)s2)CCN1Cc1cc2c(ccnc2)n1CCO INCHI=InChI=1S/C22H21ClN4O4S2/c23-17-2-1-15-10-22(32-20(15)11-17)33(30,31)26-6-5-25(21(29)14-26)13-18-9-16-12-24-4-3-19(16)27(18)7-8-28/h1-4,9-12,28H,5-8,13-14H2 INCHIAUX=NZNFLUOJACWZKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267918 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267918 SCANS=4009 73.07457 79.489494 79.041664 53.302074 118.053108 112.939766 119.060783 29.773294 131.060287 2359.838623 131.071762 71.633858 132.068161 31431.707031 132.081161 227.130463 132.867859 29.667145 132.893829 28.429337 133.063248 87.308235 145.076416 229.58313 146.07103 409.172668 146.083908 1324.845703 157.07486 55.657909 159.091019 426.547577 163.086975 54.279045 174.105408 53.643604 175.086288 79.217094 176.09462 2000.821289 188.083282 81.464928 189.101974 66.206413 190.09874 396.540466 203.081329 81.922852 203.12941 85.440796 204.112839 1061.867554 218.094482 80.189453 218.130264 193.343246 231.12413 361.537384 273.135376 2186.210205 274.144501 289.649841 461.049408 281.391022 504.925781 12.107009 504.994995 55.661095 505.050446 151.788361 505.077087 29461.177734 505.106018 252.226868 506.519775 42.070324 506.696381 20.319555 506.879395 32.986584 506.955444 30.790916 507.136108 24.656935 507.370026 29.037859 508.371246 14.446319 END IONS BEGIN IONS TITLE=CCMSLIB00016267919 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163235 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCC(O)COc1ccccc1C1CC2CCC1C2 INCHI=InChI=1S/C18H27NO2/c1-2-19-11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,19-20H,2,7-12H2,1H3 INCHIAUX=ZVMUZUGAKIWVBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267919 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267919 SCANS=4010 41.038673 98.604782 42.034443 222.352798 44.049828 387.089478 46.065189 78.509834 53.03857 73.740379 55.017616 56.71418 55.054676 431.932739 56.049591 1095.255127 56.055527 16.261276 57.070057 320.148926 58.065151 7025.671387 58.071571 122.558891 58.60321 14.436139 59.077656 11.971766 65.03878 436.544495 67.054214 2332.761475 70.064911 177.040909 72.079819 148.998886 74.059181 97.821129 77.03846 481.575562 79.053986 299.88269 81.07 21.853966 82.064346 46.688454 84.08049 3603.579346 86.096252 687.172485 91.053909 4330.70166 91.065056 72.191383 93.069778 618.705505 95.048958 12.387465 95.085411 3318.99707 95.097656 34.069042 102.091156 4445.683594 103.055229 48.905499 105.069855 492.594391 107.049515 11.593347 108.049004 29.665213 109.065437 151.362213 115.053833 65.117165 117.069382 269.405853 119.048561 55.952133 119.061394 116.744598 119.085312 616.134338 121.064934 1534.230835 128.063217 79.75753 129.069672 81.163132 131.086365 44.456955 132.056549 26.427193 133.06311 99.963936 135.07991 107.107948 141.067154 65.651047 144.057541 104.640717 147.079895 761.967651 161.095398 57.626884 178.121307 160.687088 183.116028 164.020584 185.133972 37.88129 196.129166 147.21048 196.134445 464.915466 201.124359 123.056519 227.134659 29.599789 227.143051 702.317017 272.199921 63.42651 290.21167 2708.410156 290.226044 18.980873 291.205444 37.937298 906.019958 19.2645 END IONS BEGIN IONS TITLE=CCMSLIB00016267920 PEPMASS=508.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epothilone B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3 INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267920 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267920 SCANS=4011 23.141621 11.0 24.478045 11.0 29.358967 11.0 30.052328 143.0 41.038559 124.0 43.054749 398.0 57.034431 201.0 63.090538 11.0 69.070023 252.0 81.070381 338.283661 92.805038 11.0 92.926117 20.0 97.062439 201.0 99.013657 113.0 100.37326 11.0 102.766518 11.0 109.099815 204.685242 109.103676 101.314751 126.038071 119.0 132.080856 102.0 137.132812 190.0 148.354599 11.0 151.110519 61.0 154.674072 28.0 166.06752 225.70343 166.072281 105.29657 178.069962 83.0 194.098495 93.0 204.085724 98.0 211.486389 11.0 216.208466 11.0 218.124878 66.0 221.085419 68.0 239.588501 11.0 278.16452 53.0 320.171021 163.0 332.204193 78.0 367.121613 11.0 384.228729 68.0 384.265656 79.0 393.557495 11.0 402.250641 118.0 402.279633 15.0 413.367828 11.0 415.990417 11.0 420.274689 39.0 432.017731 11.0 466.011383 20.0 491.132416 11.0 509.278198 87.0 566.512451 11.0 591.315918 11.0 595.907837 11.0 655.834717 11.0 701.090881 11.0 768.127869 11.0 777.576477 11.0 922.168213 11.0 941.017029 11.0 978.598816 11.0 1006.405884 11.0 1028.75061 11.0 1070.946045 11.0 1086.648682 11.0 1262.877563 11.0 1288.885498 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267922 PEPMASS=397.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160401 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1cocc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C17H12ClF3N4O2/c18-11-2-1-3-12(6-11)24-16-23-8-13(14(25-16)17(19,20)21)15(26)22-7-10-4-5-27-9-10/h1-6,8-9H,7H2,(H,22,26)(H,23,24,25) INCHIAUX=OERNKZTYELCABT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267922 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267922 SCANS=4013 53.038517 1764.223511 72.024216 204.819839 81.012093 59.103695 81.033249 15906.556641 81.042374 147.985825 96.044571 1407.076172 118.052422 167.491791 120.007538 96.447594 122.021942 712.155701 123.005356 1057.011963 127.019188 156.28273 149.034576 103.059494 150.015594 1233.023315 153.020889 619.759216 169.062836 215.32637 173.022018 118.790382 179.000687 207.693985 216.029572 125.179596 219.060898 361.240753 225.000336 86.104813 231.03215 167.13707 238.059372 108.447037 252.014252 75.014732 260.059814 147.343338 274.03653 386.505829 276.033447 158.583542 289.030609 69.37281 290.030243 89.776199 300.015259 1852.368774 302.011749 446.753326 302.029877 2627.763428 303.093018 31.223797 304.027985 407.568268 309.033447 192.857651 309.055664 106.328606 317.042023 466.5802 329.049072 224.694092 331.04245 177.686691 368.040009 155.298584 397.066315 1566.337769 399.057861 202.118896 END IONS BEGIN IONS TITLE=CCMSLIB00016267923 PEPMASS=285.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TIOPINAC [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CS2 INCHI=InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18) INCHIAUX=KLIVRBFRQSOGQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267923 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267923 SCANS=4014 41.031399 38.297832 65.034996 177.23851 77.0354 60.619022 89.037247 235.955978 90.04451 1307.565552 91.020775 35.745739 91.052429 2616.738281 118.040398 1280.919556 152.058563 50.471138 165.067459 107.707375 178.07753 205.079254 194.072739 351.122437 205.063095 36.622898 206.072418 448.800629 211.058395 43.594055 221.042694 57.846874 224.029694 20.18985 227.048431 55.833527 238.04422 50.789825 239.052963 1232.263794 252.077972 992.378418 257.065948 42.762318 285.05658 161.528458 END IONS BEGIN IONS TITLE=CCMSLIB00016267924 PEPMASS=309.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baquiloprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C INCHI=InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22) INCHIAUX=AIOWJIMWVFWROP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267924 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267924 SCANS=4015 54.029358 72.744461 81.042618 804.785095 81.04911 43.372375 110.057716 51.302963 123.066055 758.162109 123.079613 19.598331 124.077271 16.503529 143.072784 82.932732 154.066055 19.066664 157.074951 34.851894 157.088043 56.203888 158.082123 138.445984 158.08725 16.588472 158.097214 72.006355 159.091949 94.649368 171.092712 120.686333 184.101028 20.489281 185.106155 37.418377 187.122574 388.181702 187.130341 33.802986 195.091217 21.736435 199.124069 50.957081 280.144073 63.779476 309.181915 270.671906 309.189484 23.473867 END IONS BEGIN IONS TITLE=CCMSLIB00016267925 PEPMASS=428.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etolotifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Cc2ccccc2C(=C2CCN(CCOCCOCCO)CC2)c2c1scc2 INCHI=InChI=1S/C24H29NO4S/c26-11-13-29-15-14-28-12-10-25-8-5-18(6-9-25)23-20-4-2-1-3-19(20)17-22(27)24-21(23)7-16-30-24/h1-4,7,16,26H,5-6,8-15,17H2 INCHIAUX=BPEQXNIRIPLFRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267925 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267925 SCANS=4016 41.019997 77.078079 42.026878 584.104919 43.011368 165.893555 44.042511 204.809296 44.972485 238.404388 45.027126 1911.491577 53.033573 61.329857 54.02869 88.608543 55.015076 66.257462 55.04987 154.385056 56.044941 7166.433105 58.060474 507.67746 58.990593 195.52211 65.035103 109.817635 66.043861 76.415573 67.051163 830.57959 68.046104 176.093979 70.06237 870.237915 72.077995 191.154633 77.036522 179.654755 79.052063 126.250412 80.047401 1097.151245 81.067665 473.85202 82.062866 987.33905 84.079163 580.606079 85.008034 117.14241 89.057281 221.831024 91.052925 1297.266357 93.055229 534.904968 96.07959 2030.143921 97.009453 1663.864868 99.005829 54.459164 99.025063 54.285545 100.074921 568.548279 103.051651 92.084793 105.068901 180.155731 106.065041 668.134827 108.080139 10421.167969 108.090759 138.793137 108.949333 63.235355 109.009514 181.959351 110.095345 1128.260986 110.988846 699.65802 111.025711 281.586395 112.075363 92.877327 115.054344 594.804565 117.069679 494.679749 120.079964 97.614342 121.087326 162.328247 122.096855 129.765656 123.026299 961.331909 125.004578 130.881119 126.09037 234.4422 129.069672 753.38092 135.026245 176.842697 137.007812 187.523438 137.044312 59.797569 141.068451 721.178284 145.063995 134.823334 147.026154 135.234146 152.059219 182.895142 152.10614 85.334648 153.069046 179.351181 155.083878 406.997437 162.112473 244.770157 165.069977 243.397339 167.084137 677.408936 169.103592 86.947876 171.027344 81.703835 178.077118 67.886536 179.085678 313.268494 181.101028 120.470451 182.096756 69.215569 184.030365 96.030914 184.036301 176.38916 185.041473 529.075439 189.068329 140.670715 190.076248 450.709198 196.110306 91.321167 197.041168 426.42218 202.041855 58.675537 202.078491 377.266907 203.084961 671.852356 204.094086 364.217133 209.042267 296.555084 210.048401 342.638367 210.126556 91.955208 212.127426 54.973 213.036804 1184.890625 214.143738 2992.582275 216.092667 220.255539 217.101379 508.851257 219.080444 159.414749 221.04245 902.614441 223.057343 593.326782 225.075912 150.771729 228.092957 181.555634 234.046509 71.034538 234.052841 111.400986 235.057373 548.898804 237.03801 99.511765 238.039993 60.467838 249.066513 85.112869 249.074265 276.35318 250.044724 189.16864 251.052719 803.899536 251.089371 293.102905 252.050934 82.323051 253.065826 232.55719 261.072784 277.80954 263.052063 141.90741 264.060272 354.90448 267.084747 163.915451 277.066895 57.880955 278.075867 61.963326 278.101654 112.946945 279.083801 863.049133 284.696503 60.32304 294.129974 151.558975 304.114716 180.048828 322.125702 55439.878906 322.147644 824.227234 322.658234 81.367401 324.121887 1225.011475 366.150604 408.781769 410.177307 323.227112 426.169373 54.512646 428.18866 17361.919922 428.212921 61.614037 430.191498 136.092621 END IONS BEGIN IONS TITLE=CCMSLIB00016267926 PEPMASS=367.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-Bomac-btp [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21 INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23) INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267926 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267926 SCANS=4017 51.017391 267.128906 65.033508 136.528275 77.036201 7130.047852 79.051895 5135.401855 85.037346 314.53537 95.048096 443.521606 105.032501 3542.997803 105.04377 115.602173 107.048149 222.163925 115.054672 101.300598 117.069351 187.244202 128.062073 1522.234863 134.71492 43.863785 134.970886 43.016151 135.025635 70.226944 135.031982 71.577827 135.043701 87877.734375 135.057327 1068.322266 135.182877 30.578537 135.382507 71.81031 135.389938 32.069256 135.442001 23.331486 135.580582 35.886505 135.829224 32.939655 135.84935 17.358917 135.881989 32.029842 136.103607 15.966457 136.113663 16.502499 136.150055 16.19673 136.608856 42.036999 137.269287 21.840183 144.081207 50.569786 147.02536 188.089584 150.055374 136.587112 154.064972 142.690994 155.059113 92.793114 155.071503 430.090118 156.079117 38.48465 161.041748 4704.922363 161.055588 109.639679 162.053543 148.062134 171.025772 925.705078 173.027695 425.954681 174.032639 43.171139 186.036804 605.111877 188.052872 8774.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016267927 PEPMASS=378.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Reduced haloperidol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2 INCHIAUX=WNZBBTJFOIOEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267927 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267927 SCANS=4018 41.030941 52.483986 42.02702 575.356689 53.032387 99.625473 56.044735 351.882904 58.027874 75.561638 70.062126 689.798645 80.047424 192.511215 82.062309 492.199158 83.026794 151.605011 84.078911 308.499054 94.063911 475.936859 96.079689 166.838867 97.043839 294.040375 97.050011 101.303711 103.052017 193.168213 109.043945 16327.400391 109.054543 86.901405 109.061317 55.285778 110.05471 93.489555 112.075592 160.825623 115.051773 73.998245 121.043785 688.314575 123.022964 755.446655 123.057938 37.086987 125.013901 400.060089 127.054588 205.614395 129.068848 2769.983887 133.044968 264.128235 134.052399 2014.480835 137.01622 165.622284 139.03093 161.302246 147.060349 1150.960205 149.066803 82.998215 149.075821 19205.720703 149.086121 131.207809 149.104431 30.276665 149.995392 34.727116 151.028198 65.926392 151.105942 48.318142 165.046677 200.438187 165.072464 469.322357 178.103271 312.24881 194.071945 639.147095 204.118881 237.949646 206.074005 484.482483 206.13353 736.271545 224.085403 762.6026 226.082153 150.443024 342.140167 2430.077148 343.138702 36.234291 360.152618 4921.501953 360.173126 104.372528 378.163727 413.226471 END IONS BEGIN IONS TITLE=CCMSLIB00016267928 PEPMASS=365.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DB289 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1 INCHI=InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24) INCHIAUX=UKOQVLAXCBRRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267928 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267928 SCANS=4019 43.022289 1178.066528 89.036674 216.258408 105.032944 86.067154 116.048416 54.769176 117.031578 164.142563 128.049561 51.209801 130.028473 95.128662 130.066544 112.838913 155.05957 133.873123 157.075745 43.767796 165.075348 85.006622 189.069992 670.244629 190.063904 50.002537 191.087296 804.891235 201.070816 152.18364 203.073944 30.320383 206.096848 136.531509 216.080109 628.922852 217.066559 306.999847 218.075073 180.371399 219.08107 356.433807 226.064377 147.634689 233.107819 273.750458 243.05394 62.364567 243.072617 30.426165 244.071671 356.035126 244.07811 359.682068 259.086456 123.551598 261.101959 4011.576172 270.080078 131.291458 271.086273 518.079834 273.103241 71.043709 275.104462 25.780674 277.098328 56.848141 285.090271 163.24826 286.097748 3397.368896 286.109192 73.170998 286.118164 47.149338 287.104553 4367.256836 287.128876 58.414688 288.098267 223.871323 289.142426 69.155746 302.11438 491.935181 303.098999 76.662193 303.12439 18287.046875 303.142944 220.851501 303.261749 11.889355 304.371948 32.38438 304.666199 50.221542 304.956604 27.080896 304.996704 17.877024 306.117889 41.289825 317.119446 79.389122 318.123993 1497.231689 319.116852 33.649452 334.142578 9666.037109 334.164612 266.139954 334.176666 27.282465 335.133636 109.707138 END IONS BEGIN IONS TITLE=CCMSLIB00016267929 PEPMASS=552.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ezatiostat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32) INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267929 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267929 SCANS=4021 313.115204 21.773348 346.095734 57.797726 428.181885 215.220749 506.171997 44.602978 524.179382 74.64975 552.192993 65.938469 552.212097 1089.885742 552.24646 26.371471 554.207581 70.275352 END IONS BEGIN IONS TITLE=CCMSLIB00016267930 PEPMASS=530.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ezatiostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1 INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32) INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267930 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267930 SCANS=4022 44.043007 216.774231 55.01321 95.540436 56.045128 640.844971 58.989529 84.152237 65.035072 314.461914 70.027382 49.310688 74.002594 297.806244 77.034981 50.882336 79.052254 273.859619 83.058395 1232.352051 84.042259 11254.807617 84.048309 178.08107 84.05365 128.585495 86.988144 299.817017 88.019379 332.701996 90.952377 33.829281 90.991425 76.775673 91.018394 72.131721 91.030441 84.605392 91.034927 175.633926 91.04377 86.763672 91.052773 98708.515625 91.064224 1956.405762 91.197266 38.607281 91.329674 202.048874 91.335594 128.614243 91.52372 45.209431 91.579948 39.191334 91.742096 21.693958 91.856468 30.965187 91.902802 22.588543 91.976608 29.552166 92.036583 34.484074 92.074066 100.341156 92.387459 27.831661 92.411331 24.693378 92.598343 33.14658 104.015099 196.57283 106.064461 3291.858887 107.048599 2547.541992 107.061096 105.594032 112.075539 53.754066 115.053223 1157.340576 119.048157 127.91996 120.080406 106.161781 120.090836 50.768093 123.025002 208.642197 129.066986 229.216782 130.086426 327.960663 131.088989 162.914215 132.080017 315.88031 135.043625 3542.818848 135.055527 101.761917 135.080521 1730.692261 137.039551 233.386017 142.032089 102.080032 147.044342 37.08746 149.042099 2866.969238 153.06485 179.908524 155.080688 69.8461 157.097122 2459.074463 157.106293 56.342258 158.060028 381.804138 158.081161 1644.288818 159.060715 66.1782 160.044662 335.48056 160.073746 272.574188 163.0755 6427.351562 166.068695 15628.882812 168.064972 154.732849 170.025894 63.462811 175.086487 391.624237 178.085815 478.618713 179.085587 3803.698242 180.101547 2741.77417 181.54216 25.45402 188.039917 118.829712 192.045898 378.405975 192.098587 26.737022 194.061874 182.152618 195.045547 97.936043 196.111725 1428.414551 197.09613 559.266846 197.12178 119.615829 207.116425 119.629662 209.091324 24.295061 211.056763 55.220295 225.09375 450.318573 225.12587 141.800583 226.097412 53.255184 227.087936 155.043167 227.100967 361.71405 232.09819 243.323822 233.097107 83.732643 234.114334 84.387283 237.07312 56.390465 249.113831 52.859917 253.123093 923.611511 254.099258 30.955423 270.146973 102.116829 277.09903 261.321259 282.094879 3056.513428 283.108521 38.25816 284.088623 159.701508 299.114563 84.662056 299.122009 928.760132 305.130981 326.946564 305.137482 36.156403 306.133514 80.839806 310.090057 481.662567 311.092834 153.027481 323.104492 41.744373 328.138336 64.846123 333.124725 915.222168 333.138885 115.868881 334.107758 39.546848 335.123596 94.46257 351.125092 344.330811 351.137115 3599.398682 351.148102 173.832016 356.130737 932.688599 373.155121 184.840149 512.210266 22.244135 END IONS BEGIN IONS TITLE=CCMSLIB00016267931 PEPMASS=510.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KNI-1357 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33) INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267931 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267931 SCANS=4023 55.049133 32.902485 68.046906 22.990417 70.062706 63.561806 72.078438 40.293411 77.03595 411.847595 79.05159 730.313721 80.049606 33.192017 84.079636 229.026718 89.039772 77.110916 91.052635 210.868469 99.024796 15.650822 101.027008 18.758522 101.040146 51.509659 104.052032 29.708769 105.069244 51.230877 107.04837 2129.341797 107.055855 45.432304 107.064377 13.492969 115.053841 175.252991 116.052147 1114.96814 116.05909 36.876503 117.069412 78.511215 118.047867 12.028322 120.079826 80.635887 123.043854 29.995649 125.059822 75.406059 132.079926 202.973495 132.085449 13.283786 133.065002 178.415115 134.942566 19.223408 134.975754 24.355543 134.986359 10.565878 135.026505 39.260864 135.043579 23839.193359 135.05603 217.043045 135.151291 13.347641 135.698044 12.806736 135.722916 10.004255 135.94339 13.138736 136.05513 47.855759 136.122055 12.322128 143.049271 27.902027 153.074615 21.939056 161.060196 61.629555 165.101425 29.329294 170.063278 47.449471 199.090927 181.855453 254.11731 19.444736 266.119049 30.516628 276.105194 14.389248 284.119568 27.35087 284.127808 1763.962769 284.138947 24.349962 284.150848 31.950031 285.136017 96.441368 312.123566 78.935532 341.128967 16.532635 END IONS BEGIN IONS TITLE=CCMSLIB00016267932 PEPMASS=389.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PA 1297 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1 INCHI=InChI=1S/C14H11F3N4O6/c15-14(16,17)27-9-3-1-2-8(4-9)18-13(22)26-10-5-20-6-11(21(23)24)19-12(20)25-7-10/h1-4,6,10H,5,7H2,(H,18,22) INCHIAUX=NZDYNTIKGPFZCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267932 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267932 SCANS=4024 39.015068 80.372559 41.018734 107.30085 41.031075 139.839706 43.012138 55.71706 45.029732 61.062752 53.008823 158.064713 54.029358 113.748375 55.023975 153.624664 56.044926 265.466431 57.003925 299.025543 57.029022 3295.143555 57.041603 21.358801 58.024342 63.421528 58.956085 131.278503 66.030571 271.699158 67.038269 2135.016113 68.032806 147.099945 68.046997 295.190125 69.005051 100.872139 69.041451 449.011902 69.989395 151.5439 70.023903 21.985178 71.020676 312.229218 74.056473 214.688858 80.047539 136.855927 82.01413 289.484497 83.027817 68.936989 83.035583 59.142052 84.029747 820.123108 84.042526 267.029236 85.001389 2002.272095 90.032509 74.892006 93.030754 37.217621 93.043457 834.471313 95.027504 608.141968 97.038803 90.803215 98.045235 93.396133 100.02475 71.459419 103.052979 158.196106 107.034943 254.853317 109.026505 134.118256 110.039169 363.197632 112.013184 372.404968 112.038673 120.44622 112.063438 79.632523 113.020935 1738.699585 113.027473 40.091164 113.035866 139.023514 114.017387 40.306091 118.028069 34.994797 121.039223 232.914383 123.03553 109.485718 123.079842 20.049608 126.02977 189.167831 130.024124 6237.438965 130.032043 47.660179 130.045258 47.410229 131.072998 92.053459 136.039322 53.482624 136.974274 471.89679 138.041794 139.798538 138.971268 80.931244 140.0578 73.879181 142.023804 101.824547 149.020096 87.748009 151.03862 34.709743 156.039337 40.90871 161.022415 148.3564 168.040039 1379.252808 176.032013 999.42334 177.032471 24.711452 186.051071 510.76413 189.028275 119.034233 190.04689 113.102386 201.038666 48.759895 204.026627 1070.941895 204.061234 50.891186 214.047791 49.829605 215.990143 51.507881 216.064102 464.164551 221.027893 155.020645 222.041473 27.519369 231.96434 30.443876 314.075531 151.451492 389.070831 168.541367 END IONS BEGIN IONS TITLE=CCMSLIB00016267933 PEPMASS=376.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACENOCOUMAROL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 INCHIAUX=VABCILAOYCMVPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267933 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267933 SCANS=4025 43.010548 41.077049 125.097054 11.650455 377.232635 15.314011 END IONS BEGIN IONS TITLE=CCMSLIB00016267934 PEPMASS=375.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1029692-15-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1 INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27) INCHIAUX=IHIWYQYVBNODSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267934 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267934 SCANS=4026 41.031372 160.111694 43.047771 195.570206 65.034836 1411.582275 65.040054 112.775856 78.031609 153.000534 80.047241 1110.473267 92.048035 8857.021484 92.057983 34.463036 92.062759 80.668861 93.001801 31.667965 93.048553 55.330143 93.055832 10378.244141 93.568787 15.757675 94.06385 598.243347 94.114449 10.601544 104.049011 169.002747 106.065666 224.35936 110.059303 673.460938 117.055756 64.832939 118.064613 132.227585 121.076263 57.650017 130.060745 92.506981 130.065689 118.455467 131.074585 66.043884 140.048782 177.847672 155.059708 863.286499 167.058334 52.453773 169.075912 359.396393 179.059647 933.609558 180.067825 3699.682129 180.082932 70.859161 192.072083 38.311169 193.075562 513.638794 196.087296 262.937042 197.094772 2239.634033 219.087112 45.241039 229.074844 134.5961 231.080048 68.749962 239.141403 58.128696 241.083832 150.780762 244.088028 647.567688 245.107437 40.357586 246.102463 5925.90625 246.136612 28.148388 247.095596 42.519001 256.083771 52.31678 257.093781 351.75235 260.117889 108.281639 272.106659 48.292545 272.117889 18465.306641 272.137329 128.850708 274.13205 51.256577 274.285492 11.429093 288.130127 27.350685 288.15097 226.143433 289.144836 2304.236084 289.16629 42.236877 314.16571 130.762329 333.12558 64.507408 333.135712 306.782043 375.181061 31.071327 END IONS BEGIN IONS TITLE=CCMSLIB00016267935 PEPMASS=344.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acronine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1 INCHI=InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 INCHIAUX=SMPZPKRDRQOOHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267935 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267935 SCANS=4027 314.07196 23.695747 314.080322 20.688778 344.123962 64.317635 END IONS BEGIN IONS TITLE=CCMSLIB00016267936 PEPMASS=322.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acronine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1 INCHI=InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 INCHIAUX=SMPZPKRDRQOOHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267936 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267936 SCANS=4028 41.031681 73.887939 43.011414 50.624031 53.033428 34.528305 67.051041 56.548641 68.993843 122.059296 69.06678 106.624962 77.036179 79.829262 79.05146 46.784508 80.056442 29.195076 81.067734 140.817093 91.052948 176.726547 103.053467 37.831478 105.054314 40.536243 106.064842 319.286194 116.04821 244.856461 116.061165 25.942343 129.073166 33.663506 134.059769 651.625488 145.049271 24.020763 154.065231 56.844589 155.070999 28.390501 158.060547 49.922234 167.071274 43.336067 170.060822 22.142849 171.068222 36.365124 172.049255 20.115332 174.06813 77.949669 182.056503 45.697037 183.066879 219.022827 196.069534 25.400761 196.076614 38.169529 200.068268 11.375778 206.056152 39.523811 210.052444 27.883362 210.058136 64.940697 211.06279 695.866638 211.081604 14.730514 215.069855 76.839561 218.095306 24.17655 220.075485 38.093178 225.080414 37.880013 226.088486 27.504425 227.05719 40.158852 234.051315 21.026413 234.056244 42.553585 235.060425 26.072685 236.071777 31.718571 236.107239 102.189095 237.114746 41.452705 238.089478 33.971573 239.057648 947.500366 239.068542 43.176064 239.090393 26.641777 240.069977 25.414085 242.077042 33.236698 246.09024 110.255577 249.070923 29.96801 249.080444 52.624126 250.085648 114.533653 250.122879 33.956429 251.057068 40.572262 252.066528 556.161438 253.064377 61.935841 254.082245 285.90976 261.113647 154.446976 262.084778 34.96785 264.060394 61.088036 264.065826 159.800323 264.102142 338.969421 265.070557 68.225929 265.076752 24.693449 266.073883 40.341969 266.080811 357.000824 266.09021 45.39819 275.093231 37.876282 277.07309 475.519073 277.085175 97.531555 278.088715 27.137726 278.111359 43.85025 278.118652 226.616577 279.123871 267.854919 279.141449 25.786982 280.097046 53.695606 289.108093 715.285706 289.115082 106.935089 290.127747 20.842567 291.09375 91.882263 291.142517 19.216305 292.018097 17.407654 292.073914 47.198189 292.09671 16757.037109 292.113861 126.566872 292.327332 15.490693 293.113708 100.135208 294.107727 24.104177 304.132538 999.266602 304.145874 67.258675 306.110352 279.085297 306.119324 36.43082 307.120239 3150.7771 321.926697 18.378941 322.085785 26.867489 322.096039 48.713375 322.120026 27.174664 322.129761 40.888836 322.143677 26775.050781 322.156311 83.902016 322.164978 221.645599 322.412354 27.148159 322.535583 28.690722 323.043854 11.171413 323.118286 26.888035 323.159332 73.082291 323.354248 12.225904 323.550354 12.932197 323.92337 18.836737 522.342163 17.221088 END IONS BEGIN IONS TITLE=CCMSLIB00016267937 PEPMASS=467.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-8245 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4c(Br)ccc(F)c4)CC3)no2)n1 INCHI=InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27) INCHIAUX=UJEAABFSXKCSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267937 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267937 SCANS=4029 67.050919 1982.854126 70.026001 839.253235 70.045998 90.404198 70.062012 312.457092 81.067993 303.206451 97.038239 1365.465576 123.054581 182.29483 125.034042 12627.900391 152.072174 1516.87146 179.081497 16106.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016267938 PEPMASS=280.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Axomadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1 INCHI=InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3 INCHIAUX=LQJLLAOISDVBJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267938 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267938 SCANS=4030 42.034058 549.191528 43.047455 21.632643 44.049416 37.507065 55.055836 59.009087 56.049583 331.252014 58.039322 43.075756 58.046638 35.87669 58.065277 36005.765625 58.074375 289.424316 58.286495 56.632652 58.291592 20.903738 58.595417 13.609333 58.680336 13.724722 58.758701 23.702435 58.862232 16.720354 59.060757 139.572037 84.080528 62.532879 91.052917 76.453735 121.065231 186.200989 280.190552 209.574753 END IONS BEGIN IONS TITLE=CCMSLIB00016267939 PEPMASS=571.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="6,11-dihydro-11-[1-[2-[4-(2-quinolinylmethoxy)phenyl]ethyl]-4-piperidinylidene]-5H-imidazo[2,1-b][3]benzazepine-3-carboxylic acid [CCS=236.178]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cnc2C(=C3CCN(CCc4ccc(OCc5nc6ccccc6cc5)cc4)CC3)c3ccccc3CCn12 INCHI=InChI=1S/C36H34N4O3/c41-36(42)33-23-37-35-34(31-7-3-1-5-26(31)18-22-40(33)35)28-16-20-39(21-17-28)19-15-25-9-13-30(14-10-25)43-24-29-12-11-27-6-2-4-8-32(27)38-29/h1-14,23H,15-22,24H2,(H,41,42) INCHIAUX=JSWDVDZQRDMTOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267939 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267939 SCANS=4031 75.241417 11.0 142.068436 84.0 160.075134 106.0 237.135254 70.0 249.136765 74.0 275.118988 29.0 281.1203 168.969421 281.132263 266.030579 291.148315 111.0 293.122223 109.365234 293.129456 438.634766 571.276306 56.0 663.004639 82.0 1273.043457 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267940 PEPMASS=312.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Milacainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N(CCCc2cnccc2)C(=O)C(C)N)c(C)ccc1 INCHI=InChI=1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3 INCHIAUX=YYGZCHLVUTUNGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267940 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267940 SCANS=4032 44.049458 2351.664551 44.057491 20.944962 65.038544 375.505188 77.038055 105.331924 78.033546 117.045395 80.948036 79.535851 92.049179 1695.986084 92.056923 49.888309 94.064919 7707.915527 94.074402 175.019699 94.881363 16.708439 105.071129 56.094738 106.065117 987.595093 108.080933 63.811806 118.063904 112.702332 120.080597 881.278137 121.088501 1979.925659 134.097107 98.202942 148.111954 303.042358 241.169571 3614.312012 269.164612 204.873047 280.155945 47.094582 295.180542 610.373779 END IONS BEGIN IONS TITLE=CCMSLIB00016267941 PEPMASS=342.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=130477-52-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1 INCHI=InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3 INCHIAUX=YKYOQIXTECBVBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267941 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267941 SCANS=4033 38.014763 40.491508 39.022793 75.700439 41.038887 68.972427 55.054657 68.233833 56.050945 64.87188 65.03833 90.548088 68.049667 1989.145142 77.038773 272.327667 80.048874 308.185638 89.038071 114.840759 90.033737 41.526489 91.054344 49.426868 92.02562 81.0858 92.050285 81.185555 94.028931 288.48764 103.052071 45.492878 104.050018 102.536026 106.028336 42.307812 107.048187 209.606674 107.059692 237.931961 115.055 49.457287 116.049553 283.593353 120.044685 56.5868 122.062393 109.691574 125.059937 46.22617 130.038971 121.916382 130.064087 207.798462 132.04245 38.410576 132.055618 129.359924 134.060425 185.612839 135.043198 429.973694 143.073029 38.824802 144.044403 930.126709 145.040253 50.69257 145.06604 42.059525 146.059875 433.187775 146.068634 46.578667 148.068222 81.554092 150.055374 101.050842 151.057205 55.539764 156.031418 107.608505 157.01738 73.432777 158.047363 357.383728 158.061035 158.155319 160.039368 2022.422241 162.054916 66.770668 164.069977 53.01841 169.063461 47.59483 170.060822 58.533375 170.084534 93.537636 171.054535 184.678589 171.067215 57.055115 172.040482 298.531403 172.076492 56.697151 174.055573 565.562439 174.067352 42.872887 179.058807 46.515064 180.066269 64.414719 183.066589 48.745281 184.02858 99.358337 184.040955 43.57552 185.069702 63.462894 186.036987 50.921623 186.042816 337.330811 186.055344 108.035393 187.038727 44.958057 192.069382 56.574184 197.069473 51.270679 197.09462 321.486267 198.079346 313.895172 199.047668 52.087574 199.052597 54.011349 200.035446 292.620544 201.066559 965.037415 207.079407 103.822235 208.062653 329.207489 212.017517 49.151367 212.023865 86.531662 212.071106 59.9226 213.102631 98.392479 214.086777 101.712013 217.097275 180.427475 223.086517 322.430267 225.06813 44.952126 225.092087 197.804626 226.05954 43.04668 226.07547 181.020386 226.08374 142.718201 227.04541 2445.57373 229.061005 2728.358887 229.095657 90.339417 235.073059 39.377518 236.057953 132.418716 236.089508 67.842674 238.07341 62.445232 239.081238 110.649399 240.077393 39.765106 240.089111 268.05307 241.060135 186.223343 241.098068 776.428894 245.056183 574.588501 245.073013 39.808525 247.074478 150.704086 250.095413 401.053223 251.0811 1438.763306 253.062576 502.713043 253.095932 99.780533 263.068237 142.984985 267.076202 196.682434 267.099365 56.873993 268.108002 7208.793457 268.123474 131.898941 269.091034 487.14801 278.092285 13856.396484 279.075958 270.618408 279.090515 78.077408 296.102905 26996.326172 296.122192 68.910294 297.122711 38.208603 314.112732 1567.444824 315.112 65.444725 342.138885 38.772907 END IONS BEGIN IONS TITLE=CCMSLIB00016267942 PEPMASS=502.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fexofenadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267942 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267942 SCANS=4034 43.018143 147.501648 43.055153 87.900169 44.048809 136.013657 45.034355 75.822723 55.053844 150.1073 56.049866 239.454041 59.049107 1220.086426 67.041809 48.109295 68.049507 326.261536 70.064941 197.301605 71.048965 124.244873 77.040771 68.738731 80.049614 246.198502 81.06974 114.109459 82.065414 1165.986938 82.076355 58.931236 83.07489 226.03154 85.088768 129.946747 87.043587 1161.55127 91.05397 4703.756348 93.070992 66.167274 96.080482 1007.574463 98.095848 676.321167 103.054153 254.460861 105.033386 73.6875 105.069359 852.379761 107.049408 214.630051 108.080925 149.345337 110.096413 66.451385 111.102356 232.259842 115.054131 390.094208 117.069267 1356.048096 122.095848 317.162354 124.111809 678.252563 128.06192 477.941803 129.069855 3109.020996 129.082321 40.709663 130.070923 70.175797 131.085388 8212.356445 131.093262 50.837856 132.080658 60.111217 133.102371 235.269409 134.09584 39.767605 141.068466 50.540489 142.077728 170.93576 143.086212 2291.768066 145.096954 115.786659 145.101776 388.705078 147.082794 59.974285 153.068878 100.074921 155.085999 126.955246 156.079041 55.341125 156.093674 238.856644 159.116089 70.109825 167.08429 321.320251 169.101761 167.620316 170.092102 34.68977 171.116821 11600.308594 171.127335 101.770271 172.361389 17.332283 172.604691 18.020599 177.090683 149.50444 179.086304 106.735069 181.102737 24.134855 189.126526 561.366333 191.070587 602.663574 193.085526 58.903305 205.102905 96.625046 217.115555 20.629906 217.123505 219.760635 220.122025 68.792236 229.12175 96.036255 233.117676 1071.944092 233.134048 27.166349 246.148743 301.403809 247.134262 43.170925 250.159576 731.515747 258.148315 63.558716 260.16275 182.682755 262.150757 39.02039 262.158417 1690.692139 272.162872 77.069901 272.165527 21.903477 272.174774 70.419724 276.156799 57.05035 278.175385 47.565063 280.167786 198.527939 298.181702 156.007126 466.273834 25077.470703 466.301331 223.495682 467.313324 38.662556 467.4422 14.351309 467.658051 25.730724 468.283051 206.128357 468.672424 11.755719 469.153564 23.131973 470.492462 15.570946 484.284515 8776.267578 484.311554 159.499435 485.95343 21.65826 486.089813 23.739025 486.294983 85.422867 502.295227 3384.795166 502.331635 91.051743 503.30127 143.766266 END IONS BEGIN IONS TITLE=CCMSLIB00016267943 PEPMASS=505.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-733 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3 INCHIAUX=RCLQNICOARASSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267943 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267943 SCANS=4035 304.076233 355.600739 430.981079 1633.489014 505.018372 6589.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016267944 PEPMASS=454.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VA-111913 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2 INCHI=InChI=1S/C23H21ClFN5O2/c1-29-21-16(11-27-29)12-30(20-7-6-17(24)9-19(20)28-21)23(32)14-4-5-15(18(25)8-14)10-26-22(31)13-2-3-13/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,31) INCHIAUX=VOEZSPDOPDPGSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267944 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267944 SCANS=4036 39.02359 252.485474 41.0396 335.577393 69.033348 7393.833496 77.039093 195.660492 83.028572 45.891205 104.048454 89.397293 105.032951 3394.343018 107.026939 147.389709 109.04438 6185.84668 123.021667 271.090302 124.055359 643.788635 125.039192 70.84227 132.045609 327.362274 133.028519 1322.399902 136.033142 117.872139 137.039978 234.822449 150.034439 84.040192 152.05069 2219.696777 152.068451 20.23624 164.051361 149.470886 192.083481 81.791016 199.096329 263.147339 200.071167 1966.763672 204.030807 75.73468 218.048065 22.893789 220.077469 17884.998047 220.094681 49.04784 220.114639 20.080009 221.100876 14.9708 232.052063 787.123535 232.069534 98.001617 234.051392 64.466827 326.060577 155.731079 337.065094 80.524399 341.096649 850.635986 351.080688 1056.31665 369.092804 808.572876 369.11377 55.957993 386.1185 777.939148 388.107086 27.249739 419.175232 55.872108 436.134796 162.931595 438.127502 71.342033 454.147339 633.864319 455.156952 50.828499 END IONS BEGIN IONS TITLE=CCMSLIB00016267945 PEPMASS=532.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KNI-1357 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33) INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267945 SCANS=4037 221.069855 128.303909 249.079971 15.403548 306.110504 470.203888 307.104279 31.403889 352.117554 21.082268 486.196381 20.873331 514.167664 15.118436 514.181641 30.71911 532.187073 2104.640625 532.218262 36.267223 533.172729 14.791182 END IONS BEGIN IONS TITLE=CCMSLIB00016267946 PEPMASS=475.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Freselestat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30) INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267946 SCANS=4038 250.057327 56.117222 321.132141 120.170105 475.207275 380.372864 END IONS BEGIN IONS TITLE=CCMSLIB00016267947 PEPMASS=453.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Freselestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30) INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267947 SCANS=4039 55.053581 88.994957 56.048912 77.194969 57.045612 132.454834 57.07029 156.954559 68.013412 141.746429 70.065437 133.455124 71.024132 231.382874 72.081062 198.02951 82.064774 136.923492 84.043686 47.954323 84.0812 465.096893 86.022873 214.557663 101.033928 70.238426 103.054024 83.702591 116.049538 1043.313843 118.064339 285.01709 127.086609 272.672974 128.050354 156.394623 130.064041 127.887337 145.075897 2538.889648 155.060883 88.082756 157.075928 1461.470215 170.073456 73.915359 171.056946 158.082611 172.087128 1261.539673 173.071335 1306.024048 188.082413 2477.975342 188.118103 13.168356 189.092178 64.524681 199.074326 167.493225 199.953918 16.861704 200.081848 11522.28418 200.100922 13.612995 200.109802 73.219955 201.020477 22.307653 228.077057 14168.364258 229.075729 197.211472 229.099426 85.945282 229.183105 11.894373 230.038315 26.126257 238.154999 194.613602 299.141388 41.171391 299.153381 192.814056 453.223145 38.974327 END IONS BEGIN IONS TITLE=CCMSLIB00016267948 PEPMASS=502.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYTOCHALASIN B [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34) INCHIAUX=GBOGMAARMMDZGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267948 SCANS=4040 180.632858 11.0 328.154419 204.27272 330.163727 104.0 407.117157 11.0 411.205841 92.0 484.254028 81.0 502.258057 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267949 PEPMASS=480.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYTOCHALASIN B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34) INCHIAUX=GBOGMAARMMDZGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267949 SCANS=4041 55.01849 342.565918 55.054031 145.062149 67.054077 229.996445 77.037407 143.336136 79.053673 935.571838 81.033913 151.89357 81.069328 450.117981 82.029457 60.618057 83.049553 349.19223 85.065163 64.192017 91.05397 4221.67627 93.069534 495.144348 95.050468 126.21167 95.085701 387.979919 96.044449 207.718613 99.043564 154.487381 103.063164 77.638489 105.035004 118.303925 105.069672 1485.795532 105.08036 25.619057 107.047623 500.747345 107.085747 444.743927 108.079185 86.920944 109.101654 56.952114 110.055946 101.651184 111.043053 363.045197 115.053696 68.553467 117.070534 278.636536 119.085754 513.008972 120.080276 644.220337 121.064629 91.904564 123.081528 155.094269 128.050156 144.643585 129.069397 147.019089 131.085663 450.874542 133.063095 161.070969 133.100922 545.461853 135.080811 67.278725 136.075592 113.887665 141.069229 162.585373 143.085098 323.51355 145.100754 185.732635 147.078217 152.250793 147.116852 216.704376 155.088211 60.916161 156.081375 101.385445 157.100067 122.355682 159.079132 22.46493 159.116318 207.561859 161.095093 204.878891 161.12915 192.972458 165.093384 36.669224 167.08551 137.853378 169.099808 91.007706 171.114944 28.00412 172.0746 440.926605 172.112839 63.682087 174.091537 71.790024 175.074341 17.600315 175.111633 90.776634 181.101212 61.881447 184.075623 79.791107 185.131668 115.825439 186.092361 433.485535 187.111191 134.936646 189.123489 91.134537 196.126602 73.381622 198.092865 131.071716 200.106445 289.208649 205.098312 228.720459 209.095856 101.608803 209.136368 84.911102 211.145569 15.378648 213.16658 116.044144 214.122208 64.202377 221.128281 72.726357 224.104965 53.993488 224.150604 34.268028 236.10849 64.544395 237.109299 141.790146 238.124832 99.250626 240.139404 428.50769 251.130508 33.469315 252.139755 108.772423 263.176971 72.917503 264.140106 110.232018 270.14447 62.895809 270.152191 85.782684 274.119568 62.294739 276.143036 63.817741 278.154968 107.124352 279.172394 44.790867 282.1521 87.070015 318.185638 61.58115 320.203156 80.830643 336.195465 110.036736 342.186676 87.90168 370.252228 60.108967 378.214325 91.773125 388.267242 64.073982 426.240204 136.56102 434.267365 245.871078 444.253265 256.985077 463.26712 144.68602 480.272888 62.404362 END IONS BEGIN IONS TITLE=CCMSLIB00016267950 PEPMASS=354.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACENOCOUMAROL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3 INCHIAUX=VABCILAOYCMVPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267950 SCANS=4042 43.018082 406.298706 59.049965 37.650452 65.040657 118.475159 68.997261 385.199951 77.0383 487.496765 77.051849 33.852863 91.053886 612.546875 92.02552 99.972694 93.033287 344.877777 95.048309 368.123657 95.054276 36.257362 103.053345 150.233612 109.103294 29.892902 117.069092 44.49596 118.039871 101.322006 119.049973 155.027084 120.019386 157.112152 121.028221 5252.126953 121.03968 24.370514 121.149979 17.459492 127.053368 52.090862 129.033264 96.135735 131.049698 270.591461 134.070908 100.890312 144.057831 26.727736 145.064957 194.887161 146.036438 152.828018 146.081207 35.269756 150.05481 109.346207 153.070862 11.533474 154.077087 216.719788 162.067688 54.405556 163.038818 7368.161133 164.037949 67.437752 165.068863 363.093781 166.073853 17.791792 170.07428 42.954327 175.061554 92.352394 176.035843 110.721786 182.074539 47.186619 192.06662 972.770325 205.063858 46.985374 221.059769 257.975952 228.066757 292.251648 238.060593 138.766724 249.054504 1032.844604 249.075729 54.145996 251.056732 26.183113 265.048523 86.121834 265.054535 91.134377 266.056641 214.147064 268.058228 28.126045 279.053345 1106.656372 279.074585 12.902987 280.059357 20.030844 296.055664 6747.311035 297.068512 26.616314 END IONS BEGIN IONS TITLE=CCMSLIB00016267951 PEPMASS=626.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PCA50941 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1 INCHI=InChI=1S/C30H31N3O10S/c1-18-25(29(35)42-15-13-32-28(34)23-11-3-4-12-24(23)44(32,39)40)27(20-8-7-9-21(16-20)33(37)38)26(19(2)31-18)30(36)43-17-22-10-5-6-14-41-22/h3-4,7-9,11-12,16,22,27,31H,5-6,10,13-15,17H2,1-2H3 INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267951 SCANS=4043 73.027763 87.664673 89.059052 75.640732 168.994568 175.071823 174.05307 92.155724 183.105087 169.281403 210.022339 1805.017334 235.128342 102.802383 254.079956 173.682571 255.073868 204.012024 283.07132 3862.787354 301.080536 1356.424561 399.154633 7153.818359 493.095825 229.784424 508.324463 34.826382 510.096222 8343.666016 511.129272 103.041893 END IONS BEGIN IONS TITLE=CCMSLIB00016267952 PEPMASS=648.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PCA50941 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1 INCHI=InChI=1S/C30H31N3O10S/c1-18-25(29(35)42-15-13-32-28(34)23-11-3-4-12-24(23)44(32,39)40)27(20-8-7-9-21(16-20)33(37)38)26(19(2)31-18)30(36)43-17-22-10-5-6-14-41-22/h3-4,7-9,11-12,16,22,27,31H,5-6,10,13-15,17H2,1-2H3 INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267952 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267952 SCANS=4044 73.029106 107.109528 210.021606 458.421692 323.062073 90.589569 510.095642 725.891541 550.089966 184.889297 648.163269 7367.103027 END IONS BEGIN IONS TITLE=CCMSLIB00016267953 PEPMASS=444.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pevonedistat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25) INCHIAUX=MPUQHZXIXSTTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267953 SCANS=4045 65.038765 99.253586 79.054916 267.319977 81.044876 138.65625 91.054245 1906.92981 93.044769 561.274597 97.064331 140.344894 108.056664 381.035095 115.054138 4596.841309 117.056328 51.588043 117.069939 67877.617188 117.082779 1008.761719 117.227264 73.696243 117.384476 168.761185 117.391327 141.011536 117.631447 57.53204 117.712311 29.196434 117.741684 14.912823 117.76088 41.80463 117.771111 21.30278 117.807602 11.923961 117.822243 34.768497 117.884377 27.675772 117.908455 43.273617 117.944099 55.346626 118.039986 3404.506104 119.098732 16.340757 120.378731 11.85296 135.066681 34038.195312 135.081268 292.083801 135.307602 14.839972 135.404785 49.763306 135.923355 17.723631 136.062775 537.037292 136.080444 138.084976 213.112564 34.98748 231.124069 18309.820312 231.141525 100.353828 233.267578 16.252754 249.134888 827.907593 328.107361 48595.234375 328.129395 473.619202 329.4953 20.540854 329.601532 22.950094 329.749023 16.365555 329.789764 35.86599 330.706757 14.839972 332.477051 20.959581 347.184845 76.445763 444.17041 992.860352 445.807709 23.826197 576.638489 69.305695 END IONS BEGIN IONS TITLE=CCMSLIB00016267954 PEPMASS=326.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Basimglurant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C#Cc2cc(Cl)ncc2)c(C)n1-c1ccc(F)cc1 INCHI=InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3 INCHIAUX=UPZWINBEAHDTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267954 SCANS=4046 42.034668 126.076698 50.015358 81.732979 51.024006 151.133224 74.01516 99.739601 75.023338 744.805237 77.038849 2164.547363 91.054611 306.98764 93.057449 47.383129 95.028801 1923.247803 95.050652 37.490967 97.04509 94.443474 101.038605 2847.903564 101.045036 90.051971 102.034019 412.162506 103.054085 743.674683 105.043533 80.060066 108.036461 186.701157 111.994743 46.732044 113.039452 322.289703 114.0317 74.048546 119.049431 373.001282 121.045029 1404.775391 122.039772 1121.41394 123.034454 570.222717 123.061462 237.180618 124.055412 626.701538 127.019936 148.400253 127.029602 73.253098 127.041771 300.856415 128.049408 7302.641113 129.044983 1833.289185 129.06546 47.852093 130.040176 97.618286 133.045395 40.581207 135.047806 1315.581421 137.067902 108.949898 138.011734 248.683456 140.048767 215.611908 143.072159 111.944244 146.053345 203.037354 146.059875 268.204468 148.056046 1369.630981 150.010391 586.371155 152.050735 106.876465 154.052872 75.025368 163.006149 106.153107 164.026093 4468.978027 164.089554 40.764015 165.002228 55.522869 165.024933 123.195984 165.433487 24.150248 166.023087 252.744965 169.074341 147.902786 172.052444 64.35891 172.057251 246.594742 176.017166 43.774609 176.027023 97.070824 177.02327 56.881062 186.070862 38.352589 188.086517 33.976044 189.021347 246.358078 196.056976 114.885971 202.064667 76.202042 203.072083 33.871845 205.053284 573.650879 207.050888 50.994308 208.055832 129.989639 221.064026 59.96489 222.071915 876.545532 224.085037 134.980377 230.084503 65.236259 230.248001 11.486956 231.025101 160.626266 234.059799 94.895485 244.032974 145.799713 247.066666 123.5392 247.083389 34.751923 248.073441 188.33432 249.082809 1404.21814 257.028839 103.213326 257.033997 82.094933 258.032043 71.936844 258.045929 116.536179 264.047852 26.923687 265.050842 129.681702 270.03653 752.826172 272.028015 32.232948 283.04364 574.848816 285.039276 64.008255 285.059509 3990.306396 311.062347 602.755554 325.077728 66.906776 326.057556 40.187767 326.085602 24811.453125 326.105377 111.667336 326.336243 14.946862 326.515015 21.122938 327.027161 36.918907 327.110565 48.038879 328.070251 98.94973 328.106232 25.219788 501.784576 32.842335 END IONS BEGIN IONS TITLE=CCMSLIB00016267955 PEPMASS=432.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chymase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc2ccccc2cc1)C(c1csc2c1cc(Cl)cc2)P(=O)(O)O INCHI=InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26) INCHIAUX=HUJXISJLAPAFBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267955 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267955 SCANS=4047 64.978058 14.356109 117.06897 18.777876 127.055077 126.949402 133.00853 13.241592 134.018082 94.024803 143.072952 14.098306 144.080887 1125.654663 144.093643 30.72949 145.065628 13.293798 146.019379 11.852289 153.049881 10.369348 168.987259 35.1992 170.060593 29.594969 174.011932 18.785185 180.986816 59.610912 183.066574 12.599753 196.981232 132.370529 196.98555 16.951607 208.980881 39.892487 208.984528 16.306173 260.943207 18.440044 260.953461 284.777771 262.949005 52.147614 262.969177 54.656597 262.976349 14.566669 299.07193 11.094132 334.044617 13.384512 END IONS BEGIN IONS TITLE=CCMSLIB00016267956 PEPMASS=531.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-Chloro-6-fluoro-1H-indole-7-carboxylic acid (4-tert-butyl-benzyl)-[2-(3-trifluoromethyl-phenyl)-ethyl]-amide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(CN(CCc2cc(C(F)(F)F)ccc2)C(=O)c2c3[nH]ccc3cc(Cl)c2F)cc1 INCHI=InChI=1S/C29H27ClF4N2O/c1-28(2,3)21-9-7-19(8-10-21)17-36(14-12-18-5-4-6-22(15-18)29(32,33)34)27(37)24-25(31)23(30)16-20-11-13-35-26(20)24/h4-11,13,15-16,35H,12,14,17H2,1-3H3 INCHIAUX=IVQYHDLHNVAXDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267956 SCANS=4048 43.017895 76.648224 55.054001 114.805916 69.070953 155.948074 91.053719 592.483704 105.069595 3263.106689 107.086372 575.178528 117.070099 560.498474 119.085648 3367.005615 132.09314 3184.814941 145.100357 160.636093 147.116821 15549.802734 147.308212 11.975739 147.678253 82.088318 147.981857 10.493935 195.996277 112.42115 209.116852 50.99659 542.152405 10.506065 600.949097 10.493935 695.413757 10.493935 END IONS BEGIN IONS TITLE=CCMSLIB00016267957 PEPMASS=353.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=134516-99-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc2c(cc1)-n1cnc(-c3noc(C4CC4)n3)c1N1CCN=C21 INCHI=InChI=1S/C17H13ClN6O/c18-10-3-4-12-11(7-10)15-19-5-6-23(15)17-13(20-8-24(12)17)14-21-16(25-22-14)9-1-2-9/h3-4,7-9H,1-2,5-6H2 INCHIAUX=CLPSAAPUJUVQPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267957 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267957 SCANS=4049 32.932156 42.307087 38.057178 21.405891 39.023418 125.475716 41.039394 322.725067 44.049751 201.112732 56.050007 187.494431 69.033646 1865.931885 69.042709 208.516281 78.032509 57.087456 79.028633 98.454758 82.053749 101.58075 93.04512 61.004555 95.058311 67.705948 100.018852 62.691399 105.044006 71.068558 110.994789 39.265553 119.035126 113.581848 121.048943 141.481552 135.029053 134.477295 151.019043 98.087059 154.004898 70.107384 163.005722 416.393738 176.014038 48.368748 177.021179 87.039093 178.018005 168.900452 178.029205 153.5168 187.999527 224.43251 189.020203 56.34594 191.040009 57.237522 196.075455 61.791676 201.078323 47.322918 204.03125 578.641968 205.028275 61.764877 206.049103 912.673767 208.044434 99.467064 216.031906 76.299019 229.038696 63.872082 231.043106 2379.542969 233.039398 229.912567 234.077759 69.775711 241.029114 135.873047 242.035309 165.821625 243.052658 16.078827 244.037277 91.985672 244.051071 400.735443 246.055695 38.383186 250.096924 122.713142 256.040039 76.97245 257.060211 70.470131 258.054138 2116.776611 267.042084 83.401604 268.037598 195.854691 270.015259 118.505402 270.055542 863.810791 272.053741 106.418152 282.055969 346.411652 283.048798 942.426575 283.073761 48.129208 284.072418 96.249077 285.048279 100.79071 285.065033 14270.333984 285.082764 59.18615 286.048737 902.574158 287.086212 137.887772 287.612854 10.168796 288.046509 85.565987 297.063843 618.947632 298.047668 57.903648 298.085236 138.30162 299.063354 110.595184 299.076233 34.549751 301.075684 52.982834 308.073425 50.040604 310.050201 578.315857 310.067963 104.616188 311.044708 3300.55127 311.089691 38.887466 325.097473 618.731384 326.079254 102.438934 327.070068 84.188057 335.071625 73.936302 353.09082 7810.931152 353.113068 212.275009 354.084717 205.187943 355.076996 86.19471 END IONS BEGIN IONS TITLE=CCMSLIB00016267958 PEPMASS=369.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Centpropazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1 INCHI=InChI=1S/C22H28N2O3/c1-2-22(26)18-8-10-21(11-9-18)27-17-20(25)16-23-12-14-24(15-13-23)19-6-4-3-5-7-19/h3-11,20,25H,2,12-17H2,1H3 INCHIAUX=ZQPXSRTZFYHSFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267958 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267958 SCANS=4050 41.039886 220.662079 42.034496 980.20874 43.017673 61.604607 44.050011 296.790619 48.139709 15.731272 54.840618 18.20101 55.054394 272.034515 56.049927 2130.119141 57.033848 2053.233154 57.071793 31.527372 58.065212 442.332153 59.049427 351.907227 68.049637 260.018097 69.069397 156.299515 70.065193 7882.927246 70.074814 116.165413 71.060066 33.722153 72.081291 257.684265 77.0383 2268.596191 79.054321 655.366821 79.059593 68.397751 80.049095 80.867439 82.065483 918.808838 84.080589 968.645081 86.05999 239.293152 91.054771 1248.011597 92.04966 453.181396 93.069801 299.770905 94.064407 520.326965 95.049294 54.029404 96.080589 851.052673 97.076286 266.025421 100.07621 2016.198975 100.144157 30.623209 103.053955 1226.606689 104.025795 797.993591 104.049355 6295.576172 104.122368 15.2641 105.05632 731.785339 105.070061 1137.467041 106.064751 1969.007324 107.047432 177.705856 108.081825 100.497696 110.097427 60.642456 112.075409 104.845757 114.091263 1357.895508 115.054741 164.846451 117.057732 390.891327 117.069839 177.183197 118.064842 3206.915771 118.075256 175.937469 119.073196 929.891052 120.080658 13195.78125 120.093597 124.946213 130.064758 206.652756 131.062576 109.468102 131.081711 64.207138 132.081024 8856.731445 133.064713 836.50708 133.103241 26.766558 133.799698 12.478826 134.096725 826.430725 135.079422 207.429123 143.069717 75.938828 144.081055 777.467041 146.097061 268.684296 147.091797 495.670197 151.075058 209.171997 158.097916 116.780998 159.092041 1338.495728 160.099838 6390.912109 160.115753 123.343658 162.116165 176.756958 163.076462 470.868225 163.123444 437.269958 173.107971 974.516663 175.123383 7716.075195 186.115814 284.312836 188.131302 311.428253 189.092148 827.226807 199.121552 87.972626 201.139389 2287.73877 202.886063 16.85811 203.155243 291.483826 205.134186 392.860901 219.149521 6240.939453 220.100647 23.636892 220.158295 14.254568 240.981125 13.670091 247.150558 28.548439 250.143295 2970.267578 351.205414 677.004883 367.205719 81.879242 369.21756 10526.158203 369.238617 44.021362 531.903198 11.416153 END IONS BEGIN IONS TITLE=CCMSLIB00016267959 PEPMASS=443.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Verdinexor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1 INCHI=InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31) INCHIAUX=OPAKEJZFFCECPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267959 SCANS=4051 21.544752 18.782022 38.00473 75.808739 40.018818 2530.275146 40.024471 44.489151 53.002472 5724.393555 53.008545 111.197319 53.037521 54.514153 53.512703 14.129058 53.981316 12.063744 56.049076 72.460915 66.033958 125.115898 67.041061 75.306557 68.013283 5386.205078 68.02256 30.848925 78.033981 281.630249 80.049225 35.515816 83.060417 206.781326 93.044479 3073.03125 95.024521 727.444885 106.066544 42.613663 107.059998 200.187271 110.071167 5583.291504 119.060669 202.533493 120.055794 128.668381 132.054642 45.406277 134.070923 135.885559 144.056808 75.710495 159.06514 45.423256 162.065735 364.940369 186.078629 209.415375 240.024582 221.826523 282.046753 1384.341675 307.030334 1698.28479 307.05838 25.58452 333.906281 35.320057 334.028259 82.383171 334.041199 25466.970703 334.060303 76.634941 334.064148 51.491734 334.756134 18.247126 335.033844 168.29071 335.051453 18.274372 335.058716 16.007872 335.075287 14.252216 335.255463 28.621538 335.465454 22.43041 335.68573 23.105682 336.13028 29.13612 345.260651 11.133691 387.213226 53.803329 405.074799 61.575706 405.091522 98.138115 425.098053 212.265503 443.103882 278.491669 END IONS BEGIN IONS TITLE=CCMSLIB00016267960 PEPMASS=384.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Losmapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ncc(C(=O)NCC(C)(C)C)cc2)cc(C(=O)NC2CC2)cc1F INCHI=InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=KKYABQBFGDZVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267960 SCANS=4052 39.0229 113.513809 43.055557 541.248718 56.013401 442.989258 57.034527 62.964348 57.06995 167.012146 58.029243 66.637444 71.084442 149.49913 72.089386 71.008194 78.035416 72.58815 80.049118 61.712425 108.043915 65.380165 109.046112 41.416298 121.037987 71.417755 147.047562 141.746765 147.055099 31.158298 148.06134 75.571121 157.046448 109.242081 158.052002 61.807312 159.061356 239.744324 160.055435 19.411451 166.066284 205.652023 183.432693 23.682884 184.05629 1043.776123 185.063736 4860.041016 193.053375 56.411819 199.07782 57.405151 200.087265 41.725445 201.084259 57.628178 211.804062 34.714863 212.05072 311.443604 213.058914 679.568909 214.06694 2085.483154 228.066086 115.661217 229.075745 701.897339 231.087738 111.984116 243.091553 252.941742 257.069183 54.959076 270.117401 42.044937 298.146515 98.605026 298.155853 41.810154 299.155029 11079.357422 299.179352 48.667671 299.288116 15.867061 300.144928 75.46553 300.172943 119.150612 327.150085 38563.253906 327.170319 277.757172 328.201416 34.620129 328.268799 43.180626 328.497223 35.767941 328.568146 33.138866 328.799438 25.717848 329.003021 10.64933 329.306549 17.508053 329.332123 36.098122 384.208679 869.783386 384.236603 32.374802 END IONS BEGIN IONS TITLE=CCMSLIB00016267961 PEPMASS=411.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PA 1297 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1 INCHI=InChI=1S/C14H11F3N4O6/c15-14(16,17)27-9-3-1-2-8(4-9)18-13(22)26-10-5-20-6-11(21(23)24)19-12(20)25-7-10/h1-4,6,10H,5,7H2,(H,18,22) INCHIAUX=NZDYNTIKGPFZCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267961 SCANS=4053 82.944641 43.317394 104.009109 33.684452 154.939194 15.044755 225.071808 31.34478 END IONS BEGIN IONS TITLE=CCMSLIB00016267962 PEPMASS=623.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MEN11467 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(CC(=O)N(C)C(Cc2cc3ccccc3cc2)C(=O)NC2CCCCC2NC(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C38H40N4O3/c1-25-15-17-26(18-16-25)23-36(43)42(2)35(22-27-19-20-28-9-3-4-10-29(28)21-27)38(45)41-34-14-8-7-13-33(34)40-37(44)31-24-39-32-12-6-5-11-30(31)32/h3-6,9-12,15-21,24,33-35,39H,7-8,13-14,22-23H2,1-2H3,(H,40,44)(H,41,45) INCHIAUX=JXDKAWGCUBTYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267962 SCANS=4054 67.48085 10.343241 437.243805 10.656759 559.359009 37.459267 621.378784 132.929993 624.297974 2057.469727 734.942322 13.432408 END IONS BEGIN IONS TITLE=CCMSLIB00016267963 PEPMASS=601.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MEN11467 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(CC(=O)N(C)C(Cc2cc3ccccc3cc2)C(=O)NC2CCCCC2NC(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C38H40N4O3/c1-25-15-17-26(18-16-25)23-36(43)42(2)35(22-27-19-20-28-9-3-4-10-29(28)21-27)38(45)41-34-14-8-7-13-33(34)40-37(44)31-24-39-32-12-6-5-11-30(31)32/h3-6,9-12,15-21,24,33-35,39H,7-8,13-14,22-23H2,1-2H3,(H,40,44)(H,41,45) INCHIAUX=JXDKAWGCUBTYFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267963 SCANS=4055 43.018436 103.872131 62.708233 23.585918 98.096954 331.070801 105.07 4082.978027 105.965202 18.10524 105.995003 16.031256 115.122749 753.438293 125.096138 171.979614 125.107109 205.531158 143.085617 284.616272 144.044678 822.203491 153.069504 972.930237 155.085892 261.059723 169.090408 75.877266 174.091095 115.056885 181.063141 215.708572 184.112564 33348.398438 184.128983 422.034576 184.506012 23.001438 184.513702 26.714966 184.867004 19.922007 185.036865 34.547844 185.606522 36.53598 186.13765 10.883695 194.096573 1048.79248 212.10759 1625.016235 258.164551 98.404266 316.169067 1654.822998 344.164673 1721.499146 542.329895 16.7512 END IONS BEGIN IONS TITLE=CCMSLIB00016267964 PEPMASS=455.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Octimibate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1 INCHI=InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33) INCHIAUX=JJNUVQIGQRFZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267964 SCANS=4056 39.023186 355.573029 41.039207 363.548279 43.018391 313.647736 45.033718 119.494659 51.02346 180.793289 55.018127 921.042725 55.054577 13679.953125 55.062363 140.63707 57.033653 140.206451 57.070477 193.053375 59.049473 845.042725 65.03891 234.163757 67.053925 535.725464 69.033516 202.248901 69.069641 993.014038 73.028564 86.398598 77.038757 7897.115723 79.054298 1778.796509 81.07003 1406.949951 82.073692 76.106743 83.049332 540.266846 83.085625 4235.523438 87.043907 149.9823 89.038506 183.597763 91.054047 2430.478027 92.049408 804.050476 93.052383 161.153091 95.048851 321.153351 97.101326 2570.688965 101.09626 362.483978 104.049927 2449.946777 104.064255 72.145798 104.881447 122.245506 105.020599 133.654785 105.03347 58073.417969 106.072609 99.953659 107.084694 740.080017 115.053688 260.640472 116.049469 3897.500244 116.057251 124.48838 117.058029 603.864624 120.042686 181.462646 125.097244 448.056213 132.044617 1278.168091 133.04747 108.021347 134.060638 148.640457 141.069321 244.206711 151.053452 217.63707 151.834488 79.138763 152.062363 3751.140137 153.076096 147.241867 158.047058 85.740173 165.055679 111.377243 165.069656 8250.322266 165.085571 156.957306 167.08551 33026.617188 167.101151 345.775574 177.070435 1210.028564 178.077438 1671.393677 179.073624 91.989326 179.08223 422.606079 180.081406 2659.195801 182.097717 831.240845 190.066162 709.056519 191.072403 410.921631 192.08075 4198.563477 192.097626 68.864876 193.088974 17483.361328 193.112259 91.836243 194.032242 81.252541 194.096558 23952.523438 194.113403 237.646683 196.084244 77.064049 202.080673 64.170792 205.09024 68.839882 206.084076 1328.590088 207.092056 5539.912598 208.075806 1465.802124 210.095078 260.864624 217.076797 1664.286621 218.078735 78.277534 221.085052 187.786514 225.10997 73.327515 235.086884 6213.680664 243.115402 235.576416 253.103302 323.493073 254.095871 253.279373 255.104462 158.629791 268.110779 391.145782 269.116211 213.861816 269.122833 164.774994 270.127838 5473.010254 285.138977 545.324158 286.142029 82.053375 312.107147 105.946625 312.125427 2768.640869 312.469391 90.384277 313.013763 74.797371 313.025604 160.528931 313.037292 170.85759 313.05545 183.761551 313.072632 142.602341 313.094696 380.910675 313.110016 284.889862 313.133636 342639.65625 313.155029 32675.724609 313.28833 375.5383 313.647705 587.195801 313.949493 66.551682 314.109589 191.270248 325.13324 154.12471 409.228271 746.223511 437.228882 183.634659 455.232056 632.600525 456.238922 352.109222 565.780029 75.188492 END IONS BEGIN IONS TITLE=CCMSLIB00016267965 PEPMASS=475.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL287614 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1 INCHI=InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29) INCHIAUX=HKBQMUGJGVGZIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267965 SCANS=4057 42.029396 104.755852 43.024235 242.001953 43.02758 78.197639 44.031807 99.193092 44.044914 697.069763 56.046112 913.527771 59.044567 375.496033 60.052692 975.811096 69.055183 423.037018 69.067551 75.40715 72.053215 1640.86145 72.065887 236.804764 74.06926 260.611176 80.048439 111.517426 81.067993 247.841003 82.063416 776.507935 82.075775 116.590782 84.053734 1753.052246 84.078766 1062.158813 86.069412 2413.476318 87.066429 114.321632 88.085365 2333.634766 91.052727 5872.630859 91.067787 158.921234 95.071823 2534.018799 95.08065 156.626465 96.065529 91.118378 98.070557 602.218994 98.095024 2227.523682 99.077728 1735.579834 107.059914 341.500793 108.043083 109.829086 108.06765 230.600754 109.075966 375.497192 112.08625 394.507019 113.107758 203.35527 115.122551 64.851212 120.067848 163.255066 121.075027 142.955261 122.083084 186.366531 123.090927 2328.515137 123.102638 63.148178 124.063049 255.363739 124.075294 249.712112 124.086166 502.165649 125.070732 521.522583 126.101936 21983.330078 127.099174 278.089813 135.055115 149.881454 136.062988 4667.01123 137.079559 130.334198 137.095566 237.582504 138.102722 862.903931 140.117737 4827.307617 140.928497 41.102863 141.102036 7573.663086 141.110107 88.557098 141.116364 247.830185 151.04483 81.613174 151.050629 46.781891 151.112091 89.839493 153.113846 957.250244 153.125061 54.810291 155.112228 203.079117 155.128922 2625.502441 157.144135 1725.626831 157.155502 71.976913 164.05777 6293.060547 164.920059 30.453436 165.065506 12242.516602 165.081116 70.969368 166.09761 528.771667 167.081055 165.06366 168.082718 115.157074 169.121002 79.418411 181.085114 516.513672 183.123795 58323.503906 183.141327 513.968872 183.151108 31.107067 183.684448 52.719784 183.889618 17.027954 184.060852 14.451957 184.202393 18.045887 184.240524 36.462963 184.750397 24.083651 196.132278 760.814087 197.108566 112.182838 199.120789 197.625076 207.973434 21.797089 211.016556 145.717606 227.118729 648.692017 230.167923 136.65921 235.13147 285.013092 255.113449 8567.80957 256.674957 28.095407 259.156158 349.379608 263.150269 55.133709 277.16629 869.427307 280.108185 77.362274 302.181793 133.889481 303.169312 3861.501221 304.180237 131.750702 304.196777 13.694318 305.172546 1816.908203 305.18811 86.049522 305.226532 116.290359 319.075073 4093.312256 319.189789 252.405914 319.899719 74.534996 320.196228 72172.3125 320.216766 1121.638916 320.527222 20.534573 320.715271 20.661949 320.726135 63.085411 321.145233 20.848898 321.379791 38.168194 321.437836 69.67289 321.478333 32.053463 321.536133 30.961769 322.4328 47.067734 323.112366 18.691618 394.224854 384.467743 411.250702 2666.91333 412.228638 89.530006 433.191559 1057.941528 475.175751 63.1772 475.186127 41.73613 475.211914 33061.734375 475.235718 228.569351 476.23996 98.395462 477.208435 1338.793457 478.993927 29.492184 END IONS BEGIN IONS TITLE=CCMSLIB00016267966 PEPMASS=414.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=miconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc(Cl)c(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 INCHIAUX=BYBLEWFAAKGYCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267966 SCANS=4058 20.774254 11.0 22.249231 11.0 43.012768 125.0 45.070534 11.0 51.941139 11.0 57.066628 101.0 69.042175 2004.0 69.052399 71.0 70.665848 40.0 79.347916 108.0 81.042244 534.0 81.051308 29.0 82.051315 588.0 84.901199 122.0 89.037575 113.0 96.982063 82.0 98.998589 144.0 101.285469 26.0 114.099152 11.0 122.998749 1282.0 123.010841 83.0 124.999443 119.0 132.960541 133.0 137.092941 89.0 158.832932 23.0 158.91806 74.0 158.959641 100.0 158.965576 125.0 158.975739 52315.0 158.987793 114.0 158.990417 115.0 159.068558 30.0 159.108185 48.0 159.17952 125.0 159.320236 20.0 159.429291 23.0 159.522507 12.0 159.593933 48.0 159.697128 26.0 159.726898 33.0 159.849991 51.0 159.871826 71.0 159.89566 13.0 159.998947 69.0 160.006897 14.0 160.060547 20.0 160.173828 12.0 160.269562 34.0 160.301071 13.0 160.438309 40.0 160.973206 9316.013672 161.368698 24.0 161.877853 21.0 161.889847 43.0 161.963791 37.0 163.502533 40.0 170.976578 81.0 173.981873 119.0 186.977249 93.0 213.040298 76.0 227.012268 441.0 229.277618 11.0 238.554108 119.0 239.014404 135.0 259.259796 102.0 281.97052 60.0 281.978424 90.0 283.967865 73.0 316.948425 69.0 318.942383 56.0 414.993042 3391.69043 415.01767 36.0 415.92688 71.0 416.420288 20.0 416.989777 1936.51123 418.005066 17.0 419.251923 44.0 419.718353 27.0 427.524994 11.0 880.204529 11.0 932.64679 11.0 979.176147 82.0 1057.224854 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267967 PEPMASS=616.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=793669-59-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CC(COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1 INCHI=InChI=1S/C31H35Cl2N3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40) INCHIAUX=UPEGZTKVOGNGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267967 SCANS=4059 55.050896 778.479858 71.047432 122.863014 74.057846 116.643082 79.052292 143.326965 80.048042 175.947571 81.068214 1966.921753 81.07959 33.53928 82.063065 3064.553711 83.047684 153.108307 83.189171 14.924342 95.048943 62.371006 97.06366 125.62175 100.074837 3905.650879 109.064537 537.44574 114.090698 8371.395508 114.09951 88.69297 114.108078 60.957241 119.0849 66.090286 123.079636 167.368668 127.074677 64.645988 130.065796 83.166206 131.933868 62.488903 132.079956 1092.2323 132.101532 15957.250977 132.109467 65.570312 132.114273 194.128952 158.04657 120.602158 158.05986 22788.59375 158.075134 225.44516 159.139267 43.611801 172.109573 91.322708 198.08934 68.054291 315.065094 184.023224 359.033295 141.752045 359.039734 73.768829 361.028015 116.90062 432.089172 90.144279 458.104736 194.090057 472.119995 3899.653076 474.115875 3033.001221 490.1297 4688.709473 492.12561 2863.238525 492.167023 26.811363 494.046875 15.087659 END IONS BEGIN IONS TITLE=CCMSLIB00016267968 PEPMASS=385.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=162054-19-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 INCHIAUX=JHBIMJKLBUMNAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267968 SCANS=4060 305.070282 154.566925 307.082245 225.022247 365.057098 146.481079 385.065002 451.14621 END IONS BEGIN IONS TITLE=CCMSLIB00016267969 PEPMASS=346.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clopamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCCC(C)N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1 INCHI=InChI=1S/C14H20ClN3O3S/c1-9-4-3-5-10(2)18(9)17-14(19)11-6-7-12(15)13(8-11)22(16,20)21/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,20,21) INCHIAUX=LBXHRAWDUMTPSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267969 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267969 SCANS=4061 37.001511 109.888435 38.010044 156.982635 39.017719 323.80542 41.033386 1325.996826 42.029163 371.436249 43.024616 449.943604 43.039726 102.620453 43.049629 171.266891 44.008369 149.859192 44.044243 487.746948 53.034912 653.387512 55.014141 106.545067 55.0508 19844.601562 55.060017 190.552704 55.26672 14.777624 56.046043 1360.432861 56.277458 27.084543 59.020329 196.954178 63.020317 58.946335 67.051384 292.297729 68.045837 63.299408 69.067276 3033.520752 70.062088 1164.512085 78.032639 109.137787 78.038933 101.845322 79.978134 87.286057 81.067741 136.174271 82.06398 153.106201 84.079117 911.734802 85.037766 149.060745 90.031952 1187.63147 93.032463 189.097061 97.100189 1378.237427 98.095139 9415.514648 98.998367 4122.404785 99.090103 57.172474 100.995262 766.723389 105.043419 461.283447 108.98288 394.075043 110.998497 1358.430786 111.013206 45.932877 111.104637 154.705429 112.111176 4598.429199 112.121742 64.899284 114.010483 645.280518 114.996033 115.847816 116.00692 104.910538 117.057243 646.164246 118.027473 137.117111 118.052208 185.279037 119.036087 320.629883 123.994102 1477.073608 126.009682 2466.885498 126.994888 129.04953 128.00592 327.65744 131.047134 181.403381 134.046051 215.436722 136.979248 289.733551 137.004303 158.328522 137.986267 4378.734375 137.994019 92.474846 139.004166 843.339539 139.984421 466.989838 141.020126 1008.349304 142.005569 481.708038 142.989426 382.962128 150.010483 244.053467 151.989502 1237.043091 152.00769 102.863297 153.985489 81.701706 154.006027 250.809967 166.017853 172.679352 168.936859 11.825457 169.006699 147.161804 169.016388 8445.832031 171.012329 1005.321838 174.96106 1209.551636 176.955795 179.239288 178.003311 84.741913 191.987183 704.325928 193.986572 197.730087 195.032883 508.162018 199.952744 93.293228 216.984375 386.479187 217.967117 2396.176514 219.963806 361.354462 231.994675 151.167007 232.960403 13.391932 232.978287 2111.436768 234.977158 309.038483 234.991867 167.497238 250.004715 22178.128906 250.024521 40.771931 250.774826 22.288054 251.565033 10.722783 252.00209 2277.325439 252.87236 25.631025 261.020874 61.166481 276.02063 1706.68457 290.035217 292.95459 304.052429 155.914536 344.082214 304.4534 346.098633 9739.587891 346.124664 53.345623 END IONS BEGIN IONS TITLE=CCMSLIB00016267970 PEPMASS=377.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3398488 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1 INCHI=InChI=1S/C19H32N6O2/c1-2-3-13-27-18-23-16(20)15-17(24-18)25(19(26)22-15)12-6-4-5-7-14-8-10-21-11-9-14/h14,21H,2-13H2,1H3,(H,22,26)(H2,20,23,24) INCHIAUX=SUMKUTZWHWYBKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267970 SCANS=4062 39.017879 192.491119 41.033615 333.88736 42.029289 390.274292 43.048992 98.766037 44.044861 909.072571 53.035469 105.053253 55.026585 288.142029 55.050922 1594.622925 56.046124 2136.216797 57.066624 338.393127 58.061749 117.043892 67.051781 314.895355 68.046867 72.862549 69.067688 2434.033203 70.062851 1308.29834 71.082542 115.546852 79.052032 220.933762 80.022362 85.755478 80.04818 70.538872 81.068138 1072.018555 82.038795 428.574036 82.062859 698.355225 83.083702 829.506165 84.079376 2393.134277 84.08873 78.946869 85.091248 75.620277 86.094872 125.670082 91.052444 74.691788 95.083496 494.60434 96.079269 114.993156 97.049614 243.780197 97.099693 104.236092 98.034065 766.595276 98.094971 1878.550903 99.02858 84.306755 100.049736 159.426468 108.020149 59.67514 110.034042 61.635941 110.092697 91.116295 112.111328 2942.959717 113.120262 60.082497 119.083183 32.06406 123.11644 147.483154 125.045052 5515.859863 125.060562 126.046181 126.041161 48.378525 126.127258 249.107422 135.069962 57.966549 136.087036 79.299751 137.131561 76.87632 140.055832 69.697716 140.143448 710.834961 150.041183 59.541294 150.127411 90.851006 151.024429 757.61792 151.060272 85.224442 152.142349 171.758408 154.158936 5984.344727 154.169617 29.462336 155.155365 20.444536 155.16954 43.229099 168.051544 3885.480469 168.062775 40.141335 168.174835 1179.516968 179.154892 352.005035 180.052826 82.024361 181.105896 51.608498 181.123108 23.252193 181.169907 10274.476562 181.186844 35.483402 196.14212 49.216576 196.187439 51.856377 207.088364 109.151611 207.151093 59.719505 208.182571 135.17041 210.220978 675.077515 224.116394 96.765503 237.231873 911.696716 251.187103 1402.796143 253.202545 186.648941 259.156128 20.602468 261.171844 532.967896 276.177368 31.302011 276.183167 115.491455 278.161865 38.126457 278.197723 5237.35498 278.222229 57.764221 279.768982 27.153357 292.176941 518.854858 292.186951 52.202408 292.260315 12.286706 293.208282 173.72496 303.193878 511.460358 304.172943 78.583534 304.181 130.62973 307.248444 504.632629 319.188477 694.808899 320.197906 168.142548 321.187653 55.440716 321.203278 18679.371094 321.221924 229.664993 321.664368 11.472696 322.21759 129.341293 334.259796 2026.233765 335.249298 44.985332 375.251709 152.338394 377.244568 54.905983 377.265472 8384.375977 378.296204 61.298729 378.478333 16.987692 END IONS BEGIN IONS TITLE=CCMSLIB00016267972 PEPMASS=555.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=581106-09-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(C)c2c(cc1C)nc(COC(=O)NCCO)n(-c1ccccc1S(=O)(=O)NC)c2=O INCHI=InChI=1S/C24H28N4O8S/c1-5-35-23(31)20-14(2)12-16-21(15(20)3)22(30)28(19(27-16)13-36-24(32)26-10-11-29)17-8-6-7-9-18(17)37(33,34)25-4/h6-9,12,25,29H,5,10-11,13H2,1-4H3,(H,26,32) INCHIAUX=PMBUDILHPXTDNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267972 SCANS=4064 192.063339 30.229319 438.108978 2510.931152 440.089478 27.64036 440.108215 104.657288 468.11972 1349.222778 469.156677 21.249992 470.104706 19.842607 555.150024 647.377014 556.137573 28.264372 END IONS BEGIN IONS TITLE=CCMSLIB00016267973 PEPMASS=533.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=581106-09-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(C)c2c(cc1C)nc(COC(=O)NCCO)n(-c1ccccc1S(=O)(=O)NC)c2=O INCHI=InChI=1S/C24H28N4O8S/c1-5-35-23(31)20-14(2)12-16-21(15(20)3)22(30)28(19(27-16)13-36-24(32)26-10-11-29)17-8-6-7-9-18(17)37(33,34)25-4/h6-9,12,25,29H,5,10-11,13H2,1-4H3,(H,26,32) INCHIAUX=PMBUDILHPXTDNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267973 SCANS=4065 42.028988 51.14402 44.045067 633.002625 65.036369 316.590881 70.026932 324.505707 70.076561 32.086212 88.037308 172.143784 91.051422 76.989258 92.047562 574.769104 93.031227 489.083405 93.036552 99.680878 95.066208 44.413986 104.049759 95.176285 106.064651 55.483307 108.0438 249.393372 116.051041 52.47789 118.027954 117.43737 118.064545 58.676601 120.044563 67.558128 120.080383 55.877773 124.021194 82.642998 132.044189 559.61438 133.075439 198.137955 136.021805 331.399597 138.000534 85.529472 140.01535 211.982361 143.061462 42.140644 145.075623 84.195831 148.076782 62.618259 150.000687 563.205017 156.012024 308.575317 160.037903 52.401573 174.055649 53.640579 178.03215 111.988838 182.009857 43.482861 184.040817 363.536194 186.053009 154.856262 190.051437 70.276741 192.06395 92.858414 200.033554 140.59848 201.062714 149.20816 202.049164 315.68222 203.0811 47.604382 204.065201 259.018311 218.04538 415.716339 219.089111 68.017593 220.094757 178.041992 222.022964 53.675922 230.082153 107.72229 232.100327 89.472542 234.091721 39.346947 246.077103 277.022858 246.084763 67.350754 247.069244 77.873627 250.050827 83.508003 259.108185 104.585625 260.09491 157.443634 261.092957 77.188385 261.122894 70.043045 263.118011 208.177063 265.097839 19.448223 273.124207 80.583229 275.082214 44.124634 277.099487 37.975891 289.121979 116.448189 293.093475 600.17572 295.053375 64.26902 295.107605 32.516266 304.08609 29.313278 305.084656 100.216141 305.093384 798.215698 307.108032 638.225769 309.087524 41.874279 313.06369 50.403316 320.083435 187.923035 320.11377 42.285423 321.029846 31.434109 321.121552 387.241425 323.048798 243.630569 323.101776 630.46521 325.062408 82.496231 333.123138 849.850891 334.116333 106.586632 334.127167 975.979492 337.064636 104.835556 337.116425 340.627716 337.146423 51.090256 341.053314 72.417526 341.059357 266.12912 343.074951 214.763 348.108429 51.447086 349.112671 22.790041 349.120941 292.945984 349.138428 43.508408 351.134491 370.454224 352.09079 271.341217 357.05365 393.638672 362.150116 2291.513672 363.143066 68.178574 364.073669 780.924133 369.052094 116.959511 369.090271 418.882843 378.148499 29.167204 382.083405 82.195068 385.084473 2581.959473 385.102783 67.93541 387.062927 292.12677 387.067261 544.008789 388.133575 128.48877 392.101562 229.446732 397.085541 1135.511963 399.095306 113.265648 400.096436 1521.066772 410.117859 549.855164 415.095917 12285.483398 415.121918 28.13732 415.143799 30.010798 417.087952 140.000732 428.015503 37.007961 428.111023 129.264053 428.126831 8512.800781 428.152649 135.689346 429.944519 22.500032 430.116302 48.101875 430.246124 21.752678 433.104492 117.19828 441.074402 466.658539 446.138062 10688.855469 446.167542 59.719078 448.124542 37.487007 448.136658 194.488052 459.083862 39.70739 472.117432 4073.293945 474.134918 36.202328 502.119293 21.043106 502.127777 110.127495 533.161072 208.086823 533.177002 33.599701 END IONS BEGIN IONS TITLE=CCMSLIB00016267974 PEPMASS=445.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NITROMIFENE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1 INCHI=InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3 INCHIAUX=MFKMXUFMHOCZHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267974 SCANS=4066 41.020641 68.533386 41.033363 46.242653 42.029049 404.761871 43.037098 758.117432 55.050797 1279.527588 56.046028 5038.03125 58.062332 247.305176 69.053703 62.861244 69.067398 1062.69812 70.062691 12920.574219 70.069359 99.468307 70.562889 13.229079 71.065285 58.377018 71.079666 272.027252 72.078362 81.572319 77.036377 66.625496 84.079285 1076.057373 91.051949 74.441902 96.079514 587.862305 98.08313 96.196648 98.087418 116.797188 98.095375 47939.984375 98.106178 603.590088 98.168945 10.187916 98.333344 12.501037 98.690521 25.805803 98.71862 26.811924 98.853813 28.659615 98.907974 10.34618 99.115318 13.891424 99.360428 12.548363 105.03199 63.773613 119.048996 32.322601 135.044052 106.63591 191.130249 313.4711 208.089447 72.703796 209.096588 51.463737 270.103485 39.517227 287.105347 24.892057 289.120911 261.432709 296.120636 62.924271 299.141876 53.674767 300.115875 240.34166 302.13031 776.46344 303.126495 121.370514 313.116089 63.967014 322.178162 100.85009 326.174072 748.591675 327.138458 236.590088 328.140869 75.002289 358.180237 88.893372 398.211212 3539.83667 445.213043 2139.580566 END IONS BEGIN IONS TITLE=CCMSLIB00016267975 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=199294-70-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CNC(=O)Cn2c(C)cnc(NCCc3ccccc3)c2=O)ccc(N)n1 INCHI=InChI=1S/C22H26N6O2/c1-15-12-26-21(24-11-10-17-6-4-3-5-7-17)22(30)28(15)14-20(29)25-13-18-8-9-19(23)27-16(18)2/h3-9,12H,10-11,13-14H2,1-2H3,(H2,23,27)(H,24,26)(H,25,29) INCHIAUX=PVDHYBJORRALSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267975 SCANS=4067 79.020424 87.139099 121.076027 600.566895 270.124451 122.52932 END IONS BEGIN IONS TITLE=CCMSLIB00016267976 PEPMASS=449.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4065169 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1 INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29) INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267976 SCANS=4068 67.041496 227.879822 143.072449 293.918579 169.07515 2869.824463 169.08812 179.217957 170.083389 28746.132812 170.099487 160.372696 181.07399 54.391022 201.082123 6521.381836 280.067505 6855.01123 449.145477 905.319458 END IONS BEGIN IONS TITLE=CCMSLIB00016267977 PEPMASS=505.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31) INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267977 SCANS=4069 42.033726 140.863419 44.049126 837.450562 45.034523 198.481461 55.042477 75.634796 56.049492 2888.584717 57.045578 61.357979 57.056923 182.050476 58.064873 3255.813721 58.073895 33.531578 68.049118 327.790344 70.064972 3736.334229 71.061111 138.28923 72.043137 86.132027 72.081314 318.615845 74.059875 347.16745 82.06488 159.902786 83.05957 115.228058 83.072594 142.710022 84.067818 3115.014404 84.080696 150.005463 85.076019 288.805481 85.47345 13.194361 86.059746 690.762024 88.075523 3384.868164 88.082359 121.151138 94.064758 157.273285 95.059929 42.933743 97.075714 2294.314453 97.085648 47.804729 99.091209 41781.726562 99.099365 152.642563 99.103371 363.496948 99.380264 56.796928 99.671524 24.289381 99.875633 31.38266 100.041031 23.429306 100.075722 955.177673 100.088211 362.844391 100.099045 1144.396484 100.112793 31.404644 100.811096 24.848808 111.091385 635.4375 112.099564 2200.406738 113.107391 1105.379761 127.086494 223.775772 129.102066 3572.057861 130.11084 266.799652 166.100571 121.887375 175.053116 51.151352 193.065781 112.801758 283.11792 1033.233887 283.126404 74.819801 297.132904 223.14122 299.114319 303.385284 309.134369 23.93194 310.140656 10.888217 311.149506 2304.578369 312.156677 314.522156 327.144196 91.3591 329.157196 91.938141 375.10968 230.334869 377.128052 908.334717 378.11911 43.266094 418.156158 121.076683 423.243958 71.749725 461.196655 832.957886 487.212097 5231.066406 505.007568 46.540524 505.222626 12032.496094 505.259094 23.685101 505.596191 34.36203 506.204681 56.398907 506.656219 40.603779 506.68335 42.096066 507.137695 16.115799 507.248413 43.90062 507.832916 23.594059 END IONS BEGIN IONS TITLE=CCMSLIB00016267978 PEPMASS=416.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=T-82 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12 INCHI=InChI=1S/C26H29N3O2/c1-31-25-21-9-5-6-10-22(21)27-23-18-29(26(30)24(23)25)16-13-19-11-14-28(15-12-19)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3 INCHIAUX=UQMVECQBCVBXGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267978 SCANS=4070 91.053734 2264.978516 324.170593 302.929474 416.232452 529.00238 END IONS BEGIN IONS TITLE=CCMSLIB00016267979 PEPMASS=375.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Evocalcet [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12 INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28) INCHIAUX=RZNUIYPHQFXBAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267979 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267979 SCANS=4071 56.050041 130.166916 68.049393 94.019768 70.065269 56.658463 77.037888 1498.893921 79.052856 48.055023 103.051529 38.213493 106.065041 78.135101 115.003021 45.965672 115.054207 2820.567139 115.06501 101.134903 127.054092 1423.257812 129.069672 4447.782715 130.064789 1122.553467 135.044373 126.721245 143.072128 42.367489 144.079865 66.322105 145.064606 390.166016 145.084991 38.029274 149.058929 20.296606 151.059845 56.025639 152.059784 89.000984 153.069489 8504.12207 153.082397 46.945877 154.088943 62.187469 154.884201 14.262076 155.058823 168.958557 155.070419 154.615112 155.085297 87321.257812 155.100586 1102.121094 155.110046 12.048957 155.182495 13.329509 155.189789 15.825428 155.300415 49.299168 155.446732 28.944672 155.454224 29.145407 155.761124 31.869438 155.765289 21.021275 155.817078 16.516594 155.932648 21.151499 155.939087 23.239603 156.040085 33.343159 156.04837 15.090551 156.066132 48.634468 156.079071 247.629395 156.184708 17.412613 156.28801 25.397917 156.408646 17.501978 156.488724 28.217842 156.621384 22.783731 156.642853 16.273502 156.78154 13.021667 158.095123 462.935272 162.054764 266.940857 164.070435 1032.30542 186.0905 87.707588 193.09845 155.433456 202.085968 776.484558 204.08905 19.861774 204.101639 6046.188477 204.117584 34.841484 205.096664 97.375198 219.112625 687.283997 221.128723 3538.848145 221.13736 107.631546 221.14566 74.594688 END IONS BEGIN IONS TITLE=CCMSLIB00016267980 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DMP-695 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21 INCHI=InChI=1S/C19H24ClN5O2/c1-11-6-12(2)17(15(20)7-11)22-19-18-16(8-13(3)21-19)25(24-23-18)14(9-26-4)10-27-5/h6-8,14H,9-10H2,1-5H3,(H,21,22) INCHIAUX=ZQDGDIAWYBGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267980 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267980 SCANS=4072 39.021595 57.619949 41.038139 76.538139 42.035248 204.706589 45.033577 5081.522949 45.037884 121.392632 45.04245 136.687317 66.033875 143.222778 70.065559 226.874435 71.049133 860.144409 73.065041 126.019379 76.017555 86.933044 78.034019 192.319183 80.048187 212.924789 91.054161 181.460663 93.044327 109.283638 94.065964 229.8078 95.059212 836.983093 96.047592 63.338188 103.028229 289.678284 103.074608 122.102028 104.047974 85.908043 105.071404 127.798325 119.060066 219.983109 120.055153 5420.768066 120.066071 203.904129 121.049622 154.602753 121.080093 81.020966 127.029709 91.039742 129.07193 155.348709 131.07309 168.769562 133.07608 87.657967 139.030609 214.719894 145.076035 123.558723 154.040863 471.910858 154.047256 132.415649 156.038956 194.718155 156.081192 670.534058 182.081955 47.532425 183.090332 78.567581 192.067184 398.96109 197.107956 336.512146 209.095734 815.411865 209.108994 118.930962 210.115997 57.317444 211.123734 133.226517 221.097046 93.488007 223.110931 153.290237 224.118851 2179.847656 227.117111 105.908409 236.118973 329.784576 238.134003 533.345703 245.069855 934.713867 247.064468 76.57254 249.128052 92.500999 250.136017 424.146057 251.11142 69.640686 252.11586 141.176132 252.126694 1202.10376 259.087769 548.51239 262.085938 346.351685 262.096069 167.307678 262.136719 136.653381 263.137695 377.441132 266.128204 570.169189 266.140991 149.423447 272.09549 471.496216 274.111603 581.731567 275.081757 40.262154 280.144165 85.376602 285.100067 85.399719 286.109741 286.120361 288.100922 8655.288086 289.076874 18.049738 289.114441 251.140213 289.376587 18.109924 294.159943 150.549545 298.110779 515.622192 300.12793 192.103378 302.10553 3473.318604 302.114288 444.227173 303.124176 119.74144 304.091553 88.484291 304.100189 261.401978 314.104797 54.568184 316.11734 177.880814 318.136749 347.299927 330.139893 141.049805 332.118378 482.565369 334.111938 56.443604 354.19162 927.590027 390.168915 14283.540039 489.920624 58.995419 END IONS BEGIN IONS TITLE=CCMSLIB00016267981 PEPMASS=430.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GNF-6702 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5ccccn5)cnc4n3)c(F)cc2)o1 INCHI=InChI=1S/C22H16FN7O2/c1-12-19(32-13(2)26-12)21(31)27-15-6-7-17(23)16(9-15)20-28-22-25-10-14(11-30(22)29-20)18-5-3-4-8-24-18/h3-11H,1-2H3,(H,27,31) INCHIAUX=WXZFCGRYVWYYTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267981 SCANS=4073 55.017662 35.550442 68.049164 147.552963 96.044128 423.977905 98.059525 317.584442 156.056076 79.320236 333.091003 446.1651 389.116364 22.937809 430.13974 645.267822 END IONS BEGIN IONS TITLE=CCMSLIB00016267982 PEPMASS=346.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Secoverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1 INCHI=InChI=1S/C22H35NO2/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3 INCHIAUX=WAVYHSURRZBQKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267982 SCANS=4074 41.039242 144.885895 43.056808 110.298492 55.017979 104.750801 55.054512 282.125977 67.053596 133.26152 69.068985 293.738007 71.048851 3507.717041 77.037834 891.230469 79.054779 543.827026 81.069153 332.155579 83.085106 1433.005005 85.064003 107.763123 91.053215 3887.682129 93.069122 1215.74707 107.084892 149.787766 108.056458 240.765854 109.064713 536.74762 117.069191 265.861237 119.048744 82.203102 121.06459 24920.537109 121.080879 441.434143 134.071518 438.879486 135.115265 444.63028 135.123505 82.704704 149.095901 9302.395508 149.109604 154.87677 153.127228 2999.652832 346.273224 451.519836 END IONS BEGIN IONS TITLE=CCMSLIB00016267983 PEPMASS=565.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valnemulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37) INCHIAUX=LLYYNOVSVPBRGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267983 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267983 SCANS=4075 39.023849 106.93293 41.039684 75.336319 43.0187 245.723938 43.054279 84.176094 46.029041 94.79805 55.017353 126.705376 55.054062 2948.978027 57.069534 250.460861 58.994961 209.212402 67.054192 720.488098 69.069725 814.85144 71.049339 231.843796 72.080513 18059.453125 72.089752 128.696152 73.063873 115.551491 73.07708 91.404854 77.038971 158.12561 79.053864 901.671509 81.06955 4661.611328 83.048645 479.0401 83.085228 577.866943 85.028015 74.112717 85.06414 142.356537 91.053452 468.3172 92.999321 482.217987 93.06955 1524.764893 95.04892 84.158562 95.085457 2729.531494 97.064438 411.910889 97.10067 418.144684 99.04361 629.42395 99.080231 84.760567 100.075348 6724.962402 100.085976 164.77626 101.041649 7762.824219 101.048004 123.057114 103.037689 234.116455 105.06955 1781.136841 107.048943 86.493301 107.085373 2198.217529 109.064102 687.764038 109.101112 1794.931519 111.080086 454.844971 113.05925 153.730774 117.069588 315.925201 117.101776 801.610535 119.085251 2422.487793 121.065109 405.005341 121.101013 2379.651855 123.079987 562.647888 123.11644 594.994934 125.095734 435.660645 129.036591 3770.817871 129.070312 106.666603 131.031525 116.495049 131.085373 850.812317 133.100906 2224.99707 135.080078 803.884827 135.116302 1146.577271 137.095764 462.256073 137.132095 210.593781 139.074493 106.325615 139.112045 90.725822 141.068161 111.816513 143.08548 429.393982 144.045517 142.747177 145.100784 1482.641724 146.062576 87.091553 147.047256 10656.94043 147.056656 94.850594 147.079712 155.070923 147.116516 1489.338989 149.042679 382.39212 149.0961 1613.057373 149.132126 574.328796 150.138702 78.21698 151.111603 158.725174 151.149002 105.961601 154.123657 121.565887 155.085236 225.571732 157.099976 697.577209 159.11615 1099.387085 161.096344 433.216156 161.131485 690.983276 163.111328 3703.394531 163.146881 333.163116 164.073776 9022.333008 165.072281 100.578224 165.091232 88.157173 165.128128 363.067749 166.069336 204.640717 169.101151 400.816956 171.116333 512.925964 171.121475 74.287758 171.149139 3849.265381 173.132187 897.388672 175.111832 904.990234 175.148193 766.973145 176.11908 97.072952 177.127274 1196.093872 177.165192 205.203156 179.142715 201.00235 183.116959 305.138947 185.13208 366.930664 187.113205 251.96402 187.148224 680.182373 189.12706 441.378143 191.143723 255.288315 193.123856 101.236855 193.157257 157.578903 197.127701 81.037277 197.132797 265.275726 199.148987 291.074402 200.107697 108.03801 201.127274 143.194565 201.164169 313.262878 203.143036 627.731995 203.180222 146.031143 205.12149 95.841019 205.159378 201.722412 211.148102 470.137054 215.143677 369.245819 215.178665 248.972931 217.157135 306.045166 219.138992 84.873924 221.153 462.60611 225.162552 179.38089 227.17926 506.248383 228.100891 73.732231 228.105911 185.508514 229.159317 301.254517 229.195084 482.325195 231.174866 121.828041 233.153351 275.269043 233.193024 116.827652 239.181732 142.442245 241.194672 176.478531 243.176514 102.908844 245.133392 73.38517 245.189667 1287.384399 246.115723 82.58873 247.167999 104.552132 257.225067 402.608704 263.142334 16459.412109 263.158569 73.66452 267.211517 814.583923 275.236511 124.581474 285.22168 1339.379883 303.227142 163.393036 303.231781 326.093872 END IONS BEGIN IONS TITLE=CCMSLIB00016267984 PEPMASS=358.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amicibone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H31NO3/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19/h3-5,10-11H,1-2,6-9,12-18H2 INCHIAUX=JGAVKVSEQOCHBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267984 SCANS=4076 44.049679 121.621727 55.053772 622.667603 56.050194 48.78083 58.066124 113.587326 70.066032 41.885223 72.080101 251.492477 72.087135 29.363214 83.085159 68.212418 91.053543 267.205048 126.126968 1974.097778 358.237762 45.936684 END IONS BEGIN IONS TITLE=CCMSLIB00016267985 PEPMASS=469.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cromolyn [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267985 SCANS=4077 28.284302 11.0 30.775915 11.0 53.576836 126.0 57.034084 339.0 57.03846 128.0 57.884941 11.0 61.028557 173.0 64.29055 11.0 65.03949 97.0 68.997452 324.642853 89.037834 87.0 103.053879 126.0 107.049141 87.0 111.04258 131.0 115.051865 78.0 116.632401 11.0 117.068726 98.0 118.710922 11.0 121.063416 21.0 147.045792 98.0 149.061935 86.0 149.641602 77.0 161.060089 65.0 163.039459 94.0 175.034409 111.0 179.036224 107.0 180.316238 11.0 195.943985 11.0 206.02507 153.0 207.028717 2345.901367 207.077118 22.0 211.921387 34.0 217.050674 172.0 219.031235 101.0 220.822357 43.0 245.0457 1442.604492 246.688522 13.0 263.057587 366.0 265.999878 53.0 266.115173 11.0 282.258331 20.0 377.177887 76.0 398.687469 11.0 599.497009 11.0 614.65863 11.0 662.645081 11.0 730.285339 11.0 742.56012 11.0 746.657227 11.0 933.402466 11.0 1159.741455 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267986 PEPMASS=491.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cromolyn [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1 INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30) INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267986 SCANS=4078 104.791046 10.362238 491.058228 800.408264 494.106049 10.336359 END IONS BEGIN IONS TITLE=CCMSLIB00016267987 PEPMASS=512.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3313608 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCC(=O)Nc2c3cccnc3ccc2)CC1OC INCHI=InChI=1S/C26H30ClN5O4/c1-35-23-14-19(28)18(27)13-17(23)26(34)31-22-8-11-32(15-24(22)36-2)12-9-25(33)30-21-7-3-6-20-16(21)5-4-10-29-20/h3-7,10,13-14,22,24H,8-9,11-12,15,28H2,1-2H3,(H,30,33)(H,31,34) INCHIAUX=VIKVLFYKEMEAER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267987 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267987 SCANS=4079 67.054138 125.377342 78.033653 29.368315 80.049805 101.724869 82.064461 110.165474 85.064987 70.194397 90.03244 125.95977 92.04879 78.691086 93.059685 118.362198 94.064697 1152.307983 108.080238 29.106682 111.089417 49.786453 112.074142 170.389801 120.042542 38.64521 126.008942 164.676636 126.089722 73.291191 140.998169 206.80928 143.117401 24.290907 157.075775 81.134293 171.056396 64.358925 184.015747 12775.858398 184.027161 168.960419 184.053619 26.808407 184.969177 54.893448 185.388672 16.747103 186.013 1660.830566 186.119507 24.164953 199.089966 72.437767 201.104416 16.557217 228.111954 77.399681 257.074402 27.746885 280.144928 1490.081787 280.161346 35.387444 283.086914 107.884987 294.10141 190.695786 326.12674 940.971436 326.13913 18.986961 327.124512 85.136734 327.257263 13.442764 END IONS BEGIN IONS TITLE=CCMSLIB00016267988 PEPMASS=381.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6796789 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(C(=O)N=C(N)N)cc2c(C(F)(F)F)ccc(OS(=O)(=O)O)c21 INCHI=InChI=1S/C12H11F3N4O5S/c1-19-7(10(20)18-11(16)17)4-5-6(12(13,14)15)2-3-8(9(5)19)24-25(21,22)23/h2-4H,1H3,(H,21,22,23)(H4,16,17,18,20) INCHIAUX=WERFFOOSVPOZKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267988 SCANS=4080 60.055737 1199.281494 61.039452 274.737183 69.007904 1495.769409 70.004509 60.723522 86.034447 7955.847168 86.041901 53.683666 117.056831 196.407761 145.050568 266.654541 166.044724 166.6651 173.020386 2944.694092 173.04834 115.076561 184.033676 100.065575 185.044571 2062.941895 213.039597 1321.277832 215.056793 93.444305 216.061996 212.69989 230.070755 38.432999 241.034653 1896.65564 241.05481 32.207546 241.964279 16.140793 242.004303 15.279001 242.042084 18493.027344 242.058914 72.664757 242.068115 23.695187 242.391052 11.68868 244.276031 16.312023 245.127045 39.434376 272.08725 76.548737 279.069336 55.82436 283.054901 498.069824 284.063446 160.599518 296.021851 48.516392 299.070099 46.625771 299.077087 246.36998 300.083191 770.705139 301.090607 1335.701294 321.999329 4143.540527 322.022552 108.265656 323.613525 16.670033 END IONS BEGIN IONS TITLE=CCMSLIB00016267989 PEPMASS=314.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=A3JKN6VL4T [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1ccc(CC(C)NCC(O)c2ccccc2)cc1 INCHI=InChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3 INCHIAUX=HGAQACVANZGWKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267989 SCANS=4081 39.023869 45.456921 42.033298 179.773071 43.018147 67.257919 43.027969 71.337761 55.053715 53.894821 59.012589 698.812317 59.048626 127.537323 65.037758 116.482727 77.038162 2627.645752 79.054222 961.872559 80.048523 66.422432 89.036911 144.886887 90.045982 622.055359 91.054054 4612.611816 93.069702 1330.828003 95.049446 127.612968 95.053108 81.351433 103.053848 8809.214844 103.062614 142.08844 103.125633 35.104752 104.535675 32.47411 105.032448 277.78302 105.045097 48.281872 105.069504 7401.057617 105.075821 136.386932 106.091675 42.672508 115.054176 535.595398 117.069962 833.299377 118.041016 1129.977051 118.064186 170.637283 118.517509 20.450781 120.080513 15171.507812 120.090828 150.003281 121.064514 21923.279297 121.077286 161.055435 131.071609 64.199989 135.080917 88.49691 145.06395 911.104614 145.073059 153.702469 149.059586 28948.980469 149.07225 177.092697 150.009689 11.916439 177.091476 1256.338989 204.100052 124.156303 296.16394 1071.565552 END IONS BEGIN IONS TITLE=CCMSLIB00016267990 PEPMASS=381.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SNS-032 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 INCHI=InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22) INCHIAUX=OUSFTKFNBAZUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267990 SCANS=4082 42.033943 794.921631 43.017601 212.073502 44.049049 285.003357 53.039024 85.400894 55.054047 4059.608398 55.059605 52.454006 56.037189 113.25148 56.049152 5955.008301 57.069794 121.155823 67.042023 29.044436 67.053757 1118.870117 68.049301 1709.799805 69.033791 491.139893 69.070122 304.57019 72.998169 159.440338 77.03804 843.040466 77.044815 78.293297 79.053864 1002.977295 80.047684 170.388184 81.056602 497.379272 81.069122 97.951164 84.044022 497.273346 84.080345 23431.277344 84.0896 153.234238 85.078804 113.876595 89.958153 128.580124 93.056923 317.696289 94.064568 6588.698242 96.080498 9956.375977 98.095833 427.656158 101.01593 170.381073 108.080643 86.80249 109.05014 342.612732 112.075287 28802.255859 112.087646 281.327515 113.015465 95.969185 113.042099 74.548378 114.953987 485.175812 124.07515 13742.956055 126.094299 28.45438 130.972122 164.566818 131.980545 2451.337158 133.977356 88.38662 138.09111 4709.009277 139.075897 83.374191 139.098923 24656.652344 139.111725 143.304016 139.257462 29.008219 140.10878 88.236435 140.42012 11.142692 144.987549 160.123154 146.05928 72.138428 156.989594 82.334496 160.075928 181.950943 170.062286 47.280537 194.06427 382.968994 194.075333 50.964485 211.091812 236.854813 222.070984 259.51889 228.050766 12.787018 236.085312 1081.596802 237.082779 144.389816 237.093323 1725.382935 242.040955 75.150993 243.050766 576.076904 245.045303 65.408615 253.047836 82.427002 270.05423 26.733034 270.072937 16602.152344 271.179962 11.690578 381.141724 304.478455 END IONS BEGIN IONS TITLE=CCMSLIB00016267991 PEPMASS=527.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=159634-54-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34) INCHIAUX=BKQCTMOROFZQNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267991 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267991 SCANS=4083 43.042946 125.0 58.064732 1619.0 58.071503 121.0 58.507977 21.0 115.051872 61.0 131.070786 79.0 131.077972 92.0 131.085495 303.0 148.113174 194.0 233.166138 75.0 267.116333 490.0 293.094482 40.0 777.237244 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016267992 PEPMASS=549.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=159634-54-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12 INCHI=InChI=1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34) INCHIAUX=BKQCTMOROFZQNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267992 SCANS=4084 256.152344 36.524632 469.262634 31.855242 470.261261 331.151154 470.267395 38.26107 549.251831 646.318726 550.25061 46.619637 END IONS BEGIN IONS TITLE=CCMSLIB00016267993 PEPMASS=297.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABTL-0812 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC=CCC=CCCCCCCC(O)C(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21) INCHIAUX=AFDSETGKYZMEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267993 SCANS=4085 55.053932 657.793945 67.054184 230.234344 69.069145 442.116913 81.068222 550.964844 105.070656 95.791626 110.103859 50.81472 END IONS BEGIN IONS TITLE=CCMSLIB00016267995 PEPMASS=279.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABTL-0812 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC=CCC=CCCCCCCC(O)C(=O)O INCHI=InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21) INCHIAUX=AFDSETGKYZMEEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267995 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267995 SCANS=4087 39.022888 167.210724 57.069328 459.275055 65.038376 1068.957275 67.054291 131.747162 79.054436 111.035713 91.053528 67.930153 93.03315 1151.971436 109.101067 123.169289 121.028313 1215.780762 121.037643 656.747925 149.023239 5935.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016267996 PEPMASS=432.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glenvastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)cc(-c2ccccc2)n1 INCHI=InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3 INCHIAUX=LJIZUXQINHXGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267996 SCANS=4088 41.038353 177.179855 43.01786 1164.356567 43.054279 123.757385 55.053452 99.161522 57.033718 125.053505 67.054413 197.440323 69.03315 96.15007 71.012344 2541.565186 71.047798 96.041809 79.05394 126.118477 89.023857 525.414734 91.052872 393.448669 103.054741 174.7995 104.049194 606.803833 105.067261 138.761002 106.065819 440.458588 109.043236 429.331543 129.069626 408.905212 147.060135 277.766388 159.060364 109.066254 165.069641 71.409096 177.068924 138.148285 180.080109 51.43634 183.058716 189.26532 184.066742 236.718613 193.092377 107.765419 196.06813 189.365494 198.072098 50.513474 211.094116 60.612286 235.094376 73.462593 236.087189 185.866547 247.090683 194.12439 262.102203 265.905182 263.11084 161.39949 274.106628 136.540176 276.112244 340.208313 277.123657 86.685509 278.15799 70.324814 286.105133 155.4216 287.110474 1174.683838 298.104004 119.353729 299.10849 157.618286 300.119019 3246.758301 302.111542 142.681656 302.133911 16206.462891 302.153839 112.054558 312.119507 422.613495 313.12558 362.270172 314.134399 4948.073242 317.147827 46.802727 318.166504 212.464096 324.116516 56.761581 325.123901 74.000565 326.129944 701.876709 327.141479 372.843079 328.137329 175.754349 328.14978 2991.268066 329.145996 57.385372 330.119965 190.104553 330.130005 673.305054 330.141327 109.539551 330.154327 46.443779 331.120544 62.959949 331.130829 157.100128 339.141724 50.109879 340.143829 147.874634 340.150299 368.541779 341.155884 412.226929 342.161133 111.850945 344.11972 81.747154 344.160339 223.889984 344.181335 32159.527344 344.203491 164.222183 345.172913 81.215271 345.206116 51.135742 346.1604 651.501831 347.171387 96.463081 352.150665 134.869827 354.130341 124.534302 354.165894 1266.017944 359.162842 80.737679 360.171753 77.838226 362.154236 270.559174 368.1828 453.099426 369.188904 86.508682 370.197113 670.27002 371.199249 439.652283 372.131714 63.770733 372.141937 251.437531 372.175842 5368.147949 372.21225 50.050476 373.148956 74.737968 388.206909 1815.458984 390.15332 193.240372 390.185638 90.37606 396.177673 260.359406 404.200867 249.990341 414.186035 4063.420166 431.273895 61.035526 431.506683 67.806839 431.787323 60.973724 432.109497 73.906281 432.125824 74.645073 432.144226 84.988228 432.158234 189.081329 432.197571 161992.984375 432.222137 8733.852539 432.378143 71.609589 432.813385 506.734955 432.969482 55.18338 433.53006 60.542103 433.984406 52.419899 END IONS BEGIN IONS TITLE=CCMSLIB00016267997 PEPMASS=461.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="US9156852, 38 [CCS=223.478]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1cc(Cl)ccc1)ncc2 INCHI=InChI=1S/C23H17ClN6OS/c1-12-5-6-16-15(7-8-26-22(16)29-14-4-2-3-13(24)9-14)18(12)30-23(31)17-10-32-20-19(17)27-11-28-21(20)25/h2-11H,1H3,(H,26,29)(H,30,31)(H2,25,27,28) INCHIAUX=RFEWCQAWLXXDQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267997 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267997 SCANS=4089 110.99942 250.121368 123.001328 189.686417 125.019653 145.544525 131.069 82.124985 135.001846 389.210846 138.007919 78.167641 150.013306 131.783249 150.998047 99.411583 152.027359 4775.76416 152.039261 159.662369 153.023804 115.015587 155.059906 691.649597 160.978928 180.123871 177.023209 64.81974 178.006042 2357.737305 178.049072 34.825226 183.055344 182.574081 196.018936 323.447632 268.070801 67.140121 283.086365 114.428207 285.075531 86.972252 310.073456 2747.393066 310.100861 20.620968 311.069397 189.780243 312.070526 527.634827 316.069489 22.386789 334.073456 164.878952 334.080963 112.330345 422.669983 22.388798 443.084015 1469.642212 446.07666 135.275116 461.094543 14463.133789 461.190613 23.276083 463.269623 22.611834 465.702332 32.724548 END IONS BEGIN IONS TITLE=CCMSLIB00016267998 PEPMASS=506.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=S-9788 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36) INCHIAUX=GERNFWKTMKWULM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267998 SCANS=4090 70.065445 87.91156 82.065849 31.73354 83.059898 47.129963 94.067192 11.590069 108.055786 80.774071 112.087227 26.259829 121.043068 31.500536 135.066345 15.868352 137.080414 19.574152 148.085236 70.277916 150.075928 18.385309 151.084198 36.725903 177.088638 30.370878 190.110779 12.675618 191.105591 57.44545 191.126801 16.228302 193.117859 40.920673 197.074051 22.173838 217.119553 23.058332 217.123672 29.305454 219.135605 505.42157 232.139603 69.629501 246.148209 22.275448 246.158066 12.359797 259.168823 22.121429 273.170471 40.044651 273.182678 1362.434082 274.192047 252.436554 275.823792 11.598145 495.362122 12.216464 506.283569 404.396393 507.299988 51.125748 END IONS BEGIN IONS TITLE=CCMSLIB00016267999 PEPMASS=595.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CE-326597 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21 INCHI=InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3 INCHIAUX=UBNMGTSDHSQBEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016267999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016267999 SCANS=4091 43.178638 26.332613 44.659447 22.047596 55.807156 24.904274 65.03894 75.691475 67.053665 18.779373 72.08136 60.485523 89.039993 31.201916 91.054131 10023.366211 91.063469 113.822487 91.926933 10.412488 92.047829 45.032322 115.052338 17.020206 115.059662 13.877911 119.060982 187.20369 123.079323 25.353846 128.047577 26.108925 129.04454 43.690964 129.055237 10.010528 130.065231 6928.380371 130.075012 55.340801 130.081268 34.399147 131.061478 155.164795 133.103592 35.12941 135.058823 31.385475 137.098328 13.317716 143.061111 490.219788 143.074142 24.796284 150.128601 711.894958 158.061478 35.459755 158.069794 147.51889 170.071304 224.834106 170.102875 28.364079 193.516159 19.491812 203.087311 35.469742 219.090515 30.992083 220.112 259.57724 232.094894 40.96949 232.103119 49.958477 233.107254 86.23999 233.125412 27.185961 247.098587 45.949055 261.114197 1808.778687 261.140839 26.315132 261.630646 10.916444 273.102295 30.251007 273.113556 241.453232 289.108368 7783.438965 289.122131 28.661442 289.136169 12.696336 289.181671 22.489929 289.810974 16.831532 290.033081 12.476135 290.125244 11.2374 301.108063 2823.167969 301.132996 13.984166 302.100098 56.207222 302.112976 159.439774 317.103485 15252.842773 317.123505 93.627464 318.475433 28.491108 318.963928 14.603739 318.991608 18.821339 319.117065 130.378769 319.124695 13.965969 319.641144 16.247347 329.092651 34.61982 329.102966 1234.283936 346.16214 18.95286 351.160309 39.369331 359.148468 49.700245 376.168091 90.048813 376.175385 111.864876 376.186676 48.997959 377.184448 110.57341 377.899048 17.929178 379.155579 1159.329102 384.208862 55.5975 388.170532 42.557865 389.18457 42.732353 390.175201 18.332985 407.149261 1206.411255 407.188477 40.94767 416.144623 10.361232 418.16568 323.448914 422.231812 28.658005 424.178406 801.176819 425.170532 32.48262 425.593201 14.689022 436.170074 41.67382 436.182983 42.579807 437.212158 29.038254 446.162964 813.003052 466.224396 9693.53125 466.249908 145.150497 466.274323 32.950294 466.532471 21.800131 467.000549 27.983521 467.449524 14.326901 467.608978 17.695286 467.844513 12.019686 478.223633 2631.824707 479.207764 14.63903 480.226288 53.428951 522.351562 20.609444 553.236389 46.56562 567.292847 39.001041 595.281372 4375.464355 595.314758 17.961571 595.329895 11.46471 595.34259 23.714956 595.409668 10.504545 596.340332 12.174616 597.26886 48.272911 988.232971 21.571482 END IONS BEGIN IONS TITLE=CCMSLIB00016268000 PEPMASS=403.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6796789 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(C(=O)N=C(N)N)cc2c(C(F)(F)F)ccc(OS(=O)(=O)O)c21 INCHI=InChI=1S/C12H11F3N4O5S/c1-19-7(10(20)18-11(16)17)4-5-6(12(13,14)15)2-3-8(9(5)19)24-25(21,22)23/h2-4H,1H3,(H,21,22,23)(H4,16,17,18,20) INCHIAUX=WERFFOOSVPOZKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268000 SCANS=4092 86.034721 331.900146 196.063171 49.034424 222.037064 427.927643 222.743881 14.682009 238.045013 21.103518 264.022766 142.974503 281.083954 327.396118 281.092621 53.05312 286.040466 44.386307 286.078552 10.408501 303.065643 464.41275 END IONS BEGIN IONS TITLE=CCMSLIB00016268001 PEPMASS=516.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oglemilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12 INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28) INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268001 SCANS=4093 163.96077 59.763084 163.966095 517.083313 165.963623 159.042786 225.035782 52.433704 247.042725 584.950134 275.039093 1613.643311 276.0495 34.102745 292.042969 160.154022 304.022247 32.330215 304.029022 338.23111 353.85675 19.514351 354.010345 63.569859 354.023926 19020.064453 354.048615 92.780632 356.010468 98.418373 369.608307 16.231985 437.013916 355.009155 439.009399 38.026707 480.020081 131.58136 END IONS BEGIN IONS TITLE=CCMSLIB00016268002 PEPMASS=316.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161218 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(O)C(C)C=Cc1cc(Oc2cc(F)ccc2)ccc1 INCHI=InChI=1S/C18H18FNO3/c1-13(20(22)14(2)21)9-10-15-5-3-7-17(11-15)23-18-8-4-6-16(19)12-18/h3-13,22H,1-2H3 INCHIAUX=ROLMDGGNNSNZMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268002 SCANS=4094 43.017803 157.36409 60.044281 1405.226562 67.054451 69.813881 115.053459 1022.072327 128.061615 352.121887 129.069611 2170.633545 130.077698 2637.980957 241.103409 750.153625 END IONS BEGIN IONS TITLE=CCMSLIB00016268003 PEPMASS=482.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=914778-92-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268003 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268003 SCANS=4095 77.038116 100.470093 79.05468 415.835724 81.069473 494.61853 94.065987 79.069725 97.010178 196.360886 111.080666 1597.811646 111.091835 45.187321 122.062561 174.14946 125.041077 72.689407 154.085709 76.620262 165.07309 200.23143 206.065186 185.394424 230.096481 19.565456 242.096512 96.147995 244.077194 89.094238 244.082062 39.677979 258.129578 235.546097 268.115997 242.209885 286.114441 41.20919 286.126587 1680.121704 300.1409 1469.734009 301.109985 40.741779 318.152405 1471.629761 319.150696 194.198837 326.151978 54.162422 340.13205 245.7948 358.143524 122.63768 438.243317 118.83165 END IONS BEGIN IONS TITLE=CCMSLIB00016268004 PEPMASS=460.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=914778-92-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268004 SCANS=4096 28.579403 10.438219 31.475695 14.943974 45.033161 117.831924 53.038208 291.721375 55.054466 1676.682983 69.069962 144.155045 77.03817 289.626282 79.054253 2028.270264 81.033661 260.077515 81.069908 4406.810059 81.07869 166.292404 85.01059 101.347664 91.05513 189.436707 93.069069 127.917923 94.064194 489.180481 97.010681 853.021484 97.10128 1887.485107 105.060158 45.953964 107.049583 156.907928 111.080528 5355.507812 117.070625 387.963959 122.060226 453.837372 124.022797 33.47123 128.064453 140.716827 130.064514 97.202606 145.089142 78.181107 151.05867 281.097504 154.084091 192.064499 164.051102 101.594788 165.07312 949.888855 178.034012 131.080566 180.081009 253.512711 197.117874 106.629318 206.063568 1843.365234 208.078552 267.736816 218.064194 118.596306 225.152267 112.054504 232.081116 186.774384 240.083511 191.188065 241.105316 33.482738 242.101456 664.032715 244.07869 620.78894 252.136108 77.405212 258.093689 516.33313 258.129913 608.664368 268.114655 2480.181152 270.110352 157.665359 272.110291 109.3937 286.126221 9540.325195 286.138733 116.828934 287.117157 171.436401 287.236755 51.235615 288.120148 349.603485 290.158752 247.571777 300.141357 8680.947266 300.160248 268.369476 302.13559 263.393707 305.174713 98.438217 315.008057 10.561781 318.151581 4331.426758 410.944946 14.382193 997.041016 10.876438 END IONS BEGIN IONS TITLE=CCMSLIB00016268005 PEPMASS=457.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163507 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33) INCHIAUX=BHNFJIKHRDWGLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268005 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268005 SCANS=4097 59.061672 36.647667 81.070961 51.635063 183.119278 31.855759 457.350281 674.429688 457.364929 42.671368 458.286133 24.384899 458.378479 61.163506 END IONS BEGIN IONS TITLE=CCMSLIB00016268006 PEPMASS=611.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Candesartan cilexetil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38) INCHIAUX=GHOSNRCGJFBJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268006 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268006 SCANS=4098 43.013626 112.935974 44.045246 893.973694 45.029221 346.62735 55.050766 11830.764648 69.066879 280.983154 79.051735 311.633362 80.047501 301.81369 81.067101 143.677612 83.08403 18128.560547 83.095444 241.769272 90.032654 239.034317 91.052696 182.075882 96.080467 245.145081 105.043121 247.675461 115.053055 124.365723 116.050232 151.749771 117.043945 350.736969 119.05954 802.50177 129.043274 153.844131 131.060059 654.699646 139.078125 140.38208 140.049164 577.721802 144.056229 381.884552 145.040161 1161.964233 145.05101 151.894272 145.058762 136.874237 147.055191 17193.865234 147.071793 198.890717 151.049545 378.89801 151.054886 303.252472 152.061523 1137.109009 153.069656 1742.785034 158.07164 175.082123 159.055618 766.147461 159.065964 133.142578 161.034912 22250.894531 161.144547 183.217514 163.052322 613.146301 165.069977 5764.528809 167.085358 1702.456055 171.05571 650.645813 173.034637 6812.04541 173.049255 142.000214 175.050949 307.415527 175.086899 2977.996338 177.057053 644.90155 177.070786 368.885803 178.065353 1687.318115 178.07814 11286.772461 179.046021 1719.364014 180.081131 10640.952148 180.098465 150.882538 182.099701 147.93808 187.050705 7265.55957 187.064713 138.691406 188.045517 389.86203 189.066299 21420.46875 189.082413 216.240082 190.080246 143.783188 191.046127 1188.283936 191.085571 339.580811 192.06926 1155.690796 192.080902 28333.523438 192.096741 1047.514893 192.21048 121.889793 194.096725 10375.114258 194.107788 195.703827 195.079849 660.183472 195.092056 1155.382202 201.067261 298.49823 204.044769 123.155037 205.064133 1674.392822 205.075928 3118.868896 206.084641 7073.429688 206.11026 490.107452 207.062347 182.983917 207.076202 1586.601562 207.092209 103427.789062 207.109665 5034.38916 207.116684 131.24202 207.214325 417.858246 207.519318 211.862961 208.07547 1971.133057 208.112869 1500.054565 208.123611 136.673477 210.091309 5077.217285 210.108276 205.543015 216.080963 381.533264 217.08992 636.65979 218.096359 1906.064697 219.070923 570.80835 219.10498 465.818176 220.100403 3394.174072 221.07103 1036.254028 223.123367 986.857971 233.071671 8597.18457 233.098724 179.690399 233.107788 2378.5 234.070496 113.194603 234.092346 134.598129 235.097809 1323.565186 235.123489 26041.652344 235.140182 705.140198 237.112686 564.343933 247.085464 456.536377 249.103485 321.091156 251.131332 367.326569 261.102142 880.963196 263.129456 4508.742676 264.128815 236.386261 289.172882 142.031998 296.108673 169.894699 308.097473 218.832642 309.103394 2472.427002 310.127411 178.753387 311.118652 297.88147 322.098816 916.2005 323.132751 375.060333 324.115143 1027.909424 325.096741 150.612961 337.097626 3170.95166 337.111542 425.99704 338.105774 16832.435547 339.123322 664.311279 348.104065 287.397583 349.087646 194.644363 349.108826 19766.376953 349.1297 179.3806 350.093048 8757.644531 351.155518 114.89373 352.087402 290.560455 352.108185 12418.611328 365.102203 238.583832 366.111481 1274.267944 367.119751 13932.151367 367.144073 218.276123 368.099976 314.57782 369.108917 238.848282 377.141113 2153.820801 378.121765 315.914001 379.120728 119.077042 380.139191 6719.039062 393.138397 140.266876 394.147522 173.049805 395.125427 258.171478 395.15033 17708.710938 413.160919 239.253906 423.15741 11643.5625 423.179565 162.923874 441.167023 431.499481 END IONS BEGIN IONS TITLE=CCMSLIB00016268007 PEPMASS=276.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HOMATROPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3 INCHIAUX=ZTVIKZXZYLEVOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268007 SCANS=4099 37.002213 114.147156 38.009243 81.147949 39.017342 189.857346 41.033466 690.331055 42.028648 510.369812 43.012867 219.39183 44.044449 780.871094 47.086369 76.722107 50.010971 76.270126 51.019135 461.476837 54.032635 39.62838 55.014355 221.325897 55.051025 953.694336 55.055893 58.872688 56.046101 731.685303 57.029808 26.686523 57.066238 345.770111 58.061729 3217.60083 60.042053 84.792221 65.035873 1818.354248 66.996529 78.615662 67.038887 265.645447 67.051781 12522.748047 67.059738 98.992058 68.046982 3255.196777 69.030663 117.06868 69.067833 380.572418 70.062462 2268.98584 77.036652 15084.276367 77.046982 142.132385 78.045517 219.555389 79.05265 6193.292969 79.059479 42.891796 80.047424 213.957642 80.061493 56.278183 81.06855 578.68158 82.063538 3163.070068 82.072693 89.405846 83.065331 74.694321 83.084503 522.158447 85.062714 268.299561 86.057968 126.566559 91.052803 15315.804688 91.064369 45.312359 91.929871 64.119484 93.06871 33065.46875 93.080856 224.419144 93.778496 28.899273 94.063728 856.640747 95.048523 991.421692 95.084152 2548.98291 96.079567 1869.87915 96.089676 78.061699 97.079399 14.484504 98.095337 7103.901367 100.075714 92.56263 105.04335 393.909332 107.048645 1010.500244 107.085266 73.555214 108.079666 340.642395 109.087601 746.06665 111.079285 451.801575 122.095627 221.240219 124.11161 39818.988281 124.119591 75.858925 124.125038 169.178436 124.771362 56.040298 142.113358 110.441757 142.122314 28480.910156 142.135956 140.466049 142.468552 14.591417 276.159241 29792.945312 276.179413 163.504242 277.00058 11.132607 277.138428 10.655995 277.154968 68.292984 277.177734 15.727076 277.952545 11.256598 278.486969 35.496822 END IONS BEGIN IONS TITLE=CCMSLIB00016268008 PEPMASS=464.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bilastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21 INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268008 SCANS=4100 43.013344 140.510056 45.028969 3408.184082 45.033371 191.472412 55.050892 157.391541 56.047127 100.885529 59.045979 994.081909 70.062424 155.967194 73.063011 1331.765625 77.037277 170.715912 79.053162 569.653381 82.063248 1963.989258 84.080254 107.205368 87.042404 309.385681 91.052559 1307.580688 92.048515 950.072632 92.059944 109.179771 93.069389 82.78627 94.063202 707.940247 96.07946 8092.525879 96.093758 10.345018 105.069107 5744.502441 106.065437 142.477325 107.060204 394.066101 108.061256 85.879799 108.079056 434.074829 115.053291 122.782181 116.050903 118.825333 117.069374 1790.815796 118.054848 85.931114 118.064522 86.807434 119.059372 432.81311 119.085335 2068.324219 121.064125 3724.675537 130.078156 307.832825 131.061554 110.393204 131.085281 737.974976 132.066696 447.452148 133.06485 74.804054 133.075699 5390.192383 135.092758 126.001381 145.076477 439.426575 145.101044 10156.939453 145.114029 85.073067 146.1185 121.607719 147.081619 343.544098 147.116425 1476.898071 149.056885 47.14584 155.086563 83.95269 156.067307 332.523987 158.082489 315.071075 159.091049 337.419403 160.100372 109.520203 163.111771 247.120819 170.082748 142.577805 173.09613 536.505493 179.118103 192.735855 185.107193 2850.265869 191.107178 4131.950195 191.118362 902.797119 191.12886 146.759094 195.087463 81.553429 199.121307 69.820335 213.140182 142.851044 214.13002 165.171921 217.132278 803.707886 226.157898 94.857803 229.135818 120.106995 231.149994 293.838257 244.151978 37.981491 245.16571 149.949615 246.1483 403.116852 247.152145 61.644741 257.165009 4003.208252 257.181122 194.86702 272.16452 13675.931641 272.181213 152.031677 273.178101 90.439621 274.038696 16.38368 274.191467 492.509277 286.17746 183.378799 286.191162 3347.020264 286.210449 58.430653 286.220306 60.961971 392.233856 217.996292 418.28656 142.993393 419.293335 53.155479 448.262207 41.341949 462.275848 7339.910156 463.557404 133.216324 463.610077 39.135662 464.116425 116.385323 464.236572 115.071381 464.251465 64.428116 464.291504 95496.820312 464.317078 2917.378906 464.859924 10.846738 464.929047 147.414856 465.269806 225.105148 465.323547 29.906404 465.412811 10.802243 465.486176 50.766068 465.684906 18.487505 465.927856 26.00069 465.943268 37.393074 465.991638 14.094172 466.240295 22.976648 466.429108 46.905983 466.561127 19.001354 466.819672 15.886476 466.834259 16.108774 467.168549 40.565388 467.25824 23.282822 467.491455 39.920818 467.664917 22.463591 END IONS BEGIN IONS TITLE=CCMSLIB00016268009 PEPMASS=502.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVE-0118 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1 INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34) INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268009 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268009 SCANS=4101 201.045441 50.122562 502.209808 3741.712402 502.23819 35.791763 END IONS BEGIN IONS TITLE=CCMSLIB00016268010 PEPMASS=480.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVE-0118 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1 INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34) INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268010 SCANS=4102 67.038963 65.181152 77.036835 450.842773 78.032288 1779.045898 78.042442 157.046143 79.052452 1793.579834 80.04818 259.295624 91.052887 193.81987 93.055595 619.251892 96.042862 400.807983 105.980064 59.668938 106.022774 90.350861 106.06427 63245.246094 106.075745 1031.468018 107.060768 360.395721 107.43734 23.731783 118.064316 156.436844 121.064217 19437.005859 121.074425 388.66272 122.708397 18.473421 123.090973 1053.047729 133.076736 176.283264 135.090942 1341.23877 149.070831 3027.354004 149.081573 28.809685 150.09082 669.79834 152.060074 878.105957 152.067123 99.263626 165.06926 1813.539673 166.078644 249.702362 167.085175 20282.769531 167.102478 77.911812 168.272461 21.259253 178.088669 70.511971 181.064377 571.415588 192.081009 1681.102539 193.064941 1619.957031 193.075958 201.309769 195.081406 1355.415405 209.107468 375.007751 210.054153 76.795448 210.078674 131.044861 210.0914 29290.933594 210.11937 113.892242 210.422638 64.982368 210.924026 35.478928 211.077515 125.6903 211.519913 31.085943 215.041611 43.070885 272.141418 155.618134 297.139435 178.368286 303.151917 307.475464 314.167816 241.486954 315.136414 139.721039 315.149506 21744.640625 315.170654 66.094803 316.177887 93.321724 317.219818 37.58197 332.175537 389.753296 462.223053 134.354523 480.229584 1827.328491 480.258636 135.842575 481.240051 74.915001 END IONS BEGIN IONS TITLE=CCMSLIB00016268011 PEPMASS=390.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163069 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1c(-c2ccc(Cl)cc2)nc2ccccn12)C(=O)Cc1ccccc1 INCHI=InChI=1S/C23H20ClN3O/c1-26(22(28)15-17-7-3-2-4-8-17)16-20-23(18-10-12-19(24)13-11-18)25-21-9-5-6-14-27(20)21/h2-14H,15-16H2,1H3 INCHIAUX=JRWHQCQVVPMWOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268011 SCANS=4103 44.044807 1347.265259 44.052166 59.227283 51.018536 308.458405 65.035446 162.407211 78.031746 8982.838867 78.03772 106.782974 79.029411 130.356903 79.040199 213.479813 91.052727 11204.65625 91.063194 257.796234 95.05883 471.919952 96.043365 917.632507 103.052559 100.269615 104.04847 190.46843 105.044601 113.942238 109.075813 333.243042 115.05278 50.202793 119.048157 85.030884 119.060844 107.539413 125.015663 112.589828 129.045975 46.973648 131.059921 210.999954 132.079422 310.582214 135.090485 569.019714 137.017868 292.181458 138.010727 117.268829 149.013412 51.490601 164.025848 173.937881 178.041428 312.467285 194.081253 72.594994 195.09201 169.062408 205.075668 1251.9729 206.084564 1953.776611 215.036972 3583.035645 217.032974 246.625519 228.043304 20.689306 229.052765 2622.979004 231.06839 536.081055 240.973969 53.751419 241.033859 82.971672 241.052597 20812.488281 241.070251 168.745743 241.079407 50.651493 242.572296 31.421652 243.065536 495.774994 243.329941 15.827951 256.062439 161.222702 259.062744 213.897934 261.054779 140.759628 270.083374 129.234161 272.095734 2099.215088 274.08551 12.870694 284.057587 122.801308 284.065002 48.42276 285.060455 14.629138 359.093292 83.725609 389.657532 46.59697 390.074677 61.72728 390.115234 101.956879 390.137024 29014.091797 390.16095 145.086121 390.252777 24.55875 391.512939 16.406019 391.658203 26.558598 391.680786 19.869396 391.718842 29.155842 391.889832 11.759721 392.910309 28.750755 393.873474 10.135591 END IONS BEGIN IONS TITLE=CCMSLIB00016268012 PEPMASS=419.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Genz-123346 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2 INCHI=InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-10-23(27)25-20(18-26-13-8-9-14-26)24(28)19-11-12-21-22(17-19)30-16-15-29-21/h11-12,17,20,24,28H,2-10,13-16,18H2,1H3,(H,25,27) INCHIAUX=JMNXWOFCUJJYEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268012 SCANS=4104 39.017326 86.074455 42.028961 1001.539795 43.049004 58.982807 54.030186 216.053741 55.014542 192.643234 55.050827 1281.416138 56.046425 456.753815 57.066456 104.487991 68.046677 57.231918 69.067535 184.846939 69.071365 45.035191 70.063316 146.382324 72.078911 177.49855 81.067841 57.360394 82.063652 145.426514 83.083435 93.069855 84.021431 27.968332 84.035286 42.889339 84.044662 52.564335 84.051498 21.245621 84.058121 33.567703 84.069008 114.367477 84.079422 78675.15625 84.090103 1185.045898 84.122467 24.763096 84.154686 13.106708 84.163826 27.043142 84.338493 20.416986 84.344994 174.334641 84.350761 128.824219 84.406693 11.873243 84.568382 10.780645 84.650345 12.802208 84.66642 29.689363 84.709633 12.155575 84.785553 13.357891 84.792763 20.929716 84.899818 27.099176 85.03595 29.910172 85.075554 213.91127 85.132835 16.206009 85.346687 17.423367 85.365913 15.921495 91.052895 551.975952 93.070084 23.753048 95.049866 20.882328 107.047836 117.92234 107.083542 62.25238 110.05442 28.532495 110.060593 17.552086 117.069511 159.563187 119.048912 154.465652 121.0644 88.256592 132.054077 42.430855 133.062637 36.829277 134.060974 91.923988 135.04361 173.957443 137.059937 68.391022 147.04425 124.010414 148.048935 67.121521 149.059875 2182.935791 158.155319 93.766998 163.037781 27.251617 163.075439 917.781921 173.062347 68.385483 175.074432 432.301056 179.06929 62.164913 190.086441 219.739838 191.070267 970.538635 191.088333 78.85833 194.152832 468.429779 330.208038 792.222961 420.292999 29.379049 END IONS BEGIN IONS TITLE=CCMSLIB00016268013 PEPMASS=336.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Parcetasal [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19) INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268013 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268013 SCANS=4105 71.949394 49.945969 101.948837 751.601685 119.958061 38.927868 121.028679 104.932991 143.008377 65.075089 163.080063 16.113264 174.052658 165.921371 179.965027 255.476486 216.063553 1736.534302 217.069351 83.230034 336.084625 48.451382 END IONS BEGIN IONS TITLE=CCMSLIB00016268014 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214287-88-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21) INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268014 SCANS=4106 44.008144 156.061829 53.035366 147.321701 68.046478 103.575218 68.992676 536.696899 77.036232 40.155758 80.047531 230.90799 92.046974 86.051964 96.003044 73.564987 126.010231 173.749527 126.045959 64.474953 140.050766 129.835144 141.068466 57.888485 148.028198 41.933418 150.013718 42.261993 151.005356 218.39209 154.061401 41.089325 156.078766 36.206905 163.999039 64.841232 166.064728 270.703888 168.079773 385.076782 176.026428 62.206993 177.0569 53.234062 178.998627 687.843384 185.063049 94.893341 188.03215 39.465569 196.05423 170.68605 197.067398 44.899708 200.027298 58.610115 201.005112 67.745193 201.033356 296.437988 202.040817 345.119202 203.032944 33.730892 203.040344 53.885281 208.98848 46.16201 210.078796 93.426231 211.08728 109.360725 215.054001 49.502598 217.05162 86.754707 218.026016 236.957062 224.00502 53.295822 228.995834 335.50238 229.026001 43.191696 229.030746 42.878433 230.992188 113.845398 231.020233 137.317368 231.034637 211.757599 232.013046 267.729767 232.020737 35.075188 232.031647 700.166199 235.058197 82.329887 237.013855 50.050034 244.012268 119.895149 245.04808 814.427551 246.021683 48.290443 246.053497 982.428345 249.003555 5212.062988 250.022888 257.365448 252.03653 83.082664 257.018158 56.113827 260.008057 82.02491 263.055756 189.137436 270.02713 88.25441 272.045563 131.936478 277.031952 55.437981 278.018066 319.642517 280.013092 41.463974 298.023438 534.389465 315.038849 53.074234 315.051819 999.930847 317.046387 61.047157 END IONS BEGIN IONS TITLE=CCMSLIB00016268015 PEPMASS=395.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LGD-2941 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC(C(O)C(F)(F)F)N1c1cc2c(cc1)[nH]c(=O)cc2C(F)(F)F INCHI=InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26) INCHIAUX=HWLLYFXDDGGHOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268015 SCANS=4107 38.009525 55.752476 39.01844 111.338524 41.033234 126.442421 42.029663 85.820297 45.009407 74.883347 45.028538 183.208084 51.001045 156.029968 53.034752 150.116287 55.01395 482.791992 55.050842 3612.452881 57.029999 151.14624 59.025597 101.361488 65.016899 610.035034 65.036232 306.393921 69.030792 114.211243 69.067436 108.035233 71.026802 66.157043 71.045334 60.971951 71.049873 100.484863 77.017059 233.324814 77.036057 112.406075 79.053223 329.792877 79.058807 94.852509 83.028023 243.528137 83.046005 66.607689 83.070335 62.342403 85.043274 1951.169678 89.017197 26.111853 91.033875 240.245026 97.043526 54.889801 99.05938 245.647415 101.018585 47.789593 103.035217 311.877441 105.013634 196.913712 105.044617 55.945591 109.044022 4959.428711 109.054321 103.718994 114.026268 111.418732 119.084984 27.158386 122.02829 44.684288 123.040543 59.442562 125.020424 776.488281 125.032219 27.776619 127.034691 1829.059448 127.043785 67.615829 129.050446 4207.393555 129.05867 72.478714 132.068039 42.278358 142.051605 86.791573 149.057312 3360.049316 160.063034 111.274956 164.033279 116.094521 167.0672 125.831818 184.036591 103.916382 185.071487 106.274452 186.076614 107.21701 188.051865 149.564316 189.045563 301.329834 191.042084 120.711678 196.039917 65.208733 200.030899 297.568451 202.066223 72.124466 209.04805 61.14106 211.047226 503.396393 213.038284 294.116455 224.055939 100.488441 227.039902 556.600098 227.050766 81.614365 227.055771 168.875534 228.050613 11465.675781 228.065567 36.459667 228.080093 46.8395 229.058105 12063.27832 229.077515 81.567955 230.074921 109.987373 238.048126 88.161736 241.057205 38.948734 252.049362 309.604248 252.064697 62.412395 254.065964 267.476837 255.073929 5395.236816 267.076416 175.218689 268.07608 95.911552 268.082855 101.281975 269.089935 2233.470947 270.060638 244.973587 273.043701 702.33429 274.056061 35.956745 278.102814 43.538136 281.093048 44.730438 296.112976 252.212646 297.122467 101.286324 301.039612 403.545258 303.034363 470.49649 317.0896 55.860989 321.045532 6127.359863 321.063507 88.033775 335.059326 119.735535 337.097504 84.211258 339.013306 44.566856 339.056091 24559.742188 339.078461 82.908775 339.189423 29.827057 340.046173 50.887482 340.078735 65.818993 340.089813 32.327847 353.072266 128.080383 357.103058 44.880947 375.094543 68.778656 377.106598 383.702484 393.104401 35.805653 395.096588 95.090675 395.119476 55850.757812 395.143311 775.189392 395.676575 35.213013 396.075378 39.539848 396.149994 32.695248 396.307922 25.043085 396.694 26.404818 END IONS BEGIN IONS TITLE=CCMSLIB00016268016 PEPMASS=574.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bosentan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268016 SCANS=4108 39.018147 44.568195 86.057617 46.989853 91.053047 613.332458 128.061203 187.280228 171.080414 5530.491699 226.034988 179.013138 301.055573 74.660637 302.065277 265.504761 332.075775 392.500671 333.083099 1029.768188 334.122406 15.931078 462.129517 40.914078 530.14679 921.740173 532.155945 56.867901 574.173157 3984.486328 574.202942 88.689163 END IONS BEGIN IONS TITLE=CCMSLIB00016268017 PEPMASS=552.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bosentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32) INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268017 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268017 SCANS=4109 57.067627 100.934349 77.036575 2191.393066 79.026497 73.58728 80.011421 832.003235 80.034889 1643.043701 91.053398 1210.405151 95.047455 2339.702637 97.038696 2303.070312 97.046173 167.251816 105.031242 69.30024 105.068802 930.618835 106.039261 4704.52832 107.085205 82.721176 108.056206 2431.224609 120.044334 882.344849 121.028114 103.289284 121.063736 469.437592 122.057724 2902.700439 123.043465 1838.20105 123.080109 155.828964 133.069443 107.949036 134.102951 316.305298 135.044128 1248.39209 147.066635 1076.582642 147.077271 130.517227 149.045685 3307.729248 149.069458 278.317596 150.066605 615.117859 161.106186 1565.355347 175.060028 1991.806885 175.085556 351.55191 177.04187 364.136627 190.072144 693.377686 202.072556 25177.482422 202.089722 73.486038 202.715439 41.969532 203.056595 1254.568604 203.07019 39.766285 241.089279 906.522034 246.099258 108.457245 280.082733 6661.311523 283.106567 909.5755 294.099609 1161.564087 310.091003 808.069702 311.100677 10393.77832 324.109528 848.484253 338.11795 142.124191 400.144897 257.936951 508.165131 6556.042969 553.196411 2032.976318 END IONS BEGIN IONS TITLE=CCMSLIB00016268018 PEPMASS=537.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-DQ4LKH74UY [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1 INCHI=InChI=1S/C26H26F6N6/c27-25(28,29)17-6-8-18(9-7-17)34-22-19-10-15-37(23-20(26(30,31)32)5-4-12-33-23)16-11-21(19)35-24(36-22)38-13-2-1-3-14-38/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36) INCHIAUX=MRHHSXHMRZMNIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268018 SCANS=4110 41.033188 846.66571 55.0252 307.446167 56.045628 306.344849 65.036125 438.733124 68.046722 285.622559 69.067047 4865.837891 70.062576 265.95224 77.03624 594.635803 81.04306 268.989044 84.079201 6190.773438 86.094963 1637.936523 93.056198 223.610031 94.063019 3297.898682 96.079994 678.576965 97.08271 95.199791 104.048035 981.81311 105.043854 365.970154 105.055519 224.134872 106.064171 669.479614 109.074005 563.457092 110.094971 929.413818 111.090508 11278.347656 111.098114 343.422302 119.059425 2235.681152 121.07547 658.743103 122.092888 95.060898 125.051231 460.040558 127.034805 149.687042 128.030594 1851.882202 128.117126 177.177078 129.042908 327.065033 131.059967 1202.729736 131.086166 121.291733 132.06694 482.101715 133.073822 325.00528 134.072083 489.94812 135.091141 203.597687 142.04306 322.326569 144.075989 89.511261 146.070923 3812.355957 147.092255 179.371201 149.049896 1647.414429 149.108185 281.545227 158.071274 1711.562012 159.090988 612.752686 160.097137 191.602203 163.047455 2277.818604 169.056747 9429.417969 172.036331 238.468491 172.083908 177.805954 174.051453 1128.42395 175.047562 2315.084717 181.077835 151.29303 186.102524 926.074829 187.097153 234.070007 187.12323 2120.98877 188.063446 216.925949 189.008514 82.553574 189.063522 12948.791016 189.138153 927.260803 190.133316 602.335388 202.133957 1936.436523 204.149078 1992.110962 212.067963 3335.789062 214.133545 5629.749023 215.128952 895.531799 224.067383 507.490509 225.063797 270.187469 226.076797 228.980209 231.160461 1105.573975 248.066818 540.024109 253.09491 123.057854 261.099915 118.300034 264.073822 242.041824 265.095825 4363.993164 292.110474 123.682755 297.133423 250.77037 304.096283 89.545403 317.09848 323.097168 320.137848 3315.736328 331.11615 136.047897 335.148956 451.46994 337.162262 93.271439 347.150726 271.020966 349.162598 2568.915039 356.164429 180.962357 356.176117 82.82 359.148224 272.074707 361.163116 2184.451904 363.17923 17827.107422 364.122345 136.84462 367.115082 391.575653 373.163574 4751.583496 374.112305 98.520485 375.180054 79446.820312 375.202698 1836.576782 392.113983 110.23748 410.110229 3452.498779 412.1203 134.357559 427.125427 224.491104 458.186157 107.745064 477.201324 7543.913574 477.226807 109.974068 478.237946 99.617798 497.208008 4856.219727 517.214294 8692.303711 536.681152 80.189903 537.081421 270.175598 537.1828 454.812805 537.217224 320285.375 537.248657 19161.511719 537.420593 843.881104 592.324707 81.836586 END IONS BEGIN IONS TITLE=CCMSLIB00016268019 PEPMASS=603.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163147 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)c(Oc2c(Cl)cc(CC(=O)O)c(F)c2)cc1 INCHI=InChI=1S/C25H22Cl3FN2O6S/c1-25(2,3)30-24(34)13-7-8-20(37-21-12-18(29)14(9-17(21)28)11-22(32)33)19(10-13)31-38(35,36)23-15(26)5-4-6-16(23)27/h4-10,12,31H,11H2,1-3H3,(H,30,34)(H,32,33) INCHIAUX=HGVJOIOYZGOSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268019 SCANS=4111 39.017262 69.262383 41.034042 81.905449 44.008461 79.214127 57.066528 2243.427979 57.078773 51.276482 82.024605 68.730057 123.081161 86.324867 151.049591 210.81601 158.015167 46.624905 162.95108 79.705322 201.034088 83.193016 201.059479 187.680664 202.044479 287.242218 203.029129 70.100143 214.067261 548.197083 232.446777 41.268166 235.020264 131.571259 237.009369 715.295044 239.006165 250.1772 245.048492 72.931503 248.027252 296.247467 251.997894 46.645653 257.07193 8653.380859 257.084747 61.103256 257.104828 66.340858 258.055603 115.751755 259.055969 119.825645 259.063446 1806.421631 260.071014 1978.529785 272.032623 64.83548 278.025635 90.688362 279.02887 73.621231 280.019623 190.025879 291.033203 942.030945 292.01593 104.158661 292.041077 30344.384766 292.058716 308.856079 293.028748 341.600952 293.893463 55.543922 294.038147 7514.760742 294.046112 366.271027 295.037445 100.619308 296.02829 189.037598 297.037567 509.848907 301.061768 656.227417 302.04834 44.040813 302.069824 28843.007812 302.090363 120.219383 303.055878 191.061234 303.077057 35391.753906 303.098846 357.566895 303.205017 51.907475 304.065918 74.69503 304.094055 73.377724 320.033691 176.70929 321.042847 80.71962 321.089752 186.369965 322.03006 255.984818 324.031097 41.726742 337.037537 338.100555 337.990692 52.791119 338.025513 95.461906 338.046814 49488.347656 338.067993 827.91571 339.02652 65.560722 339.035217 93.773697 339.079315 50.437351 339.975739 45.81258 340.022919 108.912209 340.044128 11983.969727 340.066162 162.797211 340.939758 40.809399 348.098541 119.342522 348.107147 60.682232 350.100647 44.916351 358.130554 145.219009 359.138733 215.233185 394.000763 271.598755 394.109375 217.972763 395.990173 227.432938 402.027313 146.040054 405.033752 96.490578 407.03241 103.769341 413.072235 272.84256 421.975952 37.470234 438.989868 38.101803 439.003937 115.782822 440.001099 258.439667 441.998474 86.489128 448.039978 319.335724 450.039642 213.162231 457.952271 88.3302 459.958221 91.665932 483.005157 354.838623 485.006653 249.184845 487.0 114.010452 487.005646 55.659348 500.943817 243.98027 500.964294 8316.822266 500.990234 92.109711 502.961151 7975.233398 503.001404 49.379646 505.94873 79.57589 527.207458 59.296871 528.957764 170.600266 529.941284 309.855957 529.950867 67.740929 531.94104 363.985077 546.952026 226.849274 546.970398 1763.715942 546.987122 99.920662 548.93927 36.928299 548.966125 1591.692871 549.957031 79.271149 550.964355 484.669861 566.987427 57.532818 625.012573 279.871643 627.009583 242.29744 END IONS BEGIN IONS TITLE=CCMSLIB00016268020 PEPMASS=625.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163147 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)c(Oc2c(Cl)cc(CC(=O)O)c(F)c2)cc1 INCHI=InChI=1S/C25H22Cl3FN2O6S/c1-25(2,3)30-24(34)13-7-8-20(37-21-12-18(29)14(9-17(21)28)11-22(32)33)19(10-13)31-38(35,36)23-15(26)5-4-6-16(23)27/h4-10,12,31H,11H2,1-3H3,(H,30,34)(H,32,33) INCHIAUX=HGVJOIOYZGOSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268020 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268020 SCANS=4112 625.007935 281.290527 626.036133 67.210213 628.019653 70.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016268021 PEPMASS=602.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SDZ-NKT-343 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41) INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268021 SCANS=4113 284.064301 332.951447 289.131653 97.12149 341.163849 313.259186 438.215973 6430.506348 602.238647 4197.276855 603.266968 117.059639 604.396606 70.23069 END IONS BEGIN IONS TITLE=CCMSLIB00016268022 PEPMASS=580.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SDZ-NKT-343 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41) INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268022 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268022 SCANS=4114 70.062866 3878.334961 70.071373 101.455132 91.052795 2240.75293 121.038612 235.515976 122.09613 760.960938 141.067657 180.67128 170.09552 603.114746 234.087982 1079.376953 262.082825 283.438354 272.143494 54.9174 338.212067 19.93449 581.140747 31.28047 END IONS BEGIN IONS TITLE=CCMSLIB00016268023 PEPMASS=566.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Befetupitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3 INCHIAUX=ZGNPLCMMVKCTHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268023 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268023 SCANS=4115 42.029049 2768.299561 70.062424 23.70286 86.05864 180.952805 113.071465 155.823364 117.069405 136.235687 119.084984 116.026352 128.061508 95.424843 156.080063 373.971985 166.065109 84.229698 167.070984 94.991508 168.081299 356.001923 169.090439 196.539581 172.113861 87.694626 183.090988 146.157715 184.075317 218.379333 195.091537 160.268982 197.107056 1644.994263 207.706818 39.227879 208.099792 76.189636 209.108231 1363.937622 212.129745 98.043694 216.112137 95.336227 219.019913 39.574322 223.122711 687.349243 224.109329 301.983551 224.119156 4727.461426 224.131973 162.40152 225.101913 448.500916 226.130966 284.403442 227.028915 3454.588623 227.118271 4469.176758 237.073151 605.494934 238.134109 5139.200195 239.131088 220.121628 241.133514 1449.66333 252.112122 1287.439941 252.150574 560.29834 253.133606 1917.926758 253.156693 221.445816 255.060699 11096.814453 256.40506 12.507714 266.129883 338.003052 267.058868 70.951942 268.144745 11304.776367 269.134491 503.153137 271.144775 12983.737305 272.388062 23.255234 280.145233 381.689514 282.160339 16761.421875 283.154968 378.00351 284.161499 20.804598 285.160492 2242.812256 285.176208 209.85849 296.088257 1458.269287 296.139587 6350.874512 296.152527 132.803909 297.139923 413.159088 310.156097 1620.302734 310.177002 43.831596 312.172363 758.662903 477.208191 121.940918 493.153748 35.234718 498.212982 11.212291 518.216919 263.354279 522.197266 4409.10498 546.212219 90.124229 548.21167 164.643738 564.196411 272.413361 564.220642 81.721764 564.985657 55.469597 565.615784 45.616936 566.046631 46.984962 566.140198 202.342209 566.153198 333.623871 566.222229 288374.3125 566.254578 16912.923828 566.735107 26.449764 566.796753 21.827187 566.890686 37.786858 566.916809 115.390511 566.931885 953.088013 567.082703 18.325216 567.136719 44.494167 567.627136 18.754358 568.054077 53.772476 568.275818 57.729046 568.484253 33.503113 568.54425 14.274195 568.601257 28.744474 568.722107 59.843685 568.952515 25.079115 569.319763 11.614183 569.777039 13.401245 570.989258 12.216731 573.743469 11.539865 944.031738 66.640144 END IONS BEGIN IONS TITLE=CCMSLIB00016268024 PEPMASS=434.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Win-33377 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNS(C)(=O)=O)cc1 INCHI=InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3 INCHIAUX=NAMOLZVVTPNNTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268024 SCANS=4116 44.033978 76.537659 44.047634 3355.243652 70.064323 169.570282 70.069832 73.34816 72.080223 8966.699219 72.090492 12.225586 74.095512 186.296387 78.985504 47.383793 85.088158 116.803535 86.096283 194.761185 97.065575 11.280571 98.095383 16.121042 100.090637 22.327377 100.111938 45934.324219 100.123901 479.603271 100.665009 16.576109 100.706459 13.21538 100.75325 11.239326 100.810509 11.753585 100.83004 31.173403 101.344055 10.386376 105.034348 42.772526 108.01123 223.975021 117.058403 68.345024 248.052856 31.314644 249.062454 24.289581 253.058884 95.317711 254.054428 13.309102 254.063217 1515.388916 255.059143 53.042068 266.063232 1941.081299 343.056915 103.545052 344.059662 37.143513 361.067139 1277.641968 434.158691 199.208328 END IONS BEGIN IONS TITLE=CCMSLIB00016268025 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rofecoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268025 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268025 SCANS=4117 115.053864 173.22612 178.077179 95.673889 189.068314 121.2519 190.076019 302.963593 191.08548 488.012421 206.0728 341.022034 218.074966 322.62793 236.083237 66.367088 269.062714 1139.978271 END IONS BEGIN IONS TITLE=CCMSLIB00016268026 PEPMASS=341.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talviraline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21) INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268026 SCANS=4118 41.036667 92.424492 43.052547 425.40918 61.008545 140.932236 77.037849 252.656128 102.035912 148.93689 104.04863 229.614227 107.046654 60.388302 117.021851 226.704819 120.044342 97.855202 123.0112 37.644527 132.045853 87.884682 132.07048 88.94416 134.058899 77.918312 151.031708 161.761353 158.048828 146.910034 159.055664 458.924591 163.032303 58.652287 164.039764 130.495087 166.031631 70.371239 173.070923 1970.556152 174.079803 269.843964 180.029297 93.236282 192.035873 1214.677979 207.058701 3279.195801 222.083633 97.543159 END IONS BEGIN IONS TITLE=CCMSLIB00016268027 PEPMASS=450.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NB-598 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC=CC#CC(C)(C)C)Cc1cc(OCc2cc(-c3cscc3)cs2)ccc1 INCHI=InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3 INCHIAUX=KIRGLCXNEVICOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268027 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268027 SCANS=4119 39.021961 361.39859 41.037369 465.216309 43.052662 730.524048 44.978199 414.044769 50.013985 91.406754 51.022362 348.222382 55.053146 2660.85498 58.063766 567.372986 58.994781 97.923622 65.039032 115.845825 67.053841 918.405518 77.038101 28499.025391 77.047516 458.838379 78.991547 74.209236 79.053978 17001.894531 79.062271 221.721832 81.069328 1400.787598 85.010162 333.453644 90.93412 131.088104 91.019051 106.955948 91.054214 26269.783203 91.064499 428.623535 92.608727 21.022024 93.062233 142.780457 93.069542 31968.365234 93.082817 51.758438 95.048897 1562.086304 103.054176 2974.310547 105.044975 594.384705 105.069862 11600.40918 105.081894 104.978683 106.066666 380.908752 106.086037 229.649551 106.090591 115.3526 106.239655 35.307636 107.049911 216.318649 108.072891 93.033035 115.055428 217.50444 119.047585 103.132149 119.08609 2785.324707 120.040138 108.153465 120.082405 314.638733 121.087776 736.971252 121.100998 1121.284424 128.983475 1403.809326 131.048492 117.350266 135.026413 3595.030762 135.050278 124.69236 139.976791 119.18721 143.085251 82.681351 145.065506 201.274597 147.025574 143.054352 149.083405 910.310913 156.054016 83.681351 157.065277 250.867142 164.144196 561.597534 169.064438 100.185074 171.082993 63.724689 177.987274 62.011013 178.890823 47.450798 178.998428 27801.941406 179.012772 107.735703 179.918793 28.022024 180.994156 945.322205 183.080002 89.80249 189.071396 141.482407 190.993073 213.822372 191.00061 544.620239 192.056854 89.703377 193.016022 699.823914 202.999741 533.179077 205.066971 320.221649 208.034042 459.333221 210.050369 170.49556 214.123001 227.757645 221.039536 121.044052 222.050964 133.363419 223.057968 346.894226 227.144455 81.889877 228.004517 86.977974 233.042587 114.603554 235.059067 78.30764 241.017532 129.055069 243.032761 95.911186 251.052231 5584.990723 257.046051 197.36412 260.067627 35.076374 270.18396 128.198227 286.041718 85.648315 298.082825 95.406754 299.092987 342.574799 315.079407 149.549911 328.083588 3584.585205 348.062836 251.727539 END IONS BEGIN IONS TITLE=CCMSLIB00016268028 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baicalin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29) INCHIAUX=IKIIZLYTISPENI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268028 SCANS=4120 71.011749 106.380363 73.02887 292.299988 85.028641 214.949005 103.053558 431.784943 105.03318 274.931641 113.02243 203.107056 123.007835 1088.914429 271.06015 19996.492188 271.080719 82.494682 271.985779 14.402681 272.030457 23.528143 END IONS BEGIN IONS TITLE=CCMSLIB00016268030 PEPMASS=441.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arverapamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 INCHIAUX=UPKQNCPKPOLASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268030 SCANS=4122 42.032017 45.675865 43.015675 117.28373 44.047539 490.159943 44.051643 90.701569 56.048805 20.826422 57.032665 166.514969 65.037254 66.936829 67.054489 55.730061 69.031281 51.397469 70.064743 88.366028 72.080368 155.078598 77.037872 1194.678955 79.054054 3341.592041 79.060951 77.390396 81.06823 33.399261 90.044708 68.377014 91.054024 1268.626953 93.033943 51.522667 93.055321 49.266487 93.069275 257.415009 94.042259 149.288727 94.065536 102.541908 95.048248 99.124458 95.086685 140.522049 96.057762 80.946739 96.081978 195.305176 96.090492 50.06813 103.054123 2884.942383 103.067207 56.073551 103.474564 20.675323 104.972862 26.246115 105.069855 8777.166992 105.078979 120.813583 106.043602 90.223633 106.076904 86.727989 107.049309 1702.247559 107.08506 233.250015 108.088806 37.550926 109.064812 344.360992 109.079262 26.617622 110.097008 75.829102 117.071609 73.00444 118.041145 1562.389893 118.050629 90.506378 120.056915 1729.415283 121.064751 2701.348633 121.077385 70.664177 122.038055 26.745098 122.06546 60.065052 122.096657 221.89415 123.044571 58.249405 123.08149 347.796692 124.052414 413.932648 131.049072 335.19278 132.070435 32.284267 133.027664 68.890076 133.064926 4408.675293 133.076492 142.731354 133.085724 53.470192 134.072647 5644.255859 135.044189 3140.507568 135.070526 90.99192 135.181961 23.743315 136.670792 23.881517 137.059525 324.628876 137.096054 334.607361 138.067825 502.992218 146.072861 88.549538 147.080673 61.110386 149.060303 400.766602 150.05545 36.947067 150.067596 18630.115234 150.082108 155.59137 151.054703 26.802647 151.121399 98.965752 153.0914 316.080627 165.072357 73.941429 165.09137 59258.414062 165.107361 364.593414 165.463608 27.181496 165.685669 22.170874 165.752487 25.994335 165.869003 22.858822 165.918335 21.205055 165.938278 26.174463 165.963806 24.715347 166.195724 24.865698 166.367584 32.884727 166.510361 25.170828 167.070374 26.892023 177.091492 384.28299 179.107117 181.198013 180.102249 53.082535 186.089783 66.64994 187.100525 44.999996 191.094727 22.521551 191.10791 71.997093 193.121414 225.870438 202.093185 41.81292 203.095108 41.31921 203.105881 64.027725 214.122864 28.501528 217.112015 136.614532 218.119232 298.655609 220.134308 133.213165 232.130081 67.437256 233.154037 231.546814 243.139267 220.688538 244.140015 45.341404 246.133789 37.857658 247.144669 952.108521 250.180206 119.067009 260.164154 1405.042725 289.190552 2826.918701 289.206085 26.152527 289.215942 29.590137 398.219269 174.629852 414.261292 56.550842 441.27475 2869.719482 END IONS BEGIN IONS TITLE=CCMSLIB00016268031 PEPMASS=388.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL320649 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)O)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-17-10-20-16(9-21-17)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25) INCHIAUX=FUXWILOXDPWYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268031 SCANS=4123 38.013939 69.807976 39.020817 545.351929 41.036541 1496.370728 43.017387 98.157066 43.052834 143.536423 45.031826 4036.133057 59.049992 45.703064 65.037857 203.72496 68.995865 79.925262 73.064362 11736.439453 73.07531 55.928726 77.03804 91.040222 81.033936 291.295013 93.033203 376.46344 103.054527 11.350829 104.04863 266.669708 105.035957 80.225166 105.070801 92.775948 111.043007 21.859968 114.033707 104.419861 120.041779 46.242081 121.039696 59.394257 130.029434 74.220673 132.043854 397.991089 133.062088 61.56881 136.040939 93.726242 137.024399 250.625381 141.044785 50.100204 142.029495 76.932541 148.035019 54.988895 149.024948 479.36908 160.038528 476.389313 164.035187 130.686676 165.018616 467.822632 169.04097 194.408035 176.031967 26.457916 180.078934 59.199371 187.05072 1016.745972 187.061981 44.836529 189.055573 84.13385 199.051819 10.589402 204.028763 2174.507568 213.028397 279.744293 227.082932 61.315872 231.039886 1943.131714 245.055542 325.444092 249.053619 175.038422 255.07576 161.993744 259.03476 2148.511963 260.042297 25.579218 270.080719 47.466568 271.072083 224.371353 273.052185 62.597542 273.087769 81.559807 277.043304 223.194473 277.050232 38.607018 285.085876 410.697052 298.081726 1082.157715 298.104523 50.223034 299.066193 15.897612 302.064972 49.538834 302.08136 17.121506 303.090881 123.248024 303.099548 184.080017 316.094513 951.989136 317.07135 47.07024 331.092865 1834.676636 331.103943 135.010681 349.102448 579.978577 349.11203 67.015335 370.137604 20.215929 370.142639 122.559265 388.149078 207.914108 END IONS BEGIN IONS TITLE=CCMSLIB00016268032 PEPMASS=410.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL320649 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)O)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-17-10-20-16(9-21-17)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25) INCHIAUX=FUXWILOXDPWYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268032 SCANS=4124 294.079254 570.696289 295.08728 57.432144 365.113159 61.330883 END IONS BEGIN IONS TITLE=CCMSLIB00016268033 PEPMASS=358.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PANADIPLON [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21 INCHI=InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3 INCHIAUX=ZGEGOFCLSWVVKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268033 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268033 SCANS=4125 248.054001 45.756042 290.09671 42.091316 290.102875 201.963348 290.108765 35.721584 316.078522 56.885197 358.125793 48.977772 358.131134 91.769257 END IONS BEGIN IONS TITLE=CCMSLIB00016268034 PEPMASS=314.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Parcetasal [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1 INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19) INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268034 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268034 SCANS=4126 39.021061 109.312477 43.016079 386.469513 55.052811 18.124857 65.028885 41.370499 65.037971 3190.958496 65.044426 70.457634 65.047302 31.150354 77.038841 41.159306 82.06395 70.913948 92.049896 548.064209 93.033653 2560.384521 93.038986 89.903618 106.066132 324.829468 110.060226 6537.84375 110.069756 51.186409 110.075775 68.918266 110.482788 16.68619 111.044266 112.337273 120.974045 30.68425 121.028481 16563.201172 121.040367 882.518616 121.047531 26.872839 121.901085 16.100437 122.121109 10.994901 122.273109 19.553587 122.482811 13.78977 134.059402 141.366486 152.070969 5795.347168 152.078644 53.283035 163.038895 122.110374 194.081116 404.122559 296.088867 40.246635 END IONS BEGIN IONS TITLE=CCMSLIB00016268035 PEPMASS=502.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MIN-117 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(-c2cc3c(cccc3OCC(O)CN3CCC(c4cc(Cl)c(Cl)cc4)CC3)o2)o1 INCHI=InChI=1S/C25H25Cl2N3O4/c1-15-28-29-25(33-15)24-12-19-22(3-2-4-23(19)34-24)32-14-18(31)13-30-9-7-16(8-10-30)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,31H,7-10,13-14H2,1H3 INCHIAUX=XIYDIPLATGRHEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268035 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268035 SCANS=4127 42.032001 362.337341 42.041073 87.001038 44.047794 563.452393 56.048252 895.192993 58.064316 73.643066 70.064644 2424.397461 77.037132 97.866699 82.065086 193.781281 83.024361 527.907593 84.079445 42.317017 86.05928 34.94685 94.065041 812.46283 96.081215 933.049744 96.08918 24.683573 97.089668 106.95546 104.050179 26.785664 114.090179 98.508301 115.051384 29.526377 115.055885 49.304363 128.063019 96.633224 132.04335 199.580933 158.059052 112.869881 158.979507 88.596581 160.974167 37.319111 163.032211 107.609352 170.97757 71.820107 171.045319 61.35638 186.053696 29.703264 199.009216 126.787453 201.004333 46.343979 217.065155 75.3694 227.07962 88.432587 228.034271 997.809753 229.061188 391.518677 230.031403 224.96196 230.048859 110.174538 230.057053 33.145184 232.044174 23.631453 240.035339 111.769981 242.049896 3276.146484 242.060822 44.325878 244.046005 899.462158 244.057953 58.895535 254.05191 58.279552 255.076263 592.489441 256.057037 59.037277 256.067657 101.912636 258.062988 59.366119 268.060211 60.047817 268.066437 684.984192 270.064697 127.802292 270.08194 545.535522 271.080536 29.141731 272.076538 99.158638 286.068176 117.57621 286.076447 2624.326172 288.067657 68.90551 288.073242 643.003174 288.085388 44.713913 461.108185 22.849108 484.122101 157.626114 502.029236 28.950424 502.129242 4700.739258 502.166473 18.259491 503.136108 226.659821 END IONS BEGIN IONS TITLE=CCMSLIB00016268036 PEPMASS=460.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163141 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)cc1 INCHI=InChI=1S/C22H22ClN3O4S/c1-30-17-5-3-16(4-6-17)24-21(28)14-8-10-25(11-9-14)20(27)13-26-18-12-15(23)2-7-19(18)31-22(26)29/h2-7,12,14H,8-11,13H2,1H3,(H,24,28) INCHIAUX=WYSJLNQGGVKBCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268036 SCANS=4128 55.053371 182.317062 56.047871 144.855072 84.080437 1175.94812 84.087784 104.105568 93.05719 206.169846 94.065865 371.159119 112.075417 3240.045898 122.059418 132.111877 124.075821 507.624176 162.090073 70.58812 169.982758 5099.932617 169.992661 90.708122 170.877014 48.052746 171.979294 910.319885 172.001251 78.178078 174.0905 682.286438 197.977356 6170.283691 197.986847 42.75481 198.97052 73.036194 199.973801 1061.773438 218.135529 26.486231 225.972595 2445.430664 225.985168 48.843277 227.970001 465.956238 235.143753 1078.562256 309.046173 19.757174 END IONS BEGIN IONS TITLE=CCMSLIB00016268037 PEPMASS=543.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nastorazepide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38) INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268037 SCANS=4129 95.086227 112.0 119.069298 98.0 133.076569 97.0 217.134064 105.0 231.153656 52.0 246.089554 97.0 380.228516 205.0 424.212372 72.0 543.258728 583.950928 639.599976 11.0 983.474792 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268038 PEPMASS=319.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Robalzotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1c2CC(N(C3CCC3)C3CCC3)COc2c(F)cc1 INCHI=InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22) INCHIAUX=MQTUXRKNJYPMCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268038 SCANS=4130 39.023457 166.89772 44.013119 762.403625 51.425518 57.311695 53.038677 1209.596558 53.045681 40.450394 55.054375 21344.330078 55.062298 180.244858 55.270157 31.419144 70.065277 856.64093 77.038643 1086.570679 82.064476 246.417206 84.080254 171.694595 91.055168 122.834068 93.663338 59.124779 95.028694 46.318027 95.123795 28.679661 98.096916 161.777832 101.039154 309.601654 103.054024 8301.158203 103.061607 264.393463 103.140518 17.475822 109.044502 448.08371 118.064934 63.744904 121.045334 457.938873 123.060257 5876.933105 124.713432 15.608515 125.040497 90.197754 126.127739 376.643982 127.057457 85.267075 128.050797 120.382576 131.048416 1392.761963 137.128479 13.748432 139.051971 98.572273 146.053391 124.129059 149.040359 1192.703735 151.019196 212.096191 151.055374 6678.058594 151.661972 13.988312 161.076752 169.975189 163.055573 700.059265 165.033981 311.321838 167.050095 265.641479 174.05397 182.853592 177.034851 2472.354004 177.045609 193.37262 177.069504 120.079933 179.05043 3128.484863 180.081009 115.375397 189.034409 44.862984 191.085922 252.044174 192.045303 407.909424 193.481888 39.261066 194.061569 13927.107422 194.078964 80.387794 195.102325 33.890419 203.087845 118.489006 205.103302 572.981934 206.060928 2064.456787 211.087128 488.144653 217.108017 98.596016 220.113541 953.652344 221.09726 153.361115 222.128067 164.264938 223.087326 409.785675 231.083008 407.950439 234.127106 223.063019 246.094711 1196.171753 248.10849 7096.57373 248.129135 85.511681 260.107727 220.647324 265.134735 4456.435547 277.132202 579.120605 277.177307 249.525421 302.155182 411.17337 319.180939 2199.89624 END IONS BEGIN IONS TITLE=CCMSLIB00016268039 PEPMASS=407.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Samotolisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21 INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3 INCHIAUX=ACCFLVVUVBJNGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268039 SCANS=4131 73.064583 2366.850098 112.901688 10.240946 222.105011 10.759054 335.151306 19454.203125 336.328583 21.385817 337.158142 207.412506 375.18222 429.637146 407.206665 13072.649414 456.982971 10.240946 553.858643 13.168509 END IONS BEGIN IONS TITLE=CCMSLIB00016268040 PEPMASS=335.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160544 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1ccc(C2c3c(cc(O)cc3)OCC2c2cc(O)ccc2)cc1 INCHI=InChI=1S/C21H18O4/c22-15-6-4-13(5-7-15)21-18-9-8-17(24)11-20(18)25-12-19(21)14-2-1-3-16(23)10-14/h1-11,19,21-24H,12H2 INCHIAUX=IFSBVHHCXQBPNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268040 SCANS=4132 65.038269 306.37381 68.996635 129.143768 77.03891 339.839935 93.033836 747.624817 103.055191 134.233475 107.048973 2203.546143 121.038383 140.298859 131.049774 160.909698 197.058319 64.559608 197.097458 32.167728 207.079575 108.74427 225.088028 236.008728 END IONS BEGIN IONS TITLE=CCMSLIB00016268041 PEPMASS=327.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydroquinidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268041 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268041 SCANS=4133 39.023178 216.194885 39.024014 39.691784 41.038795 188.983963 42.034542 296.974792 44.049503 192.274796 53.038689 190.757278 55.05439 4592.656738 56.049435 283.266418 67.054253 681.028748 68.048866 298.934021 69.070396 369.802643 70.065994 180.185074 79.055412 129.719879 80.049324 325.127441 81.06945 296.696411 82.064522 1253.914795 82.070686 68.035271 83.08506 416.312805 84.080704 485.898773 91.053947 153.722855 93.070694 225.580048 94.06459 152.783966 95.072617 224.005722 95.084999 128.772064 97.1007 60.455715 98.095856 424.810638 105.069565 74.534363 108.081039 413.801941 110.096519 1808.597656 111.079018 103.724472 112.111862 299.81665 115.054504 66.200386 117.056816 307.104706 117.065468 64.779327 122.095879 179.270294 124.1119 454.998688 126.128853 377.711884 131.073639 124.153343 134.097061 77.05838 136.111679 490.881439 138.127441 345.717773 140.140366 62.362389 143.071747 328.565094 145.049744 149.645187 145.066559 57.468769 148.110764 65.02224 154.065414 308.392487 157.053452 79.677681 158.059311 216.298233 160.075653 2389.681396 160.088623 30.537361 162.090775 316.743683 167.072647 332.286224 168.13765 414.32486 169.053055 115.497147 170.060287 246.741043 172.075394 1471.624023 173.075195 102.917259 174.092667 235.603455 182.058105 81.221283 183.068558 209.270111 183.105957 41.573948 184.076355 1421.025879 185.077423 83.648369 186.091888 1170.532227 188.072937 95.785942 189.078781 195.191116 193.088058 53.35284 196.076141 269.764435 198.090912 691.976562 200.070786 35.807411 200.108536 157.810074 202.08606 244.319489 210.091232 306.525604 213.104416 174.582687 213.11145 43.188053 214.087006 50.554451 214.122101 89.936432 224.1082 238.819153 225.102798 71.255989 226.121475 217.599442 227.117783 1105.17627 236.10701 86.27877 238.121643 39.543774 238.127457 117.359352 239.117386 122.969437 250.126358 33.925251 251.108047 95.405182 251.118179 210.650452 252.136948 192.773224 253.132233 882.810974 254.153442 291.100891 254.578491 10.81427 266.141785 54.57708 266.153839 440.677948 267.1651 81.163582 280.162964 92.724472 280.172302 356.19754 281.165527 825.229187 282.186218 69.482841 292.17392 57.308216 293.17334 43.756611 294.167999 65.558655 297.190308 64.479134 298.182861 97.447975 299.21106 94.393188 299.218231 127.017654 309.196533 5814.724609 309.216309 122.053383 311.015045 31.687603 327.206757 15043.925781 327.22937 82.477562 328.497528 17.2187 328.963257 11.739742 329.055969 28.848927 329.202454 95.111984 329.48761 33.711067 330.229279 22.632286 END IONS BEGIN IONS TITLE=CCMSLIB00016268042 PEPMASS=527.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Velusetrag [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN(C)S(C)(=O)=O)cc2ccccc21 INCHI=InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31) INCHIAUX=HXLOHDZQBKCUCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268042 SCANS=4134 122.09761 23.776127 362.188416 20.419455 485.180695 49.085625 485.187958 55.245426 527.232544 756.872192 END IONS BEGIN IONS TITLE=CCMSLIB00016268043 PEPMASS=505.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Velusetrag [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)c(C(=O)NC2CC3CCC(C2)N3CC(O)CN(C)S(C)(=O)=O)cc2ccccc21 INCHI=InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31) INCHIAUX=HXLOHDZQBKCUCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268043 SCANS=4135 44.049507 1400.37146 56.049236 376.887512 67.053902 724.688721 68.04953 74.261063 70.064804 365.863495 77.038528 1166.799438 82.065475 625.787781 86.060646 337.940765 91.05378 2201.477539 93.069702 2807.04834 105.044632 85.036758 108.081932 141.290329 110.097321 231.078781 122.026878 8766.335938 122.094971 71.16729 124.022339 110.143295 124.111923 1096.497559 166.051941 155.297821 167.126907 71.494377 172.039291 2132.418213 174.054123 480.928009 183.079971 641.024841 189.066101 485.455383 190.04863 62.036758 195.152267 102.555138 197.167206 36.375088 214.086227 3459.071777 215.083527 139.209549 231.112991 849.541687 247.111664 195.159805 249.126541 578.623413 258.133484 214.841721 271.146606 98.110275 275.142334 10007.364258 275.162079 50.362328 281.130493 178.082535 323.176117 3792.57666 463.192108 209.801224 463.211182 71.204048 505.24762 8992.535156 506.267487 177.890915 END IONS BEGIN IONS TITLE=CCMSLIB00016268044 PEPMASS=487.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1053621 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1 INCHI=InChI=1S/C26H20ClFN6O/c1-34-13-18(12-31-34)16-7-19-17(11-30-26(19)29-10-16)6-15-8-21(28)24(9-20(15)27)35-14-25-32-22-4-2-3-5-23(22)33-25/h2-5,7-13H,6,14H2,1H3,(H,29,30)(H,32,33) INCHIAUX=RCTWUPQMPJEKLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268044 SCANS=4137 131.05983 1521.741455 132.06781 6277.865723 199.096115 95.091446 211.099564 132.761688 277.05307 34.741249 356.071991 74.294762 357.091095 630.413513 467.139984 511.428131 487.145111 209.18779 END IONS BEGIN IONS TITLE=CCMSLIB00016268045 PEPMASS=336.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PANADIPLON [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21 INCHI=InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3 INCHIAUX=ZGEGOFCLSWVVKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268045 SCANS=4138 37.007732 87.038773 38.015015 376.83902 39.023323 1089.807617 39.028538 48.24963 41.038986 2215.787598 41.043068 107.746742 55.030224 141.10318 69.033363 10220.673828 69.041672 261.241669 69.048355 78.048561 117.04332 124.469872 129.044922 437.119385 144.055832 321.672058 145.039337 423.060822 154.040298 200.752518 171.068512 78.078224 172.051254 1459.885254 181.05043 83.571922 200.068665 59.848663 211.063004 51.928825 226.072388 14735.841797 226.093567 70.18087 237.079803 86.905487 238.114304 26.482229 268.119019 5416.629883 268.138885 140.833542 268.147369 23.25881 294.099579 535.452454 336.143524 324.556 END IONS BEGIN IONS TITLE=CCMSLIB00016268046 PEPMASS=539.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=T-1095 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3 INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268046 SCANS=4139 243.047256 217.687164 319.085846 71.108398 319.09433 123.232231 320.107452 14.312331 539.153259 1125.847412 539.187805 78.018555 540.134155 19.749838 540.150879 81.845863 END IONS BEGIN IONS TITLE=CCMSLIB00016268047 PEPMASS=517.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=T-1095 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3 INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268047 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268047 SCANS=4140 43.01825 128.935791 45.034023 98.366272 53.038776 661.322205 55.017105 57.91251 55.054691 36.485207 57.033504 173.468903 69.032875 443.479156 71.049911 98.837959 73.028297 317.25528 77.023178 545.948975 81.033195 764.847839 83.048935 33.313572 85.027832 236.192795 87.043594 49.190395 97.027748 541.786377 99.043541 142.00116 103.053841 42.829998 109.028023 915.292236 125.058884 300.253784 127.038979 374.579285 131.048874 11706.257812 131.058868 170.086761 131.075806 32.497154 131.796921 17.781576 144.058701 64.693275 145.052292 25.108097 145.064789 420.100525 153.055786 88.866371 173.059937 1687.398926 197.059158 30.010717 204.990402 12.208009 239.071091 15.454283 279.09726 98.399185 279.106842 114.756432 285.091095 28.195789 297.111481 824.222473 321.11142 28.621002 END IONS BEGIN IONS TITLE=CCMSLIB00016268048 PEPMASS=521.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nastorazepide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21 INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38) INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268048 SCANS=4141 26.142509 148.0 41.03841 231.0 42.034428 131.0 43.227024 145.0 55.054062 5728.0 55.059021 216.0 57.069927 4039.0 70.028793 205.0 72.080544 447.0 78.041374 129.0 81.069801 578.0 83.085373 4897.245117 95.083824 191.0 95.533089 130.0 98.095695 433.344818 101.096771 137.0 106.075768 126.0 107.059921 160.0 112.111183 438.0 114.090828 348.0 117.056252 189.0 118.065239 5996.980469 119.059731 2122.0 120.079826 177.0 121.076202 524.160767 121.083092 162.839233 123.096642 127.0 124.130394 168.0 126.09156 196.0 128.050797 244.0 130.062256 181.0 131.059937 10172.607422 131.073578 193.0 132.055328 337.0 132.068024 28844.0 132.081177 479.0 133.088104 143.047165 138.054459 397.0 143.061661 247.0 144.043198 749.0 145.076172 7282.70459 146.023102 422.664124 146.05983 1808.028809 147.054657 6905.234863 149.070999 217.0 150.053726 218.0 157.075714 1180.497925 158.070053 953.689453 159.053574 162.0 159.092087 434.0 160.064835 492.0 161.071136 2469.0 162.078384 6777.0 163.049576 481.09436 171.057617 252.871429 172.08757 534.410889 173.071136 2793.187256 173.084503 213.011673 174.104111 220.0 175.086685 1248.0 177.068008 232.0 184.083374 213.0 185.070892 1784.0 186.06311 299.0 186.128647 181.0 187.117844 131.325653 187.123398 346.674347 188.132462 708.0 188.141708 500.0 189.066025 1878.0 189.13855 1235.0 189.154953 181.0 198.126984 218.0 199.072906 251.0 200.143478 1684.330078 201.090302 383.742981 201.140625 369.205048 202.060547 154.0 202.095612 1125.0 203.0811 726.58429 205.064209 179.0 205.506561 138.0 207.077423 200.0 213.13829 1322.864868 214.061142 289.0 214.126083 133.0 214.14624 4223.085449 215.964005 131.0 216.076965 3527.0 217.133499 19255.0 219.149918 1481.669312 226.121918 225.0 227.149918 201.864365 227.1586 290.13562 228.077347 584.356262 229.133942 777.578491 230.141418 1906.378662 230.165451 898.321899 231.148819 8940.0 233.056885 255.357147 233.13208 150.0 240.150162 291.0 241.134338 2673.249512 241.154358 1084.673462 243.152863 196.0 244.164703 243.0 245.126602 133.0 245.165771 1010.75 246.087128 1184.385498 246.135056 276.0 247.142944 1812.531982 251.945435 127.0 257.150482 307.0 258.159668 4612.0 259.143921 20859.0 260.13858 243.728714 271.152435 140.0 272.223175 206.0 274.152466 655.418457 276.169952 11332.078125 283.167175 317.0 284.139435 4077.566406 286.155487 163.0 289.22818 934.889648 290.151917 197.0 299.211792 6804.602539 301.216522 259.0 301.227203 9011.429688 301.245483 172.530869 302.149536 16728.496094 302.160126 146.0 303.170074 126.0 309.068146 147.0 312.239716 161.0 313.227142 2208.001953 314.220703 335.3815 315.210297 606.0 323.210541 361.0 329.225861 236.0 340.237854 1722.027466 341.211304 228.915558 341.222382 6890.466309 341.255035 133.0 358.250214 6900.159668 366.218567 191.0 383.18631 136.0 384.228882 3939.465576 421.186279 1188.775879 503.261719 352.5 521.275391 438.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268049 PEPMASS=312.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clodacaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl INCHI=InChI=1S/C16H26ClN3O/c1-4-19(5-2)11-12-20(6-3)13-16(21)18-15-10-8-7-9-14(15)17/h7-10H,4-6,11-13H2,1-3H3,(H,18,21) INCHIAUX=MLUILGIMZAVBDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268049 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268049 SCANS=4142 42.034489 499.825195 44.050343 8596.105469 56.049519 1095.390137 58.065643 226.894852 70.064507 479.913269 72.044174 810.518982 72.080795 16380.30957 72.094711 54.50198 77.037827 236.829178 84.080513 2299.847412 86.060089 107.272011 94.065224 194.774582 98.060036 268.111664 98.095291 61.636005 100.07534 9949.12207 100.111908 41247.054688 100.123535 307.145416 100.761246 18.382393 101.443466 25.465183 101.857811 12.990801 102.096237 61.985558 104.048477 114.253609 112.074944 288.014435 113.082771 696.313965 118.06591 200.37587 132.078674 146.202377 138.010498 100.935608 140.025528 1039.548096 154.040695 491.018402 173.10878 202.084076 174.1138 103.590012 203.118546 90.935608 209.086304 234.714844 210.055389 99.055191 239.094131 1912.556396 239.107513 91.26281 END IONS BEGIN IONS TITLE=CCMSLIB00016268050 PEPMASS=288.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thionisoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC(Oc1ccccc1SC)c1ccccc1 INCHI=InChI=1S/C17H21NOS/c1-18-13-12-15(14-8-4-3-5-9-14)19-16-10-6-7-11-17(16)20-2/h3-11,15,18H,12-13H2,1-2H3 INCHIAUX=NDVZIUGCCMZHLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268050 SCANS=4143 42.034122 38.577007 44.050209 3665.843994 44.056183 46.512569 117.069511 199.945129 END IONS BEGIN IONS TITLE=CCMSLIB00016268051 PEPMASS=836.665 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Erythrosin B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12 INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H INCHIAUX=OALHHIHQOFIMEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268051 SCANS=4144 582.854858 199.3918 709.748535 162.864944 836.663696 18659.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016268052 PEPMASS=791.879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=iopromide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I INCHI=InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29) INCHIAUX=DGAIEPBNLOQYER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268052 SCANS=4145 413.967133 43.479164 531.899109 159.899475 558.882874 221.644867 572.899353 314.144501 END IONS BEGIN IONS TITLE=CCMSLIB00016268053 PEPMASS=417.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ramipril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21 INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28) INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268053 SCANS=4146 28.598349 12.861792 44.050327 1423.489014 44.055798 16.310774 44.058739 12.348315 45.034199 1205.644409 45.039028 73.102928 46.028435 43.229649 48.022629 16.218353 51.120708 14.987589 55.053608 32.492615 56.049797 5081.470703 56.056488 109.42746 56.061737 21.183657 57.033504 22.709351 58.065384 42.1483 65.038437 67.104034 66.040916 16.373663 67.054703 43.707893 68.049583 28.270588 70.065414 14.289308 73.06498 1328.811768 73.07148 47.396389 74.024094 446.029724 80.049446 16.271059 82.065735 88.138382 84.044647 100.12513 89.199814 12.878654 90.930267 14.387241 91.046951 48.875931 91.053963 12710.844727 91.063316 114.302818 91.068489 33.918217 91.782394 14.269933 92.064468 16.757439 93.069267 60.026257 102.054756 3552.471436 102.065422 49.4571 102.091782 11.972536 102.763542 10.911681 103.051537 24.571358 105.069916 199.332962 107.048187 20.326616 108.080559 41.376408 110.095924 1859.089966 115.054443 293.505737 115.05896 18.520266 116.933128 12.638821 117.043594 30.920931 117.051544 11.827579 117.060013 14.828381 117.06974 15858.551758 117.076813 52.679729 117.082893 172.537994 117.107986 11.758949 117.687523 10.588497 117.746407 11.50424 119.084396 101.008606 121.066246 30.652716 128.061172 18.803099 130.075058 25.244421 130.085953 6473.461426 130.098541 136.688629 130.105682 13.652589 131.081818 21.304873 132.077225 21.867352 134.096451 3667.445312 134.105286 62.259949 134.110687 20.663517 134.116486 12.527031 135.093185 12.415323 136.110962 13.228612 138.091431 157.857239 143.084991 119.418884 144.081604 143.511093 144.088959 30.359074 145.064087 34.507858 156.101974 1831.571045 156.109421 50.852116 156.113159 18.682926 157.098267 19.729172 160.103302 25.505751 160.112167 7507.981445 160.12149 45.403145 160.127869 24.121555 160.136841 53.458508 161.000748 11.945873 161.125778 42.795277 162.127213 98.459007 163.119278 10.545018 164.106674 24.613384 182.116867 21.312065 188.107574 118.205788 206.118332 298.99176 206.153809 146.233215 210.111237 17.722298 228.17804 18.729839 234.052536 13.072903 234.104156 14.658054 234.130188 21.649408 234.148956 21362.537109 234.164505 61.180038 234.17038 35.069645 235.134262 17.346952 235.164734 62.574406 235.17337 30.557735 235.188843 16.542574 236.159363 78.881302 272.156891 10.675735 272.163971 91.542465 273.167358 27.457422 297.195099 11.479764 343.189911 44.046844 343.202087 2068.192871 343.211029 48.760105 344.194946 62.451988 344.214294 50.954865 417.239105 232.144424 END IONS BEGIN IONS TITLE=CCMSLIB00016268054 PEPMASS=375.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1155028 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H19FN2O5/c1-27-18-15-12(8-14(20)16(18)21-6-4-11(23)5-7-21)17(24)13(19(25)26)9-22(15)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26) INCHIAUX=VPZCURYSPDFVIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268054 SCANS=4147 218.048508 88.450371 260.096619 156.816986 288.089874 551.86554 314.10556 94.906769 316.086182 352.864594 357.12439 1362.526489 357.146454 42.478584 END IONS BEGIN IONS TITLE=CCMSLIB00016268055 PEPMASS=372.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1601-18-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2 INCHI=InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3 INCHIAUX=OKHORWCUMZIORR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268055 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268055 SCANS=4148 20.560848 60.0 39.864502 57.0 43.292782 13.0 55.0606 11.0 58.653191 101.0 65.037888 87.0 67.055809 102.0 67.403503 11.0 74.015663 90.0 75.023438 494.0 84.991074 137.0 85.066383 84.0 93.035172 99.0 94.040741 106.0 95.085403 104.0 105.4394 100.0 110.969185 64.0 110.999115 13242.791992 111.008667 327.360687 111.116486 87.0 111.773064 54.0 112.295059 22.0 112.366638 32.0 112.38662 21.0 112.99662 1793.510986 113.00853 99.0 113.125435 24.0 121.040367 62.0 124.726044 98.0 129.011108 1150.0 129.065842 12.0 131.006897 295.0 133.398209 81.0 138.808731 149.0 138.884613 112.0 138.897568 53.0 138.930893 43.0 138.977173 28.0 138.994141 41503.0 139.006226 3370.656982 139.016052 43.0 139.192032 32.0 139.251343 48.0 139.29953 48.0 139.534836 66.0 139.609268 23.0 139.646393 24.0 139.744766 52.0 139.75592 11.0 139.774475 34.0 139.802338 29.0 139.815338 24.0 139.867523 40.0 139.98996 41.0 140.060577 12.0 140.129364 32.0 140.146103 32.0 140.272568 25.0 140.991486 5371.634766 141.03067 24.0 141.077301 11.0 141.092224 21.0 141.280716 48.0 141.876862 12.0 141.929245 11.0 142.052765 12.0 142.138885 11.0 142.161362 41.0 142.213791 11.0 142.221283 11.0 142.434891 35.0 142.614899 21.0 142.69368 12.0 153.90744 57.0 157.306595 36.0 183.567459 11.0 276.240021 11.0 312.07843 157.0 328.291351 11.0 351.923065 11.0 353.267883 101.0 503.178986 11.0 1294.755737 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268056 PEPMASS=295.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=aspartame [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268056 SCANS=4149 43.019653 210.032837 46.029491 209.593109 70.029243 432.354523 77.040161 159.465408 88.040817 531.011536 91.055031 740.692078 93.070251 321.270081 103.054771 1272.025513 103.18499 24.222616 118.063499 128.855408 120.081223 5499.671387 121.065605 351.219788 128.046951 87.487587 130.06456 367.75589 172.077988 89.714157 175.085892 234.091583 180.10173 289.106018 182.062622 81.352898 190.085861 191.837585 200.072235 249.403595 END IONS BEGIN IONS TITLE=CCMSLIB00016268057 PEPMASS=370.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-181101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cncnc1N1CCN(CCCc2c[nH]c3c2cc(F)cc3)CC1 INCHI=InChI=1S/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3 INCHIAUX=NRLXAYBZNVHRFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268057 SCANS=4150 42.034229 55.159824 44.050426 161.844742 55.054745 37.283699 56.049992 207.250519 58.065937 223.1689 58.068623 106.938683 70.065651 254.918579 71.06147 124.106796 79.028999 66.510292 83.06134 61.382965 84.069321 185.765152 84.081543 398.152039 96.032127 322.749695 97.077271 96.108932 99.092781 255.69191 107.048927 78.200508 109.040695 77.30423 109.049004 58.89537 109.063026 240.112061 110.047554 167.163223 111.054756 328.654297 112.051201 48.945621 120.056664 67.637093 121.040222 67.458466 124.050949 129.580627 125.070839 104.718803 135.041748 72.77932 135.048721 299.233734 135.080566 94.072884 137.058945 2542.398682 148.056305 1702.888672 152.082443 8206.579102 152.096161 84.56636 161.066193 102.966537 163.0755 303.759094 166.097702 37.788353 174.071259 70.419838 176.087326 626.258057 178.0979 907.647034 180.113525 110.87085 192.099991 60.678226 202.102478 17.016565 209.140137 83.538849 219.129715 467.149109 247.144257 26.682886 326.169281 10.128842 368.187744 62.522114 370.16214 33.839336 370.181702 67.17704 370.204437 1580.235962 END IONS BEGIN IONS TITLE=CCMSLIB00016268058 PEPMASS=346.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACODAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C)c1ccc(Nc2c3c(ccc4ncnc43)[nH]c(C)c2)cc1 INCHI=InChI=1S/C20H19N5O/c1-12-10-18(19-16(23-12)8-9-17-20(19)22-11-21-17)24-14-4-6-15(7-5-14)25(3)13(2)26/h4-11,23-24H,1-3H3 INCHIAUX=YHHUQUILBRTPTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268058 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268058 SCANS=4151 56.050396 205.441345 108.044174 256.930511 121.074539 160.154602 130.419876 91.399101 158.072006 378.4104 170.072113 175.815231 182.072205 263.69165 182.08461 53.979656 183.078415 1146.362549 197.083466 299.456635 197.094131 218.59375 246.104507 77.790474 263.133179 30.539379 273.113525 165.869705 274.121613 792.364075 289.1315 123.611679 291.12381 21332.529297 291.142853 66.234993 292.006805 30.060942 292.141479 174.135956 302.13913 7667.280273 303.168488 20.634655 304.167969 318.804779 316.120239 2110.37085 330.134491 56.266281 346.011261 57.096832 346.087219 42.228313 346.123688 100.760017 346.166412 84883.796875 346.189178 2058.323242 346.707306 80.870056 346.718536 169.864532 347.149628 188.654297 347.424225 33.124443 347.512054 18.766594 347.520386 49.081367 347.535919 12.000482 347.594238 35.648617 347.623291 12.217958 347.673096 27.88501 347.748383 24.634132 347.908783 44.221867 348.042053 10.399833 348.135498 10.270865 END IONS BEGIN IONS TITLE=CCMSLIB00016268059 PEPMASS=363.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mesulergine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21 INCHI=InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3 INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268059 SCANS=4152 42.034344 62.098888 44.050758 183.650772 56.050011 193.909439 70.066429 78.140114 91.054199 62.345837 97.075783 55.44463 135.022171 324.346069 143.085434 146.520462 144.079758 530.360718 167.071045 88.669624 168.081161 3772.476807 168.098984 50.513401 170.096451 909.598389 181.087387 200.374649 182.095901 1090.344482 184.111572 1260.799194 193.088715 69.30088 194.095856 206.28508 196.099625 117.923256 196.112442 58.084572 197.107697 387.543915 206.093994 94.519379 206.099442 133.586563 208.111786 319.664703 211.12326 2794.335938 211.139908 99.938049 221.109055 73.455933 222.113663 309.519226 223.122925 857.839966 225.137711 701.308472 237.139389 1170.832764 238.135315 92.203659 254.163803 538.727234 318.126526 2988.699463 318.157074 59.332802 319.120819 47.677429 END IONS BEGIN IONS TITLE=CCMSLIB00016268060 PEPMASS=477.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=meclocycline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12 INCHI=InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32) INCHIAUX=RNIADBXQDMCFEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268060 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268060 SCANS=4153 98.063416 181.267273 154.052094 104.096252 235.014832 255.088089 317.021454 58.040123 370.082977 79.179665 424.059296 94.66938 460.07605 878.170532 END IONS BEGIN IONS TITLE=CCMSLIB00016268061 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-582949 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1cn2ncnc(Nc3c(C)ccc(C(=O)NC4CC4)c3)c2c1C INCHI=InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27) INCHIAUX=GDTQLZHHDRRBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268061 SCANS=4154 106.065498 101.254211 107.05954 35.514317 117.036537 38.437225 180.07814 34.285583 208.086365 63.641014 222.091034 58.450977 234.092957 67.651314 237.114258 212.205353 263.092285 93.657211 264.07486 47.752876 265.108795 236.050354 278.130066 48.931263 291.088135 786.027832 293.103577 165.6035 295.156158 96.965073 322.164398 544.593018 348.14679 490.325012 350.149933 73.565887 350.162659 800.912292 END IONS BEGIN IONS TITLE=CCMSLIB00016268062 PEPMASS=322.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=famciclovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268062 SCANS=4155 39.024048 137.052307 41.039417 535.55719 43.018967 6313.974121 43.027092 166.092773 55.029858 203.787079 55.054913 1200.396484 55.062664 80.796394 57.034637 282.279907 57.070709 1221.858765 61.028576 172.845306 65.039459 967.393433 66.034653 27.294621 67.029091 163.170242 67.040886 138.074524 67.054886 4627.998535 67.06028 199.133667 79.029694 302.775208 79.054916 85.823807 80.050186 341.688843 81.045021 95.611671 81.070587 78.627197 82.039772 704.005859 85.065132 3689.080322 92.050896 209.308578 94.040497 3014.460938 94.06562 170.232208 95.074532 134.876648 103.076248 171.336548 106.039711 212.06369 107.035957 179.236679 107.046623 137.561218 108.045105 99.334984 109.051353 4724.833008 109.064621 147.532333 119.035233 1400.934937 119.061516 100.102867 120.05584 74.023857 121.051399 990.254761 121.075844 260.271912 127.076332 232.164886 131.034454 159.438889 131.058914 84.25 132.067795 66.613426 133.074966 320.374878 135.055344 316.089783 136.047806 102.201965 136.062286 52516.230469 136.076904 469.92569 136.407547 14.063919 136.851593 20.80208 137.046387 373.98587 137.060165 621.729065 143.059143 81.243637 145.062836 94.223183 145.086517 1255.981934 147.067764 235.754303 147.083481 84.763535 148.062485 6105.251953 148.088364 184.731476 149.060349 148.572281 149.080688 86.041252 150.080704 184.863632 160.071991 53.616596 160.089233 113.264893 161.091873 48.199879 162.078247 197.654907 163.086243 65.136803 173.069138 248.414139 174.077591 213.962662 175.095779 793.615662 185.084396 316.725128 186.078064 447.025269 187.086288 1115.090332 190.108063 327.228607 200.094452 157.000519 201.10025 267.935181 202.108765 12384.00293 203.095352 113.016579 220.119431 3132.638184 235.116501 262.097595 238.130081 2012.026367 262.130524 5532.509277 280.122864 63.997669 280.140991 9633.933594 282.580353 10.235998 322.114471 82.078728 322.152039 4579.98877 END IONS BEGIN IONS TITLE=CCMSLIB00016268063 PEPMASS=470.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-724714 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)NCC=Cc1cc2c(Nc3cc(C)c(Oc4cnc(C)cc4)cc3)ncnc2cc1 INCHI=InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32) INCHIAUX=LLVZBTWPGQVVLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268063 SCANS=4156 183.079849 108.657219 258.100006 240.371933 272.119415 484.483337 273.12558 781.088684 369.171051 265.378235 381.170349 2244.357666 470.218079 497.922089 END IONS BEGIN IONS TITLE=CCMSLIB00016268065 PEPMASS=358.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL103025 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CC(c2ccc(C3=CCN(C(=O)CO)CC3)cc2)=NO1 INCHI=InChI=1S/C19H23N3O4/c1-13(24)20-11-17-10-18(21-26-17)16-4-2-14(3-5-16)15-6-8-22(9-7-15)19(25)12-23/h2-6,17,23H,7-12H2,1H3,(H,20,24) INCHIAUX=UZDQAKCZSLBAOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268065 SCANS=4158 42.035297 105.506264 43.019112 169.700607 54.034672 76.485184 56.05032 3752.168213 56.058933 31.238283 57.054699 17.224768 60.045078 1695.174805 68.049721 37.268539 80.049065 251.554321 81.04583 777.098938 82.065453 344.776428 84.044136 57.785862 88.039299 329.547302 91.054703 120.491486 98.060806 145.301743 102.05526 30.100332 104.050812 38.884563 106.064415 236.627182 115.053917 534.59729 117.070274 667.382996 127.054726 113.765099 128.062363 435.229584 130.065338 700.371155 131.0849 102.315269 141.068512 290.721436 142.079666 98.054024 143.073242 156.313873 144.070175 71.302147 144.081238 950.336548 145.091354 49.051365 146.095947 365.86322 152.064392 67.545555 155.073761 171.043335 155.087006 68.20797 156.080872 832.217346 158.084396 270.489594 158.097946 187.854996 167.088364 50.031246 168.080536 84.421448 170.097031 697.153748 171.092194 116.561378 172.113571 137.865417 173.107208 1469.502686 182.097244 167.244949 183.095078 73.605171 186.108688 58.172401 197.102249 59.443531 197.109406 144.153687 203.112564 51.804859 206.09967 29.262957 211.12323 1874.653564 216.101624 61.652592 217.132797 68.550911 222.113556 38.931755 223.123062 1022.108093 227.118835 247.32663 229.133606 322.735565 229.142975 109.91494 231.112015 51.174118 240.149323 519.128052 241.132767 326.008759 243.112762 114.709671 257.129425 1338.416992 258.159058 197.438263 268.143463 852.754761 286.15744 227.731293 298.155884 3460.135986 298.178284 19.611074 299.14975 286.919281 316.157684 89.638725 316.165192 865.983521 END IONS BEGIN IONS TITLE=CCMSLIB00016268066 PEPMASS=296.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mebendazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1nc2c(cc(C(=O)c3ccccc3)cc2)[nH]1 INCHI=InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) INCHIAUX=OPXLLQIJSORQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268066 SCANS=4159 50.015095 146.014236 51.023586 837.96637 59.0131 169.308762 63.347099 17.423508 76.976929 37.439594 77.027138 296.148804 77.038956 25125.84375 77.049828 256.033264 77.695801 17.128309 77.787117 22.357922 78.008896 15.786136 78.111496 18.478374 91.055069 36.584282 95.049614 1447.303711 104.038223 255.379272 105.014671 42.18557 105.033882 19889.394531 105.046021 884.391296 105.590057 20.795422 106.105408 19.841402 130.040527 862.751221 131.02388 291.127075 131.0495 192.255951 132.05632 358.479401 140.050262 108.371819 147.078903 32.964191 150.065247 100.769623 154.06517 47.210861 156.080627 122.480179 158.03566 309.747833 159.042786 1188.744263 159.059235 21.247641 166.06456 259.758514 176.047043 23.751932 181.074692 147.731918 186.023636 42.122402 186.030563 697.277527 186.039444 163.105942 195.06926 43.165882 208.086914 79.370361 236.081207 140.630966 246.067551 69.330894 252.113998 66.860497 263.810242 18.228983 264.055664 57.692791 264.077332 50274.476562 264.096619 268.152435 264.177704 13.158007 264.548492 24.193071 265.018311 10.336516 265.028931 37.053211 265.090881 20.471247 265.370453 21.162683 265.381897 29.281656 265.387543 12.607786 265.607635 14.991126 265.925262 11.701247 266.410217 27.677914 266.548676 14.672043 296.103882 711.153931 296.126251 54.476036 END IONS BEGIN IONS TITLE=CCMSLIB00016268067 PEPMASS=343.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sembragiline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1 INCHI=InChI=1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23) INCHIAUX=VMAVCCUQTALHOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268067 SCANS=4160 56.05085 135.989609 68.026344 923.967102 83.029999 585.053467 84.045235 134.916443 89.037834 66.878532 104.049377 62.775173 106.066193 61.91703 108.043701 185.010635 109.016472 16.019131 109.034637 67.340721 109.044998 18117.537109 109.052933 97.129631 109.059486 138.683807 110.128433 19.637064 118.063416 113.372643 132.044159 135.593094 146.060745 326.680725 173.0737 137.468033 175.062653 313.659149 183.060791 70.49073 188.070786 32.371758 201.071304 233.063614 228.119812 70.194481 229.124313 35.089386 242.097961 42.510876 256.114319 168.197556 266.097565 41.934895 284.10788 5228.341309 286.084412 25.157787 301.13559 95.709221 END IONS BEGIN IONS TITLE=CCMSLIB00016268068 PEPMASS=365.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sembragiline [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1 INCHI=InChI=1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23) INCHIAUX=VMAVCCUQTALHOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268068 SCANS=4161 211.064896 40.300755 251.088257 16.277004 365.124451 147.49057 END IONS BEGIN IONS TITLE=CCMSLIB00016268069 PEPMASS=397.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1155028 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H19FN2O5/c1-27-18-15-12(8-14(20)16(18)21-6-4-11(23)5-7-21)17(24)13(19(25)26)9-22(15)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26) INCHIAUX=VPZCURYSPDFVIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268069 SCANS=4162 84.960342 72.089951 93.070427 18.083179 101.947906 13.234665 242.105637 13.568399 285.046051 13.187757 300.058014 13.461543 339.074432 14.649238 382.091339 16.671583 397.114624 68.197502 397.120636 27.984871 END IONS BEGIN IONS TITLE=CCMSLIB00016268070 PEPMASS=410.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=V-11294A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN=c1ncn(Cc2cc(OC3CCCC3)c(OC)cc2)c2c1[nH]c(C(C)C)n2 INCHI=InChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,26,27) INCHIAUX=KLPQJJKXRIDASJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268070 SCANS=4163 38.015324 28.668785 43.018288 76.789513 50.015427 53.903061 53.039433 145.756348 55.018192 97.629112 65.038841 139.568771 66.047531 282.269684 67.05407 74.712181 69.071053 110.278168 77.039154 352.530518 79.054665 761.790649 79.058769 59.564575 81.07032 482.09726 82.073898 75.638206 91.054695 725.176575 93.034172 20.282736 94.041878 4606.705566 105.034821 235.575165 107.049805 368.465302 109.065254 561.234741 119.046211 31.70756 122.02169 22.048365 122.027954 22.499002 122.036819 12049.600586 122.047989 125.804886 122.050278 25.270363 122.653114 10.224298 135.044678 132.189713 136.894501 59.510094 136.947372 59.679482 136.958405 18.51429 136.977356 23.03093 137.001099 48.139565 137.01123 50.011925 137.021011 57.134453 137.028809 40.812908 137.036728 88.050484 137.047653 96.223557 137.060196 100645.828125 137.074509 1176.959839 137.087097 17.431332 137.399857 162.045792 137.407242 110.242889 137.681183 16.226709 137.693665 29.247847 137.721497 14.426466 137.743149 16.925257 137.752701 25.693871 137.759964 18.71277 137.781021 32.287666 137.80809 17.466637 137.824387 12.089219 137.844269 18.995115 137.882156 10.619532 137.915085 13.086887 137.924667 12.03961 137.95314 26.976585 137.989639 14.962541 138.072388 31.941036 138.118805 20.950718 138.137665 21.258175 138.187943 29.264399 138.200043 12.246923 138.26651 13.016131 138.338638 28.751625 138.354156 10.00948 138.418991 10.906366 138.452789 17.364866 138.551544 18.331778 138.885056 21.453741 139.071869 57.223621 204.123489 51.141094 205.107788 97.350098 205.122238 19694.814453 205.140717 146.362442 205.860733 17.494965 206.002716 16.101158 206.018265 26.110598 206.115891 86.346848 206.189621 18.988907 206.640579 13.20104 206.670517 13.682313 207.026688 13.84971 207.141876 55.538166 END IONS BEGIN IONS TITLE=CCMSLIB00016268071 PEPMASS=465.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SNX-2112 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(O)CC3)c(C(N)=O)cc1)nc2C(F)(F)F INCHI=InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33) INCHIAUX=ZFVRYNYOPQZKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268071 SCANS=4164 41.039608 68.04921 43.019352 92.865211 53.039795 155.03157 55.019234 84.884666 55.055382 256.56842 63.026024 77.942467 65.039513 65.244064 67.054962 96.729156 69.070572 37.192287 77.038956 95.233406 79.054802 1015.634644 81.070351 5960.751465 81.622452 13.480959 83.049812 460.076324 83.054077 74.73336 92.051025 70.085243 118.029465 71.600601 171.055573 35.715931 236.120117 16.921759 240.056305 36.141457 304.126312 1187.273682 304.156891 87.370995 305.12442 166.002029 324.133453 241.258911 330.104736 230.388885 332.117828 29.625961 347.118042 46.622906 347.131897 539.931824 350.084473 51.209061 350.110565 18714.716797 350.147217 18.935843 351.103485 222.369278 351.12439 27.553705 352.117584 17.731869 352.125549 405.520813 367.137909 4885.000977 367.170837 75.503464 376.12915 51.979752 386.14743 102.01915 388.130005 131.312256 402.178894 76.706024 410.163513 28.449614 412.16449 990.401184 430.173798 3601.638184 430.202606 113.569183 430.210846 16.716705 431.916809 21.881691 448.184204 863.233826 449.195892 45.382908 END IONS BEGIN IONS TITLE=CCMSLIB00016268072 PEPMASS=433.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1115301 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(=O)c3nn(C(OC(=O)OC(C)C)C(C)C)nc3c(=O)[nH]c2c1 INCHI=InChI=1S/C20H24N4O7/c1-9(2)19(31-20(27)30-10(3)4)24-22-15-16(23-24)18(26)21-12-8-14(29-6)13(28-5)7-11(12)17(15)25/h7-10,19H,1-6H3,(H,21,26) INCHIAUX=OPONDCCCAYHDBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268072 SCANS=4165 39.023769 86.532509 41.039646 138.042679 43.055069 286.13385 45.034401 113.230072 55.054798 1054.597046 68.01413 157.16333 73.065239 3009.035645 73.074471 65.123077 80.050491 119.459976 93.057487 104.376884 104.049751 81.272148 108.042938 21.182276 118.053528 107.167389 119.061089 328.111267 120.045151 119.771782 121.05246 665.748657 125.058823 45.72385 129.042175 55.308281 130.053513 301.47467 131.038086 55.152813 131.061203 57.00639 146.047821 170.644455 146.059692 50.238491 147.033142 34.999191 147.055099 1962.47876 147.063614 45.231117 148.039795 561.451355 148.063492 2247.236572 148.076447 72.37104 149.050568 86.913254 152.07164 190.884872 156.032532 45.893562 158.044098 25.618147 164.068008 20.576841 174.054672 88.967171 176.057953 976.828247 177.040726 256.990112 177.054794 43.314095 180.067352 89.42186 186.042191 148.696625 191.081497 7135.066406 191.101883 10.766917 192.065704 1786.321167 192.074966 52.207752 201.058945 52.082378 201.066986 74.939034 202.035019 36.189594 203.045425 464.771576 204.045563 10.403696 204.064972 101.95253 215.041702 65.019035 219.076431 4502.859375 220.058655 31.601528 220.068329 110.04866 229.060547 60.672668 231.039688 593.783325 247.070328 824.127014 275.077545 2872.10083 276.071655 19.869762 329.124268 153.363251 END IONS BEGIN IONS TITLE=CCMSLIB00016268073 PEPMASS=362.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FOSTEDIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)OCC INCHI=InChI=1S/C18H20NO3PS/c1-3-21-23(20,22-4-2)13-14-9-11-15(12-10-14)18-19-16-7-5-6-8-17(16)24-18/h5-12H,3-4,13H2,1-2H3 INCHIAUX=FVYRUSCZCWSFLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268073 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268073 SCANS=4166 68.979553 68.911324 91.054489 439.703949 109.011986 305.967224 116.048721 106.50341 122.018555 589.259216 223.045914 594.118652 224.052872 10216.476562 225.046616 181.460068 225.060532 14470.328125 225.082291 87.475922 252.084091 1281.531006 253.092819 1382.379761 287.996948 82.537514 288.024323 62021.710938 288.629639 33.510231 289.046631 102.708038 289.240997 15.959074 289.438232 67.377892 290.019836 903.826904 290.091034 30.50341 306.03476 27001.472656 307.514771 22.50341 316.056244 5715.797852 334.065674 9525.230469 362.098328 1008.624756 END IONS BEGIN IONS TITLE=CCMSLIB00016268074 PEPMASS=309.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diacetolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20) INCHIAUX=AWOGXJOBNAWQSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268074 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268074 SCANS=4167 39.023087 478.598846 41.039211 1200.027588 42.034111 48.970051 43.018295 1438.747437 43.054878 1308.172852 44.049606 670.834656 55.018425 163.558105 56.049625 24590.183594 56.057888 192.613205 56.731842 21.013178 57.033737 630.607056 58.065372 2546.080322 65.03894 312.746185 72.043976 359.485565 72.080986 9170.793945 74.060165 11260.789062 77.038307 292.92691 79.054192 88.49221 80.048782 141.96167 81.069382 116.476639 84.08091 152.431122 92.047905 168.920929 93.032822 317.617645 93.0578 294.396362 98.096138 4397.563965 100.112244 975.918518 103.054138 358.747223 105.032692 95.011978 106.065468 826.25061 108.045067 340.143768 108.082222 133.464661 110.059685 2987.321289 114.091476 138.992813 115.054344 209.002396 116.106758 18395.972656 116.11348 125.468254 116.420006 10.500599 117.068954 135.544922 117.104095 123.446617 118.064232 201.894577 120.081017 2223.389648 121.064674 106.976044 122.05983 674.497009 127.054909 114.488617 132.080856 288.889801 133.052582 375.615601 134.095337 203.160522 136.039749 78.976044 136.0737 302.929321 144.080795 219.11261 148.076141 2118.343018 149.058197 180.989212 150.055313 185.621597 150.091492 483.269012 152.070267 2502.4375 160.075684 670.352051 164.069016 203.5905 172.076263 174.07547 176.072754 301.510193 178.085144 210.621597 188.068451 197.898178 190.085999 4347.822754 190.09993 81.022758 194.080902 1615.624268 202.085144 527.316284 206.078918 260.393982 214.086807 153.402359 220.097153 659.053894 231.114929 125.427521 232.097092 2393.135254 291.170929 610.215332 309.181152 1612.753906 309.200806 69.050316 441.312775 10.499401 634.042297 10.499401 END IONS BEGIN IONS TITLE=CCMSLIB00016268075 PEPMASS=314.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mitonafide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O INCHI=InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3 INCHIAUX=XXVLKDRPHSFIIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268075 SCANS=4168 46.775112 12.645907 58.064541 31.060492 72.080887 236.786575 113.037743 56.786644 114.046913 99.957397 124.031258 93.436913 126.046555 941.378052 139.041595 125.333862 139.053497 91.181122 140.043961 29.485426 140.06189 145.080429 141.032196 164.942108 141.047562 39.997562 142.039154 72.577141 151.041824 5132.049805 151.051453 212.038315 152.041763 251.123489 152.052368 40.606377 153.033432 153.242844 153.05658 281.588898 154.041092 1088.653931 166.064743 51.093208 167.035431 146.349167 167.047089 36.506947 167.073578 38.428856 168.056961 63.532177 169.028107 1575.441406 169.051422 142.884155 179.036087 12270.09668 179.049911 140.729111 179.97287 11.867949 180.058395 23.626875 181.052567 69.154198 181.058273 48.203938 183.041916 112.546722 184.045456 16.133671 194.061447 26.081779 196.053467 151.277893 197.034195 110.812592 197.046417 261.619659 200.035736 202.906921 211.02417 74.622864 211.063843 1328.340576 222.053879 195.167831 223.06308 20474.839844 223.077438 57.899635 223.087845 63.694645 223.475464 38.965469 223.906311 12.934813 224.079895 98.015099 224.622757 16.640738 224.828522 14.490277 225.029266 8270.87793 225.049133 23.679602 226.022079 100.031837 239.060394 48.079094 242.047577 82.998032 243.03743 51.354969 255.052826 66.96846 268.73056 17.476299 269.002716 50.980152 269.024384 37.149387 269.036591 104.945923 269.056061 57349.984375 269.075195 527.699097 269.224518 27.499426 269.530945 20.496832 269.541718 38.0578 269.978638 26.000366 270.044006 183.143845 270.165497 29.521883 270.294647 10.403494 270.552917 29.126747 270.574829 23.093033 270.936981 11.083096 271.00174 16.842787 271.278107 21.44943 271.309296 10.233118 272.758423 16.60313 314.114471 221.487503 315.117188 85.398911 END IONS BEGIN IONS TITLE=CCMSLIB00016268076 PEPMASS=359.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etoricoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1 INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268076 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268076 SCANS=4169 178.051346 19.138729 216.079666 81.398209 229.054199 102.170792 230.054764 68.876709 238.042984 337.57959 243.092438 35.426067 244.098175 390.17334 252.057068 218.551361 278.059753 112.306908 279.067841 1850.993164 280.076202 27467.480469 280.097748 47.977303 280.479858 27.936329 281.062927 163.314178 295.066681 244.891296 316.055817 51.269608 332.038452 68.090385 358.742676 102.31572 359.061981 42969.347656 359.083679 224.149109 359.625336 25.966856 360.658936 18.027542 360.850983 25.916218 360.875793 25.345243 361.227203 51.679493 361.686859 16.203821 362.358154 14.377434 377.072998 168.399826 END IONS BEGIN IONS TITLE=CCMSLIB00016268077 PEPMASS=370.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ANIDOXIME [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCC(=NOC(=O)Nc1ccc(OC)cc1)c1ccccc1 INCHI=InChI=1S/C21H27N3O3/c1-4-24(5-2)16-15-20(17-9-7-6-8-10-17)23-27-21(25)22-18-11-13-19(26-3)14-12-18/h6-14H,4-5,15-16H2,1-3H3,(H,22,25) INCHIAUX=XPHBRTNHVJSEQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268077 SCANS=4170 39.664898 33.94772 42.033409 46.540806 44.050774 87.706978 56.049557 90.787582 57.058975 57.447018 57.959904 72.205231 58.065155 8199.758789 58.072342 122.421837 59.423386 11.897598 70.064056 188.850983 72.080948 448.195587 85.088631 152.941971 85.984177 38.755665 86.07711 51.902779 86.081825 96.92894 86.096474 35156.914062 86.101952 266.800903 86.108856 203.293839 86.307098 33.152275 86.36631 40.30584 86.372581 10.643857 86.654053 29.948624 86.667107 16.995377 86.912018 41.470001 86.940582 19.648159 87.066689 11.96222 87.357384 32.799183 104.049667 157.200546 108.042992 304.297272 123.067955 255.138977 130.062622 97.348999 159.092438 165.324951 174.115509 156.09462 175.12381 107.937263 203.154739 117.162468 END IONS BEGIN IONS TITLE=CCMSLIB00016268078 PEPMASS=363.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Viminol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC INCHI=InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3 INCHIAUX=ZILPIBYANAFGMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268078 SCANS=4171 41.03899 67.532913 57.07774 59.536888 60.044571 82.000511 60.984497 21.143414 80.049675 124.333549 86.096352 104.0728 94.066338 54.688061 107.060783 52.1059 108.068054 342.534729 116.107498 64.913101 121.07505 44.638321 125.015121 1662.289673 125.037735 38.849651 127.011787 88.755539 142.158997 63.366722 149.01593 49.258282 172.169556 93.399261 180.080765 57.171375 190.042374 54.215717 204.058167 168.243805 206.07457 281.906433 218.072617 138.361313 218.079849 53.126102 233.084991 220.548599 246.103577 56.95784 289.146942 596.021118 290.142792 47.982071 291.144165 136.457855 345.210968 81.704041 END IONS BEGIN IONS TITLE=CCMSLIB00016268079 PEPMASS=431.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162727 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1 INCHI=InChI=1S/C25H26N4O3/c1-29(25-26-16-7-17-27-25)21-14-12-19(13-15-21)10-6-11-22(24(31)32-2)28-23(30)18-20-8-4-3-5-9-20/h3-10,12-17,22H,11,18H2,1-2H3,(H,28,30) INCHIAUX=JFTFFSBUZRXKSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268079 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268079 SCANS=4172 53.421638 26.144203 68.049347 1380.856812 81.044792 167.278152 88.039734 173.905365 91.047928 25.356009 91.054153 5547.735352 91.064209 61.660534 100.075516 318.312988 108.056442 147.113129 110.072128 131.527634 115.054352 367.620422 115.061516 27.777992 117.054901 45.229939 117.070816 891.819702 119.069542 43.561348 128.06041 36.691071 128.070709 2792.6521 128.084015 19.514961 131.072891 147.983902 132.574966 11.461301 133.061127 39.657837 134.071976 73.868553 136.075012 64.110847 141.068893 79.200966 143.071793 42.553234 144.080597 146.184875 146.072174 44.662476 146.09549 320.537933 147.077759 202.225647 155.062897 37.429939 157.090408 39.955952 160.086472 57.213329 168.081573 35.999096 171.08136 58.616032 182.068222 56.260265 184.087357 269.355865 186.102951 969.424744 188.072662 32.854576 198.101837 371.044373 209.094833 89.316978 209.115585 15.199797 210.102539 563.752563 212.116867 354.408417 214.096909 52.769985 220.087448 229.804016 221.085129 24.92408 221.094894 596.865051 222.129578 28.85236 223.110168 64.463081 224.118362 2593.520752 224.123901 18.392359 225.056061 13.375685 226.120911 19.924122 226.126022 41.841049 236.117996 4539.787109 237.131805 75.21785 237.139648 41.987335 239.677902 11.923651 242.123703 33.517612 242.130188 50.975544 253.145081 2993.561523 253.162155 10.790981 254.141602 128.616882 254.428833 29.16263 264.11322 655.826721 268.143738 37.526829 269.171295 20.386015 281.11319 173.557632 281.121796 76.648582 281.139374 56.770069 294.124237 22.403769 296.139832 2192.799805 296.154114 24.976267 297.148041 45.665176 303.167572 22.727411 313.154327 114.939278 313.165466 4634.760254 353.174988 32.130142 371.186829 242.665131 431.206482 635.135376 431.213135 147.528656 431.233002 33.232777 END IONS BEGIN IONS TITLE=CCMSLIB00016268080 PEPMASS=464.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bucromarone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C INCHI=InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3 INCHIAUX=DYGLNTZLBQBOPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268080 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268080 SCANS=4173 37.398052 76.116417 39.023563 367.645416 41.039051 616.378723 43.054928 143.421524 44.049915 3215.190918 44.388168 12.425299 57.070564 1390.989136 58.065243 4871.209473 58.071098 84.979721 70.064964 173.66571 72.080719 9345.774414 73.08445 84.117088 84.080658 104.114235 86.096527 17828.015625 86.107399 302.905853 86.114021 22.391464 89.038734 2412.83667 89.051735 11.891623 100.112144 10259.388672 100.120079 257.866425 101.038391 308.864807 112.112045 193.452774 114.127815 12641.246094 114.13443 201.273468 114.140671 50.155457 114.747307 24.44768 115.135155 121.662132 117.032845 366.92392 121.028976 133.374344 128.132019 67.736595 128.143204 19345.867188 128.157288 125.498978 128.164124 17.193829 129.021973 19.8008 129.044632 254.741165 129.311691 12.639863 133.064728 213.75177 133.101562 138.352829 142.158951 7530.56543 145.028503 832.456116 147.044418 52.424034 147.082245 65.418953 157.065079 73.602455 161.095703 881.494263 168.173828 162.119354 170.189468 2593.307861 172.205811 69.610603 173.022705 885.549988 173.037155 30.507801 189.092789 84.07074 241.084869 153.61319 278.089661 80.271767 291.257111 103.371117 295.08963 234.955872 295.097717 98.358322 307.096008 244.417084 307.135895 129.888443 317.116272 51.09798 320.104828 224.071198 335.126129 188.425919 352.15329 114.501564 408.217133 1557.617188 464.280334 22053.357422 464.306824 143.27562 465.806305 18.412418 465.923767 26.614449 466.762695 16.675257 END IONS BEGIN IONS TITLE=CCMSLIB00016268081 PEPMASS=467.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-y-1015 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1 INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29) INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268081 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268081 SCANS=4174 43.017429 44.135357 55.053814 258.858154 65.038696 72.393372 67.054474 794.51123 69.070526 97.615379 79.054268 163.844482 81.06942 344.180511 81.075211 102.767899 83.085938 62.706505 89.037498 94.172554 91.05304 98.034164 95.085815 77.419518 103.053421 77.409996 105.070175 89.669769 107.049202 1047.019897 107.088036 40.612106 109.063324 57.718109 109.101463 538.054321 115.054108 7777.065918 115.075523 45.469654 116.0494 1946.743286 119.049522 51.812069 121.063866 79.151131 122.065971 48.765831 128.049057 446.395905 129.055161 109.806519 130.064346 275.171387 133.06485 574.099121 140.048737 1801.100342 142.020462 64.674492 142.042084 45.639267 142.051773 115.297997 142.064972 52626.085938 142.078812 520.890381 142.818802 64.131714 142.924652 47.345718 142.932938 39.726212 142.981415 59.01144 143.00032 40.126259 143.016113 71.117966 143.022751 43.35928 143.043854 117.259483 143.060684 114.650757 143.072952 105076.78125 143.087082 1838.896606 143.310959 43.325275 143.362488 52.773083 143.420212 86.070091 143.426453 157.837051 143.77388 37.368927 143.8965 46.809475 143.987503 38.963017 144.055099 53.635727 144.062607 59.413994 145.064758 255.274445 145.072433 62.21207 150.055222 42.887817 156.081558 67.424309 159.08165 82.236145 160.075424 1983.437378 160.085739 112.755646 168.079254 74.164597 201.128006 345.031433 206.095444 53.512104 220.113098 74.895889 229.119339 65.245255 232.11055 61.452618 234.091034 115.133492 235.09967 289.679108 236.108261 668.476379 237.069504 68.788559 246.09256 302.559998 247.102798 57.305912 248.107224 5885.203125 249.121933 153.616608 249.134277 96.022186 258.093201 95.877724 260.101959 42.217381 262.116333 99.337791 262.122528 394.321869 273.102509 64.291611 274.110016 409.656952 275.091949 88.66201 275.100952 147.931488 275.116943 70.728767 276.101837 761.49408 285.101868 78.595352 288.137115 118.851273 292.120636 217.271469 292.13089 59.543236 293.130463 114.190392 313.134644 79.953819 344.170105 78.06279 344.18631 76.040688 344.200775 37982.65625 344.223785 502.135468 345.229126 57.565426 346.6297 43.034019 354.187195 269.135437 368.177856 39.999058 370.099548 274.33371 370.203827 421.193512 371.102509 84.83213 371.211578 2018.798584 371.228851 50.278316 372.195374 5186.333984 389.222382 5012.183594 389.240784 122.926491 390.205292 722.206482 467.121246 47.394218 467.150696 54.901207 467.19989 32209.576172 467.227234 189.702759 468.224243 96.519852 468.231628 60.207905 END IONS BEGIN IONS TITLE=CCMSLIB00016268082 PEPMASS=489.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-y-1015 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1 INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29) INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268082 SCANS=4175 55.054546 91.699478 81.186096 11.392573 143.073303 83.517952 394.179504 360.325195 489.190308 80.515724 489.339996 641.962524 490.184845 155.756561 490.318878 91.810173 END IONS BEGIN IONS TITLE=CCMSLIB00016268083 PEPMASS=378.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ETOPERIDONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CC INCHI=InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3 INCHIAUX=IZBNNCFOBMGTQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268083 SCANS=4176 56.046452 21833.664062 56.052635 27.97953 56.323235 34.776291 58.063194 86.74408 70.063004 941.215027 82.0653 75.541298 83.022163 32.867847 83.059196 97819.304688 83.070015 2630.120605 83.329529 241.701477 83.553185 22.786964 83.636284 25.559206 83.65477 25.424339 83.690033 37.339584 84.045868 14.989945 84.056137 482.992493 111.091072 2715.852295 114.063255 195.580246 126.065857 3215.417969 138.009674 265.615265 140.083267 76.808784 142.098495 233.113144 145.091446 42.736851 151.862671 86.345589 154.043259 429.951874 154.087952 197.444839 154.097244 63089.371094 154.112259 397.094635 155.413635 22.731598 155.61467 37.153717 155.992004 20.407705 156.038559 139.923767 168.040268 69.338356 181.895081 35.112953 181.928741 13.656555 182.129395 98391.554688 182.145691 2137.794434 182.841049 24.112455 183.091736 17.65555 183.703766 11.862761 208.076126 82.4785 209.083588 282.743652 225.173904 114.283325 235.098633 241.324371 237.096298 71.509933 237.115128 498.515594 376.190277 175.809174 378.205719 10272.026367 378.224731 145.227509 END IONS BEGIN IONS TITLE=CCMSLIB00016268084 PEPMASS=429.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB-705498 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26) INCHIAUX=JYILLRHXRVTRSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268084 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268084 SCANS=4177 53.035328 473.047424 58.06216 104.531235 69.054428 478.587982 90.032616 199.196289 91.040298 512.541443 93.055786 862.797974 119.035393 555.711548 131.058746 130.132477 145.075623 97.593704 146.020294 2373.71167 148.036713 190.28978 163.047287 541.110352 164.031342 1028.377075 169.960129 757.04895 171.957825 499.704956 171.974838 3119.374023 173.031494 787.729919 173.97438 558.546265 175.047394 1706.380981 175.067108 75.812584 186.052841 101.445282 187.047775 2174.86377 195.07225 149.422241 197.95665 524.187439 198.048981 307.172363 200.055588 1006.853821 204.074753 815.134399 213.062668 631.393127 213.073349 105.390785 215.079041 15794.453125 215.090637 305.285614 230.055191 205.08461 230.089966 173.554718 232.105972 13439.0 232.125473 153.406738 233.384567 28.37483 240.07399 478.782013 256.070679 101.171913 258.084991 16060.913086 258.102936 127.185532 260.162506 22.0 389.038239 179.913483 409.040131 79.976517 429.054474 254.980728 431.051849 389.290649 END IONS BEGIN IONS TITLE=CCMSLIB00016268085 PEPMASS=606.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Osanetant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C)C1(c2ccccc2)CCN(CCCC2(c3cc(Cl)c(Cl)cc3)CCCN(C(=O)c3ccccc3)C2)CC1 INCHI=InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3 INCHIAUX=DZOJBGLFWINFBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268085 SCANS=4178 44.045559 406.300171 51.019958 69.131531 56.046715 45.295479 58.062439 105.755135 70.062965 525.042786 70.066528 33.383194 74.05777 322.941589 77.036659 1702.360107 77.042252 40.563499 77.048439 34.537746 79.052574 57.843845 82.063614 150.811356 83.07444 35.700424 84.079124 295.404877 91.053017 326.293884 91.069061 32.992527 94.064384 128.718063 95.048218 552.326904 95.052483 43.072922 95.062172 39.17709 96.079552 416.827362 98.094688 222.477554 103.052841 417.17572 104.805565 41.455879 104.927193 62.84919 104.991508 41.036964 105.007004 58.00309 105.020058 52.165798 105.032829 50680.027344 105.045197 2419.947266 105.120872 63.622925 105.329575 114.446068 105.336067 122.164116 106.04174 146.665115 108.082222 48.690132 109.089973 45.1693 116.059547 33.010078 117.069565 61.769485 120.081772 45.850956 122.060242 68.716919 123.105286 47.937668 129.070679 71.816353 131.084991 554.764282 134.060196 416.620148 136.076111 36.881081 143.083908 155.420807 148.075989 164.369019 149.078598 51.791592 158.096527 53.836887 158.975937 251.542725 159.102158 51.011986 159.9814 36.781986 160.076797 56.029945 160.11142 76.217712 160.972809 224.799713 161.127487 38.881409 162.091446 5161.993652 162.10289 69.919006 162.114182 44.103661 162.126251 82.504776 163.030975 73.476562 163.087158 35.630157 172.111633 123.708908 172.992706 41.196495 174.090195 52.693928 174.12767 1966.347778 174.987152 38.974712 176.107925 329.76181 177.103348 35.357658 178.052292 32.736973 182.973434 39.17474 184.973297 37.714527 184.992371 183.532715 186.9888 116.791512 187.008591 51.160572 187.03212 39.406006 188.106476 135.79213 190.055161 57.740063 190.121277 67.275681 197.99881 60.696579 200.144119 689.794922 202.158783 200.118988 203.160767 34.988544 204.051315 55.268421 208.998734 38.015259 214.019394 39.061913 225.024445 53.937073 240.032425 131.661285 241.042068 786.40387 241.056793 45.389278 243.040466 552.401489 266.053101 35.275715 268.06427 1779.000488 269.063141 91.978043 270.061859 1026.936157 360.089172 48.029251 374.102234 60.987617 374.10672 43.271687 375.10788 57.940311 385.129181 35.764843 387.117737 38.033768 403.057861 33.695316 403.134064 6674.880859 405.130737 4496.955078 405.155762 48.790615 406.1539 37.548344 533.213623 4092.736084 533.239624 55.795185 534.222107 66.545868 535.210815 3533.806152 535.238464 76.127769 536.199341 103.281532 536.239441 35.171577 537.201904 285.32724 537.210815 46.180798 606.273438 41.744026 608.262756 50.480873 641.160156 38.496784 END IONS BEGIN IONS TITLE=CCMSLIB00016268086 PEPMASS=324.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tazarotenic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCSc2c1cc(C#Cc1ncc(C(=O)O)cc1)cc2 INCHI=InChI=1S/C19H17NO2S/c1-19(2)9-10-23-17-8-4-13(11-16(17)19)3-6-15-7-5-14(12-20-15)18(21)22/h4-5,7-8,11-12H,9-10H2,1-2H3,(H,21,22) INCHIAUX=IQIBKLWBVJPOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268086 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268086 SCANS=4179 52.014839 920.397522 139.053085 105.219879 141.036392 70.669746 151.053848 266.890533 171.025696 1811.449707 178.065781 650.122681 213.072327 96.461586 217.090591 175.012253 223.044968 1955.480103 224.071121 1704.040039 235.049576 89.687958 254.030701 362.588806 256.04129 464.54837 261.076141 494.144165 263.093292 308.523132 268.043152 3388.647217 276.103027 3008.064697 278.098938 310.601044 280.042511 787.356445 280.114868 356.088165 290.117462 52.807098 294.058228 22753.732422 296.055878 271.111542 296.065552 256.837006 296.07373 5808.884766 308.074982 3785.351318 309.082581 6837.825684 310.187714 30.46187 324.081573 202.525131 324.105438 109583.9375 324.384735 38.270214 325.091919 57.548088 325.134125 45.27552 END IONS BEGIN IONS TITLE=CCMSLIB00016268087 PEPMASS=672.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161207 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nc2cccc(C(=O)OC(C)OC(=O)C3CC(OC)C(O[N+](=O)[O-])C3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C33H33N7O9/c1-4-46-33-34-26-11-7-10-25(32(42)48-19(2)47-31(41)22-16-27(45-3)28(17-22)49-40(43)44)29(26)39(33)18-20-12-14-21(15-13-20)23-8-5-6-9-24(23)30-35-37-38-36-30/h5-15,19,22,27-28H,4,16-18H2,1-3H3,(H,35,36,37,38) INCHIAUX=HZXKIQQNZKYEIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268087 SCANS=4180 45.989098 88.302757 55.014286 78.014496 69.031334 147.397232 74.03508 91.874756 82.038925 77.317841 83.047531 271.51947 94.036072 80.273811 99.043449 227.637253 110.034126 103.912819 114.03109 54.815838 114.066734 81.653267 119.061302 140.581589 142.061676 117.646179 147.054626 2319.800049 147.062027 166.496872 161.035019 1466.786743 165.069244 222.503632 165.09024 79.03569 173.034119 190.038071 175.086823 1077.694824 178.064651 157.565384 178.077759 775.774475 179.084991 114.034882 180.080399 300.060303 187.049301 531.685547 189.066132 1712.081055 192.07991 1206.507446 192.092728 60.185951 193.090958 128.935257 194.086243 305.187103 194.095688 348.721497 205.075699 342.550354 207.071518 49.499443 207.077423 357.342407 207.092026 4714.933105 210.089905 161.898407 231.118225 44.888554 233.070496 1050.844849 233.089432 65.58194 233.101166 165.165695 233.108658 153.939728 235.097809 251.328323 235.122971 3093.416748 261.10257 127.219162 263.12912 2889.614746 263.157959 11.541862 310.104553 107.645454 311.123199 64.910324 325.116119 153.970505 337.096405 984.676331 337.107178 365.010254 338.106689 4409.223633 339.103333 27.902081 339.127289 220.091339 349.10849 3612.366699 349.120911 155.439209 350.083679 56.222378 350.093109 1769.832153 350.100861 66.892357 350.117828 48.624538 351.163391 43.599869 352.108002 1721.158447 353.117004 249.939011 365.10257 52.46767 366.116516 225.01857 366.134155 22.402908 367.119049 3837.584717 367.143738 202.29184 367.152924 240.978653 368.113007 63.725323 377.138763 608.077698 380.139557 1540.636108 393.132019 149.938248 395.12381 343.2854 395.150208 5918.626465 397.170746 57.191566 412.155823 52.628788 413.151276 14.410867 421.134766 44.273689 422.149109 177.317032 423.119324 69.244026 423.156555 16230.771484 423.199585 16.362164 424.201508 62.913635 424.290222 71.461327 439.138794 89.043388 441.162628 32.809093 441.167938 556.263245 442.161102 101.38195 467.172516 481.095947 539.205994 269.256042 END IONS BEGIN IONS TITLE=CCMSLIB00016268088 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(+)-Ajmaline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3 INCHIAUX=CJDRUOGAGYHKKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268088 SCANS=4181 41.034599 387.456543 42.029282 638.662842 43.01403 461.781128 53.034828 441.17926 55.015083 452.556335 55.051346 2111.182129 56.046562 2677.87085 57.030857 1251.07312 67.051857 1651.825073 68.047501 1197.436401 69.031639 710.645813 69.067802 649.272217 71.010139 399.794403 72.042389 714.35022 72.078636 872.588135 77.036674 1931.14978 79.05294 3767.410645 80.047829 10155.394531 81.031792 789.343994 81.055946 895.201477 81.068268 3885.969971 82.063522 4672.663086 83.047783 762.497986 84.043465 1277.274536 84.079315 1260.00061 91.052856 4637.123535 93.05658 1090.015991 93.069023 2476.033691 94.064156 2500.394287 95.084305 743.077942 96.044022 674.286438 96.08004 858.533997 97.064095 811.454163 98.09552 1278.80542 103.053123 495.507202 105.069252 2048.521484 106.064415 2738.360352 107.085297 1785.01062 108.079659 6296.836426 109.063995 2197.084717 110.059074 3988.382324 110.095589 8125.230957 111.079994 1319.436401 115.054207 800.800476 117.056999 2068.792236 117.069572 1006.058289 118.06456 3789.327881 119.086304 613.14801 120.079781 4844.353027 122.096626 1447.405762 123.079315 418.649567 124.074059 561.383423 126.09037 400.421814 128.049637 671.025818 128.061157 845.447754 129.07045 1014.563293 130.064636 5656.516113 131.084839 505.278046 132.080353 5771.544434 133.101273 561.787659 134.095963 1997.446655 136.074753 2066.01416 136.112091 605.298401 138.090866 4653.204102 140.106995 464.505951 142.064804 977.74585 143.072784 4841.625488 144.080444 44678.058594 144.096405 367.348267 145.076523 914.207397 146.059906 1352.45459 146.09639 5665.463379 148.075943 762.085999 152.106781 580.181885 155.0728 1034.677124 156.080338 2047.378296 156.102371 515.680298 157.08847 7797.313477 158.059525 744.723877 158.096268 32204.039062 159.067841 486.775513 160.074646 1878.462769 160.112457 928.124146 162.090881 1999.168457 164.107544 1396.897583 167.073105 4125.206543 170.0961 5933.29248 171.092117 1203.943848 172.075806 1996.556396 172.111984 2198.566162 174.090958 3176.200928 174.100845 431.813721 178.122818 453.563202 180.081253 784.727905 181.088303 2162.964355 182.096191 8742.361328 182.117386 391.151947 183.091568 507.714417 184.112091 5167.62207 185.107803 1701.23291 186.09079 979.609436 188.107346 416.377716 193.08728 721.495422 194.096481 4988.53418 196.075684 631.910095 197.118271 522.168518 198.091812 720.901184 198.126251 497.905151 200.106674 507.055084 205.089325 813.095337 207.104126 560.059998 208.112961 2286.903564 209.119873 676.022278 210.090775 1311.49292 210.127716 5457.967285 211.122818 577.610535 212.107132 4723.798828 218.097321 376.937622 220.111435 2508.944824 222.127625 1315.501709 226.121796 1298.500488 226.160629 692.046143 228.138168 689.412048 236.144302 524.004089 237.138687 2752.643311 237.149307 464.412506 238.12233 4938.664062 238.157852 662.079407 239.154739 3124.574463 245.119247 387.006744 248.143082 402.971039 252.175888 447.805176 254.153748 670.907471 255.148865 2343.821533 262.146027 374.758972 262.156708 421.338287 264.175354 905.960083 265.173401 487.855011 266.153015 1530.120972 274.1586 1222.248657 280.169312 1036.933228 282.18515 579.742004 284.164673 472.930084 291.184692 2771.463623 292.168854 1453.079224 309.195618 4894.105957 310.180847 1416.13147 327.207306 217108.5 327.227966 16657.695312 327.742706 783.959534 END IONS BEGIN IONS TITLE=CCMSLIB00016268089 PEPMASS=605.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dilazep [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 INCHI=InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3 INCHIAUX=QVZCXCJXTMIDME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268089 SCANS=4182 42.029999 456.1521 44.045574 358.540741 53.034832 125.036919 55.051243 202.117172 56.046406 437.608643 57.05442 92.769608 58.062225 2096.179688 65.036194 234.885162 67.052216 114.711777 68.047455 266.859955 70.063194 3223.760254 71.059616 136.043015 72.078812 3569.067871 77.036926 967.218933 79.052109 917.034729 80.047729 221.572189 81.032166 513.620056 81.055183 225.604858 81.068222 539.889771 82.063515 1682.315552 82.070297 112.170959 83.058678 147.350723 83.071274 333.700287 84.079147 8388.133789 85.074234 658.635742 86.094757 387.669647 88.073128 78.13102 91.051865 135.755295 94.040169 134.827271 94.06414 460.381958 95.04866 110.756989 95.072495 92.704659 96.055664 545.674377 96.079605 6330.899902 96.090004 129.670395 97.075684 223.96167 98.082916 136.211044 98.095581 4829.091309 99.090675 242.628082 102.090004 96.25071 106.040001 106.569328 107.047867 354.82608 108.05645 414.808777 108.079735 1486.612061 109.027336 156.470886 109.063721 1033.65271 110.095482 3565.480713 111.079544 625.877502 111.090691 4016.756592 111.100327 223.690857 112.090492 128.448441 112.111549 745.057495 113.058586 182.12532 113.106316 111.37455 114.092316 153.242554 116.105972 102.378464 121.028732 211.03302 121.063843 143.219452 122.035675 1290.295654 122.096039 1362.186646 123.044197 126.338531 124.051231 1482.246338 124.098923 159.242157 124.111801 489.412323 125.106583 1181.400635 125.114433 110.131134 134.035889 359.65036 135.039474 76.323822 136.046799 85.587891 137.023056 217.408295 137.058807 141.453384 137.10791 176.997284 138.114578 502.902863 139.075027 3980.133789 139.121796 373.74823 140.130035 441.630096 141.13298 160.412766 151.037613 312.951447 151.121399 88.852142 152.046585 5067.027344 152.052399 73.452225 153.13855 16728.113281 153.152771 144.964508 156.126053 282.680664 167.069778 5294.371094 167.078186 142.292175 167.154144 667.573792 179.154312 622.040466 180.039871 98.829964 181.087219 107.418938 181.168961 747.891724 185.082596 70.152466 194.094116 129.337738 195.028946 105.496735 195.065338 112925.132812 195.082214 2088.239502 195.471008 86.251961 195.479752 106.861664 197.04393 94.32312 197.164658 210.490799 198.17334 111.452797 199.181992 75.894806 212.068619 354.892456 214.164917 88.340744 253.107361 19183.498047 253.121063 76.5326 253.129105 83.511848 296.149933 717.46344 297.150299 78.299828 308.148346 188.794708 310.164703 2608.805176 324.167877 109.805595 324.178467 369.046326 325.183868 121.079201 350.181213 342.034515 365.20755 1404.237427 393.238525 16073.125 393.262054 164.966141 395.239838 170.086563 409.23291 278.944153 409.238983 80.04245 410.239868 93.559288 577.272217 104.228821 589.284668 91.569221 590.279785 131.917587 603.284973 95.127121 605.285522 335.435089 605.308105 46400.910156 605.332397 71.422821 605.338318 460.514221 606.334717 86.348442 606.339966 147.02919 607.349182 101.261314 END IONS BEGIN IONS TITLE=CCMSLIB00016268091 PEPMASS=384.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=quetiapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1 INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268091 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268091 SCANS=4184 39.018536 74.188431 41.034595 70.165276 42.029377 492.482452 42.0383 109.186577 43.050594 40.599258 44.045326 318.876648 45.029533 1779.498901 45.036198 104.988419 53.035275 83.270638 56.045628 143.49086 68.047218 415.801666 69.068214 145.675247 70.062897 4984.80127 70.071587 57.87923 70.076569 83.545776 71.058952 231.487808 72.078491 162.065369 73.027649 72.160385 77.037498 167.406082 78.037003 109.310402 79.052193 114.044228 81.05542 250.894791 84.066917 113.292328 84.080887 135.53093 88.073845 700.076843 89.058578 684.391907 94.064209 366.999786 96.079712 1533.766846 98.095688 141.56279 104.047577 166.401733 114.089348 278.267334 119.071999 282.168488 132.101974 1793.036621 139.052551 412.470978 156.103348 60.586727 158.117264 7045.966309 158.131851 78.098633 166.064804 141.458603 169.063889 108.346329 171.111862 139.438248 173.126877 198.37204 177.05661 547.245789 178.064377 578.341797 181.743484 42.603672 183.026459 1998.119995 193.086517 85.488472 196.074982 59.641476 201.038208 196.980545 204.068085 78.015114 204.081985 129.947266 207.094971 76.464417 209.029083 1854.671997 209.043961 77.745865 210.036804 13421.217773 210.05928 26.159214 210.123001 31.827291 210.968033 38.486275 211.032791 142.213425 211.050644 49.393322 212.032059 251.474335 219.091736 552.587097 221.107071 19619.128906 222.236145 29.903757 222.502747 17.096243 223.032913 42.710415 225.050293 89.577629 227.066925 183.889755 228.049835 81.605927 236.040039 68.851341 238.054062 101.075348 247.122406 4465.108398 252.965622 42.733974 253.06218 170.759064 253.080002 85749.289062 253.098984 1531.2771 253.216049 51.356216 253.31604 32.4804 253.54126 67.228935 253.551132 77.738014 253.889542 34.913589 253.933853 25.323528 253.9823 45.0825 254.036179 64.774155 254.299377 25.662401 254.441193 53.097633 254.519836 33.105423 254.642624 29.261066 255.074936 1947.269531 255.275681 14.245313 255.540131 14.886006 255.917404 20.538561 279.082733 87.332336 279.094757 21411.931641 279.114746 134.282837 280.115814 38.128998 280.438873 41.307102 281.092102 721.741211 322.139038 150.678375 341.129211 44.143181 384.173859 5797.921387 384.189301 192.480927 END IONS BEGIN IONS TITLE=CCMSLIB00016268092 PEPMASS=322.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Comeib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc2C1=O INCHI=InChI=1S/C17H15N5O2/c1-21-8-13-14(15-19-16(24-20-15)10-6-7-10)18-9-22(13)12-5-3-2-4-11(12)17(21)23/h2-5,9-10H,6-8H2,1H3 INCHIAUX=YZIWCURGXWGKPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268092 SCANS=4185 37.002472 317.501251 38.015121 51.417629 39.0182 1345.121704 39.022602 43.957733 41.034733 2208.791992 42.030151 50.241146 44.045563 309.005737 69.031311 7476.035645 69.038277 122.439903 132.042175 46.709332 141.044861 54.385647 144.045013 309.710876 155.061813 117.372971 170.071518 85.895325 171.055908 579.774963 186.067139 195.346344 196.049377 533.053955 198.064087 119.395622 211.062103 2743.859375 213.076813 471.527435 223.060242 150.161316 223.067703 64.289711 224.093964 61.26622 225.077408 2086.814453 226.109085 128.76387 253.738235 37.391293 254.103836 12011.121094 322.123413 70.246613 322.13092 330.786163 END IONS BEGIN IONS TITLE=CCMSLIB00016268093 PEPMASS=481.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1307245-86-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(-c2c(CO)cccn2)cc1CN1CCC2(CC1)OCC(F)(F)c1c2sc(Cl)c1 INCHI=InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3 INCHIAUX=NKQHBJNRBKHUQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268093 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268093 SCANS=4186 39.019058 96.710693 42.029694 258.064484 53.034973 213.686966 53.037212 108.632378 53.043728 66.362907 54.029762 29.654198 55.014786 716.44519 56.04599 91.213524 65.035828 66.636787 68.047218 1056.102905 70.063072 679.201721 70.069374 100.681694 78.032242 1715.173706 80.04776 7454.284668 80.054756 63.279675 80.060707 52.771446 82.06427 62.939384 91.053017 276.287567 92.048378 1411.430298 92.054604 157.72319 92.062012 50.469727 93.042915 329.167145 93.056221 156.622559 94.028435 80.086891 95.060143 675.294495 96.04332 2217.930664 98.058907 44.005718 104.049248 207.553452 105.044434 416.587219 106.027588 279.474762 106.065125 279.9599 107.050858 88.332726 107.059616 9601.723633 108.043564 8002.682129 108.056732 250.623428 110.060486 56.635193 116.048904 991.237671 117.043404 130.978348 118.064926 736.359741 119.059753 1018.89209 120.055214 1793.074707 121.039116 863.089417 121.052078 61.678013 123.054901 1666.241333 124.039062 97.801285 129.070526 47.700897 130.065262 391.53476 131.059311 884.484253 131.072327 885.756104 132.044556 45.328552 132.080429 253.370041 133.039291 1472.799927 133.075516 6061.742188 133.087738 55.252449 133.098999 30.144567 134.062973 44.74514 134.07135 113.580849 135.048218 139.71524 135.054657 1179.207642 142.064926 86.354439 143.059631 661.058594 146.045044 32.253761 146.050629 214.69574 146.096573 31.5249 147.055054 332.61142 147.091812 267.144836 148.077347 38.564495 148.086777 8558.90918 148.099106 85.187431 149.071274 116.564743 149.098938 76.988846 149.154892 13.223468 156.068024 148.592285 157.075806 1768.1073 158.071411 89.513222 159.054581 203.051987 159.062439 86.596748 159.091599 1146.875122 159.100021 68.763702 160.063171 132.308609 161.07077 5099.751953 161.082214 144.465775 162.064026 145.892563 172.088516 557.307617 173.070557 379.088776 174.102692 2868.079346 174.123306 72.606331 175.085999 191.309464 176.090225 69.016983 184.065826 129.778748 184.087128 773.670471 185.071091 2055.248535 185.079102 91.866287 186.103439 294.527283 187.072174 77.6968 200.075699 45.469776 200.083725 92.998688 202.062256 37.054028 202.081482 105.759338 202.098053 67964.367188 202.106873 121.347473 202.115234 821.105469 202.442947 55.14185 202.511658 52.941124 202.520676 72.625183 203.008713 28.11874 203.065308 59.247761 203.091125 13.97522 203.287766 11.197481 203.29837 32.869736 203.320282 27.882641 203.362823 22.583786 203.653107 24.201986 203.665298 14.8197 203.865982 21.16288 204.098801 54.07288 204.157333 13.960542 END IONS BEGIN IONS TITLE=CCMSLIB00016268094 PEPMASS=534.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vicriviroc [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C INCHI=InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3 INCHIAUX=CNPVJJQCETWNEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268094 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268094 SCANS=4187 42.029156 223.23175 44.045597 919.460449 44.050842 78.678352 53.036301 93.626099 55.050446 58.461723 56.046345 583.616821 58.062164 2822.066895 58.06921 51.585575 65.035751 35.645733 66.031578 2597.627686 66.040817 53.112488 67.015121 65.491966 67.055412 41.01099 69.067039 28.026642 70.062637 712.308838 70.068657 67.827545 71.046432 31.730213 71.057816 137.868469 72.078491 179.685608 79.052139 556.61377 80.047676 316.371216 81.068253 3896.770264 81.0746 91.497261 81.08078 29.401838 82.063614 143.113556 84.066597 303.449249 84.079414 2910.383301 84.084854 44.741962 85.074669 708.107544 86.094559 125.518913 96.080353 115.500801 97.074661 497.410278 97.08593 54.625286 98.09568 1107.901855 98.106979 46.923725 99.09063 2019.584595 100.090637 50.280571 101.096519 40.113426 101.106491 15290.578125 101.112259 95.711311 101.118118 165.970276 102.044846 23.31304 102.103539 146.811203 105.068672 40.598225 107.059822 831.387512 110.057686 71.291367 111.091103 238.614471 112.098625 582.530762 113.106056 729.905151 115.052933 140.032288 116.061234 72.293587 121.043709 117.122757 121.053017 37.114689 129.03244 109.477112 133.044128 390.145203 134.071365 70.016129 134.866165 37.080544 134.970749 22.641453 135.054977 32748.355469 135.069595 196.303207 135.7108 21.825424 136.022491 31.001564 136.03067 24.532425 136.051849 40.177887 143.048141 144.804611 145.087448 50.215153 149.039749 1081.838745 151.034637 252.704727 152.082123 1193.673828 153.050751 1092.341675 153.060333 38.348301 155.06694 423.677765 159.041382 57.616993 163.055069 121.514191 164.081711 604.500854 164.086502 36.335396 165.050446 138.506195 168.040131 91.581482 171.041702 1240.606201 173.057358 460.12915 176.080505 65.768959 183.061523 4259.675781 183.080475 23.00704 185.057159 116.385284 203.067856 6647.262207 203.118118 44.787338 204.086029 90.135818 214.084427 108.849121 216.102371 118.912666 217.101807 28.836065 228.09758 127.752075 228.109131 55.79781 231.139954 28.213953 232.13237 37.686855 232.144714 11496.493164 232.15538 33.329117 232.165237 56.222073 232.179962 20.544971 234.155731 44.826599 244.099915 48.269302 246.106354 54.25737 246.111572 230.254761 256.116913 70.080429 257.127136 54.650433 260.126312 25.461958 271.141754 3188.44751 271.170502 66.383064 275.186066 675.589539 275.207306 20.608658 300.142334 59.620171 301.144562 74.577255 301.156372 43.950691 302.154785 41.433544 303.153137 57.523575 303.168091 14471.199219 303.17926 79.053162 303.190399 85.891678 303.207672 29.201571 305.172363 94.054062 315.168121 3212.318115 315.181152 186.427643 315.190033 60.084858 315.203278 30.02457 316.158691 41.581894 332.239807 108.026405 332.24765 74.160095 534.304382 1673.517578 534.339417 81.600632 535.301819 413.142059 END IONS BEGIN IONS TITLE=CCMSLIB00016268095 PEPMASS=453.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-433796 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21 INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29) INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268095 SCANS=4188 43.013496 21.205048 56.047153 137.254761 58.062138 2604.201172 58.070366 74.051651 70.062401 140.471893 79.018341 28.678593 82.049171 42.814892 97.075012 332.962891 99.091049 271.546082 100.098663 668.164429 104.049858 30.979334 152.998032 27.544554 168.01532 34.214825 168.021088 171.539856 170.017242 86.836487 212.08017 57.179703 235.129135 35.51392 240.0923 25.513281 267.079742 826.53595 283.118378 50.148327 410.103638 104.139503 451.114807 69.393616 451.120575 79.850639 452.121918 176.626846 453.117889 128.368073 453.134399 1738.804199 453.208008 10.146189 454.132446 58.81638 455.108429 21.865309 END IONS BEGIN IONS TITLE=CCMSLIB00016268096 PEPMASS=523.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LCL161 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33) INCHIAUX=UFPFGVNKHCLJJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268096 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268096 SCANS=4189 172.009995 37.365181 299.066772 81.890221 438.165405 91.343864 448.147644 35.31197 523.215576 3734.34668 523.25708 78.347153 525.210754 44.322735 END IONS BEGIN IONS TITLE=CCMSLIB00016268097 PEPMASS=501.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LCL161 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1 INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33) INCHIAUX=UFPFGVNKHCLJJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268097 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268097 SCANS=4190 43.037197 177.935715 56.045944 301.853455 58.045406 128.492096 58.0522 89.677925 58.062218 33421.035156 58.07135 340.430023 70.06282 29474.513672 70.072563 203.996704 70.186752 28.118254 70.205605 60.967312 93.06842 79.067574 95.08419 2527.308105 111.941376 74.762398 111.984642 9493.444336 112.111526 11647.638672 112.926201 27.627249 113.1082 103.796181 113.981369 184.949326 129.994949 307.350372 140.106888 958.780518 197.164703 4808.715332 208.022583 9632.579102 225.161057 449.673523 277.080688 3895.149414 416.181244 575.513367 418.17746 79.491005 END IONS BEGIN IONS TITLE=CCMSLIB00016268098 PEPMASS=367.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4027559 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(CN)Cc1ccc(OCc2c(C)oc(-c3ccccc3)n2)cc1 INCHI=InChI=1S/C22H26N2O3/c1-3-25-20(14-23)13-17-9-11-19(12-10-17)26-15-21-16(2)27-22(24-21)18-7-5-4-6-8-18/h4-12,20H,3,13-15,23H2,1-2H3 INCHIAUX=RVDKWRMPVLGQBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268098 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268098 SCANS=4191 39.018677 162.562622 41.034195 29.995186 43.01379 10555.201172 43.017769 71.980995 44.046013 422.301025 55.015621 113.495377 69.031471 10725.514648 70.038704 487.56723 77.03688 1825.126343 79.050468 26.258493 94.063065 35.457096 95.049133 84.387222 97.314728 40.110214 103.054047 390.887177 103.938576 23.520084 104.00956 165.453888 104.020447 126.265022 104.031258 168.50946 104.048607 146974.625 104.061157 5431.465332 104.198952 16.205561 104.220459 13.169275 104.344757 416.911621 104.351059 430.687439 104.459877 28.072966 104.602066 30.460897 104.621124 35.745041 104.63063 22.770941 104.657677 29.342249 104.774307 17.597599 104.793518 31.804834 104.814529 29.109158 104.837822 76.983101 104.90715 19.312046 104.933128 20.375029 104.961617 19.879892 105.03257 1706.353516 105.043594 343.242767 105.058075 157.619095 105.11747 25.241615 105.152283 53.383289 105.176003 12.08735 105.254944 26.92724 105.597725 18.469233 106.245781 27.209332 106.522102 22.971312 107.04818 4247.881348 122.059845 394.11969 127.052017 58.027237 133.065277 460.364166 134.066986 69.613937 143.072815 18.660748 144.079269 105.852272 171.939117 29.59425 172.033875 20.651993 172.0616 88.228065 172.075806 152211.0 172.091599 4559.775391 172.363632 19.659779 172.456146 271.832764 172.46405 301.897125 172.794601 11.941755 172.810669 20.395956 172.872772 52.663609 172.92215 27.852667 172.973709 25.451021 172.986679 19.883881 173.013031 23.647686 173.032928 34.054932 173.068405 248.633347 173.17247 27.187292 173.345612 23.28813 173.667191 14.044705 173.68309 29.878111 173.783813 20.982731 174.27449 11.003452 174.936218 39.648239 175.075592 736.938965 175.632431 42.764797 197.139023 41.244225 278.116852 679.759949 292.130096 251.709595 367.197571 46.347103 END IONS BEGIN IONS TITLE=CCMSLIB00016268099 PEPMASS=469.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Evatanepag [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268099 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268099 SCANS=4192 41.034019 272.109558 45.399681 31.414194 53.034904 823.81958 55.051128 813.609253 57.067009 2444.565674 65.035301 59.505058 68.046959 584.389038 77.036591 377.476105 78.032288 1460.507935 79.040092 4592.895508 79.052742 586.417908 81.068138 263.598206 90.045174 347.507721 91.052879 3985.244385 92.048409 81.582939 93.068878 581.164124 95.035278 725.074829 104.057869 101.952217 104.070244 79.531075 105.042908 82.554588 105.068672 8454.876953 105.079926 66.473587 106.038475 128.349503 106.064758 684.489014 106.279007 11.757453 107.048058 10930.316406 107.058838 129.796112 107.085022 1173.167114 108.056885 468.680511 117.068947 1850.187622 117.079781 96.903999 119.045235 154.548645 119.084755 7877.783691 119.097343 165.66011 120.054855 108.115921 121.064087 727.477478 131.047943 160.20372 131.083618 207.457153 132.092819 9714.478516 132.103638 109.182556 132.111618 141.324661 134.056396 294.217377 135.118408 47.014824 137.059402 444.12149 144.010818 1706.556763 145.101578 489.945404 146.010208 151.476257 146.059067 76.74913 147.068848 170.79248 147.116547 38900.421875 147.132019 234.371796 147.191864 74.298309 147.87674 32.490417 162.128311 977.516052 165.054504 30609.087891 166.110596 50.99511 166.311569 43.884182 169.005585 403.268127 169.076141 45.091957 171.022507 466.188965 178.078079 65.724495 179.084015 66.443726 182.073303 88.631439 183.090637 128.183929 185.039551 218.568649 185.130554 88.615158 186.092133 324.345917 192.065292 2063.335693 195.078186 233.14447 197.096085 741.67218 209.09726 223.582947 212.108398 76.502159 224.106705 552.774292 226.158508 245.419235 244.098145 467.766388 252.146835 108.504028 253.159119 278.345428 266.15271 231.243469 270.112854 1075.016724 275.046417 267.129242 277.066406 62.926266 280.16922 1148.102173 280.184357 72.227463 287.047302 93.481529 289.065063 454.827759 303.11911 1171.133301 306.692627 15.183916 321.054047 2846.405762 326.00177 63.235668 326.158783 105.502243 326.174957 21982.716797 326.18927 180.614914 327.604919 21.745316 335.070312 3850.206055 336.059082 75.679787 355.107758 144.767029 359.208252 123.822388 367.111176 1386.841553 412.181824 100.611443 413.117157 3357.990234 423.174622 3227.832764 469.179993 15441.219727 469.20166 72.263512 470.216583 53.431259 END IONS BEGIN IONS TITLE=CCMSLIB00016268100 PEPMASS=577.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Milfasartan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1 INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35) INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268100 SCANS=4193 79.054314 55.87672 83.083305 99.955254 95.084869 202.596283 99.042229 66.906212 101.059364 59.714157 107.083679 123.562691 109.098976 57.925007 121.102203 55.787975 155.016022 113.610031 216.066711 55.736328 351.119232 78.810883 352.129242 177.205994 381.187408 55.090809 394.176758 398.596497 520.178162 2118.904297 534.182312 1882.284912 549.192383 6860.753418 549.216309 188.533401 551.221191 73.859955 551.299072 37.32235 575.380371 55.600853 577.37384 76.144714 578.204468 66.97187 END IONS BEGIN IONS TITLE=CCMSLIB00016268101 PEPMASS=555.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Milfasartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1 INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35) INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268101 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268101 SCANS=4194 42.030197 493.938568 53.035637 1139.167236 55.014668 1445.056519 56.046608 1074.363281 67.051552 599.93103 77.037109 614.455383 80.047577 251.521088 81.068062 266.544342 82.063522 1193.227539 82.993607 305.969513 84.001228 276.180328 84.079475 3306.662354 85.038109 334.072388 91.052559 1217.885132 93.068924 1927.549805 95.072105 619.911499 95.084351 2079.030029 96.043968 325.786804 96.079376 472.551483 97.00959 9666.995117 106.064758 334.442566 108.080276 1213.331299 109.074776 1146.395996 110.005264 3552.54541 110.083 1077.27832 110.095627 7413.196289 110.98967 817.886108 119.048607 425.295349 121.064423 400.136108 125.005623 269941.125 125.018509 14838.476562 125.102135 494.502289 125.329437 529.884827 125.336136 710.80542 127.000954 7686.269043 127.02079 1204.606445 136.075348 1789.823608 137.07077 1748.939575 138.000565 21703.865234 138.012131 269.702423 138.078491 8662.558594 138.091248 12283.135742 139.996643 883.032227 149.070831 1307.765137 151.085724 315.386261 151.123917 680.760498 152.09494 314.128693 155.00264 279.038818 155.01622 343375.1875 155.031418 17951.003906 155.122803 839.1203 155.376846 806.4422 155.384567 1076.056519 157.012024 10804.913086 163.087051 876.164856 164.09285 372.437866 165.069839 604.386414 165.101608 339.874176 167.117538 374.518982 170.027756 339.749908 177.102173 2035.520508 178.064835 518.569458 179.084869 256.487488 179.11792 63105.210938 179.134201 791.554504 180.080505 1594.183594 192.080933 1384.765015 193.088318 324.633331 193.133698 2801.960938 195.092148 627.803467 206.08342 355.6427 207.091904 2639.35083 271.058807 320.781433 284.053162 255.586578 286.04599 990.948059 287.052551 1670.964478 287.064331 262.660187 288.059021 1093.99585 289.064453 279.750671 298.109192 344.343628 299.052246 2088.932617 299.064789 288.335236 299.118347 303.115997 300.049896 1136.307861 301.067963 1212.595703 302.073639 285.984161 312.046783 945.167725 312.112793 494.514893 313.054688 848.731506 313.120758 422.41922 314.12616 417.919647 315.137939 378.129425 316.065857 1574.215454 317.074158 15928.245117 329.07428 5033.171387 329.140747 765.653503 330.14682 874.283508 331.151093 250.885147 340.144043 278.586243 343.157135 917.411926 343.180725 3037.318604 344.159363 360.752136 349.100433 7787.12793 351.098572 404.203583 356.175629 2207.616211 358.191437 11642.47168 371.186646 560.781616 373.196472 344.980316 373.202606 1400.723877 374.20459 623.628052 385.202423 2115.579102 387.220978 247.790329 423.114532 280.376221 424.123322 507.349945 433.202942 1167.670044 434.207336 501.744476 437.132599 492.090973 438.13446 252.681915 465.163513 536.218506 466.170074 1460.169312 467.175537 731.630249 467.189667 542.216003 478.159851 926.13678 479.16333 280.750793 495.185486 8628.542969 527.212341 1527.005981 528.214966 627.419434 END IONS BEGIN IONS TITLE=CCMSLIB00016268102 PEPMASS=460.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulcardine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)NCc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc1 INCHI=InChI=1S/C24H33N3O4S/c1-31-22-6-8-23(9-7-22)32(29,30)25-16-19-14-20(17-26-10-2-3-11-26)24(28)21(15-19)18-27-12-4-5-13-27/h6-9,14-15,25,28H,2-5,10-13,16-18H2,1H3 INCHIAUX=SYZGIWXQGIBJGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268102 SCANS=4195 70.064774 7345.635742 70.069763 84.495491 77.038322 726.382385 79.054657 355.663269 80.049477 1749.432129 91.053764 431.871765 92.023956 192.408844 95.047844 109.973831 103.055977 139.886307 105.068787 525.679932 107.048462 1185.790894 107.085678 108.504509 117.057083 402.334717 118.064911 8819.807617 119.422058 13.356499 120.077583 361.576508 121.065979 417.007263 123.043358 1075.184082 125.057014 171.209366 131.04776 152.574875 133.066879 398.314911 135.05426 1059.29126 135.080612 364.759064 145.065567 339.150635 146.06131 583.544067 155.016144 1641.117188 160.074554 284.663269 162.055618 107.81768 162.091599 121.704857 165.071487 103.347481 171.012085 1199.194946 173.006149 65.460304 179.08519 165.685959 184.08754 88.861008 200.037766 78.33033 200.105621 37.564987 209.095871 153.426865 211.112549 335.601898 223.098282 234.697601 224.082703 163.713867 226.101532 294.165161 226.123428 166.789764 236.071198 87.712997 237.092239 196.807785 239.106537 1154.975708 251.091751 350.23111 254.116852 1565.283691 254.135727 12.643501 273.059875 94.095665 282.05484 99.33033 290.083862 197.634491 291.069336 203.966324 301.053528 157.311417 318.067261 86.776833 318.078705 2141.027832 389.127167 120.951065 389.152863 14928.303711 390.181305 86.234657 END IONS BEGIN IONS TITLE=CCMSLIB00016268103 PEPMASS=358.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rosiglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268103 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268103 SCANS=4196 39.023193 198.945389 41.038689 267.051483 42.034847 266.934052 51.02343 141.390244 52.030876 128.939575 53.038437 156.980072 56.049179 522.284302 58.065086 737.117065 65.037987 101.199532 66.046478 148.890564 67.041451 151.017944 67.053871 326.301514 68.049606 179.548218 78.033592 5624.410645 78.046288 128.034882 78.829895 32.088413 79.028137 56.528358 80.049263 5835.755859 82.065521 98.107414 91.054428 566.172974 91.069382 64.05645 92.049614 750.678833 93.044121 154.46759 93.056717 2608.100098 94.052307 1775.738159 94.06472 9268.47168 94.075233 120.251022 94.932777 47.083092 96.043892 347.884186 104.049438 124.181831 105.042603 49.198299 105.069 524.523132 106.064812 3500.852783 107.048317 294.557709 107.06031 7776.336426 107.082817 45.89502 107.089111 85.686348 108.053528 31.662704 108.079659 527.967896 109.063698 28.499165 110.060997 221.061035 115.053619 47.285133 117.057014 367.484375 118.074608 50.824684 119.043205 33.2607 119.060081 9542.420898 119.073868 132.607315 120.077042 67.515999 120.802826 46.060844 121.075523 7759.647461 121.270958 12.959376 133.064194 1824.483276 133.07547 558.536011 134.954376 84.498352 135.027771 153.780396 135.091309 62567.402344 135.105682 299.898529 135.112549 13.044387 135.336578 16.155972 135.427658 22.28652 135.787552 25.012383 136.014862 24.843546 136.37558 15.890666 138.483948 31.479603 145.063446 151.924133 146.060028 84.927727 146.072296 94.970367 242.140396 98.427902 243.141357 102.775581 287.12149 226.026978 358.080994 81.156128 358.122559 18062.117188 358.145264 22.157173 359.91037 16.764297 360.10556 18.865046 END IONS BEGIN IONS TITLE=CCMSLIB00016268104 PEPMASS=352.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MS-377 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN1CCN(CC2CCN(c3ccc(Cl)cc3)C2=O)CC1 INCHI=InChI=1S/C18H26ClN3O2/c1-24-13-12-20-8-10-21(11-9-20)14-15-6-7-22(18(15)23)17-4-2-16(19)3-5-17/h2-5,15H,6-14H2,1H3 INCHIAUX=DKVVPXLIRYCKCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268104 SCANS=4197 42.033451 86.960732 56.048618 659.962341 58.064354 268.450775 59.048134 450.87619 68.049973 173.170166 70.064674 3343.971436 82.064674 1008.188965 84.080711 376.019897 96.079346 151.496597 97.075874 2381.13208 98.070694 91.254974 98.083443 11070.398438 99.092339 222.504822 100.074562 273.927734 110.083801 146.117813 112.099113 516.822754 114.091171 2745.521973 125.106949 1177.897949 142.110168 1550.689087 157.133514 9069.144531 208.050705 446.248962 352.180939 398.909454 END IONS BEGIN IONS TITLE=CCMSLIB00016268105 PEPMASS=371.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Artilide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3 INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268105 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268105 SCANS=4198 39.022934 91.785652 41.039154 169.202667 44.049343 583.737 55.054153 118.018433 56.049034 449.27005 57.069992 705.767883 58.064957 3603.999023 62.990944 67.894539 67.041473 93.015724 70.064644 1202.566284 72.080589 911.147156 74.095665 43.321415 77.038818 20.854017 81.000771 18.72698 84.080475 4902.900391 84.090431 61.213951 85.088287 235.846542 86.096069 1929.940063 86.104927 77.45314 91.054115 1469.266235 92.048248 134.075256 96.080322 82.80999 98.095734 3800.96582 100.111725 7126.608398 100.124603 148.076508 103.055244 99.384369 104.049622 88.535606 104.06144 171.510849 105.056541 58.317867 105.069374 42.788479 106.06485 1963.784912 106.073593 69.843201 110.09684 56.423195 111.104248 182.971603 112.111908 966.228027 114.127487 891.992432 115.053764 3197.592285 117.026321 24.051352 117.031418 28.780136 117.056801 234.168182 117.06958 33958.828125 117.084015 319.681763 117.383392 23.192261 117.788734 18.10153 117.874168 30.945763 117.917656 13.704838 118.064232 1351.531128 118.206993 28.941944 119.020935 73.575836 119.084442 218.947296 120.042953 43.622578 120.073013 13.902527 121.049675 67.865646 121.054565 42.979275 122.055725 85.812759 122.061172 196.894272 124.112434 285.615143 126.127083 3506.26709 127.054169 4018.474609 127.068855 66.892891 128.049011 146.019241 128.142929 1769.073364 129.071259 208.659546 130.064819 2025.60498 130.158722 1386.667847 132.079956 270.399292 134.096481 140.981827 135.104019 154.322723 138.127792 424.542328 140.143127 13832.43457 140.154968 129.886581 142.063751 117.817635 142.158493 2751.102539 143.072144 4102.783691 144.018982 35.06884 144.068344 61.605198 144.080444 41703.078125 144.093842 386.686737 144.700623 21.053375 144.739883 28.962807 144.843094 15.543577 145.065735 816.352661 145.101395 72.454048 145.296371 27.111481 146.096512 1444.660156 148.112427 242.105957 152.142838 62.476719 154.157623 564.976501 155.060226 973.330322 156.174072 176.985992 161.10643 113.557922 162.089432 140.198975 168.174332 1325.908325 181.181778 69.302055 184.042999 128.18132 189.139343 88.845657 196.044662 53.505165 198.05896 183.327179 217.171188 99.021179 219.186569 247.00412 224.073425 4429.669434 224.085068 45.032543 231.185257 3079.738037 241.094955 54.847992 249.197495 329.558624 259.216858 334.802216 269.131256 212.481094 273.232452 101.776825 274.239746 4013.874268 276.255615 42.373779 292.244659 136.588028 297.162964 1084.36731 298.158936 39.328201 311.179901 723.261536 313.172699 110.261566 353.225616 17299.564453 353.246735 183.020676 353.252808 18.667477 355.211365 51.907887 355.235535 78.712563 371.236267 667.818726 END IONS BEGIN IONS TITLE=CCMSLIB00016268106 PEPMASS=284.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Drobuline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)CC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H25NO/c1-15(2)20-14-18(21)13-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3 INCHIAUX=DAIZVBCVNQSHLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268106 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268106 SCANS=4199 39.023384 107.377579 41.037704 231.923203 41.042797 74.60318 43.054131 767.431213 44.049892 274.522919 51.022804 84.002449 56.049 1490.091797 56.054649 130.074402 57.070122 78.646156 58.064941 82.79258 60.044167 55.602936 65.03849 837.091797 68.048935 53.563419 72.08046 586.492249 77.038223 1469.69043 79.053909 418.317627 79.060898 28.605181 84.081131 377.985413 86.097672 109.653938 91.038513 148.679443 91.054016 33550.40625 91.063774 394.48526 91.720528 23.172855 91.88649 10.267191 92.151688 11.97497 92.406448 17.818489 93.069305 132.743011 95.048981 84.469788 98.096336 694.073181 102.046341 172.26268 103.053879 6329.172852 103.067154 17.60899 105.069397 704.479126 106.074196 27.801344 115.053818 492.457703 117.069946 326.80838 119.084953 49.764946 120.080788 1336.615356 121.064125 152.84053 127.053902 2571.577393 128.061722 8031.129395 128.074768 75.065933 129.069595 23854.238281 129.080002 109.909409 129.085587 86.902702 129.123138 16.678238 130.085144 43.275154 130.899292 14.074686 131.088043 124.610703 141.07048 361.506073 145.058258 74.530411 145.065414 307.756256 145.088242 78.831161 146.095688 282.567505 151.053391 90.469322 152.061798 1750.489624 153.069534 373.256805 155.060501 517.693237 162.127243 516.754822 165.069458 2764.038818 165.085327 15.198352 166.032318 34.851582 166.067535 42.576809 166.088577 53.575954 167.085175 5935.903809 167.100647 33.405411 168.096375 22.850567 178.078476 569.977356 180.084503 30.574905 181.100983 2669.755127 182.110352 58.005329 188.145889 65.68103 192.093201 89.733025 207.117157 381.670532 224.142288 209.933105 266.190704 1620.608032 266.208588 38.044056 284.200256 655.424377 END IONS BEGIN IONS TITLE=CCMSLIB00016268107 PEPMASS=443.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP-4058 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1c(C(F)(F)F)cc(-c2nc(-c3cc4c(cc3)nc[nH]4)no2)cc1)C(F)(F)F INCHI=InChI=1S/C19H12F6N4O2/c1-9(18(20,21)22)30-15-5-3-11(6-12(15)19(23,24)25)17-28-16(29-31-17)10-2-4-13-14(7-10)27-8-26-13/h2-9H,1H3,(H,26,27) INCHIAUX=NJNXCJPSMWKXHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268107 SCANS=4200 90.033752 315.537262 101.019066 76.661652 105.043716 462.673431 106.028206 403.577881 117.04438 337.53598 131.046768 181.395279 141.014389 315.289185 143.046341 192.376968 144.055115 7116.678223 147.005585 100.592926 155.017624 69.422119 158.057281 1302.896851 160.049942 6283.488281 169.010239 1300.768921 183.014511 86.688484 189.016281 269.890839 291.088074 111.338348 318.071472 2639.790283 327.070984 1068.262451 329.060822 98.155754 346.067017 18114.142578 346.083527 174.569351 347.095062 108.071983 348.229919 27.448959 348.431061 26.0 423.08844 173.577881 443.042786 130.227737 443.093689 36961.667969 443.276306 61.36845 443.384186 21.407072 443.410645 21.760471 444.464233 14.943065 444.529877 65.623024 445.27124 26.239529 END IONS BEGIN IONS TITLE=CCMSLIB00016268108 PEPMASS=353.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roxadustat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268108 SCANS=4201 55.053791 27.105474 65.038071 2519.200928 77.038155 2085.509521 81.067986 60.56638 89.038383 535.66217 91.053375 791.272339 91.058853 79.250557 93.033051 1760.980347 101.03994 99.445084 102.045784 1401.608154 116.04911 2370.13501 117.032036 123.478912 118.042244 78.082451 128.048721 491.791718 129.049042 38.347717 129.057327 3655.619629 129.06485 57.05093 131.048309 153.39769 133.101562 34.970592 141.057098 58.645275 141.070435 59.398251 144.043671 568.180908 146.059952 478.920776 152.062119 818.61145 157.050888 309.194916 165.068939 617.181702 166.06282 92.685028 167.070007 64.500153 167.084015 457.891144 177.070557 431.19339 181.06427 453.390472 193.089386 214.033386 194.096878 439.123535 195.080154 4811.935547 203.073318 162.247711 206.060623 260.080078 206.068893 105.509941 222.09137 14846.786133 222.110245 39.135944 223.074509 126.72905 223.114029 51.908218 234.080978 69.152809 234.092087 365.09375 250.024445 30.097134 250.086655 26719.244141 250.104919 123.231071 251.106735 92.529373 251.606857 38.976406 268.097015 5055.197754 268.107605 68.166748 268.119354 32.050339 269.109467 21.604681 269.62677 15.343826 278.081451 12485.414062 278.828308 14.620672 296.091705 1206.550171 307.108643 247.455231 353.112701 130.146194 353.227264 46.181816 END IONS BEGIN IONS TITLE=CCMSLIB00016268109 PEPMASS=444.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1356331-63-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)CCC3)cc1 INCHI=InChI=1S/C28H33N3O2/c1-20-10-14-22(15-11-20)26-27(23-16-12-21(2)13-17-23)30-28-24(29-26)8-7-19-31(28)18-6-4-3-5-9-25(32)33/h10-17H,3-9,18-19H2,1-2H3,(H,32,33) INCHIAUX=AYBWWXMNUCPFMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268109 SCANS=4202 39.023308 188.060516 55.053791 3460.140625 56.049881 139.875595 65.038757 364.250977 66.03463 275.890228 67.041634 344.112854 67.054779 393.207733 68.049065 774.768921 69.056282 112.124405 69.069588 4110.865234 70.065201 209.715179 77.038231 255.713486 79.028412 330.564606 79.053848 737.56604 80.049568 2343.772705 81.069283 2200.496826 82.064667 1852.267822 83.085243 1571.038574 85.062866 124.202927 85.076477 293.55307 91.053772 1250.608276 93.04467 1659.796265 93.072823 139.238953 94.064346 1377.213867 95.071938 228.936111 95.085854 203.741348 96.080864 1135.020874 97.085457 123.158737 105.069298 4141.749512 106.052086 479.64624 107.060341 2500.092041 109.064468 1026.141846 109.074966 340.667603 112.111137 145.688995 115.053612 1718.61853 117.069176 1453.120728 118.064301 1993.827148 119.048111 224.155365 120.080719 406.011261 121.075836 5651.697754 128.049713 200.130875 129.068985 1438.644287 130.064804 3568.77124 131.072205 737.717529 135.091263 1077.119751 136.111343 130.592453 137.070404 108.486069 142.064636 679.445007 143.085068 308.765839 144.079224 1214.500488 145.087906 159.688995 146.096375 162.626801 150.125854 163.441879 156.080688 1778.530151 157.075897 570.26001 157.08992 245.901291 162.129364 145.662827 167.072922 248.952438 168.068863 219.694321 169.07695 626.542969 171.091522 930.259827 180.093155 481.207245 183.092987 643.971436 185.10585 453.207733 195.090225 418.09964 195.117035 490.32016 196.087173 1401.023926 196.133972 549.113098 197.106613 883.883606 198.11525 960.977112 199.123215 1691.729858 205.101364 297.13736 206.10907 1357.326294 207.103455 1129.984253 209.09436 565.03894 209.107666 237.315796 210.10289 468.214203 213.124649 268.297791 213.139496 433.073456 220.112762 371.306702 222.105286 229.41571 222.127792 820.036316 224.119156 1868.787964 232.111923 860.280396 233.11673 404.196472 238.136292 528.10614 249.140625 648.503174 250.143173 163.67099 254.130066 250.028915 261.13504 198.600616 273.140381 382.967072 274.147766 578.096252 288.149902 494.475098 289.153229 200.212784 289.170807 1479.604248 300.148712 1005.255188 301.170532 1274.682617 306.198395 102.919785 314.164398 3973.485352 315.173035 11473.837891 316.180939 17024.634766 324.204895 383.510925 327.197021 177.60878 328.182037 1742.91687 330.196655 809.448853 331.193176 120.078529 331.201752 137.112869 339.196045 621.429382 343.205536 193.716858 352.202515 675.602051 398.224518 203.202927 398.258789 1695.61792 408.229309 252.971832 408.243774 3029.231934 426.254364 9278.891602 442.248108 144.610474 444.264771 238329.3125 444.290436 19496.076172 444.890869 760.033936 445.892029 146.654999 END IONS BEGIN IONS TITLE=CCMSLIB00016268110 PEPMASS=297.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dup 105 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2ccc([S+](C)[O-])cc2)C(=O)O1 INCHI=InChI=1S/C13H16N2O4S/c1-9(16)14-7-11-8-15(13(17)19-11)10-3-5-12(6-4-10)20(2)18/h3-6,11H,7-8H2,1-2H3,(H,14,16) INCHIAUX=RYTTWOVTZKVWTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268110 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268110 SCANS=4203 42.034893 95.696632 43.018597 103.228462 44.050228 129.20224 56.04948 2174.014893 56.056511 162.044952 60.044189 259.977539 84.044334 414.767151 91.056015 184.872665 93.056282 496.363281 98.059196 224.696625 104.048668 512.715332 105.056824 1747.367065 109.010902 257.92511 117.056778 766.07489 117.062874 129.318344 124.021484 649.580505 128.049423 298.743835 130.064972 6022.507324 131.091278 217.10112 136.023361 243.013824 137.028778 570.265076 137.04216 137.026215 139.044556 684.408264 140.015305 127.389511 141.024185 422.850189 151.043121 460.094452 152.053177 2342.999023 153.02356 1296.284668 154.043579 100.606743 156.046631 151.168533 162.03656 365.366028 165.060318 221.22699 166.030075 106.026215 167.038544 573.198547 168.046844 1681.625488 176.053421 256.078644 177.060577 662.108643 178.032242 475.232727 179.0401 2825.636475 182.062759 294.794006 183.03511 363.029968 185.014786 157.764053 193.077805 98.756554 194.063232 758.805237 200.037064 874.732727 211.091125 136.273407 236.099167 397.782776 238.076874 716.786499 240.055923 998.429382 242.047699 92.752808 253.097824 116.037453 255.079712 1692.231934 256.060333 119.153557 END IONS BEGIN IONS TITLE=CCMSLIB00016268111 PEPMASS=360.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vebufloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H22FN3O3/c1-11-3-4-12-16-13(18(24)14(19(25)26)10-23(11)16)9-15(20)17(12)22-7-5-21(2)6-8-22/h9-11H,3-8H2,1-2H3,(H,25,26) INCHIAUX=JATLJHBAMQKRDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268111 SCANS=4204 42.033749 216.034241 57.056911 530.691284 70.064468 769.208191 70.069794 26.722948 72.079727 124.564606 84.079689 657.237305 217.042313 133.503967 286.095886 261.036987 342.16214 7356.143066 360.17218 785.229736 END IONS BEGIN IONS TITLE=CCMSLIB00016268112 PEPMASS=360.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Grepafloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(=O)c(C(=O)O)cn(C3CC3)c2cc(N2CCNC(C)C2)c1F INCHI=InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=AIJTTZAVMXIJGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268112 SCANS=4205 44.049374 2146.137207 70.065079 544.474976 72.080696 4474.766602 86.096619 829.280823 109.04451 401.847839 115.053459 89.096954 128.047913 70.292038 134.042236 292.232635 134.061646 68.790321 154.065109 236.489166 155.073578 263.362457 156.060501 79.844131 162.068802 174.20195 163.067215 388.619904 173.050125 15.71104 176.05014 92.279861 189.045639 888.008545 201.059021 272.721252 203.060516 2100.904785 204.068924 3332.299561 204.082306 104.067551 211.087463 91.957787 216.072571 16.831734 217.076599 297.351379 217.115036 181.833237 231.092972 2119.302002 244.822556 10.801303 245.108307 16238.806641 259.126495 334.710449 268.141998 156.778946 296.175323 347.220398 314.165924 1919.251465 316.18158 14798.162109 360.174042 554.786072 END IONS BEGIN IONS TITLE=CCMSLIB00016268113 PEPMASS=446.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=64078-09-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)c1nn(-c2c(C(=O)c3ccccc3Cl)cc(Cl)cc2)c(CN(C)C)n1 INCHI=InChI=1S/C21H21Cl2N5O2/c1-4-24-21(30)20-25-18(12-27(2)3)28(26-20)17-10-9-13(22)11-15(17)19(29)14-7-5-6-8-16(14)23/h5-11H,4,12H2,1-3H3,(H,24,30) INCHIAUX=IRQLQRRQIHFEOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268113 SCANS=4206 42.033794 369.572937 56.049061 159.722488 58.026569 28.862089 58.056011 46.20694 58.064579 36940.113281 58.073601 515.923645 58.605099 23.598349 58.770432 17.591595 END IONS BEGIN IONS TITLE=CCMSLIB00016268114 PEPMASS=468.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=64078-09-7 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)c1nn(-c2c(C(=O)c3ccccc3Cl)cc(Cl)cc2)c(CN(C)C)n1 INCHI=InChI=1S/C21H21Cl2N5O2/c1-4-24-21(30)20-25-18(12-27(2)3)28(26-20)17-10-9-13(22)11-15(17)19(29)14-7-5-6-8-16(14)23/h5-11H,4,12H2,1-3H3,(H,24,30) INCHIAUX=IRQLQRRQIHFEOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268114 SCANS=4207 413.028778 80.394562 468.097717 754.815369 470.093445 340.952515 END IONS BEGIN IONS TITLE=CCMSLIB00016268115 PEPMASS=431.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-433796 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21 INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29) INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268115 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268115 SCANS=4208 43.018112 113.891098 44.049301 197.051956 145.075912 1910.639893 190.099792 83.984055 END IONS BEGIN IONS TITLE=CCMSLIB00016268116 PEPMASS=330.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carburazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23) INCHIAUX=HFFJORVBQWPILU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268116 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268116 SCANS=4209 56.012863 2819.645264 65.03817 304.771271 73.038803 276.215942 77.038254 76.413559 91.053848 7551.762207 91.061035 107.233032 97.038628 244.252136 103.053917 81.069817 117.056763 5651.996582 125.015167 547.664673 152.025894 1646.582397 154.022034 130.533081 164.026642 77.444931 177.070496 159.231339 178.077728 1076.737427 180.021942 610.605835 180.096466 70.640251 193.088928 212.43631 194.09697 763.010864 195.096786 195.46785 204.081894 63.914673 205.087341 698.893127 207.104431 670.325439 212.037643 328.084076 217.089157 664.520447 225.045944 76.397987 228.056 586.023254 230.072815 5073.461914 234.116882 68.727707 235.098343 468.832672 240.058182 1420.723999 242.073029 1228.745117 251.049728 165.380753 252.05687 282.780548 269.08371 329.100647 270.06665 705.112793 285.077271 154.034393 295.065308 160.008011 313.073853 918.508484 END IONS BEGIN IONS TITLE=CCMSLIB00016268117 PEPMASS=475.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7552708 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12 INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35) INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268117 SCANS=4210 38.015858 158.0 39.022774 447.0 41.038395 257.0 43.017639 5781.041992 44.858646 166.0 53.038456 237.0 55.017895 356.0 55.039719 176.0 55.053818 15856.0 55.059837 381.0 56.048706 227.0 57.987679 171.0 67.053802 6553.0 69.033897 216.0 69.068924 242.0 70.064186 402.0 71.0494 361.0 77.038734 215.0 79.053658 10887.233398 81.069313 7665.825684 83.049156 1968.0 83.085106 45716.0 83.095085 558.547974 91.053574 2741.453125 93.056946 184.0 93.068832 452.0 95.048874 238.0 95.084946 1638.0 97.099922 355.0 105.069427 180.0 106.066856 395.8125 106.072678 306.088959 107.084991 5711.0 108.080414 1760.414673 109.063713 633.0 110.097015 294.0 111.079918 1740.0 118.063896 353.0 120.08123 492.0 121.100433 200.0 125.095573 6140.467285 125.120308 289.0 128.061905 280.0 129.069626 379.0 130.065582 455.0 131.073654 909.0 131.085312 565.235962 132.08017 2644.802979 133.075943 324.0 134.060287 994.753357 134.095581 207.0 139.111786 311.0 142.07637 255.0 143.047958 168.0 143.06105 448.0 143.073318 646.426819 143.084076 1760.0 144.067261 375.0 144.07991 3380.5896 145.076447 1597.27002 145.087418 762.0 146.057831 554.689392 146.093872 1401.086914 146.103851 299.193542 148.075256 438.0 151.085785 427.0 155.073944 541.563843 156.080612 725.0 157.075394 874.0 158.095505 8497.683594 159.068375 717.0 159.09053 1301.598389 160.074036 2352.611816 160.11171 3300.518311 166.06424 347.0 170.08551 514.370361 170.096466 2434.38501 171.105972 605.225098 172.074524 297.439178 172.07901 257.560822 172.098892 11769.470703 172.113724 422.0 174.091431 1257.072021 174.114426 255.461182 183.068512 195.64238 183.092102 334.016663 183.10228 165.983337 184.076187 1181.0 185.072372 287.75528 185.107407 2404.147949 186.07756 813.119873 186.091599 826.0 187.122955 4980.352051 188.106934 422.0 189.102005 1084.590332 197.106827 1019.223328 198.08078 205.964035 198.091003 21657.248047 199.087555 2767.64209 199.108871 278.0 199.123596 382.0 200.10759 508.507111 200.118713 331.73407 201.102005 21018.416016 201.119537 312.0 209.120743 227.0 212.142303 229.0 213.102051 3442.0 213.110901 165.0 214.133713 571.238647 215.116577 4167.737305 215.126663 262.262848 216.100861 208.0 225.106415 174.0 228.101486 168.0 250.16069 239.0 252.174347 1177.803345 269.163818 175.0 270.149841 1941.02478 270.186035 1195.943359 271.147278 165.0 279.187347 1145.0 280.169067 690.0 281.200989 1163.396606 282.182465 354.0 283.179749 177.0 285.155518 246.526321 285.195557 410.0 286.156677 173.0 286.198669 219.0 295.182465 309.0 296.213013 457.0 297.170715 278.0 297.196838 108854.8125 297.217377 3049.894043 298.181549 251.043472 307.16983 173.819916 307.182861 1159.180054 308.165741 931.485657 313.190643 955.862427 314.222626 1478.007202 324.207581 2153.993408 325.166351 188.0 325.191162 51048.0 342.218048 3501.0 343.226624 583.585205 368.195374 921.122375 368.210938 260.0 457.25824 402.907867 1287.739014 158.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268118 PEPMASS=497.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7552708 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12 INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35) INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268118 SCANS=4211 197.103668 552.685059 364.1987 1537.564697 391.180115 227.164917 497.25293 935.905518 END IONS BEGIN IONS TITLE=CCMSLIB00016268119 PEPMASS=348.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=142344-87-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1 INCHI=InChI=1S/C16H21N5O4/c17-14-11(15(18)24)20-8-21(14)16-13(23)12(22)10(25-16)7-19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,19,22-23H,6-7,17H2,(H2,18,24) INCHIAUX=LECUGLHMNZTZQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268119 SCANS=4212 43.018272 117.834297 49.813744 13.400972 55.028732 75.158218 65.039078 159.902023 84.056664 83.050232 91.054161 12612.321289 91.065063 92.795601 105.070175 92.498001 106.063416 61.558109 110.035004 2323.763916 111.041183 89.411659 120.080765 498.161682 122.035042 150.463608 127.062614 286.318268 128.046753 31.57114 129.067398 70.281044 132.053665 39.201523 138.06572 67.127266 166.060501 227.256042 204.103088 143.502808 222.112122 1186.795288 END IONS BEGIN IONS TITLE=CCMSLIB00016268120 PEPMASS=296.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ADR-851 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(Cl)cc(C(=O)NCC2CCCN2)c2c1CCO2 INCHI=InChI=1S/C14H18ClN3O2/c15-11-6-10(13-9(12(11)16)3-5-20-13)14(19)18-7-8-2-1-4-17-8/h6,8,17H,1-5,7,16H2,(H,18,19) INCHIAUX=MPECLPSCJHXWNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268120 SCANS=4213 42.034622 180.805069 55.054386 320.718323 56.049675 959.25708 72.984123 91.684662 77.038483 3376.513672 78.034439 444.182526 79.054741 165.178406 84.080727 5437.603516 85.080803 135.792526 95.048248 191.887878 104.049248 5643.345215 105.033562 514.406189 113.015678 2060.203125 116.048271 92.033203 122.999313 2527.377197 124.994843 251.133347 125.013863 74.107864 126.01033 255.049606 127.086212 436.930389 128.027374 150.294662 132.044647 5667.583984 133.052155 14724.207031 133.067505 269.207336 134.579041 14.136933 135.068604 175.302811 139.017029 111.829865 140.025925 3976.548584 141.009583 112.871338 142.021881 172.987473 150.012161 171.622406 150.994446 930.282043 151.017319 126.199196 154.006668 540.273621 166.00647 87.112 168.021729 1149.242798 170.000763 138.510391 195.999435 93.684662 196.016251 110478.539062 196.033508 1399.120117 196.134415 48.622402 196.179199 34.834 196.422714 124.107864 196.430801 120.871338 196.587189 38.551868 196.799561 37.887997 196.832458 36.103733 196.897812 42.240665 196.916656 16.136932 197.004364 36.062263 197.039871 43.867203 197.101379 12.103733 197.275772 32.614132 197.394028 34.834 197.635803 21.589201 197.981171 44.589199 198.012863 4660.113281 201.510757 18.066399 213.044739 722.553101 279.089874 1464.916992 296.115631 2433.35376 600.194458 11.655601 671.908508 10.551867 936.59021 10.448133 END IONS BEGIN IONS TITLE=CCMSLIB00016268121 PEPMASS=282.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=47142-51-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(N(CC2=NCCN2)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C17H19N3O/c1-13-2-4-14(5-3-13)20(12-17-18-10-11-19-17)15-6-8-16(21)9-7-15/h2-9,21H,10-12H2,1H3,(H,18,19) INCHIAUX=LBXLJKWLYGGOTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268121 SCANS=4214 37.009438 39.270893 37.194569 18.296244 60.570751 25.526978 65.038467 7630.541504 65.043793 143.256943 84.06736 370.262024 91.053955 23319.542969 91.065392 221.950607 91.750572 12.8122 92.272606 35.339535 93.033417 7250.832031 105.069901 145.65271 107.048187 225.015869 109.065117 917.632446 111.043884 1434.817627 111.054924 33.724461 118.065102 10679.644531 118.954895 13.294129 119.060455 2291.59668 120.044319 14090.004883 120.051369 113.207626 121.039581 3098.588379 121.085777 15.181026 129.068298 80.389954 150.680786 45.270638 155.069092 66.67688 167.086197 70.011337 181.063614 76.584404 183.067764 882.322388 184.087891 952.89801 194.098114 80.049339 195.081482 105.416893 196.074905 316.915131 197.083878 409.473694 210.093536 168.488907 212.08461 65.782417 212.107483 42897.691406 212.125015 371.050598 212.273209 21.602575 212.538727 55.653912 213.349518 12.26199 213.422379 19.16116 213.587601 21.493275 214.072754 37.478565 221.881607 10.604958 223.094803 111.967941 239.11618 292.877533 265.136902 55.808212 END IONS BEGIN IONS TITLE=CCMSLIB00016268122 PEPMASS=451.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Seclidemstat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1 INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27) INCHIAUX=MVSQDUZRRVBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268122 SCANS=4215 42.033943 161.867599 44.050323 134.911972 54.03381 46.057392 56.049549 321.832642 57.057526 36.541828 58.028458 51.263 58.043114 53.594978 58.065258 12297.626953 58.074963 156.235855 58.698746 12.992829 68.048912 56.41428 70.065193 830.778259 72.985275 38.201836 82.052528 50.567657 84.067055 110.537941 94.358543 48.404888 97.075882 1774.295654 98.543022 26.717896 98.999458 480.403656 99.092033 1301.336548 100.099518 3002.729492 100.222382 27.647364 100.995888 57.69389 104.048531 57.535244 105.03231 101.296333 105.058945 44.902145 125.014206 104.892189 126.9944 274.387421 135.055038 103.145775 145.005997 143.374573 145.07663 66.074654 168.022095 1115.800781 170.017868 117.499733 209.054428 38.800968 240.09314 104.466743 266.096161 205.349243 267.08017 4557.952637 268.076385 154.765244 281.106934 129.064117 283.123962 75.735191 284.104034 75.321297 289.057678 51.366543 451.120697 3306.123047 453.116516 800.937195 453.135834 915.785767 END IONS BEGIN IONS TITLE=CCMSLIB00016268123 PEPMASS=430.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adaprolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3 INCHIAUX=IPGLIOFIFLXLKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268123 SCANS=4216 33.487919 10.063633 58.065437 1558.750732 59.171696 10.063633 67.054344 5647.973633 72.047874 33.063278 74.06002 5566.71875 77.039062 2126.106934 79.054153 8049.668457 81.069916 19340.755859 83.085426 2131.434326 91.054596 4238.65918 93.069916 20162.277344 95.085907 7939.686035 98.106506 462.265198 99.073273 24.045504 107.048897 230.046204 107.085503 17138.023438 116.10717 7994.375 119.085258 3271.074219 135.116562 36101.179688 136.145813 36.372559 136.213638 13.8091 147.080338 830.838928 163.147675 11934.972656 191.070816 982.636902 227.108292 107.382149 306.865997 10.063633 391.625641 24.045504 430.295837 68794.03125 675.577576 10.063633 695.712158 10.063633 END IONS BEGIN IONS TITLE=CCMSLIB00016268124 PEPMASS=541.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK256066 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268124 SCANS=4217 122.032364 36.054279 458.086884 22.696766 476.100006 29.490393 524.122742 17.696442 541.149902 68.804291 END IONS BEGIN IONS TITLE=CCMSLIB00016268125 PEPMASS=519.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK256066 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1 INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30) INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268125 SCANS=4218 72.045074 242.905746 151.994308 25.92708 247.082336 76.087433 278.103241 73.983543 289.093628 58.014793 289.101624 42.402218 290.105225 789.468872 290.119965 64.483032 306.101624 38.544117 322.112762 128.100479 335.116425 60.055573 349.097504 136.801682 364.117035 89.295563 365.12793 1277.922119 366.12027 71.158516 367.341003 11.672688 380.113403 38.015091 381.122986 103.666107 401.095551 44.856178 411.080048 32.256985 416.082336 357.908447 418.084198 17.337206 429.090881 1840.62854 431.081909 41.574249 438.182281 46.231724 442.067383 46.220219 457.049072 33.088379 457.065979 111.983894 457.085541 5220.563965 457.114532 38.112938 458.515472 11.099364 459.07785 42.2771 459.085754 127.919342 475.096191 1132.717529 475.12027 56.202854 476.158325 92.262802 486.111786 89.267525 502.123413 172.668686 502.143188 18949.871094 502.1651 45.162338 502.172089 117.421486 503.542236 16.759304 504.132355 164.83371 504.150879 181.799591 504.58963 15.98656 504.691925 11.079284 506.736938 18.031481 507.630402 17.760778 519.169861 1615.814697 END IONS BEGIN IONS TITLE=CCMSLIB00016268126 PEPMASS=398.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1 INCHI=InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30) INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268126 SCANS=4219 51.024071 49.394917 65.038643 424.948425 78.033058 213.865677 79.043098 62.200821 80.049538 3088.072754 80.057907 70.417679 88.290108 25.991535 92.033546 14.657695 92.049438 3232.738281 92.110466 10.248022 93.046616 54.682472 93.051941 31.641644 93.062309 41.18948 94.061562 97.843491 96.04512 47.299171 104.050735 29.553978 105.044601 534.112183 106.028008 445.040405 106.065102 204.123688 107.051056 29.319592 107.05983 355.112427 107.070404 23.26894 108.044647 218.544846 108.068123 1364.283936 108.597504 18.084778 121.039185 301.004639 124.038696 119.344795 133.039795 647.796692 140.050293 50.78569 143.060287 45.475185 156.068405 121.037773 157.076309 366.870209 159.054001 28.155609 160.111862 565.272278 167.057022 177.415726 167.061478 132.075897 168.069992 139.357758 169.077164 140.52916 183.05513 21.155317 183.077957 377.022186 183.082291 66.805008 184.061996 166.937866 184.087326 1151.009399 195.05188 60.830704 195.057831 65.034286 196.063416 131.814148 211.073959 111.776627 212.081879 14868.473633 212.0923 48.044792 212.099625 97.311554 212.270325 18.022085 213.064651 10.27896 214.082764 81.84333 353.172729 46.07304 371.1875 820.759155 380.192719 111.019676 398.197784 4825.334961 398.227875 25.602362 399.183624 26.162281 399.219482 45.945889 400.209778 31.3974 END IONS BEGIN IONS TITLE=CCMSLIB00016268127 PEPMASS=375.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roxadustat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268127 SCANS=4220 21.068701 10.494483 85.144699 10.505517 214.530853 10.494483 388.588501 15.560692 513.490906 10.505517 1264.709106 15.055175 END IONS BEGIN IONS TITLE=CCMSLIB00016268128 PEPMASS=467.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Raltegravir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268128 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268128 SCANS=4221 190.059204 68.628349 215.041779 14.422839 258.050262 548.29187 259.086823 17.026724 273.058472 93.101166 277.055145 23.45233 301.05481 89.004898 342.082642 98.94796 362.157043 23.505621 383.113617 297.710144 467.150757 40.678528 END IONS BEGIN IONS TITLE=CCMSLIB00016268129 PEPMASS=445.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Raltegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268129 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268129 SCANS=4222 42.033875 19.612959 82.066116 73.948662 83.031029 63.557804 84.044456 181.11348 85.039734 87.479027 99.054413 38.306557 109.044456 4694.564941 165.066849 54.477013 208.073334 140.342926 236.064774 68.12236 236.07132 40.329765 253.09288 49.240128 290.129181 19.530167 361.128723 86.374985 END IONS BEGIN IONS TITLE=CCMSLIB00016268130 PEPMASS=458.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=McN5691 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(CCC(C)N(C)CCc2cc(OC)c(OC)cc2)c(C#Cc2ccccc2)cc1 INCHI=InChI=1S/C30H35NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,13,16-18,21-23H,11,14,19-20H2,1-5H3 INCHIAUX=HQDXNTRZJRNPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268130 SCANS=4223 41.03833 70.063942 44.050217 313.628876 51.024837 85.714111 55.01857 92.676208 55.054783 90.648468 57.034081 164.148499 58.067688 94.833855 65.039375 277.640808 72.080574 1195.152954 77.038849 1115.061646 77.0438 72.281715 78.053246 95.734024 79.053864 2821.454102 79.061493 140.836761 84.080238 110.148911 90.046356 291.796844 91.054062 17960.341797 91.064705 297.714386 93.070717 223.324036 93.084694 71.77597 95.050903 81.346085 97.064346 75.013412 102.045609 119.444008 103.054016 2831.219971 104.064659 452.843536 105.03373 85.66935 105.069908 10367.427734 106.041595 83.471512 107.048584 1346.641479 107.0849 472.989105 109.064621 178.413422 115.054146 1474.590576 116.063217 494.7388 117.069984 2805.127441 118.040962 1252.396606 118.067825 102.103813 119.058624 77.256805 119.084557 157.198257 120.064194 74.364067 121.064796 10737.313477 121.078102 109.610428 122.073708 601.419006 123.044533 90.255592 124.052467 97.862679 127.053986 549.065002 129.069412 1863.146973 129.077667 87.678185 129.08696 68.622604 131.049667 446.000549 131.085892 92.118637 133.064911 4669.40918 133.074585 279.178162 134.088562 82.733414 135.043945 2549.224854 137.060638 94.090179 137.095627 153.176895 138.066956 332.028503 141.07077 545.206482 143.084946 244.33432 144.056763 2496.669434 144.066681 74.424606 144.08255 85.13932 146.072998 122.161819 147.07991 2236.278564 147.086182 238.904739 149.058777 459.255096 150.067459 17986.976562 152.064178 144.682907 153.069412 305.947357 153.090057 544.395874 154.077377 353.800568 155.059692 156.651077 155.085907 1306.036865 157.062973 203.121231 158.073669 418.860718 159.080338 14087.770508 159.088791 135.671875 159.096039 106.646988 162.100327 107.558914 163.098022 204.216812 165.060287 114.015884 165.070251 497.49118 165.090988 66289.8125 165.1064 604.672363 165.464478 104.250572 165.472672 100.680954 167.104477 103.192146 169.064743 76.338371 170.072037 438.54599 172.088501 830.528442 173.09639 341.430603 174.104416 482.489288 177.089615 73.529083 178.077377 3518.748291 178.08696 113.466209 179.086273 105.581535 179.09314 108.374435 185.0961 1280.771729 187.113953 130.659454 189.069946 116.878708 189.128891 140.261597 190.076981 892.06427 191.08519 1464.111572 194.067932 96.479103 194.116653 818.804749 195.078354 100.676407 196.133316 2139.974121 197.095932 125.658966 202.079208 176.896851 203.085678 878.127197 204.085297 149.268829 205.065704 249.976517 205.10202 586.678955 206.072968 966.662842 207.072144 67.389679 208.089859 835.105347 209.09668 83.427811 215.085526 353.873016 217.100891 1027.09082 217.110046 88.708214 219.081573 622.333801 220.088181 2065.683594 221.096054 8934.21875 222.149323 599.702209 229.098389 105.007202 231.116684 595.825012 232.124466 958.143311 233.095856 1181.640015 234.102905 4249.085449 234.113815 227.826462 234.122299 73.778595 247.110657 465.719879 247.11731 91.637093 248.105667 230.764801 248.119614 6621.063965 248.138947 120.494072 252.131729 82.991959 261.127808 265.980804 262.120972 243.662399 263.143127 3309.721436 263.169037 82.469948 264.138458 658.167786 265.158966 133.469437 276.137054 137.133652 291.161194 548.953735 294.178619 104.381203 306.184998 9068.166016 306.208557 80.795624 458.269562 4623.35498 END IONS BEGIN IONS TITLE=CCMSLIB00016268131 PEPMASS=472.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NVJ8QDQ4QW [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCc1csc(NC(=O)c2cc3c(CCCCCC3)n(CC3CCCCC3)c2=O)n1 INCHI=InChI=1S/C25H33N3O4S/c29-22(30)13-12-19-16-33-25(26-19)27-23(31)20-14-18-10-6-1-2-7-11-21(18)28(24(20)32)15-17-8-4-3-5-9-17/h14,16-17H,1-13,15H2,(H,29,30)(H,26,27,31) INCHIAUX=SYBONVBDFTYUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268131 SCANS=4224 20.36186 31.484373 53.038311 98.721008 55.054367 3461.502686 67.0541 373.602997 69.069946 486.426208 79.053688 360.546875 81.069855 1814.881836 91.0541 197.246719 92.050179 120.282692 93.070122 279.115967 95.085175 501.929077 97.101456 1672.183716 105.07074 219.240341 106.029465 111.278992 107.085617 130.73848 108.045044 118.565376 108.082596 113.784538 114.979469 35.823193 121.101288 332.069916 130.062943 261.74118 131.088226 149.604034 132.091339 67.282692 133.098984 190.848068 134.058945 49.420845 136.039017 1035.055786 148.073029 185.794617 155.027878 2934.316895 190.121124 61.646381 203.691406 97.342522 204.101944 51378.039062 204.118408 325.19696 205.193771 22.911596 205.976807 23.851767 206.117447 1187.187988 222.112244 2893.826172 222.126205 71.678658 299.961029 16.21916 300.121918 65.05983 300.19577 94600.21875 300.216064 2737.220703 300.315521 16.826891 300.700745 84.600334 301.441864 34.759663 301.549774 56.9963 301.587952 34.236637 301.78009 17.349916 301.933655 21.325041 302.304932 12.826891 302.366974 19.890419 302.795593 43.219162 302.947784 38.151932 318.206268 1238.476929 318.225525 143.105881 358.121674 680.453735 376.133484 1372.214722 454.215881 2070.259766 472.226776 11692.597656 473.020081 39.282688 END IONS BEGIN IONS TITLE=CCMSLIB00016268132 PEPMASS=494.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NVJ8QDQ4QW [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCc1csc(NC(=O)c2cc3c(CCCCCC3)n(CC3CCCCC3)c2=O)n1 INCHI=InChI=1S/C25H33N3O4S/c29-22(30)13-12-19-16-33-25(26-19)27-23(31)20-14-18-10-6-1-2-7-11-21(18)28(24(20)32)15-17-8-4-3-5-9-17/h14,16-17H,1-13,15H2,(H,29,30)(H,26,27,31) INCHIAUX=SYBONVBDFTYUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268132 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268132 SCANS=4225 40.625084 10.785829 205.50087 12.924697 226.085541 56.814323 477.201019 19.234606 494.209381 4158.506348 494.239868 126.683586 495.1763 52.67178 495.509094 17.190121 495.813354 25.954298 END IONS BEGIN IONS TITLE=CCMSLIB00016268133 PEPMASS=306.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amiprilose [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21 INCHI=InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3 INCHIAUX=YXBQLONCIPUQKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268133 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268133 SCANS=4226 29.641438 41.239517 39.021477 143.363693 41.037777 85.834724 42.032467 327.175659 43.015785 157.347504 43.021538 42.856583 43.046333 24.258438 44.047722 359.960724 45.031685 69.936623 46.06366 164.661911 53.037453 82.070915 55.017036 135.323761 56.04813 354.161621 57.032146 316.715332 58.063801 17709.207031 58.072727 115.329605 58.080299 20.480064 58.285553 10.916504 58.324226 22.988907 58.526974 13.020427 59.047482 511.816132 59.059589 72.659103 61.027702 179.432755 68.995781 47.378456 69.032227 485.334473 71.011818 209.545593 71.048225 103.146004 71.071762 930.00647 73.026855 69.673607 79.0532 119.15889 81.03186 245.28212 83.047737 152.400177 84.080338 370.501678 84.08783 39.172668 85.027695 2290.116943 86.095718 9200.65625 86.104584 155.774887 87.043526 43.057041 87.090553 24.513533 94.643135 29.395876 95.048172 980.237122 97.027664 724.705078 97.06469 76.016373 99.044075 145.060623 102.09008 55.508163 104.106331 5295.84375 104.12027 45.219589 107.047623 63.49575 109.028549 258.292175 115.040146 47.449215 121.064056 160.064529 125.059502 751.406555 127.038658 175.24324 143.069672 137.343674 145.049622 50.176212 149.059494 20.719398 167.069717 191.490479 170.114456 42.070534 230.139801 55.295414 231.143188 15.208757 248.070236 23.753023 248.149063 8188.347656 248.158524 23.179577 248.167709 71.561157 249.173553 25.009256 249.499924 16.470949 250.146362 39.57235 288.182159 35.655674 306.190125 751.811584 307.190369 27.773279 END IONS BEGIN IONS TITLE=CCMSLIB00016268134 PEPMASS=313.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfaclomide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1 INCHI=InChI=1S/C12H13ClN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17) INCHIAUX=JQBLWVSZNZIWFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268134 SCANS=4227 39.021393 269.775879 41.023499 100.178322 42.031998 2062.922363 60.983021 132.706818 62.99823 142.410416 65.027763 36.4715 65.037727 14481.165039 65.046333 263.202423 65.051491 95.289955 66.033455 285.449768 75.994026 4017.425049 76.002319 42.574318 77.99147 176.449768 80.048622 4214.810547 87.994102 250.857819 92.048836 39425.242188 92.982353 12.734137 93.561485 24.404818 99.994896 942.136047 108.043747 25460.460938 108.055908 399.79895 115.005348 538.554932 117.021255 12515.755859 117.032524 83.661865 119.018028 393.935669 120.055626 228.543777 121.062424 141.284363 123.079582 785.873657 141.021347 2019.491821 156.01149 5980.790527 156.031952 733.374817 156.039093 186.327042 157.974091 18.0755 157.99382 51.102818 158.048126 103806.304688 158.063095 1094.950439 158.129669 10.531727 158.413605 192.065826 158.421585 150.473862 158.974136 31.003227 158.991959 15.785545 159.239288 38.948589 159.468964 37.392773 160.044891 5190.032715 160.405655 36.416862 219.994339 2558.955811 221.991211 260.787903 238.006821 201.918045 313.05307 302.534088 END IONS BEGIN IONS TITLE=CCMSLIB00016268135 PEPMASS=278.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pargolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCOc1ccccc1OCC(O)CNC(C)(C)C INCHI=InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3 INCHIAUX=UFNAECVCKNHAKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268135 SCANS=4228 37.006355 129.451859 38.015644 164.359009 39.021179 1139.299438 41.036808 2673.138672 41.042408 176.698029 43.016609 159.362701 44.04789 803.257874 45.032467 91.638931 49.224648 78.574242 51.021671 201.944687 53.037457 187.001694 55.016403 784.382202 56.048183 31555.130859 56.057003 330.557617 56.265862 21.630682 56.38942 58.321232 57.032654 965.013367 57.05648 393.651489 57.068687 20632.337891 57.076958 159.046097 57.583065 24.309376 57.683224 26.933321 58.063747 1218.234375 60.043148 1044.915527 63.022625 171.685638 65.037842 696.512512 67.053024 171.236389 68.047356 115.980095 69.031868 335.328857 70.064476 94.864632 71.07296 117.950981 74.048141 55.630398 74.059158 27431.902344 74.069771 109.465378 74.589485 25.043882 75.055733 153.625504 75.066483 518.229065 76.988708 10.760155 77.037804 15269.983398 77.048721 160.077454 79.053406 2091.366211 80.024765 110.693214 81.032982 641.112976 86.095703 1991.765137 89.037872 119.668388 90.042389 51.248745 90.054787 173.582581 91.053665 7071.888672 91.059013 67.861343 91.064461 155.170792 92.070389 846.493591 94.041023 237.882172 94.064835 183.303207 95.048676 801.44043 96.08149 83.153328 102.046135 1300.825928 103.053665 21638.292969 103.062317 200.588684 103.067307 152.016129 103.548157 21.317884 103.591728 17.885139 105.033058 1189.958862 105.044235 360.901794 105.069771 4408.297363 107.048996 905.376587 108.020134 111.745552 109.027527 610.529724 110.035858 14402.583984 114.092178 94.704903 115.05397 3227.878174 115.062576 125.658279 115.10009 36.858837 116.074242 43.455002 117.056053 22.336027 117.069145 833.902466 118.041519 270.107178 119.048653 2045.265869 119.085213 74.631577 121.028137 8901.650391 121.054031 60.912331 121.064545 1974.579712 122.045448 49.645737 122.056877 138.638535 124.053192 518.150696 127.054153 814.178101 128.062225 1735.705444 129.069199 1893.681152 130.041306 260.480957 130.123962 172.106354 131.048904 18830.884766 131.062119 41.916542 131.08522 408.869446 131.098892 60.84528 131.784943 25.760239 133.06459 2320.76709 135.045013 151.989792 136.052246 1636.218384 137.059509 87.447083 139.062775 2077.383789 141.070221 946.849609 143.04985 135.901306 144.056473 925.279175 145.064514 1390.60791 146.058456 119.288307 147.043976 4013.554688 147.054001 214.288223 147.082596 125.941849 148.051895 5827.212402 155.060562 87.724045 156.08287 68.163696 157.065109 1127.960693 159.045486 797.233643 159.080597 1412.011719 160.077698 165.330963 161.059677 1211.661133 165.078445 802.46582 167.064453 74.079308 169.065063 245.989746 172.053665 127.292015 175.076691 144.607315 175.093933 26.067123 183.08905 18585.421875 187.075882 498.649719 204.102188 270.765045 222.112396 5942.729492 239.151535 96.139816 278.177063 201.968872 END IONS BEGIN IONS TITLE=CCMSLIB00016268136 PEPMASS=310.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7275972 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(C)C(O)(c1ccccc1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H23N3O/c1-13(2)20-14(3)19(23,15-9-5-4-6-10-15)18-21-16-11-7-8-12-17(16)22-18/h4-14,20,23H,1-3H3,(H,21,22) INCHIAUX=PTFWIEPQFSAZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268136 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268136 SCANS=4229 34.309917 59.726871 37.006107 54.770401 39.022846 226.324677 41.036839 691.325439 42.033054 121.333603 43.052601 1297.659302 43.056137 244.028107 44.034885 101.349815 44.048012 19369.546875 44.052441 195.566757 44.110065 18.036766 44.240093 16.64184 44.69466 10.609941 45.045017 64.406754 77.037407 118.995354 79.053719 743.407837 86.001633 72.148491 86.09581 41989.960938 86.106926 320.155518 86.815193 45.399883 87.093895 343.879272 87.173286 20.027267 92.050209 111.368607 105.068123 175.039322 117.056946 213.174255 119.060074 1258.664307 129.043945 269.725189 132.080994 514.339905 174.125687 114.25985 179.074539 208.045792 180.080154 300.959534 192.139099 202.034424 205.07547 73.407745 206.069504 55.941265 206.083725 2397.502441 207.071045 38.686089 207.079895 99.765099 207.091736 37025.4375 207.108536 310.993622 207.114502 71.489334 207.125397 15.222465 207.282288 24.632433 207.574081 42.670151 208.007751 19.912655 208.205887 21.899929 208.270615 15.479386 225.10202 4313.865234 226.050537 10.272289 237.042435 18.398188 360.51947 36.439384 END IONS BEGIN IONS TITLE=CCMSLIB00016268137 PEPMASS=290.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butaverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)CC(c1ccccc1)N1CCCCC1 INCHI=InChI=1S/C18H27NO2/c1-2-3-14-21-18(20)15-17(16-10-6-4-7-11-16)19-12-8-5-9-13-19/h4,6-7,10-11,17H,2-3,5,8-9,12-15H2,1H3 INCHIAUX=WQDZHQZKJMNOAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268137 SCANS=4230 37.005348 208.227325 39.021179 987.891357 39.027786 13.783977 41.036995 1800.854736 41.365566 22.727484 44.178066 49.416874 45.442867 19.649656 55.054081 87.458992 56.048092 225.103836 57.068588 4539.301758 65.038345 101.432144 67.052048 44.431614 69.068832 1083.998047 77.037849 1290.637085 77.044655 18.2929 79.053207 14645.137695 79.059952 118.670212 79.06649 19.93713 79.114517 19.461185 79.311203 10.97897 79.618591 12.146849 79.809814 18.18 84.080025 789.415222 86.095695 14001.724609 86.105362 134.48436 86.779846 13.850864 86.939644 20.103718 87.091942 34.819504 91.053307 2419.995361 91.060661 44.534115 93.068451 25.711411 95.049179 100.022263 103.053535 470.484924 105.043488 30.477325 105.069023 4158.777344 106.064682 180.849884 106.908554 16.023766 107.028343 37.34264 107.048454 20372.458984 107.057915 89.678619 107.688332 21.787287 118.064674 44.565777 133.064026 54.261105 145.099167 30.494627 163.111343 4767.301758 174.12767 3056.3396 290.210602 329.843201 END IONS BEGIN IONS TITLE=CCMSLIB00016268138 PEPMASS=484.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ROPITOIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1 INCHI=InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35) INCHIAUX=QAKVGHCHHKKDBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268138 SCANS=4231 22.47538 11.0 56.012844 102.0 77.037971 72.0 84.079193 109.0 85.932724 184.0 91.053802 692.32959 92.064613 98.0 94.063721 168.0 96.079948 63.0 104.048737 1038.0 105.033058 58.0 109.06456 110.0 118.065895 161.0 119.085213 73.0 121.064461 1970.017334 130.065109 94.0 132.043365 233.0 135.044632 291.0 146.060349 112.0 149.094009 95.0 162.055771 157.0 164.073486 58.0 164.859024 75.0 174.129074 50.0 176.091034 11.0 187.082565 116.0 193.087021 64.0 212.101807 55.886005 212.108932 96.113991 212.111832 80.0 215.090118 85.0 220.108261 84.0 224.106628 2156.105469 238.069275 90.0 238.084854 923.0 238.125015 32.0 239.112442 11.0 239.433136 13.0 245.164719 1289.024048 248.638336 11.0 249.114059 60.0 252.105118 80.0 267.117065 243.0 268.104248 93.0 280.132111 2547.0 280.153778 13.0 292.597107 11.0 294.847382 11.0 295.025391 109.0 295.142456 6023.039551 295.184601 112.0 296.173035 83.0 298.719238 50.0 322.966095 47.0 323.047943 89.0 323.095947 62.0 323.138672 5134.0 323.242767 79.0 324.115906 13.0 324.630707 11.0 324.99585 64.0 325.783478 26.0 325.845825 34.0 326.88147 48.0 400.838715 120.0 441.259979 81.0 453.120117 60.0 469.221405 50.0 484.175446 55.0 484.259735 7365.515625 484.284149 254.0 486.438263 22.0 486.947601 53.0 487.214508 36.0 487.256134 92.0 488.570953 47.0 494.644165 21.0 739.754639 11.0 807.163635 11.0 905.100952 11.0 909.358582 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268139 PEPMASS=521.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL157149 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31) INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268139 SCANS=4232 42.032692 463.055206 69.043671 24375.179688 69.052917 493.141083 77.037964 1042.679321 90.045654 490.673859 91.054085 97183.054688 91.16581 10.724572 91.971703 77.886665 93.069046 2410.44043 103.053581 10405.327148 104.051682 813.656006 104.061523 11769.342773 104.07 338.806061 110.998276 363.885681 117.057167 5970.159668 118.06456 42885.457031 118.078285 574.236328 120.080299 35190.304688 125.015152 2133.656494 128.049362 5601.816406 130.065445 1308.470703 132.079208 765.607361 138.01033 6878.533203 142.064148 821.970581 143.029922 1228.361572 143.060089 3477.126709 144.067673 9561.560547 144.978745 43.611237 145.025848 41347.578125 145.040543 379.044647 146.040939 233.252182 152.013382 8164.662598 154.022781 347.061707 159.092194 12714.438477 163.035904 6265.109863 165.020691 3551.597168 173.031921 30087.378906 180.043594 15.475622 181.035172 477.155212 192.995117 41.947044 193.088715 41476.824219 193.104584 312.233124 201.046768 3788.916016 208.988297 13335.158203 227.050766 1366.48938 227.064163 714.246399 227.955109 31.611237 228.057678 60657.542969 240.048401 197.659988 240.057953 1923.317749 255.066772 2294.922119 256.076569 27654.835938 256.097656 367.078674 257.066162 199.70874 257.084534 150403.671875 257.104401 6595.955566 257.75235 38.913143 258.073578 3270.629883 259.098206 18.415241 266.027802 88.879234 269.08783 487.338074 281.072144 12388.264648 296.095947 7222.486328 312.113556 129.391983 353.055756 2320.907715 519.319519 68.449142 521.10321 10175.955078 523.101379 2936.0979 END IONS BEGIN IONS TITLE=CCMSLIB00016268140 PEPMASS=310.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10654942 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1c(OC)cc(Cl)c(C#N)c1 INCHI=InChI=1S/C15H20ClN3O2/c1-4-19(5-2)7-6-18-15(20)12-8-11(10-17)13(16)9-14(12)21-3/h8-9H,4-7H2,1-3H3,(H,18,20) INCHIAUX=JEMKCYHUYUPGFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268140 SCANS=4233 43.015915 134.342972 44.047928 1171.021973 44.051201 70.625122 45.020813 55.96611 45.032043 2272.800537 46.063694 177.556961 51.021145 266.829803 58.064381 148.427139 62.962891 83.243065 70.063789 54.847076 72.079353 1811.076294 74.09568 2205.149658 74.102936 80.171509 75.022133 274.262939 78.033096 89.211113 86.09568 351.51889 88.017403 640.548462 92.048592 92.512726 97.9785 133.399155 99.975342 97.658272 100.01828 815.471863 100.111755 3031.862549 102.033241 4579.170898 102.040108 104.931038 109.526253 68.92569 111.001816 145.307312 113.003059 97.927101 118.028648 143.145279 120.044853 592.922729 122.98587 764.467407 122.996887 113.569183 126.009674 56.265091 129.044144 188.428619 130.027939 942.872681 130.039566 3277.930664 130.053604 170.972351 135.994659 1497.986084 138.010086 2930.518311 138.995316 187.863556 139.007065 166.404999 140.007919 216.319016 149.997635 568.542236 150.010437 151.424866 150.969681 90.344673 150.981766 19676.529297 151.97818 85.29467 152.97879 682.740906 154.004959 446.818146 158.047195 539.24939 159.030167 40.277569 163.988892 540.652405 164.00087 2624.356201 166.005234 6835.710449 166.024094 16.177151 168.002289 352.512177 177.992477 1458.332886 178.977005 1882.83252 180.973068 116.240929 184.016052 766.889648 192.009125 144.406555 193.016724 12244.009766 193.034058 42.28323 193.63739 45.266575 193.787964 55.725338 193.968506 37.181789 193.982254 38.46822 193.988098 133.247482 194.000427 62454.171875 194.1987 14.95379 194.405273 48.968906 194.414032 21.587322 194.717133 23.52198 194.737076 11.83801 195.013779 251.171127 195.227509 36.569496 195.574066 36.669788 195.997223 3816.800049 196.160507 27.076088 196.98584 311.497192 222.019348 4510.762695 222.085007 33.113056 236.939697 49.307369 236.972763 35.56583 236.988342 28.657591 237.023819 242.041809 237.04306 102471.296875 237.061874 1881.641235 237.169708 23.448988 237.288528 34.619331 237.49028 58.036869 237.500504 137.06604 237.952957 30.257879 237.9832 68.746902 237.994385 28.824955 238.024002 15.710135 238.034912 212.44249 238.151672 14.622829 238.178604 21.074898 238.212936 14.355062 238.245422 19.73686 238.624313 19.419157 238.644806 10.839772 239.199615 13.387516 239.222824 27.548948 239.303024 15.101708 239.732437 19.568737 239.795105 16.357826 241.408417 16.504297 251.306625 16.00341 310.130585 263.738403 END IONS BEGIN IONS TITLE=CCMSLIB00016268141 PEPMASS=443.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1155419-89-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O INCHI=InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31) INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268141 SCANS=4234 57.068863 434.68515 77.03756 484.755371 105.044052 113.601784 117.068237 100.162926 118.064415 3486.788086 118.074265 71.465912 128.049576 124.926102 128.057114 47.788734 129.058243 118.260262 130.064041 212.371307 143.071457 239.380646 144.080261 9063.236328 144.092087 126.521156 157.054688 247.616394 171.067032 117.664375 171.918533 42.654823 172.063843 99.366585 172.075409 62279.136719 172.091415 373.404633 172.856995 26.73012 172.899384 15.13223 173.070114 121.526894 173.132492 32.81551 173.154709 27.158859 174.902786 17.435165 174.963028 38.533886 176.803589 27.82259 184.07515 425.485992 184.087784 38.389637 185.084564 89.586014 198.091156 825.895081 208.072632 188.771362 208.081451 46.387802 209.08197 180.119553 222.090027 187.561081 223.098862 1418.200684 293.108582 35.347542 295.085968 94.935287 295.124481 162.729736 297.1008 176.026382 299.122345 61.647888 300.123962 731.385193 309.103424 37.707554 310.110229 1079.858521 313.132904 6449.106934 313.152863 30.954191 315.148956 14274.829102 316.519562 22.259287 324.125427 588.23584 325.13327 16901.951172 325.151642 117.570107 326.151093 146.744308 326.158844 56.758915 343.143433 5348.885254 344.15567 153.316818 369.12149 156.386902 399.206482 10054.890625 399.243958 30.761774 402.030487 17.294703 444.201172 31.512501 END IONS BEGIN IONS TITLE=CCMSLIB00016268142 PEPMASS=327.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bunaftine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCN(CC)CC)C(=O)c1cccc2ccccc12 INCHI=InChI=1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3 INCHIAUX=WWGZXRYELYWJBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268142 SCANS=4235 38.012478 82.650955 39.02153 624.289673 41.036751 875.873718 44.048073 153.365814 45.031773 92.181625 57.068901 1328.544189 57.069939 134.479584 72.080078 245.455688 100.111763 919.39978 117.07045 79.157158 127.053864 9926.960938 127.064743 225.053024 141.068542 249.334579 141.081009 55.548927 145.064468 2520.97168 146.559891 20.580551 153.072708 29.579494 154.065216 3510.389404 154.079407 66.956924 154.943954 33.49913 155.049011 22274.199219 155.886566 16.205349 198.079178 168.165237 198.090988 18960.660156 198.107193 119.709747 198.117004 19.443428 198.882156 31.23642 210.128189 73.809303 211.113022 146.587143 253.950027 42.610111 254.140091 35.882778 254.154037 44655.875 254.171844 203.180725 254.298401 23.092403 254.536453 15.00399 254.616974 30.790661 254.627594 39.371212 255.028748 30.779964 255.062668 15.397938 255.087753 14.549313 255.113937 70.501862 255.579514 21.898441 255.660263 14.302582 255.669907 14.080048 256.468933 18.05191 END IONS BEGIN IONS TITLE=CCMSLIB00016268143 PEPMASS=557.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL142979 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2ccccc2C(=O)O)c(C)n1 INCHI=InChI=1S/C31H30N6O3/c1-3-4-13-28-27(30(38)37(20(2)32-28)19-23-9-5-6-11-25(23)31(39)40)18-21-14-16-22(17-15-21)24-10-7-8-12-26(24)29-33-35-36-34-29/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,39,40)(H,33,34,35,36) INCHIAUX=ZGAFRHMPMVKTNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268143 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268143 SCANS=4236 514.208984 661.614197 529.222778 3778.084229 529.255615 79.682983 END IONS BEGIN IONS TITLE=CCMSLIB00016268144 PEPMASS=535.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL142979 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2ccccc2C(=O)O)c(C)n1 INCHI=InChI=1S/C31H30N6O3/c1-3-4-13-28-27(30(38)37(20(2)32-28)19-23-9-5-6-11-25(23)31(39)40)18-21-14-16-22(17-15-21)24-10-7-8-12-26(24)29-33-35-36-34-29/h5-12,14-17H,3-4,13,18-19H2,1-2H3,(H,39,40)(H,33,34,35,36) INCHIAUX=ZGAFRHMPMVKTNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268144 SCANS=4237 42.032043 1090.653198 55.016308 5434.362793 55.053051 845.130005 57.067917 325.222198 58.063931 291.59082 59.058929 503.544281 67.053154 1957.598389 68.048851 387.18634 69.056618 525.848206 69.069069 297.56839 77.037704 6420.080566 79.053406 11549.010742 80.048393 391.236237 81.06913 389.396362 82.064247 2879.245361 83.048347 435.253937 84.079659 9224.675781 85.038834 1109.214355 91.053787 3595.174316 93.069221 7120.022461 94.064346 755.456482 95.048622 327.816284 95.05822 284.126709 95.072617 2263.486328 95.08503 5827.943848 96.042747 1133.756836 105.034691 301.877838 106.065331 496.590729 107.048409 3917.17749 108.080345 1630.104248 109.075615 2815.062744 110.095734 24937.884766 110.107643 283.271484 111.054214 677.189392 116.049263 1017.229675 118.041191 255.927963 118.06424 516.18811 119.048759 878.081299 120.080086 448.517181 121.064735 3132.626709 123.054581 592.041443 124.061493 238.131592 125.070183 279.194122 132.04451 1037.927246 132.08252 294.138367 133.028656 2853.130127 134.059784 6717.23584 134.067856 211.524948 134.095673 1322.571533 135.043961 141812.671875 135.381561 314.546143 136.054825 337.999023 136.075363 2075.412598 136.111694 363.518646 137.080154 234.429672 138.078552 25728.820312 138.091324 42518.605469 138.104614 211.249863 146.059097 422.944855 149.069656 2489.035645 151.086929 427.138184 151.122528 2987.456787 158.059448 1602.986816 160.039658 1590.031128 162.092087 1237.378052 163.086151 227.705688 164.094116 1363.054199 165.067642 556.367554 166.077026 597.048462 175.087784 648.093811 176.071396 365.007446 177.103775 1172.269409 178.065384 3489.446533 179.118088 209161.46875 179.134338 6788.009277 179.234482 270.979309 179.506149 272.360138 179.51387 393.011932 180.081055 2240.074463 180.101166 1296.988647 180.111679 242.479416 186.05571 249.687607 192.081085 2219.528564 195.091431 32348.427734 195.106033 341.255707 196.076569 672.015259 201.066727 649.907471 204.079163 381.673279 206.085083 236.781677 206.095078 228.396622 207.091873 10365.050781 208.074799 340.983978 220.101776 221.857986 220.11232 661.513123 225.102112 2673.949707 238.108521 480.464447 240.093353 228.203171 241.095886 215.394791 245.107193 538.046875 253.096771 395.858368 253.132858 304.562561 254.103882 688.274597 254.11824 1360.510498 267.150208 1969.412964 270.128693 660.415405 271.144196 1556.711304 273.098877 282.774048 287.154785 2754.559082 288.137085 218.004654 295.114044 459.295044 295.144043 13658.947266 298.108276 519.610107 298.122223 757.412537 304.18222 346.480804 306.091583 276.792419 310.106262 544.198853 311.118011 14231.126953 313.114319 213.940063 313.154938 6340.708984 314.168182 295.871246 315.123352 328.30542 315.135986 284.092255 315.14975 5361.018066 316.129883 264.244171 323.119049 3265.098389 328.143097 345.170593 329.127594 1631.827148 329.140778 1124.194946 343.154755 606.508484 343.178223 283.697571 356.176544 6437.172852 358.191254 5765.480469 373.202606 66479.515625 373.225159 1287.758179 414.13739 1141.491943 418.16983 347.826447 430.155731 835.205139 431.162476 1062.042114 444.170654 799.716064 445.240967 330.189941 448.202454 2489.757568 461.234131 269.368622 462.238617 216.121048 471.218475 428.049103 472.200806 553.321167 472.217773 321.472778 473.210297 1275.992432 489.228943 25519.240234 490.21106 427.417267 507.23941 3596.828857 END IONS BEGIN IONS TITLE=CCMSLIB00016268145 PEPMASS=547.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tbc3342 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2 INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32) INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268145 SCANS=4238 312.084106 543.209412 355.078064 198.775269 355.09137 3369.274658 355.106506 46.719662 357.082214 58.983315 547.134644 267.563721 END IONS BEGIN IONS TITLE=CCMSLIB00016268146 PEPMASS=525.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tbc3342 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2 INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32) INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268146 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268146 SCANS=4239 43.016945 59.748047 57.056713 123.587151 65.03775 1457.2146 73.009972 5939.358887 88.038872 1849.957642 91.053894 106169.15625 91.059547 141.7005 91.856506 34.142994 91.920258 12.576598 93.032806 10387.974609 95.049255 549.066101 99.055313 506.742798 105.069901 513.415466 115.05397 2364.074219 116.061829 6409.036621 117.069565 20214.5 123.026344 10013.547852 123.043861 9879.75 129.069641 6959.232422 133.043121 2083.997314 135.112732 14.837682 137.041748 2507.056152 137.060013 102.8825 147.035568 85.244026 149.041794 37854.046875 149.056213 842.882202 149.736984 28.992659 150.05484 5038.568359 151.038986 74925.859375 154.997726 312.216278 163.057449 31507.298828 163.075302 196.875336 165.053711 393.956177 181.010391 91.936089 193.049835 22339.066406 195.028366 307.860565 197.116959 72.346565 209.073715 2193.566895 213.073441 150.426727 223.090439 1803.292603 273.075775 3109.306885 290.103363 249.822891 316.082275 1467.306152 465.245911 60.743515 END IONS BEGIN IONS TITLE=CCMSLIB00016268147 PEPMASS=588.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Retaspimycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNc1c(O)cc2NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C(O)C(OC)CC(C)Cc1c2O INCHI=InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38) INCHIAUX=OAKGNIRUXAZDQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268147 SCANS=4240 55.060707 43.267239 69.07328 36.668221 79.055817 139.462082 81.072227 37.928333 93.071205 197.48056 94.079239 383.779114 96.044174 103.805763 96.05867 89.750244 105.069397 40.716099 107.086433 68.811165 108.080956 46.575047 117.070045 80.515945 131.084 82.17852 138.053879 56.212452 145.06546 35.109566 145.099182 205.648056 147.087219 18.61651 151.048691 43.532131 152.058167 88.818314 159.081543 161.497375 159.107971 57.849377 159.117401 344.515564 172.089798 127.498886 174.140778 32.051365 176.068665 46.000866 187.113205 143.346634 188.11615 185.644318 201.113358 37.753246 202.120529 206.607346 203.131912 42.573204 205.099792 32.647491 207.112518 11.679634 219.136597 63.423225 231.119293 30.792341 232.135178 26.08773 249.129578 51.31773 252.124786 63.874382 257.129669 48.523308 258.102539 37.052433 259.10965 65.883919 259.144196 61.072021 268.094299 30.548311 268.138489 38.805328 273.125244 81.38475 285.122162 29.794498 298.130646 29.839237 311.138672 34.643291 315.132507 25.382839 317.144897 76.573158 322.142853 35.024567 346.156921 31.584127 350.164276 21.968596 357.183807 50.98856 369.18042 18.044643 388.190918 35.894089 393.222046 78.78125 403.205566 49.706398 404.208374 155.443054 406.201477 43.847572 421.210419 82.419914 422.218842 46.48735 422.222198 218.465744 436.238403 86.675186 454.244202 360.204407 454.256744 64.081596 463.26297 88.273232 486.281281 34.908634 END IONS BEGIN IONS TITLE=CCMSLIB00016268148 PEPMASS=455.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-Desmethyl ruboxistaurin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCC1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C27H26N4O3/c1-28-14-17-10-11-30-15-20(18-6-2-4-8-22(18)30)24-25(27(33)29-26(24)32)21-16-31(12-13-34-17)23-9-5-3-7-19(21)23/h2-9,15-17,28H,10-14H2,1H3,(H,29,32,33) INCHIAUX=ZEYTZKVCOZMUKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268148 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268148 SCANS=4241 42.044144 984.157288 44.05896 204.808823 67.046158 303.558319 82.067032 3322.771973 82.078529 85.882675 84.074081 55.906784 84.082367 7488.362305 84.095856 98.406761 100.073853 85.231224 102.091988 105.104416 106.06604 115.91861 118.061127 17.908703 118.065788 322.82373 120.080345 120.350845 123.007126 11.703945 130.064468 335.877014 144.081161 117.854271 154.065674 67.382446 158.097458 29.170456 192.080627 72.526253 194.05809 60.231846 209.078659 13.103997 234.088486 35.768219 237.065292 39.304874 239.083221 79.056625 251.078934 124.643341 275.083282 43.132984 283.126587 51.414944 289.096558 717.179993 307.121735 133.428528 323.11618 38.36512 327.152649 55.374977 329.114746 37.925755 335.143158 18.651043 335.152496 32.39484 335.157257 119.975159 337.09491 24.318037 337.137024 129.979141 338.092346 42.799896 339.098053 65.953064 339.148773 82.389816 341.11792 24.166126 341.131622 152.046555 341.16153 138.130219 352.114319 104.422646 353.165161 396.948456 354.127106 82.248871 354.135651 52.757118 356.144714 73.385704 363.149811 122.042953 365.115631 109.464378 366.118988 246.740158 366.12439 15.962558 368.139038 89.440071 369.159302 17.213278 370.155792 35.661667 372.134094 136.668655 376.142181 51.102051 378.122406 249.766632 379.137146 17.157524 379.147552 86.787086 380.138641 627.547607 381.126129 23.554424 381.156799 49.394493 382.116943 118.370132 383.155853 63.013577 384.133148 1344.383301 384.141022 17.712147 385.145203 11.976152 394.156464 42.836895 395.137238 77.536438 397.17746 19.174582 398.149719 2898.962158 399.16153 17.976189 406.147766 34.684174 406.153717 451.098511 407.138214 115.958527 412.165649 1900.020874 412.183319 11.610352 424.164978 2119.745117 437.193878 42.39204 438.181213 127.920746 455.208191 6298.056641 455.2341 53.342247 END IONS BEGIN IONS TITLE=CCMSLIB00016268149 PEPMASS=361.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160780 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3 INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268149 SCANS=4242 41.049473 65.347801 44.058975 86.483162 58.0709 43.897362 69.073204 294.563385 86.098724 1405.889771 164.010941 69.156418 170.072311 84.246933 177.033981 1073.554077 179.030243 252.65213 180.023193 60.845222 198.065201 73.360374 205.027283 247.578125 205.040573 1877.390381 207.038696 215.239349 220.052414 303.101318 233.033432 539.582642 233.040771 19.945637 235.030502 85.350922 248.031052 109.950066 248.058014 18864.611328 248.08168 35.563354 249.156845 24.76701 249.353821 16.266497 249.401428 36.156517 250.055542 2879.858154 END IONS BEGIN IONS TITLE=CCMSLIB00016268150 PEPMASS=507.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=115931-65-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c2N(C(=O)CN3CCN(Cc4ccccc4)CC3)CC=C(c3cc(C(F)(F)F)ccc3)n2nc1 INCHI=InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2 INCHIAUX=KVRVFYBZHKPBDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268150 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268150 SCANS=4243 42.045116 63.164547 56.055065 161.954117 65.042679 100.031792 70.06852 323.171967 83.061821 214.19278 84.069969 1112.727783 91.040344 26.078329 91.055283 5802.507324 97.076797 590.289917 99.091995 446.30426 99.095985 37.879902 125.071198 89.340492 134.096085 66.726791 146.096573 123.879967 189.139145 768.119324 303.083344 173.153351 415.143646 176.714737 415.149902 206.598831 415.238403 12.964272 480.224091 39.434578 507.212463 760.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016268151 PEPMASS=439.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVE5688 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1 INCHI=InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28) INCHIAUX=NWQGDIBCFLDHDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268151 SCANS=4244 80.95063 99.740562 107.032852 97.791206 136.039368 246.651688 174.974991 2695.970947 174.98877 94.898712 176.97345 615.636108 192.002823 2588.79541 192.011581 118.348305 193.998749 390.931213 204.027176 263.975159 END IONS BEGIN IONS TITLE=CCMSLIB00016268152 PEPMASS=337.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nuvenzepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(C(=O)N2c3ccccc3NC(=O)c3c2nccc3)CC1 INCHI=InChI=1S/C19H20N4O2/c1-22-11-8-13(9-12-22)19(25)23-16-7-3-2-6-15(16)21-18(24)14-5-4-10-20-17(14)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,24) INCHIAUX=HPKYRXAEGNUARA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268152 SCANS=4245 39.033409 105.87458 41.049179 434.881653 42.044048 1445.609375 44.058758 1597.733154 53.045135 362.150452 55.016804 93.236465 55.023968 53.183662 55.060249 8018.335938 55.066833 69.139389 56.055244 457.130554 58.03421 192.845352 58.070347 1100.359375 65.04274 372.135315 67.057961 1776.754028 67.063484 55.343616 68.053017 362.034302 69.03714 1567.303955 69.072868 827.114929 70.060982 77.572617 70.068382 12720.260742 70.076477 165.334961 70.491814 32.45639 71.064819 57.017056 77.039513 194.361725 79.056366 446.896271 80.051338 584.762207 81.071312 605.262817 81.078156 108.691574 82.067093 2258.812988 83.051437 257.35318 84.047302 78.704636 84.084343 151.182632 91.055344 730.416016 92.049797 940.321777 93.058098 10488.268555 93.064377 158.775742 95.0495 945.263062 95.073616 368.108521 96.081604 2644.333984 98.060669 5819.276855 98.070473 103.040497 98.086136 177.792282 98.097046 33983.566406 98.108284 148.718369 98.746277 34.707176 98.919769 19.990915 99.112228 61.081585 100.22094 29.532576 106.065216 1929.349243 108.080948 23856.691406 108.094315 43.44743 109.091888 63.252045 110.060394 290.879395 111.068062 343.063873 126.074165 100.194244 126.091309 68363.304688 126.104568 327.516663 126.112511 72.21624 126.161308 31.861113 126.204361 18.691027 126.41674 23.534969 126.423546 14.928305 126.718872 20.122999 126.735558 16.508715 126.795158 52.590855 126.877823 33.692387 126.885139 14.965854 127.108627 58.023476 127.130898 17.03883 127.192703 40.089294 127.248825 26.55884 127.347031 25.152927 128.205276 36.181564 167.060089 139.304718 212.081482 2179.354736 288.113831 67.023308 335.154144 86.247757 337.166809 1303.510864 END IONS BEGIN IONS TITLE=CCMSLIB00016268153 PEPMASS=434.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lubeluzole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2cc(F)c(F)cc2)CC1 INCHI=InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3 INCHIAUX=OZFSWVOEXHGDES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268153 SCANS=4246 42.044567 244.287552 44.058182 436.908295 55.060047 1254.004761 56.055676 107.78215 70.06752 343.158539 84.082802 650.043213 98.097031 3266.04541 100.07547 683.470337 110.096275 170.204803 127.097984 209.612183 140.107208 104.424896 141.052704 203.546768 270.129944 3186.023438 434.170593 141.514023 END IONS BEGIN IONS TITLE=CCMSLIB00016268154 PEPMASS=569.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163648 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NCCN2CCCC2)cc(C(=O)C(C)(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1 INCHI=InChI=1S/C27H37BrN8O/c1-18-20(29-7-10-34-8-5-6-9-34)15-19(23(37)27(2,3)4)16-21(18)35-11-13-36(14-12-35)26-22-24(28)32-33-25(22)30-17-31-26/h15-17,29H,5-14H2,1-4H3,(H,30,31,32,33) INCHIAUX=KJCGYCVLJYQTSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268154 SCANS=4247 55.060081 112.645233 56.055412 162.842957 72.083984 105.631668 98.097191 5548.371094 239.990646 80.326332 571.238098 378.459351 END IONS BEGIN IONS TITLE=CCMSLIB00016268155 PEPMASS=529.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FCE 28654 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1 INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31) INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268155 SCANS=4248 137.058731 30.809113 143.107178 324.309082 200.03212 17.649443 243.119476 193.056335 254.015549 25.333511 254.02211 11.036057 345.206635 110.864113 449.240662 11.312881 450.247589 12.992178 457.143219 28.003716 457.149506 111.81115 457.157806 15.957766 529.202759 39.083084 529.209656 255.417374 529.215393 13.575485 530.194275 13.195658 530.203125 10.044798 END IONS BEGIN IONS TITLE=CCMSLIB00016268156 PEPMASS=507.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FCE 28654 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1 INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31) INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268156 SCANS=4249 32.771057 11.0 82.416054 133.0 105.917076 104.0 107.048271 35.0 116.050591 624.0 116.0569 113.0 117.072586 141.0 134.058258 151.0 136.110382 211.0 178.160965 205.0 187.018692 65.0 188.139404 21.0 200.995331 79.0 214.024353 597.061707 215.009796 473.0 231.636383 73.0 232.037964 1620.0 292.594971 47.0 294.424683 25.0 435.170776 71.0 787.662659 11.0 1196.752319 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268157 PEPMASS=555.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=148927-60-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(N)CCS(C)(=O)=O)C3(C)C)CC1 INCHI=InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31) INCHIAUX=MWIASLNTAGRGGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268157 SCANS=4250 56.055241 9762.953125 56.063736 199.310547 56.076332 15.043586 56.491619 14.250343 56.634811 15.269276 56.818584 22.580484 57.05262 59.649601 77.043434 36.24514 79.056419 250.135529 81.060249 68.170387 81.072662 95.420639 83.061722 13.380755 93.070969 953.268799 95.086449 66.224854 96.080421 150.906311 107.086624 1094.289062 109.101295 1145.760376 117.066925 31.637835 124.119972 49.139191 133.1008 64.055061 134.096085 710.480652 135.092636 35.970364 135.116486 2349.752197 136.042419 4335.967773 136.050049 49.542068 136.055786 109.637383 138.039032 165.08168 146.097092 44.330948 152.142807 2873.321533 152.163818 22.91843 153.220459 19.078884 175.12326 92.146378 176.129745 386.112061 177.138214 3662.933838 177.14801 56.022846 180.13797 140.167343 181.063599 34.697353 190.159149 126.406387 191.047928 146.370087 207.080505 146.576523 216.106277 473.449036 217.08905 49.966953 244.101685 229.991409 270.154694 85.613243 299.14267 135.621033 315.161957 13.631092 315.174622 803.276245 315.195404 25.958193 316.172119 92.557556 375.200684 22.885157 375.21106 155.780792 392.235382 533.760559 475.272644 23.850183 555.268433 464.370972 557.257385 48.40926 558.276855 21.124773 END IONS BEGIN IONS TITLE=CCMSLIB00016268158 PEPMASS=546.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KRG-3332 free base [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C INCHI=InChI=1S/C30H41N3O5/c1-6-36-25-10-7-8-11-26(25)37-17-13-32-21(2)18-22-19-23-12-15-33(27(23)24(20-22)28(31)34)14-9-16-38-29(35)30(3,4)5/h7-8,10-12,15,19-21,32H,6,9,13-14,16-18H2,1-5H3,(H2,31,34) INCHIAUX=CTMYLDUPTAZFCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268158 SCANS=4251 408.228394 120.125206 444.243988 16.108707 546.295288 1013.822266 546.315674 44.427219 546.343445 26.073175 547.284546 131.07901 END IONS BEGIN IONS TITLE=CCMSLIB00016268159 PEPMASS=524.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KRG-3332 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C INCHI=InChI=1S/C30H41N3O5/c1-6-36-25-10-7-8-11-26(25)37-17-13-32-21(2)18-22-19-23-12-15-33(27(23)24(20-22)28(31)34)14-9-16-38-29(35)30(3,4)5/h7-8,10-12,15,19-21,32H,6,9,13-14,16-18H2,1-5H3,(H2,31,34) INCHIAUX=CTMYLDUPTAZFCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268159 SCANS=4252 41.049 78.846222 44.058498 96.016075 56.055573 20.023567 57.075466 7039.947266 57.084049 56.729229 70.068245 473.156036 85.066254 454.753235 128.106155 75.331528 129.070175 81.797241 130.064575 130.727188 137.060577 36.028515 142.066559 36.545212 143.106491 4572.805664 143.121841 44.436722 144.116257 15.465314 154.063553 106.820724 156.075851 49.658131 157.080688 57.512848 157.088318 682.684509 158.096664 162.562347 168.079147 99.38047 170.096756 766.905518 172.112305 168.270065 180.102341 36.686638 182.116776 101.910019 183.066116 93.194641 184.074997 335.205383 186.092636 88.532692 196.110703 142.058105 198.092941 103.222023 198.128113 603.852722 208.128281 43.387276 208.133377 670.53186 209.130371 17.572086 213.103058 696.561035 214.087845 448.685883 216.138519 495.791199 224.108429 351.107971 241.133728 967.174072 242.093262 51.279377 242.117233 6524.556641 242.132828 60.677254 259.14386 309.892212 285.1604 312.232697 300.196747 408.685242 315.164154 50.701813 315.171631 107.228638 326.167297 137.344604 326.174835 235.315018 343.188049 156.233536 343.20108 13929.272461 343.217255 29.274395 343.227142 21.688883 344.766052 11.052315 345.39624 27.7125 369.218994 63.495712 370.21814 15.143529 386.23938 17.097342 386.244812 343.309326 423.216217 14.364573 423.227661 441.526093 423.243164 21.429777 507.284637 62.851295 508.288055 61.098389 524.31311 1878.396118 525.296021 11.431083 END IONS BEGIN IONS TITLE=CCMSLIB00016268160 PEPMASS=532.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Implitapide Racemate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1 INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40) INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268160 SCANS=4253 39.034203 84.002808 41.049473 41.693958 55.060555 159.434219 65.042999 78.968994 67.058411 300.373444 77.041702 754.653809 79.056549 1789.458008 81.071175 573.877075 84.082466 34.834274 91.055275 1471.989624 91.066231 108.320473 93.071495 571.976746 95.087715 22.843975 103.054802 5195.365234 103.063202 126.633926 104.063011 70.872185 105.070625 4148.623047 105.083344 89.736298 105.090424 46.066242 106.066978 91.115295 107.049835 124.522675 115.05336 167.952789 117.070709 199.244598 118.065941 113.244896 120.080681 520.408936 121.064926 2821.546143 128.061295 244.490082 129.069809 1977.95105 130.065094 660.953125 131.049316 406.022919 131.085312 208.605621 133.064484 665.900696 136.076141 354.883759 136.085541 67.534302 138.091461 47.797714 141.06868 77.078163 143.085464 2218.390869 146.06102 86.086693 147.066956 900.376404 148.075546 620.712097 148.083801 66.209778 153.067505 52.64035 156.092026 33.873962 157.101715 124.032516 169.09996 62.164623 170.094589 74.742317 171.096985 24.301012 171.105362 84.510162 171.11702 4546.481934 171.12709 155.651459 172.19722 17.313086 181.100235 240.440262 195.116684 294.857605 196.09964 1792.807129 197.118271 12.924277 198.127548 387.266663 199.11232 104.671082 209.107605 3659.94458 209.123779 14.843326 210.104095 64.605026 216.138626 2976.077393 223.110947 104.513405 273.166077 80.780945 290.185577 29.825212 291.177307 47.038918 299.154755 2517.365723 300.147034 107.997063 300.654694 33.160015 318.184082 96.735382 336.196289 102.077179 367.146271 26.540955 367.158295 37.859779 367.200684 32.779636 367.216705 23208.679688 367.239716 164.183228 367.300812 18.426844 368.521851 49.371761 368.807312 35.173931 368.851562 15.499187 369.440002 12.618276 370.00473 14.016506 394.231476 134.139984 395.211548 3534.94165 412.238373 3686.670898 413.204407 47.274254 413.223175 443.448853 413.252228 25.227983 413.278839 46.617897 469.268188 48.262444 487.271393 101.015038 514.268005 35.973816 514.286804 174.81427 515.251343 25.333214 515.271606 1036.575684 532.297424 9427.181641 532.325623 73.12722 532.338623 13.730163 END IONS BEGIN IONS TITLE=CCMSLIB00016268161 PEPMASS=455.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163513 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(NC(=O)C(C)N)n1 INCHI=InChI=1S/C16H18N6O6S2/c1-6(17)11(23)20-16-18-7(5-30-16)9(21-28-2)12(24)19-10-13(25)22-8(15(26)27)3-4-29-14(10)22/h3,5-6,10,14H,4,17H2,1-2H3,(H,19,24)(H,26,27)(H,18,20,23) INCHIAUX=GWYBZYSQGNYUGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268161 SCANS=4254 41.425232 12.272313 44.049965 633.163391 71.988335 47.929199 74.005806 165.257462 99.000206 71.33049 99.986526 170.204147 101.999107 168.057861 113.997879 133.702637 125.004799 401.681305 125.015717 107.635605 126.003349 70.187096 126.012611 1325.723755 128.008224 91.598518 141.000488 143.014435 144.011017 165.991653 156.023361 124.897858 156.031403 81.380341 166.028961 99.293945 178.059052 50.770004 183.035522 262.357605 183.04599 41.129051 199.995483 295.73407 210.017639 86.171814 225.045486 176.068115 227.006012 1156.423706 227.059158 81.861702 237.007645 41.241169 237.973175 84.368912 241.036575 336.647888 257.017944 113.049255 258.024628 474.677551 281.054077 149.820175 283.032318 111.967735 285.011566 643.750305 296.083221 93.013535 298.039948 575.763977 298.047211 227.844452 328.052307 79.358131 384.042999 304.963715 END IONS BEGIN IONS TITLE=CCMSLIB00016268162 PEPMASS=313.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APC-104 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc2c(cc1)N=c1ccccc1=C(N1CCNCC1)N2 INCHI=InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 INCHIAUX=HESZUPIXRNZIOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268162 SCANS=4255 42.033775 218.321045 43.055336 93.364464 44.049053 196.621323 70.0653 1610.434814 71.059135 229.407074 77.039482 48.27623 90.033447 601.542786 99.00032 414.781281 123.994537 554.123291 126.009872 58.806591 164.048523 94.988663 165.055527 287.408966 172.099854 48.889786 191.058411 281.054718 192.068237 7044.894531 193.189651 19.351585 215.035309 50.021484 220.085403 59.048054 226.029785 255.637527 227.037308 4504.286133 227.055191 60.902279 229.053146 146.371536 235.109421 51.564537 244.064255 1070.713745 253.052597 1063.467285 268.065521 43.247196 270.079163 8309.12793 270.097046 65.58226 270.119446 38.590839 296.095245 2123.293945 313.107941 75.252861 313.121216 4838.438965 313.133179 213.348404 314.372772 13.837891 END IONS BEGIN IONS TITLE=CCMSLIB00016268163 PEPMASS=419.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2c(cc(S(=O)(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2)o1 INCHI=InChI=1S/C21H23FN2O4S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-29(26,27)18-5-6-19-20(14-18)28-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25) INCHIAUX=CLIRTQMEMDABPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268163 SCANS=4256 21.9312 34.346012 39.02404 82.679619 40.386459 38.260303 41.038567 74.326035 42.034149 417.756592 43.984879 73.851242 44.04982 1478.546021 44.058281 47.837162 51.962681 28.676823 55.05471 103.286247 56.049458 1145.119141 57.05682 55.455429 58.065037 1271.835083 67.053894 647.548645 68.049156 861.26825 68.976723 37.616829 69.057449 4575.063477 69.063004 106.705162 69.067238 40.587132 69.071152 43.485043 70.05954 48.893776 70.065262 6695.943848 70.069908 150.507324 70.074928 102.928574 71.078827 36.022831 72.080528 143.503265 78.034561 84.463707 81.073097 37.053612 82.065125 1029.446411 82.074509 28.197716 83.072418 101.956406 84.080803 2196.965332 84.091484 20.978287 86.466347 11.298384 89.196045 30.873323 95.073792 98.981796 96.080803 2329.137939 96.08947 16.864342 103.054268 89.250999 106.027336 146.998398 109.03302 33.362267 109.044464 10072.857422 109.055016 69.925896 109.061775 16.257814 109.807747 20.082855 110.096252 545.593872 110.19751 15.75431 115.055008 138.312485 120.01088 10.072248 123.059608 358.684692 128.06102 86.38559 129.070251 31.794172 133.045761 54.172779 133.061096 52.254585 134.023117 205.909546 134.62291 25.363276 135.05986 735.386719 135.854355 15.616459 137.076706 33.764214 143.085754 65.66568 144.087646 34.244682 146.050476 99.59816 147.060196 261.855865 147.079605 11.178017 148.068222 315.176544 150.0168 70.246643 162.029251 81.13427 163.090897 549.300903 163.127548 37.420162 175.089828 26.176226 181.991776 68.840195 191.109283 29.262199 192.117691 271.108398 193.117859 31.620487 193.12616 790.63739 197.985626 249.459534 206.112076 26.897194 206.124298 41.917004 206.133926 27007.589844 206.150818 110.82386 206.168427 23.998249 206.730453 12.27365 206.885757 21.670799 207.296448 11.975989 207.774231 10.015918 208.179031 13.121587 208.221924 13.29268 220.149216 7412.510254 220.160614 39.536469 220.168442 48.563297 221.162704 29.049755 236.143356 96.367439 238.158813 73.120049 255.037903 95.026871 374.778442 32.811451 417.113037 52.658054 417.132843 95.338623 419.087952 51.402069 419.143677 15299.897461 419.167145 180.597229 420.70343 10.171853 420.734558 11.928715 421.135498 20.535179 421.140442 362.921021 422.304932 16.729996 426.668304 26.196392 END IONS BEGIN IONS TITLE=CCMSLIB00016268164 PEPMASS=292.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(1S)-N-TERT-BUTYL-4,4-DIPHENYLCYCLOPENT-2-EN-1-AMINE [CCS=176.327]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1 INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3 INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268164 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268164 SCANS=4257 23.627947 21.125439 41.038567 60.302963 53.692204 53.292877 55.930817 43.387138 57.070198 778.922607 65.038681 2358.578857 65.093079 19.296408 74.096107 378.236511 77.039131 530.385803 77.049507 13.213668 90.970001 87.289207 91.004364 29.230295 91.041908 61.964108 91.053955 58155.335938 91.06572 668.645447 91.3312 69.898224 91.337685 54.592678 91.470413 28.525299 91.630875 36.114937 91.647301 12.123204 91.865356 23.945534 91.933052 23.7969 91.958748 23.573858 92.046417 28.659906 92.256874 14.828569 92.339668 10.024643 92.470207 15.820168 94.62281 11.780707 103.054077 2048.610352 115.053787 7351.769531 115.062294 90.023926 115.067581 59.398823 117.069717 3405.833984 128.062073 125.703369 141.069809 10380.654297 142.66626 11.341561 153.072266 47.058266 154.075577 74.308853 165.069443 102.554626 178.077927 1898.962524 178.089432 94.485008 189.06636 120.582993 190.075119 172.551804 191.084885 2268.184326 191.095963 47.962482 202.080414 308.726807 203.084473 1120.373291 204.093048 6210.413086 204.107071 46.223782 216.085541 69.181808 217.101471 615.339478 218.109711 324.892853 219.116592 11249.851562 219.135849 42.301914 220.006805 29.890079 220.148941 30.581387 END IONS BEGIN IONS TITLE=CCMSLIB00016268165 PEPMASS=564.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elacridar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2CN(CCc3ccc(NC(=O)c4c5[nH]c6c(OC)cccc6c(=O)c5ccc4)cc3)CCc2c1 INCHI=InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38) INCHIAUX=OSFCMRGOZNQUSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268165 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268165 SCANS=4258 120.080154 589.091553 121.061882 11.3089 150.066727 18.59193 164.081741 51.63039 165.090927 79.647865 167.0737 19.089766 177.089966 11.312697 179.106354 110.497047 179.111511 17.939995 224.065948 18.599169 252.056229 11.787084 252.064743 523.794739 313.189209 52.385929 313.195923 15.396916 371.132294 47.068317 371.141846 60.221069 382.157349 33.435966 400.160309 36.532986 400.166534 553.547791 400.179077 17.353447 401.191071 10.843721 546.239136 26.676958 564.227112 21.570833 564.247375 344.937561 564.252197 29.451405 565.256836 33.179974 END IONS BEGIN IONS TITLE=CCMSLIB00016268166 PEPMASS=315.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,3-diallyl-8-cyclohexylxanthine [CCS=184.691]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCn1c(=O)c2c(nc(C3CCCCC3)[nH]2)n(CC=C)c1=O INCHI=InChI=1S/C17H22N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h3-4,12H,1-2,5-11H2,(H,18,19) INCHIAUX=JPIQZRAYPNKFEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268166 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268166 SCANS=4259 38.015583 66.988045 39.023602 157.680664 41.038429 270.906433 43.018841 121.262917 54.021069 165.349884 54.033768 65.631645 55.054234 2290.742188 56.013206 122.211639 56.049721 699.712463 58.064907 81.930779 67.05349 238.874908 68.012932 50.706573 68.049362 2750.672852 68.055969 137.527618 69.009193 91.979248 69.033623 129.902557 69.046165 75.239418 69.069374 137.317688 70.064323 76.699936 77.038475 182.058517 78.033936 132.940155 79.054375 281.935577 80.049156 472.980743 81.008568 221.343857 81.044922 760.533936 81.058731 91.749527 81.069733 344.09903 82.015945 889.775085 83.085266 1777.364746 84.043396 128.49263 91.052284 62.068634 93.007713 255.904678 93.04406 111.319443 93.069504 241.966125 94.039345 641.308105 94.052628 117.861336 94.061493 49.08321 95.024178 236.425797 95.060608 3787.568115 95.085541 288.467468 96.044434 706.789917 96.056824 126.115578 97.0327 41.500896 98.097427 68.102402 103.053383 67.815048 105.043655 115.184181 106.029366 97.288353 107.061638 97.510353 108.055374 398.207123 108.07869 39.968403 109.039551 56.711819 110.035896 200.644119 110.070992 165.402054 110.096321 1318.092041 111.019371 99.419609 111.053909 101.084167 120.055099 405.323608 120.080315 123.502342 122.034683 286.100098 122.07164 443.181061 123.05571 1640.36853 123.065353 59.314133 132.060257 57.677219 133.060501 86.312294 134.072449 128.472137 134.084961 38.878635 135.042206 380.451752 135.054794 63.777828 135.090027 79.450432 136.014236 643.517517 136.052216 114.005219 138.06778 83.836288 140.081604 206.064407 148.050491 188.322678 148.072372 139.450607 148.08551 108.664322 150.065613 2416.967773 159.093063 138.154846 160.082108 95.990906 162.027664 383.057861 162.06694 134.150208 163.073471 1086.561646 163.087204 114.578339 176.080597 627.303406 176.11705 475.995514 177.139923 81.069252 179.055389 94.241882 188.084366 109.526131 189.089157 311.383026 190.134216 758.398132 191.105042 1048.81189 202.09346 86.057671 202.134491 471.267517 204.114655 148.507599 204.149384 1264.782471 206.079529 565.828613 217.11647 72.070541 218.093048 1626.436646 230.136154 71.712402 231.136353 61.022007 232.095352 65.323639 232.122437 45.597389 232.129944 92.488121 232.14476 17062.890625 232.16394 120.245056 232.421036 50.951561 233.103287 183.001175 235.119736 200.532425 236.10228 108.336548 245.103561 58.20406 245.140015 176.801468 246.111633 115.593826 250.152512 43.62701 257.141327 120.334564 258.124664 207.537537 258.159912 78.26252 259.156982 105.356422 272.176666 100.276756 273.134186 100.478897 274.14447 249.332687 315.169464 256.967804 315.181824 5584.351074 END IONS BEGIN IONS TITLE=CCMSLIB00016268167 PEPMASS=455.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FENTICONAZOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1 INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2 INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268167 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268167 SCANS=4260 69.044838 3126.878906 77.039276 689.694641 81.045242 843.769653 90.045837 170.663559 115.05452 486.502594 121.01075 153.096268 122.018097 241.586441 123.080299 47.122154 125.015724 100.235504 137.014023 102.526917 153.071625 93.779503 155.085434 939.442566 165.069183 1382.609741 167.084793 6000.958008 170.978165 152.488098 171.026657 212.944092 178.07959 108.736542 184.033905 2484.665527 197.042236 499.250519 199.037506 69.126297 199.057693 68267.804688 199.074448 246.458069 199.467484 65.65892 200.007339 12.31263 200.074646 270.723816 200.58046 25.186337 201.053253 1043.9823 213.04837 161.528992 239.015213 56.438923 248.017303 240.59938 255.009995 65.734474 267.096039 499.54071 278.977173 95.68737 357.025635 239.883728 455.075378 8013.613281 457.072418 3299.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016268168 PEPMASS=403.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roflumilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c(Cl)cncc1Cl)c1cc(OCC2CC2)c(OC(F)F)cc1 INCHI=InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) INCHIAUX=MNDBXUUTURYVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268168 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268168 SCANS=4261 53.039112 112.816444 55.05431 1061.931152 65.311752 66.230186 81.032791 177.815079 83.028976 889.362244 91.018295 556.699585 109.028015 510.027679 117.069519 195.40097 119.01284 593.873718 137.023102 7261.828613 137.035248 36.612701 139.0177 880.911804 157.031036 102.446617 163.9664 595.612915 165.961777 196.317169 167.014175 4523.059082 167.025894 866.256165 186.917419 15.583577 187.020111 18610.775391 191.068069 64.113693 199.056625 192.516449 241.067383 4827.399902 293.012268 70.17775 END IONS BEGIN IONS TITLE=CCMSLIB00016268169 PEPMASS=359.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-Phenylaminoadenosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(Nc2ccccc2)n1 INCHI=InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21) INCHIAUX=SCNILGOVBBRMBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268169 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268169 SCANS=4262 41.039352 135.748367 43.018364 130.553299 45.033573 218.570648 46.031601 11.66477 55.018066 492.304962 55.029163 173.138702 57.03381 637.853394 61.027817 305.011749 69.033424 497.299744 71.013161 556.403625 73.028152 350.304321 77.038383 920.256836 80.023399 150.454315 82.039566 269.349091 85.02832 567.183777 92.048569 581.436523 94.065338 416.500824 104.049057 2654.21167 105.044128 56.611416 107.030205 89.629936 107.035294 2352.466797 109.050308 3641.970703 117.044304 1054.152588 119.060844 726.567566 131.060394 111.975235 132.030472 878.140259 134.045807 658.406799 151.062378 68.596222 156.05661 254.787476 159.075439 54.1964 185.081528 369.264343 190.451187 40.646034 210.077179 8597.455078 210.090683 77.572624 213.672943 12.213582 226.894882 16.154825 227.031464 34.198181 227.10405 51841.390625 227.12207 451.993622 227.36702 20.586796 227.540222 53.529251 227.549545 53.723259 228.028931 20.616062 228.080597 33.559277 228.099045 427.406494 228.251404 37.445034 228.338608 18.342747 228.441269 12.240781 228.49527 11.515651 228.668152 34.157131 228.688217 13.438142 229.030365 16.662943 229.176468 23.910374 229.233719 13.358806 229.801117 33.44566 269.115936 242.9561 359.147675 436.082031 368.376801 32.876091 1169.905151 11.083936 END IONS BEGIN IONS TITLE=CCMSLIB00016268170 PEPMASS=325.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JAK3-IN-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2 INCHI=InChI=1S/C17H20N6O/c1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16/h4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21) INCHIAUX=YAGUGWDMCPHBFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268170 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268170 SCANS=4263 39.023521 34.254154 41.038708 95.233322 42.033699 55.065578 44.050121 140.117188 54.035027 74.573311 55.054356 397.296021 56.049622 358.471039 58.065704 393.113281 64.017784 132.669479 65.038597 156.597565 67.041512 120.787109 67.054092 1011.049377 68.01265 142.570892 69.070015 302.073608 69.080185 47.798077 70.065186 141.556717 77.03418 42.971992 77.038925 351.414978 79.054283 1666.575317 79.063423 44.857944 80.036285 54.865532 80.049583 496.649689 80.947067 46.307777 81.044319 107.191238 81.061874 46.698505 81.069672 170.160782 82.065239 1097.836304 82.070793 50.031338 84.044823 56.637913 91.028877 122.310295 91.053749 924.157837 91.063385 74.636139 92.036339 442.343811 93.069221 421.11203 94.064667 778.430664 94.070007 38.930965 95.084991 975.233154 96.080742 4248.425781 96.088699 59.799816 98.096313 142.89827 105.044731 107.143913 105.069977 280.069336 106.064537 53.134308 107.047554 1109.717285 107.072426 39.231857 107.085693 909.788452 108.044899 49.13604 108.055779 357.213379 108.080673 409.533386 108.093735 35.551846 109.088425 174.196136 110.095833 884.038269 110.10733 82.291527 111.054955 46.252907 117.057343 90.144432 118.039749 2977.83252 118.049271 57.259689 119.057274 135.799484 120.055809 915.115051 122.096863 430.936646 124.111938 3848.927979 124.123306 121.755905 125.071266 92.15197 132.054611 77.237427 133.062408 737.273438 134.034805 33.957291 134.058502 1952.47998 134.069946 265.115295 134.095596 75.707016 135.057632 62.172867 135.066299 4038.72583 136.050842 61.286533 136.060837 66.962509 143.061203 51.775478 146.07103 304.620483 146.082199 37.54324 147.066208 9714.180664 147.079269 175.837433 148.064117 126.845116 150.091248 128.891602 156.055603 61.237583 157.06337 259.770508 159.066162 535.708496 159.077515 82.575119 160.085678 571.700928 161.046143 51.572029 161.082001 1074.517578 161.090347 51.599586 163.086563 881.46405 163.124054 59.270412 170.073196 70.178406 171.066879 119.986031 171.07843 40.40657 172.087418 348.847137 173.082428 712.540405 173.095001 151.30542 173.113052 67.896797 174.094879 60.287052 175.096863 286.554565 183.075333 70.541122 183.080704 59.515148 184.086426 179.801376 185.082001 657.702148 186.090042 89.326691 186.096527 76.80912 186.102631 163.149643 189.07637 46.383846 191.117111 251.993683 197.084381 68.363876 198.091049 50.135761 199.098007 651.347717 201.113815 815.533691 201.127701 79.053009 208.085403 39.552532 209.093903 47.575226 210.103958 58.71846 211.093216 54.585697 211.099533 116.654526 213.113464 1568.561646 225.113907 135.780441 227.129807 566.315613 228.137604 1879.441895 228.158371 57.696896 229.144226 2561.447754 233.135559 58.184898 240.125961 60.825272 241.144669 15040.036133 241.162659 98.565155 242.113785 35.458935 255.123917 58.681503 256.156006 142.48761 258.170532 3636.215088 259.167603 167.531448 259.18103 36.542622 284.149353 130.160141 285.146759 36.544659 297.181915 107.298889 308.149323 60.229908 325.177002 13039.477539 325.194427 69.928719 325.203003 48.16785 END IONS BEGIN IONS TITLE=CCMSLIB00016268171 PEPMASS=507.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=451492-95-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1 INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32) INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268171 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268171 SCANS=4264 55.018822 112.836205 58.065834 119.053047 69.033188 22.812744 99.092567 42.937012 101.107193 770.525513 141.137894 36.647118 183.96788 19.970629 210.090073 30.937788 237.102707 64.179077 262.097382 51.709732 353.098267 94.878494 355.101715 45.22654 367.073883 468.069855 379.07605 70.49894 392.082062 35.268566 405.083405 14.892175 407.10675 1195.457031 409.097443 15.224445 END IONS BEGIN IONS TITLE=CCMSLIB00016268172 PEPMASS=391.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTA-9881 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cnccc1)N1CCN2C(=O)c3c(cncc3)C12c1ccc(Cl)cc1 INCHI=InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2 INCHIAUX=QZSZPSDRJPPZDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268172 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268172 SCANS=4265 44.049816 23.607092 51.023571 203.584045 53.038876 11.268683 54.033768 35.957317 65.03933 122.019516 70.028687 95.165955 77.038818 40.874187 78.033928 5079.249023 78.043938 124.956787 78.783302 11.262281 79.041733 1309.717773 79.054733 266.663849 92.0495 318.262299 101.038048 55.092884 103.053383 40.961639 104.049843 814.692871 104.063492 29.549692 105.044731 81.050621 106.028679 6804.439941 106.052231 518.988464 106.624825 13.068864 107.05394 48.68507 108.044014 1488.740845 108.051498 87.549843 117.044502 551.113647 119.061119 81.854385 120.044685 387.560852 121.08049 132.159637 122.059898 1079.118774 124.039314 120.457268 125.015526 291.729401 131.023743 100.34433 131.059952 339.875641 132.043274 466.472748 134.047485 2322.852783 134.055344 99.971054 135.055237 5714.446777 135.939362 16.071598 136.06337 64.62455 147.054245 71.968719 149.070801 9011.907227 149.083572 100.178749 150.256958 24.463593 167.070572 101.118652 174.065903 308.567902 181.052017 48.208004 193.076416 121.053795 200.027039 50.585777 221.072098 76.683495 222.07811 398.000732 222.097244 18.282206 229.052994 636.54657 229.058365 12.202404 234.078827 155.595581 235.055649 85.199966 236.044525 117.931816 243.03093 344.283722 243.03688 286.796661 244.015762 80.978119 250.055374 156.314163 250.061676 75.849625 251.093536 38.355328 252.071289 44.723656 257.047821 1872.270874 257.104553 47.687859 259.042023 375.083252 268.064209 365.377808 269.045441 89.80278 279.087463 1031.069214 285.068176 110.527534 287.04892 67.428589 287.05719 147.663742 289.053406 41.367355 304.06485 65.485443 305.04599 94.966576 318.079102 135.87973 347.103638 70.761154 348.052582 1491.63916 349.069214 25.460516 355.122498 36.933159 363.102386 70.169014 391.09494 2027.29895 391.115173 36.176537 392.095825 60.821823 END IONS BEGIN IONS TITLE=CCMSLIB00016268173 PEPMASS=402.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amperozide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29) INCHIAUX=NNAIYOXJNVGUOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268173 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268173 SCANS=4266 42.034809 165.615967 43.054474 81.482452 44.013382 167.01947 44.049934 1473.05835 44.053783 148.180206 56.049538 571.287842 58.065186 468.480042 68.053535 44.983757 70.064735 450.676849 72.080177 308.27005 77.038574 154.195374 83.029716 278.823303 83.060501 32.683323 84.068069 123.553169 84.07933 52.839382 85.075981 322.225433 85.572815 18.003931 86.096626 886.272339 87.091301 1983.717041 97.07386 53.547771 98.096245 446.204803 99.091858 1037.183594 103.054214 789.838501 106.584396 15.578537 109.044731 20664.3125 109.057175 223.637161 109.684975 12.932266 109.731476 13.540032 109.985886 20.532305 110.432213 12.86888 110.448067 13.255933 115.052711 46.073505 121.045547 219.26445 123.060699 2118.418213 129.068771 259.670563 134.051559 265.168701 135.060532 1096.744507 146.053909 53.050308 147.059845 541.548279 148.998184 12.406868 149.075836 3253.860107 149.090225 24.010374 149.165054 17.748962 183.060791 393.205444 201.05043 40.351337 203.066925 1660.993408 217.080093 42.994751 235.162689 13.680973 251.571121 30.139612 288.156219 1178.694458 314.172302 27.563726 329.171631 35.240734 329.181488 273.295288 329.187775 49.991261 331.115753 48.576714 331.132538 52.718616 331.151794 44.815464 331.182281 59.473515 331.197784 32132.373047 331.220581 175.73468 331.326141 10.758421 331.737946 34.474499 332.187958 29.638966 332.337433 25.264824 332.344696 15.422035 332.523438 16.048332 332.685486 13.386426 332.81308 12.677393 332.997833 23.357426 333.213898 62.996704 333.389374 11.092759 333.537994 10.545678 334.024658 15.631718 357.178955 343.83905 END IONS BEGIN IONS TITLE=CCMSLIB00016268174 PEPMASS=449.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Allitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1 INCHI=InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30) INCHIAUX=MVZGYPSXNDCANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268174 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268174 SCANS=4267 55.017902 279.61557 123.038536 25.466637 133.069763 55.400974 144.055313 56.774364 145.062378 108.846573 154.005768 56.979649 180.020203 59.57552 184.075546 46.4785 185.081558 75.665596 197.058807 93.373695 199.074142 215.549469 199.082977 54.096821 215.090714 49.215927 222.091263 65.164528 252.076767 37.299778 269.037445 48.849102 270.043701 125.61763 277.108032 599.750793 277.113312 25.744137 285.054352 58.976498 287.09436 77.320793 304.0961 83.46743 305.102234 1240.850464 305.125031 35.583344 311.068604 698.323303 313.047791 3765.78418 322.060547 33.178185 339.064148 1137.79187 340.006653 46.708458 340.058075 198.338333 340.071411 11789.408203 340.082947 63.524166 340.091675 106.342789 340.423553 24.112354 342.059662 46.184864 342.647095 20.578058 414.159943 38.314381 415.155792 36.622913 449.1185 1358.799927 449.138763 51.795013 450.110382 53.672615 450.124298 105.135132 559.063354 46.971329 END IONS BEGIN IONS TITLE=CCMSLIB00016268175 PEPMASS=486.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clinofibrate [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O INCHI=InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32) INCHIAUX=BMOVQUBVGICXQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268175 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268175 SCANS=4268 43.018444 79.187317 55.054531 804.464722 73.065323 118.48111 81.070015 428.152313 83.049187 791.965271 101.059677 706.121643 107.048828 6951.734863 107.058998 136.506378 107.836586 19.605564 133.065979 225.211884 161.097702 187.108612 175.111481 3163.121826 189.09024 103.785286 225.0923 126.452789 229.158463 172.738144 257.156128 119.181122 268.146698 459.325256 275.164948 256.435242 322.193115 105.618607 323.200897 540.079041 351.199493 72.190933 377.25116 34.161743 423.248627 91.454994 END IONS BEGIN IONS TITLE=CCMSLIB00016268176 PEPMASS=491.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clinofibrate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O INCHI=InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32) INCHIAUX=BMOVQUBVGICXQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268176 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268176 SCANS=4269 95.045647 99.683693 95.084801 175.852768 108.053398 81.759544 291.135406 910.528442 317.153534 60.486229 391.185516 1055.272827 401.300354 114.675713 473.319824 73.663612 489.285309 49.074379 489.343323 85.224602 490.321167 157.191574 491.331482 358.948578 END IONS BEGIN IONS TITLE=CCMSLIB00016268177 PEPMASS=375.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(S)-Desmethylzopiclone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1 INCHI=InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2 INCHIAUX=CGSFZSTXVVJLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268177 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268177 SCANS=4270 139.004807 11216.261719 245.02182 22280.451172 247.019333 2514.570557 END IONS BEGIN IONS TITLE=CCMSLIB00016268178 PEPMASS=399.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15372527 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCOCC3)cn2)cc1 INCHI=InChI=1S/C22H30N4O3/c1-18-4-2-9-24(18)10-3-13-29-21-7-5-20(6-8-21)26-17-19(16-23-26)22(27)25-11-14-28-15-12-25/h5-8,16-18H,2-4,9-15H2,1H3 INCHIAUX=IABXVJILZYNSTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268178 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268178 SCANS=4271 36.996529 146.046036 38.003849 193.363861 39.006828 81.726044 39.012486 1596.197998 39.015404 97.15538 39.020344 123.203255 41.02874 3002.658691 42.024235 1825.676758 43.045273 504.928345 44.040459 7825.162598 44.052605 138.157562 55.048096 414.406769 56.042862 4346.191406 57.043621 148.027969 57.051422 644.872314 57.062691 116.237183 65.032837 135.215302 67.049164 1656.8573 68.04483 391.186249 69.04081 94.438843 69.052391 418.220398 69.065353 13551.073242 69.076195 89.990967 70.024307 3326.66626 70.060555 17462.919922 70.07 686.553528 71.080833 111.168411 72.076668 3381.409912 77.034935 392.412994 79.05085 280.994385 81.066132 464.79718 82.061958 862.947144 82.068512 143.268433 84.043159 117.652733 84.067688 82.252853 84.078033 73699.070312 84.088562 1340.29248 84.34359 173.828796 84.349342 132.905396 85.074409 178.515945 86.057259 927.963989 86.09359 2402.763428 88.07312 2061.240723 94.025551 95.32206 96.07959 197.827103 97.087578 225.159454 98.094734 111254.210938 98.106316 2134.310303 98.382271 165.65239 98.389557 128.243729 99.089958 217.31868 100.110855 88.70652 104.047737 172.418381 105.067604 277.506317 109.074783 203.108185 110.09584 181.343399 112.110863 29696.076172 112.122719 381.551788 113.06868 115.067299 114.054283 1482.214111 115.085579 1391.304443 116.047523 224.67981 124.110855 711.686951 126.126999 20440.597656 126.140648 152.014191 128.051819 138.96608 129.044678 149.512726 130.064941 104.719337 131.036484 141.387955 131.059082 126.832054 132.043137 238.685532 132.055618 82.531441 133.06366 166.3293 136.06044 91.778976 137.070526 116.447006 138.054901 529.885193 143.060669 160.411819 144.044235 463.370483 144.079758 119.881195 145.047928 83.538475 145.074722 121.953148 146.060104 323.665466 147.056076 80.958321 155.080612 190.243973 160.036224 167.298141 160.075958 653.855896 161.071365 154.164001 166.073624 93.369957 170.046463 1509.994873 170.060547 130.21843 172.040588 171.769958 172.061264 124.158356 172.07515 554.063782 173.07254 251.07785 174.056946 144.424438 184.075729 365.160492 185.034714 220.333694 186.042816 184.117645 186.057037 138.980927 187.050446 1672.049072 189.0634 268.706451 189.102875 105.238014 199.049805 1212.093262 199.085983 90.183502 200.070221 1513.182373 201.066818 338.431732 201.10144 91.490761 202.085815 177.924347 213.06633 1783.57312 215.081512 374.90683 218.153793 312.828796 227.081848 3966.163574 229.09697 1197.735596 230.107208 85.489632 243.148819 87.795181 244.107788 2213.838135 245.130127 363.991669 256.107635 1507.644775 257.118408 86.115021 267.112732 112.976723 269.092163 151.153625 269.126862 100.659035 272.10376 230.796021 274.120148 680.906433 285.160187 1305.378174 286.118103 1706.005615 297.123993 345.430908 300.134125 3937.824463 301.134033 215.602875 312.170624 3840.351807 314.13681 90.818077 314.149719 2508.201172 331.175873 930.579041 343.166748 134.617859 343.178986 685.842346 357.197845 110.907021 397.220551 545.344421 398.227203 112.822823 399.204224 140.581772 399.239838 101161.960938 399.263977 2526.627441 END IONS BEGIN IONS TITLE=CCMSLIB00016268179 PEPMASS=378.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RISOTILIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1 INCHI=InChI=1S/C15H27N3O4S2/c1-12(2)16-10-11-18(13(3)4)24(21,22)15-8-6-14(7-9-15)17-23(5,19)20/h6-9,12-13,16-17H,10-11H2,1-5H3 INCHIAUX=GLIRXHQYWRYQDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268179 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268179 SCANS=4272 39.011864 31.314817 43.045063 473.478577 44.040485 9497.124023 44.053619 34.707047 58.04678 77.818428 58.058468 921.748901 59.053825 328.994965 61.070232 233.018692 63.017399 109.940948 64.02607 346.511993 72.076324 5097.12207 78.98156 111.714554 79.038727 191.419586 79.049973 109.934982 80.045959 1129.687378 82.062622 92.382935 86.093666 15882.353516 86.099907 134.770523 86.112801 28.761858 87.090195 146.807037 90.031837 588.200317 91.039078 7119.026367 91.047729 70.749786 105.056053 103.384399 106.027443 1061.147827 106.063469 371.179504 108.042953 11314.955078 108.051712 146.286255 109.050911 353.460236 123.021202 440.967407 133.074585 85.786316 139.0065 75.473282 140.016144 501.11261 143.155624 113.690712 157.019104 48.736244 170.026764 1326.160889 170.034103 107.033791 171.024857 55.662697 172.022491 41.014732 186.022095 2827.009277 188.038071 304.257141 198.033661 2053.142334 200.03038 15.796454 217.994568 867.687378 233.98909 13046.165039 234.005051 132.885056 235.658524 33.914455 240.09639 88.278824 257.119659 473.712708 277.031372 6865.247559 278.04715 103.672089 279.025299 223.771011 294.056702 2450.182617 296.052429 121.714561 297.088348 23.975304 299.157745 50.954727 299.165344 780.428284 319.077515 5842.569336 336.103394 2606.758301 378.151794 3142.39917 END IONS BEGIN IONS TITLE=CCMSLIB00016268180 PEPMASS=307.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-142721 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1 INCHI=InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18) INCHIAUX=ATCRIOJPQXDFNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268180 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268180 SCANS=4273 39.012623 76.091881 40.008064 88.538452 59.98362 279.592987 61.972954 126.35508 63.016796 73.411415 65.033249 1287.2146 67.023895 3701.067383 74.926689 455.817047 78.937569 271.404388 85.976181 58.083912 90.031265 314.205566 91.051544 7840.180664 91.05777 205.827576 92.021927 430.477203 92.046417 258.020569 103.003853 3185.995361 103.019821 117.497398 105.001579 286.798767 108.983879 735.176392 117.056313 2320.216797 118.027298 5765.688477 118.035889 67.417496 118.043503 66.090248 119.047646 525.878113 120.041862 477.44104 126.011246 3798.876709 126.025368 97.253799 126.995422 87.548225 128.000381 1539.148804 129.997528 81.089294 136.038788 1349.343384 136.972366 98.042953 144.961563 1206.979004 146.011566 320.130737 146.020874 22.033628 146.059631 68357.09375 146.074371 610.35614 146.915604 15.504913 146.927032 11.427724 146.94931 25.078035 147.337402 23.234072 147.60556 32.650169 152.944748 121.494583 161.988052 18293.105469 161.996643 112.021996 163.46788 23.530884 163.984924 1301.139282 271.064697 51.148911 273.053589 455.713745 307.039917 377.868896 END IONS BEGIN IONS TITLE=CCMSLIB00016268181 PEPMASS=372.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LENPERONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2 INCHIAUX=WCIBOXFOUGQLFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268181 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268181 SCANS=4274 51.01442 120.792038 69.029335 81.16021 74.011108 93.167336 75.018806 337.184143 75.022346 42.307476 75.396408 13.066489 80.04612 157.016953 95.026611 4661.420898 95.03698 64.448753 108.079376 68.203682 109.043129 544.956848 113.038338 770.190063 122.923424 17.602779 122.951622 23.724421 123.003067 58.746052 123.023102 77344.78125 123.029846 75.44883 123.035789 2836.59375 123.091705 11.13646 123.190506 20.124144 123.345184 146.672195 123.352211 96.537094 123.637321 26.924839 123.708328 15.056209 123.744011 14.143028 123.835304 30.336721 123.896065 22.371698 123.949493 21.41609 123.99025 23.633104 124.035423 277.430084 124.39283 11.495991 124.752823 25.732147 135.057816 56.604092 149.07692 99.844986 165.033951 48.363129 165.070816 34127.105469 165.08606 178.664307 165.857391 36.188736 165.941147 10.633372 165.97551 13.857387 166.083664 69.9534 190.103516 156.112183 208.114288 459.844666 354.165771 162.489716 372.176758 2090.864746 373.19577 39.177402 END IONS BEGIN IONS TITLE=CCMSLIB00016268182 PEPMASS=460.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fenoverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1CCN(Cc2cc3c(cc2)OCO3)CC1)N1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2 INCHIAUX=UBAJTZKNDCEGKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268182 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268182 SCANS=4275 42.023613 100.495522 51.014698 159.275238 56.043652 169.499191 58.05867 134.691193 65.033157 94.105942 68.043846 362.310272 69.040672 76.391296 77.034805 3324.162598 77.045601 63.270733 79.05072 3162.565186 79.059746 65.143845 83.057007 655.902832 84.064995 1538.2677 89.891541 16.926487 93.03093 68.26078 95.046318 45.088097 97.073814 11044.144531 97.082413 153.134949 97.0905 69.499672 97.932205 11.459749 98.071274 112.616089 99.088921 245.08699 105.031975 2011.842896 105.043129 184.348541 107.047661 269.699982 125.069733 442.066315 134.991684 39.569324 135.000473 90.923813 135.014542 22.078199 135.032501 75.517647 135.04364 139216.046875 135.057617 2682.084473 135.142487 33.791523 135.151596 82.583984 135.381409 259.503998 135.38855 220.815964 135.539398 27.773039 135.658295 15.668366 135.705475 22.422638 135.758041 10.153689 135.833725 51.794559 135.842163 24.83292 135.84787 11.436959 135.870819 31.288122 135.915573 19.7344 135.937439 23.127726 135.968872 13.223473 135.994034 11.910898 136.000809 20.805565 136.019058 21.348923 136.063171 40.695213 136.112564 18.189915 136.144623 21.406473 136.170776 28.766258 136.249359 40.66766 136.377228 32.83466 136.434494 17.265028 136.496902 11.065676 136.72644 27.213017 136.78038 32.576328 137.037659 23.270063 137.386551 13.055888 138.285324 16.248598 200.053238 186.661911 233.128494 4826.607422 233.146408 71.217873 238.031631 694.127686 239.031403 65.931114 324.116852 709.257202 460.168854 598.749756 461.169922 187.482849 END IONS BEGIN IONS TITLE=CCMSLIB00016268183 PEPMASS=417.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Puerarin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c(-c2ccc(O)cc2)coc2c1ccc(O)c2C1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268183 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268183 SCANS=4276 55.011497 71.0 93.0299 73.0 106.033913 112.0 107.045555 114.0 107.052055 118.0 115.053635 70.0 121.065498 76.0 135.04454 60.0 137.599014 11.0 141.06958 84.0 146.923218 30.0 147.043182 80.0 149.024841 182.0 165.569626 11.0 168.058624 101.0 182.392746 23.0 184.949127 11.0 221.057739 40.0 223.075226 127.0 225.080658 110.0 229.963211 11.0 237.091324 80.0 239.068802 48.0 239.083374 53.0 240.796097 11.0 241.081329 103.0 267.063019 499.94577 267.076599 62.0 267.086884 59.0 281.081238 113.0 284.90036 11.0 293.080902 87.0 296.064941 61.0 297.038635 96.0 297.075409 1171.0 297.084625 98.0 307.061432 75.0 307.094452 80.0 309.071045 100.0 321.074951 98.0 327.091644 102.0 335.088928 177.0 336.152313 100.0 351.081635 25.036219 351.089691 133.963776 363.080994 215.234039 363.208466 27.0 381.09549 413.0 399.093842 149.0 399.108063 193.0 417.113037 97.0 494.536133 11.0 824.041992 11.0 1040.296875 11.0 1205.230957 11.0 1297.567749 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268184 PEPMASS=337.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=acebutolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268184 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268184 SCANS=4277 39.012558 272.806732 41.02861 1396.550049 43.045055 2220.884766 44.040447 569.796387 56.04282 23426.650391 56.051289 102.44796 57.027645 381.717529 57.054245 102.029732 58.058693 1620.61084 70.060654 78.522301 71.044571 722.990967 71.068504 273.742096 72.076424 9232.837891 72.086037 263.259216 74.055878 12722.717773 92.04734 105.2883 93.028809 91.900452 93.055229 403.876526 93.066475 190.038788 98.094604 6345.195801 98.102737 65.547508 100.110703 1231.145386 103.052338 257.871368 106.06295 435.871368 108.078331 119.213959 109.049347 406.398834 110.058426 2749.425049 116.105614 17566.056641 116.119637 68.118942 117.057014 123.114418 119.071579 97.542343 120.079681 2262.522217 122.058907 669.394958 122.094017 235.866196 130.064636 354.608276 132.07962 80.915321 133.05072 96.507431 134.059433 336.438263 134.09642 504.555145 136.074142 136.656754 148.075562 2791.661865 150.053848 175.184235 152.070358 227.417587 160.07576 1129.1073 162.089203 140.254044 164.071457 213.786041 180.102188 1497.300293 190.085785 322.742096 204.099884 130.064636 218.11705 3507.150879 222.112015 1951.5896 230.11824 505.279907 242.117096 161.910797 248.127289 837.419006 260.127533 2108.325928 319.20108 745.317749 337.19635 81.437622 337.212585 2709.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016268185 PEPMASS=559.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Napsagatran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)N1CCCC(CNC(=O)CC(NS(=O)(=O)c2cc3ccccc3cc2)C(=O)N(CC(=O)O)C2CC2)C1 INCHI=InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35) INCHIAUX=BYDKEYCXCIVOOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268185 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268185 SCANS=4278 39.012829 92.59906 41.028542 216.113861 42.025009 102.735664 44.040607 762.927246 55.047932 120.736534 56.042679 214.155426 57.038666 180.873032 67.049896 125.684647 68.045334 120.23632 69.040436 339.499969 69.064896 177.072647 70.024384 3031.230957 70.060501 1480.687378 72.040932 78.868301 72.076797 106.95636 73.059013 127.303375 79.050743 130.439789 80.045967 325.084015 81.065758 599.454346 82.061378 227.625168 83.056877 159.147644 84.077667 1254.729126 85.05954 62.376717 86.068031 163.227768 86.094078 68.620018 87.075768 112.085892 94.062469 202.482864 95.058281 87.215996 96.078705 2386.979004 97.073936 165.13974 98.020569 71.279556 98.0588 82.86451 98.069077 98.382851 98.081757 91.558121 98.094284 8920.327148 99.052429 87.458458 99.076714 119.547653 100.038605 97.37674 110.022446 950.062134 111.090378 143.828262 112.037643 86.58432 113.107117 75.712715 115.121674 10905.613281 115.133659 105.696335 116.068924 590.547607 116.106407 114.877823 116.117439 147.656281 122.058388 120.208519 123.083511 68.812317 123.090843 2169.109131 124.075363 147.393997 125.070374 512.448364 126.053192 361.23584 126.101685 1485.341675 127.053291 3706.241455 128.11824 112.109657 136.037766 75.817162 138.052902 131.831314 138.101227 194.318939 139.122574 106.439156 140.068863 71.696793 140.117706 17877.849609 140.125198 79.458702 140.132294 92.969353 141.101303 2312.973633 141.11499 138.139435 141.126572 110.400223 142.072556 356.909424 145.064545 740.080933 147.025497 211.602585 150.054962 112.790039 152.070007 63.542305 153.066437 82.603966 155.059921 1907.984009 155.068359 95.972931 155.128525 70.613075 156.137299 113.763107 157.13324 1406.457397 157.144608 8173.633789 157.161514 77.399956 164.116714 157.387665 166.097443 821.953247 166.132782 70.596367 175.024551 88.487526 182.129395 503.707794 182.137238 85.567406 183.124023 2235.60498 183.130936 85.744034 184.145218 169.159653 191.016098 1753.856201 191.127396 173.496826 192.113602 1391.500732 195.076126 91.56813 195.113083 355.508514 196.060501 1510.917847 198.146332 82.995155 199.155411 2384.053223 200.153152 103.964691 209.141769 93.924675 213.124359 487.679932 220.107071 343.243134 226.166382 194.904251 227.150253 403.011505 237.132553 262.982452 237.136749 61.185837 238.11998 114.726364 252.143082 71.821548 255.144379 1172.695557 260.037628 1316.691772 330.118988 142.161346 333.177979 152.497528 352.197083 1443.869263 353.20575 128.877518 361.084351 67.971153 367.205505 82.554543 374.151947 187.381485 374.157104 164.182938 399.146454 983.625305 402.146698 456.534882 402.151459 157.544998 403.095306 300.419708 403.103149 59.559071 404.098053 64.445885 416.175323 962.907104 420.158386 3670.994141 420.186798 63.684093 422.154633 216.283432 444.168762 423.506592 445.154358 1092.526611 462.180786 61924.621094 462.206268 1068.964233 462.816864 88.208839 465.175842 267.867493 496.20047 76.647537 517.211243 834.036743 559.210632 95.569717 559.233093 13702.364258 559.257446 231.894699 561.240417 111.229378 END IONS BEGIN IONS TITLE=CCMSLIB00016268186 PEPMASS=432.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTZ043 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1 INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3 INCHIAUX=GTUIRORNXIOHQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268186 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268186 SCANS=4279 39.012238 380.027405 41.02927 252.104858 43.019482 234.148956 55.011406 379.124298 55.02219 1514.453003 55.047573 2787.339844 55.454311 17.682194 59.042645 1952.13501 83.046013 19336.240234 83.052368 335.859528 83.056648 111.433411 83.119102 22.052464 83.94442 38.118217 125.072746 200.799698 141.090576 740.116577 204.981018 459.350586 246.010132 11.260833 249.975739 112.030945 264.987671 250.409256 291.999878 7358.575684 304.000336 5063.413574 357.031433 141.681305 374.041321 3284.362793 432.085724 851.952209 END IONS BEGIN IONS TITLE=CCMSLIB00016268187 PEPMASS=548.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-5099 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)NC(=O)c1c(C(=O)O)sc(N2CCC(NC(=O)c3c(Cl)c(Cl)c(C)[nH]3)C(OC)C2)n1 INCHI=InChI=1S/C21H27Cl2N5O6S/c1-9(8-33-3)24-19(30)16-17(20(31)32)35-21(27-16)28-6-5-11(12(7-28)34-4)26-18(29)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,30)(H,26,29)(H,31,32) INCHIAUX=KGZHRAVDXGQUQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268187 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268187 SCANS=4280 39.0121 199.582397 41.028481 609.866882 45.024723 1628.369141 55.047577 475.752319 56.042931 2207.726807 56.048035 105.232315 58.058857 347.253235 65.034401 132.929413 67.036469 204.380356 69.028473 85.604561 70.060059 300.35556 71.044769 105.338654 71.987007 121.063599 73.060692 10574.443359 73.072639 90.351089 80.046143 653.95343 82.025322 110.446434 82.06189 7069.907715 82.070915 87.036606 83.044662 86.591049 83.058739 131.880402 83.986298 197.273453 84.040291 165.329269 84.077858 1937.252563 85.061539 1860.263306 86.057007 367.093933 90.088409 321.520416 93.052513 60.853775 97.062698 280.109711 107.058968 397.855865 109.039406 194.649414 109.967903 741.215881 111.090469 80.804451 111.993713 82.258339 112.018913 192.237717 112.07486 302.370361 114.053169 239.964264 114.090599 576.344177 120.959373 76.727859 124.020859 1170.528076 138.01149 133.010895 138.996613 139.334595 139.032303 148.93956 139.088699 77.224571 141.047089 192.759735 147.971741 291.501953 147.978256 89.866646 149.017166 248.024429 149.970474 72.18145 149.987091 299.254425 152.027649 277.674713 154.042999 599.079468 156.047974 210.696091 163.031525 144.07785 165.048859 113.175529 173.074417 312.861938 175.966522 4317.36377 177.044846 75.353836 177.963791 2601.874756 179.960724 423.892059 180.022186 111.154106 180.056961 80.855804 182.00119 127.091629 182.037521 97.184052 184.053711 148.746078 190.044266 144.722992 191.023773 77.367882 199.053635 117.798309 208.049973 77.470329 209.038757 549.053406 210.067963 100.479019 212.087173 230.845963 221.044449 70.275307 222.033142 140.395203 223.053864 256.641785 234.033798 733.691284 238.064285 144.801636 239.097885 90.860199 240.080902 810.074585 241.062973 84.424736 246.033386 111.036659 246.070404 74.606651 248.049545 98.718826 248.084976 163.767822 251.058426 161.280182 252.084473 100.839371 254.056808 97.712601 265.073822 373.45285 266.059265 4404.84375 267.091095 89.285652 268.055389 165.771835 268.075104 398.629669 274.064087 3686.943115 274.082275 76.238342 277.039062 102.685562 280.112061 722.442627 282.093964 79.589844 282.110382 84.501747 283.084961 855.131287 284.07019 880.326843 291.054596 128.576431 291.091675 723.752869 295.123871 291.957947 297.101929 129.352661 297.138245 1589.158447 301.956207 284.856598 306.090393 6043.915039 309.064636 453.124481 311.154053 107.70903 312.136108 108.505615 317.069946 527.253479 321.100433 117.094032 323.116974 12104.098633 323.13385 124.817307 323.140717 73.410049 329.163635 2709.595459 331.158173 80.442101 338.119232 479.416107 349.096497 3662.25708 355.143311 11727.50293 355.166077 135.996597 373.156219 242.0271 381.122314 1964.532715 414.053467 73.590225 415.039368 453.932678 417.036407 621.751343 458.05246 205.21582 466.040771 84.014595 466.051056 190.403488 468.048218 238.481003 472.095764 306.24295 474.097961 157.988922 498.076843 3250.802002 498.1026 165.428833 500.073059 3027.137451 504.122253 288.820312 506.119171 154.862122 530.102478 535.561157 532.100281 529.731934 END IONS BEGIN IONS TITLE=CCMSLIB00016268188 PEPMASS=570.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-5099 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)NC(=O)c1c(C(=O)O)sc(N2CCC(NC(=O)c3c(Cl)c(Cl)c(C)[nH]3)C(OC)C2)n1 INCHI=InChI=1S/C21H27Cl2N5O6S/c1-9(8-33-3)24-19(30)16-17(20(31)32)35-21(27-16)28-6-5-11(12(7-28)34-4)26-18(29)15-14(23)13(22)10(2)25-15/h9,11-12,25H,5-8H2,1-4H3,(H,24,30)(H,26,29)(H,31,32) INCHIAUX=KGZHRAVDXGQUQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268188 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268188 SCANS=4281 351.146698 1531.764648 377.120056 85.172043 526.106384 234.06572 END IONS BEGIN IONS TITLE=CCMSLIB00016268189 PEPMASS=479.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-189664 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(=N)N)CC1 INCHI=InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29) INCHIAUX=UCVAQBJLJIKTFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268189 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268189 SCANS=4282 70.04631 127.397713 70.062157 27555.898438 70.072273 320.673035 91.052345 167.541534 98.058472 542.953369 98.095299 2034.874756 115.122917 489.452911 118.064407 1131.021606 119.072243 1369.120972 123.090897 274.466675 125.070465 195.057526 141.122955 102.323746 157.143799 390.623718 198.058014 813.789368 212.175537 76.086296 237.17157 1051.013062 254.195999 1006.240479 267.115906 388.53421 295.110901 4130.907715 297.104218 59.6968 323.106262 529.945129 437.221619 2021.089233 479.243591 22696.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016268190 PEPMASS=440.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Revenast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1 INCHI=InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2 INCHIAUX=NOSNJBQFOSLJCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268190 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268190 SCANS=4283 56.044605 102.494926 70.06208 43.071335 77.035828 78.076218 82.062988 152.351334 84.078697 1763.726807 91.053719 59.525581 95.063667 88.361511 103.054443 93.712341 105.04361 23.944702 115.052071 55.830147 117.067627 30.233273 118.06514 329.170746 119.059731 211.205002 121.075348 1233.015015 123.091339 64.165199 131.059769 54.798607 132.079834 52.39304 135.08931 110.44297 145.07814 57.42448 146.060928 114.763611 147.091751 1912.882202 149.106598 251.652176 165.069382 151.097488 176.11734 242.728302 180.081207 133.990112 192.083054 250.896179 193.089615 211.025681 204.149216 1079.197632 205.149094 26.360708 206.095917 34.773243 207.08725 18.763351 207.09259 301.521179 207.103973 25.094755 220.075485 554.477356 221.084747 44.320251 236.094269 141.943207 249.100571 386.082001 249.112122 31.655344 277.13327 6097.339355 277.148315 147.096863 277.167572 23.494427 320.172028 53.915657 440.245544 353.033295 END IONS BEGIN IONS TITLE=CCMSLIB00016268191 PEPMASS=325.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=citalopram [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2 INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268191 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268191 SCANS=4284 39.016033 84.226578 42.026726 271.850616 43.033974 71.070908 44.04211 45.708939 46.058464 225.879379 55.012924 21.446381 57.010399 126.049309 58.060555 5069.393066 58.065945 335.973969 59.024391 157.093842 59.057892 22.103565 63.019047 61.985886 70.062149 372.954559 72.078293 212.510223 77.035591 134.984467 82.06176 53.231339 83.027153 2657.512451 84.078346 994.490173 84.083458 61.239357 89.036743 1778.594727 90.035446 101.596558 91.052246 152.490555 95.028076 177.946869 97.042915 395.739746 101.037758 651.100098 103.052521 863.169556 108.816772 68.992088 109.002312 24.282478 109.016533 65.062218 109.034576 116.442696 109.043793 58013.964844 109.055923 478.144226 109.11338 18.429033 109.275795 27.46076 109.432404 21.717861 109.691376 22.785748 109.699806 19.698025 109.812027 32.943321 109.844734 14.458356 109.95752 19.504063 109.968994 34.301975 110.292061 27.072905 112.096764 23.482376 115.054253 224.926315 116.04847 9061.331055 116.057388 257.31723 116.064369 33.924664 117.045731 158.479141 117.278641 22.997223 121.045082 1074.044434 123.02372 793.793823 123.034767 177.609909 123.059105 463.669434 125.038567 102.618767 127.053436 519.233215 128.049866 262.15921 129.043259 210.696808 129.048721 18.082043 129.068481 948.15271 133.043884 490.967926 134.059265 100.924324 135.060425 160.188629 137.074768 63.314342 139.053848 625.233521 140.049286 2074.854492 142.065536 283.911957 144.044418 515.321777 145.064911 85.222534 146.051437 307.640411 146.059372 48.411736 154.064316 424.355652 156.08046 1261.016602 159.060974 345.634888 166.065536 4131.609375 168.081665 213.570633 170.059265 178.768829 183.060608 132.291962 184.074753 252.187729 185.076752 47.316414 189.069962 52.36343 190.064987 372.336731 195.061127 133.763321 196.069 44.453983 202.074707 178.738678 203.073883 150.370056 207.060684 104.833679 208.05542 171.229095 208.068832 37.741493 215.084534 232.636169 216.075607 36.149044 216.084595 126.779816 218.061478 278.422302 220.056046 185.553848 220.068268 461.789948 221.063293 2070.535889 222.087097 38.86253 223.084747 73.698242 223.092773 128.862656 224.089157 165.403198 225.088577 46.965385 227.072906 1182.961792 233.062027 34.404617 233.076309 266.19812 234.071045 5660.331055 234.083176 52.188839 234.090698 48.97176 235.091461 1220.955566 237.058701 83.310997 238.065842 1379.948853 238.080215 124.416214 240.081818 353.109711 241.089478 192.966629 242.095871 1627.370728 244.063828 30.057058 244.074905 42.913757 245.063492 62.05442 245.075256 201.512939 246.071182 980.715759 246.079697 54.988514 247.078918 4284.827637 248.099655 23.743681 248.569778 26.635977 250.103149 999.14502 250.113617 72.048813 251.076279 43.934643 260.086426 692.687012 262.092133 81.29686 262.102692 10169.082031 263.095093 149.837173 263.202179 29.072441 280.114532 408.666718 307.160248 1258.359131 307.176392 86.604683 325.171478 3693.026367 END IONS BEGIN IONS TITLE=CCMSLIB00016268192 PEPMASS=292.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ketocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C INCHI=InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3 INCHIAUX=UXAWFWFJXIANHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268192 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268192 SCANS=4285 39.930702 175.0 40.302887 117.0 41.031288 187.0 43.048145 138.0 44.042709 2000.991577 69.552002 12.0 71.046791 99.0 74.249062 138.0 86.048988 14.0 86.056274 42.0 86.060646 13.0 86.094452 1705.0 86.834656 48.0 91.051659 118.0 128.115494 75.0 128.142334 1637.0 131.048172 208.0 174.098907 134.0 295.557739 11.0 1189.584839 69.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268193 PEPMASS=411.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Terciprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1 INCHI=InChI=1S/C22H29F3N2O2/c1-2-21(9-4-3-5-10-21)29-17-20(28)16-26-11-13-27(14-12-26)19-8-6-7-18(15-19)22(23,24)25/h1,6-8,15,20,28H,3-5,9-14,16-17H2 INCHIAUX=SDKXUWMRKYQIFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268193 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268193 SCANS=4287 39.014656 115.0 41.031288 112.0 45.03212 106.0 51.82029 112.0 56.044212 301.0 57.028114 59.0 58.06126 190.0 65.00325 121.0 65.034546 158.0 66.094414 49.0 67.051117 2547.0 67.058273 108.0 67.633163 59.0 70.06237 416.0 77.035934 1319.0 77.689308 28.0 79.045029 144.0 79.051895 7746.942871 79.063187 21.0 80.079002 11.0 84.079445 201.0 90.701286 111.0 90.975235 21.0 91.026184 107.0 91.052429 2401.0 91.059151 105.0 91.165604 22.0 91.617569 47.0 95.048302 81.0 103.051727 96.0 105.067993 212.0 105.070892 346.0 107.084007 314.0 107.090988 148.0 118.086014 461.0 142.06488 146.0 143.07756 100.0 152.276031 75.0 158.094543 99.0 174.055405 76.0 188.067383 415.0 200.066238 400.0 212.070312 66.0 215.077103 109.0 228.088196 360.0 231.113312 90.0 243.109573 721.465759 257.125 132.0 269.124268 76.0 273.124939 133.0 286.99646 25.0 287.136597 765.0 287.150818 120.0 303.122681 62.0 303.133606 187.0 305.147522 2919.248535 308.50592 50.0 316.236542 21.0 411.225983 104.0 1173.203979 132.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268194 PEPMASS=406.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trequinsin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCn1c-2cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O INCHI=InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3 INCHIAUX=MCMSJVMUSBZUCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268194 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268194 SCANS=4288 119.084435 358.375153 145.085388 109.079056 158.05896 13.739263 345.18573 202.082855 348.172455 433.024994 362.186066 4460.551758 390.181427 14995.755859 406.21283 71007.195312 408.367645 27.940706 408.829987 34.88113 END IONS BEGIN IONS TITLE=CCMSLIB00016268195 PEPMASS=388.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Droloxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1cc(O)ccc1)c1ccccc1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3 INCHIAUX=ZQZFYGIXNQKOAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268195 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268195 SCANS=4289 42.026115 1264.157104 44.042454 5040.306152 44.049824 75.789459 45.050728 1065.057983 55.012924 47.371521 56.044735 1206.192261 57.052792 1635.532837 70.062218 4255.765625 70.066467 152.221497 71.905602 67.795319 72.070297 84.948669 72.077896 35853.367188 72.087852 346.879974 72.32476 59.525669 72.612305 34.928905 72.936829 12.14866 73.07515 60.832684 73.18119 18.31403 77.036819 85.465187 79.052155 100.87149 91.05304 946.786133 93.067741 101.01741 95.047806 48.730549 103.053322 73.948257 105.067749 122.825584 107.048286 1070.341919 115.053246 197.012909 117.069138 127.062439 121.063362 208.551224 127.054031 121.201088 128.058624 189.927628 128.064423 120.636909 129.06929 1253.380127 131.047241 86.153839 131.082809 68.073181 145.065018 534.232422 152.06189 35.91547 166.076782 41.823586 178.081329 19.799099 193.101517 190.365646 194.075363 249.19957 196.122009 63.569221 207.080719 97.053932 208.08287 70.042778 208.087479 132.423615 208.095688 68.408974 209.094513 325.516937 221.092239 39.383186 222.103256 129.195297 223.109848 302.873108 225.088943 77.296761 234.099457 56.820793 237.094025 153.449158 238.093948 71.496758 246.101349 58.856949 247.110901 67.241829 249.127426 95.354782 251.106033 47.4175 252.114334 41.849602 259.109619 92.649315 265.120392 68.189659 270.101929 80.632874 271.113129 89.009315 299.108185 84.639008 300.106964 127.634712 301.122009 210.703217 314.131989 106.854828 315.134369 138.739731 316.144684 282.682465 343.168549 319.270782 388.22699 1856.740479 388.248749 61.053722 END IONS BEGIN IONS TITLE=CCMSLIB00016268196 PEPMASS=591.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRX-480773 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cc(Cl)c(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1 INCHI=InChI=1S/C23H19BrClN5O3S2/c24-22-28-29-23(34-12-21(31)27-19-9-7-14(11-18(19)25)35(26,32)33)30(22)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H2,26,32,33) INCHIAUX=JMAGRGYNUBAGRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268196 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268196 SCANS=4290 43.011932 59.755787 105.927788 1046.727173 107.925156 690.048218 132.939499 1246.984863 134.936966 1735.079956 165.069946 624.950623 166.005035 166.004578 166.070114 38.625374 167.086472 259.611755 178.079102 122.02784 179.083542 138.490433 179.087906 116.299065 181.088348 168.670364 181.102936 398.080933 192.08107 155.47258 194.097336 90.824356 205.120285 35.41246 206.078156 27.469234 207.092377 116.116035 219.092102 114.471428 219.099045 74.452698 220.098709 433.326141 221.107422 558.00708 225.061905 299.57373 236.052734 80.566765 246.099686 80.500275 246.103928 59.44191 250.057571 116.935204 250.068481 110.63826 253.081909 232.920822 264.059662 56.368595 278.073456 374.77124 279.083008 1319.891479 314.032471 63.121449 316.970551 42.878155 319.977631 51.284248 325.016083 109.917824 327.018738 154.392838 333.095184 230.078812 345.997803 36.946003 346.005554 64.487831 358.001709 788.121277 359.998718 936.9021 385.877625 29.372385 385.995972 6012.364258 386.014221 75.71151 387.87439 47.593842 387.940948 13.317668 387.993744 7017.179199 388.013977 188.037598 388.449921 29.763683 461.250885 39.047459 512.989502 24.821753 573.98175 75.690941 575.973511 60.31179 591.985779 42.474113 593.973572 57.766232 595.984192 48.230259 END IONS BEGIN IONS TITLE=CCMSLIB00016268197 PEPMASS=494.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162436 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31) INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268197 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268197 SCANS=4291 77.036194 242.420959 91.051704 416.543915 103.053383 900.111328 116.04911 596.585388 117.05658 1139.072388 117.069893 452.115875 118.041626 1092.021118 119.055611 93.93898 119.071609 843.340027 125.014732 566.859131 127.012001 213.079544 129.069717 295.738556 130.064377 635.998718 139.030457 1107.473877 144.068069 124.981346 144.081192 322.323181 145.051941 570.898376 145.064529 7494.796875 145.1465 34.224155 154.042114 790.448975 156.041962 297.524353 156.081497 453.455811 163.033966 102.122032 172.059525 101.163139 174.090225 119.549164 180.057556 6151.394531 182.054977 870.538391 183.090057 130.315048 214.0466 253.478806 227.08194 78.509323 249.083145 112.265251 269.05249 8329.848633 297.084625 12611.25293 298.101501 564.255005 380.114655 83.816948 381.097687 358.613983 383.097595 139.761536 450.120239 5306.618652 494.109985 286.755249 495.100586 69.775848 END IONS BEGIN IONS TITLE=CCMSLIB00016268198 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=11-Keto-beta-boswellic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C INCHI=InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34) INCHIAUX=YIMHGPSYDOGBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268198 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268198 SCANS=4292 41.030716 162.079514 43.010494 225.673798 43.047482 148.596176 55.049198 578.174622 57.065598 247.2285 67.051033 1058.957031 69.030502 476.319061 69.066879 1538.752197 77.035507 91.765213 78.040329 117.284172 79.052048 510.646973 81.067726 2076.157227 83.047043 511.891418 83.083649 997.84137 83.092293 69.91169 91.052475 504.446381 93.06842 1621.828125 95.048378 454.179077 95.083961 4525.314941 97.06308 536.658936 97.100487 316.233582 105.06884 1649.550415 107.048431 170.214035 107.084503 2880.177734 109.06353 566.90741 109.100517 2598.51416 111.079674 231.489273 111.115501 308.332611 117.069633 318.038696 119.084976 2559.00293 121.064392 436.931274 121.100426 2664.48584 123.079597 406.543365 123.116608 1522.665527 125.058884 100.113937 125.096054 218.558594 125.131889 328.461853 129.067368 162.411179 131.084869 1083.882568 133.10141 1533.646606 135.080338 1094.152466 135.11734 1150.005737 136.131866 66.340927 137.095688 544.346863 137.132126 1087.607422 139.07515 106.324066 139.110626 65.643448 143.085571 218.818909 145.062912 71.742043 145.101395 925.439514 147.07814 257.488373 147.116409 1288.396362 149.096375 1654.300781 149.13266 446.407013 151.078476 110.812477 151.110794 390.427216 151.120331 68.677719 153.090408 80.206924 157.101761 355.695435 159.083206 72.654533 159.11676 1177.103271 161.095169 366.237976 161.13295 1109.179443 163.072754 113.833466 163.111893 275.114777 163.145691 303.731415 165.08963 124.250839 169.102982 155.66655 171.118408 326.860199 173.132568 1033.090698 175.112885 351.506775 175.147934 563.78064 177.091812 139.803162 177.127472 211.837555 179.144684 71.913361 183.115768 92.353973 185.133896 339.151245 187.110779 184.13118 187.147369 229.518372 189.126038 157.117767 189.163284 103.928421 191.141113 224.77713 191.179092 283.143524 199.149628 150.759964 201.126205 278.859985 201.164627 237.507446 203.14209 193.766098 205.123154 487.444763 205.156036 92.894875 205.194519 163.1418 207.136337 354.85376 210.134079 78.307175 215.178497 427.615936 219.137817 643.799622 221.154053 148.424774 223.136658 154.536728 229.121811 396.346008 229.160919 117.729111 231.138962 81.099487 233.190384 1111.787842 237.149185 120.19381 243.137726 99.473747 243.212708 334.038635 245.153107 101.616135 247.133011 763.530823 247.206253 245.555008 251.178101 103.408577 257.152863 83.227448 257.19278 72.230209 257.224945 140.954071 261.21817 237.153564 263.163147 72.838104 265.14328 2805.009033 266.140656 156.998489 269.192566 136.232315 269.227081 914.261963 275.160675 117.24395 283.209534 76.930504 283.24292 98.871872 287.235535 250.975464 297.184967 154.665985 297.259003 93.474007 301.25058 109.538857 315.196472 193.281845 333.209717 317.599304 357.241974 217.74617 369.242859 104.049637 375.247986 75.663994 379.339722 89.981483 389.318146 91.910721 407.319 129.631668 407.328827 142.770798 407.334656 509.213684 417.31958 99.905128 425.338135 162.003418 435.326263 426.41745 436.336731 71.349533 453.325775 98.344734 453.336761 727.493591 471.323517 162.981247 471.347229 21506.689453 471.372009 222.7332 472.329376 243.430923 473.321564 81.346451 END IONS BEGIN IONS TITLE=CCMSLIB00016268199 PEPMASS=268.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(+)-Dihydrexidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c(O)cc2c(c1)CCC1NCc3ccccc3C21 INCHI=InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2 INCHIAUX=BGOQGUHWXBGXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268199 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268199 SCANS=4293 43.018322 147.429184 51.023552 551.010681 55.018143 883.009949 63.02351 110.646736 65.03894 1005.810059 67.054749 846.768066 68.997757 55.184978 77.038826 3294.301025 89.038795 151.524261 91.042053 68.511993 91.05426 15565.071289 91.067261 131.18045 92.134895 20.18273 93.069817 146.215149 95.049202 907.457764 101.038338 200.313583 103.054657 1449.084961 105.033737 1034.585571 105.042618 97.630424 114.046021 161.636002 115.053795 1089.304077 117.032974 117.593765 117.0578 841.115112 117.069122 276.774231 118.065102 11243.126953 119.048866 132.694061 123.044067 13167.578125 127.054352 1617.910767 130.073898 116.687012 131.050735 442.598358 137.060638 127.429245 141.069656 1429.07312 144.080826 491.815735 145.063843 260.737579 147.045837 161.72934 149.058136 113.871658 151.055359 172.701538 152.061554 322.587585 155.051147 139.494904 155.060959 244.225845 164.061295 305.892792 165.070267 2477.803955 173.059677 840.556641 176.0578 86.566414 176.065277 151.385269 178.078278 1341.365479 181.101837 352.181519 189.069534 2684.580078 190.077515 6121.457031 191.196884 52.628708 195.081177 241.666489 202.078308 1375.950317 203.085724 4713.046875 203.09668 104.445663 203.104919 31.575726 204.10936 52.621311 205.089386 103.626808 205.101166 17932.195312 205.119705 106.317566 207.079224 171.414413 209.061478 122.886726 210.070724 427.182068 215.085739 4246.855469 216.126511 64.540878 218.073242 1892.17688 223.07338 1013.231689 223.112915 313.8638 231.079956 594.605713 233.096115 15255.095703 236.082077 1792.947754 249.091736 577.482849 251.107071 4418.387207 268.132935 766.776489 END IONS BEGIN IONS TITLE=CCMSLIB00016268200 PEPMASS=405.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=300842-64-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 INCHI=InChI=1S/C21H17BrN4/c1-14-6-7-16(13-19(14)22)24-21-18-5-3-2-4-17(18)20(25-26-21)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H,24,26) INCHIAUX=GXWKSXUPEFVUOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268200 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268200 SCANS=4294 65.03862 2008.135864 77.038231 503.399475 78.032768 66.924393 79.053978 411.206299 80.049034 276.593964 90.04557 151.586105 92.049706 4466.316895 94.064163 404.420441 104.050888 790.271851 106.064926 2560.922363 118.052322 230.517044 129.045105 592.406311 129.055573 81.075607 168.961395 156.186188 183.975204 207.227264 184.984909 569.124268 185.975037 119.634178 195.092789 94.572556 208.101074 119.151657 220.087814 94.537582 234.103241 222.434875 248.114075 77.289772 286.013031 65.131119 298.998535 69.096588 312.01297 394.785309 325.145233 2904.872559 405.071045 24882.011719 405.094238 138.965027 406.214386 20.027534 406.518524 23.193182 407.069672 9395.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016268201 PEPMASS=398.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Deracoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25) INCHIAUX=WAZQAZKAZLXFMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268201 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268201 SCANS=4295 55.055126 134.00119 147.049057 187.379578 303.076935 129.742218 316.082794 232.819122 317.088715 289.446198 332.051025 91.695702 378.070984 1932.203003 383.053192 67.693336 398.078644 1494.494751 400.074066 230.276917 END IONS BEGIN IONS TITLE=CCMSLIB00016268202 PEPMASS=500.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UK-500001 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)NC2CCC(NC(=O)c3c(Oc4cc(F)c(F)cc4)ncc(F)c3)CC2)c(O)cc1 INCHI=InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35) INCHIAUX=OHIUQAZROSYCMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268202 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268202 SCANS=4296 39.023521 123.561928 41.038792 128.202667 53.038288 202.450333 55.054668 101.916611 56.049507 143.758896 66.046371 89.69474 77.038765 2345.154541 79.054054 4307.032227 79.061951 84.013298 81.070045 16307.839844 81.079887 206.192566 81.80233 12.303485 91.052017 75.718315 95.049088 182.773361 98.096512 1606.032227 99.080902 77.248222 105.045532 96.028915 107.048981 7882.519531 107.056267 199.604843 109.065102 176.871857 135.000931 113.254059 135.011841 111.917313 135.025406 48.571167 135.033768 48.02866 135.043961 100015.96875 135.057968 1245.736084 135.242462 31.455656 135.285889 19.024885 135.381363 45.555233 135.467148 12.499017 135.632004 17.398331 135.683029 24.003618 135.705734 10.284884 135.798325 28.61862 135.866516 20.563135 135.89122 14.016442 135.909622 25.245049 135.998764 23.920105 136.122375 53.53476 136.141541 21.451498 137.120544 17.684389 139.029099 108.512756 152.070801 1148.611816 169.024277 102.216263 176.030441 51.986923 196.038406 56.465527 232.134567 339.130127 233.134277 39.556183 251.041214 56.041233 252.027054 5709.734863 269.053864 6984.626953 307.066101 57.158012 349.036896 31.015333 349.116089 18583.150391 349.135406 210.628403 349.15036 26.811295 366.079773 15.007618 366.142609 12582.216797 367.592865 31.024443 367.869965 11.449816 500.178009 89.423157 END IONS BEGIN IONS TITLE=CCMSLIB00016268204 PEPMASS=302.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ocinaplon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccn1)c1c2nccc(-c3ccncc3)n2nc1 INCHI=InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H INCHIAUX=OQJFBUOFGHPMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268204 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268204 SCANS=4298 51.022961 798.35791 67.029457 62.10606 78.033859 24430.146484 78.042725 247.606369 78.570457 17.136253 79.068253 26.312658 96.044708 1889.662476 106.029274 1995.018677 197.082138 72.386177 302.103668 389.028961 END IONS BEGIN IONS TITLE=CCMSLIB00016268205 PEPMASS=513.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2090314 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3 INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37) INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268205 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268205 SCANS=4299 38.014732 42.162827 39.023193 384.899689 41.038742 555.52771 41.043045 18.95575 67.053978 31.818415 69.032944 149.693069 69.069832 9114.140625 69.079361 206.009857 69.127762 29.404839 70.029411 191.045547 70.065125 201.004822 78.033791 422.101288 83.048431 84.060524 84.081009 872.183777 105.044182 285.135559 107.061119 154.623337 112.066681 16.53664 112.075638 10841.235352 112.086304 57.601349 112.092606 35.098049 112.64991 20.441853 112.880981 11.486191 113.119995 14.307318 118.052345 57.805462 121.040871 60.41177 255.057922 50.550598 317.088226 37.931858 336.075623 44.823532 352.097382 69.067024 357.116058 129.845657 358.084808 112.929703 359.079712 24.446739 359.091888 649.131287 372.10025 82.676376 385.110077 127.023315 413.092224 100.3424 428.115112 3895.0979 429.104248 54.374409 429.139221 65.949692 513.023743 33.571163 513.168518 17.855658 513.204468 13410.102539 513.225586 89.311424 513.239685 12.000839 514.181641 18.192471 514.254517 100.704582 514.313416 15.533576 515.228821 56.298519 END IONS BEGIN IONS TITLE=CCMSLIB00016268206 PEPMASS=404.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amibegron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2 INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3 INCHIAUX=RDJQCOBTKKAQAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268206 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268206 SCANS=4300 91.054077 2825.742676 91.063141 88.348877 103.053703 422.666901 105.070297 96.613899 115.054756 293.09079 116.062241 1129.118652 118.065872 803.251099 119.067276 168.880478 119.072838 1894.249878 127.030418 120.435883 127.055122 378.619965 127.062271 43.553104 128.055573 117.371025 128.062286 2547.116455 129.069717 6950.044922 129.079956 258.594025 131.048965 489.171082 131.061752 59.32877 131.085281 8092.34375 131.093857 101.744392 137.013885 84.21199 139.031158 194.549881 141.070251 368.611237 144.056686 440.386871 145.065216 964.943542 146.0728 1137.88501 154.041992 3236.210938 155.059586 303.935577 156.037933 191.911316 157.064636 271.273651 157.076263 1826.21875 157.084686 75.843002 159.080612 10157.922852 175.111237 64.936775 187.076996 44.639404 187.111496 204.224564 205.085342 1122.856079 233.117111 11484.264648 386.151459 669.822021 404.165405 155.427429 END IONS BEGIN IONS TITLE=CCMSLIB00016268207 PEPMASS=417.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DESONIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3 INCHIAUX=WBGKWQHBNHJJPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268207 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268207 SCANS=4301 43.017895 378.243408 45.034416 54.576744 55.017712 514.759766 55.054565 329.35907 59.048836 265.835052 67.053787 117.679756 69.033463 280.482178 69.071899 58.958191 71.049576 124.567307 77.038033 268.816956 79.054512 543.600098 81.070183 532.289856 87.043839 70.684349 91.054276 1332.780029 93.07003 558.33606 95.048996 161.637238 95.084671 506.952728 97.027451 92.375832 97.064941 329.121735 101.023239 177.62767 105.06987 1501.713379 105.084358 48.172836 107.049728 270.967438 107.08551 846.426941 109.064812 384.410614 109.10038 134.301773 111.04512 56.116604 111.081215 110.457542 115.038315 93.103447 115.053078 254.178818 117.05645 53.22823 117.069771 530.71875 119.085609 1338.439331 120.057816 95.812805 121.054253 69.273376 121.064644 4735.113281 123.044044 111.20974 123.080009 244.220093 128.06163 171.588684 129.070465 507.628296 131.053253 49.42094 131.085693 565.173523 132.057632 124.624191 133.099365 47.187054 135.080704 1674.317993 137.061066 257.463165 139.078293 188.541336 141.053192 131.590302 141.061584 79.500023 141.070648 83.761032 142.076767 162.745514 144.058899 92.526657 145.064865 748.775757 145.101837 308.361237 146.074738 65.355927 147.080643 5869.349609 147.087128 130.579239 149.061981 55.320339 149.09639 204.203537 151.077225 110.603775 153.068268 76.384552 154.075912 141.597778 155.086365 250.906311 157.065643 135.638199 157.100723 198.930939 158.071167 500.439819 158.087708 53.314308 159.080124 901.482117 161.095551 723.014954 163.075714 241.374313 165.069672 80.424507 166.091965 58.616726 167.07077 79.102043 167.085266 63.684975 169.064148 153.634933 169.086868 75.484138 171.080505 1850.766968 173.096191 2583.069336 179.084183 45.273602 181.084808 114.524132 183.08046 39.813221 185.095932 407.993164 187.110809 239.817368 189.089752 70.770744 191.108414 55.088676 192.092087 209.728958 195.079575 115.155853 197.096207 409.330383 199.113052 256.290863 201.091232 68.780861 207.118134 325.484222 208.089813 75.321587 209.096313 135.00737 210.104416 440.369354 211.112259 1002.601074 215.105499 187.105515 217.103256 58.31599 219.080063 64.286629 221.095383 191.221909 222.107056 70.702408 223.110748 545.130737 225.127243 2212.42334 227.137421 92.475952 235.110016 288.630585 237.128296 515.884338 238.128036 43.795326 239.108612 117.634026 239.143433 478.825287 241.159729 371.765076 247.149017 95.004814 248.119614 152.314545 249.128036 341.58609 251.142624 378.892334 252.151077 58.023579 253.121201 163.666214 253.170166 67.090523 259.147308 143.302277 260.116486 63.502956 261.128601 159.792236 263.108582 154.974579 263.142792 786.36731 265.148041 67.089882 265.159058 2127.833984 267.139404 209.380249 275.142914 180.746811 276.11203 67.309692 277.159668 753.848389 280.146729 75.148483 281.152557 372.890961 283.166016 124.832848 287.141754 159.419052 287.147217 65.546585 292.146362 115.864227 293.158325 346.596283 295.168915 458.981812 305.152588 312.695404 311.164612 65.474541 323.160553 55.591808 323.165955 422.940491 341.170074 182.070618 399.216797 240.391403 END IONS BEGIN IONS TITLE=CCMSLIB00016268208 PEPMASS=335.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Progabide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)CCCN=C(c1ccc(Cl)cc1)c1c(O)ccc(F)c1 INCHI=InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23) INCHIAUX=IBALRBWGSVJPAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268208 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268208 SCANS=4302 35.999977 98.983429 41.039467 253.53624 43.054173 129.129395 44.013702 1029.602051 86.06002 2811.372803 86.066689 101.883522 125.039391 108.339729 138.013763 154.936783 138.035889 205.794952 170.05275 77.850433 250.044144 763.157959 252.038986 153.205566 318.069611 494.303345 END IONS BEGIN IONS TITLE=CCMSLIB00016268209 PEPMASS=432.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163416 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)COc1cccc(C2CCCC(NCC(O)c3cc(Cl)ccc3)C2)c1 INCHI=InChI=1S/C24H30ClNO4/c1-2-29-24(28)16-30-22-11-5-7-18(14-22)17-6-4-10-21(13-17)26-15-23(27)19-8-3-9-20(25)12-19/h3,5,7-9,11-12,14,17,21,23,26-27H,2,4,6,10,13,15-16H2,1H3 INCHIAUX=UPMCSBJEHWPRBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268209 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268209 SCANS=4303 77.038017 736.614563 79.055023 950.601257 81.069756 2622.816162 91.054321 3389.050293 93.06971 1755.622437 105.07003 163.433868 107.049347 3137.949951 109.065331 96.572166 115.053856 266.260925 117.069832 1369.25354 118.064735 3241.507324 119.079674 117.720398 121.06488 2880.499756 128.061066 219.557632 129.069626 1344.829346 131.049225 768.504028 131.060211 94.166016 133.064926 673.654114 139.029953 251.171738 142.077545 953.609375 145.064819 2855.395996 147.042099 272.619385 154.042038 11293.385742 154.050308 172.643295 155.086014 165.851715 156.038589 1457.561157 157.101746 1206.77478 158.071915 587.137634 159.080841 2788.898193 159.116684 1085.423218 172.053543 219.925354 172.088089 504.949463 175.112152 283.745087 185.107162 966.655334 187.111755 7768.477051 193.086411 3296.591309 194.072372 652.468079 215.105865 324.702423 414.182465 312.00174 END IONS BEGIN IONS TITLE=CCMSLIB00016268210 PEPMASS=382.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ansofaxine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1 INCHI=InChI=1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3 INCHIAUX=QKYBZJLEMOZFFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268210 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268210 SCANS=4304 42.034138 684.59668 44.049519 87.603325 46.065731 162.175491 56.050121 277.662567 58.065388 40597.019531 58.07489 482.015289 58.171036 19.196974 58.286179 81.375565 58.53664 18.985306 58.847843 16.64324 59.063801 211.617722 59.072834 79.076714 59.300636 18.376276 65.039253 227.267746 79.054657 188.014359 81.070122 88.632507 91.024796 37.054276 91.05423 6112.871582 91.062828 67.788872 91.068184 67.190704 91.136597 37.609947 109.064507 340.4039 119.049332 19503.376953 119.060905 585.095398 119.90892 31.580711 267.125336 56.721687 281.141083 72.713943 282.147797 229.097565 364.224945 120.389687 END IONS BEGIN IONS TITLE=CCMSLIB00016268211 PEPMASS=514.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR-236478 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(Cl)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C25H21Cl2N3O3S/c26-16-5-8-22-21(13-16)30(25(33)34-22)14-23(31)29-11-9-15(10-12-29)24(32)28-20-7-6-19(27)17-3-1-2-4-18(17)20/h1-8,13,15H,9-12,14H2,(H,28,32) INCHIAUX=YCSGMUUYINWGHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268211 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268211 SCANS=4305 84.080765 1674.644409 94.064377 280.706696 112.075462 4555.049316 112.088013 79.323792 113.074165 125.717697 169.982208 4291.858398 171.978134 877.25238 197.977768 8929.342773 197.990692 40.980827 199.974152 1307.102905 225.972443 4039.803467 227.9702 689.081909 228.058105 582.979736 289.108704 1198.317383 291.105682 218.072174 337.039948 174.557816 END IONS BEGIN IONS TITLE=CCMSLIB00016268212 PEPMASS=492.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159867 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3cc4ccccc4cc3)cc2)cc1 INCHI=InChI=1S/C32H26FNO3/c33-29-7-3-4-24(19-29)21-34(20-23-8-12-27(13-9-23)32(35)36)30-14-16-31(17-15-30)37-22-25-10-11-26-5-1-2-6-28(26)18-25/h1-19H,20-22H2,(H,35,36) INCHIAUX=QSJFYUMMLTWEOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268212 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268212 SCANS=4306 107.049042 307.298126 109.044861 8492.203125 115.05407 103.298126 135.043839 4971.022949 141.070175 11503.808594 141.080399 150.696518 216.082474 3371.177246 242.081589 2579.795166 END IONS BEGIN IONS TITLE=CCMSLIB00016268213 PEPMASS=300.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10555271 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1 INCHI=InChI=1S/C17H21N3O2/c1-3-22-14-6-7-15(13-5-4-8-19-11-13)16(10-14)20-17(21)9-12(2)18/h4-8,10-12H,3,9,18H2,1-2H3,(H,20,21) INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268213 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268213 SCANS=4307 42.028725 161.162918 43.013283 376.051361 44.045113 6117.855469 44.051189 194.27742 54.03019 344.676758 78.033577 31.542231 80.048439 204.363358 84.043175 71.289871 91.051979 67.213531 93.055656 59.532406 104.047607 121.491959 106.063057 110.919937 107.047974 16.393267 109.051704 71.772255 115.053719 972.745178 116.0494 193.210876 117.05677 378.674347 117.069473 70.462067 118.055832 121.225258 118.064468 1104.498413 118.085724 32.028831 120.043579 275.874451 129.068787 68.421738 130.062469 57.909367 131.049484 18.756035 131.068253 68.255539 131.073288 37.107677 132.081085 414.918671 133.050186 88.414742 133.064392 176.407303 134.060333 536.984619 139.055405 54.747643 140.049622 269.572601 142.065842 1953.335083 143.049164 114.1092 144.0439 148.601349 144.076813 131.546997 144.081604 186.70874 145.07486 272.943848 146.059113 462.493134 148.043961 29.744217 148.075485 89.164589 152.04924 129.997589 157.075867 1649.081787 158.083664 2964.017334 159.066208 109.102623 159.091278 34.680996 160.075699 1352.500244 162.055878 17.785955 166.064972 38.243637 167.056351 34.719688 168.068817 44.123531 169.076218 702.926208 170.05957 2243.525879 174.090958 88.5056 182.083542 353.327057 184.064682 65.385811 184.075027 182.386124 184.101166 81.014526 185.071716 1091.409302 186.05394 59.151657 187.061111 39.01313 187.086487 9077.283203 187.106216 43.099991 188.105453 59.358738 189.074356 90.990303 194.055954 48.240017 195.046951 86.289474 195.054306 211.707153 198.090698 1454.610107 199.106949 33.073425 200.095901 246.492203 210.081161 339.841553 211.086563 4033.814209 212.055786 55.033302 212.068909 126.463425 212.105194 149.07753 213.065613 785.782104 213.101608 770.641479 213.110687 83.4869 215.106247 25.462105 215.117966 23587.439453 215.129761 67.42128 215.157822 17.753977 215.914551 10.259682 216.49762 43.884888 216.633865 28.473995 217.681656 27.227362 227.082184 72.679855 228.087494 219.506287 229.088074 43.463001 229.096161 1332.110474 229.134064 204.49498 239.118179 2858.003906 239.134644 19.019522 240.101425 114.765724 240.114349 41.82439 241.096771 426.569855 257.12854 13966.626953 283.143066 185.661163 END IONS BEGIN IONS TITLE=CCMSLIB00016268214 PEPMASS=372.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baricitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268214 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268214 SCANS=4308 38.01067 83.944611 39.017784 482.366821 41.033775 426.393555 42.028374 218.889404 54.03083 1378.421021 56.046154 68.179024 66.03157 8215.282227 67.026817 1858.241821 68.047241 5125.304688 69.052757 70.934509 93.043739 6722.450195 93.055649 47.074646 93.770042 21.543365 94.039383 209.65625 95.016663 88.370911 95.059486 6796.351562 104.047668 345.575439 105.043938 2065.999023 107.060165 420.990051 118.039909 2917.458008 118.052071 87.408173 121.076355 82.517105 122.027 444.073578 123.0895 262.416595 129.044052 86.628082 131.06076 1755.590332 132.055237 2862.0979 132.075317 61.767715 133.051819 159.055374 134.070969 1136.363525 141.041565 106.161827 142.051315 65.776985 143.048553 234.160446 144.054825 1507.168335 153.043655 148.796799 157.063477 1040.080444 158.057663 553.828674 159.066345 12131.155273 160.042694 577.709839 160.062653 164.574326 168.055481 152.457184 170.059158 433.195984 170.070694 119.09301 174.085449 93.159653 182.059509 29.268433 183.066696 522.860291 183.080017 52.293247 184.074799 974.377686 184.082932 126.762718 185.083694 198.664948 185.477158 35.355972 186.077408 23958.777344 186.093628 184.619781 187.052856 1056.335571 189.051086 51.837242 195.068497 111.923096 197.070526 53.183689 197.082245 565.760437 210.070114 69.624901 210.077911 2879.935791 210.091141 57.969921 211.058716 67.64138 212.094193 299.649628 222.074356 151.686966 223.088486 30.088238 224.093613 901.309875 225.087646 67.121323 234.07959 188.190552 236.089981 121.504791 238.092316 207.725906 239.105118 389.224457 249.087997 312.683777 250.782669 11.153924 251.103912 48428.453125 251.113953 49.410637 251.124359 237.006073 251.991562 23.919445 252.459656 24.084475 262.095581 25.94458 263.10553 193.999588 267.095215 268.116089 278.115967 549.775574 280.130707 650.425171 281.129913 14.952766 282.728729 24.554649 331.096863 127.739746 371.861145 13.783943 372.001587 88.581345 372.123657 29084.509766 372.145691 242.518188 373.00769 24.036894 374.110382 36.038418 374.136749 71.602219 END IONS BEGIN IONS TITLE=CCMSLIB00016268215 PEPMASS=337.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Y-20811 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(O)c2c(C)cc(C(=O)O)cc2C)cc(-n2ccnc2)cc1 INCHI=InChI=1S/C20H20N2O3/c1-12-4-5-16(22-7-6-21-11-22)10-17(12)19(23)18-13(2)8-15(20(24)25)9-14(18)3/h4-11,19,23H,1-3H3,(H,24,25) INCHIAUX=QSAHHFJAWATNBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268215 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268215 SCANS=4309 42.029697 119.774399 43.015106 105.383453 65.036842 146.955917 69.041817 333.975861 77.036751 495.495789 79.052246 627.953674 89.036461 217.658401 90.045441 696.865051 91.052711 1789.287964 91.059982 205.347549 103.053284 1256.837769 105.069084 1914.80188 105.07943 106.636688 107.084061 664.834106 109.065666 155.414886 116.049423 296.123627 117.056877 1416.859741 120.055557 54.258884 121.062614 135.833191 130.06427 3404.282227 130.071716 66.002556 130.08847 22.204382 131.06105 242.385712 132.079834 353.372162 133.06488 1259.721558 145.075989 181.813538 156.068283 526.432251 157.076248 3793.669678 158.05896 64.462189 158.100433 100.324379 159.091705 1957.936768 174.07634 75.176155 179.084885 103.346664 185.041901 20.901413 185.070969 14695.405273 186.277679 17.820242 187.086609 3077.582764 192.094009 157.275024 205.102478 81.272697 209.095749 146.871048 233.098557 46.915615 233.10672 92.364677 247.124313 226.259369 249.138611 34.137131 263.15506 162.455856 273.138245 168.947281 291.148041 618.566406 303.114105 421.694 305.126221 1034.097046 319.143311 5890.431641 319.986755 13.469488 321.123077 34.697903 337.154938 22150.863281 337.177338 130.503937 339.466217 12.361071 339.676178 33.76302 END IONS BEGIN IONS TITLE=CCMSLIB00016268216 PEPMASS=508.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12852913 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1 INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36) INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268216 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268216 SCANS=4310 44.04446 31.211121 55.050934 310.89325 56.046383 211.310989 65.036079 91.98378 66.039742 82.181755 67.039375 394.855743 70.063972 61.3913 77.036751 1098.732056 80.048363 204.518829 81.056145 148.411026 82.048622 37.279682 82.063362 13748.375 82.07016 176.94072 83.061455 58.772377 84.042465 989.407898 84.079391 1132.172363 92.047493 86.739807 94.064369 271.453003 95.048653 152.522675 96.080444 98.734398 102.045883 72.357643 102.835876 71.95208 103.053513 5156.976562 118.052071 88.422821 132.068344 225.753723 136.075027 163.623856 137.077072 70.942436 138.910233 96.338799 138.979782 76.105759 138.994858 77.366081 139.008575 18.737387 139.018036 330.800232 139.030746 151835.71875 139.04509 4569.036621 139.057068 18.061924 139.373337 372.407562 139.380463 412.248383 139.455215 15.238753 139.65596 20.848959 139.687943 31.779613 139.763123 19.277388 139.819336 31.472212 139.840912 21.661444 139.863632 17.326633 139.876556 34.868397 139.903122 36.120308 139.998642 30.625116 140.021988 98.520256 140.132385 36.127953 140.277374 26.245026 140.38855 45.683937 140.523468 11.86429 141.027557 21482.892578 141.039871 322.067474 141.185059 12.477612 141.374786 19.97928 141.50325 10.381247 142.565735 29.732912 148.087463 849.156128 154.043533 122.817451 186.101929 509.495605 214.102203 72.38028 220.029724 18.065189 220.088928 3784.907471 222.085663 603.915771 222.104813 6271.615723 222.13736 25.584028 223.094589 47.325768 223.12439 74.485199 223.586121 13.032155 224.118561 66.201805 225.102921 170.257278 256.102966 109.356636 259.119354 78.566795 268.111206 70.793716 271.099213 97.696312 282.125031 118.621925 286.109131 331.636169 297.131439 78.576866 297.139069 230.500961 298.155487 521.121582 305.139282 99.819077 312.168915 120.623665 325.165741 918.346008 353.169708 127.128525 382.127289 104.231163 397.14502 65.791901 435.158905 56.165947 451.189178 7667.655762 451.211945 51.656349 451.248901 23.283087 452.243683 63.190399 463.189301 77.943436 465.20578 4724.963867 467.229889 22.889214 480.215698 4564.113281 482.216278 70.205383 508.221863 5736.205078 508.25351 65.452164 END IONS BEGIN IONS TITLE=CCMSLIB00016268217 PEPMASS=400.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AL 1965 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1N(CCN2CCC3(CC2)OCCO3)CCN1c1cc(Cl)cc(Cl)c1 INCHI=InChI=1S/C18H23Cl2N3O3/c19-14-11-15(20)13-16(12-14)23-8-7-22(17(23)24)6-5-21-3-1-18(2-4-21)25-9-10-26-18/h11-13H,1-10H2 INCHIAUX=MMTXDKNRPSSVDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268217 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268217 SCANS=4311 39.018871 157.882965 41.033314 290.85437 42.029224 2105.373291 45.029339 109.470825 53.035091 64.660294 55.038403 191.094147 56.046215 1337.323975 57.041866 95.313583 58.062092 2850.127686 67.051445 93.516937 68.047386 2141.391357 70.062805 20526.890625 70.577583 23.61972 71.047058 112.723953 71.058044 61.637802 79.052353 68.073021 80.048019 85.123512 83.047607 1088.702026 94.064117 100.594238 99.04303 125.587334 99.054947 482.988251 101.07003 412.278992 108.07917 429.561462 115.077316 38.154537 125.070869 1394.180664 125.077644 109.550369 151.018341 559.872192 153.033417 297.752167 170.118286 380.418396 171.971359 280.204834 173.968277 148.892273 174.987305 59.074886 177.034363 84.998161 185.987106 392.153229 188.004257 594.858826 189.997009 76.511909 197.987183 83.707687 212.002731 100.434074 215.995575 152.490814 229.029129 190.763947 231.008881 262.637299 255.008759 2379.19873 257.003784 486.486267 257.02417 31013.082031 257.043396 171.847641 257.882843 39.80304 258.208923 24.604721 258.345215 21.145878 259.021545 6993.649414 259.03244 40.075314 274.051941 280.816223 285.830048 49.425251 286.050995 30977.007812 286.069916 176.906601 287.03418 61.588631 287.2258 16.475082 287.56015 33.377827 288.047485 7234.769043 338.080444 254.572418 400.118256 1106.434448 END IONS BEGIN IONS TITLE=CCMSLIB00016268218 PEPMASS=362.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=532959-63-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(c3ccccc3nc2N)n1CCCCNS(C)(=O)=O INCHI=InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20) INCHIAUX=YZOQZEXYFLXNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268218 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268218 SCANS=4312 42.028545 243.782257 43.036999 819.531921 44.045113 272.761108 55.05098 1073.549194 70.062851 19529.6875 70.071838 85.258194 71.077263 91.398842 71.082886 116.285164 72.06736 122.416191 72.07901 2733.594482 78.983261 1171.286499 84.0793 111.385353 86.094772 191.689804 96.010651 933.495239 108.01062 9704.058594 108.02108 258.672455 110.007851 84.9711 114.033188 1842.279541 131.061081 1405.32373 141.009323 41.483616 141.04451 3342.693359 144.069183 173.789993 145.075409 161.10788 150.058289 3852.11084 157.065582 252.235092 158.070358 742.138306 158.786362 22.042387 159.05481 81.672447 159.076187 155.273605 167.05957 102.383423 169.074203 583.821655 170.081177 293.755341 180.057251 66.231224 181.063065 66.658966 184.074875 1148.103516 185.074753 83.583809 186.102158 199.647415 196.087448 1453.376099 197.082016 4573.98877 197.096451 167.456802 198.090347 4874.666016 199.357056 20.37187 208.087128 91.242775 210.088867 89.285164 211.097656 9485.94043 211.116684 135.587677 212.121979 143.660904 213.050888 83.341034 213.089859 99.329483 213.113663 60365.878906 213.130234 413.472382 213.53833 62.534069 213.547073 59.799282 213.61348 17.62813 214.1707 28.556839 214.274139 24.184969 214.646744 47.314064 214.6577 10.585742 214.786575 12.757226 225.1138 16802.023438 227.236618 32.799614 237.114441 331.742798 239.129196 10306.068359 240.161346 78.084778 253.144608 8528.211914 254.140442 2136.909668 255.155197 92.341034 255.716431 18.971098 267.160645 699.945129 268.155884 167.820786 282.17041 1058.487915 283.187714 65.356453 284.189911 359.359558 307.12088 180.391159 334.132233 134.474548 335.134888 82.699417 362.057739 84.853363 362.08844 97.683998 362.131866 473.764252 362.165009 208051.90625 362.1875 13118.185547 362.433716 45.100193 362.45578 22.828516 362.475464 51.042389 362.526306 35.857418 362.566925 35.198452 362.657898 11.0 362.717957 306.516388 362.729126 603.003845 363.352539 34.500965 363.491119 33.955677 363.521576 23.129097 363.584961 17.85742 363.659332 44.158001 363.704712 47.198452 364.270081 24.013485 364.37674 18.100193 364.790588 35.913292 364.871582 20.543354 364.915344 17.62813 365.414825 10.828516 END IONS BEGIN IONS TITLE=CCMSLIB00016268219 PEPMASS=522.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EVODENOSON [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1 INCHI=InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28) INCHIAUX=SQJXTUJMBYVDBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268219 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268219 SCANS=4313 337.136108 200.655655 337.143616 50.65966 522.206665 2675.14209 524.134827 17.296982 END IONS BEGIN IONS TITLE=CCMSLIB00016268220 PEPMASS=414.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB-5083 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268220 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268220 SCANS=4314 41.033314 79.18634 63.022785 72.481323 65.036201 1260.868042 68.046837 177.12822 79.053047 385.609039 80.047592 257.131531 82.064384 197.365799 91.043098 74.084206 91.053024 50388.613281 91.064796 610.866028 91.330101 60.351524 91.336105 49.99868 91.471252 42.216671 91.688782 28.473213 91.741623 26.52387 91.858788 32.101284 91.945053 28.243265 91.954018 18.490221 92.046432 68.796028 95.058884 325.626678 106.064163 1262.455566 110.060036 140.756348 116.046982 18.557259 117.058678 69.510292 120.054123 47.04192 121.063034 27.581612 123.054573 400.571777 123.074944 77.85833 129.055466 79.492928 130.064804 1282.822876 132.080261 241.474258 137.071091 261.796295 141.071396 100.428787 144.080124 255.320007 150.0672 138.287537 151.073914 57.261772 156.069336 110.928818 156.079742 44.420013 157.075897 497.958008 158.058929 151.55835 168.0811 570.478638 173.07045 70.06321 173.091705 26.447411 183.05722 16.519268 185.107864 160.636536 197.083252 105.975174 203.083527 57.55426 204.087311 35.814171 220.113739 54.226448 222.127884 136.022324 234.100571 60.24229 236.120056 47.964844 245.106339 246.33728 247.121628 127.368324 249.111115 169.471848 249.116837 100.807938 250.121063 479.80954 278.115265 255.77179 279.124512 1301.561157 280.131989 5449.722656 280.14563 96.682472 292.11908 16.292019 293.139191 510.95105 307.118134 304.941528 322.122986 58.161171 322.132141 143.671524 323.138702 601.041138 339.158325 601.027222 341.175781 6793.561035 367.154877 1419.631714 368.145477 83.84449 369.170471 1550.923828 371.186493 15461.192383 372.910614 11.03394 373.780518 15.060686 384.181244 1694.561523 384.205963 20.538517 397.126312 41.061783 397.16626 19010.673828 397.190216 144.654907 397.224518 20.77726 398.226562 18.112082 414.193085 3793.261963 END IONS BEGIN IONS TITLE=CCMSLIB00016268221 PEPMASS=492.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dicloxacillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1 INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) INCHIAUX=YFAGHNZHGGCZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268221 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268221 SCANS=4315 43.013412 46.13858 114.033424 61.862949 160.043488 31.852257 161.0439 39.731274 182.02533 278.558838 314.995361 74.232933 332.973907 79.39814 332.983459 72.544685 END IONS BEGIN IONS TITLE=CCMSLIB00016268222 PEPMASS=470.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dicloxacillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1 INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28) INCHIAUX=YFAGHNZHGGCZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268222 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268222 SCANS=4316 43.013115 338.036682 53.035591 139.328842 70.064644 53.210648 87.02504 639.467712 96.044083 109.211266 114.036591 7174.94873 114.047462 89.995476 116.069939 31.159309 126.054688 43.813473 142.031998 283.825195 155.067047 45.039925 160.042572 4794.901855 161.040054 160.076981 162.00946 68.334 183.972031 134.95018 195.97438 113.863197 197.969604 158.699173 197.98645 771.012878 199.984314 302.506287 211.965744 1606.492554 213.962097 337.396942 225.000229 97.756012 239.998901 661.253174 240.994705 110.173798 241.994476 297.715485 253.977066 185.719589 255.008667 53.677265 255.995895 271.995331 264.993866 44.653183 267.006866 232.591339 270.982971 48.489468 310.998718 1464.543579 312.994568 582.665588 END IONS BEGIN IONS TITLE=CCMSLIB00016268223 PEPMASS=425.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CGP-57698 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O INCHI=InChI=1S/C24H25FN2O4/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30) INCHIAUX=BFNAFTJCDGWFMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268223 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268223 SCANS=4317 39.017815 392.053772 41.033787 1151.644287 43.049904 1045.19458 55.014301 1467.154053 55.050953 13746.251953 57.065804 315.834106 69.031082 562.141052 69.06736 6664.80127 69.082596 120.010048 71.047783 122.399124 81.057144 88.375801 83.083939 14466.623047 83.091621 106.913307 85.099731 1917.821289 85.114929 56.473652 87.07888 2780.357666 91.052559 230.404022 93.033066 289.720428 94.064102 402.693726 105.0317 273.681396 107.02951 279.652802 108.043648 1062.030273 109.051537 4206.042969 111.079613 5212.416016 120.034447 67.069069 120.043869 1105.366821 121.038376 98.303131 122.059517 1717.57605 122.065666 203.148315 129.090729 1978.560669 133.044357 8794.015625 134.039627 10081.499023 134.053528 528.802368 134.096222 61.683315 136.039352 1389.823364 136.054428 228.084381 140.049789 4611.450684 146.041397 2005.700195 148.054993 2188.257812 157.945892 36.063259 158.040283 3684.459961 160.028503 69.06147 160.056122 114288.875 160.07106 1592.738892 160.632874 85.154556 160.790375 90.756706 161.01152 38.304634 161.048309 592.269653 161.063477 262364.375 161.078751 10070.169922 161.168503 95.430382 161.432465 618.602844 161.440369 597.12738 161.689987 65.018616 161.716873 33.148502 161.802414 38.298183 161.861984 26.144379 161.886688 30.274382 162.05014 80.656647 162.195129 23.496717 162.22583 64.503906 162.247864 30.913578 162.550842 40.735558 162.646332 33.761898 164.050842 329.059204 168.064011 85.898567 174.072433 258.729645 178.066391 7874.452637 178.122696 68.365654 178.149567 24.110113 186.071365 72.231651 186.09317 29.482967 190.084366 369.637451 198.07106 807.819763 200.087311 419.526306 200.109924 84.032578 202.122757 4547.677734 211.053436 115.522774 212.105515 208.012253 219.130264 90.038177 220.133438 1439.824097 224.087204 2662.638672 227.099594 285.92865 228.082977 82.145004 228.121262 82.694206 234.070724 100.224022 235.081024 58.2216 242.135742 644.115845 248.130234 192.801544 249.084198 152.244095 251.097031 907.316956 252.082031 6174.753906 252.103058 214.119492 252.118576 238.826385 253.708588 20.284533 267.094116 1178.866699 269.031311 60.799664 269.108734 94693.054688 269.128448 2154.366455 269.819244 38.133064 271.377625 28.296808 278.085663 2397.56958 291.093018 1843.29834 295.087708 13238.765625 305.109985 66.172516 337.171875 1587.867554 360.126007 68.566116 361.171539 4220.900391 371.153564 78.237251 379.136169 133.20137 379.181946 76401.242188 379.205261 1868.954346 379.364929 49.848209 379.478333 26.71398 379.74762 90.426476 380.543304 71.760719 380.853302 67.42511 381.273315 68.071922 381.561066 36.683102 390.170776 274.278595 407.176392 7583.166016 425.186798 1965.403076 END IONS BEGIN IONS TITLE=CCMSLIB00016268224 PEPMASS=591.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lecimibide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1 INCHI=InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39) INCHIAUX=TVXOXGBTADZYCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268224 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268224 SCANS=4318 39.017811 1316.704712 39.020546 193.348663 41.033562 2655.764893 41.039383 207.050812 43.049805 1245.276245 44.045067 11303.538086 55.050522 539.260559 57.066879 21294.189453 57.076031 356.01059 57.131279 211.714737 67.052078 405.554504 69.067764 13275.891602 71.083778 242.764343 84.079247 1759.646606 86.095284 64907.234375 86.106674 1966.822266 86.149521 338.82431 86.165207 250.655167 86.176468 474.453186 86.182922 382.842163 87.091858 182.833786 97.101006 202.782562 98.094864 275.346985 100.111702 865.890564 101.040955 1975.581665 112.075363 1960.263184 114.127708 391.750031 116.143272 1862.161133 128.030701 1213.609619 128.143341 18462.361328 128.156799 300.579895 129.034653 270.641846 130.046051 2767.969482 142.046082 474.319946 142.159378 540.753418 156.025894 683.348083 165.069321 227.375198 167.085129 1301.298828 168.175278 2656.611084 169.177734 283.532806 173.052704 224.1884 182.191406 1013.896423 184.041794 253.222855 184.050842 190.428589 184.058807 263.921783 184.068054 285.91745 184.079453 231.916534 184.116776 275.946686 184.128784 326.479126 184.13588 296.113464 184.144196 496.031036 184.150223 275.331726 184.164474 486.923248 184.172989 739.011902 184.179153 748.322876 184.187317 376.403473 184.206696 1575327.5 184.223404 52225.960938 184.237869 335.797302 184.323242 3223.295898 184.332458 1244.59436 184.410828 313.315277 184.4263 513.619385 184.59021 230.15477 184.600418 3642.187988 184.608734 966.28125 193.089172 2792.791016 194.096802 5292.383789 195.103989 3010.684082 196.108582 525.34021 198.111053 228.931519 199.069351 199.866364 210.185959 573.848145 216.177536 216.180923 219.092087 409.580078 220.1008 1402.023682 221.107697 6312.858398 222.111481 772.647949 234.113678 354.054901 241.115601 711.925232 252.072113 3263.497314 253.066025 246.96698 253.080109 42500.28125 253.100021 771.611206 253.174316 191.82132 253.215347 394.82135 253.225647 283.339233 254.072006 398.649536 255.076263 1541.367065 260.130768 215.895828 265.07959 869.494446 271.161652 1161.584595 283.161957 244.599136 321.133148 204.794037 321.142761 61297.710938 321.165253 1882.657837 321.302185 452.325867 321.312103 227.894974 323.138428 2908.159668 339.225342 7707.163574 340.22818 1938.863403 341.232391 230.990005 351.189941 257.322876 364.148346 3319.507324 365.151703 1226.791016 366.153381 215.400742 436.279114 19478.050781 462.259338 2017.297729 463.260681 772.150696 591.293091 331.441833 END IONS BEGIN IONS TITLE=CCMSLIB00016268225 PEPMASS=587.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quiflapon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(OCc1nc3ccccc3cc1)cc2 INCHI=InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39) INCHIAUX=NZOONKHCNQFYCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268225 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268225 SCANS=4319 55.051044 62.961563 57.066902 234.828598 63.019238 53.087399 77.037186 38.340054 90.044342 115.187531 115.053284 391.030548 125.015053 28676.8125 125.028206 373.101746 125.33873 24.634708 125.346214 17.155989 125.860741 12.321676 125.902618 16.298681 127.011856 5299.078613 127.1688 18.515078 128.048477 194.165421 129.052734 67.854637 130.064407 377.389648 142.064651 1834.190796 143.057709 58.722294 143.072983 39655.820312 143.079742 142.898804 143.08699 860.794678 143.419769 37.692448 143.426559 38.776836 144.848038 16.21884 146.060791 66.283073 156.077744 81.759422 156.988785 28.019598 158.060898 63.62735 160.074265 253.53035 164.013916 81.453415 171.102875 55.739162 174.03685 1158.903076 176.013077 97.112106 176.055893 43.039722 177.026001 78.891487 178.029755 269.040863 184.076157 319.522186 185.078461 115.206566 185.0849 396.755493 186.092239 87.177567 190.068893 70.873047 202.084671 143.238998 217.056076 502.481262 218.062485 651.891357 228.103058 48.22514 245.051086 94.285385 246.056854 518.523987 248.070251 53.118542 254.036957 183.238266 263.057251 244.025269 264.06778 726.299133 266.063232 148.030914 267.069702 296.563354 268.053131 187.446686 269.057495 202.210892 285.103455 124.900131 286.109924 215.545303 300.022461 375.440369 302.039734 4454.398438 303.032257 70.246979 303.059875 174.518219 304.037659 1256.668823 309.090515 242.198624 312.103607 60.752129 314.038849 33.491222 318.083557 243.222992 319.089142 1537.92627 326.09494 111.574036 329.16626 271.592743 337.085205 224.787521 342.068787 475.287506 344.468811 17.35203 352.100006 61.956219 354.088745 139.952194 355.096039 243.034149 357.160553 46.570671 362.14621 316.992096 370.067505 1079.34314 371.072968 1843.796021 372.065521 123.81221 373.071167 419.96283 373.154388 276.525665 376.155121 40.617817 388.076416 6250.117676 388.092102 62.304684 388.120117 54.374367 389.057953 62.030628 390.072662 1550.39209 405.128296 948.758972 406.134247 1133.902588 411.124847 1096.464966 413.118286 201.422272 439.152954 238.372986 439.160095 128.386932 443.098633 11272.834961 443.121674 205.796158 443.136261 55.486897 444.138672 859.199402 445.328888 32.222633 445.944092 29.632498 447.708435 34.484791 453.173218 855.63269 454.180939 920.203796 455.166534 66.235283 456.165558 116.045502 469.165985 119.507195 485.136414 92.211281 486.149902 181.773941 497.162994 1199.555664 498.168854 1202.12915 498.214355 85.179245 499.149261 85.447746 513.142517 563.538269 515.13562 217.614166 530.144165 1592.040894 530.538879 19.469252 531.106995 57.31168 531.150269 9289.171875 531.17865 82.188583 531.203125 15.044869 532.178284 69.503792 532.889282 13.616661 587.215088 2108.458984 589.407593 90.910194 END IONS BEGIN IONS TITLE=CCMSLIB00016268226 PEPMASS=353.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=220619-73-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C=CC1CC1(C)c1cc2c(cc1)C(C)(C)CCC2(C)C)=CC(=O)O INCHI=InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26) INCHIAUX=BOOOLEGQBVUTKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268226 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268226 SCANS=4320 55.050877 856.094055 69.067375 2921.594238 81.067398 268.95575 183.116257 1863.187134 197.132477 372.41983 215.177963 149.796661 223.147583 434.665649 238.166733 164.279709 253.195587 715.4646 265.159943 277.112549 283.169159 765.973816 END IONS BEGIN IONS TITLE=CCMSLIB00016268227 PEPMASS=414.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=604769-01-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3cc4ccccc4cc3)CC2)nc1 INCHI=InChI=1S/C19H19N5O4S/c25-18(22-26)16-12-20-19(21-13-16)23-7-9-24(10-8-23)29(27,28)17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11-13,26H,7-10H2,(H,22,25) INCHIAUX=MUTBJZVSRNUIHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268227 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268227 SCANS=4321 56.040073 125.0 56.052471 201.0 68.050529 1086.0 69.058655 566.0 77.039162 95.0 94.042229 94.0 108.058151 134.0 109.05143 85.0 110.034416 69.0 118.999268 129.0 122.037338 313.0 122.070923 203.0 127.053406 1004.0 136.049866 188.0 137.046005 418.0 145.064758 91.0 148.04985 83.0 149.043335 124.0 155.054962 830.266541 155.0672 215.0 155.404678 73.0 161.045654 318.568176 163.062119 127.0 164.938675 11.0 177.02066 33.0 178.106842 62.0 180.059387 143.0 189.075851 77.0 191.015274 159.0 191.091812 443.0 194.075623 108.0 222.097839 206.0 254.996964 11.0 355.190155 72.0 381.101105 130.0 396.111572 95.0 896.233765 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268228 PEPMASS=474.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sapitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1 INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29) INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268228 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268228 SCANS=4322 42.036552 140.70993 44.051418 480.76709 44.057846 39.957142 55.055801 635.058838 69.07077 261.089783 83.070229 125.835136 84.081444 2548.928711 96.081299 8273.0625 96.090591 107.345207 101.071365 2357.671875 124.075233 749.608948 155.118088 3202.765381 229.035248 83.167847 320.049225 133.149017 320.060577 12976.167969 320.08786 70.01796 320.119598 28.201372 415.132751 363.131805 474.17276 656.386963 END IONS BEGIN IONS TITLE=CCMSLIB00016268229 PEPMASS=390.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2567730 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)c1nc(-c2cn(CC3(F)CCOCC3)c(C(C)(C)C)n2)cnc1 INCHI=InChI=1S/C20H28FN5O2/c1-19(2,3)18-24-16(12-26(18)13-20(21)6-8-28-9-7-20)14-10-22-11-15(23-14)17(27)25(4)5/h10-12H,6-9,13H2,1-5H3 INCHIAUX=HJELJNZAIGIJPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268229 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268229 SCANS=4323 37.010414 80.934563 39.025673 529.299805 41.041576 1143.513428 47.030979 323.140198 55.019772 109.211159 55.057156 387.615662 57.03513 292.579468 57.071449 2100.249756 59.030632 4483.807617 61.046165 638.178528 65.04007 511.83783 66.034554 73.998276 67.055222 3422.649902 69.04557 59.712669 69.071106 2008.836426 72.045967 87.071747 73.045799 1581.002075 77.039543 228.636215 78.035843 166.622116 79.055573 1112.300659 80.049339 96.269966 82.065208 76.09446 83.04995 1153.982056 85.0448 99.412247 87.061043 4707.024902 89.040543 2789.149902 91.029671 269.428558 93.044075 155.761505 94.067223 98.230804 95.050133 130.511078 96.056602 129.815033 97.065231 1494.671265 99.062119 362.178101 103.029861 110.185661 103.055595 349.007446 105.044678 905.516113 105.070442 143.864807 107.059677 95.545525 108.054207 59.269192 116.049026 102.735001 117.057846 274.239777 117.071396 1244.101196 118.040367 581.38147 118.065834 150.072617 119.060715 46.220913 120.057655 163.019989 124.077385 66.088051 130.038239 110.805328 130.066849 183.829834 131.060608 53.870655 131.070358 86.0411 132.056 934.23584 132.080292 220.960983 133.041611 163.197464 133.073914 70.723854 134.069595 89.199463 143.062439 135.717346 145.051285 1212.494629 145.062256 126.052261 145.07576 149.472763 146.072067 106.259727 148.086166 62.5214 150.072998 121.458687 156.067993 173.322708 157.051697 43.418991 157.076569 1074.164307 158.059097 80.226486 159.068558 66.383232 161.081802 104.341583 170.070343 131.054291 171.067139 132.027802 171.078171 82.114746 172.074783 148.646408 174.101105 325.214325 184.087189 687.507629 186.105728 193.954788 188.092651 64.370262 191.093155 206.91066 196.078415 46.990253 201.113953 1377.735229 203.094818 326.535187 203.132187 74.942902 205.110123 74.996361 207.093597 368.221405 211.098297 227.780411 214.096664 137.755157 218.105118 94.039711 219.123962 138.403473 225.115768 68.242592 242.08989 80.728188 245.128815 186.382629 257.139008 76.250565 261.115173 1305.856079 267.158447 78.839226 270.163422 45.753834 274.166687 3075.5354 290.165863 749.672485 297.172119 425.041718 304.156189 133.001892 317.17746 11772.862305 317.197205 43.292492 332.151917 179.199646 334.168396 250.836884 335.187988 362.305634 347.186249 233.791138 370.223389 3471.789062 374.202209 88.43148 389.84549 48.968163 390.158081 88.517311 390.207642 148.861191 390.230774 56300.667969 390.255554 424.687592 390.495209 40.998447 391.392517 48.908817 391.496979 34.18029 391.969971 31.494164 END IONS BEGIN IONS TITLE=CCMSLIB00016268230 PEPMASS=500.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EVODENOSON [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1 INCHI=InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28) INCHIAUX=SQJXTUJMBYVDBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268230 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268230 SCANS=4324 39.025673 154.651031 41.040833 165.932419 43.019871 63.372494 57.036186 139.474411 58.067158 434.969086 72.080956 73.947052 79.05513 88.287193 82.066292 146.293427 84.045387 681.955811 85.029037 2689.153809 105.069901 193.903229 107.072678 63.691143 109.0513 210.194809 120.080841 55.16877 132.080551 61.189285 140.071274 583.77356 147.054642 86.553337 149.066925 128.007553 172.059814 127.547729 173.069931 553.220093 175.085709 299.091614 186.070267 130.608353 186.07605 494.824524 190.109802 180.540161 199.078598 28.610815 212.085068 86.333435 213.101257 20.444128 214.107147 76.734604 225.106781 37.613647 226.110413 81.188957 228.088623 40.966969 228.121796 202.218079 229.083557 60.952793 238.106461 35.752678 240.125198 222.406326 255.099014 4393.679199 256.092438 106.455887 257.150299 310.87674 271.166199 268.549622 283.130615 6243.26416 284.511169 17.186745 297.10553 158.589325 315.156525 12171.148438 315.16922 197.082733 315.187378 22.4804 337.14151 70.876396 357.167664 92.260048 415.167511 206.703537 468.197998 280.753601 500.226349 1407.554932 END IONS BEGIN IONS TITLE=CCMSLIB00016268231 PEPMASS=425.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eprosartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29) INCHIAUX=OROAFUQRIXKEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268231 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268231 SCANS=4325 44.983265 87.656013 51.025215 96.075562 53.040588 550.03772 57.070404 158.395569 67.055084 54.623779 68.050865 124.962646 69.070412 79.526199 77.039719 872.560425 78.034721 2117.711182 79.054947 806.454224 80.049919 4201.739258 81.03492 144.349548 84.081467 1015.166443 85.012283 143.880981 91.054176 334.758881 92.050079 37.112587 95.01413 141.909134 95.050804 46.613121 96.045303 216.73262 96.081009 121.10022 97.010834 6967.177734 97.021408 101.375343 106.02903 1795.110474 106.036308 54.659199 107.041611 79.007584 107.049568 27932.96875 107.061768 295.611511 110.989693 143.425659 111.025871 81.083321 117.070358 82.804192 118.041763 50.417557 118.05172 113.223671 118.065155 110.505219 119.060699 770.617737 120.068817 954.521851 121.011658 506.290192 124.039558 2034.556885 124.047646 48.161522 128.050232 82.749367 128.062668 62.940166 129.069489 120.012955 130.064545 102.164536 132.067474 137.559357 133.075485 200.116974 134.018799 65.78315 134.98938 63.390076 135.02562 562.117188 135.031799 75.956306 135.044205 25399.4375 135.058212 151.478088 135.092026 86.84481 137.107407 455.487823 141.067749 96.600601 147.056168 65.388077 148.023102 77.462029 148.058365 82.731033 153.100037 117.263748 161.02977 284.388458 161.106781 291.379333 162.036255 877.476196 163.123322 5344.898438 163.131332 85.909592 164.058075 853.210388 168.080276 130.771622 170.099594 84.632187 174.040115 186.004715 177.101212 124.884911 179.119202 75.491234 185.041702 113.186646 189.04248 80.848038 189.049942 42.003967 189.102798 362.243591 189.107407 61.491554 196.077087 122.411224 200.057693 39.072292 201.047791 894.438843 202.06337 122.532715 204.073654 90.085533 205.09639 125.832893 206.10347 283.522095 207.097763 50.717766 207.113174 14028.560547 207.131577 101.506935 212.128876 83.321846 213.036865 66.355164 214.087845 58.166519 225.13797 57.659554 230.055771 77.588562 231.047485 282.768616 237.06134 28.582575 240.067047 256.996765 243.058975 48.577679 244.102737 1757.415649 245.110764 1970.13623 246.107071 72.327843 246.131104 50.746422 247.106537 43.2388 253.170532 82.876091 254.106033 74.72776 258.077606 100.386147 271.142914 126.079666 272.097504 2397.106445 272.114227 51.762611 274.113098 122.022041 275.098724 70.490845 278.061951 154.126892 290.109161 537.755432 296.0755 233.063293 296.147614 123.530945 297.160828 1000.952087 323.139679 178.146957 333.139526 205.06337 333.144745 96.431122 341.139648 363.9758 341.150269 4290.493164 341.172394 63.913544 346.166168 66.935104 361.136871 287.780762 379.147858 1544.2771 389.129883 69.009995 397.159424 74.148628 407.14325 1371.638062 407.160675 60.19421 425.153381 3252.416016 END IONS BEGIN IONS TITLE=CCMSLIB00016268232 PEPMASS=497.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosmetpantotenate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(NC(C)C(=O)OC)Oc1ccccc1 INCHI=InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27) INCHIAUX=HUWUHKIPYXWUPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268232 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268232 SCANS=4326 43.019711 30.170444 55.019577 43.947807 59.05336 48.570271 66.032982 33.257576 85.065079 107.177315 87.044792 652.670593 88.040062 370.133667 95.048813 99.845467 98.024101 212.169785 114.055099 273.784363 124.075668 457.740875 126.053108 493.868195 130.049606 78.228821 142.086929 322.161133 160.013336 493.245331 182.044937 67.280479 184.098709 54.014748 216.123077 696.112061 238.104752 1889.068726 238.123413 26.313057 282.047211 385.084076 497.171539 30.762363 END IONS BEGIN IONS TITLE=CCMSLIB00016268233 PEPMASS=475.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fosmetpantotenate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(NC(C)C(=O)OC)Oc1ccccc1 INCHI=InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27) INCHIAUX=HUWUHKIPYXWUPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268233 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268233 SCANS=4327 43.019928 126.302658 44.052799 50.8377 55.018414 101.888832 57.071575 80.069359 59.014202 236.384247 59.052151 124.95752 67.055145 290.244843 67.059998 72.159714 69.071281 183.859741 70.029564 386.355927 73.029938 63.220646 85.065498 390.860962 87.044426 3634.090088 88.039772 2369.360596 95.049156 390.651764 96.082008 165.724548 98.023911 963.933289 98.030731 78.777069 100.03981 69.542831 103.077026 48.97699 104.070847 285.908539 112.074486 113.751968 113.060585 397.669434 114.055206 1086.098022 114.090988 53.329887 124.075844 937.804993 130.050003 992.998901 130.088181 20.693285 142.086212 835.750183 175.015121 564.131836 184.097763 237.662888 198.111404 385.728363 200.048172 57.289932 216.122925 7332.90918 259.073608 47.092228 475.324646 25.926649 END IONS BEGIN IONS TITLE=CCMSLIB00016268234 PEPMASS=434.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lumicitabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26) INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268234 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268234 SCANS=4328 37.010597 105.437691 39.025627 431.702362 39.029064 175.404312 41.041374 2098.800293 43.056683 5863.979004 43.065666 39.443085 69.046593 158.500336 71.049896 1407.126465 83.02932 1042.367188 89.060875 477.7995 95.024628 662.290039 99.024109 101.184036 112.050537 9921.830078 113.046913 164.83876 119.009048 73.864372 129.03511 130.836273 146.999832 392.583008 165.010788 56.62825 253.06424 788.428528 325.102081 52.857025 END IONS BEGIN IONS TITLE=CCMSLIB00016268235 PEPMASS=436.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB-5083 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1 INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28) INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268235 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268235 SCANS=4329 43.056843 851.00531 89.060806 132.812958 112.050682 1052.030518 END IONS BEGIN IONS TITLE=CCMSLIB00016268236 PEPMASS=410.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162835 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1 INCHI=InChI=1S/C23H31N5O2/c1-5-28(23-20-22(24-14-25-23)27-21(26-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26,27) INCHIAUX=OMGXSVMUPGUWHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268236 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268236 SCANS=4330 66.047241 273.366791 77.039696 60.46307 79.053734 74.853455 91.05497 112.463074 94.041855 715.016235 109.065544 109.365913 122.035812 2186.567383 137.059631 13641.601562 137.07309 172.951492 204.122833 332.405762 205.122131 2339.928711 206.140945 129.097305 218.138351 463.646881 220.158035 93.609756 410.252991 546.308716 END IONS BEGIN IONS TITLE=CCMSLIB00016268237 PEPMASS=482.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161733 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nccc(N(C)C(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3c2cc(Cl)cc3)c1 INCHI=InChI=1S/C25H21Cl2N3O3/c1-15-23(24(31)25(32)29(2)19-10-11-28-22(13-19)33-3)20-12-18(27)8-9-21(20)30(15)14-16-4-6-17(26)7-5-16/h4-13H,14H2,1-3H3 INCHIAUX=XEVIOGIJAOMNEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268237 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268237 SCANS=4331 45.035793 124.822006 89.038879 1234.365723 125.015327 217090.8125 125.028847 8586.147461 125.069557 32.733452 125.362549 18.011181 125.873543 17.055904 125.920868 35.033543 125.95285 31.455725 126.179993 33.677547 127.012367 24088.773438 127.024094 179.143555 127.663086 15.277728 139.087067 8196.236328 140.437988 38.133274 204.04361 89.255363 288.033447 258.528778 316.029327 29066.236328 316.052765 41.377457 316.966461 11.444545 317.014526 69.039536 318.026184 10465.254883 329.059875 3506.00708 329.077698 52.355095 329.106201 133.632828 331.05777 1438.547607 454.106232 270.194916 482.102417 94.777275 END IONS BEGIN IONS TITLE=CCMSLIB00016268238 PEPMASS=341.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MEDROGESTONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3 INCHIAUX=HCFSGRMEEXUOSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268238 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268238 SCANS=4332 39.026348 122.238533 41.041225 188.13591 43.020309 4304.786133 43.05698 166.127365 53.040466 144.072891 55.019924 398.738251 55.056217 657.757446 57.071457 733.139954 59.050274 250.466553 67.055428 2027.871826 69.033768 129.962234 69.070694 502.980865 77.039246 761.880432 79.055168 1808.464844 81.070831 2193.664551 81.080666 61.341068 83.04985 1524.73645 83.086441 148.784561 85.065147 976.934387 91.054794 2507.900146 93.070335 2138.799805 93.076424 103.099518 95.056252 61.452145 95.086212 1888.088867 97.065262 3846.693848 99.081123 410.800537 103.057152 127.827003 105.070236 3875.595703 105.083618 42.609638 107.049026 648.680664 107.085876 2993.437744 107.093338 125.368523 107.099525 64.091843 109.065033 319.018036 109.101318 8403.083008 109.11953 65.436531 109.12854 42.069653 111.080376 202.578369 115.05513 89.027367 116.062828 297.83078 119.085777 2728.830322 121.064819 898.671204 121.101402 2625.462646 121.229515 34.997066 123.08091 641.870605 123.116859 1469.259766 125.096512 156.475143 127.053978 60.707653 129.069778 201.518524 131.08577 1078.053345 133.063828 360.717712 133.101685 1800.445312 134.073303 63.536331 135.079926 193.44162 135.116806 830.706482 137.094711 495.195526 137.100723 92.649406 137.132812 78.791191 139.110779 86.808083 141.069351 212.80954 143.0849 524.890625 145.063263 132.372192 145.101761 1383.928955 145.11969 61.410202 147.080963 933.603516 147.116882 1862.929565 149.09639 1777.272949 149.132248 665.825562 150.093063 94.763573 151.111893 856.994446 153.127319 131.338745 155.083099 117.67012 156.093048 431.889526 158.07196 105.738876 159.077499 208.859848 159.116638 1111.883423 161.096497 1419.323853 161.130447 276.421387 163.111237 1071.169067 163.146469 307.409393 165.126602 387.566071 168.09285 61.560101 169.075089 53.140602 169.100662 364.352051 171.115997 652.040344 172.089752 109.548897 173.132217 1162.662231 174.10257 109.416557 175.111496 2317.603516 175.14888 176.168945 177.126984 1874.790161 182.110504 67.894653 183.115433 218.88327 185.097488 138.421906 185.131577 525.418396 187.112091 2013.297485 187.147888 119.023865 188.121094 85.43042 189.12735 2962.480957 189.160492 75.299553 191.107101 69.22438 191.143173 644.038635 193.122833 67.760185 197.130981 89.168503 198.105072 83.036179 199.148132 425.611847 201.12796 217.933395 201.162933 128.393402 203.143295 319.545166 205.157578 188.595505 212.150406 93.427353 213.128586 208.072205 213.165985 145.743942 215.142197 384.335876 215.17868 197.839935 219.176926 85.263817 223.151047 67.053909 225.127243 78.970551 225.164719 197.49826 227.144287 273.496277 229.158401 72.695206 231.175247 202.671249 239.179596 313.450592 241.158691 79.900879 241.194351 262.965393 243.172699 445.829559 245.188995 108.823235 251.179993 56.605427 253.159348 232.154129 253.192429 96.601967 257.188629 359.989655 265.194366 129.163437 267.174377 67.295372 267.21344 66.400063 279.211639 54.552017 281.226562 284.942108 282.195068 99.984917 283.195587 45.712124 283.204773 662.051514 294.195923 34.616547 297.221924 172.658707 299.197998 82.686462 299.228546 174.826279 299.237823 640.24469 313.217957 93.276855 323.238983 692.660583 324.233551 79.00412 341.233459 70.554962 341.24826 3805.912598 341.268951 75.341949 END IONS BEGIN IONS TITLE=CCMSLIB00016268239 PEPMASS=335.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMIFLOXACIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 INCHI=InChI=1S/C16H19FN4O3/c1-18-21-9-11(16(23)24)15(22)10-7-12(17)14(8-13(10)21)20-5-3-19(2)4-6-20/h7-9,18H,3-6H2,1-2H3,(H,23,24) INCHIAUX=RUXPNBWPIRDVTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268239 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268239 SCANS=4333 58.065277 580.735413 70.065605 280.019104 148.056671 132.527985 175.067688 307.175568 216.069458 99.801521 261.128693 1688.931885 END IONS BEGIN IONS TITLE=CCMSLIB00016268240 PEPMASS=464.314 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160929 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNc1c2ccc(-n3ccc(CCC(=O)NCCN4CCCCC4)c3)cc2nc(NC)n1 INCHI=InChI=1S/C26H37N7O/c1-3-12-29-25-22-9-8-21(18-23(22)30-26(27-2)31-25)33-16-11-20(19-33)7-10-24(34)28-13-17-32-14-5-4-6-15-32/h8-9,11,16,18-19H,3-7,10,12-15,17H2,1-2H3,(H,28,34)(H2,27,29,30,31) INCHIAUX=USAVJXBLQJXTSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268240 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268240 SCANS=4334 84.080002 70.798927 112.111931 360.896362 181.076614 53.107136 210.103012 74.570221 294.172211 1123.633179 294.185242 35.271957 295.16684 40.430408 295.184937 69.845291 308.18631 26.624622 379.22406 1108.167847 464.313385 519.700195 465.311462 88.324265 END IONS BEGIN IONS TITLE=CCMSLIB00016268241 PEPMASS=484.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nicergoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC12CC(COC(=O)c3cc(Br)cnc3)CN(C)C1Cc1cn(C)c3cccc2c13 INCHI=InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3 INCHIAUX=YSEXMKHXIOCEJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268241 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268241 SCANS=4335 42.035923 142.800919 44.050014 783.471619 70.065987 290.246796 82.063187 275.230286 144.080734 156.469742 158.098526 145.31192 167.073044 190.877975 168.079391 810.647766 170.095673 235.443466 181.088379 822.676575 182.096344 2138.619629 183.941879 67.968811 185.955246 94.242203 193.088821 92.745872 194.097366 408.906403 196.099319 375.191742 196.111465 162.973404 204.07666 119.546791 206.095261 406.48761 208.111511 845.512878 210.128296 573.667908 211.122314 1877.828247 220.111801 1130.885986 220.131546 48.402756 221.119476 91.211006 223.121857 850.435059 234.116867 174.442871 235.124054 663.548889 238.145248 121.117432 249.138641 1603.532471 251.154984 5255.785156 252.70314 24.652292 267.145752 310.355042 268.152863 645.384705 297.024963 85.285324 411.070892 212.446457 437.074371 2184.929688 438.060272 127.004593 439.071899 1002.7229 452.097565 15572.620117 452.124298 232.857819 454.095123 7431.950195 END IONS BEGIN IONS TITLE=CCMSLIB00016268242 PEPMASS=380.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2312075 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1cc2c(cc1)nc(Oc1cnc(-c3ccccc3)cc1)[nH]2 INCHI=InChI=1S/C20H17N3O3S/c1-2-27(24,25)16-9-11-18-19(12-16)23-20(22-18)26-15-8-10-17(21-13-15)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,22,23) INCHIAUX=RGFBZLBLQNVLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268242 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268242 SCANS=4336 51.023022 152.995972 52.018307 1384.093384 77.038689 919.676331 91.040871 110.449509 101.038734 90.580231 103.054123 2172.269775 104.037102 68.491714 104.049446 2781.06958 105.03376 108.030754 105.056587 126.000107 115.05471 654.519714 117.072548 80.041115 118.052368 139.701218 127.054138 7169.093262 128.050034 445.353973 128.063095 256.609955 134.047455 140.532715 141.06044 127.010399 142.066055 308.142944 144.053864 104.358635 145.065033 254.950775 154.065399 7628.135254 154.073639 65.600418 154.082047 84.862473 155.062012 461.095764 155.080536 104.158829 155.08844 125.863998 156.07753 242.448227 169.052094 81.709724 172.075516 73.661316 218.029846 87.216209 245.105621 49.570023 246.109497 91.923676 258.105347 78.484108 259.109344 152.191269 259.116516 64.359871 286.096741 492.545563 287.105804 19230.699219 287.128601 109.980385 335.078217 82.042328 352.074585 3983.069824 380.082397 50.408466 380.106384 9813.360352 380.128448 153.928452 382.099548 184.511292 END IONS BEGIN IONS TITLE=CCMSLIB00016268243 PEPMASS=307.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10506031 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1 INCHI=InChI=1S/C16H22N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,13,17-20H,8H2,1-4H3 INCHIAUX=RQEQDAFOHWDQKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268243 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268243 SCANS=4337 37.006603 86.455643 38.98317 113.815407 39.022663 603.169617 41.039139 898.976379 41.932564 10.308669 57.069935 6471.180664 59.013069 211.308289 60.044575 687.595032 67.041718 109.312508 68.050377 130.431458 77.038239 433.910736 78.033546 451.296906 80.049408 618.81488 91.0541 2877.546875 92.049301 286.474762 94.027962 117.182777 94.065033 506.159851 101.038246 329.760437 102.033447 278.073242 103.053558 313.060944 104.049309 1196.332397 105.050529 106.90873 106.028725 208.017838 115.055069 93.193069 116.04998 194.994598 117.057457 1197.531128 118.064957 13507.435547 118.07988 26.0469 119.048897 1988.610596 119.061264 176.665634 119.074142 118.759903 128.049164 4734.006348 129.032913 1500.628418 129.058685 305.784088 130.028931 1337.966309 130.048996 241.018204 130.065186 795.940674 131.029312 70.351212 131.049301 227.405289 132.043808 869.217041 132.082108 202.610977 133.05191 5230.240723 143.072998 181.651291 144.067368 439.880768 144.080704 2846.007324 145.053177 548.151611 145.075958 6268.890625 145.997437 39.767559 146.059952 17649.972656 148.040176 126.941765 154.063889 90.499641 155.059967 3976.052979 155.06958 196.126892 155.07814 12.702446 156.044586 8759.463867 158.023315 1963.567383 158.047089 3793.01416 158.057327 380.309601 160.077042 130.412598 162.055862 139.258011 171.054428 377.152496 171.062164 80.514481 172.040848 412.040955 173.04631 841.299927 173.07103 17895.382812 173.083649 177.988495 174.054565 10631.635742 174.095261 66.427612 176.035049 660.293518 183.055161 6035.236328 184.039368 11296.976562 188.070312 930.213806 190.049957 2045.600342 200.05867 307.453278 201.017822 41.166973 201.042282 168.543793 201.066071 55964.382812 201.083389 366.363373 201.47821 14.044162 201.485367 14.874271 201.572678 26.14345 201.745941 10.882976 201.86113 35.515461 201.943588 43.29995 202.048233 603.715942 202.474503 31.915367 206.08165 326.099823 216.065765 3592.732178 233.080109 17.070141 233.092529 17329.507812 233.110535 110.345718 289.151306 129.455948 END IONS BEGIN IONS TITLE=CCMSLIB00016268244 PEPMASS=378.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quilostigmine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC2(C)c3c(ccc(OC(=O)N4CCc5ccccc5C4)c3)N(C)C12 INCHI=InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3 INCHIAUX=IIFRKALDATVOJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268244 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268244 SCANS=4338 42.034233 37.10347 44.049858 2313.17749 44.055489 61.557976 58.06543 245.070557 77.037643 63.964462 89.038902 76.059029 91.054054 921.082703 103.054939 88.762573 105.068939 901.519409 105.076256 49.09911 115.053993 5421.472168 115.067772 36.267147 116.049217 1011.103943 117.069771 11436.935547 117.083939 103.835052 132.079971 320.957794 133.066177 435.815948 140.049469 755.918152 140.107254 11.076038 142.041473 75.449715 142.054688 167.720505 142.065125 31763.792969 142.077713 421.43396 142.082703 91.313156 142.197052 45.190899 142.549454 25.405323 142.810532 17.032188 142.881866 14.102228 142.899323 14.278712 143.059097 137.274872 143.160156 27.996822 143.187256 31.524719 144.082001 172.847763 145.051697 670.848267 145.089828 46.804821 158.096909 244.361252 159.104355 538.908386 159.987625 42.595772 159.995422 53.585682 160.004379 34.847485 160.02623 18.051521 160.034912 34.902679 160.07547 44929.339844 160.084808 191.845367 160.090469 237.24852 160.451477 23.234009 160.723511 32.890751 160.893127 28.600182 160.927963 12.712771 161.02359 27.394205 161.057495 13.240019 161.157898 34.605652 161.175812 13.781154 161.228958 13.042777 161.342682 11.202367 161.465912 13.56307 174.091904 655.156372 187.099777 475.479919 188.069946 45.246658 188.10881 119.358009 278.155853 235.676178 293.164612 79.034286 320.142883 49.388409 320.154144 495.196716 321.160217 2963.164795 322.15097 21.570213 322.156921 339.56131 335.175903 1747.751953 336.173859 215.721466 347.162445 92.187691 347.175751 2254.921387 347.198456 49.928085 348.166534 49.603909 END IONS BEGIN IONS TITLE=CCMSLIB00016268245 PEPMASS=552.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Saredutant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1 INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37) INCHIAUX=PGKXDIMONUAMFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268245 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268245 SCANS=4339 42.034328 153.949158 44.049873 374.347534 50.01532 32.364902 51.023312 84.201721 56.049126 196.021866 58.029316 46.182217 60.044258 84.428566 68.049995 97.252945 69.057167 155.152496 70.065254 778.203674 77.038727 3057.745117 77.04538 34.283146 79.054245 34.028465 81.057533 27.566107 84.080528 256.758972 84.085541 33.774105 91.054405 570.68042 91.069817 39.298061 94.065079 1888.241943 94.07283 62.10453 95.049675 145.990692 95.085648 33.229042 96.053032 80.952095 103.054306 591.910339 104.849388 41.057644 105.017395 84.471191 105.024635 61.403522 105.033569 36888.472656 105.045746 428.24176 112.074997 218.657623 115.053947 65.454887 116.065399 50.600761 117.069115 115.975159 118.06633 178.627579 128.06311 164.201859 129.068939 110.923195 131.08551 922.713928 132.08194 44.386539 134.059616 85.429161 136.075409 362.175323 143.085144 88.552788 145.065308 27.134739 145.08873 40.835506 148.075729 94.349487 155.061096 57.450874 158.976593 313.388458 160.113846 42.815155 160.973358 147.596069 162.018356 30.318428 162.024078 40.695183 162.093185 29.208103 163.032211 168.946426 164.027908 26.592716 164.038513 461.731537 166.036285 60.584568 172.113541 96.376007 174.127289 1035.382568 188.141129 38.139805 190.122299 1267.432495 190.139282 28.796576 193.06427 38.060326 196.993286 48.926693 199.007065 308.874512 201.005005 182.230331 202.003799 58.946568 204.015839 30.380316 213.004211 30.763531 228.033966 6394.777344 228.052261 65.797142 230.03093 3922.929932 230.049759 248.902054 232.046997 133.664948 240.031387 38.975502 242.049316 53.822987 244.0466 28.528423 249.022919 40.100513 251.020447 28.206928 254.042572 58.248394 254.04895 266.738098 256.047211 111.711006 260.060974 26.671452 266.158356 27.956942 292.17038 271.515594 304.065643 1642.399902 305.059326 31.976799 306.034546 46.35849 306.044281 704.22998 306.062714 1037.772705 308.042938 498.523956 308.055359 28.086506 320.047821 54.422325 320.060089 2052.571289 321.047546 59.690414 321.085358 27.647577 322.056824 1116.773926 322.070404 75.442947 332.059479 792.910217 333.055481 54.681541 334.046875 34.28788 334.054413 161.956802 334.061768 279.758057 334.076111 2534.124512 336.072906 1629.40332 336.091705 66.715919 345.094208 43.315632 347.08783 69.181137 358.112427 3192.351074 360.109406 2223.344482 360.133118 54.368515 363.102509 7256.228516 363.127533 45.194057 365.099945 4599.263184 375.103821 81.249031 377.102417 29.504408 417.149902 115.874916 419.148529 91.891586 462.124268 39.495125 462.137421 146.205856 462.143127 63.76894 463.139191 34.988235 464.131165 69.732246 464.139679 55.723183 493.161835 95.01738 493.181122 3218.615479 495.156097 29.867281 495.179413 2490.62085 495.209961 31.916481 552.217896 388.617249 552.233093 37.975536 552.238953 36.821201 553.190735 31.951666 553.215881 44.972782 554.216064 633.564392 556.214722 90.77475 END IONS BEGIN IONS TITLE=CCMSLIB00016268246 PEPMASS=456.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lumicitabine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26) INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268246 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268246 SCANS=4340 43.055336 81.339317 134.031662 245.877853 257.036469 44.868698 398.175842 115.562195 400.148438 41.615894 436.124573 516.844727 456.125305 61.152 456.130585 151.093933 END IONS BEGIN IONS TITLE=CCMSLIB00016268247 PEPMASS=573.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Usistapide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1 INCHI=InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40) INCHIAUX=WSYALRNYQFNNGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268247 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268247 SCANS=4341 42.03418 131.395309 50.016052 82.679031 56.049053 1336.640381 65.03878 64.248215 68.049248 640.217346 77.038803 2163.93457 82.064499 287.244354 83.073044 817.418884 84.070045 50.114712 91.054214 7050.239258 93.069672 778.541016 105.033958 236.558884 118.064613 187.33551 121.015999 34.08823 121.028793 54.534222 121.043152 44.267696 121.064865 45290.011719 121.07753 692.556702 121.161201 29.096296 121.733566 47.230232 121.985268 45.353001 122.030426 19.016199 122.16256 10.506922 122.848564 20.046597 122.962944 14.500856 123.079659 55.393566 147.101501 111.206291 149.059769 9440.62207 149.082504 92.407379 232.132355 237.639969 249.052628 3926.49707 348.121033 51.804798 368.125854 4008.877441 368.142334 206.249588 368.161346 53.339771 394.141846 82.919899 423.169708 648.674133 458.173309 197.795227 513.215027 5287.371094 514.267456 42.18203 514.863586 41.220421 573.235901 9587.451172 573.26001 202.869019 573.275574 19.804487 576.471619 16.900135 END IONS BEGIN IONS TITLE=CCMSLIB00016268248 PEPMASS=567.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4134195 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C28H28F6N4O2/c1-17-7-5-6-8-21(17)23-22(16-35-25(36-23)38-9-11-40-12-10-38)37(4)24(39)26(2,3)18-13-19(27(29,30)31)15-20(14-18)28(32,33)34/h5-8,13-16H,9-12H2,1-4H3 INCHIAUX=ONQLQNSIWJUKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268248 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268248 SCANS=4342 42.033703 333.270966 69.070183 72.737305 84.044266 860.971436 110.0597 72.446159 110.071373 95.916847 125.070534 80.042068 168.109253 130.244873 225.113739 102.576942 227.130707 135.473404 228.111267 96.158516 239.126892 194.557968 242.133133 90.701515 253.143387 245.321457 255.059738 1418.4021 269.141998 579.394897 272.140839 672.744202 283.155792 850.35321 284.163849 936.242371 286.154236 177.10997 296.083313 62.321442 297.136475 333.678131 297.144958 106.581688 311.152863 106.845581 338.096741 333.701874 523.193604 702.703491 547.220642 78.132469 567.219788 17742.380859 567.250427 87.170273 567.694946 16.328815 568.295227 63.711067 568.34967 31.04879 569.527649 13.223473 575.418335 105.313393 END IONS BEGIN IONS TITLE=CCMSLIB00016268249 PEPMASS=338.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxycodone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1 INCHI=InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 INCHIAUX=BRUQQQPBMZOVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268249 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268249 SCANS=4343 43.018265 28.12845 79.020775 58.819679 123.081764 32.47036 140.06572 14.762103 199.027725 20.177036 338.130432 58.074642 338.137268 565.146362 END IONS BEGIN IONS TITLE=CCMSLIB00016268250 PEPMASS=490.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nirogacestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1 INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35) INCHIAUX=VFCRKLWBYMDAED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268250 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268250 SCANS=4344 43.054817 2268.733887 55.054413 4376.207031 72.081009 33349.828125 72.659851 10.625787 142.159134 35818.113281 167.066284 2458.919922 349.182861 2558.375488 END IONS BEGIN IONS TITLE=CCMSLIB00016268252 PEPMASS=443.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1155419-89-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O INCHI=InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31) INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268252 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268252 SCANS=4346 57.070091 667.545837 77.038177 579.614075 103.055557 212.627502 117.070648 183.675247 118.065002 4767.541016 128.049133 451.449249 143.073883 106.745018 144.080704 12192.611328 145.071945 78.237228 157.052231 457.584351 171.067795 76.595329 171.985214 35.157619 172.031265 46.391819 172.040619 44.269886 172.060028 56.165825 172.0755 72633.164062 172.091812 705.842529 172.151428 44.732639 172.74176 21.668642 172.863113 10.741771 172.900284 13.379906 173.154846 18.331799 173.438217 34.39999 173.64389 20.569237 173.678131 22.550386 184.073761 300.763428 184.079742 212.130737 198.091522 647.627319 208.077423 410.125 222.089676 67.634895 223.099472 1518.280518 273.11676 119.966728 295.090576 65.968994 295.123322 69.478477 297.100403 102.801422 297.138702 111.638367 298.106018 41.007263 298.114136 23.784004 298.123688 111.251083 299.118042 245.827438 300.125366 609.413635 310.111145 1607.233398 313.134338 5966.191406 315.149078 13460.149414 315.174896 62.551605 318.604126 29.805714 323.119171 84.447525 324.122192 410.125061 325.133667 17119.193359 326.1521 29.783155 326.370544 26.745613 343.144684 5705.911133 343.161682 115.012772 369.123749 141.126526 387.134186 46.135094 399.207031 9620.84082 399.228363 174.701797 443.187622 32.058201 443.20105 106.846146 END IONS BEGIN IONS TITLE=CCMSLIB00016268253 PEPMASS=417.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162740 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1 INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-15-6-16-26-24)20-13-11-18(12-14-20)9-5-10-21(23(30)31)27-22(29)17-19-7-3-2-4-8-19/h2-9,11-16,21H,10,17H2,1H3,(H,27,29)(H,30,31) INCHIAUX=JABSICAMDSIJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268253 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268253 SCANS=4347 41.038536 54.155842 62.221958 61.667702 65.038231 75.1745 68.049522 2448.36377 68.058617 76.425301 69.044968 76.285835 70.029541 58.848549 70.065193 530.361572 71.425674 27.152874 74.023453 70.626846 79.0289 144.699509 81.044983 305.3797 83.06089 38.656181 91.053978 11548.358398 91.062614 104.241798 91.071342 29.815813 92.040085 10.017787 94.05265 33.207054 96.04377 142.339386 96.049683 39.609726 96.055283 109.662415 106.038406 84.151108 106.06501 38.939392 108.055405 237.335342 108.059937 72.545044 110.071693 204.423325 114.054794 5532.463867 114.064552 163.335541 115.083977 42.077805 117.069588 1936.939575 118.063522 61.158134 119.048172 80.122993 127.053368 21.308849 128.062622 216.89267 129.06987 333.695007 130.063919 203.784515 130.135162 12.777831 131.071671 287.604462 131.08551 88.96946 133.061584 114.010246 134.070724 494.840057 136.074966 74.488258 141.06871 104.632339 143.058777 30.941399 143.073395 91.29879 143.085556 45.408234 144.081787 389.34494 146.096298 1199.9646 147.079071 413.1026 153.065521 24.640423 154.062668 51.468407 155.059845 28.045752 156.080673 65.728134 157.086716 220.295547 159.106033 80.031677 160.085938 102.638336 168.080978 88.583443 170.066513 56.447865 171.078979 56.230782 171.095901 29.307932 180.080154 110.496864 182.070786 145.894913 182.095047 15.332557 183.090668 57.32909 184.087494 287.621613 186.058182 37.36343 186.10231 1973.129395 188.067688 69.577751 193.075363 51.498169 195.090652 77.764023 198.10257 555.077698 199.118179 49.753242 204.100998 46.935753 208.087753 210.427872 209.095825 509.908966 210.102524 1732.110107 212.118393 619.383118 212.125671 63.422215 213.117859 116.960052 214.097733 229.394073 219.089569 31.939381 220.086441 647.475769 221.094315 991.131775 222.109222 31.146441 223.102661 59.224014 224.11821 6550.334961 224.137497 57.981468 225.047134 19.61017 225.125763 7599.28125 225.151917 40.754604 226.119125 118.985703 226.15062 14.833229 236.118225 7334.36084 236.138107 42.171165 237.112701 84.773125 237.456909 18.691566 238.133667 6040.711426 238.145935 15.180626 238.157303 30.908237 239.126785 139.525162 239.704575 13.781501 241.117325 65.890701 253.145126 3815.378662 254.128311 747.134949 255.160629 1179.801758 264.114746 335.657104 264.132538 62.614635 267.099609 13.238839 282.113556 72.849724 282.123688 2231.685059 283.119507 69.417885 299.150238 7509.193359 299.16626 74.61525 299.173065 52.242584 300.14389 140.191803 300.176666 22.391935 315.170654 28.402033 371.188416 165.878815 373.202209 74.951332 399.181366 22.714233 417.191772 1385.258179 END IONS BEGIN IONS TITLE=CCMSLIB00016268254 PEPMASS=435.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chlorbenzoxamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1 INCHI=InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3 INCHIAUX=VEVSKUJZSMGTMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268254 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268254 SCANS=4348 44.049614 70.744713 56.048729 78.898445 58.064232 64.943268 69.057716 32.075638 70.065407 495.957275 71.0746 136.228455 72.079979 48.938129 74.059799 77.881363 77.038536 1236.133057 79.054184 1644.949951 84.067215 49.757915 86.084106 56.863342 97.075645 1163.596069 97.084755 47.497662 99.091469 1876.078735 100.075546 548.137329 103.05368 1107.406006 104.890686 53.593147 105.044731 61.263214 105.069893 30221.9375 105.082855 242.060028 105.368423 36.862457 105.875061 17.736605 105.931946 20.02376 106.07975 91.826225 106.484261 28.342289 113.109955 44.941872 116.061928 21.94698 118.064644 116.68792 120.081497 52.623062 126.772896 35.866882 127.087387 265.04538 128.093521 498.948944 129.098511 20.402641 130.06218 17.971275 131.086243 85.148521 132.079178 52.456425 133.088516 114.104828 144.080017 112.808731 145.090927 87.605827 146.098709 323.136108 148.111664 108.7593 160.110214 264.855774 164.063492 80.120964 165.031494 27.332624 165.069809 52353.226562 165.084167 792.585144 165.745514 87.558006 165.912399 26.122297 165.980225 21.914768 166.025284 62.838665 166.051376 60.425316 166.057663 58.182289 166.064957 332.343384 166.077545 109618.859375 166.085495 50.351242 166.092987 2954.784668 166.180603 32.490913 166.267456 25.55979 166.288254 19.306911 166.451965 199.835876 166.459976 209.03006 166.655655 20.499731 166.756271 23.924791 166.797363 48.603729 166.839279 20.432495 166.929062 55.134087 167.016052 69.068237 167.195572 20.852324 167.454361 38.779942 167.534348 26.328279 167.877945 26.931829 168.459518 52.003239 183.081177 927.209045 193.076599 1438.214233 199.031067 788.715637 200.03923 24.387281 200.745895 17.847889 200.867599 40.145123 200.919922 65.183693 200.956543 55.161713 201.030457 102.56263 201.046768 108527.65625 201.063675 3090.250244 201.075012 22.256348 201.231293 20.892847 201.259384 18.691496 201.458206 241.923737 201.467102 251.811737 201.49556 31.536341 201.799744 17.848902 201.973801 18.098103 202.072464 60.953579 202.09053 28.087584 202.150513 30.891171 202.233749 22.810881 202.390442 29.575802 202.78743 29.92897 202.989807 29.511234 203.057709 26.296986 203.154739 498.450317 203.168686 96.502205 203.216431 22.376043 203.24057 32.681866 203.48497 18.112612 204.048523 76.200905 204.160019 204.941437 216.161392 24.071428 233.15712 27.477139 233.164658 2022.424561 498.764008 59.945026 END IONS BEGIN IONS TITLE=CCMSLIB00016268255 PEPMASS=445.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vercirnon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1 INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3 INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268255 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268255 SCANS=4349 53.039707 69.630562 55.054165 386.058472 57.069469 125.064529 77.038948 367.781281 79.055573 128.563095 81.070526 148.701813 91.054062 4710.077637 91.060966 68.668884 93.070068 616.700378 95.036461 92.801704 105.069939 5295.280273 105.078781 88.758949 109.065201 203.19342 115.055656 164.548752 116.063583 89.538635 117.070541 361.686676 118.077705 596.314453 121.064667 373.432312 121.100159 144.539459 122.02372 1059.096436 129.069611 68.74575 131.085403 639.003174 133.053009 67.923218 133.101196 7906.875977 133.112854 111.735069 133.801224 34.966564 141.054031 71.989998 149.096954 255.679291 151.111893 1338.668823 152.996567 61.217121 153.005859 51.982891 154.005356 171.089569 157.075851 69.596382 161.107315 4619.947266 167.059189 392.621521 168.068115 3013.749512 168.079132 222.021866 170.048767 53.626667 177.034988 184.52066 179.009399 208.210144 181.010345 54.031078 183.057449 86.593666 184.062469 160.564377 195.055176 64.42643 196.062881 478.250793 197.063644 3493.177002 197.07373 95.111115 202.028961 3744.244385 203.037216 33942.707031 203.057556 11.574515 203.097839 24.66902 204.026749 702.2547 204.466553 17.520718 205.053238 49.663925 213.065781 202.385941 215.036865 112.547653 218.025467 85.312798 218.032425 67.034897 218.990921 99.869934 219.008575 30.869579 219.032455 44132.359375 219.051041 257.758057 219.163422 34.125206 219.198166 17.258877 219.463333 24.72896 219.472641 17.85722 219.847214 28.550779 220.014481 48.962368 220.103775 15.931271 220.152588 20.338964 221.029099 5722.054688 221.051788 56.358006 230.026367 489.717712 230.038101 70.465904 230.951462 26.711061 231.032043 14424.536133 232.503204 13.471816 233.043488 480.828491 247.026855 3530.715088 248.034134 3733.561279 249.024734 468.576294 323.059631 119.026421 325.074341 92.764267 349.108368 201.53447 351.107544 49.460564 445.098755 7209.306641 END IONS BEGIN IONS TITLE=CCMSLIB00016268256 PEPMASS=410.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zuranolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C#N)cn4)CCC32)C1 INCHI=InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3 INCHIAUX=HARRKNSQXBRBGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268256 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268256 SCANS=4350 25.770418 56.542141 39.023975 110.258621 41.039078 138.329498 43.019127 167.989456 55.054321 455.128357 67.053337 242.890823 69.033653 343.070892 69.070511 101.400383 77.038498 124.140808 79.053932 569.186218 81.070236 1219.988159 83.084831 151.681046 91.054077 555.156128 93.070076 711.228027 94.040146 136.93103 95.086525 363.054626 97.100067 99.070877 105.069901 867.125427 105.077065 55.881229 107.084808 1026.188354 109.100571 301.343872 119.085533 844.922424 121.102135 386.876434 129.07048 199.750961 131.084869 493.506714 133.098038 201.387924 135.11676 488.563232 136.051575 211.390793 141.070953 84.541191 143.085693 244.94252 145.102325 578.60437 147.118347 169.776825 149.134033 213.884094 157.102646 209.281616 159.116043 450.522278 161.133408 452.051971 162.066666 888.62616 163.143402 89.612068 175.148468 213.731796 199.148743 106.318962 211.148834 96.329498 213.162857 122.317055 217.195602 524.16571 227.179138 99.364944 239.18045 71.187744 281.228027 409.017975 299.239563 170.750961 392.265228 118.577583 END IONS BEGIN IONS TITLE=CCMSLIB00016268257 PEPMASS=468.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10358989 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1c(Br)c(C)c(C(=O)N2CCC(c3c(F)ccc(CC)c3)CC2)s1 INCHI=InChI=1S/C22H27BrFNO2S/c1-4-12-27-22-19(23)14(3)20(28-22)21(26)25-10-8-16(9-11-25)17-13-15(5-2)6-7-18(17)24/h6-7,13,16H,4-5,8-12H2,1-3H3 INCHIAUX=IUTRVGDEHUQBSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268257 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268257 SCANS=4351 41.038986 162.382843 55.054214 178.010086 56.013695 124.860191 56.049442 1000.348999 57.069809 442.256927 67.054329 896.03418 82.064369 298.710297 82.994797 332.097076 84.080612 807.487427 85.010551 334.510162 91.054413 318.226807 93.06855 105.600754 109.04454 3557.78418 113.003616 73.153648 115.052406 373.224243 117.068298 247.226624 121.045097 221.911804 123.060097 1188.877319 128.062119 363.435822 131.083878 86.989914 134.053116 228.585724 135.060287 8277.729492 136.036896 27.716631 137.076141 16878.011719 137.090012 164.207825 142.077194 104.884125 143.086411 461.253296 146.052261 310.601013 147.06044 1919.488892 149.076187 7412.09375 149.089722 208.651169 151.055618 238.156219 151.090393 1010.091125 156.092041 158.628433 159.952316 93.706543 161.075348 916.776794 162.050125 137.505035 162.084305 2394.415039 162.092575 185.806015 162.920609 5116.490234 162.936905 103.064262 163.07811 129.317383 163.091629 9993.169922 163.108917 112.249359 164.919266 1977.717285 176.099869 143.85643 177.107605 1317.489746 190.917084 269.214142 191.086487 255.306107 191.123047 6151.999512 193.919952 198.579391 205.102188 343.454987 206.133606 1583.806152 208.149597 3105.564453 218.910843 24712.257812 218.920929 133.62059 219.019165 69.457184 219.682098 11.0 220.033508 37.822426 220.121246 56.177574 220.385681 10.447104 220.908569 11959.748047 221.908752 93.0 234.129379 4194.310547 260.957642 1796.588867 262.955902 919.677307 274.159424 112.10955 346.126862 97.105797 347.136261 151.56041 365.083405 100.263199 425.044403 278.562988 426.050537 1096.450317 468.103241 687.648621 470.09903 558.546082 END IONS BEGIN IONS TITLE=CCMSLIB00016268258 PEPMASS=376.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neldazosin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)CC(C)O)CC3)nc2c1 INCHI=InChI=1S/C18H25N5O4/c1-11(24)8-16(25)22-4-6-23(7-5-22)18-20-13-10-15(27-3)14(26-2)9-12(13)17(19)21-18/h9-11,24H,4-8H2,1-3H3,(H2,19,20,21) INCHIAUX=IOSMPEJNAQZKJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268258 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268258 SCANS=4352 42.034389 95.830299 43.01812 1033.326782 44.049828 1100.709351 45.033569 913.757507 68.049698 278.333923 69.033127 509.831177 70.029633 161.035034 70.064888 2370.427979 71.059555 69.462746 85.076874 141.290039 86.060349 1794.600464 86.06913 35.334454 87.091454 75.055275 94.065178 35.081013 96.080414 65.261375 112.075554 1881.243164 112.088249 132.588913 130.085983 498.447754 145.064301 57.957127 147.066391 66.548767 156.102814 72.593376 161.069427 112.555641 176.069534 136.713776 177.064438 130.380569 186.086823 136.635864 189.066467 155.478943 202.08316 245.847366 203.092117 878.871338 204.076431 202.139282 205.097137 177.580399 206.080185 335.773163 220.093231 136.809433 221.103622 3632.231689 221.122864 74.919479 231.087509 1410.09314 233.103317 361.370422 233.116821 19.684595 245.103271 360.471802 247.069321 34.655918 247.118988 10497.501953 247.1362 94.516808 247.764374 23.950092 258.108856 39.506416 261.127228 40.042881 273.11734 86.345009 273.134247 555.779602 273.143951 27.884024 274.128296 259.454224 288.142944 560.447144 289.129791 336.894989 289.155243 45.321819 290.16098 22127.042969 290.181122 129.11467 291.005096 44.624744 291.458069 26.285347 291.498993 31.152981 292.160065 159.852829 298.125916 132.351898 300.113281 197.953812 314.161316 1442.527588 314.193451 70.906929 316.139618 4423.616211 316.155548 90.461044 332.171448 15143.0 332.19516 108.079918 333.350159 24.158136 333.361359 16.781754 340.177643 527.941528 342.157074 52.991779 358.187195 6800.666992 360.170227 110.048096 376.05719 17.709497 376.198456 9032.424805 376.216248 81.649666 376.581238 28.248449 END IONS BEGIN IONS TITLE=CCMSLIB00016268259 PEPMASS=426.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Picumeterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2 INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268259 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268259 SCANS=4353 55.054096 385.676971 78.033463 401.153748 106.065155 5054.855469 106.073944 147.546265 124.076859 225.695892 132.066864 79.2117 153.035583 138.221313 188.004196 281.814941 202.006943 188.198486 285.092072 874.687927 287.086395 122.766373 303.103302 419.443542 305.097931 222.721588 408.161316 169.892685 END IONS BEGIN IONS TITLE=CCMSLIB00016268260 PEPMASS=340.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=disopyramide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268260 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268260 SCANS=4354 77.038467 108.072922 78.033569 110.177582 84.080765 76.037598 91.054146 610.282043 92.049706 81.261017 93.058151 512.146484 102.128174 97.30011 103.052887 36.395874 104.056587 84.771164 115.055138 220.338165 116.050644 506.843719 118.052513 116.101341 118.065254 9778.892578 118.07811 93.64473 144.069046 207.326584 166.060806 63.608932 167.072296 1390.733887 167.088303 177.1884 179.074203 111.362648 180.080826 374.587494 182.096451 364.562378 192.069443 124.108871 192.080215 370.116882 193.07312 309.477783 193.079193 228.863052 193.088318 759.680542 194.018478 50.608936 194.039871 72.161789 194.059784 310.404724 194.096252 31328.837891 194.111496 213.527237 195.104446 62157.421875 195.121353 435.580933 195.134537 28.607725 195.235565 37.280716 195.433182 36.353035 195.868637 53.073231 195.959549 50.320503 195.992676 20.279808 196.046646 21.667868 196.216415 39.869949 196.264145 12.829499 196.991409 14.566079 197.121048 44.360538 197.906647 27.215155 221.107559 1966.99292 222.091782 128.174698 239.071365 10.614795 239.097931 132.507126 239.118149 55342.15625 239.136978 572.522095 239.567673 44.62487 239.577408 53.561123 239.925827 30.473616 240.153534 26.951891 240.247971 38.571945 240.440323 29.111261 240.744827 22.171404 240.770935 18.761541 240.946274 36.837772 241.08699 29.29199 281.168976 106.138168 END IONS BEGIN IONS TITLE=CCMSLIB00016268261 PEPMASS=315.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10961204 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(NC(=NC2=NCCCCCC2)N2CCOCC2)cc1 INCHI=InChI=1S/C18H26N4O/c1-2-7-11-19-17(10-6-1)21-18(22-12-14-23-15-13-22)20-16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15H2,(H,19,20,21) INCHIAUX=ZFSXOTZSYKNZRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268261 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268261 SCANS=4355 39.022907 154.144196 41.038612 846.765076 42.034367 355.1716 43.054146 170.916916 44.049446 96.611946 51.022942 392.103912 54.033993 666.722656 55.054333 2085.818359 56.049652 845.037964 57.070324 139.130035 58.065308 488.569183 65.038574 221.788452 67.041061 156.72905 67.054733 2679.947266 68.049339 1623.546387 68.054024 64.683632 69.070023 10769.605469 69.078697 124.934837 69.528389 36.196697 70.064613 346.541351 72.044449 99.759605 77.027939 16.359192 77.038536 9203.339844 77.047829 125.692406 78.046753 238.071884 78.063347 27.80773 81.05751 326.440735 81.069221 553.485107 82.065102 1209.827148 83.085564 2334.97168 86.060059 2538.811768 88.075882 1331.183716 91.054565 2094.388428 92.049698 415.415131 93.069901 4926.207031 93.077789 53.534359 94.065353 290.025604 95.049141 422.11496 104.049736 1379.639526 105.04557 313.427307 108.08094 143.450211 109.793854 59.045856 110.059639 10.637777 110.080399 14.728184 110.096504 16444.964844 110.105392 111.220871 111.199028 24.79841 117.044785 857.855713 118.065102 373.18042 119.060165 563.045837 128.049652 123.385216 145.076035 8809.501953 146.072571 49.082447 189.08316 102.450165 189.101974 27524.308594 189.117813 61.417244 189.296234 40.039192 190.570618 24.049629 191.175659 36.983799 203.153671 528.922363 206.128387 1986.917358 228.148941 9641.942383 229.169632 68.030899 315.218384 4300.842773 315.261047 38.296795 END IONS BEGIN IONS TITLE=CCMSLIB00016268262 PEPMASS=499.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GDC-0152 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33) INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268262 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268262 SCANS=4356 58.065113 1512.687012 70.064987 845.420227 112.111992 549.860107 178.03508 168.486954 275.097748 156.873276 END IONS BEGIN IONS TITLE=CCMSLIB00016268263 PEPMASS=461.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taselisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C(C)C)c(-c2cn3CCOc4c(ccc(-c5cn(C(C)(C)C(N)=O)nc5)c4)-c3n2)n1 INCHI=InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33) INCHIAUX=BEUQXVWXFDOSAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268263 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268263 SCANS=4357 57.044559 764.732117 80.050003 504.501251 81.044449 457.968719 109.051521 99.37355 187.083405 580.249512 212.095535 111.783058 334.141357 14996.863281 335.166229 40.686775 364.175873 268.184814 376.190308 1110.412476 391.18515 131.109055 419.194794 55717.050781 420.240662 49.639217 421.784302 76.433876 461.241577 9922.986328 END IONS BEGIN IONS TITLE=CCMSLIB00016268264 PEPMASS=393.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brinazarone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(C(=O)c2ccc(OCCCNC(C)(C)C)cc2)n2ccccc2c1 INCHI=InChI=1S/C25H32N2O2/c1-18(2)22-17-20-9-6-7-15-27(20)23(22)24(28)19-10-12-21(13-11-19)29-16-8-14-26-25(3,4)5/h6-7,9-13,15,17-18,26H,8,14,16H2,1-5H3 INCHIAUX=ZVRBFQSPBKYIAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268264 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268264 SCANS=4358 41.038174 415.306305 57.070023 2390.024902 58.065186 11683.494141 58.898075 54.764702 65.037956 249.324631 93.033844 953.962952 117.058144 154.091751 117.066475 93.960114 121.028076 17611.166016 121.04232 257.248962 158.094284 264.055206 160.112137 1809.560669 168.080551 114.008209 178.085922 3201.66626 186.091858 1522.417114 280.133423 2770.532959 337.191162 6328.611816 END IONS BEGIN IONS TITLE=CCMSLIB00016268265 PEPMASS=316.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxycodone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1 INCHI=InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 INCHIAUX=BRUQQQPBMZOVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268265 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268265 SCANS=4359 42.034016 548.577332 56.050327 101.848236 94.0662 1173.032471 110.061523 244.177383 120.051826 82.979218 131.049072 277.287598 137.060043 171.32431 145.063919 450.422699 152.062912 149.633392 160.076859 106.821899 170.062744 227.695755 170.073196 183.182938 175.074844 3206.560303 181.064789 1147.351929 181.087997 337.784454 184.111771 419.234192 187.075272 2738.654541 198.091324 563.767761 199.075912 1526.088135 203.092056 694.175964 213.0923 1523.177002 213.114136 547.994507 224.105713 1406.272217 228.1418 159.302216 241.109467 12067.203125 249.110886 159.936935 256.132904 11498.671875 270.115051 834.276184 282.112061 150.041565 298.144409 31752.302734 END IONS BEGIN IONS TITLE=CCMSLIB00016268266 PEPMASS=387.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bevenopran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Oc2ncc(C(N)=O)nc2)ccc(CNCCC2CCOCC2)c1 INCHI=InChI=1S/C20H26N4O4/c1-26-18-10-15(11-22-7-4-14-5-8-27-9-6-14)2-3-17(18)28-19-13-23-16(12-24-19)20(21)25/h2-3,10,12-14,22H,4-9,11H2,1H3,(H2,21,25) INCHIAUX=ZGCYVRNZWGUXNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268266 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268266 SCANS=4360 54.03339 163.270416 56.036217 112.245071 67.028564 1718.617065 67.033531 65.118439 77.039673 269.791077 81.044228 228.664932 90.045898 2368.558105 92.06144 201.989883 93.056908 508.304077 93.06958 401.356934 94.039574 1334.989746 95.023743 2893.097168 103.053963 641.170898 104.048599 598.597961 105.069115 332.781219 106.063461 338.703217 115.054565 1054.468628 116.048965 239.256744 117.057106 1988.747437 119.072861 293.797394 120.056923 577.5625 120.070068 92.713348 120.081451 1187.117188 121.051842 2389.147949 122.034836 958.423767 123.080292 179.48439 129.046234 109.938339 130.064941 1010.798279 131.07196 95.507584 132.044266 2869.926758 132.057999 174.218994 132.080643 1106.17981 133.071884 71.426888 134.060562 233.427155 136.075592 7804.375488 137.059723 1675.709473 140.048721 97.072906 142.053238 316.639313 142.064255 367.297424 144.042526 83.763565 144.057266 211.465515 144.06752 1226.252686 145.051727 2915.593262 147.067047 2570.793945 147.091736 160.494202 149.084076 254.444 157.075302 759.851074 158.058838 887.581909 159.080063 527.15155 159.09256 345.75882 160.063263 3364.093262 160.075668 2973.348877 170.04454 144.969971 170.06131 196.580017 170.072906 249.081573 172.062729 746.035339 174.38649 105.535202 175.086594 4297.606445 175.78511 23.159744 184.061661 188.513779 185.070282 905.621155 186.053024 74.408211 187.072693 606.169312 187.085983 11277.111328 196.050629 108.952888 199.074799 359.695099 202.097 1807.056152 213.065918 3962.363037 230.092224 26297.791016 230.225281 33.780025 231.356247 36.635849 241.062424 314.265747 258.087555 10912.244141 258.115356 75.198425 END IONS BEGIN IONS TITLE=CCMSLIB00016268267 PEPMASS=359.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6792730 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O INCHI=InChI=1S/C13H15ClN4O4S/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19) INCHIAUX=WEOWIUDYMNVGLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268267 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268267 SCANS=4361 43.029179 208.116348 60.055828 1389.307495 69.008377 640.123108 86.034821 1638.259033 117.057137 597.115662 150.009995 296.86322 152.026764 219.079483 154.066666 115.007309 156.080124 347.039429 164.02597 792.417419 166.022476 237.290833 176.997421 89.022392 178.006454 397.09552 192.052399 85.073814 194.054733 55.450783 208.016068 2467.700439 274.032898 74.786407 END IONS BEGIN IONS TITLE=CCMSLIB00016268268 PEPMASS=408.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL148724 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H23F2N3O4/c1-29-18-15-12(17(26)13(19(27)28)7-25(15)11-2-3-11)6-14(22)16(18)24-5-4-20(8-21,9-23)10-24/h6-7,11H,2-5,8-10,23H2,1H3,(H,27,28) INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268268 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268268 SCANS=4362 39.024242 100.020737 41.038338 169.96199 59.029476 145.196289 65.038757 280.022125 67.041214 51.677681 67.054237 1670.591797 67.061943 147.683762 79.054543 125.865456 80.049416 242.206543 84.081093 255.623398 88.055038 46.899792 93.056007 65.429451 94.064934 116.776138 96.07959 234.07988 99.059174 126.415848 100.054375 120.078011 114.070351 288.701355 114.075806 47.330956 116.086113 55.596569 150.058151 193.029587 160.05304 22.323771 163.042175 152.82309 174.068909 59.462444 177.057358 73.020454 179.038086 187.576996 189.044083 195.940613 189.080627 70.866463 190.027023 35.80415 190.064728 105.246445 191.03476 32.820019 192.045807 161.549896 193.039932 102.460785 200.048203 63.98447 202.065704 109.89286 203.059952 65.770966 204.066101 79.64283 206.045151 105.616386 206.052948 41.207253 211.085236 86.331848 215.061707 126.343445 217.052704 69.393929 217.077011 120.302879 218.065704 55.919163 219.069 307.379028 220.065277 253.68251 227.097748 61.948582 228.075073 68.682472 229.077164 76.155754 231.092194 235.180374 233.035614 107.579613 233.078964 128.757996 234.03627 35.704861 235.088196 262.537262 243.090698 199.001877 243.104553 21.869839 245.035873 84.658783 245.073349 97.633186 246.041397 100.094208 246.080902 201.890305 246.089066 70.222176 247.05304 117.431686 248.094025 160.746994 248.109482 41.09375 255.089798 68.840759 256.064026 29.234621 258.080597 36.854774 259.088379 651.641907 260.09375 330.589996 261.094727 187.896317 261.104309 733.032043 269.108215 49.410282 270.116974 59.668468 271.087677 171.531631 271.124817 197.02919 273.102753 410.408752 274.090454 46.044559 274.101807 64.875069 275.099274 43.915409 276.106995 398.29303 279.095398 60.566109 281.110657 58.616993 283.117645 17.300636 283.127136 313.333252 284.094177 59.021557 285.066467 243.15715 286.116638 26.06905 287.081482 517.561768 287.11908 43.205818 288.113129 294.684479 291.092194 184.521988 297.105927 145.571365 298.110535 1290.276245 299.082214 4932.785645 299.104889 56.044079 300.082611 73.585228 300.126495 98.047371 301.095764 34.991035 303.129578 186.731339 304.064423 93.722137 304.096802 162.278366 304.106506 172.249985 304.137146 190.995544 305.095581 105.185753 308.118652 210.296585 312.129242 40.937454 315.129883 282.003204 317.117157 23.860498 318.108276 93.98954 318.118164 706.940002 319.130585 107.348412 325.101532 48.84647 326.100433 78.376587 327.149475 117.998077 329.14859 48.282661 330.11203 49.921329 330.119232 185.353683 331.085175 51.974232 332.097229 1463.686157 332.133881 279.099731 338.124969 37.332554 341.127411 114.945091 343.10791 179.120621 347.144684 1987.947998 347.158478 583.466431 349.159607 1062.055908 349.178589 24.35791 350.129944 40.132889 358.135345 96.37854 364.180969 583.328613 370.15686 295.124908 373.135712 48.009193 375.137756 152.692261 390.162781 13827.443359 390.187927 122.775726 391.140717 186.547516 393.147247 99.568901 408.17215 1278.836914 END IONS BEGIN IONS TITLE=CCMSLIB00016268269 PEPMASS=447.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=V7CB4HWX8B [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO INCHI=InChI=1S/C19H28N4O5S/c1-10(2)9-11(13(24)17(26)22-27)16(25)20-14(19(3,4)5)15-21-18(28-23-15)12-7-6-8-29-12/h6-8,10-11,13-14,24,27H,9H2,1-5H3,(H,20,25)(H,22,26) INCHIAUX=BLZRQJYPLPCJTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268269 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268269 SCANS=4363 69.07019 33.88945 81.069801 62.470501 86.096725 744.846924 110.991882 80.81501 174.988358 50.867229 174.995377 50.99881 184.170151 73.919998 210.071182 30.591492 260.082275 102.396057 386.146179 60.280209 386.152313 328.339539 447.168732 128.961319 END IONS BEGIN IONS TITLE=CCMSLIB00016268270 PEPMASS=425.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=V7CB4HWX8B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO INCHI=InChI=1S/C19H28N4O5S/c1-10(2)9-11(13(24)17(26)22-27)16(25)20-14(19(3,4)5)15-21-18(28-23-15)12-7-6-8-29-12/h6-8,10-11,13-14,24,27H,9H2,1-5H3,(H,20,25)(H,22,26) INCHIAUX=BLZRQJYPLPCJTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268270 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268270 SCANS=4364 39.022209 73.99485 43.017193 80.045799 43.054344 237.150314 53.039352 28.911245 55.054253 87.852654 57.03339 106.069855 69.069839 1828.399658 70.065773 22.299788 71.073608 170.611984 79.054466 411.704651 81.069939 1462.843262 81.076759 62.939278 82.065018 136.631134 82.995522 47.294239 83.048546 178.581131 85.064728 140.034119 86.096512 12083.482422 86.106331 162.246857 87.093407 17.553131 88.038353 73.99485 95.048271 12.162226 95.08963 60.457062 96.067711 70.208405 97.065933 122.002548 100.039207 253.80864 106.06678 28.128624 109.06469 212.959442 110.005852 88.277359 110.024857 75.963638 110.98999 4497.953125 110.999107 93.167854 111.063049 28.227854 111.092583 193.29097 111.997078 16.236389 112.075691 221.917694 112.985229 51.234169 114.018051 25.019751 127.075279 338.27243 137.05957 130.233932 144.102142 81.707626 160.096664 28.143209 170.080643 284.375183 212.16304 1278.744141 213.161911 102.109581 221.06987 29.209795 221.075333 558.153748 221.091217 34.623867 238.101135 972.423462 253.049271 13.7258 264.0737 88.298309 264.082184 168.558701 346.162659 74.670776 364.169403 119.984337 END IONS BEGIN IONS TITLE=CCMSLIB00016268271 PEPMASS=436.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162199 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(C#N)cc2)ccc1 INCHI=InChI=1S/C23H25N5O4/c1-4-20(10-11-24)32-23(30)26-15(2)16-6-5-7-18(12-16)27-22(29)28-19-9-8-17(14-25)21(13-19)31-3/h5-9,12-13,15,20H,4,10H2,1-3H3,(H,26,30)(H2,27,28,29) INCHIAUX=PJFQWSNOXLEDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268271 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268271 SCANS=4365 44.049446 35.437798 54.033981 71.04438 55.054134 44.391132 62.023579 131.787857 65.038559 33.932228 68.050621 65.743416 77.038696 219.31749 78.03421 38.446159 80.048607 73.345375 82.06562 303.374542 88.040161 39.677959 91.053551 69.497963 92.049622 90.009361 93.069946 114.263802 94.065407 603.539978 103.054474 506.843781 104.050117 381.910492 105.044754 54.470898 117.021172 82.305283 117.044975 177.141525 118.064468 384.650116 118.074097 33.377476 120.043541 117.452034 120.069893 37.13398 120.080788 5186.117676 120.089897 172.608566 120.822388 11.480682 121.07576 206.583069 122.059608 1230.389771 128.049805 516.826233 132.043732 227.73941 132.069092 243.17691 133.05217 455.695068 134.047607 819.784363 134.055847 64.38559 146.059418 1007.606506 147.054214 104.941406 148.03772 633.660034 148.046844 41.633949 149.070801 4074.319336 149.085907 65.264587 150.053116 12.08212 150.069168 20.212337 163.08551 34.975426 169.098816 30.753719 174.038132 37.86554 175.050339 1609.517456 294.002045 42.437576 294.111145 34.651642 294.123535 2430.207275 294.134216 39.564445 294.146301 130.880981 END IONS BEGIN IONS TITLE=CCMSLIB00016268272 PEPMASS=461.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Hydrocortisone aceponate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3 INCHIAUX=MFBMYAOAMQLLPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268272 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268272 SCANS=4366 67.099098 11.0 83.048676 72.0 121.064018 85.0 133.102051 105.0 252.188278 99.0 309.18515 68.0 460.283447 123.0 990.509521 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268273 PEPMASS=483.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Hydrocortisone aceponate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3 INCHIAUX=MFBMYAOAMQLLPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268273 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268273 SCANS=4367 309.183258 79.730644 409.19812 1665.480103 483.233429 676.279907 END IONS BEGIN IONS TITLE=CCMSLIB00016268274 PEPMASS=520.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Capadenoson [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c(-c2ccc(OCCO)cc2)c(C#N)c(SCc2csc(-c3ccc(Cl)cc3)n2)nc1N INCHI=InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31) INCHIAUX=CITWCLNVRIKQAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268274 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268274 SCANS=4368 44.979412 4345.917969 44.986355 71.876701 70.971031 97.010315 70.995346 45347.027344 71.004662 453.806915 71.239494 71.843132 71.24469 16.272488 72.990929 570.475403 138.010956 5604.687012 138.022049 88.55529 140.007965 845.730103 146.019623 130.552658 156.021835 172.9151 173.029648 553.741394 180.986847 718.390747 207.977951 84.046295 207.998199 46446.828125 208.007401 257.604004 208.015671 139.542343 208.167419 17.473015 208.417603 17.645239 208.426666 11.881746 208.94397 29.63756 209.072556 29.254498 209.142105 20.408731 209.994675 8203.955078 210.008148 148.214127 281.049225 91.467972 307.068817 119.789162 338.029358 89.089951 339.036072 80.920364 477.047455 60.691532 520.065979 475.31369 END IONS BEGIN IONS TITLE=CCMSLIB00016268275 PEPMASS=380.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Niravoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)Cc1cc([N+](=O)[O-])ccc1)C1c2ccccc2CC1N1CCCC1 INCHI=InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3 INCHIAUX=ZSDAQBWGAOKTSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268275 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268275 SCANS=4369 53.038631 26.184196 63.022408 96.40683 65.036728 13.627682 70.064972 256.136353 78.0466 81.79158 79.049469 73.560417 89.038376 443.170715 90.046143 2565.133789 103.054184 50.234756 105.069725 224.89241 115.053925 28717.513672 115.06636 192.063644 115.365227 14.048864 115.559891 27.211216 115.704918 12.093558 115.855904 11.006145 116.048172 95.574982 116.444969 12.946426 117.069901 3394.454834 118.068802 94.534813 119.084137 110.480453 128.062759 121.310936 129.069534 299.269623 131.072937 1747.743286 131.083633 81.668251 136.039047 12149.388672 141.068466 24.497847 143.073639 372.205414 143.084671 35.87328 144.080185 660.580627 146.096573 18572.158203 146.104767 64.211075 146.111633 158.831711 146.976608 17.709906 156.079102 210.802429 157.102142 45.532295 158.096054 386.329498 170.096725 746.940857 171.097305 21.927265 173.085068 34.488071 177.065567 5088.845703 184.112289 2312.145752 186.128128 5323.436035 186.14859 62.49535 263.128479 398.198608 309.053314 33.901855 309.111847 76.516113 309.123199 31052.388672 309.139648 58.595779 309.144775 106.968758 309.26062 15.319782 309.288116 13.898284 309.779144 18.571815 309.945007 12.946426 310.078583 11.550503 310.146912 45.209984 310.311676 56.983776 310.391541 10.145859 310.409729 12.711887 310.840607 13.861077 310.97821 17.920145 311.123505 200.546646 311.295837 11.036234 311.413208 10.152409 311.795807 11.338969 END IONS BEGIN IONS TITLE=CCMSLIB00016268276 PEPMASS=284.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TCMDC-137283 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21 INCHI=InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20) INCHIAUX=YBHNZQJIFKDDHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268276 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268276 SCANS=4370 41.039608 145.027496 43.028656 124.830826 43.054344 168.873001 77.038406 94.813354 103.054451 121.774338 116.048782 68.517097 118.06559 13.449743 128.048889 1290.956909 130.064987 666.444702 131.073471 69.064903 143.060242 1646.766602 145.077286 240.630981 147.091461 58.527008 148.074875 94.428009 153.044067 49.037533 154.05191 242.200623 155.060226 1943.719727 156.060623 336.49054 156.068054 2704.601318 156.079025 73.618477 157.073395 15.624184 168.053558 28.868851 170.071426 4251.907715 170.081223 38.479866 170.090714 42.402973 171.07811 96.220474 172.087204 2012.029175 173.070877 124.98278 179.06073 12.090264 180.054565 71.679962 182.058975 110.23259 196.074051 143.34201 197.06076 34.839012 197.082092 5887.27832 197.0952 91.001816 197.110947 50.185226 198.103424 33.06823 212.093536 541.267395 213.101151 1406.878296 213.109589 53.244198 214.093857 45.486946 214.108734 21915.830078 214.128189 73.73867 214.22583 24.950369 215.091904 32.980919 215.101807 13.34 215.129883 44.000015 215.447906 16.901056 215.496002 16.3249 216.595978 14.213659 240.125153 546.049133 267.159271 235.134552 284.085144 32.417435 284.173096 38.682907 284.187012 19874.101562 284.206665 128.005234 284.52359 21.754036 285.178101 30.004908 285.185364 29.173887 285.293152 21.040485 285.562164 11.730561 285.676056 15.294421 285.73407 12.810009 286.28656 10.590283 286.609772 18.767216 END IONS BEGIN IONS TITLE=CCMSLIB00016268277 PEPMASS=450.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KPT-350 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)NNC(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 INCHI=InChI=1S/C18H17F6N5O2/c1-16(2,3)15(31)27-26-13(30)4-5-29-9-25-14(28-29)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h4-9H,1-3H3,(H,26,30)(H,27,31) INCHIAUX=BGUKCLNXSXSYCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268277 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268277 SCANS=4371 21.998846 42.131565 37.007481 58.601208 39.023991 244.642944 40.018532 1908.667847 41.038734 651.483765 53.002132 4755.629395 53.008812 113.521698 57.045189 74.741959 57.07 21283.251953 57.079121 142.133057 57.60041 20.726868 57.683723 19.272057 68.013039 4176.378418 68.022194 64.717667 70.028107 50.933678 85.038376 112.101151 95.024017 959.005188 117.096741 51.972809 117.102524 298.501984 123.079628 68.789307 240.025558 117.981705 282.045013 948.12854 307.030823 1280.596558 319.049957 63.97617 334.008545 43.488304 334.040558 24890.910156 334.060059 168.484222 334.065765 32.355003 335.226685 12.44207 335.599457 20.778248 336.037048 118.32 349.052094 65.4058 366.078613 332.010712 END IONS BEGIN IONS TITLE=CCMSLIB00016268278 PEPMASS=356.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=83364-03-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c1cc(O)cc2Cl INCHI=InChI=1S/C16H12Cl3NO2/c1-2-20-14-6-9(22)3-11(17)10(14)7-15(20)16-12(18)4-8(21)5-13(16)19/h3-7,21-22H,2H2,1H3 INCHIAUX=ZATDYQOGSPTLBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268278 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268278 SCANS=4372 270.031342 85.149582 271.035522 175.614441 292.998199 184.700836 306.009155 758.747925 320.024536 2438.690918 321.031403 4726.000488 321.073029 86.768532 326.960968 740.137268 328.960785 227.539642 356.001465 1207.614868 END IONS BEGIN IONS TITLE=CCMSLIB00016268279 PEPMASS=504.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KBP-5074 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c(Cl)cc(N2N=C3c4c(CCC3C2C2CCCC2)nc(C(=O)N2CCC(O)CC2)cc4)cc1 INCHI=InChI=1S/C28H30ClN5O2/c29-23-15-19(6-5-18(23)16-30)34-27(17-3-1-2-4-17)22-8-9-24-21(26(22)32-34)7-10-25(31-24)28(36)33-13-11-20(35)12-14-33/h5-7,10,15,17,20,22,27,35H,1-4,8-9,11-14H2 INCHIAUX=UXHQLGLGLZKHTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268279 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268279 SCANS=4373 55.054649 154.194275 56.049709 249.030289 82.065735 92.843948 84.080467 1324.873047 84.088364 112.092575 92.04882 35.970455 105.045624 145.026169 116.048851 53.842239 129.044418 61.931019 131.060181 30.343561 142.051758 520.077637 143.060089 926.530334 145.077774 82.914223 154.052689 45.17728 155.060043 484.324585 156.05484 61.408653 165.021484 56.666565 170.071182 370.727722 181.074509 23.827463 194.084259 30.821829 196.099945 23.292856 240.090179 26.625992 254.044632 45.895256 305.056519 346.947632 306.066559 8670.488281 306.088318 61.005699 307.052307 52.49609 323.068634 67.126694 323.164795 48.126179 331.076813 72.231712 344.07782 38.566891 344.082367 45.90712 372.115509 65.87233 375.101349 49.646889 375.137054 6999.019531 376.457397 14.885582 376.639465 15.286583 393.14563 150.806274 401.115021 98.246201 403.132019 4611.996094 403.165192 25.374943 419.128784 37.639832 421.143127 1531.304321 486.192596 41.384659 504.21524 1290.955566 END IONS BEGIN IONS TITLE=CCMSLIB00016268280 PEPMASS=313.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161466 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C(=NC12CC3CC(CC(C3)C1)C2)N1CCC(c2cnc[nH]2)CC1 INCHI=InChI=1S/C19H28N4/c1-3-23(4-2-17(1)18-11-20-12-21-18)13-22-19-8-14-5-15(9-19)7-16(6-14)10-19/h11-17H,1-10H2,(H,20,21) INCHIAUX=NMCYWQDIXKHKEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268280 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268280 SCANS=4374 67.053307 388.985168 79.054092 1028.901123 81.069939 684.847351 93.069183 1379.936646 107.084564 727.838501 135.116608 2322.859131 152.118729 787.108521 313.237946 2534.997314 END IONS BEGIN IONS TITLE=CCMSLIB00016268281 PEPMASS=319.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIIB021 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C INCHI=InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20) INCHIAUX=QULDDKSCVCJTPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268281 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268281 SCANS=4375 41.03801 113.578758 42.034874 77.796768 50.015255 93.850998 51.022945 658.412842 51.027271 73.153862 53.038567 316.392334 54.033215 164.021469 65.038277 1164.345581 66.046219 1648.99353 76.960403 112.879082 77.038345 16794.285156 77.046005 113.738884 77.298843 12.01272 77.655029 21.281168 78.046753 473.354919 78.056519 49.450802 79.054092 1865.39502 80.04969 677.729187 80.060837 68.417786 81.032532 48.381294 81.069923 65.719421 91.054054 7524.217773 91.062752 65.899582 91.551483 47.679798 92.049324 278.971771 93.069748 17159.140625 93.079109 273.24173 94.041641 1918.797729 94.066086 408.009338 94.496422 13.856019 103.05423 578.06781 105.044273 455.587128 105.056557 336.911377 107.072716 439.597229 116.047806 276.933868 118.064819 990.661743 120.046898 112.181305 120.058708 18.270412 120.08062 22263.689453 120.094757 96.709442 120.636978 35.710064 120.815392 33.417114 121.094627 52.725948 121.912354 26.498396 122.096321 308.186279 122.288094 23.972887 134.048401 157.960281 134.060974 178.211349 135.06778 538.582581 149.906128 37.454441 150.091339 14142.583008 150.104416 51.899738 168.102097 225.676819 170.023621 479.43866 172.02005 67.146614 182.02121 55.409439 225.091446 38.397511 239.103348 193.9077 241.100174 67.133232 253.085846 94.286247 267.100342 59.4114 268.106445 3071.413086 268.12384 90.48571 283.129974 4282.72998 319.106689 2898.302734 320.116028 119.610092 321.101166 49.363255 END IONS BEGIN IONS TITLE=CCMSLIB00016268282 PEPMASS=318.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TETRABENAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21 INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268282 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268282 SCANS=4376 41.037945 82.849907 42.034458 62.650928 43.018463 108.157898 43.054344 113.99572 44.050011 77.652184 45.033936 32.078899 53.038078 59.778015 55.018131 288.020721 55.055008 317.992249 56.049309 353.534332 67.054512 129.285416 68.049377 318.654144 69.069763 205.685852 70.064301 133.229874 71.085556 103.437691 75.044083 86.375267 77.038528 429.37793 77.043098 38.570808 79.054207 930.656982 79.063255 85.330246 80.988861 36.125774 81.069763 1299.770142 90.046982 116.343803 91.054268 993.520569 93.033607 39.068779 93.069832 215.406052 94.040298 89.734665 95.084747 42.843426 96.081169 91.62455 97.064125 34.388432 97.088661 175.754257 103.054314 929.510132 105.032112 38.848995 105.070061 1274.421753 106.036041 70.428101 107.048332 593.198914 107.057671 32.880871 107.085129 46.722759 109.064781 135.040375 112.11216 836.038269 115.053146 472.560242 117.069557 898.466431 118.041252 123.961449 119.048775 229.887634 119.06134 56.899899 119.085083 109.726662 121.06456 1931.814819 122.072784 268.741943 124.050873 63.233471 124.111145 99.956596 126.127129 102.016777 127.052177 110.931778 128.061172 253.692261 129.069412 1172.67334 130.044144 42.933743 131.049591 421.141785 131.085358 411.433838 133.027054 29.379612 133.064575 1330.536255 134.036835 109.237358 134.063461 101.811676 135.04422 779.066345 135.053482 43.263996 137.059616 344.809174 137.093262 32.864956 139.075806 31.629314 141.069427 43.02692 143.050095 88.940529 144.056915 419.240479 145.064209 2099.684082 146.059235 137.886566 148.052536 31.612482 148.088654 140.911865 149.06012 284.915833 149.097626 56.324268 150.067749 1889.941772 151.080063 52.051617 155.085144 36.921577 157.065796 79.794289 158.074036 273.89566 159.044479 51.956707 159.068695 74.374634 159.079895 1270.530518 159.091934 53.022289 160.075119 166.553986 160.088089 6589.816406 160.097748 71.743889 161.060074 1043.428589 161.083389 229.976318 163.075104 218.935593 164.082489 420.991486 165.091156 5675.849609 165.106903 66.365845 171.080765 83.052361 172.086731 424.965515 172.098846 77.049576 173.060211 80.276543 173.083908 45.472851 174.069305 198.596542 174.092697 310.12384 176.070587 413.604034 176.082672 3178.35498 179.106689 619.24707 187.07988 50.943676 188.083405 685.423401 188.108185 367.653259 189.05629 83.375023 189.075562 28.73044 189.083832 34.973633 190.086472 866.866089 190.096375 81.240295 191.106812 8525.984375 192.102341 981.276367 193.085037 30.731117 193.122421 34.719917 201.09111 103.040726 203.090729 28.612829 203.10672 769.577332 204.077454 72.01342 204.100159 145.952515 205.109818 758.709167 205.125381 73.028992 206.095032 42.701218 206.109375 72.44371 215.106842 61.928017 218.117828 77.06012 219.102081 813.044189 219.987549 82.692551 220.133316 10331.740234 220.156265 45.778965 221.118973 37.854588 221.127228 40.091301 222.127655 33.365517 231.099716 40.107445 244.147156 51.979614 261.163208 34.07906 264.197662 71.660454 274.181305 153.777252 276.183807 159.03598 276.191986 109.761536 276.196594 1192.641968 286.182922 48.449989 302.173523 42.075226 303.180206 67.831955 318.194244 29.689814 318.206543 3748.883057 318.229706 33.748215 END IONS BEGIN IONS TITLE=CCMSLIB00016268283 PEPMASS=398.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=timiperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCC(n2c(S)nc3ccccc32)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28) INCHIAUX=YDLQKLWVKKFPII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268283 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268283 SCANS=4377 67.054024 659.387695 84.081932 85.326706 95.029411 555.774414 123.023987 9245.633789 123.03315 140.679703 151.032944 276.158051 165.070908 7095.519531 194.098053 144.453888 205.077957 148.984573 217.07933 1506.532227 234.109695 115.142616 246.12915 167.890289 248.144867 691.044617 398.169525 1051.612427 END IONS BEGIN IONS TITLE=CCMSLIB00016268284 PEPMASS=388.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4-Hydroxytamoxifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268284 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268284 SCANS=4378 42.034031 1138.608398 44.049694 3859.206543 44.056118 53.504856 45.057266 526.250916 56.04958 814.539246 57.057232 1520.434814 70.065056 2685.352539 70.073311 120.494675 70.865944 36.361603 71.072838 178.159515 72.051399 65.213638 72.080643 30135.642578 72.091171 157.647186 72.154808 12.807437 72.735664 21.494144 72.948799 29.665291 73.078209 112.565765 77.039696 100.946938 79.054092 144.489456 91.054466 858.147583 103.054306 60.539577 105.069809 269.666046 107.048454 845.570374 115.054962 276.736847 117.068497 259.739471 119.049522 106.452202 121.026695 29.048527 121.064041 174.029465 127.054596 359.033936 129.069824 1138.54126 129.077988 94.844589 131.049576 106.849915 145.064621 600.104065 153.071915 48.942207 165.068649 62.60474 166.076172 40.097141 166.123444 227.977097 167.083649 125.116386 179.085281 142.373108 180.093307 92.265991 181.101685 45.369129 183.0793 65.460747 184.083008 55.26775 194.074875 248.614182 195.119217 33.156879 198.068024 55.656109 199.073944 41.392902 207.080048 226.814423 221.093796 99.456764 222.104645 290.960297 223.076416 60.240482 223.111313 548.687012 224.085205 58.848358 224.111435 44.648155 225.091934 90.627724 226.094177 42.214645 234.101028 99.56678 235.110138 32.140572 236.120605 59.658833 237.089783 80.422241 249.126892 147.276138 250.131516 25.7262 253.103287 92.412209 258.101532 91.627129 259.113892 74.090782 260.11853 29.008821 269.096863 152.255981 283.108429 28.288475 284.116913 76.568405 285.091949 59.397903 286.101318 37.470631 286.134674 29.086687 287.103333 50.235909 287.110687 32.952213 299.104858 108.196999 301.120331 380.490601 314.130768 158.205276 315.137268 12.246677 316.141357 169.928772 316.149231 71.184166 343.167542 141.154068 344.17514 62.004734 388.226349 1089.875854 END IONS BEGIN IONS TITLE=CCMSLIB00016268285 PEPMASS=493.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vorapaxar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34) INCHIAUX=ZBGXUVOIWDMMJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268285 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268285 SCANS=4379 43.018177 108.4133 44.012707 32.230503 56.049438 211.991531 62.023762 1304.286133 65.03933 62.796913 67.053947 673.923828 69.069252 94.798363 77.037872 240.856995 79.054581 793.162964 81.069054 367.3302 84.08046 170.056091 90.054848 494.733612 91.053963 1932.069214 93.07 917.586182 94.065063 108.719048 99.044098 47.917664 105.06958 820.861267 107.087456 151.153763 108.052254 31.830992 110.099075 49.046585 117.058487 116.205803 117.069916 1112.099121 119.084755 711.305908 121.101608 355.144348 128.062103 100.020164 129.069138 735.505676 131.0849 742.410706 133.101624 269.161926 142.07901 127.431084 143.085144 635.717651 145.101349 1024.331909 147.116928 428.877869 156.096039 90.053535 159.115082 451.118011 165.070129 96.422401 169.099823 140.422089 171.117462 1198.432861 172.054749 57.998943 173.061951 179.593124 173.132614 566.235168 175.110001 143.384628 182.093735 38.794968 185.060684 84.381805 185.132797 63.228874 186.071701 706.407593 187.079819 756.031067 199.112823 256.034302 200.087402 926.896606 211.078796 482.857422 212.086746 7285.96875 212.101151 71.14669 214.064636 244.062119 215.107834 290.05481 224.08876 79.153534 226.06665 158.082184 226.102173 1223.179932 228.11908 305.313477 238.102905 485.091522 240.118027 345.138367 242.113937 80.754173 251.114609 148.880554 252.117249 421.028534 254.097198 79.16217 264.115326 489.025665 275.109039 56.064861 276.119781 159.852097 278.12915 99.777779 278.136841 137.144089 288.115173 107.765488 290.134796 1176.628296 294.093506 53.76326 302.135498 77.418335 304.139771 28.171301 304.151367 639.003601 316.149475 256.357422 330.165985 221.994781 330.175323 67.605759 332.182159 1414.816528 333.13913 296.845398 343.175507 66.014954 345.186859 59.948982 348.160065 40.344131 348.174896 111.096947 358.196716 7209.409668 359.312836 27.606089 360.154968 60.001301 360.176819 134.378036 368.178406 323.502808 376.170135 245.579407 377.208618 57.752739 379.185272 126.641945 385.211761 38.341923 386.191559 2841.730225 387.188049 83.825981 401.20224 3173.925049 404.201965 7175.683594 419.214325 182.081802 429.196594 1716.699341 430.217621 74.739838 447.208038 11690.823242 447.243835 1016.517151 448.185455 28.277149 448.536285 19.338202 449.261566 359.700958 457.228546 100.800354 475.238251 1163.798218 476.260925 59.118015 493.249603 6613.822754 493.2771 105.243073 END IONS BEGIN IONS TITLE=CCMSLIB00016268286 PEPMASS=547.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SLx-4090 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37) INCHIAUX=AZUIUVJESCFSLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268286 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268286 SCANS=4380 77.038101 192.897644 118.067657 94.704117 154.080826 89.765297 158.060593 255.769699 165.069397 148.071182 175.087982 513.504333 182.068909 48.951618 183.055603 163.894852 202.068497 83.864853 219.046173 119.900444 243.08371 233.563385 251.070038 160.405441 261.075958 263.108856 264.040375 2277.88916 279.063049 32803.640625 279.084351 266.978821 280.879272 36.086765 281.05426 16.012794 410.13913 60.173531 433.134583 239.608963 453.143707 2332.50293 527.159851 64.704117 527.182556 93.716911 END IONS BEGIN IONS TITLE=CCMSLIB00016268287 PEPMASS=554.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1223259 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1 INCHI=InChI=1S/C24H21BrClN7S/c1-24(2,3)23-30-29-22(34-23)20-17(12-32-14-27-13-28-32)21(15-8-10-16(25)11-9-15)33(31-20)19-7-5-4-6-18(19)26/h4-11,13-14H,12H2,1-3H3 INCHIAUX=OVNVZWSCIAIPJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268287 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268287 SCANS=4381 39.023098 178.064743 41.039043 149.520905 57.069836 1818.656006 67.054512 58.410824 68.048477 65.912964 75.013702 527.40509 75.022453 69.455345 82.065567 221.670837 84.08091 188.864777 84.985481 76.378494 86.99913 92.504959 90.034531 121.276703 99.000099 506.511322 100.020653 82.471451 100.995483 60.448429 102.037468 214.406738 111.0 373.735992 116.051628 121.972282 126.010185 1184.124023 128.00676 332.025543 128.049454 106.889877 139.007141 174.302963 143.063522 120.947411 145.010513 150.675034 146.01387 89.722412 185.018021 58.203194 189.021576 53.06897 194.990097 123.929802 197.014252 93.643097 204.080795 584.768616 205.07637 61.408966 216.080109 42.584972 217.983643 109.697296 229.07663 476.295563 236.051376 98.283501 239.050934 194.718231 244.088257 75.755081 256.085968 148.012054 260.049438 124.632751 264.04361 336.491974 265.050903 421.263977 267.053833 161.198761 272.993958 61.6394 273.00174 54.818096 274.998138 75.763802 287.052551 335.968323 288.046906 86.695763 288.059631 815.651123 290.046783 140.115067 291.059296 60.481327 291.953857 87.611397 292.063477 56.336258 296.020477 77.059433 304.066956 100.24926 315.072144 134.995682 322.010101 95.270546 322.017059 112.354431 322.025543 111.752281 323.027466 875.270447 323.036163 87.931984 324.017365 77.146751 333.985565 52.247814 349.923553 62.949913 350.038147 51.831856 364.057159 42.352242 365.964447 71.703369 366.978821 70.478264 368.96582 68.772675 369.118134 45.660244 369.971588 74.710686 370.125092 632.803528 370.129456 147.181671 371.036743 47.412323 371.089233 63.376518 371.117279 174.191574 371.133118 18250.835938 371.153656 42.319031 375.941284 78.979912 391.079224 625.371704 393.075073 177.655579 401.944397 116.011139 403.946228 333.512634 405.091583 296.332458 406.102081 2035.278809 407.096344 258.27652 408.095947 354.670288 408.102539 234.109161 428.957733 611.495422 430.957001 843.27179 432.949951 63.240543 469.995178 281.183563 470.995636 127.308273 471.995331 315.546295 484.460388 43.937668 484.793243 65.453087 484.970673 42.046249 484.984314 64.501244 485.02063 61019.585938 485.047363 1041.80127 485.979126 58.461052 486.322693 69.514168 486.511383 73.068367 486.839203 68.084007 486.873627 44.64069 486.928223 124.609161 486.970703 75.4459 486.983887 208.834396 487.018524 83828.867188 487.044464 1994.723999 487.99765 91.189621 488.986542 80.213348 END IONS BEGIN IONS TITLE=CCMSLIB00016268288 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162861 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(OC(=O)c2ccccn2)ccc(C2CCCCC2)c1 INCHI=InChI=1S/C22H27NO2/c1-22(2,3)18-15-17(16-9-5-4-6-10-16)12-13-20(18)25-21(24)19-11-7-8-14-23-19/h7-8,11-16H,4-6,9-10H2,1-3H3 INCHIAUX=FFDVSPJISNRIQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268288 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268288 SCANS=4382 39.022873 223.686325 41.714699 108.909836 50.015842 323.746521 51.022995 3537.545166 52.018074 217.793503 55.054405 4790.073242 55.061852 107.037521 57.070087 1584.598145 67.053955 97.046028 77.038826 318.261993 77.855652 97.130516 77.957832 113.565262 77.991707 90.783104 78.000107 283.964386 78.017258 328.967224 78.024216 164.948303 78.034172 219475.828125 78.044395 8754.074219 78.087624 16.04319 78.118942 26.827238 78.165962 40.73991 78.232628 77.480766 78.283455 45.651638 78.290024 796.139038 78.295532 736.137146 78.568306 40.955864 78.588669 15.477932 78.601059 51.348362 78.624084 31.0 78.630875 49.871372 78.671448 53.566204 78.687355 23.566204 78.779938 45.60656 78.855614 21.30328 78.871567 29.087326 78.877747 42.431904 78.959167 70.998108 79.030197 788.670532 79.054619 277.401947 79.084755 35.478878 79.191719 30.43285 79.218651 35.215008 79.229836 21.30517 79.240234 29.95681 79.664604 12.261034 80.049103 191.704285 81.069405 163.952087 83.086052 681.634644 91.054291 1681.831665 93.070503 135.516388 96.043991 20033.695312 96.055397 13.391551 96.505196 31.565258 97.062111 111.829132 103.053925 400.956818 105.069534 3151.503418 106.014877 90.477936 106.028915 32608.904297 107.024597 114.452049 107.048912 201.2995 117.069374 511.875153 119.086548 130.046967 124.038925 2685.556641 129.06987 137.697662 131.084351 284.250641 132.091934 117.435684 133.102356 69.306114 145.101959 79.912674 157.101501 81.304222 163.112396 348.226349 173.132889 499.779327 200.07048 2486.663086 200.081238 103.78405 231.176483 235.834808 256.133453 4111.26709 264.137329 334.623932 264.144562 97.05957 282.148621 5790.549805 338.210602 1634.878418 338.235565 60.308006 END IONS BEGIN IONS TITLE=CCMSLIB00016268290 PEPMASS=417.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elarofiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1 INCHI=InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29) INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268290 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268290 SCANS=4384 44.037548 161.004028 55.045425 109.939903 56.041012 469.492767 67.04821 67.236099 68.042351 38.660038 79.049004 63.844921 80.045242 65.401436 82.05983 80.197052 84.076889 2478.686035 91.050636 58.874928 93.06768 125.354462 95.083221 251.503296 96.077293 166.909851 97.062698 134.422501 100.072723 71.577065 106.062515 82.974228 108.042793 285.08313 108.066452 172.679688 111.090149 119.298004 112.073959 879.419922 112.109421 111.642937 122.09523 887.176147 123.078743 65.880035 129.103165 154.778748 130.085693 100.917839 132.044754 32.303841 140.106506 2703.284912 140.125854 14.845423 150.053619 193.523224 167.081436 1967.200684 249.124832 109.253387 251.177292 82.655693 260.139954 123.950127 278.149841 5562.65918 278.163086 25.917292 400.221375 62.490292 417.250183 905.137085 END IONS BEGIN IONS TITLE=CCMSLIB00016268291 PEPMASS=367.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162946 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(F)cc1)Nc1cc2c(cc1)cnn2CCN1CCCC1 INCHI=InChI=1S/C21H23FN4O/c22-18-6-3-16(4-7-18)13-21(27)24-19-8-5-17-15-23-26(20(17)14-19)12-11-25-9-1-2-10-25/h3-8,14-15H,1-2,9-13H2,(H,24,27) INCHIAUX=UYWFSSJOCMWIQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268291 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268291 SCANS=4385 37.999386 121.160324 39.008469 72.429634 41.013084 72.330597 41.025917 312.977325 41.030201 78.234947 42.020924 265.582855 43.040874 59.614819 44.037701 1121.586304 53.030025 181.392593 54.02454 305.264465 55.045616 5003.951172 55.05434 58.956303 55.450882 10.295264 55.511574 21.880459 55.869972 34.556538 56.012585 68.652641 56.040977 16644.962891 56.610729 12.932861 56.727257 10.919023 57.040054 36.3494 57.061718 69.877571 57.065868 45.625557 65.032738 69.167732 68.043129 157.50502 69.063942 3270.60498 69.07579 18.379023 70.059235 1649.421265 80.044876 310.932312 81.054764 115.595848 81.066307 96.851143 83.025726 77.34388 84.076797 1781.061401 92.045952 427.926697 92.051758 41.380383 94.060204 84.698746 96.078209 4886.55957 97.090408 53.161465 97.915543 52.787518 98.035431 45.337746 98.066963 96.452469 98.076576 97.355301 98.085785 56.418995 98.094193 78123.726562 98.105865 748.260559 98.198799 10.301445 98.382683 43.752567 98.387093 21.038027 98.420326 14.786847 98.501793 17.092842 98.622818 14.031675 98.70446 21.570292 98.711784 10.499302 98.752319 22.951956 98.766861 33.592274 98.824791 10.020794 98.847382 13.436024 98.954384 27.152174 98.9786 10.720493 99.018341 28.624947 99.045998 16.512512 99.052643 11.42097 99.090584 261.120453 99.125145 17.056255 99.156036 15.235304 99.291756 16.729668 99.308601 16.841457 99.639755 19.19729 99.688934 11.482933 99.700317 17.716141 99.826614 16.215067 102.184204 15.24894 104.047134 109.628639 105.06752 95.75338 106.063065 449.608002 107.059517 366.457825 109.043007 4966.799805 110.504562 17.652422 115.053833 134.209229 116.047966 656.397095 116.057655 82.40538 117.04258 21.074617 131.060623 98.28241 132.068039 674.023987 132.079803 214.336884 133.051895 48.622814 133.062439 90.515633 133.075089 2869.573242 133.084045 38.277073 134.058838 85.764381 134.071533 334.254395 143.059952 463.361969 148.084671 119.942444 159.077316 122.187462 160.086609 3993.2146 161.071106 331.342072 162.072556 37.976891 186.069244 44.223461 269.107727 87.39592 270.101257 96.298592 296.106842 80.79184 296.11908 5760.376953 296.130646 113.533386 296.143524 46.736515 297.127441 229.338486 365.178162 644.965149 366.172913 42.915672 367.193054 10492.811523 367.213562 46.791904 END IONS BEGIN IONS TITLE=CCMSLIB00016268292 PEPMASS=369.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PERINDOPRIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24) INCHIAUX=IPVQLZZIHOAWMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268292 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268292 SCANS=4386 39.037399 15.300867 41.025734 77.495232 42.021038 91.99662 43.006214 26.295776 44.037598 942.493164 45.021866 716.905579 45.025585 66.152008 46.017303 23.21394 53.028069 35.627621 55.045532 1985.047119 55.04995 56.584427 56.01796 14.450434 56.035023 27.148642 56.041061 6856.133301 56.045918 52.397915 56.627102 11.283688 57.025295 29.331877 57.059734 38.496986 59.041527 32.907211 67.236481 23.705437 69.063919 1137.349243 69.070358 51.186459 70.059502 464.233612 72.075516 3222.034424 72.0839 41.945236 73.05954 1273.25354 73.072273 12.517796 73.081581 34.664848 74.018768 1112.487671 74.023071 56.664387 79.05014 212.965866 81.065971 728.132385 95.082733 20.233187 96.077934 38.794018 97.098564 60.267941 97.926598 27.209196 98.008728 51.775543 98.035431 19.623512 98.047188 23.777063 98.05687 11.617785 98.071098 18.919079 98.080193 24.559326 98.085587 20.737877 98.093979 32980.367188 98.105347 242.742371 98.183746 11.716413 98.233467 15.584832 98.81089 10.973241 98.831764 10.864251 98.97081 15.499456 99.09153 94.042122 99.599434 15.763298 100.10923 112.842667 101.057312 49.804794 102.052856 143.257355 105.067421 25.921169 107.08419 104.058708 116.105164 157.952866 124.111183 1516.702271 124.118004 33.195278 130.085373 230.883011 135.078842 43.493 144.100739 442.55484 144.137863 77.309311 150.131439 18.556519 152.106644 113.986664 168.101715 59.77549 168.105453 16.556538 170.108337 31.03203 170.117401 3516.082764 170.125977 49.745815 170.131592 17.535919 172.133118 18182.539062 172.14801 68.360512 172.96814 18.899567 173.062744 13.347464 173.108047 12.111863 173.15004 10.800539 173.325897 13.204951 173.468597 13.253002 173.527374 13.943179 173.630325 19.773949 173.934586 11.42609 198.1129 44.172955 224.167892 56.254551 249.196411 67.194313 295.20224 1133.074585 295.21283 20.344324 369.240021 152.422836 END IONS BEGIN IONS TITLE=CCMSLIB00016268293 PEPMASS=464.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-1T5080OCPW [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1 INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2 INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268293 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268293 SCANS=4387 26.744293 57.787651 32.921818 46.215973 37.291428 78.720314 43.005184 60.826431 51.013462 331.410217 54.024799 245.103958 55.04567 48.7756 67.047424 84.908226 68.008553 39.263412 70.05912 36.729038 77.033119 90.045624 78.029602 1780.508911 79.013504 213.037674 79.017395 51.753014 80.045631 116.088455 82.061012 380.233398 86.372704 93.380165 91.047806 59.130859 94.062462 76.291412 96.066841 63.800076 96.077934 79.253662 106.00322 70.825958 106.026833 6782.544434 106.039268 71.806305 106.065109 135.379028 108.067093 75.412193 108.078926 3002.418945 109.073547 116.506866 111.090179 7562.001953 111.107124 47.724289 112.08786 79.352013 114.069962 63.344276 115.052711 103.211647 122.058907 405.040924 123.090988 43.168194 124.037514 309.416656 124.098831 238.948761 132.042801 32.031345 138.055161 285.031891 149.906158 32.895405 150.043823 118.695564 150.054535 31858.814453 150.068359 247.547028 150.2995 31.768728 151.074036 46.537308 152.070724 268.130463 152.078445 61.611549 153.044678 10250.524414 165.066269 338.987915 169.076035 794.453857 171.046753 59.752789 171.055222 3856.433105 171.074326 99.525902 176.069611 265.951477 177.067383 69.150078 179.059097 149.607895 179.082031 741.126465 179.094559 74.005516 191.082306 61.29985 196.999527 53.719833 197.018768 35.4202 197.047806 80.953697 197.056198 68.798019 197.071136 180414.328125 197.087753 4673.447266 197.195847 89.856476 197.211548 31.374241 197.478699 247.400269 197.48735 294.198975 197.789612 41.613911 197.866028 32.572815 197.911316 41.856026 197.9832 41.383968 198.034012 35.381565 198.191101 81.038925 198.250687 29.250353 198.349808 45.551765 198.402664 42.202942 198.411224 45.516151 198.45282 33.002842 198.833542 35.336571 202.0867 113.524101 205.097076 572.104004 206.101425 57.617496 214.087067 88.692207 217.096512 121.698875 219.113342 5782.506836 219.131058 76.609581 226.09639 528.966431 231.113953 382.947906 247.132889 351.926514 251.116806 65.543983 274.155243 200.25946 278.128784 4488.007812 293.138641 987.835144 294.147614 2400.207031 294.161163 255.052505 295.143677 150.145798 298.139771 49.212383 346.119659 888.91217 347.121826 320.7211 427.177277 259.671234 443.195618 38.476612 444.113403 77.774887 444.202911 45476.945312 444.227448 422.574677 445.167755 36.346626 445.230072 88.038651 445.584167 32.857899 445.787018 42.928356 445.821503 37.110298 446.289215 45.041798 464.210022 1251.026733 END IONS BEGIN IONS TITLE=CCMSLIB00016268294 PEPMASS=486.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-1T5080OCPW [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1 INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2 INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268294 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268294 SCANS=4388 111.090744 128.211777 150.054276 88.442116 187.047073 98.953407 197.071228 966.607544 444.204041 1147.43103 445.22049 27.716293 466.187103 1704.192627 486.192932 284.19986 END IONS BEGIN IONS TITLE=CCMSLIB00016268295 PEPMASS=356.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=succinylsulfathiazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268295 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268295 SCANS=4389 36.99234 99.003082 44.968189 215.113083 45.021366 208.40184 49.235699 91.625015 51.013878 148.755936 53.029213 175.065735 55.009247 4953.311035 55.020111 377.84726 57.979141 1829.833984 65.032158 12471.280273 68.33297 10.318675 72.992867 2206.103027 73.023209 3851.339844 77.034401 471.252594 78.029442 416.260986 80.045219 1867.50061 80.055092 103.864517 81.029373 227.733627 82.060898 935.684143 83.008835 141.482254 91.051079 2402.406006 92.046692 12178.174805 92.055344 199.727661 92.741035 39.933681 92.905991 27.417963 93.030876 3653.248779 93.041573 94.019615 94.062584 913.749268 98.998528 240.36644 99.004013 168.954803 100.006531 13216.228516 100.018959 83.199692 101.005341 393.082916 101.021187 7748.563477 101.789932 28.839289 102.031013 96.786743 103.050644 205.213882 104.047523 1725.553955 105.029686 248.201965 107.716759 85.496437 108.042656 25265.595703 108.05439 353.374023 108.078056 71.935211 109.099442 30.002956 110.058083 9800.894531 116.050461 138.424393 117.056366 2603.050781 118.055138 168.410446 118.063759 4996.015625 119.048431 104.82328 120.043274 885.153259 120.079903 557.301636 122.059418 509.048676 128.047333 295.208954 132.043594 3424.470459 133.052063 661.296082 136.074051 738.502502 140.016434 1293.683228 144.047134 155.056335 146.050766 61.101284 146.059784 11541.262695 146.081924 39.207767 156.011398 7443.356445 156.019867 95.297966 158.00563 45.084198 162.962982 859.283997 164.07019 2289.570801 174.055313 2752.818848 176.071243 543.913879 192.06575 25224.21875 192.082779 68.051834 202.061249 1337.187988 208.059402 196.917282 220.069763 202.360336 220.078125 80.900009 222.023331 241.256271 238.016037 344.279266 240.033936 183.124985 256.027496 6371.88623 258.022705 169.22789 272.048859 240.711746 310.029144 81.756035 338.027191 1350.657715 356.037903 550.631958 END IONS BEGIN IONS TITLE=CCMSLIB00016268296 PEPMASS=476.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ebrotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C14H17BrN6O2S3/c15-10-1-3-12(4-2-10)26(22,23)19-9-18-5-6-24-7-11-8-25-14(20-11)21-13(16)17/h1-4,8-9H,5-7H2,(H,18,19)(H4,16,17,20,21) INCHIAUX=ZQHFZHPUZXNPMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268296 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268296 SCANS=4390 24.954023 79.0 29.15773 137.0 42.008331 92.0 43.016636 1067.0 44.967632 721.0 45.011749 58.0 50.166203 92.0 68.018234 217.0 69.038628 1022.0 70.990013 2187.0 70.995796 106.0 71.054047 98.0 72.984375 112.0 79.022591 101.0 84.981697 105.0 85.046867 452.0 86.002281 1333.0 86.440292 47.0 88.017487 799.0 88.027679 94.0 88.033569 126.0 90.01358 61.0 90.034447 104.0 96.304398 67.0 102.023209 431.0 110.998337 251.0 112.998428 163.0 113.015373 30099.0 113.027367 119.0 113.560562 42.0 113.753128 34.0 113.814217 48.0 113.851982 60.0 113.882156 34.0 114.022774 271.419952 114.407394 39.0 115.011612 400.0 115.890587 68.0 119.994514 74.0 123.081833 89.0 126.010803 86.0 137.973221 95.0 138.011353 14888.299805 138.024872 93.0 139.659027 52.0 140.006866 148.0 141.047134 112.0 144.970718 130.0 144.989624 60.0 154.975021 32.0 155.038086 30575.0 155.051987 213.0 155.068893 41.0 155.724792 32.0 156.024673 101.0 156.034805 352.0 156.048035 266.0 156.268173 33.0 158.006653 90.0 169.957504 42.0 169.984467 369.0 171.996826 76.0 172.955963 75.0 173.017929 60.0 189.021042 126.0 198.013596 1079.448975 200.029068 322.0 201.184128 32.0 208.088135 94.0 215.030304 65.0 215.041809 132.0 218.912262 38.0 218.919235 102.0 220.803253 53.0 225.027283 183.0 225.090057 73.0 237.93605 88.0 242.055283 91.0 288.962769 141.0 320.934235 61.0 321.933868 56.0 321.942322 105.0 322.937866 84.0 322.953491 903.975098 322.963287 213.0 324.93924 60.0 324.949799 144.0 324.993042 80.0 330.923309 92.0 334.949707 71.0 349.943085 130.0 356.923157 90.0 357.917877 219.0 372.942078 922.0 373.08963 64.0 373.988129 53.0 374.941406 667.0 434.961517 581.3349 436.955414 657.088013 438.289276 57.0 442.914612 61.0 442.9328 127.0 459.958008 1345.0 459.976318 36.0 461.935455 104.0 476.981537 740.85614 477.17514 54.0 477.995483 90.0 478.208374 57.0 478.972534 149.0 478.990479 417.0 520.328979 109.0 722.646484 55.0 1057.065063 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268297 PEPMASS=359.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prednisone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3 INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268297 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268297 SCANS=4391 43.005478 1483.471313 53.029247 347.164307 55.010101 241.013702 55.045174 844.381287 65.031448 209.81662 67.04808 1173.209351 69.027489 258.021057 77.033997 1121.651489 79.049377 1788.06604 81.065826 1946.352783 83.045151 314.473083 91.051582 2650.171143 93.067131 2552.384033 95.047401 1066.648926 95.082886 1910.825439 99.043678 275.403534 105.067993 1585.806763 107.047401 428.212799 107.082771 1823.104858 109.06292 735.416077 109.099434 558.554138 111.078636 100.881981 115.053108 375.049469 117.068527 963.946167 119.084633 1644.762573 121.063583 4112.656738 123.077866 275.191742 125.059486 183.458374 128.06189 474.836395 129.068405 697.849182 131.084869 1151.63623 132.056274 735.499329 135.079391 1065.781372 141.068558 769.571045 143.085159 181.048477 144.056229 775.825989 145.064011 2279.236328 147.080139 8342.84375 147.115128 78.951523 153.090988 158.562683 155.084991 280.931458 157.099792 91.281342 158.0737 870.700012 159.080078 3299.638184 161.095078 1064.219727 163.072525 127.291878 168.092422 200.288696 171.080948 4769.464355 173.096298 2606.738525 178.076279 200.865097 179.085922 658.617065 183.079529 448.876617 185.0952 587.685791 186.937042 18.777666 187.074966 944.427917 187.111389 806.301208 189.090012 245.868271 193.10582 127.149612 195.07843 810.856567 197.096664 2068.165771 199.112518 1638.339966 201.093399 190.396194 205.10199 105.128555 207.076538 111.180206 207.117325 88.399368 208.08931 485.758606 209.097 796.137512 211.110779 905.6828 213.126434 650.29071 215.105515 444.372223 219.11644 344.111664 221.096252 592.76178 222.104095 744.883972 224.120148 286.535278 225.126755 1116.922363 227.113663 114.585365 235.112534 364.258118 236.119919 257.4552 237.12709 2349.905029 238.13649 367.793884 239.106018 359.337189 239.142136 944.43689 248.118408 484.744904 249.125717 1019.983459 249.135086 316.069 251.145187 276.802917 253.123413 686.125061 255.136688 624.545776 260.121765 239.818787 261.128937 372.764954 263.142792 1103.165649 265.121216 80.510033 265.157654 1895.306152 267.138275 509.309601 275.142944 336.56369 281.153778 521.614807 287.144196 318.320282 292.144806 299.208618 293.153107 780.878052 295.170654 414.976746 297.152924 143.77449 313.183502 126.785019 323.165771 340.612152 341.174835 90.527916 END IONS BEGIN IONS TITLE=CCMSLIB00016268298 PEPMASS=373.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loviride [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268298 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268298 SCANS=4392 171.065903 150.655441 373.048096 207.607224 375.045746 110.704407 END IONS BEGIN IONS TITLE=CCMSLIB00016268299 PEPMASS=518.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW678248 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32) INCHIAUX=BTOMIMSUTLPSHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268299 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268299 SCANS=4393 43.005566 206.528702 79.048767 31.220564 91.051704 1583.844604 94.062256 443.229065 98.996735 175.497665 104.046585 153.113052 105.054504 740.790527 110.056915 98.489159 114.032127 183.952835 115.039955 197.164902 117.055878 579.429688 118.063591 1905.673462 122.059265 1321.344116 122.999001 541.430542 126.993805 428.689789 128.04834 96.766258 130.063858 141.921799 132.043564 112.458992 134.058228 173.571182 141.009033 387.877563 146.059875 1558.757446 147.067612 2920.364502 150.01001 18040.837891 150.838837 14.467487 151.020645 224.589737 152.007019 2946.185547 153.979172 251.77475 154.989532 3010.387695 155.001678 102.285591 162.055679 576.40802 163.990143 361.00174 164.002777 125.016991 165.986191 111.631523 177.058044 115.814293 185.038513 187.415634 199.054169 770.036255 206.059158 180.134735 218.086349 124.190392 219.092117 190.727585 220.301773 17.95665 227.049423 188.856567 237.034149 75.562683 241.033371 207.696548 246.077728 216.563553 247.999634 119.888947 248.008057 279.874359 248.097046 297.935852 253.050095 595.759583 253.059372 170.904724 255.068741 4867.664062 255.088959 78.891624 257.047516 750.733215 257.065643 793.72467 259.042328 206.645569 265.026703 121.692734 268.041595 71.307266 274.074493 600.786316 275.996735 534.212769 281.048615 707.784973 294.020416 181.2771 299.994781 941.489197 300.015472 47.965145 301.995728 477.939667 303.992462 5419.836426 305.98941 2107.711914 364.027222 93.679558 380.05188 69.649384 381.05658 193.475983 393.021301 232.061218 394.042419 78.428818 395.015839 116.835098 395.031921 127.411827 409.049835 739.52179 411.050903 257.970703 419.037476 205.983002 437.046021 2019.448486 439.042847 1411.47168 439.064087 122.567528 END IONS BEGIN IONS TITLE=CCMSLIB00016268300 PEPMASS=540.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW678248 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1 INCHI=InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32) INCHIAUX=BTOMIMSUTLPSHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268300 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268300 SCANS=4394 43.005184 68.44249 123.041176 61.518932 150.009644 48.125462 152.004608 118.172981 156.986008 54.803535 239.128036 68.990128 295.153809 53.251968 305.991608 108.953712 439.042572 40.828556 440.045593 190.403061 441.033051 60.313972 540.015137 165.387756 542.019592 65.373634 END IONS BEGIN IONS TITLE=CCMSLIB00016268301 PEPMASS=413.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=172407-17-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)Cc1nc(-c2c3CN(C)C(=O)c4c(ccc(F)c4)-n3cn2)no1 INCHI=InChI=1S/C21H25FN6O2/c1-4-8-27(9-5-2)12-18-24-20(25-30-18)19-17-11-26(3)21(29)15-10-14(22)6-7-16(15)28(17)13-23-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3 INCHIAUX=NOQIYRGMEFBZTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268301 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268301 SCANS=4395 39.021671 328.242035 41.037071 1015.042297 41.044189 60.115204 43.052547 2292.25708 43.059185 163.697342 44.047745 1930.19873 58.063969 1104.978882 72.067688 79.765106 72.079887 15657.900391 72.085487 75.205132 72.089226 146.192719 86.086334 98.537781 86.09549 31709.068359 86.102776 84.30835 86.107613 222.558411 114.106888 119.282745 114.111763 68.371124 114.114594 33.225296 114.127296 93581.242188 114.139961 1181.784546 114.294998 11.857375 114.437675 96.55954 114.444389 75.359474 114.453667 15.490544 114.676643 20.840504 114.692863 20.711973 114.706619 12.867624 114.745544 34.99931 114.75238 15.027639 114.776512 14.063163 114.818581 27.605131 114.82621 22.335421 114.949837 27.579451 115.073204 33.848564 115.096481 39.728191 115.123985 63.043068 END IONS BEGIN IONS TITLE=CCMSLIB00016268302 PEPMASS=470.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162388 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21 INCHI=InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30) INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268302 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268302 SCANS=4396 43.015476 63.826714 44.011028 254.632172 44.04768 887.631104 45.031063 365.05719 56.047882 191.179337 58.06382 530.075623 71.071259 77.292847 72.079872 2017.597046 84.080132 126.432434 86.061615 80.447304 86.095558 13167.581055 86.10746 100.187782 100.111328 6241.753906 100.117973 126.873993 100.123627 81.662758 103.053925 154.432953 125.019066 280.266083 138.994354 704.901978 139.013092 30.352863 139.031143 584.624512 141.026825 78.77446 168.024826 473.386841 171.004898 121.369232 257.054077 419.903564 275.055023 129.774033 285.049652 433.154022 291.072357 211.963409 310.053833 72.576202 310.064056 125.253181 311.0336 44.541004 318.059509 510.44577 333.022797 163.065842 334.043091 125.309235 338.055542 74.510559 341.066559 63.092381 344.077881 214.178482 351.042175 67.686081 353.02948 2374.333252 353.043823 43.174564 353.06781 43.586868 353.079193 35.158936 354.021881 56.870731 362.087097 1278.863159 367.045959 284.567993 369.062317 434.792053 371.061523 83.179131 377.047913 426.084839 379.03363 92.340668 381.061951 2146.240234 388.166443 47.288864 397.056366 19990.611328 397.085083 24.504101 398.443787 16.003504 399.080414 87.041077 435.108398 125.423569 437.105621 70.942207 452.137604 735.181519 470.14621 9732.055664 471.174438 149.555511 471.20813 33.279663 END IONS BEGIN IONS TITLE=CCMSLIB00016268303 PEPMASS=384.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1199236-64-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(F)cc(Cl)c2)CC1 INCHI=InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25) INCHIAUX=JOCLITFYIMJMNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268303 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268303 SCANS=4397 39.02095 151.994385 44.047867 2058.473389 57.068699 534.976746 57.076008 88.025986 67.053047 442.618835 68.04834 252.063187 69.069527 327.791962 76.980751 97.491982 81.068497 583.530823 82.064415 1290.522827 87.053253 112.588844 94.063484 236.768799 95.072174 652.927917 98.096458 606.306946 108.08017 882.393188 110.095856 8650.169922 110.993362 11.563955 126.114502 115.008125 128.988983 676.411011 155.116959 499.131195 156.984772 9130.78418 211.180878 188.20578 224.061493 93.567604 226.042999 131.341797 240.058441 490.390411 254.07399 398.992523 265.091034 73.464661 283.101074 23662.585938 283.118317 52.994858 328.099518 117.259621 328.11087 111.590065 328.12323 1236.473755 330.122498 51.06715 384.185669 552.802002 386.189178 102.719048 END IONS BEGIN IONS TITLE=CCMSLIB00016268304 PEPMASS=420.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Terflavoxate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OC(C)(C)CN2CCCCC2)c1=O INCHI=InChI=1S/C26H29NO4/c1-18-22(28)20-13-10-14-21(24(20)30-23(18)19-11-6-4-7-12-19)25(29)31-26(2,3)17-27-15-8-5-9-16-27/h4,6-7,10-14H,5,8-9,15-17H2,1-3H3 INCHIAUX=VQTYZZPDAFGNCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268304 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268304 SCANS=4398 29.481932 33.572556 39.021305 158.088943 41.036957 379.898956 42.0322 86.266045 43.051044 46.04583 44.048386 65.188293 53.037773 32.476688 55.05278 1490.938843 56.048435 1249.389771 57.068844 588.378235 67.053246 403.101257 68.048866 33.515156 69.068878 1763.550171 69.079582 44.595684 70.063309 145.576035 72.079651 1449.859497 72.088463 26.998476 77.037369 58.639225 81.069443 72.724564 82.06443 413.83313 84.079941 14618.500977 84.090363 242.53746 84.098984 55.479343 84.590576 11.784347 85.088234 62.919765 86.094971 343.388885 91.017067 178.791397 96.079849 367.157013 98.09568 692.988281 105.031555 303.656891 110.095993 5173.716797 113.114304 23.949568 119.011902 460.190155 124.111824 255.348312 125.119659 4858.762695 125.127953 47.088772 125.134605 77.680122 126.575272 16.910337 138.128159 143.223007 140.032059 23.951796 140.083145 29.270647 140.132462 47.083389 140.143112 52318.679688 140.157333 283.611389 140.164871 35.456303 140.279617 29.517193 140.487305 29.877474 140.494751 11.652282 140.874786 23.335922 140.882828 38.395267 140.900192 32.194557 140.9104 21.562786 140.996872 14.197768 141.02977 19.849897 141.223053 32.747421 141.257187 15.625647 141.276718 17.121403 141.477036 11.768683 141.709503 14.07539 141.73584 20.880949 141.915024 19.189365 146.999161 74.423836 147.007401 7503.6875 147.020752 82.003647 165.018021 1190.659668 263.070251 5759.47168 281.079956 214.269516 282.083282 37.980709 317.12149 46.742313 335.128052 118.793732 420.218781 206.855835 421.21524 41.012192 END IONS BEGIN IONS TITLE=CCMSLIB00016268305 PEPMASS=579.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3922841 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1 INCHI=InChI=1S/C35H38N4O4/c1-2-43-30-19-17-26(18-20-30)22-32(38-33(40)29-11-7-4-8-12-29)35(42)39-31(21-25-9-5-3-6-10-25)34(41)37-24-28-15-13-27(23-36)14-16-28/h3-20,31-32H,2,21-24,36H2,1H3,(H,37,41)(H,38,40)(H,39,42) INCHIAUX=UCIXIQRCAGGOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268305 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268305 SCANS=4399 77.037453 1694.612183 79.053169 83.008301 91.053604 1513.907349 93.069427 1257.195801 93.077995 51.340481 95.048424 110.180573 103.053398 504.630676 103.072464 45.587662 104.956932 45.277386 104.975914 26.87269 105.001816 33.016598 105.015556 49.874287 105.032906 34274.105469 105.044746 437.935822 105.069572 618.848755 105.113655 27.112415 107.048759 145.16243 115.05291 47.047379 117.056587 34.754326 117.068954 104.257774 118.064606 456.784729 118.081291 29.631161 119.04895 116.855583 119.084747 315.081268 120.070351 40.552578 120.08033 23968.894531 120.087975 45.691219 120.093742 186.519073 121.064453 123.071037 129.068741 78.379395 130.063919 222.171738 131.04863 567.168579 131.062485 28.778072 132.080933 245.894562 133.064926 61.833046 135.081055 180.526047 137.1073 61.42551 144.081238 139.800903 145.0634 28.422316 146.060287 824.430664 147.044907 67.642197 148.076004 77.807465 149.058792 69.876564 151.075577 34.306503 158.057831 60.311138 159.067398 829.677979 159.07489 46.523052 161.096329 38.751244 162.096603 31.080893 164.107269 140.485596 165.069839 36.005096 166.076187 33.517883 167.085297 31.79833 172.074493 218.929245 174.092285 90.165298 175.086823 247.172913 176.109924 79.921623 181.101334 234.161682 191.085144 47.210918 193.101517 22.961195 194.067459 38.187836 195.079819 63.481869 202.088364 27.30191 204.102448 22.207855 205.102982 88.2286 206.09494 45.628437 207.118805 69.275726 208.115448 92.536469 209.097885 48.751431 210.100433 26.858635 221.093399 35.000664 221.096359 47.665192 222.128784 281.06546 223.110306 105.398979 224.108017 77.562553 224.114746 63.544037 225.111053 28.552059 225.126831 90.200249 232.112381 20.540874 237.110992 36.580429 238.129959 21.768759 240.158615 24.426918 249.127319 115.85675 250.106415 50.163692 250.114471 24.786747 250.123672 3123.286133 250.139282 49.36372 251.143936 263.033905 252.140747 21.966736 266.153046 351.443878 267.132599 103.110649 267.149628 4391.41748 268.133514 10351.584961 268.175598 20.665371 269.142395 24.50934 269.148529 39.347946 270.132874 31.183271 279.124939 30.483027 284.177307 124.671646 295.129395 62.752213 296.128662 979.639221 296.154846 40.394489 297.139862 30.254374 311.179352 20.592657 342.147461 38.660622 342.153351 26.106194 355.189697 28.7134 368.20224 1413.659424 368.228058 28.339994 370.180634 1411.466309 371.173523 24.241074 372.178894 20.572685 385.227112 201.678497 397.19931 29.574306 398.172913 93.325531 399.180237 44.676521 413.223145 1430.312622 413.240906 37.125141 414.206146 30.940657 414.218597 67.292336 414.234009 38.826046 414.243561 21.99592 425.189453 34.030186 473.231537 26.272287 490.250946 26.312315 490.265137 40.277657 517.258972 27.689098 END IONS BEGIN IONS TITLE=CCMSLIB00016268306 PEPMASS=395.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rimacalib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1cc(F)c(-c2ccccc2)cc1)c1noc(N=C(N)N2CCOCC2)c1 INCHI=InChI=1S/C22H23FN4O2/c1-15(17-7-8-18(19(23)13-17)16-5-3-2-4-6-16)20-14-21(29-26-20)25-22(24)27-9-11-28-12-10-27/h2-8,13-15H,9-12H2,1H3,(H2,24,25) INCHIAUX=MYTIJGWONQOOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268306 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268306 SCANS=4400 42.032471 262.174011 43.027054 103.701164 44.047894 390.161224 58.064571 144.193649 67.029022 49.651993 68.011917 643.885559 69.007278 114.527077 69.043701 2286.183838 70.064262 1396.489502 77.039268 85.944542 84.055489 67.02433 85.038849 1489.161865 86.060265 238.601089 86.070625 439.080322 88.004021 62.147682 88.0578 76.037079 88.074921 9485.978516 88.083458 194.394943 103.054077 731.738831 110.034218 1068.06311 110.069855 50.582516 111.054756 320.346222 113.070564 5476.915039 113.084557 63.496338 114.054405 65.910622 121.045357 443.44751 121.050705 28.628656 123.06897 34.288845 130.097336 10114.577148 130.106903 67.45977 131.092606 88.5513 133.04361 64.396866 136.04953 56.538986 152.061035 105.950142 153.075775 688.104126 156.07692 1088.546997 159.059769 118.410988 165.069061 106.531914 168.103394 42.83284 170.092422 540.602966 171.06073 243.597046 176.065735 24.938175 177.070358 1030.2948 178.078156 4997.707031 178.093567 106.004242 178.107697 49.798477 179.085068 7341.962891 179.099792 78.68586 180.079727 126.95858 183.05986 1509.109863 184.068344 3913.933594 197.076385 1264.155884 197.102798 2565.463867 198.083084 64.293884 198.095932 43.975788 199.09198 14915.147461 200.050247 12.755592 200.241898 13.624174 223.078201 49.498489 238.105209 456.635529 251.071091 66.447403 266.092651 86.599808 266.098755 322.376373 END IONS BEGIN IONS TITLE=CCMSLIB00016268307 PEPMASS=490.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vemurafenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCS(=O)(=O)Nc1c(F)c(C(=O)c2c[nH]c3c2cc(-c2ccc(Cl)cc2)cn3)c(F)cc1 INCHI=InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) INCHIAUX=GPXBXXGIAQBQNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268307 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268307 SCANS=4401 100.012001 409.764313 127.022644 4273.768066 127.035431 120.99836 128.00705 79.111023 129.03894 1204.55957 155.017426 3062.303223 192.069901 63.221218 200.026749 77.667763 255.032318 7401.154297 255.050735 124.642601 257.505981 15.066447 262.0336 149.666122 335.060303 332.507233 347.039276 249.535934 356.051941 187.713974 362.048004 1015.201538 363.055084 1530.30957 364.043671 264.064087 382.055664 143.557571 382.816864 27.911678 382.939789 43.843586 382.991577 60.666939 383.063721 46705.046875 383.087891 203.799835 384.103729 29.199343 384.509674 32.399506 384.755219 39.707302 385.374329 57.756084 385.696777 45.133717 386.186066 29.888981 426.11972 313.048676 490.080872 5205.356445 END IONS BEGIN IONS TITLE=CCMSLIB00016268308 PEPMASS=378.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=succinylsulfathiazole [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268308 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268308 SCANS=4402 209.077774 89.0 215.05629 74.0 378.033234 79.0 380.19223 115.0 885.094604 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268309 PEPMASS=443.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=methacycline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2 INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31) INCHIAUX=XIYOPDCBBDCGOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268309 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268309 SCANS=4403 43.015491 103.137329 196.061157 465.116089 381.060303 5375.283691 426.119812 10242.211914 END IONS BEGIN IONS TITLE=CCMSLIB00016268310 PEPMASS=372.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nemonoxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(ccc1N1CC(C)CC(N)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26) INCHIAUX=AVPQPGFLVZTJOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268310 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268310 SCANS=4404 39.021137 73.259537 41.037148 63.89217 55.053432 302.150238 69.068535 171.619324 70.064682 31.761042 79.052292 187.801346 80.047935 187.706314 81.069717 492.367981 82.063683 152.059235 84.079063 63.957348 94.064362 190.135056 96.080757 203.733902 104.049461 79.521622 117.057182 65.066704 130.064499 208.268799 132.057877 12.188686 134.058578 52.744034 144.081497 98.114349 145.052002 168.836624 154.065216 158.08754 156.043869 77.05735 156.081039 109.577744 157.074142 155.515427 159.054413 137.842834 159.061951 31.224974 161.046509 53.680099 161.07222 104.53054 166.067581 71.979996 169.056244 16.033913 169.075195 374.651031 170.04808 147.71933 170.095261 85.979355 171.067642 247.109665 172.039078 28.969658 173.071075 40.351551 174.054443 208.207718 181.074936 88.858116 182.058823 61.055401 184.06279 106.235374 184.076141 221.775055 185.068634 227.446091 186.090775 132.21463 187.026154 63.786228 187.048767 212.520889 187.083893 90.884148 189.06546 152.726135 196.064407 55.022167 196.07782 67.338043 197.071121 612.694702 197.110397 168.150665 198.079544 743.304443 198.090805 59.123436 199.055267 44.249062 199.092941 77.922432 200.071121 60.723625 201.066727 126.592323 201.07869 104.705429 207.090591 38.350937 208.068848 52.371296 209.072891 94.694313 209.107895 114.436234 210.093079 87.36071 211.086456 695.348755 212.061981 40.072948 212.130066 987.619751 213.065979 430.963074 213.091537 139.160553 213.102203 815.236694 214.087723 16.908926 214.108841 106.897224 223.086884 127.659859 225.101288 554.934509 226.073868 417.503265 226.115143 47.486206 227.084152 277.461426 228.074265 35.670795 228.138 113.717293 229.096451 126.78521 237.101501 510.050507 238.074432 56.563969 238.109543 593.243347 239.082611 114.53392 239.130035 88.406822 239.166595 23.741316 240.101089 79.191887 240.126007 4916.630371 240.150269 61.472084 241.096924 412.136017 241.63797 19.600552 243.073685 33.738277 243.110748 352.166687 251.118378 85.37851 251.131516 15.58117 252.126129 252.330215 253.096939 1361.237915 253.113327 34.870079 253.126968 16.231899 253.134216 3377.587646 254.118698 69.719154 255.113617 1625.230835 265.132294 238.941803 267.112274 1195.533447 267.148621 2774.018311 267.167389 52.669643 268.112946 120.66433 269.091614 492.225525 270.136902 259.553986 271.102081 14.25697 277.136902 99.932205 279.11496 120.988457 279.148743 2492.958984 280.168549 179.804092 281.091431 208.693283 281.128113 2343.445557 283.14505 102.78334 287.094971 48.852406 294.13269 452.477539 295.143036 2611.380371 295.147369 31.375519 295.158752 64.47979 295.164459 77.226967 296.114532 578.007141 296.140656 203.594727 296.15213 5006.947754 297.375092 17.941038 305.129425 26.820091 309.125977 46.767956 309.163879 66.299187 311.175659 8578.047852 311.193085 147.526154 312.291779 11.145347 313.489288 13.449608 321.12915 53.771137 322.125 21.69825 322.132965 582.379639 324.14566 112.220673 337.154297 1320.757812 338.153656 142.672836 340.138763 51.470154 354.183289 289.400574 355.158661 21.345062 355.166077 5348.214355 355.181244 26.208191 372.183594 55.208374 372.195709 12.912206 END IONS BEGIN IONS TITLE=CCMSLIB00016268311 PEPMASS=480.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0773 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(F)=CC2(C)C3CCC4(C)C(C(=O)NCc5nc6c(cccn6)[nH]5)CCC4C3CCC12 INCHI=InChI=1S/C27H34FN5O2/c1-26-11-10-17-15(6-9-21-27(17,2)13-19(28)25(35)33(21)3)16(26)7-8-18(26)24(34)30-14-22-31-20-5-4-12-29-23(20)32-22/h4-5,12-13,15-18,21H,6-11,14H2,1-3H3,(H,30,34)(H,29,31,32) INCHIAUX=GBEUKTWTUSPHEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268311 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268311 SCANS=4405 39.024288 62.494339 51.021683 18.999723 55.052757 169.006439 58.027351 68.406746 67.052994 286.66629 69.069313 536.92688 71.028412 229.504623 77.037498 72.612175 78.032829 280.655731 79.053131 690.990784 81.069214 1369.24939 81.077141 57.905491 83.085098 290.984467 91.054382 320.283661 93.068962 1719.034424 93.0802 57.670368 95.085411 1489.966064 97.066208 26.725109 97.099831 50.180489 97.246445 37.0569 103.027946 107.353745 104.048393 76.894081 105.044197 1390.585205 105.068474 589.950073 107.085045 2626.806641 107.094017 120.468582 109.100311 256.694641 112.054962 815.51178 113.038651 33.643246 119.086006 67.013657 120.055641 35.211048 121.057419 31.855371 121.101212 884.307922 122.05825 22.483734 123.058235 53.13372 126.070396 783.934387 127.038651 30.012342 127.043549 62.389454 128.050735 303.384521 130.066284 152.123459 131.084122 74.105713 131.091675 41.164494 132.055038 31673.912109 132.063049 70.701775 132.069794 145.87886 132.911392 15.844354 132.92038 28.886152 133.051178 35.069645 133.072968 86.719978 134.098938 45.910896 135.116409 364.168213 140.050247 6995.711426 140.061676 61.872025 140.069168 21.624556 140.085861 22.860909 142.066208 1864.337036 142.075317 43.367226 147.06572 126.923721 147.116272 52.209251 148.07196 130.326447 149.030731 11.755872 149.081818 24166.072266 149.097031 129.048401 149.135468 57.491306 149.191086 40.556789 149.234421 11.387374 149.830704 14.239361 150.065384 206.533432 150.079254 177.842911 150.109146 51.177151 150.121017 30.831987 150.218765 11.573646 150.405899 16.150093 154.066528 2947.651123 154.0802 100.442413 157.102127 39.558907 159.11821 46.110851 161.132065 167.57959 163.148315 1179.478516 163.15715 80.149361 166.064896 103.2164 168.083115 31.708132 180.082855 37.835361 210.127518 55.173382 210.133469 21.326788 227.180923 26.005423 248.142807 19.581358 248.14946 60.630379 284.198059 120.296036 304.207092 3626.61792 304.249176 15.309949 305.195984 68.950417 331.205872 39.852455 331.218658 662.65387 331.228485 46.988571 332.201965 82.384056 332.20578 43.217567 333.204224 28.061001 349.230255 86.909966 462.267456 229.488907 478.249023 35.545273 478.263 81.618027 479.263763 51.901184 480.277863 14176.189453 480.300995 54.333851 480.31897 22.924484 480.335449 15.428551 481.313782 14.082659 481.40152 20.868336 481.846161 22.007179 482.278809 33.916481 482.768616 27.592012 483.348389 20.578741 484.11203 15.071886 END IONS BEGIN IONS TITLE=CCMSLIB00016268313 PEPMASS=464.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NCGC00016823-01 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C INCHI=InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26) INCHIAUX=ZEMIJUDPLILVNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268313 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268313 SCANS=4407 39.020519 91.131638 41.036949 219.067184 53.038082 52.774734 57.068516 10109.083008 57.076538 164.265305 70.064796 83.902626 74.00502 69.704681 77.036629 120.082108 79.054199 794.292786 79.060356 170.349625 85.063507 71.228996 86.005844 132.376633 91.054169 573.485291 96.044121 125.224503 106.06443 7947.478027 106.073418 214.010132 107.165474 18.680529 114.000679 555.668274 114.037056 1314.184204 117.055672 28.073261 118.065002 1017.86853 119.048485 280.194427 121.007698 82.762383 127.033356 133.62294 128.050201 181.146866 131.047867 16.631182 134.060043 78.083633 141.045563 103.163918 142.030243 100.796661 143.063538 44.301594 146.059921 292.857269 146.069305 45.448715 147.02507 23.39897 160.042206 1278.400757 162.040298 94.330086 164.053482 160.637177 165.068008 37.750587 170.047852 43.3559 174.055023 745.574219 188.059189 131.531784 190.122574 156.224426 192.048294 314.53299 192.054672 52.717373 202.100372 205.714355 218.028442 96.650169 231.095749 53.646225 244.098694 220.493484 244.10498 51.673923 259.088562 49.941357 261.111725 31.580645 273.125 31.902573 274.110016 113.324684 276.118652 89.054054 289.09967 24.400127 290.105286 58.502998 305.092316 90.169067 END IONS BEGIN IONS TITLE=CCMSLIB00016268314 PEPMASS=478.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=137005-17-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1 INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28) INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268314 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268314 SCANS=4408 41.036709 186.993561 43.05283 232.344971 44.047962 782.153564 45.031723 426.194733 53.037178 931.985229 55.016823 376.069183 55.052773 291.608215 58.062969 180.534653 59.047916 144.787689 69.033409 169.004715 70.064163 97.449806 71.048203 351.198517 71.084496 96.756546 72.043808 70.056671 72.07814 75.99028 73.063332 371.277557 81.032669 2316.887207 81.068604 87.055351 82.027977 114.791756 83.04911 117.756172 93.069351 71.2836 96.0438 20.085352 98.060188 203.163712 99.04351 10021.710938 99.676025 18.368269 100.11145 2757.701172 100.124809 18.897987 103.053146 81.309685 107.085114 149.565491 108.04335 339.86203 109.028313 854.371826 109.100426 100.21814 110.060081 1073.852051 111.043854 96.639412 111.079193 142.756836 115.052864 121.96405 124.073753 106.980247 126.093338 25.439575 126.126053 147.365387 127.038895 2196.304443 127.054001 411.215454 128.061737 4797.487305 128.07814 48.24799 128.143234 2044.42981 128.850723 18.679934 129.965149 16.526379 131.046844 84.350342 131.051941 132.110199 133.104294 72.622261 138.054321 595.873108 138.092422 252.513748 140.106873 38.519466 145.065079 102.0019 147.026276 2270.908447 151.111359 103.0317 155.059387 219.124161 158.153275 65.559509 160.169571 3086.854736 160.184189 40.263828 166.085983 1955.80249 170.117218 27.314943 174.013214 182.860123 175.021118 14586.762695 175.035019 84.898254 177.016861 336.848877 182.154068 425.060303 184.097366 1120.350342 193.031723 3462.188477 193.045883 97.546013 195.027847 63.735794 196.134293 67.849312 210.14769 164.554077 236.162872 488.118713 236.172623 93.983513 240.197037 552.427002 242.20462 73.720367 254.175186 7319.789551 254.194626 102.070457 268.190369 3902.987305 268.209839 70.119392 269.020935 29.792839 269.183807 36.760406 283.044067 47.247692 319.062744 51.824806 428.190033 381.914642 432.216919 182.27887 432.226227 90.324623 446.200287 6002.049805 446.220428 61.585094 448.523438 18.105921 460.203644 71.454185 460.218384 199.064438 END IONS BEGIN IONS TITLE=CCMSLIB00016268315 PEPMASS=500.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=137005-17-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1 INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28) INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268315 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268315 SCANS=4409 58.063847 75.521027 110.059959 67.290192 114.128212 100.896385 138.055038 88.549896 149.022781 105.448311 158.155579 50.929028 160.169708 80.124435 175.021973 326.457184 182.152054 393.777466 215.012787 302.732513 250.178574 148.138794 254.174973 152.617355 268.18866 90.794357 308.183868 1524.747803 341.046783 1838.266113 343.038483 59.424767 500.208069 4529.854492 END IONS BEGIN IONS TITLE=CCMSLIB00016268316 PEPMASS=358.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=indomethacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O INCHI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) INCHIAUX=CGIGDMFJXJATDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268316 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268316 SCANS=4410 56.057049 118.158714 75.021973 459.599701 93.033417 158.165237 97.064941 133.082367 110.999069 4208.780762 112.9953 418.169281 129.009033 776.675842 138.994217 12752.420898 139.004868 1561.327393 140.990631 1495.3927 174.090912 231.500244 END IONS BEGIN IONS TITLE=CCMSLIB00016268317 PEPMASS=579.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160521 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-c1nc(NC2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C30H32F6N4O/c1-18-10-8-9-13-23(18)25-24(17-37-27(39-25)38-22-11-6-5-7-12-22)40(4)26(41)28(2,3)19-14-20(29(31,32)33)16-21(15-19)30(34,35)36/h8-10,13-17,22H,5-7,11-12H2,1-4H3,(H,37,38,39) INCHIAUX=OZHIVUNJPZMFBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268317 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268317 SCANS=4411 43.016178 182.764084 55.053146 559.754333 69.068817 245.553925 83.084496 208.38414 98.069908 117.029228 107.086433 101.412666 199.096405 240.118301 213.114456 85.470421 214.122269 288.56369 215.133347 220.23381 216.114761 109.969376 255.058838 719.919739 284.172485 98.764091 296.08844 88.029922 497.177368 2766.616699 579.256042 3610.387939 END IONS BEGIN IONS TITLE=CCMSLIB00016268318 PEPMASS=320.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imidafenacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268318 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268318 SCANS=4412 44.013294 165.820496 56.791042 45.321617 65.038887 206.842346 77.038055 573.664062 79.053421 89.972908 83.060242 2380.561768 83.069977 116.492516 91.054008 9587.344727 91.062805 48.030914 91.518829 11.65858 91.70916 24.388327 103.053375 347.079498 104.049202 8249.964844 104.05706 20.327126 104.062721 21.771336 105.032852 563.325745 105.072823 37.513184 106.064064 86.620186 115.054115 4412.548828 115.067505 81.984962 116.050919 89.649002 116.063019 172.096313 117.057198 654.896606 117.069824 8298.186523 117.087067 64.291145 118.017448 22.419273 120.080231 659.65918 128.062469 63.1063 130.064301 53.152649 132.044388 3600.420654 132.080307 306.536224 142.064575 35.247593 160.075607 81.448708 165.069366 270.761353 165.328629 35.925831 167.072678 45.287491 167.081116 146.353912 167.08609 446.178284 178.076843 179.66481 180.093109 64.407707 182.096313 11609.796875 182.113541 52.048367 182.807465 31.682449 182.955154 10.872103 183.081711 121.102531 193.088989 68.282738 193.100281 156.360733 195.116577 949.525146 195.688538 14.662028 205.090393 36.113441 208.112289 122.210403 210.091431 5855.480469 210.103516 47.364071 210.126984 34.422607 220.113174 96.997101 238.083649 57.196018 238.122406 17315.568359 238.144547 113.684242 239.372849 16.1101 239.606766 15.929307 240.149048 12.985902 END IONS BEGIN IONS TITLE=CCMSLIB00016268319 PEPMASS=510.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-TT7PL9XFE2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(-c2ccc(F)cc2)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1 INCHI=InChI=1S/C27H32FN5O4/c1-35-22-17-21-25(24(26(22)36-2)18-4-6-19(28)7-5-18)20(29)16-23(30-21)31-8-3-9-32(11-10-31)27(34)33-12-14-37-15-13-33/h4-7,16-17H,3,8-15H2,1-2H3,(H2,29,30) INCHIAUX=IHSGHTLNHSMKII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268319 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268319 SCANS=4413 42.035217 246.885483 45.034126 62.596397 56.013775 71.723389 56.049465 70.17598 70.028908 4387.98291 70.064758 68.515762 73.026955 56.556465 82.065781 43.749638 84.080788 85.296921 88.074867 168.92514 114.054672 4806.04834 143.081955 133.235336 157.098526 64.160027 171.112381 533.859436 297.103973 35.587902 298.097839 47.367596 313.118866 61.067047 313.126373 81.9916 314.131744 63.392395 338.122925 60.436806 338.133087 44.62772 340.10379 63.546585 340.110748 132.313156 340.146118 510.668701 352.144745 72.225235 354.160675 170.226685 355.154327 40.859344 365.149872 71.635002 379.144958 51.491508 380.165222 48.941151 380.178375 81.899055 381.186371 30.388865 395.151917 1687.571655 395.174927 71.091682 395.187378 137.001373 396.174927 96.460411 407.150513 299.541229 408.156464 484.888611 423.078796 21.244747 423.167786 278.081299 423.182556 15894.375 423.206909 113.771889 423.259613 24.716267 424.106598 18.440868 424.367706 27.295666 425.513855 10.058291 425.578918 29.664959 425.8638 24.501787 494.218903 99.795303 495.217468 25.564821 495.228394 206.057068 510.157745 118.935349 510.233582 241.215225 510.251129 36561.503906 510.279602 228.411362 510.384705 25.845732 510.562134 41.403278 511.107666 50.921497 511.195282 38.658188 511.218903 15.518948 511.234589 245.573792 511.304993 21.696449 511.686462 16.098951 511.777954 15.564497 512.1604 14.299915 512.208618 43.175629 512.480469 25.756212 513.020508 19.517738 513.357239 45.916809 514.38446 12.76543 514.74054 33.233967 END IONS BEGIN IONS TITLE=CCMSLIB00016268320 PEPMASS=286.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spisulosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCCC(O)C(C)N INCHI=InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3 INCHIAUX=YRYJJIXWWQLGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268320 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268320 SCANS=4414 41.038094 231.353424 69.069786 132.464737 269.303528 178.617584 966.529419 10.535267 END IONS BEGIN IONS TITLE=CCMSLIB00016268321 PEPMASS=441.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-2018682 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1c(Cl)cc(-c2nc(-c3c4ccn(CCCC(=O)O)c4ccc3)no2)cn1 INCHI=InChI=1S/C22H21ClN4O4/c1-13(2)30-22-17(23)11-14(12-24-22)21-25-20(26-31-21)16-5-3-6-18-15(16)8-10-27(18)9-4-7-19(28)29/h3,5-6,8,10-13H,4,7,9H2,1-2H3,(H,28,29) INCHIAUX=NFIGDBFIDKDNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268321 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268321 SCANS=4415 72.983955 3383.259521 74.981445 489.137573 99.994644 1276.548584 101.992638 80.269157 120.007072 66.308388 127.971504 113.499092 127.989792 6275.367676 129.987091 534.113708 134.754944 10.653832 146.000626 587.498352 155.963501 80.692337 155.98468 28630.947266 155.99791 435.617157 157.9814 4013.833984 157.993713 108.383583 198.031219 340.994537 226.096893 203.768616 END IONS BEGIN IONS TITLE=CCMSLIB00016268322 PEPMASS=280.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cgp 12177 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1c2[nH]c(=O)[nH]c2ccc1 INCHI=InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19) INCHIAUX=UMQUQWCJKFOUGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268322 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268322 SCANS=4416 25.39982 81.911888 28.99592 95.451881 33.078308 13.726574 38.01852 98.021568 39.024017 190.563324 41.0392 704.270264 48.483467 102.68277 53.888161 10.209719 56.05006 6278.78125 57.06982 5887.414062 58.066116 208.760254 65.038696 50.527763 66.034119 272.808716 68.049629 98.607964 74.060112 5581.217285 77.038467 146.761322 78.034195 1489.391968 79.054276 240.009338 80.0495 2503.372803 81.03302 264.651031 90.033569 157.933609 91.054062 1975.951904 92.049232 595.161438 92.268372 21.33823 93.033226 104.42907 93.044609 406.125885 94.02803 236.081299 94.06324 225.049088 95.061249 982.069702 96.045036 105.532791 104.049797 378.880707 105.044411 2785.067139 105.056473 199.127563 106.029274 1587.6427 106.064392 1433.863403 108.029709 156.724243 108.044403 798.345337 117.056885 1215.525879 118.028595 104.317146 118.054298 234.523178 118.064766 2870.248047 119.03614 67.205299 119.051567 89.754951 119.060883 741.49646 120.04303 188.205963 121.0392 949.872498 123.055305 2522.034424 132.043549 313.273407 132.06694 249.407333 133.039322 2391.962402 133.053497 409.398651 133.07576 1733.187622 134.023346 477.334229 135.054901 1669.258057 143.059464 831.74884 144.04454 723.626282 146.060013 1677.214966 147.033875 24.293333 147.054779 478.476105 148.039673 64.808739 149.033951 364.667786 149.071152 552.2995 151.050323 8280.96875 151.064667 235.185806 160.063461 321.606659 161.033646 2653.395752 161.071213 4610.728516 162.048935 93.666428 163.051056 1351.928589 172.04068 355.647827 174.041809 486.0047 177.06575 4693.315918 178.009445 10.648761 187.049789 62.167931 189.066193 26176.78125 189.08255 35.346611 189.862 25.718596 190.296066 32.363659 206.092255 1280.023804 207.075378 986.619568 224.102188 5790.086426 END IONS BEGIN IONS TITLE=CCMSLIB00016268323 PEPMASS=341.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pentamidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23) INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268323 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268323 SCANS=4417 43.028946 108.113892 65.038162 48.050873 69.069443 68.655678 69.111435 27.000648 120.044876 3200.519287 121.035698 47.136742 137.071136 797.254028 147.091843 93.118469 149.069168 186.97821 188.106888 194.247253 209.163727 80.557655 227.172409 34.682293 280.083496 22.074142 307.146637 55.816177 324.170074 1815.991333 341.189087 25.70071 END IONS BEGIN IONS TITLE=CCMSLIB00016268324 PEPMASS=392.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L001641 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25) INCHIAUX=XSOXUIXLUNBLJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268324 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268324 SCANS=4418 43.017914 802.377747 73.029495 86.776443 77.038483 402.999573 79.053871 335.328888 91.054359 3651.364014 93.033691 256.098297 93.070038 256.394012 95.049011 169.915802 103.05481 1068.558716 105.070312 659.549927 107.047821 417.631683 115.053566 739.566528 117.069572 1092.364136 119.084969 2503.922363 121.0653 258.197021 123.044838 348.834106 127.052994 84.519287 128.061523 203.540848 132.056213 1630.525879 135.043137 441.858459 145.076721 80.555374 147.044968 897.777832 147.080276 8745.290039 149.0616 311.514313 154.039825 967.931519 165.055603 1233.364136 175.038437 131.163422 175.075287 9009.496094 176.148193 34.540855 180.040604 199.02861 180.058121 473.083771 193.049759 8392.211914 198.071854 119.951889 221.080948 15279.181641 222.051636 55.459145 374.113464 489.313599 END IONS BEGIN IONS TITLE=CCMSLIB00016268325 PEPMASS=497.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atecegatran metoxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1 INCHI=InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31) INCHIAUX=XSNMGLZVFNDDPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268325 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268325 SCANS=4419 56.049778 1145.348267 81.177979 22.953972 84.041481 57.227119 89.038849 133.941757 90.046463 2518.325684 97.052254 97.535164 101.071251 179.224121 106.064575 909.518921 116.048698 611.743286 118.065498 727.476257 121.064545 1912.440918 124.996971 49.567799 131.007812 213.806915 131.060013 6689.432129 131.069687 69.27298 131.933243 49.275108 132.043335 310.355316 132.067932 10481.272461 132.08255 257.674713 145.074051 186.121521 148.087006 95.459648 163.086533 20999.427734 163.099823 162.602127 170.01889 92.257858 183.050171 177.889526 191.006165 226.513611 199.083649 134.62674 206.019669 227.710037 206.041122 74.725273 208.01268 124.356766 214.099182 84.802704 216.113968 62.961269 218.018692 386.204803 234.123215 555.37561 262.044006 185.689987 263.14978 280.595398 288.302734 16.892401 289.05188 140.085098 289.056671 1499.891479 290.038666 237.117569 309.062653 34.448399 317.047821 331.452545 404.09848 159.617432 419.109985 195.131683 451.134979 931.357605 453.08316 38.950893 497.121399 112.494003 497.139038 1179.91687 END IONS BEGIN IONS TITLE=CCMSLIB00016268326 PEPMASS=506.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Omipalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1 INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3 INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268326 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268326 SCANS=4420 143.062973 23.340626 154.064682 98.910774 193.078888 55.567055 207.079025 173.743668 208.086853 473.815491 250.099594 334.209717 255.093155 157.036194 265.096588 54.390106 271.093506 59.809345 274.097046 247.254242 283.096832 577.739441 299.116272 6236.533203 300.107605 162.950211 300.123962 6393.635742 301.106812 602.043335 301.398926 19.193586 312.100739 134.762085 328.063721 35.099392 328.118866 10991.973633 329.141663 76.210892 329.163086 23.667505 506.072113 11.48769 506.109406 6794.588867 506.132477 123.574783 507.073639 13.851537 508.121582 133.995026 END IONS BEGIN IONS TITLE=CCMSLIB00016268327 PEPMASS=351.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loviride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268327 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268327 SCANS=4421 58.96019 132.91951 75.022285 55.768398 77.038269 166.906357 79.054001 191.480774 90.039368 43.717995 91.054306 550.145447 105.06945 101.845901 106.06517 764.933899 110.998466 92.015213 115.053764 982.904541 116.04985 314.034058 117.069878 128.825012 132.079697 168.891693 134.059998 3199.108398 136.075104 64.459633 136.974426 184.451889 138.01091 27.774174 139.005951 175.142593 141.057663 38.745838 142.065216 2561.588867 146.058502 73.807663 146.975235 67.01857 149.083878 301.178253 160.074265 773.35907 166.005951 142.298599 167.012222 317.844025 169.010727 32.378937 170.97995 19.85659 172.955872 1889.634399 172.966614 23.115124 172.972916 38.359898 173.986893 2586.342773 174.000992 106.394417 174.823502 17.551905 174.952911 247.951599 175.031067 25.659019 175.984329 477.678802 200.965714 46.639027 218.094986 157.778137 228.057449 90.831779 252.058197 82.180168 253.065399 172.62204 264.03363 1377.783081 266.031311 360.297302 270.068756 198.804428 288.024109 59.068096 288.034241 3961.697754 290.031311 1174.00769 290.046692 45.195045 292.031403 81.274765 305.971222 33.560658 306.044952 6756.804199 306.068909 47.164112 306.086304 27.319965 308.042023 1771.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016268328 PEPMASS=428.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160576 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COc2cc(Cl)c(C(=O)O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1 INCHI=InChI=1S/C19H13ClF3NO3S/c1-10-16(9-27-13-6-7-14(18(25)26)15(20)8-13)28-17(24-10)11-2-4-12(5-3-11)19(21,22)23/h2-8H,9H2,1H3,(H,25,26) INCHIAUX=KQEXHXDPBYIPCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268328 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268328 SCANS=4422 36.379532 40.770721 44.979435 174.756805 57.986477 60.65134 61.077263 22.934355 68.050049 91.491882 69.986778 160.828171 70.994797 7198.470215 70.99939 86.514648 71.006569 81.776436 85.010742 4505.831543 86.608826 44.207611 98.005669 79.85585 111.012802 46.362843 112.020042 196.880539 134.020599 81.736847 141.010208 82.991173 147.025955 1188.129639 154.98819 65.323479 172.037231 1462.448975 172.04892 168.239197 173.001099 147.44548 179.067596 73.017677 183.039627 350.489563 187.997192 16.660267 188.052536 6963.462891 188.071198 28.032932 188.999344 345.664703 191.436966 23.23103 211.060974 40.202705 224.067352 317.838074 230.022064 52.131073 256.040619 7927.497559 256.913239 33.12149 256.978699 40.265686 257.020081 124.670586 257.048706 78679.609375 257.066589 1454.731812 257.512787 105.72998 257.522827 147.26474 258.036102 268.858978 258.249756 11.296203 258.372345 37.360867 258.422577 27.050241 259.043243 1565.899292 401.008392 66.899536 428.031769 1282.407104 END IONS BEGIN IONS TITLE=CCMSLIB00016268329 PEPMASS=338.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163398 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cscc2)c1 INCHI=InChI=1S/C16H16ClNOS2/c1-11(2)5-7-19-15-9-13(3-4-14(15)17)18-16(20)12-6-8-21-10-12/h3-6,8-10H,7H2,1-2H3,(H,18,20) INCHIAUX=IQPPNQQXTFLTIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268329 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268329 SCANS=4423 38.015434 266.31311 39.023701 540.70105 41.039005 773.859192 41.042877 148.853516 55.053715 189.553574 69.070168 2423.109131 84.001503 97.887032 97.009453 146.249191 98.999519 1609.413818 110.005547 3009.018066 110.018211 77.153648 116.982727 242.07811 122.004906 170.090073 126.012451 145.483841 126.967079 14254.538086 126.995003 484.657654 128.961823 539.040649 141.980621 45.97385 151.009308 220.481293 155.000839 112.713043 158.965378 222.530334 160.982117 172.788025 185.977341 1301.231323 187.975082 104.367966 235.992889 929.14801 269.979828 1300.453735 END IONS BEGIN IONS TITLE=CCMSLIB00016268330 PEPMASS=345.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=testosterone propionate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3 INCHIAUX=PDMMFKSKQVNJMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268330 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268330 SCANS=4424 21.579191 10.871664 55.018009 349.301147 67.054176 386.039368 79.054291 2009.693726 95.0858 1159.050781 97.064812 10977.137695 109.064537 11516.423828 147.115082 649.555237 225.161057 144.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016268331 PEPMASS=449.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4065169 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1 INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29) INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268331 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268331 SCANS=4425 79.041771 250.609406 117.056 124.536682 135.046219 554.062988 143.072601 1534.666016 154.066025 89.27816 161.062439 242.84404 169.076294 6217.918457 169.090363 70.949394 170.072296 58.174717 170.084137 71815.375 170.09935 703.46582 170.463425 26.991186 170.773621 33.384312 171.421524 27.198994 174.071457 195.889191 175.077621 173.175827 181.074966 179.095306 184.054703 716.858887 200.073959 148.980011 201.082123 11731.55957 280.06781 16460.349609 282.062103 232.855667 371.168823 67.210403 449.146545 1385.063232 450.739563 32.512146 END IONS BEGIN IONS TITLE=CCMSLIB00016268332 PEPMASS=835.905 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IOPENTOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34) INCHIAUX=IUNJANQVIJDFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268332 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268332 SCANS=4426 39.023136 38.772854 41.0392 53.665741 43.018978 61.578571 43.054348 46.812294 71.049477 1962.395264 71.060631 42.009483 131.070511 59.528023 374.983429 88.286163 449.026489 26.488855 450.024506 47.227478 463.034821 225.673782 466.047028 180.805237 498.876312 16.709106 540.085266 60.696533 574.911865 91.328285 574.919922 79.417953 589.939575 65.442032 591.927795 36.718826 591.944031 110.200729 616.928711 450.97406 616.942871 26.261002 626.776489 127.33857 652.78241 18.669821 652.790771 35.102112 652.798462 46.194942 652.823547 19.096798 653.773987 156.841202 666.96637 25.005522 666.979858 26.115038 717.832397 55.665264 717.85083 29.41683 744.843628 48.447567 761.868103 50.493225 803.879333 666.956909 805.858948 22.119457 817.856018 27.222759 817.889648 561.634094 817.919312 72.344658 818.88147 30.960323 END IONS BEGIN IONS TITLE=CCMSLIB00016268333 PEPMASS=434.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mycophenolate mofetil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3 INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268333 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268333 SCANS=4427 36.219402 44.555996 39.02383 112.42717 41.039364 290.039825 42.034294 2204.314697 43.018261 104.527687 43.054657 80.982094 44.050091 153.135147 45.033829 637.957458 53.038723 158.959488 55.018101 108.240028 55.053585 89.825317 56.049679 278.078827 57.070618 53.59565 58.06514 563.494568 65.038986 47.962337 67.055229 402.996765 68.049324 386.397552 69.069443 378.565186 70.065094 10701.260742 72.044411 195.499649 73.028915 63.469429 73.781143 34.643547 77.039078 157.935654 79.053909 1363.753906 81.069717 2866.990234 84.081024 4486.935059 85.051598 222.429993 86.060051 47.454227 86.096573 1796.158447 87.043274 164.890198 88.076149 192.943558 89.891136 45.495831 91.053963 1167.937744 91.061455 44.615143 93.069832 215.422882 94.064514 46.324631 95.048653 48.75457 95.085243 107.176445 96.079964 173.258011 97.064598 831.730774 97.072365 44.87851 99.044594 186.86113 103.054398 898.231201 105.069786 132.853821 107.048515 198.963928 109.064896 1216.719116 110.072502 57.308868 113.059486 123.941856 114.063019 48.822861 114.081329 94.902863 114.091255 77867.734375 114.104111 706.538269 114.401917 124.659882 114.408623 74.038406 115.053802 33.374126 115.087189 240.412598 119.086334 122.329819 121.066025 98.276131 123.0793 85.07415 124.051018 64.774925 125.059685 44.721149 128.058914 46.647442 129.069199 107.573112 130.087265 290.07309 131.048828 220.615051 132.052216 88.596069 132.101852 6581.231445 132.117798 90.786377 133.064758 40.006634 135.043396 55.573124 135.079788 398.427063 139.075363 864.076599 141.091141 534.376038 143.08432 69.732613 147.042908 108.387535 149.059402 928.996216 151.037979 80.87307 155.086731 43.763996 157.099792 49.915665 159.044159 6817.556641 159.053757 45.215153 159.057816 75.67292 159.082413 41.217552 160.086349 40.717945 161.062195 92.764496 162.066208 39.927525 167.069931 63.654205 174.103607 73.214188 175.076019 284.230072 175.108551 41.610073 177.055191 1344.272949 179.082367 84.185966 180.073837 46.311111 187.041214 88.016037 187.110504 55.878242 189.089981 71.303719 189.128998 125.261978 193.050323 304.930847 195.065216 9775.637695 195.079285 104.724731 196.08165 65.45079 201.053833 51.403122 201.091476 52.444996 202.098969 124.105309 205.047958 66.863846 207.056885 61.927544 207.065399 7965.307617 207.101074 40.286846 217.12207 101.907509 219.06459 66.735336 243.101395 44.187641 257.118164 47.164646 261.11322 434.814545 261.123169 35.168732 270.090851 39.186672 275.126007 161.859116 285.112366 6836.894531 285.133392 110.725189 286.125885 67.18541 303.123627 1532.276611 347.145508 424.778412 348.156525 47.147442 434.217712 4028.741211 END IONS BEGIN IONS TITLE=CCMSLIB00016268334 PEPMASS=456.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mycophenolate mofetil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3 INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268334 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268334 SCANS=4428 70.066292 157.404175 114.091087 3111.284668 114.103683 32.792072 END IONS BEGIN IONS TITLE=CCMSLIB00016268335 PEPMASS=489.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12966276 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCO)C1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1 INCHI=InChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31) INCHIAUX=ZVUSKJPRMYQKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268335 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268335 SCANS=4429 44.049576 37.657181 53.038616 80.382965 56.049515 64.594551 65.03817 416.616974 67.053787 726.769165 69.033119 223.189072 69.071426 59.527966 70.029037 162.122208 70.064743 78.380295 74.061508 76.398712 80.04892 272.950531 81.033524 211.710083 81.043274 63.156822 82.065392 323.159637 84.080383 423.76358 92.049034 2440.774414 93.057449 2298.537598 93.068275 66.271736 95.048653 595.652588 95.073151 80.885101 100.075256 66.701805 107.062561 232.454651 110.059784 436.51236 110.095558 45.976128 111.091599 150.184311 112.074974 717.713867 117.057526 43.414787 118.065636 97.496002 130.064728 195.919479 132.056 218.359711 137.07106 118.991486 137.083435 90.901207 138.091553 1156.14917 143.073853 118.271431 156.101974 518.041931 158.098068 250.365707 186.034668 26.843109 227.048187 136.748322 229.040909 83.076538 242.061462 57.916527 255.069611 121.212906 267.063904 54.690746 280.075104 32.881035 281.087067 39.189018 281.095245 36.177952 292.091156 196.61644 304.090179 87.757065 307.100037 320.187988 308.107819 971.627441 309.117096 1002.74115 317.086273 812.315125 317.102478 19.927006 318.064026 55.245667 318.071503 383.832611 322.103027 167.387283 334.109955 169.542709 335.095673 50.787285 346.111542 328.477081 348.12796 150.641418 360.099701 42.195251 360.126709 2040.327759 372.127106 351.945068 385.145538 700.233215 386.155701 84.831261 400.159576 12045.222656 400.18042 191.236069 410.145264 519.472229 410.164459 55.139561 411.12149 26.031567 411.13031 229.393951 428.154175 26827.419922 428.180389 100.961021 429.194672 74.808273 429.401306 36.619476 429.624451 13.4636 429.899078 18.057236 430.148132 725.202393 430.505005 13.83908 431.438446 14.454787 446.16626 497.983154 453.188843 81.159065 471.196381 2227.484619 471.211365 30.173161 471.229706 40.781139 472.204285 146.761169 473.193604 88.005745 489.181335 21.145765 489.206757 19344.550781 489.232361 114.99749 489.275513 24.897024 489.290314 33.869061 489.335022 35.5443 490.635254 32.124176 491.145752 10.13076 491.218628 141.695831 491.516571 20.228117 END IONS BEGIN IONS TITLE=CCMSLIB00016268336 PEPMASS=351.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vinpocetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3 INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268336 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268336 SCANS=4430 42.034489 80.927063 44.04987 734.711548 55.05389 90.441383 56.049873 415.588196 58.064934 363.35083 67.056564 56.468655 68.049095 84.74894 70.064972 503.128601 70.068741 75.662148 79.055077 48.070698 82.065338 151.18515 84.081047 157.766815 91.054169 1205.206299 96.0811 108.838661 97.089165 71.861382 98.095963 284.838226 103.053848 132.883316 104.049606 48.418861 105.069695 142.421997 108.079239 43.033508 108.088737 88.9842 110.09539 301.458008 112.112625 349.385071 115.053566 152.620697 117.057465 43.058712 117.069084 157.308289 119.086899 82.160927 122.095261 111.963081 128.048294 44.314419 129.069336 94.923271 130.064392 211.099518 131.08374 54.64238 132.080505 94.020576 134.096664 230.54155 136.111008 106.160011 141.069733 71.39946 143.073944 96.184502 144.081223 263.552002 146.09668 54.318344 156.080643 149.278534 158.095978 241.582138 165.068832 153.378021 167.074524 145.234207 170.056046 93.978882 171.09111 95.032608 173.108932 48.671303 174.055176 73.679924 174.090775 44.454491 178.077866 84.996864 179.076141 73.97757 179.085236 111.912102 180.080978 258.97113 181.07724 61.20673 185.106552 52.552814 188.07045 102.025848 191.074478 174.263016 192.090317 91.557449 193.090103 336.822937 193.100357 152.762405 202.08725 52.652054 204.08139 288.718658 206.095734 674.576965 207.116302 58.012882 208.111893 788.532593 208.131348 137.159378 211.136398 50.777866 212.069763 75.434395 216.103104 120.101074 217.090271 88.037735 218.096024 230.921753 219.115341 49.889263 220.112488 650.134705 222.117859 160.943115 222.128265 1778.882812 224.072083 52.468086 225.078354 68.926773 230.115097 64.581841 232.110413 54.237446 232.134064 102.759674 233.114609 82.128899 233.122772 193.86412 234.12793 1419.812744 235.119308 82.339325 235.12468 179.868958 236.10701 87.112991 236.143906 2201.591309 237.07576 113.085526 238.083145 137.227005 238.088318 76.157898 245.117004 53.894146 246.124237 161.326782 248.132019 286.415771 248.142838 584.926514 249.16362 42.875992 250.086441 388.482544 250.120773 91.802025 250.159515 1093.95105 251.096176 391.448059 251.156113 212.509323 251.170853 73.239166 253.109863 1167.333496 260.13443 49.419838 260.147125 223.019485 262.122498 233.189011 262.160583 126.361519 263.095673 79.365242 264.102051 258.545685 266.117645 6137.769043 274.120483 124.482109 276.103302 116.389099 276.126312 337.542511 276.139496 159.529282 277.110291 366.497955 277.17041 1702.195557 278.171906 83.493912 279.125763 1064.025757 279.184967 2047.47229 280.133148 8949.755859 282.132538 49.807678 282.148743 2780.248779 292.134247 507.143829 294.135742 332.64151 294.149139 8579.436523 296.17215 189.092224 305.143982 228.735626 305.164581 521.013489 306.141785 57.845024 306.150177 1504.382812 308.150116 186.425156 308.164642 8048.816895 308.187927 52.133232 320.163788 414.990265 321.124786 51.490616 321.151123 95.546341 321.160492 1090.900269 322.169159 2592.295654 322.180298 4646.617676 323.120209 43.37981 323.175537 6365.974609 323.202881 50.921474 324.194794 576.960083 325.170288 61.700623 334.180115 310.698395 336.184814 56.96883 351.122986 40.371265 351.171051 47.245541 351.207092 22451.052734 351.228058 226.828201 351.379791 43.76741 END IONS BEGIN IONS TITLE=CCMSLIB00016268338 PEPMASS=424.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR-122047 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(=O)N3CCN(C)CC3)n2)cc1 INCHI=InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3 INCHIAUX=UBHKJRYGKOSQDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268338 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268338 SCANS=4432 42.034878 111.4711 56.050331 29.856344 58.064976 501.340179 70.030441 104.826706 70.065208 299.009613 70.069321 38.879063 82.064522 180.93428 83.059288 52.265415 84.081589 164.730362 85.076591 340.992096 99.091904 674.370178 103.040581 40.549427 127.08606 2315.988525 127.10144 30.547266 151.02121 37.671631 163.021255 565.635254 165.015488 33.228806 165.068924 13.775369 191.052399 84.799881 195.079468 52.552219 220.07576 17.701027 223.076309 392.579559 224.05423 56.903069 238.037277 116.015747 238.098602 3398.156494 238.112289 16.788912 240.060699 25.130859 250.028946 102.394402 253.054993 598.104004 253.062805 110.421387 256.05127 38.938534 264.04892 80.958115 265.046082 20.001059 265.055481 450.75647 265.06131 16.957144 266.02533 108.719078 266.038208 19.782227 270.069855 177.55368 281.050446 2313.582031 296.074615 3792.175049 298.0737 76.534554 298.090027 2550.588623 299.123169 16.89481 299.757721 23.772448 309.081207 105.187965 323.084717 726.346008 324.048218 14.627474 324.068176 6221.771973 324.081146 24.919542 324.093811 116.75016 324.10614 1511.142334 325.066345 27.264523 325.089111 72.546509 325.100189 53.143288 342.079193 809.298279 352.077667 42.899475 352.088348 13.995865 366.103851 350.753601 367.110504 8053.362793 367.12793 38.974121 369.108429 166.821365 381.093842 20.015337 381.126801 5636.064453 381.143311 119.73571 381.158722 55.347939 382.886536 30.256233 383.120972 93.525856 383.124359 56.380604 391.131256 68.322792 393.127472 756.001709 393.157318 40.30521 406.157959 1436.083862 406.17981 52.414253 407.157349 26.555864 424.169739 422.497467 426.173248 25.47908 END IONS BEGIN IONS TITLE=CCMSLIB00016268339 PEPMASS=400.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=286456-42-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C INCHI=InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3 INCHIAUX=BQDUNOMMYOKHEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268339 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268339 SCANS=4433 37.007988 56.198856 39.023251 71.754288 41.039127 154.084259 42.034206 547.781677 43.018406 45.910751 43.030384 61.478207 53.039188 68.014465 54.033863 3105.804199 54.040447 73.018768 55.054405 72.548645 56.048599 64.321709 57.045128 42.743603 57.069931 1480.340332 57.074627 40.858101 65.038872 46.006973 66.033928 130.504501 66.04567 37.227741 67.041824 84.455811 67.054459 181.982117 68.050774 95.771881 69.044724 1323.830566 77.038498 380.713837 79.054222 941.824158 79.064941 51.722359 80.012817 140.104477 80.041794 40.940121 80.050171 65.439987 81.032944 92.15609 81.069618 1261.507446 81.079147 53.936707 82.028755 42.974472 82.052071 29.439756 84.05603 132.167496 91.040909 34.967621 91.054634 240.981613 92.04982 29.360474 93.057175 936.622986 93.070457 144.655869 95.049477 187.216171 96.045578 109.841446 96.055443 26980.195312 96.06575 180.516556 97.052574 342.888702 97.063431 611.699585 97.07399 34.786079 98.071671 387.09201 105.043884 67.14135 105.069229 119.493507 106.065033 271.895477 107.061607 37.747528 107.085609 114.316544 108.068192 40.048744 108.080498 1251.762085 109.051102 116.842293 109.074165 73.587318 110.05455 30.726019 110.059418 86.140808 110.070877 174.297226 111.079887 34.894669 114.066605 143.954575 119.084518 31.098188 121.051086 142.467209 121.075859 61.418896 122.072052 77.686142 122.097282 109.508652 123.0672 69.651192 123.079414 54.005432 123.091446 200.866745 123.100204 64.907944 124.050003 53.714714 124.073959 30.096197 135.068314 85.859634 136.075745 931.282043 137.083527 111.703552 140.029831 192.129883 149.069977 58.39172 150.06662 79.97802 151.07399 88.802315 163.091309 33.352913 166.09581 34.653114 188.119202 41.916145 189.121704 29.546261 200.106033 36.500591 206.053177 123.823074 208.068161 51.634914 215.129517 41.813629 217.106461 34.585068 218.114716 69.036255 219.060623 37.933079 219.118271 29.925335 232.06546 50.414066 233.140381 61.148769 234.047119 201.223892 246.086777 38.645988 247.090836 89.136002 248.053741 53.985947 248.097916 67.058334 261.091644 30.155706 262.066437 732.539978 262.114929 795.612488 263.073547 63.948597 272.099365 32.592449 275.072723 71.283867 275.088654 35.569828 289.089539 1752.924438 289.100372 121.427376 290.089722 154.053482 290.109406 431.280518 290.121887 53.365215 291.106384 30.825962 303.107056 138.575333 305.104034 33.878014 305.12085 13504.139648 305.141327 70.97673 306.112244 32.406799 306.139435 42.198486 306.153259 37.153606 317.106995 43.263321 317.121826 304.849396 380.165253 43.573429 385.149048 146.676865 400.072815 39.761303 400.16922 15698.605469 400.188019 85.603905 402.165771 64.737724 END IONS BEGIN IONS TITLE=CCMSLIB00016268340 PEPMASS=469.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ivabradine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1 INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3 INCHIAUX=ACRHBAYQBXXRTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268340 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268340 SCANS=4434 70.064041 336.281647 75.04213 59.572727 77.037567 267.243652 84.078423 182.555801 90.046837 39.0168 91.053902 2314.474365 93.069939 334.729309 102.045189 212.6996 103.053444 1089.521362 105.033379 130.817657 105.068665 239.494308 106.040985 41.999489 107.047966 591.484192 109.065155 418.639557 115.053772 1350.983643 116.061409 356.675903 117.069214 4209.745117 119.048058 335.292694 119.084175 521.130005 121.064468 5954.729004 123.042862 135.359604 127.056282 58.072891 129.068436 38.802189 130.037933 89.66449 131.048538 2015.472534 132.080963 88.147179 133.063843 1249.777466 135.042236 265.316559 137.058777 558.294922 144.057449 181.849182 145.064087 2196.737549 145.072632 219.008636 146.062973 123.21109 146.072418 23400.986328 146.088577 149.186371 146.166245 13.673662 147.043411 668.000732 149.060471 312.993134 149.09581 1069.391724 151.074677 2812.79126 158.073898 73.835014 160.075378 208.522064 161.059586 250.005295 162.067734 2671.666748 164.083344 129.116074 165.090485 153.284882 174.09285 201.198975 175.098389 1620.810547 175.108383 186.80751 177.019135 84.518112 177.090759 42828.785156 177.476959 14.632492 177.923767 35.454258 178.033447 16.421913 178.125519 23.570126 178.573608 28.884642 179.108627 99.046532 179.130997 41.619476 179.388306 21.148046 181.450729 22.483162 189.091721 239.769516 191.093918 379.94632 206.117691 8424.107422 206.140396 48.11124 247.123184 88.235306 261.131531 200.351059 262.143738 25582.123047 262.1633 92.898979 263.137054 41.299385 263.156006 124.775703 469.270721 540.238098 END IONS BEGIN IONS TITLE=CCMSLIB00016268341 PEPMASS=363.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(+/-)-E-Homocamptothecin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)CC(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O INCHI=InChI=1S/C21H18N2O4/c1-2-21(26)9-18(24)27-11-14-15(21)8-17-19-13(10-23(17)20(14)25)7-12-5-3-4-6-16(12)22-19/h3-8,26H,2,9-11H2,1H3 INCHIAUX=PAEZRCINULFAGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268341 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268341 SCANS=4435 219.092789 43.317692 232.102325 54.197636 245.113541 49.578991 247.090591 29.938808 248.093445 52.623207 260.095734 56.339317 261.1026 62.121227 263.084503 46.769215 265.094635 66.393867 265.099365 26.303856 273.137085 74.696335 275.116974 190.841461 276.133148 45.393154 277.094971 51.940979 284.095612 24.887861 288.083008 89.258575 289.096161 302.436951 291.108765 145.004913 292.123627 63.348705 299.117004 123.862762 301.093475 48.182602 301.133759 54.467697 303.108032 86.961121 303.114624 452.081757 304.108521 13.240087 304.119415 846.556885 317.127716 90.183891 321.122498 166.256851 327.111786 34.285156 334.127472 64.452805 345.124725 117.266876 363.134155 1197.93811 END IONS BEGIN IONS TITLE=CCMSLIB00016268342 PEPMASS=312.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Femoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(OCC2CN(C)CCC2c2ccccc2)cc1 INCHI=InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3 INCHIAUX=OJSFTALXCYKKFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268342 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268342 SCANS=4436 36.295773 94.0 39.021725 220.0 41.037678 476.0 43.60458 21.0 44.052734 139.0 46.623405 141.0 57.056931 83.0 58.066219 113.0 70.064674 262.0 71.131218 47.0 77.039047 161.0 79.053703 120.0 82.063255 93.0 84.048531 95.0 84.080139 3842.0 84.085976 120.0 91.053215 709.0 105.033966 102.0 105.070992 86.0 107.775139 50.0 109.063812 142.0 110.09301 98.0 110.097954 106.0 117.070511 123.0 136.058731 84.0 137.059128 343.0 146.096207 202.771255 146.100082 101.228737 158.108185 98.0 174.127747 98.0 188.14386 344.0 203.116348 118.0 312.197052 485.138885 312.207916 99.0 368.493011 11.0 578.020935 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268343 PEPMASS=390.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Antihistamine-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc1 INCHI=InChI=1S/C23H24FN5/c1-17-14-25-29(15-17)20-10-12-27(13-11-20)23-26-21-4-2-3-5-22(21)28(23)16-18-6-8-19(24)9-7-18/h2-9,14-15,20H,10-13,16H2,1H3 INCHIAUX=YGQQBKYVKLZEMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268343 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268343 SCANS=4437 50.647007 33.696224 67.053528 126.899414 80.048698 29.981062 81.056168 202.010193 83.028999 406.469421 91.041229 39.43351 92.048447 114.835556 93.055847 77.268898 94.051865 55.39991 95.059418 157.704147 108.067291 547.57251 108.080261 59.738091 108.916641 65.978287 109.027817 56.982609 109.036324 161.499115 109.044144 28557.603516 109.055321 206.398651 109.715988 21.976582 109.781731 19.201418 110.006813 13.888489 110.042885 91.331421 110.088066 28.561218 118.052338 2145.289062 118.063354 116.299019 121.075813 561.494568 131.059067 31.534952 132.068069 1452.22998 132.079819 74.122887 133.06308 2551.79126 133.07692 33.625252 133.969162 14.345624 134.070724 148.402878 135.092209 141.247208 136.088043 124.240501 136.099609 28.058386 137.09407 286.372284 144.067291 107.114693 145.075867 5672.460449 146.071167 3209.245117 147.088089 241.030869 149.107864 266.59549 156.068832 478.909454 158.072281 798.345093 160.086899 10791.265625 160.101791 47.352798 169.076019 203.533127 170.070984 475.20639 171.09024 298.081238 172.086807 810.327454 172.099075 1645.94873 173.085083 48.900696 173.117157 48.17448 181.07605 112.972733 182.084183 458.338837 183.100479 41.921902 184.086517 1319.238281 184.096893 85.185204 186.102798 782.413513 186.109116 40.16671 198.102554 3073.163818 199.077621 19.850639 199.110229 4212.530762 199.120224 202.857544 200.127991 30.0819 211.09729 2620.7229 212.10585 3505.9021 213.113739 78.477615 224.073898 19.084379 225.11264 109.334854 252.121735 19.286503 254.108582 709.219666 254.143967 68.236908 280.123962 533.15271 281.163513 2242.153809 294.174133 35.91346 308.155792 3434.022461 390.209198 4076.13623 END IONS BEGIN IONS TITLE=CCMSLIB00016268344 PEPMASS=377.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=picotamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCc2cnccc2)cc(C(=O)NCc2cnccc2)cc1 INCHI=InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27) INCHIAUX=KYWCWBXGRWWINE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268344 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268344 SCANS=4438 65.03791 408.859619 92.048721 1158.055176 107.060295 154.543869 163.040207 363.182953 269.092621 3285.605957 END IONS BEGIN IONS TITLE=CCMSLIB00016268345 PEPMASS=344.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-172576 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-n3cc(C#N)cn3)cc2)C(=O)O1 INCHI=InChI=1S/C16H14FN5O3/c1-10(23)19-7-13-9-21(16(24)25-13)12-2-3-15(14(17)4-12)22-8-11(5-18)6-20-22/h2-4,6,8,13H,7,9H2,1H3,(H,19,23) INCHIAUX=CNKRAEIVSKYEGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268345 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268345 SCANS=4439 43.016972 298.899628 44.047901 65.754784 56.048687 2511.524658 56.054993 105.161934 60.044296 159.970947 97.033127 51.859844 121.045616 68.836311 123.048553 76.351517 135.046112 68.621941 140.050201 49.414814 147.047607 458.125092 148.064819 75.596748 173.049652 75.073273 187.055374 31.573841 199.055817 29.944901 214.082703 22.874254 215.073318 1284.040283 220.078201 97.697136 229.087524 455.495667 241.08815 1271.717773 242.086182 71.321739 247.063934 55.124569 284.095612 31.746286 302.105316 390.652374 END IONS BEGIN IONS TITLE=CCMSLIB00016268346 PEPMASS=517.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-C39RW7KT94 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36) INCHIAUX=DCYGPXCSWDZTIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268346 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268346 SCANS=4440 167.08551 96.0 178.079391 88.0 180.789139 11.0 193.072464 86.0 195.078857 105.0 207.091019 392.0 263.128876 105.0 266.151428 102.0 266.169342 28.0 283.153229 302.0 474.229156 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268347 PEPMASS=539.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-C39RW7KT94 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36) INCHIAUX=DCYGPXCSWDZTIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268347 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268347 SCANS=4441 482.209137 580.261902 496.209808 65.013893 511.228088 54.57922 END IONS BEGIN IONS TITLE=CCMSLIB00016268348 PEPMASS=504.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-900 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1csc(-c2nnc(Nc3ccc(Oc4c(-c5nc(N)ncc5)cccn4)cc3)c3ccccc23)c1 INCHI=InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33) INCHIAUX=IVUGFMLRJOCGAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268348 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268348 SCANS=4442 65.037827 45.250664 77.036919 22.741455 97.010582 43.644218 117.04406 66.272919 129.044327 38.059937 134.070557 48.418282 144.057632 35.726246 160.074631 43.736652 171.068573 80.133568 185.042282 36.643764 189.077606 255.463791 193.073242 50.590286 194.080643 98.653511 212.051712 23.649189 225.049515 54.077168 263.088898 36.435024 283.10376 23.34594 284.114136 29.456535 287.076233 23.151575 288.083008 18.57023 316.07724 15.23342 316.090393 2911.591309 317.077637 43.814999 317.092194 80.91011 317.107544 45.683704 323.093048 22.226017 391.131439 373.253326 460.188538 33.302429 502.147644 12.741747 504.160034 5124.669922 504.187988 15.994331 505.183441 19.752832 505.192352 28.100952 505.201691 18.320736 506.151245 25.157816 506.169861 24.192894 END IONS BEGIN IONS TITLE=CCMSLIB00016268350 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=G8XHQ3A39H [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)23-22-16-7-3-14(4-8-16)20(28)15-5-9-17(10-6-15)29-12-11-18(25)21-13-19(26)27/h3-10H,11-13H2,1-2H3,(H,21,25)(H,26,27) INCHIAUX=VJRVZEJVUUHRRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268350 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268350 SCANS=4444 42.034252 114.42865 50.015022 130.146378 55.017151 319.769867 56.012341 645.930054 56.04813 147.523819 58.027351 96.398361 59.012554 75.383957 65.037895 51.921909 72.044006 298.785889 73.027885 592.15094 74.023026 612.839111 76.030289 1129.740479 76.039146 898.112 79.01757 77.135559 79.053703 53.563946 84.043922 2214.434814 84.053314 67.614403 91.053177 247.945053 93.033035 353.562714 102.054626 1590.53479 103.016747 723.298767 104.025169 13128.529297 104.037628 110.62175 104.051903 12.752505 105.036255 169.811951 105.044792 224.155716 105.056061 92.543556 105.67881 17.650984 112.038803 68.596962 119.073189 164.717896 121.027786 7550.840332 121.039673 144.993851 121.04554 102.009575 130.049561 1974.659058 133.028656 293.761017 133.039444 416.206726 139.053482 157.177139 141.069717 127.724571 147.007172 600.753296 147.042664 40.343864 148.07608 251.541016 150.102753 176.27388 152.062302 611.80603 167.050659 100.433189 175.038712 1959.838257 176.081696 6578.305176 176.098114 98.683266 177.07782 155.210648 180.056839 381.915894 195.042618 201.947632 196.044342 64.301521 196.052353 1098.459717 198.067154 1890.52478 198.603928 15.13741 208.063721 242.862396 209.059372 251.777084 215.071381 147.822601 223.038559 61.384251 223.077133 87.00843 224.044647 63.889435 227.069748 150.591782 227.092239 40.453064 250.068359 165.408279 251.070145 368.783508 252.078262 2655.609619 269.085907 205.944107 270.123779 3824.207764 270.141174 78.968185 281.110657 63.8992 282.122894 496.329102 284.091125 292.397522 309.101959 107.296036 324.134399 1582.328979 327.110229 471.060974 342.141205 123.350311 342.148682 42.51469 353.159119 176.37001 399.167023 173.270111 END IONS BEGIN IONS TITLE=CCMSLIB00016268351 PEPMASS=413.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinalukast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O INCHI=InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28) INCHIAUX=BZMKNPGKXJAIDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268351 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268351 SCANS=4445 39.02216 257.411346 41.037575 620.255798 43.053539 2094.761475 44.977894 755.941833 46.993599 97.731102 54.032806 1187.210693 55.053421 3147.625488 57.068939 892.56842 69.068939 2495.071289 82.064262 275.890991 83.084984 2936.230957 85.010223 4018.041992 85.100815 3350.636475 87.08036 1230.383667 111.079781 934.508728 112.0205 1997.922974 115.052689 524.906494 118.0653 1275.824829 128.048767 389.674408 129.091263 403.324127 130.065186 334.736359 138.037567 117.005814 140.052063 100.234009 159.025131 3967.535889 174.038651 75.350288 180.081726 447.296509 203.060394 77.514534 210.038559 1065.246094 212.052246 2820.644775 227.064438 1840.411133 229.07933 5307.726562 240.083405 3379.42334 240.101395 63.175873 255.058624 6431.477539 255.094055 944.644104 256.986359 44.456394 257.110992 9614.120117 283.090363 13386.979492 297.141968 290.216583 323.117889 115.906975 325.172729 2050.392334 339.151947 10020.453125 349.176392 162.287781 351.117523 100.485466 367.147949 1689.094238 367.183624 26377.880859 367.208344 80.693428 395.180298 1179.687866 413.187988 837.992249 END IONS BEGIN IONS TITLE=CCMSLIB00016268352 PEPMASS=505.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=126411-39-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC INCHI=InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 INCHIAUX=YQLJDECYQDRSBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268352 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268352 SCANS=4446 39.02174 267.647522 41.037987 1054.942261 57.069157 19063.878906 57.077579 289.158752 57.987255 49.977951 64.978104 161.026459 183.020813 128.224609 201.032776 154.369995 239.084015 256.717926 244.974915 736.248108 262.98642 10286.371094 263.005005 59.577099 280.997314 4402.859863 281.019714 131.396439 286.127014 90.017639 291.017517 1303.214233 301.04126 437.374939 309.028717 4863.991211 319.049286 23097.853516 323.175537 82.607964 337.046143 255.127884 337.060272 7531.226074 338.189697 41.140968 347.080261 14199.078125 348.070709 76.409676 365.090973 14915.100586 369.217987 274.532867 375.112366 8614.074219 375.132324 253.828033 393.091309 124.277527 393.122375 22306.380859 394.149353 104.15451 403.143158 11002.479492 421.136078 362.916504 421.153809 17050.376953 421.183075 106.524185 431.157104 531.682373 431.174866 9815.443359 431.200104 62.326031 432.194244 223.572556 449.185486 10807.808594 449.20813 60.854622 459.204803 1421.460327 477.216278 14811.750977 505.247711 11421.335938 506.433929 20.277525 END IONS BEGIN IONS TITLE=CCMSLIB00016268353 PEPMASS=280.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ramosetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C(=O)C2CCc3c(C2)[nH]cn3)c2ccccc21 INCHI=InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19) INCHIAUX=NTHPAPBPFQJABD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268353 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268353 SCANS=4447 42.021412 132.548752 53.029922 674.983154 54.02533 104.521217 55.009998 12321.051758 55.019783 86.778526 67.048531 1839.080078 68.044151 368.994812 77.034851 1781.713501 78.029343 75.093643 80.045975 3288.87793 80.057198 132.654861 81.041542 244.764557 91.051811 339.500946 93.055328 473.416809 94.062889 4608.907227 94.070961 56.260147 95.047432 285.277832 95.058136 2993.384766 95.904915 17.914253 103.052765 716.606812 104.047966 2534.283936 107.059143 2191.746094 117.056808 522.244446 117.068375 100.36171 119.060028 644.930359 121.075371 19985.927734 121.911301 18.10755 122.073265 371.367126 128.048355 258.06427 130.065292 1474.133057 132.080368 1217.696167 143.069153 44.365471 143.074432 292.694519 144.080612 5010.999023 144.093307 34.857487 149.071304 585.999023 158.06012 4124.993652 158.073532 56.668468 158.096207 372.79895 160.077194 114.453255 167.072693 46.308975 168.081573 718.000977 171.065109 81.311516 186.080811 88.962517 186.091583 8650.456055 187.103226 37.744511 220.100143 112.882439 262.132904 60.357632 263.140198 56.768162 280.145142 6480.986816 END IONS BEGIN IONS TITLE=CCMSLIB00016268354 PEPMASS=636.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PCO371 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268354 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268354 SCANS=4448 58.057365 213.883514 70.062813 127.025887 86.056938 419.525024 121.100906 93.009232 131.085144 391.730225 146.097015 475.166443 156.080185 302.47699 158.09375 102.083176 173.121124 144.393692 174.09256 2768.590332 188.143372 8100.218262 188.296234 45.288353 257.130035 180.445465 259.10968 53.88171 259.144318 46028.421875 259.1633 516.943176 259.624023 27.157118 260.755066 45.576702 572.252136 205.445251 635.338318 59.528645 635.369995 102.035118 636.208008 6939.399414 END IONS BEGIN IONS TITLE=CCMSLIB00016268355 PEPMASS=604.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tropifexor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1 INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38) INCHIAUX=VYLOOGHLKSNNEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268355 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268355 SCANS=4449 36.994289 177.74379 39.009365 218.144257 41.026123 259.771301 51.012829 104.0 52.993858 102.342506 65.032936 256.858917 67.048691 1133.644287 69.028633 6972.943359 77.034775 701.913208 79.051971 119.799629 81.066795 277.456329 91.051453 419.342255 93.067406 1474.825684 95.047531 546.202209 111.079041 134.742188 115.05304 111.457382 162.070999 60.371891 166.03183 91.114609 196.07579 181.601379 213.014191 431.526917 214.047272 700.116089 226.048813 98.228691 228.063766 2873.612305 229.239532 25.428534 240.063263 136.515091 254.077332 198.624283 277.043243 82.200104 282.073456 4909.4375 305.076263 508.368713 586.140015 2058.425537 604.151672 13160.485352 605.41217 160.280289 END IONS BEGIN IONS TITLE=CCMSLIB00016268356 PEPMASS=857.871 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IOPENTOL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34) INCHIAUX=IUNJANQVIJDFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268356 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268356 SCANS=4450 45.022915 49.283192 616.926392 213.341309 857.870361 1980.457153 END IONS BEGIN IONS TITLE=CCMSLIB00016268357 PEPMASS=321.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Encenicline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20) INCHIAUX=SSRDSYXGYPJKRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268357 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268357 SCANS=4451 36.993393 95.711929 39.010262 208.055237 39.013359 82.417305 41.013149 99.481285 41.026489 153.430725 42.021435 286.205383 53.029991 380.317261 54.026287 313.138092 55.046379 1713.495117 55.055016 140.442978 56.041531 1117.0896 56.04726 259.784607 65.032776 103.62619 67.035713 278.869293 67.048836 352.482788 68.044029 1204.39209 69.064354 185.96666 77.034264 766.587219 77.040794 45.303398 79.050598 2488.160889 80.045929 905.658203 81.066376 3966.30127 82.062057 6327.706543 82.071144 199.317139 83.058723 57.335701 84.077164 100.669693 91.051926 599.562744 93.055191 102.971581 93.067787 649.430054 94.063576 596.33667 94.07299 43.427876 95.047424 79.358932 95.070427 1306.650269 96.078751 451.741425 108.079628 667.887695 110.09523 9148.110352 110.107315 129.792374 111.802986 10.412294 122.999489 529.309814 125.10672 105.424538 128.106415 529.052673 134.016342 148.412247 142.971909 52.854561 153.101013 126.582237 159.015305 82.926682 166.972351 1147.006104 166.979141 160.555313 168.988861 100.104614 180.988968 268.994324 184.982773 74.382774 193.984894 116.08049 194.966721 6914.755371 194.982025 24.383442 194.990738 255.382858 207.001831 76.166702 211.993317 235.166382 262.045197 69.102333 276.061462 291.269318 304.051819 268.249512 321.082581 16250.703125 321.101685 100.785957 322.994202 43.698967 323.200531 22.901899 END IONS BEGIN IONS TITLE=CCMSLIB00016268358 PEPMASS=346.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-457920 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nc2c(cc1)[nH]cc(C(=O)NCc1ccccc1)c2=O INCHI=InChI=1S/C18H17N3O3/c1-2-24-15-9-8-14-16(21-15)17(22)13(11-19-14)18(23)20-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,22)(H,20,23) INCHIAUX=DGFVZQGXKQCQGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268358 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268358 SCANS=4452 97.098869 133.0 148.11377 67.0 346.122223 73.0 1190.306763 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268359 PEPMASS=324.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-457920 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nc2c(cc1)[nH]cc(C(=O)NCc1ccccc1)c2=O INCHI=InChI=1S/C18H17N3O3/c1-2-24-15-9-8-14-16(21-15)17(22)13(11-19-14)18(23)20-10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,19,22)(H,20,23) INCHIAUX=DGFVZQGXKQCQGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268359 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268359 SCANS=4453 65.033394 1032.1698 78.030067 419.634155 91.001228 10.032647 91.028168 20.994524 91.0382 95.399101 91.051689 24546.480469 91.062004 201.809998 91.520302 21.284998 91.795746 25.599781 91.891655 17.014368 92.012238 53.565361 92.659851 11.993099 93.042152 127.134392 105.043182 1081.274414 105.052345 24.240721 106.02668 161.643417 115.028717 345.290131 117.045578 58.23782 119.059395 33.396343 121.039818 84.038116 121.075127 43.665592 133.034348 52.223507 133.039642 1073.443848 143.023849 4207.881348 143.031845 96.32312 145.0392 1404.586182 145.051559 30.820887 161.034225 2695.411377 162.030914 88.738472 163.051437 53.483559 171.018448 282.260681 174.075317 74.936081 175.050049 174.616287 179.045715 88.407295 189.029602 9820.683594 189.04245 89.977875 189.053467 42.136112 189.065292 68.033371 190.026138 52.650818 190.045975 27.056242 207.040726 494.513184 217.060684 11002.333008 217.07753 122.897591 218.055023 80.980385 219.139816 13.783431 235.070496 480.072815 253.096939 166.859085 281.128815 104.453674 324.141205 47.99823 END IONS BEGIN IONS TITLE=CCMSLIB00016268360 PEPMASS=361.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nadifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268360 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268360 SCANS=4454 43.042892 59.739529 55.046551 364.047607 134.037872 34.163715 137.094604 36.976276 161.051315 798.705017 162.071121 193.212433 174.069778 75.244949 175.066849 199.174805 176.087296 50.823643 188.088333 57.553459 189.082748 410.5849 199.066711 87.557579 201.045303 145.596237 201.078217 89.740593 201.086105 34.805962 203.098663 43.842972 214.055984 92.822914 215.059402 48.413792 215.097046 140.281937 217.041489 53.510269 229.040436 300.435303 229.076294 22.996458 257.071075 498.263916 259.08844 23.525541 283.088287 660.737427 299.117004 112.881287 301.098816 779.209351 325.125671 70.872185 325.1362 286.886017 343.126587 20.199011 343.14566 38295.859375 343.163055 39.136116 343.170044 344.63031 344.833862 15.951555 344.866669 10.524323 361.156006 2959.472656 362.154053 52.71978 END IONS BEGIN IONS TITLE=CCMSLIB00016268361 PEPMASS=442.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tomeglovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28) INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268361 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268361 SCANS=4455 55.04607 826.720581 73.060226 3895.239746 73.068008 30.542084 77.034859 54.391109 80.045227 271.441284 83.045601 108.700653 87.077797 67.394508 105.067986 42.926563 106.053009 80.663429 106.063988 76.973129 107.058846 10939.692383 107.066406 18.194569 107.709251 20.960773 108.05069 71.08049 108.056267 57.262375 108.066811 27329.271484 108.07885 186.857147 108.740608 11.852314 109.009636 12.416248 109.050858 637.920227 109.06498 120.313698 115.053658 120.46579 120.067863 35.166706 127.052406 27.403912 128.060333 158.884674 133.075928 70.328362 134.047028 90.954453 135.054291 157.192902 144.07933 186.452087 146.086304 83.128677 154.061035 44.564362 155.059906 53.492771 155.072342 297.898682 156.080566 2126.853516 160.07666 36.432278 161.071091 209.839203 161.107422 182.57402 169.086487 33.771679 170.096298 3278.584961 171.104065 3959.742188 171.117828 30.240496 172.115662 45.533958 178.110809 198.42598 185.104233 95.27169 186.092117 231.831848 188.10878 60.024662 189.102203 174.968369 191.112793 23.901497 191.118729 409.77771 207.113907 320.279022 208.120514 21337.238281 208.137024 58.988731 209.070267 17.950771 209.136444 51.679176 209.145218 30.125891 209.246933 30.104645 221.049713 56.01532 222.051193 28.858389 234.056854 163.629501 234.062836 91.191971 236.075287 105.594421 252.067978 122.153374 263.140259 104.247223 278.163849 122.96701 278.170776 44.511303 332.206268 48.87989 342.128754 235.499527 352.107147 106.325958 363.19397 112.985298 364.197479 56.840137 378.218933 86.243332 379.215118 57.145504 396.174561 151.349335 427.157318 87.214027 442.177124 102.731323 442.182983 140.148514 END IONS BEGIN IONS TITLE=CCMSLIB00016268362 PEPMASS=464.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tomeglovir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28) INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268362 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268362 SCANS=4456 193.087845 88.9804 230.10199 35.351978 258.055969 74.023781 464.16214 176.718033 END IONS BEGIN IONS TITLE=CCMSLIB00016268363 PEPMASS=374.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cdp-840 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C(Cc2ccncc2)c2ccccc2)cc1 INCHI=InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3 INCHIAUX=UTUUPXBCDMQYRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268363 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268363 SCANS=4457 55.010208 49.599178 141.067307 101.291519 142.077911 465.701843 152.061874 4375.388184 152.973511 42.525284 153.069733 10411.444336 153.083679 80.569099 154.037201 66.053627 156.058075 117.224701 165.069962 295.859955 167.085266 99.738464 168.055725 45.721321 169.065689 342.995026 170.071991 934.105042 170.082443 29.379288 180.05722 1335.619751 181.064987 6746.443359 182.060913 76.327957 182.096832 136.934616 185.095505 181.493332 197.062958 92.150024 198.067902 1174.41748 198.076355 53.134483 213.062225 46.39122 213.071976 56.109016 213.091003 30681.261719 213.10318 44.633858 213.108261 220.92688 214.247299 10.496465 214.424622 11.379268 214.816116 27.367735 214.92662 19.500584 215.186264 15.365159 281.125732 65.466858 281.153625 13985.007812 281.167664 54.409492 281.173157 38.270962 283.52066 22.733177 END IONS BEGIN IONS TITLE=CCMSLIB00016268364 PEPMASS=439.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KRN-633 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268364 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268364 SCANS=4458 71.042793 135.0 81.051041 87.0 129.05304 30.0 223.096222 60.0 261.144653 102.0 358.057434 123.0 360.054382 78.0 592.293701 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268365 PEPMASS=417.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KRN-633 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)Nc1c(Cl)cc(Oc2ncnc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26) INCHIAUX=VPBYZLCHOKSGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268365 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268365 SCANS=4459 77.03463 124.176857 79.039261 194.597687 90.03125 211.535736 94.06337 150.974838 95.011742 54.441566 104.049202 54.341751 107.035294 1259.126831 107.048141 68.569786 109.050331 175.536728 110.035339 533.801575 119.037529 245.35733 120.043518 510.113525 122.035507 37.054764 122.060432 41.633469 123.067215 74.195076 125.059135 1384.814209 125.073196 57.872822 126.011284 130.460541 127.018539 184.145432 136.03891 455.113007 137.046051 906.045349 137.05835 218.011383 141.020844 45.609558 147.032227 197.664474 152.070023 2059.840088 154.022125 71.532555 163.051254 152.269333 164.03653 410.189728 164.069458 196.047913 168.993362 71.294128 179.000061 362.837128 180.065033 914.634094 190.051575 192.847397 191.044983 402.204285 206.069824 33.150551 207.078873 89.254524 297.03186 82.161057 314.030273 531.838867 316.024261 124.894722 316.049561 362.743469 317.048645 76.2323 332.077667 2180.832031 334.075134 170.027451 342.0271 1959.394409 343.049072 66.645508 344.042389 188.92308 345.02536 51.049068 358.034119 134.092728 358.058868 36848.066406 358.080261 177.300827 359.303741 33.299637 359.394867 20.617228 360.073669 21.239929 360.413269 19.562925 381.156769 25.382397 417.133331 2497.604248 END IONS BEGIN IONS TITLE=CCMSLIB00016268366 PEPMASS=499.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PH-797804 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268366 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268366 SCANS=4460 293.090546 306.067108 344.008301 61.034321 358.984131 111.256859 372.005035 348.19223 499.047577 339.141663 499.07193 70.931 END IONS BEGIN IONS TITLE=CCMSLIB00016268367 PEPMASS=477.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PH-797804 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1 INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28) INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268367 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268367 SCANS=4461 77.034592 49.529007 89.03714 53.478134 101.019623 348.006775 107.028091 376.446075 127.012398 105.430923 127.034767 59392.835938 127.047859 541.921875 127.061195 18.925455 127.156815 17.264244 127.67572 11.899961 127.974327 21.759056 128.016693 19.265495 128.585388 27.085938 189.101685 189.324127 212.072159 90.703438 319.994141 40.443611 339.106049 337.302277 383.120178 120.20182 446.020752 1182.361328 448.019928 418.626312 477.062683 616.6026 END IONS BEGIN IONS TITLE=CCMSLIB00016268368 PEPMASS=446.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Basmisanil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1 INCHI=InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3 INCHIAUX=VCGRFBXVSFAGGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268368 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268368 SCANS=4462 43.0061 1720.645874 95.026649 1221.113281 101.036324 211.468964 113.038422 167.203064 121.04361 1848.838501 122.02359 1211.415161 122.035904 284.25531 123.035149 693.821411 148.055481 17953.759766 148.068161 244.785797 190.045975 68.428696 190.066299 11986.317383 257.059357 3036.585693 END IONS BEGIN IONS TITLE=CCMSLIB00016268369 PEPMASS=317.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BW B70C [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C=Cc1cc(Oc2ccc(F)cc2)ccc1)N(O)C(N)=O INCHI=InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21) INCHIAUX=UAIYNMRLUHHRMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268369 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268369 SCANS=4463 42.021149 107.372368 60.037586 2441.50708 91.052551 181.941559 115.05368 1734.117432 117.068794 138.190567 125.041702 115.891396 127.053955 102.498909 129.069412 2954.210205 130.07724 4549.205078 199.058899 49.689064 241.100479 298.854767 END IONS BEGIN IONS TITLE=CCMSLIB00016268370 PEPMASS=577.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160835 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(NC(=O)NC(CC2CCCCC2)C(O)CSc2nnnn2C)N=C(c2ccccc2)c2ccccc21 INCHI=InChI=1S/C29H36N8O3S/c1-36-23-16-10-9-15-21(23)25(20-13-7-4-8-14-20)31-26(27(36)39)32-28(40)30-22(17-19-11-5-3-6-12-19)24(38)18-41-29-33-34-35-37(29)2/h4,7-10,13-16,19,22,24,26,38H,3,5-6,11-12,17-18H2,1-2H3,(H2,30,32,40) INCHIAUX=IMBBJVLVGZVJAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268370 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268370 SCANS=4464 46.984886 49.170544 57.036823 93.352913 67.048332 213.580811 70.059784 136.33345 74.002266 114.155365 77.035606 121.657333 79.050903 154.016022 81.066406 304.251099 83.082008 111.462547 85.008492 89.067017 86.012062 89.147385 88.020065 110.592888 91.05127 156.289352 93.067612 173.47847 95.08271 200.156052 102.035774 306.576904 109.100174 96.096085 115.031433 62.445156 117.022995 125.91066 121.101486 134.35405 123.116409 61.645168 126.125793 123.974571 133.099014 196.4664 146.059952 1760.728149 150.124802 62.290726 152.143585 321.467896 184.11348 220.506058 202.128555 308.640808 221.093353 64.221054 221.107239 22231.291016 221.123154 181.811905 223.278503 22.143097 237.100769 381.355927 238.135742 76.148415 248.118439 797.59967 249.102005 26284.380859 249.117798 45.602497 249.276459 41.963192 249.571289 46.803684 249.916153 18.45649 250.256042 24.022816 250.90184 28.637974 266.128784 3923.830811 269.145416 115.685669 286.167145 468.48877 286.174988 55.50399 292.106812 910.092102 312.1474 112.339752 313.151459 33.995911 END IONS BEGIN IONS TITLE=CCMSLIB00016268371 PEPMASS=286.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ordopidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(c2c(F)c(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C14H20FNO2S/c1-3-16-9-7-11(8-10-16)12-5-4-6-13(14(12)15)19(2,17)18/h4-6,11H,3,7-10H2,1-2H3 INCHIAUX=UKUPJASJNQDHPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268371 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268371 SCANS=4467 44.049084 223.175858 55.055706 170.196854 56.049038 502.120728 58.064663 7119.911621 68.049919 239.807098 70.064064 431.23819 78.984726 146.573486 82.064865 190.515091 83.030212 98.673882 84.080109 891.731628 98.09568 887.915344 108.036263 799.436707 110.096298 247.163376 112.111275 966.796631 120.039177 92.108925 121.040977 73.142387 122.052765 305.959564 127.055191 143.535431 128.063736 231.974411 129.069504 463.091217 133.043549 1069.066895 135.06102 564.261108 142.078506 95.564957 146.051575 399.32547 147.06044 1315.545898 149.076996 269.683807 178.102982 314.480316 187.021011 464.136505 207.142059 17827.828125 207.159119 164.360229 210.057907 78.581367 258.098389 323.391541 286.037079 42.351704 286.127075 32322.898438 286.146851 87.17585 287.046509 13.033464 288.122192 564.086609 END IONS BEGIN IONS TITLE=CCMSLIB00016268372 PEPMASS=408.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5777481 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1cnccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C18H13ClF3N5O/c19-12-4-1-5-13(7-12)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-11-3-2-6-23-8-11/h1-8,10H,9H2,(H,24,28)(H,25,26,27) INCHIAUX=JMVUQMRKKWOUQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268372 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268372 SCANS=4468 53.038502 85.618706 56.012505 97.4814 65.037994 2465.639648 79.041962 142.329865 80.049309 933.51532 92.049423 13382.141602 105.044609 140.99234 107.059868 801.34082 109.076027 5426.171387 110.059425 137.189819 110.999878 628.157043 120.988159 287.739624 123.004745 388.405914 129.012802 88.229759 135.055023 1428.653198 138.010208 78.418488 150.017395 222.943665 223.006866 126.925606 229.998596 228.232498 237.051575 189.440369 244.064056 184.681625 265.045807 138.46991 271.074005 318.25827 272.020386 158.536652 273.003937 179.110504 274.036011 274.282623 276.029419 96.933258 300.014557 18066.806641 300.034149 118.403175 301.251343 15.744529 302.012146 2249.340088 315.024689 204.851212 370.067474 473.520264 390.066223 298.618103 407.991943 77.021889 408.08316 22146.1875 408.106689 266.966644 409.542542 31.348122 END IONS BEGIN IONS TITLE=CCMSLIB00016268373 PEPMASS=530.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=162042-44-6 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1 INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3 INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268373 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268373 SCANS=4469 148.073547 86.670937 361.15152 85.762146 361.157196 43.931316 405.139313 17.055977 405.144379 44.809265 486.237 1880.205688 486.26062 56.957748 486.26651 38.618542 530.210876 112.352119 530.22644 2492.912354 530.254883 31.716665 531.214966 23.451473 END IONS BEGIN IONS TITLE=CCMSLIB00016268374 PEPMASS=508.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=162042-44-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1 INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3 INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268374 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268374 SCANS=4470 38.017868 15.171549 42.03252 53.050919 43.017258 177.358887 55.053795 831.783203 56.049088 1403.838501 65.03727 79.16713 67.053558 411.759766 72.043945 2401.366943 72.054161 66.105324 77.038071 37.181278 84.067131 94.668678 84.080399 30951.472656 84.091484 223.536682 84.169342 26.012114 84.352043 17.64085 85.077728 37.354546 85.437248 30.107227 93.032875 232.728561 95.047546 85.922775 108.020393 466.044708 121.026772 88.987907 123.044083 66.38063 126.091148 20569.849609 126.104858 298.278564 126.253288 87.740395 127.102684 58.137691 136.01474 174.222717 138.016083 43.625286 150.972717 37.317196 151.038971 34651.28125 151.05249 260.644501 151.063171 10.658604 151.742188 19.92819 152.009308 15.496911 152.311523 10.184417 193.049713 4657.50293 275.833862 71.369057 276.122986 13094.043945 276.143921 41.751881 END IONS BEGIN IONS TITLE=CCMSLIB00016268376 PEPMASS=586.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=montelukast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1 INCHI=InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) INCHIAUX=UCHDWCPVSPXUMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268376 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268376 SCANS=4472 59.049152 310.43869 71.048676 387.454712 91.053711 3455.171143 91.063019 75.379959 103.053818 196.537857 105.069878 1751.97522 115.054863 499.808716 116.06163 536.423279 119.085251 109.975616 127.053993 85.248703 129.069672 1761.168335 131.085434 11738.615234 131.098892 274.694214 133.101318 590.745728 141.070648 129.719162 142.077209 545.767395 157.101776 1147.009888 164.027344 44.073769 203.083572 175.389191 243.105133 240.813705 245.129028 99.963531 276.057556 4465.09082 278.054016 774.857666 278.073456 7026.823242 278.197693 12.52938 278.272125 60.219086 280.089844 90.598717 281.070831 96.731247 281.780884 36.702774 292.088379 1414.858521 294.082855 473.597107 305.090759 42.48341 307.111115 183.555939 311.055359 24.261471 318.103424 238.251053 320.096466 69.389145 333.105713 19.011969 380.121307 385.132446 382.137726 255.188385 384.127808 115.621422 399.133911 144.049194 407.144379 79.382004 422.07782 27.909763 422.167206 33101.183594 422.187988 61.449615 423.60849 39.897964 424.187408 102.250938 424.212646 10.712201 424.399475 17.524443 424.653168 21.777658 440.178009 3188.666016 440.194519 143.860611 456.154999 299.083313 568.208496 394.756104 570.208435 70.948357 END IONS BEGIN IONS TITLE=CCMSLIB00016268377 PEPMASS=575.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KW-2478 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3 INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268377 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268377 SCANS=4473 42.03413 223.984985 45.033424 31.630775 56.050343 42.233082 57.057205 95.070305 58.066364 34.721855 59.049694 111.611855 68.048492 84.902924 70.065048 2769.87915 71.062134 48.497505 72.043671 36.367203 84.080589 745.557312 84.089661 25.949816 85.051384 83.772751 86.059898 185.018127 86.096176 356.378876 87.068207 120.282112 102.090988 2589.243408 102.10453 54.861462 113.837929 55.369587 113.993828 23.015949 114.01078 14.559711 114.017929 36.884933 114.067688 99.611015 114.079796 24.574932 114.091148 83728.882812 114.103905 1166.463501 114.191528 11.827748 114.253738 10.342873 114.378281 29.039843 114.401077 141.713898 114.408363 89.421738 114.489006 11.687731 114.550095 10.3016 114.584839 21.06583 114.613983 14.522911 114.663734 21.247162 114.723549 36.312622 114.755516 18.182955 114.781281 17.55184 114.840523 29.62237 114.861801 14.158851 114.868538 22.737284 114.885948 12.184946 114.900307 25.844114 114.918648 16.940737 114.924911 17.528145 115.025253 13.958189 115.059258 12.691351 115.086296 125.397408 115.111061 42.471024 115.154877 11.758011 115.168854 15.318146 115.239235 12.651818 115.451698 16.172155 115.456451 21.131239 115.466415 18.40699 115.983086 14.195096 134.117538 3523.124023 280.154907 108.006416 338.16449 37.463299 442.189087 172.351532 442.208191 33.84256 443.191162 30.083509 544.27594 31.61277 END IONS BEGIN IONS TITLE=CCMSLIB00016268378 PEPMASS=326.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BISOPROLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268378 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268378 SCANS=4474 39.022644 260.672424 41.038078 681.482971 43.054176 919.770813 44.04945 444.402252 45.033535 2870.838379 55.017689 50.334282 56.049107 10207.171875 57.033184 475.424774 57.045143 42.984753 58.064438 1339.071533 60.081211 166.14917 63.022717 588.141235 65.038605 195.920334 72.080368 3673.487793 72.086746 215.194427 73.027885 311.66687 74.059624 12262.418945 74.071365 194.662857 75.044106 390.707916 77.038513 972.054688 79.053802 1356.25769 84.080963 756.553101 89.037933 6913.932129 91.053894 4408.352539 93.070198 84.679443 98.096107 2625.711182 100.111946 542.61145 103.052925 147.765015 105.069939 2297.577148 107.048973 9299.477539 107.066978 69.570129 115.053772 150.662857 116.106911 9287.490234 117.068451 292.939575 119.048782 1598.240112 119.057198 91.883591 121.064499 1146.376587 133.065018 3083.483643 134.059021 81.927734 137.059586 238.702789 145.065002 536.366394 147.080551 1268.266968 149.097198 171.657715 162.09108 1058.987427 162.101334 120.376823 163.075348 149.955505 180.1035 67.553406 204.137482 457.542694 222.147873 103.348679 326.23291 1445.59314 END IONS BEGIN IONS TITLE=CCMSLIB00016268379 PEPMASS=420.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acorafloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29) INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268379 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268379 SCANS=4475 39.023083 66.97303 77.038841 71.616364 79.054131 269.892761 80.049294 501.429443 82.064728 103.580017 87.060204 67.129082 91.054535 335.113464 92.049248 125.505196 93.068741 146.754364 94.06485 432.905945 97.044212 88.625046 98.039024 1160.75708 99.047882 214.26561 99.061546 144.859253 101.061272 94.521309 106.064667 202.295532 108.0793 358.97467 109.045013 279.669189 111.059715 543.648132 112.055603 351.327576 120.079308 249.862778 121.034485 63.020866 122.039597 63.258087 123.059708 135.093857 126.072052 230.666595 137.027908 99.75325 137.107635 142.720627 140.087708 69.674492 142.102722 127.984779 148.040894 73.958908 150.059952 64.24926 161.046707 63.38298 163.04187 55.466953 164.037689 121.864944 177.039825 73.270355 178.066071 73.450661 179.075119 92.626122 185.064651 55.601978 189.02388 51.585545 190.048782 74.692245 190.066742 112.576828 192.043808 50.724636 205.014832 71.833817 205.046936 67.162033 206.080185 51.19418 217.014862 83.361343 219.029892 75.935371 219.054123 54.80481 220.026764 207.581482 221.070618 71.995377 222.044876 68.555519 231.056854 117.483253 231.091156 136.917725 233.033646 93.332504 234.078293 87.350677 238.096893 60.475502 241.073013 66.315964 244.068436 65.572968 245.0345 177.83403 248.093063 67.194977 260.056976 111.495361 260.07016 121.996788 260.114288 65.554871 261.06311 84.459206 261.104279 77.036583 271.053711 54.048676 273.065582 136.826782 273.070892 73.647629 274.086121 51.339806 274.092926 52.280628 275.082581 180.467819 282.076141 60.463192 283.087708 78.499855 283.12558 48.825718 288.106293 278.580566 289.059509 51.04044 289.064301 109.941689 291.133759 98.811264 295.050629 187.05043 298.09671 93.999298 302.079834 58.908134 302.086761 200.263428 306.164337 70.393089 307.104797 67.17495 309.065399 75.388824 309.086151 99.047867 310.075562 199.444183 311.104828 69.526573 311.123749 51.379131 313.122223 93.928024 314.120972 131.115997 314.139587 72.464813 316.102325 203.970459 317.069855 87.563507 318.116974 53.393799 321.110229 50.661446 326.093201 78.614174 327.108124 60.322048 327.117462 118.567001 329.07251 99.585556 330.078796 334.881622 331.093262 128.190887 331.125946 118.091873 332.15448 61.774223 334.153107 101.345879 340.107117 145.440674 340.118286 65.496651 341.11203 139.281158 341.118591 102.201263 341.130096 182.016434 342.113647 96.659309 342.11853 288.77063 344.097015 6522.09375 344.108368 86.678307 346.108185 84.084412 350.129974 120.752357 351.116394 464.698517 354.126038 122.849541 354.164215 54.855965 355.154572 49.36021 359.143829 1273.285767 359.156525 296.440338 360.114838 117.351524 370.112091 433.111908 370.137421 168.420364 371.103821 57.679382 371.118317 595.497986 382.15564 259.688202 385.138367 71.099319 388.125 107.34996 402.162811 15804.527344 404.148926 79.56263 420.173431 1446.337646 END IONS BEGIN IONS TITLE=CCMSLIB00016268380 PEPMASS=387.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SUFENTANIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1 INCHI=InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3 INCHIAUX=GGCSSNBKKAUURC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268380 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268380 SCANS=4476 37.006653 45.756355 39.022736 115.632202 41.038445 707.777222 42.033871 58.587379 43.017715 157.111359 44.049099 136.712463 44.979095 716.078735 45.03318 1118.52002 55.054291 183.030319 56.050144 153.429245 57.032558 125.089348 58.064953 58.284428 59.048679 166.079285 65.038284 386.347626 67.053932 6314.674316 67.06115 63.666615 68.049088 232.358276 69.069664 3386.597168 69.079102 33.801174 70.994621 202.615265 71.048935 595.51355 74.060371 51.550644 77.038132 3736.784424 77.046257 36.079811 78.04689 685.277161 79.069374 48.668201 80.057396 51.173485 81.069916 1167.108276 82.064888 422.080353 83.048035 41.316383 85.010429 166.021027 85.06382 143.46817 91.053284 55.248226 93.057251 229.2108 94.042305 61.395275 94.064804 3608.867188 94.074944 38.589939 95.04995 200.050812 95.07122 289.907837 96.080452 2013.098022 96.092186 37.221931 97.010414 1168.727417 97.080162 52.80381 97.478111 41.012142 98.096344 225.140533 99.080276 4062.554688 104.049698 227.459991 105.042809 184.58754 105.069565 64.395645 106.064178 204.368912 108.080437 2622.862061 109.011101 173.57843 109.082756 38.40123 109.095757 44.643482 110.084023 46.921577 110.096001 1794.062988 110.978935 34.042664 111.002304 144.577118 111.013306 183.704178 111.026024 48211.578125 111.038612 437.440308 111.338478 40.553158 112.075401 133.098373 113.021355 706.171021 113.043114 74.227249 115.054504 96.857933 117.056763 81.562653 118.064964 71.706955 122.096275 49.457111 123.026276 201.856461 126.090843 2103.317139 128.106903 509.958405 129.07019 181.061615 130.075882 178.412674 132.080673 3159.275391 134.095871 53.102402 136.021408 119.243401 137.041397 49.262676 138.037216 214.100998 139.043442 43.486248 140.052505 1238.408325 140.106766 7717.22168 140.124664 87.862518 140.664612 33.64537 144.079391 57.96666 149.03804 38.488548 150.037567 94.534332 150.091309 1473.953125 152.052505 1034.166992 154.06871 108.037186 158.095428 132.199081 160.112152 376.124664 163.059219 81.071899 164.056702 47.113899 166.067368 93.073364 172.111572 142.52832 176.10849 41.55135 177.060303 121.417038 178.068451 90.138603 204.085175 54.847767 206.099716 3802.839111 207.097351 94.559174 208.090363 36.616207 210.096405 37.777176 224.110474 1594.270142 224.12056 33.661709 229.137253 56.9016 236.110733 49.042301 238.061127 43.172318 238.106659 66.534851 238.125916 25565.197266 238.143677 188.124268 239.118576 58.921154 240.121902 431.011688 260.164276 47.429001 271.127655 68.84951 289.192291 166.816177 299.159454 43.871964 327.143219 116.361397 327.1539 286.672852 355.183655 3727.357666 355.195862 89.536461 357.196594 44.276375 387.210907 180.371017 END IONS BEGIN IONS TITLE=CCMSLIB00016268381 PEPMASS=496.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clopimozide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2c(ccc(Cl)c2)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35) INCHIAUX=JCZYXTVBWHAWLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268381 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268381 SCANS=4477 39.023216 137.601608 42.033939 651.822998 42.036983 223.666824 55.053909 4144.59668 56.049175 8354.643555 57.069572 164.499756 67.053894 917.942383 82.064156 1306.656738 84.080353 20629.644531 84.091507 298.115143 109.044235 1988.790649 123.060875 108.921837 135.058563 98.523445 149.075623 2415.897217 169.015579 186.539078 181.015579 723.565002 207.028931 141.155853 317.084778 562.015442 317.098602 102.812408 413.121948 353.688293 479.16922 2212.799316 495.888458 25.171957 496.196075 12582.578125 498.075592 93.562294 498.09259 39.453342 499.760712 29.367125 500.654663 17.078163 END IONS BEGIN IONS TITLE=CCMSLIB00016268382 PEPMASS=500.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sodelglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1 INCHI=InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30) INCHIAUX=ZUGQWAYOWCBWGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268382 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268382 SCANS=4478 44.979408 167.379761 70.994606 2755.419922 85.009773 1212.633545 87.00708 122.125801 99.0093 110.935921 109.065155 199.430359 116.983788 221.682755 140.028854 591.178162 153.036377 430.534088 165.016403 439.03479 201.031662 186.763428 206.043121 1629.13147 242.058365 258.25708 273.891815 88.112328 274.030853 5711.745117 275.03894 102212.867188 275.058838 2512.321289 275.30957 31.412188 276.258972 14.82516 276.603668 11.015823 307.006927 95.492088 413.9729 248.79744 414.016388 149.400574 414.06076 66160.757812 414.084137 1036.663696 500.097137 8830.201172 501.127472 73.95253 502.128174 111.694946 END IONS BEGIN IONS TITLE=CCMSLIB00016268383 PEPMASS=336.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=naratriptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1 INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268383 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268383 SCANS=4479 44.049648 447.217407 55.054981 284.608307 70.065628 303.542206 92.047737 51.050606 98.096359 997.335938 120.04454 159.760056 134.094528 59.944267 210.127014 79.631279 241.17131 222.808228 336.175171 2002.375977 336.216125 35.890251 END IONS BEGIN IONS TITLE=CCMSLIB00016268384 PEPMASS=418.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL461534 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCCCF)cc3)cc2)C(=O)O1 INCHI=InChI=1S/C22H25F2N3O3/c1-15(28)26-13-19-14-27(22(29)30-19)18-7-8-20(21(24)11-18)17-5-3-16(4-6-17)12-25-10-2-9-23/h3-8,11,19,25H,2,9-10,12-14H2,1H3,(H,26,28) INCHIAUX=IBXDWOGXZNFARB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268384 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268384 SCANS=4480 56.049301 4433.840332 78.033279 144.150131 84.04496 862.827698 91.05394 1545.493164 91.061409 116.463463 98.059212 442.81662 104.062576 95.600067 109.044891 170.270401 115.053665 386.088776 147.048157 753.325317 165.070984 83.447144 183.060852 594.014587 184.069656 904.935608 191.084412 65.444801 196.068741 135.520172 198.083969 335.070648 200.087021 8771.860352 200.111694 86.735336 201.56514 25.931345 211.09079 406.698059 212.087234 3153.9375 216.078568 35.538162 217.088058 825.686584 218.096329 931.300415 222.07106 254.90126 226.102768 1229.552124 227.110031 109.769806 237.094223 745.805298 238.102448 36678.390625 238.120132 179.154633 239.215546 85.165817 239.31279 39.250813 239.327713 29.104681 240.24704 24.58629 242.097855 343.203186 254.124344 15.863804 256.112946 1333.071045 279.127441 40.377659 296.72168 39.264832 297.105042 71.370796 297.139709 40816.492188 297.160522 244.164139 298.184387 56.128677 298.255371 17.344574 298.643799 41.275406 299.117981 180.80011 299.556915 17.023422 341.12912 7187.883301 342.575867 19.34227 END IONS BEGIN IONS TITLE=CCMSLIB00016268385 PEPMASS=508.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK1070916 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1 INCHI=InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38) INCHIAUX=QTBWCSQGBMPECM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268385 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268385 SCANS=4481 44.050968 109.818672 46.06525 189.122498 58.063946 63.192001 72.044075 3256.092041 72.055176 14.560977 248.119186 43.212978 373.114197 30.472691 375.16275 58.171627 390.141541 42.490509 390.1698 340.688568 390.175079 26.421171 403.137695 80.805984 406.207306 27.410578 408.205444 18.604034 417.155853 89.004059 417.163513 23.055105 418.166382 10610.296875 418.193329 162.298233 419.71933 13.646955 420.215332 43.076397 432.178711 60.935215 432.184662 40.090038 434.196289 37.217045 435.20874 33.201843 462.209503 43.753521 463.223267 4788.643066 465.23291 105.253822 508.282532 314.149017 END IONS BEGIN IONS TITLE=CCMSLIB00016268386 PEPMASS=462.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=888032-58-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(cc(F)c1N1CC(NC(C)C)C1)c(=O)c(C(=O)O)cn2-c1c(F)cc(F)c(N)n1 INCHI=InChI=1S/C22H22F3N5O3/c1-9(2)27-11-6-29(7-11)18-10(3)17-12(4-14(18)23)19(31)13(22(32)33)8-30(17)21-16(25)5-15(24)20(26)28-21/h4-5,8-9,11,27H,6-7H2,1-3H3,(H2,26,28)(H,32,33) INCHIAUX=MJMVUQNNSOBCGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268386 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268386 SCANS=4482 41.038246 100.883293 43.053631 136.040878 44.048939 607.218872 56.049454 368.585175 72.080627 2705.55835 86.095589 808.182678 86.105034 41.854294 98.09536 118.182968 102.014359 48.40723 116.029358 180.773178 129.023331 200.824997 129.045273 56.410118 131.041473 288.071533 134.039215 131.357346 143.041367 460.828125 148.055634 447.156403 162.071213 351.25592 164.061218 34.185562 169.056656 137.652908 174.059402 123.629929 176.089218 50.383629 186.054504 91.40976 186.069504 155.368271 188.052994 125.183441 201.083267 58.046047 203.062256 120.053459 208.068436 224.466873 213.082001 57.791252 214.053238 69.506004 214.067032 54.488274 229.040619 59.479336 229.069489 110.992966 229.07782 321.548767 269.067535 37.632435 270.071136 294.375458 273.059723 125.739189 277.086761 182.209412 284.085541 113.784767 284.102417 53.536751 285.093872 272.714935 289.07077 109.880371 290.088928 198.378448 292.069336 253.828461 297.060974 248.423477 297.07373 161.030914 297.091858 154.606476 298.066528 4550.626953 298.081543 162.894638 302.054901 178.033386 302.0755 115.526054 303.085083 335.067169 304.069305 192.291458 304.078491 83.688988 310.06601 253.922012 311.074127 1750.072266 311.111237 248.407333 313.088654 4438.882324 313.110565 74.980736 314.077332 163.633957 316.065613 102.208885 317.100616 349.913116 318.069733 903.898132 318.084778 101.288445 319.081177 68.601578 319.09964 287.769501 322.078827 83.612839 323.073517 785.641968 326.052155 49.105042 327.107483 96.318451 328.071442 54.683159 329.099915 157.060654 330.072937 116.391869 331.080292 1142.19104 331.116211 276.841461 333.096588 714.590881 339.105469 2947.391602 342.056793 84.985947 343.081268 437.547028 344.088989 744.053833 345.059509 206.319962 347.112946 337.542297 353.084229 633.047913 357.069458 58.798199 359.075287 3422.933105 359.110992 4130.685547 362.063263 249.525635 363.886902 18.698013 367.100006 176.353745 373.090607 6471.050781 373.115204 71.929504 377.086945 454.10968 385.092346 420.542603 391.09903 467.704224 403.099915 1372.517334 424.161804 116.547943 END IONS BEGIN IONS TITLE=CCMSLIB00016268387 PEPMASS=379.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ISOFLUPREDONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3 INCHIAUX=WAIJIHDWAKJCBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268387 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268387 SCANS=4483 43.017345 276.977386 55.054455 186.667969 67.054321 127.618553 69.069977 136.878021 71.04911 36.263908 77.038223 219.431168 79.054626 305.21582 91.054169 573.982605 93.069344 620.119934 95.049324 161.072891 95.085701 401.97168 97.064842 163.585846 103.05542 122.272827 105.069588 654.227478 107.084198 355.90271 109.063782 222.806168 111.080513 116.351433 115.054291 329.316315 117.072792 187.621765 119.084541 435.071991 121.064743 1723.596436 128.060989 239.707397 131.085861 377.099884 132.057755 94.802238 133.103607 144.376907 135.079971 722.782166 135.089508 142.040649 137.097061 65.572662 139.074814 102.493813 141.070206 74.617973 143.084244 165.729416 145.063812 328.367584 145.073288 101.041847 147.080414 1310.10022 148.905609 19.904545 151.075104 57.821976 152.058411 104.566216 153.094269 72.065025 155.085144 171.995361 157.098465 78.32003 158.072372 61.034542 159.081802 584.455017 161.09462 347.740753 171.079819 1149.932617 173.097153 532.685181 179.086121 247.294479 181.101349 103.722275 183.079971 74.896095 185.098175 137.253983 187.111252 95.683334 189.069229 77.608131 189.092239 81.607224 195.078247 115.469543 197.095764 229.94339 199.114197 131.937225 208.088638 179.404861 209.098114 103.670959 211.11058 328.307404 219.115784 155.518494 222.106018 372.899353 222.138504 79.43428 225.127502 122.883034 235.110458 572.736023 237.126877 1116.627808 239.109573 100.164749 239.143829 268.998352 241.102615 99.581535 245.133469 126.16819 248.117325 239.753082 253.160294 156.967545 261.127747 164.911484 262.135101 328.798889 263.141418 600.616455 265.157898 1165.69104 265.167511 44.060379 272.121307 56.38102 275.1409 84.155563 275.145325 107.423744 277.160828 392.390198 281.151123 259.844849 287.142975 184.87027 293.154907 114.091202 295.168579 195.018967 297.149628 144.748688 305.153076 248.19635 323.152924 101.161781 323.165039 108.32283 341.169342 277.285217 END IONS BEGIN IONS TITLE=CCMSLIB00016268388 PEPMASS=403.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=250266-51-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNCCc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1 INCHI=InChI=1S/C18H21F3N2O3S/c1-2-12-22-13-11-14-3-5-15(6-4-14)23-27(24,25)17-9-7-16(8-10-17)26-18(19,20)21/h3-10,22-23H,2,11-13H2,1H3 INCHIAUX=JGGQWSXZZQPZTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268388 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268388 SCANS=4484 38.015881 72.648651 43.054577 85.966141 44.04932 102.51001 51.023075 167.450455 57.069191 205.545486 60.080433 269.778961 65.037827 320.409058 67.041527 253.30603 68.994156 173.333878 71.027321 64.710716 72.080406 397.696564 74.014801 91.176491 75.022476 1001.390137 77.038513 159.62854 78.046532 165.784607 79.053497 354.037964 89.040154 58.615871 91.053833 11895.330078 91.06337 36.27383 91.066437 27.036325 92.025192 265.753601 92.06813 235.503387 92.07534 92.616714 93.033127 687.422546 93.038887 68.570457 93.056847 235.692551 93.069603 53.142345 94.997894 67.071609 95.00798 29.17853 95.0289 14000.973633 95.038063 189.289764 95.050308 17.075382 95.575256 11.174847 103.052689 194.733688 104.049553 753.666992 104.061615 53.439022 106.065315 158.450684 107.073097 194.720901 109.067261 39.050591 113.03923 1408.307983 116.049973 176.29509 117.05703 1296.734497 117.934998 52.159916 118.064941 16106.047852 118.074707 96.373047 118.08094 132.594055 118.571976 13.648989 119.06115 52.428127 119.072639 22915.390625 119.083168 128.57724 119.085861 71.660713 119.095383 35.193604 120.069061 97.473328 120.080566 410.961426 120.454956 14.810733 121.039497 200.586319 121.064728 1146.737549 123.035088 5978.450684 123.050545 51.091255 133.025589 654.360901 134.059906 50.112526 135.067505 510.85733 141.017639 97.374428 149.020187 110.658142 159.027908 39.658794 161.002106 47.892803 161.020706 3596.10498 161.03418 71.071014 177.015976 1156.034912 178.146637 1720.168091 179.031296 1304.741821 180.078751 95.269394 182.026413 497.203918 189.026855 8657.24707 189.041092 118.897026 189.772903 14.121531 190.024277 124.444901 190.243561 19.229553 194.095047 165.822815 223.998672 42.128059 224.982529 7039.141113 225.00116 61.616207 225.979507 103.224327 265.070526 80.329597 280.094299 247.586212 344.034607 91.911301 344.056335 43008.429688 344.077148 297.909607 344.695404 17.872562 345.084717 34.851494 345.493896 27.661499 345.5448 16.574377 345.603119 12.036533 345.684601 28.386482 345.74826 27.029491 345.785461 27.349432 345.886139 11.434744 346.050049 738.357727 346.074829 140.193314 346.263031 12.212917 346.340393 18.380054 346.888153 22.952616 403.129242 758.132446 557.881042 21.885633 END IONS BEGIN IONS TITLE=CCMSLIB00016268390 PEPMASS=358.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7716657 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1(C=CCOCc2cc3c(cc2)n(C)c(=O)cc3)CCOC(C)C1 INCHI=InChI=1S/C21H27NO4/c1-16-14-21(24-3,10-12-26-16)9-4-11-25-15-17-5-7-19-18(13-17)6-8-20(23)22(19)2/h4-9,13,16H,10-12,14-15H2,1-3H3 INCHIAUX=RNNGLWJRPPELGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268390 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268390 SCANS=4486 67.05381 200.890274 77.037697 86.324478 91.053978 179.103973 93.070221 63.171959 103.053825 203.149353 115.053612 135.923523 117.057747 135.949203 117.070221 156.797394 127.05352 63.221542 128.048401 60.523392 129.05661 63.401386 129.069794 23.6441 130.064331 97.478638 142.064941 192.079651 143.072464 822.428162 144.056488 97.006165 144.080475 2950.990967 144.086273 20.362192 146.059906 95.645493 154.066696 60.143246 158.059387 940.650146 161.081833 67.208168 172.063507 77.317429 172.075546 25549.351562 172.091217 138.830811 172.799789 17.990402 172.927139 28.533613 173.072418 12.134389 173.654327 19.069582 174.090897 167.93544 188.070862 1522.866577 END IONS BEGIN IONS TITLE=CCMSLIB00016268391 PEPMASS=533.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5690000 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1 INCHI=InChI=1S/C26H28O8S2/c1-36(31,32)34-24-12-10-23(11-13-24)33-16-14-19-2-4-21(5-3-19)18-25(26(28)29)35(30)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=YDPROYMEVUKYHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268391 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268391 SCANS=4487 77.038147 441.220215 80.947632 17.56971 91.053909 576.579102 93.069572 1196.708618 95.049355 31.510511 103.053772 962.432617 119.049889 105.726608 119.085434 45.170273 121.064529 15425.727539 121.074028 45.01799 121.081108 109.236214 121.089584 18.752605 121.783615 24.483017 128.06102 50.222466 129.070129 169.597443 133.06546 72.092232 147.081207 140.735016 157.062592 154.168793 317.077667 29.247501 317.085419 144.568268 END IONS BEGIN IONS TITLE=CCMSLIB00016268392 PEPMASS=555.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5690000 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1 INCHI=InChI=1S/C26H28O8S2/c1-36(31,32)34-24-12-10-23(11-13-24)33-16-14-19-2-4-21(5-3-19)18-25(26(28)29)35(30)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29) INCHIAUX=YDPROYMEVUKYHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268392 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268392 SCANS=4488 129.031311 68.513397 133.024445 37.186016 264.106567 31.763012 278.093872 11.679531 279.094238 20.715223 280.105225 43.902489 306.084106 24.503534 306.091248 12.425903 315.061676 27.349575 341.068115 38.252316 341.081543 602.863281 342.076599 33.813671 342.082275 115.500389 342.109192 19.583214 343.076691 32.54562 357.075653 11.448132 358.082489 18.336985 385.06015 28.746483 385.07019 182.388962 386.078369 510.730286 387.064911 48.648701 387.071991 44.561642 387.088409 38.386307 414.128998 31.740593 416.13089 19.018536 432.138275 27.934109 435.055695 59.160896 493.110138 13.636948 511.11264 15.631984 511.121796 17.180544 513.125854 14.796557 END IONS BEGIN IONS TITLE=CCMSLIB00016268393 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diflorasone diacetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3 INCHIAUX=BOBLHFUVNSFZPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268393 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268393 SCANS=4489 43.017754 792.812683 73.027428 66.978073 121.064217 826.734924 145.069473 96.52951 161.097015 210.369247 171.079376 403.431488 185.096588 255.957764 187.069077 95.801033 201.093048 96.787491 277.159515 128.853271 279.140289 268.149963 289.160492 116.050629 302.12912 285.047089 317.153168 158.964539 373.180389 53.654305 END IONS BEGIN IONS TITLE=CCMSLIB00016268394 PEPMASS=494.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161602 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31) INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268394 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268394 SCANS=4490 68.048233 218.081635 77.037987 110.604126 81.032555 246.652634 90.047554 162.243805 91.053513 1217.07373 91.866959 17.198814 103.054008 1244.657959 104.049431 202.58876 105.034874 60.093483 115.054375 681.522522 116.049202 1536.146362 116.060707 196.58284 117.069054 663.381287 118.040817 1885.193237 118.065369 901.00824 119.049294 2257.904541 125.016365 1202.477173 127.010956 123.709457 128.062561 551.711548 130.064575 1455.349731 131.048538 76.126617 137.015244 192.260925 139.030273 2133.155518 143.071945 725.921204 144.06395 132.305908 144.081345 860.115112 145.052399 2086.159912 145.064484 12402.042969 145.080856 234.837921 151.018127 194.838486 152.027145 468.68576 154.010651 179.479263 154.042816 1600.938354 155.060242 181.584595 156.079895 630.956482 157.087936 105.350891 162.010696 193.444366 165.034271 108.41716 172.061951 148.224274 174.092773 259.454468 180.020279 94.787582 180.057434 7608.441406 182.054672 1160.060303 183.091446 295.49704 184.074539 262.423096 199.049515 181.730743 200.094681 102.370415 202.05014 53.695854 214.047699 676.971497 221.051331 87.019531 226.043747 96.33728 227.081818 549.543762 242.078415 132.522491 269.041779 166.471588 269.053284 10544.915039 269.076508 42.939651 270.58194 16.284616 283.070282 180.124863 297.084869 15784.06543 298.098938 631.020691 298.869934 72.721306 309.117096 102.060349 339.111176 170.92012 381.101196 217.356812 381.124878 86.701775 407.076843 168.499603 450.119507 6607.208496 450.938049 44.886986 451.1586 53.132542 494.113434 332.630035 END IONS BEGIN IONS TITLE=CCMSLIB00016268395 PEPMASS=516.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161602 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31) INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268395 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268395 SCANS=4491 40.960384 102.0 81.865898 11.0 89.060188 74.0 123.04171 69.0 198.111221 30.0 516.095764 198.0 517.284607 75.0 518.088684 100.0 667.790771 11.0 738.655884 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268396 PEPMASS=452.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=552-02 Free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30) INCHIAUX=NTRKMGDUWYBLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268396 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268396 SCANS=4492 43.028969 187.555954 57.033817 151.790359 60.05545 809.42218 63.995754 108.130638 67.053665 160.093521 73.062881 298.585541 75.043839 145.70018 87.078812 674.279419 91.053749 602.105469 93.072151 36.974049 95.04837 103.449974 100.989807 101.089027 105.070839 265.24176 107.048851 5881.825195 108.042686 145.616867 116.000557 2188.488037 117.070389 111.382339 117.996269 175.398758 129.070007 252.18576 131.08519 665.380737 133.063934 439.857849 133.101013 340.587128 143.012222 1914.541138 143.083328 83.484932 145.064316 682.405334 147.080414 299.845551 149.095825 1339.334717 157.101822 188.335098 161.020279 665.153442 161.096069 1454.421509 171.006866 11674.421875 171.019455 169.79718 171.033127 61.920948 172.003769 397.997162 173.00351 1484.446655 175.112076 944.173035 181.084915 285.791595 187.112869 498.019806 188.032455 465.330261 189.01799 348.598999 191.01532 207.645432 207.135498 92.928902 217.133865 164.153061 240.160233 323.383881 265.153656 135.054596 282.181122 19783.408203 282.20108 169.195099 308.164276 245.885574 435.152466 187.687378 452.181061 6284.992188 454.177246 1598.233521 END IONS BEGIN IONS TITLE=CCMSLIB00016268397 PEPMASS=298.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elucaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H23NO2/c1-3-20(4-2)15-18(16-11-7-5-8-12-16)22-19(21)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3 INCHIAUX=AVXDZNOJIVOGRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268397 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268397 SCANS=4493 42.033962 200.648178 44.049088 187.113739 50.015717 34.670216 51.022663 98.923027 56.049831 632.478455 58.065624 430.654236 70.065811 161.059128 72.076637 52.680496 72.081329 276.61261 77.038574 4264.523926 77.043961 49.975723 77.048576 32.165722 79.054428 1975.271484 79.06498 74.334259 80.049133 66.952919 86.09597 68.596832 91.054192 3533.681396 92.062309 331.196106 93.069786 2173.257568 94.065727 97.367592 95.049919 180.49733 96.086784 18.504709 103.054222 9068.895508 103.060265 45.070267 104.050583 234.755966 105.03318 3826.114258 105.042336 199.008377 105.069748 11095.333984 105.08007 62.639019 106.064339 101.676346 115.054718 433.221252 117.057083 515.182434 117.062737 39.061573 117.071404 68.721329 118.064819 2591.962646 119.065514 111.421814 119.072861 8775.245117 119.085686 386.235291 119.890869 19.328972 120.068062 86.643257 120.080589 9881.866211 120.092567 140.887756 120.233337 13.795913 120.728401 22.757103 128.061768 94.50238 129.069427 155.249924 130.065399 672.721375 130.077927 151.087967 131.085999 557.91272 132.080856 5392.015625 132.089645 100.663467 133.090744 55.495537 146.096405 594.152588 147.104248 5234.922363 147.594955 45.415268 147.998703 16.908022 148.112091 6683.007812 148.124039 101.431404 158.098297 66.411041 160.110916 195.749039 174.12735 199.315643 175.135849 67.898911 176.143311 27123.236328 176.155487 153.794067 176.161179 49.618885 176.528519 23.230616 176.537476 10.586087 176.968369 14.105695 177.02478 14.926888 177.034927 21.919928 177.185501 15.946604 END IONS BEGIN IONS TITLE=CCMSLIB00016268398 PEPMASS=293.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aligeron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C20H24N2/c1-2-13-21-14-16-22(17-15-21)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-12,20H,1,13-17H2 INCHIAUX=QWGCFVBATALVAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268398 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268398 SCANS=4494 70.065758 42.570099 83.060623 91.836288 84.068115 56.323807 89.037476 49.010601 96.079651 93.114075 115.054115 376.659332 127.054222 64.335609 128.062134 1309.718872 141.069977 1435.469238 151.054413 1285.974365 151.823151 46.175255 152.042419 21.11322 152.0504 59.989918 152.062012 22461.921875 152.07399 76.645515 152.080597 80.039932 152.789749 13.851909 153.652939 32.641724 165.069809 16678.244141 165.084961 171.339325 166.073044 13.318295 166.084976 98.207901 166.093582 208.941345 167.007141 86.584045 167.041367 25.424692 167.071609 69.107361 167.085541 63087.21875 167.101624 480.413239 167.114487 63.923641 167.209274 11.711282 167.459976 31.156528 167.468628 33.583649 167.660553 66.288284 167.698074 12.209307 167.720993 22.968569 167.779984 11.777087 167.800323 24.25415 167.834305 26.602987 167.884674 10.919868 167.905457 11.835236 167.913971 23.97893 167.937592 33.855175 167.986374 32.097584 168.028946 15.813333 168.036407 13.956326 168.054138 19.042227 168.199326 11.968712 168.216721 24.664469 168.626663 10.081645 169.065994 238.509323 179.058334 150.109039 END IONS BEGIN IONS TITLE=CCMSLIB00016268399 PEPMASS=357.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5738932 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCSc1c(C(=O)OC2COC3C(O[N+](=O)[O-])COC23)cccn1 INCHI=InChI=1S/C14H16N2O7S/c1-2-24-13-8(4-3-5-15-13)14(17)22-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h3-5,9-12H,2,6-7H2,1H3 INCHIAUX=IKUSZQDQCCMNGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268399 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268399 SCANS=4495 51.023643 174.088989 55.017429 144.153458 58.995022 420.857391 67.041237 748.952942 69.035042 184.540756 77.038818 439.230774 78.033882 1766.640625 79.054489 78.855148 80.048683 414.59845 82.994659 552.499512 91.053925 91.825157 93.057755 343.852478 94.064949 166.287491 96.044373 76.998337 104.049347 6188.942871 104.730675 28.848373 105.057213 721.986328 106.028381 483.640564 108.044708 1752.238647 108.050529 89.286469 108.056328 112.126076 110.005707 4455.604492 110.015778 175.382751 111.026321 208.828629 112.021507 272.59021 120.043198 79.548889 121.007835 81.038689 122.007492 301.728516 122.058784 1028.314941 123.013435 71.601898 124.022034 947.704651 124.038925 152.319321 128.016586 601.289795 130.063904 106.261215 132.043289 467.290527 135.979706 46.951233 136.021484 12879.026367 136.034363 200.664307 138.000534 35033.210938 138.015518 449.25293 138.036896 11578.6875 138.122391 23.770992 138.90947 46.637005 139.257233 29.96578 139.997177 491.318146 140.01767 237.736328 141.213852 23.58881 144.042572 65.033615 146.060699 116.774406 148.021683 14941.765625 148.038742 155.114838 148.074783 67.88385 148.896011 16.481012 149.041199 149.381256 150.018204 224.709717 150.055176 450.369171 151.008301 335.281189 152.013 107.324646 152.05365 115.945709 155.004791 48.934845 156.010971 130.245682 160.072662 53.747482 164.017181 183.576447 165.876266 25.451588 166.032135 75263.09375 166.047302 402.659363 166.059479 41.529961 166.935669 44.568314 166.991577 19.292976 167.011505 52.034546 167.375397 30.87879 167.494186 39.067818 167.73616 48.3176 168.0289 720.939392 168.049744 30.99629 180.048111 611.712463 180.06723 61.966171 183.943558 50.412701 184.042603 52833.261719 184.059708 661.068787 184.445435 44.853455 184.678421 19.627127 185.756271 27.702461 185.993195 27.164629 186.037567 656.890686 192.065399 221.675568 206.062973 84.514702 206.08223 235.647171 224.073471 54.646816 238.054688 170.878983 250.070831 180.313675 253.069656 51.544651 END IONS BEGIN IONS TITLE=CCMSLIB00016268400 PEPMASS=330.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FENTIAZAC [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1c(-c2ccc(Cl)cc2)nc(-c2ccccc2)s1 INCHI=InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21) INCHIAUX=JIEKMACRVQTPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268400 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268400 SCANS=4496 44.979679 619.230347 58.995163 2140.782959 59.004471 100.73568 60.974194 190.71991 68.979355 654.353455 77.03891 1150.934814 86.989304 646.238831 89.039261 111.873299 91.054375 570.081848 101.040405 335.042725 103.053314 845.007568 104.049507 7290.90918 104.060036 183.792969 115.054817 628.436218 121.010788 17867.90625 125.014862 631.681885 129.044708 327.855103 130.041534 4364.078613 131.048737 5802.43457 132.05954 76.259476 134.018677 106.600487 135.026245 1137.728882 137.014633 2826.820068 138.010834 82.533493 145.010971 2432.364746 146.018448 8263.579102 146.031342 66.727188 149.015625 2086.390381 150.021164 102.864807 154.972595 66.806305 156.988693 150.929367 163.020416 1701.141602 164.02919 7768.169434 165.010437 1075.260986 167.979553 1407.777222 171.002014 191.859955 180.987106 63823.179688 181.003708 642.403442 182.156876 49.86602 182.427307 37.869659 182.558624 59.835705 182.997253 467.055298 198.997879 2325.690186 200.994232 300.987885 208.984192 119.321609 249.060593 4390.958496 271.022308 425.068237 284.029999 5367.041992 285.03714 7012.37207 286.028229 343.712646 312.024414 976.696838 312.038055 57.733253 330.035675 55796.699219 330.058502 355.037903 331.019043 59.734467 331.779602 57.194908 END IONS BEGIN IONS TITLE=CCMSLIB00016268401 PEPMASS=426.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1843486 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(N(C(=O)c2ccco2)C2CCN(CCC(O)C3CCCCC3)CC2)cc1 INCHI=InChI=1S/C25H35N3O3/c1-19-9-10-24(26-18-19)28(25(30)23-8-5-17-31-23)21-11-14-27(15-12-21)16-13-22(29)20-6-3-2-4-7-20/h5,8-10,17-18,20-22,29H,2-4,6-7,11-16H2,1H3 INCHIAUX=FNDBZHWDADSBKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268401 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268401 SCANS=4497 39.024197 79.602852 42.034115 831.973022 43.054916 64.383255 44.05003 1500.302002 53.038189 243.197922 55.05444 9556.499023 55.063667 152.750412 55.487656 25.054785 56.049713 616.85791 67.054672 647.615051 68.04924 107.546005 69.069733 1258.459595 70.065063 10540.166016 70.071854 113.26355 70.549515 13.171713 71.061935 49.951183 79.054955 168.583252 81.069893 1342.432983 82.064758 186.49527 83.072655 1200.765625 83.087563 73.77578 92.049782 919.227539 95.01265 2474.294678 95.085747 283.172546 96.080528 2641.042236 98.032883 46.224373 98.064407 35.470287 98.071838 104.448212 98.085693 112.024284 98.096573 85794.492188 98.10788 1157.30896 98.593628 22.591812 98.655449 16.993275 98.671921 18.694328 98.694054 24.513773 98.803009 14.884965 98.836937 33.032711 98.894295 30.757118 98.985756 34.20005 98.995506 19.364738 99.069954 45.343021 99.082802 29.545073 99.093834 322.89032 99.209038 19.699369 99.34288 15.674412 99.500519 23.094137 112.111839 820.004211 114.091873 100.427109 122.095734 100.754585 123.115364 115.585533 135.054611 161.379745 147.092056 164.667084 161.110275 27.78867 173.108139 293.078796 174.11058 44.163406 175.124268 109.776131 178.085846 28.294176 185.069611 325.634094 203.0811 585.110779 206.188736 810.021973 222.186142 400.522644 223.189987 92.484451 224.201248 1573.437378 255.11261 1368.648682 269.128815 102.202393 298.152191 774.787537 408.266022 286.260101 409.26593 14.270391 426.275543 5521.357422 END IONS BEGIN IONS TITLE=CCMSLIB00016268402 PEPMASS=436.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL468158 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)n[nH]c1=O INCHI=InChI=1S/C17H11BrClFN4O2/c1-24-14(22-23-17(24)25)6-10-2-3-13(18)16(15(10)20)26-12-5-9(8-21)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,23,25) INCHIAUX=UWMUACHBPAPWQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268402 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268402 SCANS=4498 55.029163 793.157288 58.028725 84.769669 112.050529 3588.650146 206.071609 210.636871 224.04512 152.843552 224.053146 82.792603 259.018738 51.162865 301.04184 55.869167 337.938843 868.481323 339.93219 471.953735 379.960876 264.32843 436.980408 5411.648926 438.978973 3789.326416 END IONS BEGIN IONS TITLE=CCMSLIB00016268403 PEPMASS=480.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APD597 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1 INCHI=InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25) INCHIAUX=WPDCHTSXOPUOII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268403 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268403 SCANS=4499 38.017059 67.412811 39.022732 295.27121 41.03899 861.489502 42.0336 460.318176 43.054432 1502.450317 44.050312 44.136848 45.044968 95.667648 53.038612 289.271576 55.05444 4945.302734 55.061234 42.924397 56.049557 8749.367188 57.069439 385.769012 60.046452 106.857086 65.036873 63.551491 67.054115 940.825684 69.056732 88.870094 69.068962 111.534843 70.065071 111.915459 74.023247 867.443115 78.983757 55.803623 79.042793 264.604614 82.06517 902.154297 84.080643 34144.828125 84.091934 277.49527 84.600197 20.652521 84.711655 27.673824 92.049126 57.882069 107.036575 609.983093 107.059425 209.069794 107.073792 91.084137 117.04464 106.397652 120.06916 51.890499 121.074623 49.422321 122.059174 334.460785 126.127075 612.248718 127.038292 89.027519 128.039322 37.852032 128.07048 16897.724609 129.044754 37.567135 129.275528 27.16913 132.070374 79.004845 133.039139 178.387436 133.062225 2237.113525 135.054718 304.102692 148.08783 134.721817 149.069763 129.152603 150.066025 114.056152 151.051086 55.91655 177.077606 89.448837 178.060699 107.673004 188.068344 218.225494 196.029282 142.748871 200.068588 94.590446 201.07782 67.491516 204.075531 53.353664 211.050461 188.366211 215.054901 233.437637 216.063858 521.048645 217.071869 586.366516 230.081024 72.43692 231.088165 1492.57605 232.084427 63.545502 233.06665 1288.765015 239.05275 80.484459 248.09259 360.675507 267.045898 75.366425 279.054596 2918.658447 281.036713 76.725266 296.057983 1838.323853 298.050751 31.283293 311.071533 259.656189 311.080902 13909.694336 311.098663 67.475159 313.079254 686.81073 END IONS BEGIN IONS TITLE=CCMSLIB00016268404 PEPMASS=502.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APD597 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1 INCHI=InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25) INCHIAUX=WPDCHTSXOPUOII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268404 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268404 SCANS=4500 333.064392 411.444214 416.136963 287.246857 502.171326 1058.217896 502.176819 143.837769 502.201752 41.224934 END IONS BEGIN IONS TITLE=CCMSLIB00016268405 PEPMASS=556.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]- [CCS=239.208]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3c(C)nc(C(F)(F)F)cc3)n2c1=O INCHI=InChI=1S/C26H21ClF3N7O2/c1-4-35-25(39)37-23(34-35)21(16-5-8-19(27)9-6-16)22(18-11-31-15(3)32-12-18)24(38)36(37)13-17-7-10-20(26(28,29)30)33-14(17)2/h5-12H,4,13H2,1-3H3 INCHIAUX=KYOICGKIVJTIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268405 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268405 SCANS=4501 104.049606 244.440002 114.02774 349.605896 122.998199 83.598297 124.057144 175.105606 127.035217 705.704468 132.054764 119.454727 133.026642 145.837601 134.040131 549.49646 140.030579 59.577827 142.045898 331.036255 147.041122 126.419785 149.050369 318.08374 150.008591 74.770882 154.046341 4325.104492 155.054001 8093.263184 155.068817 85.008286 159.06868 131.800812 160.057419 98.691437 169.057648 511.290253 172.055374 404.178955 174.009872 88.970093 174.052521 12376.255859 174.065445 62.864498 174.073715 61.985634 175.048309 126.242241 175.060043 15631.417969 175.08873 52.460289 175.096359 70.761078 175.822433 26.649363 176.003662 42.265644 187.068069 92.396309 189.063034 1565.120728 192.063477 323.488983 202.022934 49.361549 229.039185 65.234032 234.090744 145.89859 244.023453 66.88475 254.049469 50.397099 256.026215 139.69101 269.059998 155.282898 271.05603 24.893709 272.028015 33.277676 283.046509 107.050941 297.052551 105.354218 299.032166 52.244167 299.074341 159.462051 312.065094 908.131104 313.036926 78.467148 314.059784 457.023499 314.099884 59.303177 327.039459 86.771049 327.066498 546.328491 329.05954 100.012817 332.114044 166.139557 340.058228 129.854141 340.085907 213.70285 340.097565 1433.924438 341.067719 4378.949707 343.065002 1489.564941 347.123016 84.252052 354.061371 234.246857 368.091064 1711.082397 370.087677 559.467834 381.085999 1914.677856 382.094025 8646.885742 384.562408 20.719242 385.118011 45.873745 385.128174 15.593335 433.096802 73.208778 456.087585 46.034843 472.114655 120.698463 475.107269 81.383621 496.118805 60.08987 528.154053 300.542877 530.148621 36.140453 537.147705 66.713783 556.147461 2320.947021 559.132751 44.759472 END IONS BEGIN IONS TITLE=CCMSLIB00016268406 PEPMASS=429.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ono-1301 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1 INCHI=InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30) INCHIAUX=WBBLIRPKRKYMTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268406 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268406 SCANS=4502 50.015408 262.522675 51.022949 1146.901978 53.038952 107.673744 68.049751 218.891403 77.038383 19182.894531 78.03334 3201.70166 79.014275 124.815636 79.041565 70350.679688 79.689613 75.955116 91.054436 309.711853 93.043938 1124.44104 93.055489 101.699806 96.044579 708.204163 96.052299 188.610031 104.050087 1026.887573 105.044716 2164.782471 105.050896 110.486969 115.053619 862.506714 121.040031 3013.551514 122.038589 122.586937 128.05014 452.693054 128.058792 441.197235 129.069656 3146.67041 131.049316 1397.656006 133.065247 302.248535 143.049362 451.321899 143.085297 1203.901489 145.064316 759.135986 153.069824 3840.002197 154.064163 870.658264 154.077164 5379.379395 155.084686 5867.896973 156.056259 460.487457 157.064117 2482.798096 157.102066 632.920105 167.073746 757.98645 169.07634 50.62645 170.072495 5804.525879 173.096283 503.758057 181.075867 18123.474609 183.093323 1606.920532 185.096252 28728.021484 185.110703 111.11824 199.086304 10937.735352 231.10173 2565.456055 429.179443 1618.909668 END IONS BEGIN IONS TITLE=CCMSLIB00016268407 PEPMASS=479.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1644299 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1 INCHI=InChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30) INCHIAUX=ODUUUGYLEOEHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268407 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268407 SCANS=4503 44.979355 1015.945312 44.983181 142.68483 58.994205 86.699127 69.068329 108.8992 70.995018 2047.181396 72.9879 62.225887 73.01059 2291.606445 73.018417 66.002472 79.054558 85.451408 85.010162 2043.730469 91.054581 1302.850708 93.069946 209.988358 101.005157 352.755249 109.066139 204.584106 120.080704 475.752869 121.064377 868.85791 127.006325 143.311996 128.015717 288.101288 147.027542 293.018372 148.073883 259.837433 149.083466 3557.021729 172.037476 1079.076904 176.053192 143.320999 178.086578 159.366211 183.039719 166.703552 188.04483 81.7453 188.052948 2733.417236 188.06572 20.143969 192.063843 90.753288 204.047501 671.907288 207.088959 249.132034 208.09671 3692.738525 223.085114 102.0662 224.090302 660.622925 242.027084 36.192436 243.03157 336.415863 244.039703 1946.162354 256.040039 11289.671875 257.032562 119.657959 257.038391 130.733231 257.047974 38349.039062 257.07077 208.251968 258.019623 1399.175781 258.340668 35.494312 272.0354 39428.777344 272.055267 198.578659 273.019257 16.646175 273.028107 103.241417 273.156769 24.662756 274.029816 896.18219 274.403412 19.160381 274.621246 22.636192 274.799774 32.443275 390.116547 54.588539 420.116852 126.838104 479.09671 50.549141 479.124725 4578.064453 END IONS BEGIN IONS TITLE=CCMSLIB00016268408 PEPMASS=292.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEVOBUNOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3 INCHIAUX=IXHBTMCLRNMKHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268408 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268408 SCANS=4504 37.003696 123.295013 38.012249 182.036758 39.02002 1721.541016 41.035816 2494.960205 41.044796 115.829071 41.507931 50.218586 43.015308 1053.373779 43.050762 64.150436 44.046967 406.102203 52.853745 74.667892 53.036804 126.376556 55.015903 263.15921 55.052528 204.097656 56.035301 70.223503 56.04763 21754.871094 56.056225 165.562592 57.031586 899.244507 57.068138 22275.15625 57.077873 204.752014 58.063511 504.520416 65.03714 202.34729 67.053246 237.979813 69.032646 205.646393 74.059021 12049.610352 74.064812 242.722198 75.055305 175.672287 77.037437 1135.00354 79.053261 1279.271484 79.065231 141.792725 89.038071 142.002731 91.053497 23055.398438 91.065041 265.122101 92.103699 19.097702 93.069237 306.163177 95.048141 203.658768 103.053787 989.098572 105.032921 836.418457 105.047874 82.669548 105.069633 7147.431641 105.07473 62.479794 107.048698 10643.783203 107.061241 45.065571 107.248093 31.125166 115.05407 6791.662109 115.064056 112.790398 117.033379 983.463745 117.057114 107.651718 117.069611 11448.832031 117.080482 237.53334 117.086479 66.067551 119.048698 3404.833984 119.059151 107.214523 119.085205 2689.268799 119.094719 97.695663 121.064156 667.429443 127.054039 822.047607 127.063782 63.0061 128.061539 1705.688477 129.069733 2482.439941 131.04863 2992.342529 131.085739 1067.203369 132.057114 5451.494141 133.101181 382.346313 134.068726 242.242645 135.04422 101.8144 135.079865 251.415833 141.069351 351.968658 143.049454 458.916077 143.060883 120.198822 143.085297 790.895996 144.057068 1106.120117 145.042892 77.033676 145.064819 18524.75 145.101364 1407.161133 147.044678 129.141602 147.080521 11251.378906 153.070053 887.862305 155.060425 347.3414 155.085129 2554.784912 157.064529 693.465576 159.080597 3196.228027 160.052139 2051.80835 161.096161 3870.628906 162.090714 92.299828 163.07515 3315.815674 165.070007 850.190552 171.082108 685.751831 173.059402 274.430786 173.09642 4412.546387 175.075363 8896.111328 177.091324 109.490349 183.080795 2825.722168 189.09082 19705.658203 189.10498 33.068298 201.091095 26201.369141 201.101456 31.078945 201.109833 153.396271 201.795868 27.197943 202.047699 30.463749 202.386673 11.944633 218.115692 751.287781 219.102692 1083.006592 236.128174 18741.265625 236.146622 34.415504 237.438782 38.199688 238.299469 30.059982 292.193298 432.618225 END IONS BEGIN IONS TITLE=CCMSLIB00016268409 PEPMASS=373.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-4455242 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1 INCHI=InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3 INCHIAUX=OWVIKBRKPCTDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268409 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268409 SCANS=4505 41.035599 340.108459 44.976955 178.12796 53.037449 108.327538 55.015972 136.876343 55.051907 110.871536 62.988373 134.769485 65.036751 254.689331 67.052696 276.385712 69.031998 1450.172974 69.040184 38.029144 70.063606 5774.723633 70.071739 214.317917 72.079849 158.345215 77.037277 264.622467 79.052803 775.212769 91.053162 506.633453 95.048439 1877.791382 95.059433 62.93206 97.011375 68.875771 97.027946 1736.062622 109.009621 1266.644775 109.028473 54.685154 110.325584 19.655039 115.053505 301.061005 121.01033 462.845367 125.004509 174.408386 127.051361 47.507729 128.06131 762.564087 134.018616 564.379456 134.023315 75.868874 137.005066 4325.725098 139.000946 102.817894 141.069412 1358.246948 147.024933 1470.000488 147.050262 76.956406 149.005356 293.905823 151.055054 90.101143 152.062103 2539.070557 152.071457 93.901817 153.000107 1060.101196 154.077835 377.607666 154.361511 56.495647 160.032913 157.531754 161.042038 693.706055 165.069824 4928.871094 165.868256 31.999065 166.088104 31.719597 169.06459 396.181915 170.07547 54.977364 171.027313 332.803986 172.034348 475.661896 175.056976 1095.672974 181.064575 4338.014648 182.072495 19902.384766 182.084305 288.415833 182.959549 18.440168 183.024643 145.426697 183.031937 47.19981 183.093613 41.906345 183.205551 36.717316 183.294617 45.92511 184.034134 3920.651855 185.003738 40.427464 185.041473 5727.523926 185.05278 79.907196 185.17308 13.642543 187.058716 85.234451 188.029663 137.729965 191.015732 86.109573 193.101089 66.191795 198.066406 113.123871 201.035767 85.245972 203.052277 664.106934 213.037064 4990.486328 214.044952 494.82309 216.02356 127.601921 221.122314 48.586456 231.047562 23378.933594 231.06514 59.538631 232.185211 36.080025 233.041382 278.964966 265.093719 70.682304 300.105927 892.394043 300.127136 25.151337 END IONS BEGIN IONS TITLE=CCMSLIB00016268410 PEPMASS=282.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=diphenylpyraline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3 INCHIAUX=OWQUZNMMYNAXSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268410 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268410 SCANS=4506 42.031013 133.690643 43.015392 111.478783 43.038811 78.968063 44.040356 77.466675 44.047024 12190.836914 44.053062 260.462769 53.036747 174.293594 56.047497 222.75119 56.660603 19.511703 57.031326 108.840736 57.06847 88.09259 58.063416 800.38092 59.071278 1788.898193 65.038414 41.852577 67.052788 48.482136 68.048271 191.886612 70.063683 829.061646 71.047897 196.54332 82.063591 236.099075 84.080086 192.476135 86.059944 210.432571 91.05442 260.46521 96.079826 760.182739 98.096085 1266.069214 100.07502 273.559143 114.090889 15595.988281 114.106735 90.999603 114.68811 11.504871 114.851547 17.672966 115.053299 285.517151 116.009872 16.726559 116.02726 20.05986 116.0867 86.131287 116.095238 175.828217 116.106499 71699.796875 116.119675 777.181091 116.126457 56.813145 116.160568 23.482853 116.274872 27.942291 116.286728 29.269535 116.419655 120.663689 116.42643 91.414566 116.696938 14.957242 116.832092 18.186138 116.836967 12.251376 116.878578 33.425117 116.890442 46.053188 117.090897 23.185366 117.175049 13.142542 117.321938 12.932913 117.38002 35.616276 117.464462 17.473543 117.904686 20.666803 128.061981 776.245728 141.069824 711.898071 151.05365 1339.043213 152.06189 17016.072266 152.076462 126.79113 152.791138 24.879446 153.078842 10.224526 165.069717 12152.02832 165.07872 154.286316 165.083069 42.378132 165.090332 52.606823 165.131454 12.568007 165.837616 56.606312 165.982239 21.151937 166.167267 36.448528 167.041168 13.292736 167.073685 182.739929 167.085144 57609.03125 167.101288 763.485229 167.119598 45.018719 167.215271 17.008064 167.237106 23.798655 167.269653 18.93329 167.467224 22.995975 167.657074 20.634003 167.913177 21.531746 168.077026 21.63586 168.166626 19.992281 168.177795 15.528168 168.268326 11.044642 168.386795 15.486042 168.633743 13.272766 168.788147 17.516443 179.060272 194.338364 282.144531 11.579867 282.171173 54.193783 282.185242 59184.378906 282.206177 723.873413 282.683228 15.166348 283.039764 29.175753 283.172791 45.120979 283.224335 28.137918 283.325287 16.537756 283.599792 25.010715 283.722229 17.913101 283.761322 14.635203 283.800903 21.379232 283.858215 17.544811 283.892609 14.9671 284.026276 26.354336 END IONS BEGIN IONS TITLE=CCMSLIB00016268411 PEPMASS=469.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163287 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1 INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29) INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268411 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268411 SCANS=4507 50.013187 46.831306 54.032806 46.722622 55.026814 42.674538 65.037445 940.588379 78.033157 137.068329 79.040092 60.244591 79.052078 137.203186 80.050339 96.520523 81.042458 103.271774 81.055832 86.944786 91.016243 52.99577 91.034599 69.3172 91.053429 83545.359375 91.064888 1672.587158 91.330559 120.892044 91.336578 76.514565 92.048401 85.10331 94.060486 95.256554 105.043549 126.744904 105.056198 148.561203 105.069145 110.567642 106.064568 4332.573242 106.074524 86.477158 107.059425 153.594681 107.072891 58.704132 108.080605 152.23497 109.050568 42.104279 110.046532 92.479683 110.059563 84.273895 111.055374 113.614464 116.050308 95.246292 118.06501 439.776917 121.075684 3497.010742 121.08432 50.133167 122.059235 58.241638 123.055466 1633.762451 123.065071 117.11396 123.090996 1234.968384 124.074715 55.156071 129.068588 37.692299 131.084885 58.095272 133.075546 2147.531738 134.05983 66.87516 134.086624 132.089203 135.055161 65.745651 135.091492 688.209656 136.062775 3704.409912 136.074585 80.952744 136.08139 51.795586 136.092331 44.247894 137.06189 69.38221 137.083206 1049.11084 137.108185 76.339813 138.077927 94.454353 145.074112 61.194298 146.058777 118.832375 148.060898 101.624352 149.070831 825.518921 151.086273 19496.275391 151.099945 206.330887 152.08194 50.969273 153.045486 54.104523 153.102966 114.756691 163.05011 346.029266 163.086761 2362.199219 164.056976 154.247437 164.094299 4640.739746 168.078629 86.687523 169.075485 107.578827 169.087158 140.08226 177.065033 508.975342 177.102036 129.948593 178.109192 50.736599 181.042618 141.78302 181.100937 94.781944 182.085938 43.8428 182.099243 39.974495 183.09314 117.788895 183.102997 213.500473 185.108002 67.339058 191.081131 311.630035 192.088837 1782.71521 193.090775 56.286369 196.112167 1608.293579 196.125824 53.510303 197.12146 44.103569 199.055115 66.432007 208.113968 91.502815 211.12355 588.286682 211.132538 45.389278 212.133041 69.461655 212.141586 48.056038 213.102859 1214.671875 214.11142 165.641006 223.124451 189.668228 225.139191 997.515503 226.108078 63.505505 227.117401 85.363731 238.123154 113.012421 239.047623 127.820618 239.120148 83.410362 241.134811 404.424103 242.141312 5248.692871 243.139359 261.698486 243.162109 38.060539 244.159073 84.606865 253.132645 131.968628 254.142166 780.845093 255.149231 4388.98877 255.161453 104.290749 255.16954 50.490662 256.146149 93.060692 256.161285 55.13546 271.143829 566.068542 283.135651 47.306763 283.144623 6880.29248 284.159485 88.467361 299.151825 117.437675 314.172821 1161.636353 314.180176 66.706253 315.185303 38.011707 347.106018 5560.257812 349.100739 157.83223 363.212341 54.185455 405.229065 3056.664795 451.180939 42.555798 469.189392 1244.883423 471.188049 77.432564 END IONS BEGIN IONS TITLE=CCMSLIB00016268412 PEPMASS=491.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163287 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1 INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29) INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268412 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268412 SCANS=4508 171.047913 90.289268 171.053116 195.274948 186.100067 45.954723 187.085342 718.145691 336.157166 375.704926 337.155823 58.508823 END IONS BEGIN IONS TITLE=CCMSLIB00016268413 PEPMASS=544.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gastrin/CCK antagonist 1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O INCHI=InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38) INCHIAUX=URMOKEJAUAGZGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268413 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268413 SCANS=4509 242.124298 72.657761 242.130417 87.074181 254.055008 43.680798 268.104065 202.138641 280.10907 53.103027 296.103943 33.194077 308.102661 171.111038 322.190521 112.865631 324.20517 160.218826 325.125702 1245.829712 334.187012 121.64119 351.098907 152.941299 351.107452 313.709961 363.217041 210.477692 378.183685 84.297478 407.205933 1760.825073 433.185791 738.461731 462.154358 3300.894043 544.23291 9028.818359 544.258545 199.128769 END IONS BEGIN IONS TITLE=CCMSLIB00016268414 PEPMASS=522.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gastrin/CCK antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O INCHI=InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38) INCHIAUX=URMOKEJAUAGZGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268414 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268414 SCANS=4510 55.052231 835.950867 70.064331 176.477676 72.079597 11787.56543 72.090187 43.641499 73.075592 66.163544 83.084236 887.207397 84.080063 924.104431 92.047325 70.810616 98.059425 199.86441 100.074661 688.118103 112.055626 83.768311 112.075165 1013.0271 119.060226 1562.380493 131.06105 1320.131836 133.075592 589.147827 133.085999 74.809563 139.086975 73.529594 147.055176 1190.289185 158.071701 215.719864 159.055206 7285.248535 159.069122 118.596512 159.08461 54.065598 160.055252 319.664978 160.086639 210.704422 161.07103 1166.775757 174.068253 94.467514 175.051361 95.69706 176.083023 513.360046 177.065384 38.570911 186.066391 2260.249756 187.050156 878.112427 188.081741 11849.953125 188.101242 22.337688 189.06691 100.243423 195.933807 41.739601 201.138336 152.494003 202.061401 298.390717 204.077148 262.096375 214.060944 1023.174255 215.045074 217.210968 215.149628 69.715897 229.133209 244.937744 230.055817 1103.598389 230.067062 72.001274 232.071869 3627.036865 241.132019 536.348938 242.146744 42.361935 242.161575 59.258804 246.122467 324.317688 258.051117 1008.367126 258.124054 2705.150635 258.161926 309.00174 259.046539 78.162346 259.144958 30.73304 268.144531 3001.770508 268.167603 63.989017 270.160034 13533.308594 270.199219 29.358887 271.074066 13.019988 271.557953 22.922247 284.140228 266.632599 285.13446 1148.689087 286.120148 54.848854 286.154388 53.847542 296.139099 1123.189819 296.150848 95.406273 297.122894 229.582703 303.144684 4241.854004 312.132568 124.304535 314.150879 1457.289673 323.224274 30.988592 329.123596 595.247437 340.128143 137.196548 340.20105 1963.422485 367.214539 517.538696 385.223877 6576.910645 END IONS BEGIN IONS TITLE=CCMSLIB00016268415 PEPMASS=461.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LOXIGLUMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=QNQZBKQEIFTHFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268415 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268415 SCANS=4511 41.035828 341.220581 43.051613 456.675171 44.046844 1547.68396 45.031322 910.318787 56.047966 731.294312 58.063362 1285.529053 71.083488 318.664642 72.04406 117.405632 72.07917 200.192154 73.063812 1142.703613 84.043327 12525.324219 85.027893 193.730713 86.095718 121.258751 90.090538 389.108459 100.111641 4267.352051 100.12014 137.692291 128.134995 77.125824 128.143234 10473.751953 144.96106 390.155212 160.169662 21293.023438 160.182816 139.818375 160.333496 51.17136 172.955414 16429.785156 174.952164 3544.985352 191.984848 84.569885 227.99884 490.507233 255.990189 263.912354 274.003784 1797.76123 301.998016 148.237686 END IONS BEGIN IONS TITLE=CCMSLIB00016268416 PEPMASS=483.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LOXIGLUMIDE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=QNQZBKQEIFTHFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268416 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268416 SCANS=4512 45.043049 11.0 51.427902 11.0 160.170044 112.0 182.152802 397.0 389.555298 11.0 397.594086 11.0 450.506287 11.0 483.135864 73.0 484.759766 27.0 556.80542 11.0 691.046875 11.0 883.920288 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268417 PEPMASS=573.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chiglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)c1ccccc1NC(Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)O INCHI=InChI=1S/C36H29FN2O4/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39/h1-20,32,38H,21-23H2,(H,41,42) INCHIAUX=QNLWMPLUWMWDMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268417 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268417 SCANS=4513 95.028191 253.95137 107.047585 122.94841 109.045181 302.897583 120.04641 88.335243 123.02359 5499.331055 123.036774 160.249268 152.065308 79.289383 167.073334 250.008514 167.089203 170.647552 179.072189 90.30085 180.079819 255.561569 192.080551 128.885361 193.088043 627.664734 194.082138 120.59597 194.096634 30891.742188 194.120636 43.190178 195.088486 75.05159 195.119919 40.590237 195.983795 26.40403 206.096695 895.389282 208.111404 168.312317 212.087997 798.973938 218.095871 68.69915 219.101334 89.785133 234.091324 214.902557 240.083298 875.567749 252.102676 2068.543213 269.11731 109.885353 312.139832 1617.614136 316.134003 468.42804 358.143677 2261.657959 431.176636 85.022926 510.207733 277.661804 527.212585 3806.217773 529.221985 421.630707 END IONS BEGIN IONS TITLE=CCMSLIB00016268418 PEPMASS=452.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betrixaban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)Nc2ncc(Cl)cc2)c(NC(=O)c2ccc(C(=N)N(C)C)cc2)cc1 INCHI=InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31) INCHIAUX=XHOLNRLADUSQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268418 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268418 SCANS=4514 44.047775 670.222534 46.063526 3324.794189 57.043217 172.769287 66.033195 82.333557 71.060028 201.469055 77.0373 260.20285 77.042732 56.663055 79.054108 163.421219 80.048767 268.919098 89.037025 34.610474 91.052567 148.106323 95.049988 116.632683 103.04155 309.164459 104.049591 1324.162231 105.032822 406.561218 105.059044 81.249115 106.064819 842.076233 111.993584 61.459457 116.048515 320.638702 118.064705 553.867065 119.048935 446.174286 119.077118 60.229961 120.044037 618.241699 120.059998 100.184021 120.079842 305.462158 122.058907 120.764412 129.021591 1167.271606 129.029236 34.82045 130.022278 76.473 130.0289 1344.50708 130.040985 64.141663 130.065536 509.568909 131.018036 130.388351 131.060623 105.495697 131.081848 44.09824 132.044083 8137.633789 132.054276 95.028023 132.068329 1125.005981 132.08049 36.06575 133.052414 99.240837 134.061111 110.738182 144.043976 404.721832 145.074997 103.767021 146.083755 615.320984 147.091415 3615.763184 148.07695 91.118904 150.056061 132.361069 158.06015 140.268509 162.01886 158.674088 174.104004 90.198204 175.086578 6596.970703 176.034485 1678.30957 177.152298 14.814208 178.05011 57.254459 180.068741 80.560242 193.09668 232.089142 236.056564 71.874809 238.074799 32.591656 254.079346 415.86499 260.054352 121.068748 260.059052 140.607574 263.083618 92.046227 264.053253 85.672661 264.080383 20.350735 266.07132 72.612846 266.082214 298.759125 268.097504 490.188721 279.07663 3769.198486 279.095734 61.361958 279.127502 21.816738 280.066376 48.192352 280.071228 26.231398 280.531799 26.568142 280.871246 57.084503 281.081238 10.084352 281.09314 936.37616 281.115601 133.903091 282.116699 100.722481 295.105286 91.446808 297.083466 150.680634 298.157806 11.182308 303.100403 101.330505 305.097443 64.478027 307.106079 130.04921 309.111542 1289.557983 322.117798 146.916458 323.123413 45.164635 324.106628 62.589443 324.113708 27.952784 324.134003 31171.333984 324.154419 149.818741 324.284821 54.145523 325.03009 13.896929 325.125092 162.765442 325.159424 130.307587 325.594788 20.161884 326.149841 38.424969 326.260559 15.720685 326.718872 16.460695 327.070618 22.44166 434.138977 177.955688 435.145294 43.462292 436.131989 51.493244 452.148926 569.55896 END IONS BEGIN IONS TITLE=CCMSLIB00016268419 PEPMASS=524.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTE-607 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O INCHI=InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32) INCHIAUX=IPSSXIMJJXSJQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268419 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268419 SCANS=4515 58.064213 189.002548 70.063957 344.530121 84.079987 457.521088 127.122353 1269.095337 END IONS BEGIN IONS TITLE=CCMSLIB00016268420 PEPMASS=277.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etidocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20) INCHIAUX=VTUSIVBDOCDNHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268420 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268420 SCANS=4516 39.021778 706.752747 39.025112 104.818825 41.037251 2235.02124 43.052361 1154.021729 44.048454 401.933105 56.048447 189.232697 58.064098 10398.061523 58.068527 46.361149 70.063652 96.749504 72.080437 355.358978 77.038086 299.664398 84.07991 664.268188 86.095802 43989.230469 86.101532 212.739014 86.107834 720.783264 100.111649 4467.324219 105.069717 638.021179 114.127129 125.253937 120.082413 187.600662 122.098885 80.211922 123.079803 176.294922 126.125427 96.185623 128.143539 69500.132812 128.156479 515.279175 128.688705 20.88213 128.776031 23.50882 128.881454 13.034678 128.979294 20.366943 129.336792 36.573734 129.933548 14.11306 148.073517 120.905144 END IONS BEGIN IONS TITLE=CCMSLIB00016268421 PEPMASS=470.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM758 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2CN(C(=O)C3CCCN(CCNC(=O)c4ccc(F)cc4)C3)CCc2c1 INCHI=InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31) INCHIAUX=MWLKUSHZNSYRKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268421 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268421 SCANS=4517 42.031246 26.476244 55.052799 103.106247 56.049248 271.984985 70.064293 19.334061 72.087891 34.194817 75.020409 13.707258 80.048798 25.97892 82.065079 78.153694 84.080078 2641.77124 84.087807 26.485575 91.051956 40.131615 94.063972 113.208214 95.027794 456.298523 95.032936 48.102634 105.068909 14.657805 110.058434 136.473175 110.095863 212.142441 112.075676 734.742737 112.114029 41.040783 113.039368 46.164635 113.086128 30.665722 114.042747 21.751143 117.069565 34.334145 120.081345 89.81015 123.0121 36.431377 123.023865 10869.072266 123.031387 134.849258 123.036446 231.280289 123.698776 21.097689 137.107132 1127.269531 138.090958 3045.119385 138.101837 179.140381 140.107452 63.394409 146.072571 85.333786 154.108368 69.971321 156.101166 86.153519 162.065399 51.849354 162.091629 115.358131 165.090256 544.389343 165.930664 21.573051 166.033112 11.977324 166.066116 15693.461914 166.0793 255.322098 166.086197 14.468322 166.802444 18.724472 167.131577 16.79007 177.0896 158.791046 179.094528 84.044037 179.108612 20.610746 192.10022 146.065308 194.117294 3020.128418 194.1315 32.538731 206.110275 18.706326 206.117432 598.043579 220.096786 74.349945 249.138535 168.692612 259.123383 305.300659 275.111908 96.078423 275.119934 156.07312 276.159332 213.311798 277.135284 450.431976 278.135651 23.440113 305.185516 5131.052246 305.200623 44.263954 305.210144 61.170364 305.240112 23.010052 307.186981 27.311438 331.193878 20.833443 331.203491 339.980316 470.245789 3344.686279 471.267639 29.570436 471.301605 45.741932 472.244965 27.459791 END IONS BEGIN IONS TITLE=CCMSLIB00016268422 PEPMASS=450.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MORICIZINE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN1CCOCC1 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268422 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268422 SCANS=4518 100.074631 181.47876 351.079529 92.974968 363.07901 429.363892 450.144745 431.601318 450.153564 52.97533 END IONS BEGIN IONS TITLE=CCMSLIB00016268423 PEPMASS=428.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MORICIZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN1CCOCC1 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268423 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268423 SCANS=4519 42.0331 110.608345 44.048466 367.501556 56.048397 3353.844727 57.056595 74.624069 70.064278 4301.905273 70.068298 68.851006 71.071404 120.601822 72.043465 155.631287 72.054367 23.495687 72.080124 2495.445068 82.064827 171.27417 85.052299 156.191803 99.945938 57.773251 99.960617 54.525089 99.971336 88.230583 99.996323 27.675619 100.0093 42.026943 100.027649 29.981443 100.040169 11.936064 100.045311 58.302399 100.061607 110.871155 100.067307 95.637756 100.075493 125172.367188 100.087288 2602.058105 100.146843 24.368109 100.258705 13.370378 100.365852 302.017548 100.372253 243.675262 100.460472 13.193221 100.485664 34.868862 100.605644 14.762935 100.632431 10.210112 100.699501 62.749016 100.72567 41.23843 100.736526 18.323414 100.747185 11.056651 100.753487 38.479038 100.846825 29.419327 100.860779 38.107937 100.870903 13.71645 100.907188 29.985765 100.936745 29.75449 100.944824 25.492584 101.029564 45.624134 101.04541 43.646008 101.053841 16.357586 101.061829 12.786902 101.071732 88.156036 101.13063 17.119642 101.136055 65.768143 101.217606 18.451214 101.298302 20.984083 101.671379 14.938941 101.695625 14.347948 142.086197 54.582893 428.163086 118.557945 429.168884 39.984432 END IONS BEGIN IONS TITLE=CCMSLIB00016268424 PEPMASS=522.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=908115-27-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F INCHI=InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36) INCHIAUX=AVDSOVJPJZVBTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268424 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268424 SCANS=4520 53.037045 179.531082 55.016052 178.761078 55.052753 391.059265 65.037651 130.697525 67.053055 586.94635 76.03846 1783.919312 79.053627 2685.612793 79.061119 74.767128 81.061844 52.439644 81.069214 9782.157227 81.077301 112.144409 83.048576 2576.101807 107.049698 72.69783 111.080826 15.530996 156.103394 204.430679 180.082458 78.291641 198.088303 31.922644 304.125916 1404.509277 305.117279 29.824554 330.101868 225.862549 330.108887 269.529022 345.136505 306.493744 347.1315 2477.221436 348.139099 12.022524 350.111053 6655.533203 351.133636 52.946323 360.128021 193.027435 364.128357 83.048943 365.143433 134.889725 367.137939 5010.653809 368.142853 231.251984 376.130432 140.818588 376.162872 18.985989 384.191711 254.540878 388.126404 479.614136 389.13736 36.135147 392.158203 118.165901 393.162048 33.549965 402.143341 89.148705 402.179718 291.220459 404.195526 146.132294 412.163483 3739.385742 425.19809 29.328606 427.194153 330.814301 430.035065 14.27621 430.141144 65.665985 430.173737 37097.652344 430.199707 263.710571 431.00293 25.197983 431.114746 10.462375 431.605438 19.073324 431.633453 24.069191 431.696381 10.996779 431.763489 56.783527 432.142883 29.254198 432.541229 35.525177 447.200409 4692.73877 448.187714 13.612938 487.197479 47.052422 END IONS BEGIN IONS TITLE=CCMSLIB00016268425 PEPMASS=402.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimethane sulfonate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1 INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3 INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268425 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268425 SCANS=4521 54.03249 64.245552 56.047977 507.229218 68.048988 61.864426 69.056961 123.165825 70.064362 358.920898 79.053696 42.98381 91.053497 262.073669 105.069855 130.258575 107.050598 42.96312 107.084801 169.248123 107.092232 57.241085 117.068504 57.626785 119.046074 45.910156 119.085228 57.027668 122.026649 324.71637 133.064514 186.861343 135.080246 433.132141 137.058777 93.724945 145.065491 51.419193 148.041977 168.678406 149.059601 43.248474 152.947174 74.747025 160.075943 35.26038 161.059814 87.56208 161.095947 171.354919 162.065979 375.495178 170.955704 24.968479 177.114716 234.90126 204.102463 22.684589 206.117874 249.445404 220.097107 81.855515 246.934113 30.735714 256.101532 39.789574 284.095245 1134.433472 END IONS BEGIN IONS TITLE=CCMSLIB00016268426 PEPMASS=446.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=glipizide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268426 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268426 SCANS=4522 52.017353 187.474335 55.053024 383.078796 55.0583 96.300156 66.032539 534.168762 77.037811 1131.069458 83.084663 1036.115356 91.053635 187.885345 93.044395 6452.860352 93.069115 96.533211 94.052101 236.770905 95.059944 121.269417 100.111404 1431.915283 100.120598 96.126534 102.046394 173.663696 103.053879 8603.174805 103.064621 118.017311 104.062218 184.691711 107.049759 476.418854 109.011459 91.857994 111.055016 1249.49707 118.063477 99.249374 119.048355 476.281372 119.073029 403.730804 120.055283 1340.992065 121.039528 1845.264038 128.049866 61.82568 131.060181 2309.532715 131.073669 61.5872 139.019806 341.081635 139.049332 301.163483 148.022202 353.77356 149.005066 194.785629 150.065369 1577.711792 155.017776 108.291092 166.031067 478.863922 167.015991 5934.230957 167.031693 18.14743 169.010681 239.113617 183.091568 120.339104 184.016586 135.840347 184.042862 306.79953 198.033951 199.2612 210.023071 133.967133 211.087296 279.344879 222.100052 229.344528 222.104568 354.985779 238.096252 75.687561 240.11235 1129.057129 256.107147 1245.579712 258.069366 242.033066 286.063995 3611.361816 303.086792 96.762512 304.075378 2268.111328 304.085938 214.592865 321.101196 1739.007568 322.098419 172.506027 347.081299 424.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016268427 PEPMASS=468.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=glipizide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1 INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28) INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268427 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268427 SCANS=4523 343.081696 770.722595 343.089447 84.98143 344.089172 123.047615 369.05722 13.316763 369.063843 681.963989 END IONS BEGIN IONS TITLE=CCMSLIB00016268428 PEPMASS=497.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zoticasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O INCHI=InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3 INCHIAUX=OJRPWVDDBGJONP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268428 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268428 SCANS=4524 67.052788 67.152359 69.03318 94.998886 73.010033 383.202637 79.054115 204.102432 81.069809 302.478394 83.049377 92.562065 91.05407 157.943253 93.06942 297.49057 105.068054 239.047485 107.085091 319.620697 109.064224 106.620483 111.08046 500.396179 119.015823 911.322205 119.085777 133.598419 121.013145 49.77169 121.064217 3013.396729 121.079216 14.42108 121.100281 264.270813 125.058823 72.216034 128.061615 83.908722 133.064865 75.723099 133.100204 194.821411 135.045502 51.629124 135.079605 675.830872 137.075302 127.02626 139.054626 147.415314 141.071976 162.976746 143.085632 105.0802 145.064835 176.315781 145.102158 37.019409 147.078674 269.994476 155.087067 92.165787 158.072739 47.299114 159.079849 370.970428 161.058212 57.307224 161.09642 167.327179 169.064651 140.399185 169.102463 215.560516 171.07991 274.555603 173.097656 71.170921 179.087326 76.658348 183.079712 206.361221 185.059738 133.742767 185.096161 276.650452 189.073196 50.064632 199.115097 36.598057 201.090668 222.269806 205.062592 138.012741 205.101715 71.990616 209.095474 56.656139 211.110687 68.662407 213.129425 23.137575 221.096481 378.245422 223.110657 243.237762 235.111908 237.107071 237.126862 173.68898 239.106003 356.996155 247.148102 156.756607 251.14502 212.0289 253.112045 62.989101 253.121964 715.925415 255.138275 76.724236 260.12027 194.858597 265.157623 363.579956 265.170746 119.724052 267.139313 104.490829 275.142517 751.120972 275.152679 27.329361 285.165436 94.520241 293.152771 1114.523315 295.147339 337.497681 303.136047 153.385025 311.163116 265.853271 313.159424 288.981506 315.151001 97.856689 334.166077 28.221844 END IONS BEGIN IONS TITLE=CCMSLIB00016268429 PEPMASS=318.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ARBUTAMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1ccc(CCCCNCC(O)c2cc(O)c(O)cc2)cc1 INCHI=InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2 INCHIAUX=IIRWWTKISYTTBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268429 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268429 SCANS=4525 77.039024 442.800385 79.054535 356.809052 91.053444 127.60302 107.049088 5089.127441 134.058456 118.038116 137.061096 265.106415 152.069061 292.557373 300.163086 619.000671 END IONS BEGIN IONS TITLE=CCMSLIB00016268430 PEPMASS=480.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nicardipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268430 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268430 SCANS=4526 44.049717 111.18576 58.065056 313.091583 65.039352 190.628845 67.017761 1009.042236 74.059547 185.296234 90.840439 34.022346 90.910728 37.987854 90.920425 20.28117 91.04335 39.385036 91.05397 28012.732422 91.065155 301.832123 91.359276 27.614155 91.676941 11.389692 91.712662 14.320093 92.029396 28.655811 92.640793 11.277966 103.056114 32.807762 105.069344 1050.224121 111.043633 173.282837 133.090256 53.604126 135.102753 34.433208 148.111969 6192.631348 148.122635 63.992996 148.298508 30.408642 165.07843 594.692627 166.122253 1935.557739 167.129868 87.848358 168.103607 15.90029 169.078491 38.463638 170.076492 43.407242 171.103699 59.659698 176.03508 100.94799 181.088806 158.322556 182.088623 16.400513 183.100494 137.148209 183.106842 53.260132 193.111191 104.602982 195.066498 70.12178 198.091919 36.50367 199.087479 20.913168 208.074539 80.955612 209.082413 248.887115 209.087219 82.112686 210.091568 500.780701 217.060455 46.113029 226.08638 542.013672 236.07225 12.235222 237.066254 54.435471 237.078247 59.472492 240.102417 24.060762 253.073547 51.409695 254.082291 287.131012 255.076447 226.286758 257.105316 26.607912 267.087341 300.856079 267.090851 87.718475 267.110596 25.174999 269.104645 1501.713501 269.320129 24.569912 270.07843 22.423674 270.097412 30.589037 270.101746 106.625389 283.07132 454.90976 284.092255 29.830746 285.096863 52.580963 287.105469 19.200031 288.103058 35.244415 297.086548 34.225441 298.095215 663.936279 299.087952 36.135399 299.101898 54.858261 313.08313 53.123924 313.132385 166.390747 315.064697 19.408512 315.079102 66.374069 315.097717 20913.226562 315.116302 119.033691 315.693695 16.496325 316.085175 79.527046 316.12265 25.335691 316.254425 15.010077 316.285431 16.781025 316.370728 11.530226 316.386627 10.448818 316.395874 11.482646 316.720642 33.540592 316.970306 13.497155 316.996887 23.041857 317.111389 49.946339 317.283417 20.013031 359.123627 5849.953125 359.14447 49.753674 480.211182 96.53598 END IONS BEGIN IONS TITLE=CCMSLIB00016268431 PEPMASS=390.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=150008-26-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCC(=NO)CC1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H20FN3O5/c1-28-18-15-12(17(24)13(19(25)26)9-23(15)11-2-3-11)8-14(20)16(18)22-6-4-10(21-27)5-7-22/h8-9,11,27H,2-7H2,1H3,(H,25,26) INCHIAUX=PEQPFISMWLZTJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268431 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268431 SCANS=4527 96.045143 38.003101 98.05986 100.797234 190.054703 43.918869 219.016296 32.618469 245.03717 33.148064 247.053482 55.58918 259.048492 19.812653 273.060822 42.312618 273.068726 464.89093 275.108429 84.074394 297.054291 25.743061 298.063446 38.041622 301.124481 11.644263 303.101288 245.324524 303.111847 17.727039 312.115204 40.470627 314.09494 122.287529 314.103638 30.239462 324.117676 20.775515 329.118225 268.474274 330.089111 77.588997 331.098053 121.138123 357.113007 11.306166 372.135376 1944.126221 372.150818 18.288666 373.165009 25.631313 373.647339 17.492929 390.143982 84.940147 390.148163 15.025696 END IONS BEGIN IONS TITLE=CCMSLIB00016268432 PEPMASS=626.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL297776 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O INCHI=InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44) INCHIAUX=WMFBGXXJQTWHFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268432 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268432 SCANS=4528 56.04945 78.623718 74.06134 158.690018 77.038826 19.492809 91.053963 1415.006592 116.069595 54.400639 120.080551 5404.081055 120.09272 91.807419 122.085236 40.93372 122.096291 1348.146362 126.054329 584.974609 130.065109 165.310883 132.081161 85.705345 142.067215 79.150291 144.065598 234.687988 147.091339 112.788589 158.060364 73.972946 159.091721 2207.810303 169.075958 156.688843 175.088043 97.746094 187.086136 4861.611816 198.058289 46.995136 215.081177 40.677914 269.164459 47.956974 277.133728 50.765469 334.155792 169.618652 340.127869 816.227905 END IONS BEGIN IONS TITLE=CCMSLIB00016268433 PEPMASS=420.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-477736 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2c3C=NNC(=O)c4c3c(cc(NC(=O)C(N)C3CCCCC3)c4)[nH]2)cn1 INCHI=InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30) INCHIAUX=NDEXUOWTGYUVGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268433 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268433 SCANS=4529 44.050201 68.911957 55.053696 85.024979 67.054672 518.880127 69.07029 172.041931 93.071449 28.221067 95.085022 3438.224365 95.095192 144.326401 112.11174 2998.098877 112.128838 33.996471 199.096268 27.531773 209.082336 172.220764 211.095795 124.815659 223.088806 76.447968 226.109024 91.22451 236.093689 341.03595 237.078857 71.588669 238.109116 193.116379 254.103836 65.203743 264.088898 575.026367 281.094543 29.0427 281.114899 7003.188965 END IONS BEGIN IONS TITLE=CCMSLIB00016268434 PEPMASS=501.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-1775 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268434 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268434 SCANS=4530 42.033943 1793.986694 44.049873 158.779526 54.034149 57.112995 56.049721 513.476929 58.065166 1738.307861 58.075348 43.03521 69.056862 50.511578 70.065102 6079.555664 70.074097 160.479858 71.072845 2569.078369 78.035271 89.625778 82.064606 80.787277 83.060394 118.593658 84.080544 48.583973 85.075272 283.892273 91.05584 321.376221 97.075157 322.205414 99.091759 247.001694 104.049599 101.483528 106.064941 226.259995 116.048492 67.131828 117.055588 120.936188 118.053459 53.76778 118.064812 1434.791138 120.080856 155.056122 130.066055 95.167404 131.060959 57.986355 131.073181 74.682289 132.067612 70.586319 132.082016 228.414505 134.095993 68.725365 135.095383 137.00592 136.076019 191.293304 144.080124 109.378372 148.086533 80.220947 159.092834 49.667744 160.085541 173.609726 160.100693 73.033508 161.07402 106.183929 161.108841 127.451332 174.111969 62.807297 175.123123 371.329895 176.131088 113.276764 185.070221 96.295044 187.065506 42.88179 201.113831 80.839798 209.079941 59.711201 227.091827 226.771729 267.124481 54.961937 302.105133 43.177979 332.13562 68.465569 341.152222 107.938484 342.158203 43.526596 343.129517 77.283379 343.166229 170.430847 344.141083 84.914337 355.164734 73.363487 356.123138 57.795631 356.137054 72.413307 357.146515 711.503174 358.142029 77.693016 368.165833 44.850609 369.146759 165.177155 371.150726 999.434814 371.16037 66.100166 372.156555 1085.067871 373.170532 42.885555 375.158783 96.351479 382.13681 126.431328 382.143219 47.434387 383.146698 216.146286 383.151917 184.290009 385.163513 811.405884 386.223206 88.10939 387.178284 48.798035 388.188629 437.495544 389.158295 47.965855 390.163666 42.159363 397.181366 47.911163 398.172852 1729.536011 399.21402 59.298279 400.175995 61.00124 400.224854 528.349426 404.227753 75.835854 411.182129 191.562576 414.192932 180.999191 414.212616 135.362839 416.183411 120.557358 417.188416 97.879929 417.195587 41.974621 418.222839 62.412601 418.237671 122.177612 419.250977 52.422695 424.18689 468.748169 425.222076 50.294048 426.204224 1088.130371 426.225739 63.544109 426.242371 99.409447 427.199554 641.913208 428.177948 42.567818 428.219727 4208.364746 428.262238 44.615353 430.211578 67.747871 440.255707 192.228943 440.260315 52.216854 441.20871 93.982491 441.21524 228.65538 441.263489 463.850464 442.160889 60.858719 442.198364 146.795181 442.223145 26852.904297 442.240662 130.293793 442.248871 93.354927 443.246887 68.815994 443.269562 47.594666 444.211975 47.457027 444.234863 226.515671 445.201172 66.688835 445.212616 55.500565 446.231079 223.646988 452.220551 160.129486 460.234009 3728.854492 460.25943 46.354214 461.230896 303.09903 481.250244 43.847286 483.180664 46.764339 483.230865 94.544968 483.24176 125.976067 483.261688 27715.726562 483.285675 183.329514 484.319305 45.423946 485.263916 148.248077 501.273254 1934.523682 502.269135 44.116352 END IONS BEGIN IONS TITLE=CCMSLIB00016268435 PEPMASS=279.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Evenamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1cccc(CCNCC(=O)N(C)C)c1 INCHI=InChI=1S/C16H26N2O2/c1-4-5-11-20-15-8-6-7-14(12-15)9-10-17-13-16(19)18(2)3/h6-8,12,17H,4-5,9-11,13H2,1-3H3 INCHIAUX=GRHBODILPPXVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268435 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268435 SCANS=4531 39.024368 129.147003 41.038528 574.985718 42.033749 410.592865 44.05011 115.357086 46.065166 834.655151 51.022961 226.977158 55.018314 129.969345 57.069717 1112.916626 57.075104 57.03714 58.065258 1745.662598 65.038269 107.62722 74.059647 193.739471 74.066322 35.086002 77.03846 9166.499023 77.046906 145.24527 77.668022 21.833797 78.049118 63.772118 79.054123 769.262085 81.03331 59.260311 86.06002 167.49057 91.053886 6916.23291 91.062416 45.997124 93.034439 51.711777 93.06958 6631.65918 93.077835 278.683014 93.083321 34.149307 93.640038 24.114544 95.048866 800.879211 95.084961 67.041054 102.045227 129.833572 103.046532 61.471367 103.053902 9636.314453 103.0625 110.284622 103.069786 65.242874 103.653847 29.384251 104.162254 21.302139 105.044022 195.571564 105.069481 3884.365723 105.078949 79.539055 107.048271 333.295654 109.06414 38.089401 115.086792 490.382996 117.055969 386.117584 119.049355 96.455452 119.084808 108.479546 121.037804 31.947016 121.064682 31055.943359 121.076736 220.957947 121.08445 16.539871 121.516235 31.339033 121.596916 11.953547 121.613243 25.690891 121.731728 12.034142 121.988258 29.091866 123.079918 677.392212 132.080307 340.854706 133.064407 2204.877441 133.102463 27.159475 135.080795 772.39856 147.07959 208.416962 148.078262 34.691692 149.082947 149.042831 150.091553 1218.523193 177.127274 5201.413086 178.155441 51.930496 189.126572 72.720451 206.071106 25.107027 206.153824 7081.807617 206.173096 60.662544 207.125885 17.299025 207.149811 64.01403 END IONS BEGIN IONS TITLE=CCMSLIB00016268436 PEPMASS=380.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimethane sulfonate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1 INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3 INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268436 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268436 SCANS=4532 42.034378 147.560608 54.034847 69.649765 56.047504 164.081329 56.050331 355.791809 58.065422 106.869873 68.049454 265.221436 70.065186 1431.769165 70.070389 102.1343 78.983383 143.623535 86.060249 47.196285 91.054649 236.840256 105.069687 130.525375 115.055672 75.695374 117.067879 127.978973 119.047821 147.630722 122.026367 182.374207 123.01046 96.576973 133.065536 71.451904 135.044189 65.232643 135.080704 300.920807 148.043121 520.66272 162.066574 227.968643 166.05304 527.76709 206.116821 215.094559 244.031982 250.45137 END IONS BEGIN IONS TITLE=CCMSLIB00016268437 PEPMASS=294.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Delmetacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1 INCHI=InChI=1S/C18H15NO3/c1-12-15(11-17(20)21)14-9-5-6-10-16(14)19(12)18(22)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21) INCHIAUX=AZCOEIZFVQEQCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268437 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268437 SCANS=4533 51.022938 88.160492 77.038445 5754.656738 77.047531 142.662384 95.049194 279.05368 105.033424 6523.134766 105.042923 208.010925 144.081223 136.06218 END IONS BEGIN IONS TITLE=CCMSLIB00016268438 PEPMASS=457.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sivelestat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268438 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268438 SCANS=4534 98.019714 115.494766 144.064987 15.712525 171.052521 869.638794 216.053391 111.679199 382.07312 113.183006 400.084717 135.26973 457.103638 845.520325 END IONS BEGIN IONS TITLE=CCMSLIB00016268439 PEPMASS=435.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sivelestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=BTGNGJJLZOIYID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268439 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268439 SCANS=4535 41.038822 668.661316 55.054436 96.400909 57.069904 16261.399414 57.079578 107.995392 65.038994 426.227661 92.026085 472.386963 92.049744 515.476196 108.04557 111.343063 109.028519 174.749908 119.036591 2195.375 120.044006 6744.981445 121.03933 260.672363 131.059692 87.872566 137.047775 144.767227 147.054199 353.464325 149.071777 259.096832 150.078018 525.807129 156.995865 189.533524 177.067688 320.285645 184.078156 399.94342 194.068329 983.657104 211.062637 1363.609985 228.064743 271.038239 276.032135 4679.020508 276.041901 288.151062 277.028656 184.897812 END IONS BEGIN IONS TITLE=CCMSLIB00016268440 PEPMASS=485.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1121226 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31) INCHIAUX=RQMXYLRVIGJNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268440 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268440 SCANS=4536 69.049232 95.353043 81.044319 527.347168 91.054138 273.063141 93.070992 62.184776 106.040413 195.347931 108.055901 336.408752 109.064026 708.822021 110.979729 39.007915 115.054398 2852.95752 117.069679 4110.977051 118.063019 274.886017 123.041344 42.446289 130.065475 230.725128 130.07959 79.146706 131.072632 1071.08252 132.056671 201.328369 133.064285 329.826813 134.071121 1654.639893 144.08078 121.838127 144.96106 707.88501 145.066101 119.410965 145.087753 194.462296 146.07222 265.246399 146.096252 3413.179199 147.078583 996.427185 155.049362 111.227783 156.081161 147.581253 157.087723 365.381012 160.087906 692.733643 162.972443 140.805023 168.079636 312.27417 171.089798 67.623154 172.91803 85.052155 172.942474 262.278687 172.955475 65661.859375 172.970184 697.750427 173.108078 92.035095 173.338425 20.476591 173.541168 19.791891 173.568314 51.58868 173.854584 47.940968 173.892639 14.442128 173.996887 15.867168 174.619675 21.976898 174.668503 32.88063 174.952118 18827.269531 174.963806 269.165161 174.988586 69.539001 175.619293 16.86828 181.074936 150.235413 182.071869 239.171692 183.091125 126.664268 184.087051 380.235229 186.103638 416.802734 189.981567 1273.61377 191.978607 632.268066 195.078293 35.757263 197.094666 108.935204 198.102158 1502.673706 208.08638 398.520569 209.093475 1033.396729 210.102844 6072.992188 211.046005 22.788578 220.087814 1069.301392 221.094849 1441.667358 222.092468 127.443291 223.109482 161.524765 224.104691 45.349014 224.118073 15805.97168 224.131866 81.389557 224.141159 73.459801 225.140945 90.451134 225.407562 27.252821 228.110748 60.744061 236.118179 19684.679688 236.139023 48.39106 237.057846 15.879488 237.258926 42.28133 238.134537 246.114639 239.999161 771.343384 240.141678 43.525829 241.978424 207.119431 241.994507 123.533028 242.004761 96.779396 242.129303 242.386963 250.118179 77.284515 252.135529 55.201839 264.112518 1025.484985 281.118286 184.773361 282.12381 620.709473 296.13855 2521.197266 300.012054 174.173889 300.019592 415.484039 302.009705 220.927689 311.15387 131.922913 382.085388 68.783997 407.078705 172.920349 411.09552 90.827271 425.09079 1524.158936 454.092529 52.705273 468.088226 71.192062 485.113861 5018.478516 486.138702 107.385796 487.156616 67.517372 490.029663 22.700075 END IONS BEGIN IONS TITLE=CCMSLIB00016268441 PEPMASS=507.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1121226 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31) INCHIAUX=RQMXYLRVIGJNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268441 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268441 SCANS=4537 507.093781 765.803284 507.282684 22.229507 509.09845 229.721313 END IONS BEGIN IONS TITLE=CCMSLIB00016268442 PEPMASS=385.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elafibranor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25) INCHIAUX=AFLFKFHDSCQHOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268442 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268442 SCANS=4538 44.979473 1197.654297 55.017605 192.626938 77.03817 335.688202 79.054008 1853.316772 91.053848 2212.129395 93.07653 91.387047 104.061913 210.455322 105.033585 181.896652 107.049248 631.859802 117.069878 643.296143 119.085793 2873.008301 121.065285 200.056046 122.072701 1397.714233 123.026138 1895.84729 125.020775 34.882675 127.052414 87.166374 129.069336 692.229614 131.049011 457.877289 132.056564 1927.920898 132.067825 108.775833 137.043106 99.327507 141.039383 151.954437 145.064728 158.238815 147.080078 6454.876465 149.039139 105.670746 151.021347 12011.150391 151.03067 360.217041 151.076752 262.024597 153.016922 194.833618 157.063232 76.218925 160.052567 107.3853 162.014709 261.975525 174.069031 186.183853 175.062653 81.719795 175.074905 10322.670898 176.389801 20.334497 177.036606 2724.285645 206.108322 88.994759 208.088287 60.830132 209.09317 158.796799 222.105362 40.497379 223.110138 82.054291 234.103287 331.577118 237.088348 88.3853 251.107925 170.260422 252.11412 2060.015137 253.105804 440.768799 271.117035 134.168121 281.097351 583.472778 283.078491 170.225906 298.103668 1068.15918 299.110626 12092.536133 299.128387 70.821396 END IONS BEGIN IONS TITLE=CCMSLIB00016268444 PEPMASS=427.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-708474 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1 INCHI=InChI=1S/C24H28N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H2,25,27,30) INCHIAUX=MYNLMIGJXBPKMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268444 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268444 SCANS=4540 69.033958 137.0 91.053841 80.0 96.082085 70.0 105.068985 80.0 126.530701 104.0 200.14183 221.0 225.660965 75.0 227.153641 241.0 249.134445 84.0 249.146835 120.0 254.167252 82.0 265.129059 146.0 278.312103 85.0 294.160828 86.0 320.137634 252.0 320.15329 12.0 320.167358 24.0 425.359283 86.0 427.210876 69.0 428.213165 197.0 429.320312 77.0 1133.174194 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268445 PEPMASS=405.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-708474 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1 INCHI=InChI=1S/C24H28N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H2,25,27,30) INCHIAUX=MYNLMIGJXBPKMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268445 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268445 SCANS=4541 39.023319 154.957489 41.038456 95.078072 53.038513 121.342941 55.054417 5013.144531 56.049297 474.993744 67.053879 177.315506 69.069046 162.970108 77.038574 564.322021 79.054329 2009.122803 81.069672 3552.82666 82.065941 241.059937 83.085304 5002.59375 91.054031 8078.322754 91.064285 97.076057 93.07016 1220.127197 93.082199 79.023285 95.086189 189.18959 96.080544 1682.901489 98.096992 172.480515 103.053604 343.532867 105.068016 176.179443 106.065269 2298.114014 106.071808 174.054932 107.072296 214.584442 107.085075 294.756744 108.080261 2765.528076 109.064369 175.409393 110.09642 274.008514 115.055542 156.089233 116.049469 233.824631 117.056801 629.214722 117.06942 134.987991 118.004135 125.598869 118.065002 24332.480469 118.078186 206.711563 120.080711 2119.281982 121.065475 378.276367 122.098335 70.998863 126.452118 92.514236 128.049377 179.496307 129.068939 209.239059 130.06546 1390.271484 131.060349 861.471313 132.069412 171.816116 132.080643 4190.979004 132.093781 77.762421 134.060593 471.223297 134.095093 122.194946 135.090698 194.194107 141.069016 515.961853 144.068085 225.391312 144.08075 3329.389404 145.07608 20081.849609 145.089401 248.956329 146.060349 9875.422852 146.093506 260.123779 147.09201 943.503174 148.076157 1253.133667 153.071976 96.782593 154.065582 130.02861 154.073334 92.842148 155.086548 172.481812 156.080444 414.878082 157.076401 88.082756 158.060364 74.531113 158.070435 101.615753 158.085312 183.83577 158.096451 1051.042358 159.091263 2158.355225 160.063904 108.200462 160.076233 1569.578491 161.071243 1729.476929 166.079483 173.547058 167.075241 181.024643 168.080673 761.274902 169.075394 157.823593 169.103943 140.220062 170.096237 737.377808 171.091003 719.692261 171.105133 145.984756 172.075836 1768.550659 172.086639 298.908539 172.112244 710.345703 173.071716 760.78302 175.086472 3111.762695 179.084747 362.233429 181.087097 309.096558 181.100937 326.754547 182.095856 568.914307 183.091782 87.180946 184.07518 179.958786 184.096497 113.525513 184.112274 2909.138428 185.070847 101.105385 185.108063 298.190735 186.095596 102.325569 186.127548 129.917465 187.086731 2420.253662 195.06662 71.341995 195.102264 239.964096 196.075272 1550.176025 196.111511 128.355637 197.106094 68.775185 197.120544 177.357452 198.1073 74.181435 198.127533 4211.271973 198.136536 134.823715 199.122269 327.685547 199.140671 132.921448 200.127457 91.864204 200.143265 26167.388672 200.156815 92.277748 205.08699 132.257309 208.112762 242.363083 210.090256 1302.161865 210.12793 3709.437256 210.139923 147.144684 211.123749 1169.803345 214.124039 85.459679 215.15451 125.175209 216.077209 77.441734 218.0979 136.469131 220.111786 1304.878784 222.094299 76.558136 223.099594 143.188339 225.13887 484.881775 226.145996 1458.778564 227.110825 117.727432 227.138214 135.788864 227.154572 70673.140625 227.17305 1008.901123 227.601257 64.290428 228.138214 352.164429 237.1147 128.702438 237.136429 552.463623 238.123062 16072.991211 243.138107 75.315514 243.149597 4022.248047 254.165558 7207.14502 255.112991 66.675667 255.149475 34146.195312 272.1763 2384.299805 298.157074 1474.487549 387.219208 298.3862 388.218506 175.316437 END IONS BEGIN IONS TITLE=CCMSLIB00016268446 PEPMASS=421.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GP-3269 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1OC(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)C(O)C1O INCHI=InChI=1S/C23H21FN4O3/c1-13-19(29)20(30)23(31-13)28-11-17(14-5-3-2-4-6-14)18-21(25-12-26-22(18)28)27-16-9-7-15(24)8-10-16/h2-13,19-20,23,29-30H,1H3,(H,25,26,27) INCHIAUX=MULTXXBUCOCYME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268446 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268446 SCANS=4542 45.03233 155.252594 73.027428 222.663132 77.037811 51.953819 92.048897 40.635426 110.038254 131.561417 111.048958 60.721302 112.055191 583.906799 115.054428 279.45871 130.06514 65.159294 137.050018 378.230988 140.048798 657.474915 142.064941 588.011658 157.077026 120.298279 167.060074 459.729218 169.07637 1442.02356 194.070587 933.629211 194.081375 57.67057 285.11026 61.724785 304.834167 18.153755 305.053864 92.637695 305.096313 54.262825 305.119507 45077.90625 305.140472 391.199829 305.149323 11.466513 305.300415 11.978935 305.928833 23.907173 306.035797 18.409821 306.110565 163.16011 306.492065 24.339169 306.533478 25.879372 306.741089 39.882114 307.389099 16.750193 307.434448 23.175213 361.14621 52.93708 421.15863 10.792203 421.167938 193.528137 END IONS BEGIN IONS TITLE=CCMSLIB00016268447 PEPMASS=316.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AA-193 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1Cc2c3onc(-c4ccccc4)c3cc(Cl)c2O1 INCHI=InChI=1S/C16H10ClNO4/c17-11-6-9-13(8-4-2-1-3-5-8)18-22-14(9)10-7-12(16(19)20)21-15(10)11/h1-6,12H,7H2,(H,19,20) INCHIAUX=RVKIPRIYUGLRFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268447 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268447 SCANS=4543 51.021767 188.177582 53.000805 126.037247 65.03727 200.208633 74.014267 67.999893 75.021591 564.41748 77.037605 2827.385254 79.018028 106.345848 84.983131 196.502106 86.998978 101.66008 88.977669 192.572021 91.054611 37.689926 93.03302 126.617622 95.048622 42.352962 104.024849 79.269493 104.048531 711.600647 105.033058 442.397797 110.998787 1696.180542 111.004494 54.245701 112.979492 53.476772 113.014763 107.679085 129.011536 107.58876 131.011078 177.529343 134.034821 262.277863 138.994232 1165.250977 139.005051 123.839905 141.009521 432.117279 141.021133 43.240601 142.986816 56.526237 157.005981 277.710449 159.032364 77.589874 166.989441 1470.17041 194.986877 63.357155 216.02861 55.857964 224.071548 57.268559 234.053085 70.390953 237.076752 96.956123 242.037201 82.083153 259.039215 401.783325 270.020264 31.894522 270.031677 981.714722 270.04007 12.520362 272.031738 69.851906 272.045807 269.008087 272.054352 85.83651 288.041748 906.286743 288.051056 54.547779 298.027954 450.799438 316.024567 203.651352 316.036591 2517.258789 317.030975 173.270752 END IONS BEGIN IONS TITLE=CCMSLIB00016268448 PEPMASS=479.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3798202 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S(=O)(Nc1cc(Cl)c(Oc2cc3ccccc3cn2)nc1)c1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C20H12Cl3N3O3S/c21-14-5-6-18(16(22)8-14)30(27,28)26-15-9-17(23)20(25-11-15)29-19-7-12-3-1-2-4-13(12)10-24-19/h1-11,26H INCHIAUX=VZDJWWHLGCWIIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268448 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268448 SCANS=4544 98.98539 110.585747 102.04538 607.028259 115.005257 107.187691 115.991013 190.404541 116.049362 915.575317 128.008789 124.381859 128.049042 19090.208984 128.075256 80.220085 128.993347 111.97084 129.009415 73.181206 129.044022 192.090485 129.056915 62512.3125 129.069916 738.669312 142.065704 1102.232056 143.000122 1300.77771 144.042465 82.983803 146.06012 3992.158691 154.064011 428.698914 157.075211 1148.778442 157.088913 72.016197 180.065781 210.533905 181.075943 2175.02832 182.073212 112.997765 193.076904 1034.717651 201.035202 315.055908 206.071915 278.582489 207.080429 558.68573 208.087173 1628.500854 209.070496 2144.432861 216.045227 1402.707764 217.02742 424.297394 227.036285 134.158524 228.043259 155.148804 235.074158 895.649475 236.080994 1554.144043 242.046616 294.621155 243.055801 2499.469482 244.039856 703.920532 245.053986 157.52742 270.042969 3951.566895 270.837219 38.786392 271.051056 75543.867188 271.070129 871.733887 271.528564 43.572784 272.039581 478.871643 272.134247 33.242767 451.958099 81.168251 479.973846 13070.395508 480.001862 138.495483 481.007599 178.666519 481.970581 8266.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016268449 PEPMASS=432.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1227163-84-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1=NC(c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2 INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32) INCHIAUX=MRXBCEQZNKUUIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268449 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268449 SCANS=4545 92.028885 36.7561 96.034927 40.607624 102.03344 62.529778 103.053551 51.054142 110.039017 211.249481 121.030441 77.551369 122.039497 1506.415039 123.047142 1943.116821 130.046265 82.076584 130.068024 17.818068 147.034378 240.48732 149.050568 402.489838 156.068298 64.732986 157.076553 436.359161 182.07225 121.538582 183.077423 252.185501 209.050705 232.284744 226.078461 49.767117 228.048126 53.652748 229.056641 28.823032 236.061539 236.905884 256.067719 1095.627441 257.073364 68.879761 276.0737 3431.397461 276.085663 61.056789 276.093323 64.083298 284.09671 48.853054 284.1008 134.147461 287.085449 63.447239 303.103882 582.644043 304.11203 5886.120605 304.126343 114.11805 304.135803 35.201065 305.174896 28.791565 311.111511 52.987553 327.097778 78.547638 370.115692 38.550945 391.124268 59.314487 392.131439 345.881012 395.109619 669.706848 411.129517 55.28767 412.135895 528.646179 415.11499 432.785553 431.997131 20.190769 432.10553 39.08799 432.142883 47240.933594 432.161407 68.712479 432.168396 498.017883 433.033051 32.060566 433.592133 12.010525 433.717499 10.151627 433.963654 18.42098 434.005402 12.71828 434.330444 21.076445 434.35733 15.360296 434.819214 12.058107 434.832764 12.178971 434.968994 27.213293 END IONS BEGIN IONS TITLE=CCMSLIB00016268450 PEPMASS=510.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Colforsin daropate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3 INCHIAUX=RSOZZQTUMVBTMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268450 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268450 SCANS=4546 41.036007 336.828094 43.015526 2306.192139 43.052311 240.526016 55.015789 165.564117 55.052547 653.247437 57.032059 175.277252 58.063488 27838.466797 58.071743 228.869797 59.049088 154.591476 65.037697 155.200272 67.052811 2603.806885 69.032463 438.873932 69.068527 1501.938354 71.048027 751.491211 71.084015 290.792572 79.053337 1114.413696 81.032303 213.035828 81.068954 6814.175781 83.012321 150.324402 83.047928 942.638611 83.084793 222.090012 85.027962 237.095932 85.063942 322.292877 91.053902 534.173584 93.069084 1865.496704 95.048416 4464.951172 95.084831 2237.049072 97.028496 139.538254 97.063843 1365.691895 99.043365 577.572144 99.07988 1366.612183 100.075302 345.068848 101.022812 215.917725 101.058685 497.349548 105.069855 1537.170898 107.048241 168.214859 107.084732 2044.478394 109.06427 803.888977 109.101509 921.013 111.043404 386.264587 111.079651 615.063477 113.059639 380.987427 117.068863 452.069427 118.086021 75390.117188 118.09951 900.454712 121.064323 2176.172852 121.100723 2951.068604 122.071762 185.723434 123.043831 284.420135 123.080719 983.803772 123.11673 632.24231 125.058998 725.907471 129.069382 127.278816 130.077072 139.892258 131.08551 1004.39447 133.064072 188.087051 133.100861 6537.575195 135.041931 123.096764 135.080017 3377.348145 135.116638 1170.795898 136.079315 111.658119 137.059189 870.141113 137.095688 2253.910156 137.132645 116.794762 139.074814 570.015808 139.110657 350.291595 143.085251 691.277161 144.093185 155.293839 145.064148 142.895554 145.101334 768.171936 146.070465 123.84996 147.080429 1022.947876 147.116867 1209.419312 149.059296 1061.206909 149.094833 614.67749 149.132126 592.613403 151.07579 1637.212036 151.111679 222.170425 153.05455 197.120728 153.091309 157.578751 155.084702 118.590767 156.091156 163.42482 157.101334 416.262421 159.08075 443.314301 159.117126 1858.114502 160.097473 379.574829 161.095978 1581.614258 161.131973 440.370422 163.075867 1816.66394 163.110931 503.693939 163.146912 467.561401 165.09111 309.502075 165.128372 455.981384 171.116989 516.956604 172.088501 109.120438 173.096588 316.04364 173.132034 2006.44104 175.111221 813.949097 175.148071 1791.466431 176.120819 205.678238 177.089569 552.408997 177.127136 2424.180908 181.10025 137.050888 181.12236 464.721069 183.116043 124.782524 185.095764 240.503082 185.13295 393.61319 186.104462 260.686615 187.07428 176.54863 187.111038 621.428406 189.091583 184.328049 189.125381 152.892166 191.105881 145.338364 191.142944 2412.626465 193.123398 195.633179 195.117188 151.158234 197.095612 107.411713 197.133087 138.737595 199.111526 269.351929 199.147675 199.617996 201.127487 1626.682495 203.106613 242.174637 203.143799 1336.220581 205.121078 365.563263 209.155396 470.983063 211.110687 172.245316 217.122055 332.969574 219.137695 4265.419434 227.142487 132.395248 227.182404 147.374039 229.122543 1433.935913 237.14801 2134.987549 245.152435 386.572845 247.132965 1702.783447 254.167191 152.118729 255.170944 205.418289 263.165161 265.404938 265.143494 196.421661 269.189911 209.448105 279.157745 338.395111 287.201294 199.31842 289.144287 906.729309 297.184479 668.455078 315.196167 866.993958 333.209564 131.28804 375.214447 196.73082 396.237701 373.665619 414.248169 832.329407 492.296722 158.672424 510.30545 2660.04541 END IONS BEGIN IONS TITLE=CCMSLIB00016268451 PEPMASS=437.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160675 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1ccc(S(=O)(=O)N2CC3(CC2C(=O)NO)OCCCO3)cc1 INCHI=InChI=1S/C18H26N2O7S/c1-2-3-9-25-14-5-7-15(8-6-14)28(23,24)20-13-18(26-10-4-11-27-18)12-16(20)17(21)19-22/h5-8,16,22H,2-4,9-13H2,1H3,(H,19,21) INCHIAUX=AZQXPXKBXIHNME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268451 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268451 SCANS=4547 57.06871 191.168869 93.033302 388.684235 109.027534 367.958557 111.043701 141.415573 156.996292 959.892456 213.05806 936.357727 271.10022 218.153793 354.14032 140.521027 END IONS BEGIN IONS TITLE=CCMSLIB00016268452 PEPMASS=478.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apremilast [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) INCHIAUX=IMOZEMNVLZVGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268452 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268452 SCANS=4548 103.052925 51.960621 107.048004 38.044842 135.043991 2023.66272 149.060608 53.426189 150.0672 4450.350098 163.048935 257.859772 178.098663 12195.961914 179.175034 11.783245 188.057404 374.697113 189.066376 59.085339 257.084412 534.746826 267.042816 498.772034 END IONS BEGIN IONS TITLE=CCMSLIB00016268453 PEPMASS=636.795 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IOCETAMIC ACID [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20) INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268453 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268453 SCANS=4549 423.845673 53.223949 449.873718 28.786516 467.877747 83.286392 550.758606 78.951912 636.795471 2329.36792 636.83197 20.603188 637.793762 25.730776 END IONS BEGIN IONS TITLE=CCMSLIB00016268454 PEPMASS=614.814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IOCETAMIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20) INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268454 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268454 SCANS=4550 37.004841 198.68515 38.012299 155.361069 39.020569 1299.755249 41.036213 2632.032471 41.04253 88.748276 69.032318 16403.271484 69.04361 106.862602 87.042725 80.38224 91.041519 81.507294 134.046738 17.413475 174.078949 714.229919 188.094254 135.446075 201.067017 130.840652 216.089294 454.297699 274.967896 236.165085 288.983612 113.956337 300.946533 811.99292 300.970337 63.332333 300.982727 9948.549805 301.00177 80.505608 302.072113 33.266502 302.494171 28.210958 303.146698 28.585657 314.999847 28.821724 318.954285 106.108284 342.941071 26.862238 342.975281 132.577789 342.993774 44159.582031 343.013336 133.885208 343.984253 164.47847 344.013214 194.527267 344.024628 18.358559 344.037018 22.127262 344.580505 44.898693 344.993408 100.827667 345.07724 15.825896 361.004333 1082.064819 372.870453 441.150452 400.899323 71.35334 401.872314 150.875549 414.877045 78.797691 426.881226 195.956039 427.886902 13511.853516 427.908234 73.68882 427.927032 19.575218 445.898743 2861.440186 445.930786 12.534964 468.891846 379.695953 469.89978 2327.980469 472.890656 72.574425 487.913422 154.630539 498.747009 30.059256 498.765656 2773.342529 510.767487 434.721802 526.798767 191.178604 528.780334 116.373802 540.774536 341.06366 554.791687 3922.633301 554.817566 10.660302 568.804871 563.858704 572.804993 691.219055 596.802429 6514.422852 596.849304 44.466148 596.862549 41.755215 597.845825 38.019604 END IONS BEGIN IONS TITLE=CCMSLIB00016268455 PEPMASS=596.803 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IOCETAMIC ACID [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20) INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268455 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268455 SCANS=4551 69.03228 320.64093 300.981323 98.13884 342.99176 875.590759 427.886017 394.288452 554.790771 201.249237 596.800598 347.316528 END IONS BEGIN IONS TITLE=CCMSLIB00016268456 PEPMASS=412.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fluvastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30) INCHIAUX=FJLGEFLZQAZZCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268456 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268456 SCANS=4552 197.074982 147.266953 224.08754 1604.211304 266.133545 875.802917 END IONS BEGIN IONS TITLE=CCMSLIB00016268457 PEPMASS=280.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neuromuscular Disorder-Targeting Compound 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CC(CSC)CC2Cc3c(cn[nH]3)CC21 INCHI=InChI=1S/C15H25N3S/c1-3-4-18-9-11(10-19-2)5-12-6-14-13(7-15(12)18)8-16-17-14/h8,11-12,15H,3-7,9-10H2,1-2H3,(H,16,17) INCHIAUX=ASXNINCAPWBRJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268457 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268457 SCANS=4553 24.51156 91.0 25.111032 118.0 28.368174 90.0 32.796124 96.0 34.989822 284.0 35.343922 99.0 39.019196 229.0 39.318069 106.0 41.032993 573.489197 42.029682 109.0 43.01096 106.0 43.050205 910.0 44.045227 716.0 44.975006 331.0 46.799614 92.0 47.555939 114.0 52.027218 109.0 53.035027 392.0 54.030441 175.0 55.050999 947.0 56.046875 536.0 57.066517 107.0 58.061607 351.0 58.063568 260.0 61.00787 7837.805664 61.01503 153.0 62.006706 121.0 62.858093 136.0 62.993908 145.0 63.003819 763.0 63.448509 113.0 65.036102 1082.0 66.03035 235.0 67.053062 453.980957 68.047707 187.0 69.069038 100.0 70.063477 888.0 72.078621 6448.524902 77.0364 1408.0 79.041328 125.0 79.05262 1195.0 79.060883 116.0 80.047821 2723.945801 81.043259 4260.508789 81.050804 196.0 81.068642 287.0 84.079796 397.155518 86.093239 134.0 88.146851 161.0 90.033371 211.0 90.045975 114.0 91.052948 1081.0 92.048225 2300.884033 93.041595 324.0 94.064384 531.0 94.866257 98.0 95.04686 131.0 95.059158 3368.5354 96.078484 468.0 97.074219 96.0 98.095436 1044.905029 100.111107 171.0 101.0401 678.0 102.565979 101.0 103.052475 733.0 104.050003 197.0 105.051712 129.0 105.067596 583.0 106.064392 2140.0 106.079094 92.0 106.95768 90.0 107.058975 1931.884521 107.071419 201.0 107.082794 139.0 107.155945 107.0 109.088326 299.0 112.111191 761.185364 115.048203 138.0 115.053253 141.0 116.050201 488.644958 116.059525 98.0 117.056862 821.0 117.068802 435.0 118.053688 212.0 119.053192 259.0 119.059982 9316.0 120.05439 123.0 120.066444 756.0 120.078979 175.0 121.075745 1123.0 121.087433 120.0 127.054413 109.0 128.04776 90.0 128.057648 220.0 128.065521 114.0 128.070862 110.0 129.070221 766.0 130.063553 643.0 131.047379 121.0 131.059692 7689.144043 131.072098 636.0 131.081543 100.0 133.075607 3693.601318 134.070831 265.0 135.090347 237.0 138.126953 176.0 143.059509 213.0 144.08046 250.0 145.075272 948.0 146.084946 263.0 146.095306 788.08374 147.09082 813.0 151.113266 116.0 155.073669 90.0 156.086487 105.0 157.075043 323.0 158.084839 593.304321 161.106689 4624.343262 162.116623 105.0 162.130615 98.0 164.102432 143.0 170.083221 96.0 172.097763 369.0 173.107086 8904.875 174.117035 232.916168 176.11731 186.0 178.133957 105.0 188.120255 205.0 190.132233 961.0 200.132538 95.0 203.141083 116.0 207.095459 103.0 209.111267 582.0 215.153122 141.0 221.111786 294.0 232.180695 3861.550049 232.191437 154.0 236.123947 172.0 238.13797 1321.0 254.405365 101.0 278.168091 427.833344 279.565948 103.0 280.099304 116.0 280.18399 18575.0 281.179291 1036.781006 282.177521 997.213867 282.198181 136.0 443.552887 90.0 1110.888916 128.0 1249.879028 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268458 PEPMASS=314.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ticalopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC INCHI=InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19) INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268458 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268458 SCANS=4554 55.050678 254.408783 63.020363 1014.684204 65.036568 356.08905 67.039421 317.699249 72.982162 112.891968 78.032173 1221.981445 80.047577 325.646606 82.028603 80.351807 82.063545 3792.924805 84.079071 416.695831 85.062935 227.264313 90.032387 9349.375977 90.041245 102.548882 92.048019 1377.725952 93.056023 4301.759277 98.998253 1403.166382 101.014641 118.521172 102.009933 211.043884 108.042953 439.09494 110.998901 439.877625 113.001999 7748.912598 114.999313 230.306656 120.043922 807.645386 126.010185 8627.848633 126.022621 90.934311 126.029366 76.112389 127.016548 325.404816 128.007675 436.588409 128.025955 2679.19458 130.022476 229.781128 138.993607 196.553238 140.024841 113.065689 140.997543 19511.253906 142.994217 833.256348 144.021729 745.401917 154.005157 3059.108398 155.99971 168.573532 156.020905 1199.245605 168.992355 5528.693848 169.003159 191.545135 169.010468 121.087997 170.987015 320.374969 183.984848 115.220421 184.016113 111827.679688 184.032578 1591.192993 184.042313 76.121117 184.409927 139.440842 184.418228 146.042343 184.715347 27.605852 184.785431 54.01899 185.260956 20.741594 185.407608 19.389788 185.4245 20.089043 185.657166 42.108032 185.917831 29.891968 186.012344 4693.140625 186.037766 45.290478 186.339951 30.563511 187.003876 210.870163 201.043472 597.824097 314.126953 63.116753 END IONS BEGIN IONS TITLE=CCMSLIB00016268459 PEPMASS=350.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ulifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21 INCHI=InChI=1S/C16H16FN3O3S/c1-8-20-11-7-12(19-4-2-18-3-5-19)10(17)6-9(11)14(21)13(16(22)23)15(20)24-8/h6-8,18H,2-5H2,1H3,(H,22,23) INCHIAUX=SUXQDLLXIBLQHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268459 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268459 SCANS=4555 42.031082 111.92305 44.045315 490.581512 56.047077 147.357819 58.06337 155.749573 58.991203 78.604668 69.031273 276.848358 70.06356 155.085846 101.037682 43.202438 108.037338 79.960701 114.034096 95.716057 121.045135 68.649597 128.044205 45.574699 128.04953 63.400845 130.064682 72.774277 132.023026 319.816589 134.039185 33.449051 135.048645 66.893219 136.053101 338.087555 148.054764 521.167175 154.015778 94.602142 155.062073 126.295258 161.052414 191.400009 169.073837 86.672523 171.09082 67.83255 175.066727 195.188507 178.064163 49.345081 189.082672 140.712036 195.037277 80.840912 198.101105 72.917717 203.061356 810.004944 205.077942 258.683746 207.054779 36.663422 222.141769 146.731506 226.102112 54.52602 229.079056 120.78875 246.103561 1873.349976 247.034241 145.365768 249.046082 283.324615 261.049561 528.610962 263.02832 1574.952271 263.064911 2851.414307 264.117767 181.418564 265.059357 51.68716 286.101654 101.346909 289.043243 1122.419067 304.058624 54.799149 304.09375 275.029022 306.059875 76.993019 306.069946 667.458191 306.108582 1451.498657 307.052734 148.532089 307.105682 184.483795 332.086548 923.321899 350.097626 231.490417 END IONS BEGIN IONS TITLE=CCMSLIB00016268460 PEPMASS=346.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4,5-Dihydro-5-methyl-6-(4-((phenylmethyl)amino)-7-quinazolinyl)-3(2H)-pyridazinone [CCS=198.564]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(=O)NN=C1c1cc2c(cc1)c(NCc1ccccc1)ncn2 INCHI=InChI=1S/C20H19N5O/c1-13-9-18(26)24-25-19(13)15-7-8-16-17(10-15)22-12-23-20(16)21-11-14-5-3-2-4-6-14/h2-8,10,12-13H,9,11H2,1H3,(H,24,26)(H,21,22,23) INCHIAUX=KJCLPXFGPVCAKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268460 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268460 SCANS=4556 39.018215 76.0 46.229671 11.0 56.756054 94.0 60.847054 29.0 63.020088 79.0 63.84198 44.0 63.868336 22.0 65.03624 1212.0 76.904106 111.0 91.042839 26.0 91.052765 33740.285156 91.065315 69.0 91.071678 52.0 91.125282 12.0 91.23777 140.0 91.533554 21.0 91.578644 63.0 91.620735 12.0 91.632759 23.0 91.870468 38.0 91.905098 30.0 91.941238 29.0 91.966843 43.0 92.010529 34.0 92.227608 46.0 92.521973 11.0 92.713943 35.0 92.921249 41.0 92.925797 11.0 93.030296 12.0 93.941467 26.0 95.889381 50.0 127.049103 102.0 189.888672 69.0 201.476807 59.0 235.072205 21.0 261.115082 111.0 268.120422 155.0 269.124359 57.0 329.137787 77.0 330.135834 78.0 331.144409 287.0 346.166687 5725.11377 346.178009 345.977173 346.187469 156.0 347.140472 24.0 347.164398 1007.100647 347.184387 61.0 347.731842 11.0 347.957397 21.0 348.095093 28.0 348.784058 37.0 348.971802 43.0 349.188965 86.0 1195.71582 129.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268461 PEPMASS=386.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4-amino-2-[4-(cyclopentylcarbonyl)-1-piperazinyl)-6,7-dimethoxyquinazoline [CCS=205.627]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCC4)CC3)nc2c1 INCHI=InChI=1S/C20H27N5O3/c1-27-16-11-14-15(12-17(16)28-2)22-20(23-18(14)21)25-9-7-24(8-10-25)19(26)13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H2,21,22,23) INCHIAUX=BAENWMYNKDCUTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268461 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268461 SCANS=4557 37.001865 78.323425 38.010731 86.645546 39.018681 803.020447 41.034061 1740.571655 67.052086 349.191528 69.062263 60.986053 69.067604 17747.089844 69.076317 239.43515 69.087311 30.859312 69.797897 19.087767 69.87986 18.454775 70.06295 1234.043579 140.106186 1007.817627 166.123367 453.39505 176.067474 129.236954 177.068344 78.024139 177.077759 116.373978 201.075729 48.814339 203.094254 308.724213 204.076996 16.662804 205.073975 491.84726 206.08223 126.614647 220.09552 49.223591 221.093811 33.447739 221.102997 2179.893555 222.098816 38.317764 231.089661 336.25174 232.095184 631.940063 232.223618 17.767757 233.094086 78.544502 245.102463 284.46579 247.118881 6524.551758 247.136749 68.916992 272.143311 69.059219 273.134827 149.017029 274.128326 123.723061 274.133606 154.195984 275.136566 159.632553 288.146515 2117.948242 288.177917 29.863209 289.144287 236.497421 290.161316 31795.746094 290.172882 14.706183 290.182526 118.674133 290.192932 12.613598 291.14682 46.491383 291.183685 47.827221 291.32843 12.298907 292.742493 14.980185 343.176361 80.717941 368.20813 524.938904 371.197327 205.865753 384.19928 51.587288 386.218994 12424.927734 386.243347 159.664307 387.202209 133.373642 END IONS BEGIN IONS TITLE=CCMSLIB00016268462 PEPMASS=334.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL133010 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2c(OCC1c1ccc(O)cc1)c(Br)c(O)cc2 INCHI=InChI=1S/C15H11BrO4/c16-13-12(18)6-5-10-14(19)11(7-20-15(10)13)8-1-3-9(17)4-2-8/h1-6,11,17-18H,7H2 INCHIAUX=ZPWCRYNPUYNALX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268462 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268462 SCANS=4558 77.036278 727.012817 79.051735 60.325012 95.047661 1264.099365 105.032547 123.771378 107.048088 833.862183 121.028679 256.390778 123.043419 1085.726074 134.036148 891.533569 134.043549 96.271614 214.93663 52.254715 228.076462 182.590805 240.94931 389.562042 END IONS BEGIN IONS TITLE=CCMSLIB00016268463 PEPMASS=399.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulfasalazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1c(O)ccc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1 INCHI=InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25) INCHIAUX=NCEXYHBECQHGNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268463 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268463 SCANS=4559 63.021038 417.276123 66.032532 62.338692 67.039558 2329.113525 76.029106 377.395142 80.011696 41.469215 81.032288 486.550446 91.016525 3576.256348 93.031815 72.349716 93.043816 257.847321 93.998253 71.038788 94.051285 6855.458008 94.059464 141.679199 95.047897 122.863861 95.058922 17.88987 105.044861 117.493729 109.027611 174.718719 119.012077 6695.415039 119.02356 148.28743 121.041031 147.966171 134.021576 106.004509 137.023392 1581.304688 137.028625 25.759418 137.037247 15.400618 139.05397 579.693787 147.019012 1552.106445 154.062866 49.968643 155.060806 95.703529 157.006958 209.120621 157.071106 24.725363 157.077087 458.861694 165.029617 962.890625 167.048172 61.758255 167.060287 102.12252 167.074692 79.491333 168.068069 383.266449 171.056946 61.182312 183.079895 51.246422 185.070312 104.271385 195.043488 37.683849 195.060104 22.622837 196.050003 74.042862 197.073959 56.382992 197.082489 43.453114 211.050705 15.001733 213.065948 1659.109619 223.050339 4206.158203 224.318588 12.351726 225.067764 132.094574 226.056915 24.37706 239.044495 1001.887207 239.053452 43.961483 241.061768 530.020569 241.072189 186.506744 257.054993 97.054909 257.062653 48.063538 287.009918 294.094543 287.080109 161.409912 287.089447 79.207405 287.095001 33.28196 288.102264 44.096832 289.100494 107.631042 289.108704 114.655914 315.088165 517.665527 315.102966 64.269402 317.103058 1592.179077 333.100922 326.51413 334.097168 24.53384 363.051117 87.305077 381.065094 4143.628906 382.08078 18.963865 382.114563 43.808826 383.062683 172.530518 END IONS BEGIN IONS TITLE=CCMSLIB00016268464 PEPMASS=392.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TOQUIZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc2CC3C(CC(NC(=O)n4nc(C)cc4C)CN3C)c3cccc1c23 INCHI=InChI=1S/C23H29N5O/c1-5-27-12-16-10-21-19(18-7-6-8-20(27)22(16)18)11-17(13-26(21)4)24-23(29)28-15(3)9-14(2)25-28/h6-9,12,17,19,21H,5,10-11,13H2,1-4H3,(H,24,29) INCHIAUX=ZSJNNQSQILSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268464 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268464 SCANS=4560 56.046532 175.078613 70.062721 410.433685 73.073822 73.931114 99.054626 646.389221 111.056229 179.38765 125.070412 142.64624 129.071991 113.121666 155.074615 96.070335 167.070358 337.427521 167.086456 112.914124 170.09201 17.022097 182.09584 210.083511 184.112793 1318.588623 184.128433 13.943465 193.086487 162.085327 193.091537 85.310188 195.105286 39.45472 196.111786 397.317047 196.134842 84.010979 197.104538 47.881603 198.124664 185.566422 198.141388 43.443001 220.111542 103.561508 222.126953 1622.825806 225.101089 74.927803 237.101898 63.802776 237.135925 138.938736 251.156677 39.086899 253.17276 130.889984 265.133209 1118.198364 265.154297 46.593159 268.180908 68.316986 296.158478 51.611336 296.175751 5446.241699 END IONS BEGIN IONS TITLE=CCMSLIB00016268465 PEPMASS=356.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HDS 029 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC(=O)Nc1ncc2ncnc(Nc3cc(Cl)c(F)cc3)c2c1 INCHI=InChI=1S/C17H11ClFN5O/c1-2-3-16(25)24-15-7-11-14(8-20-15)21-9-22-17(11)23-10-4-5-13(19)12(18)6-10/h4-9H,1H3,(H,20,24,25)(H,21,22,23) INCHIAUX=DLPSDPPZXRJQOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268465 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268465 SCANS=4561 39.018215 13.879138 67.011795 53.720234 67.015495 641.880371 91.026352 25.225857 93.043373 51.174633 118.039719 63.609955 119.059258 28.26457 144.000153 19.645641 145.051102 16.606514 146.016556 41.213894 146.070572 15.427757 147.11824 10.619921 157.992203 19.371132 159.055573 38.35387 181.003159 22.203722 201.077957 35.182541 272.023743 126.056778 273.031311 195.462769 274.020721 60.839798 278.086823 58.128849 288.042603 59.647602 290.06131 96.009079 291.044617 85.044403 313.055847 12.034779 314.06311 16.385105 316.031891 13.219353 316.039978 230.421585 320.089905 20.619162 320.098297 16.798094 328.074463 25.943871 328.078674 18.35549 338.060516 36.236805 341.047455 49.717781 356.071442 672.148987 358.081818 17.25775 END IONS BEGIN IONS TITLE=CCMSLIB00016268466 PEPMASS=389.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=118384-10-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)oc(Cc2cc4ccccc4cc2)n3)S1 INCHI=InChI=1S/C22H16N2O3S/c25-21-19(28-22(26)24-21)11-14-6-8-18-17(10-14)23-20(27-18)12-13-5-7-15-3-1-2-4-16(15)9-13/h1-10,19H,11-12H2,(H,24,25,26) INCHIAUX=FQCUYGFIIAZMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268466 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268466 SCANS=4562 88.028366 103.068489 89.036812 52.877609 90.045738 266.561401 104.046547 143.446472 106.040276 136.143646 110.009361 16.866907 115.041054 2712.548584 115.054176 210.731812 117.032791 108.52079 117.056465 417.773468 121.010429 431.083252 122.058052 115.665398 132.044052 401.439636 135.025421 384.78598 141.069443 9174.81543 141.077972 88.94828 142.077499 345.103333 142.091599 69.159325 145.051605 25623.441406 145.065765 174.733505 145.660126 16.897095 149.00441 90.85347 150.013412 797.559631 161.047134 369.094635 163.02121 389.05307 183.054794 144.207489 190.03157 2057.577637 201.065674 832.017639 218.023331 68.862579 244.109573 82.647728 260.965363 17.060852 261.032898 9632.354492 262.062164 71.980461 272.108398 986.514282 273.114929 7844.184082 273.156158 62.244862 318.083099 153.413391 318.097717 798.578857 389.095612 9783.09668 389.115906 150.86792 390.526459 23.749033 END IONS BEGIN IONS TITLE=CCMSLIB00016268467 PEPMASS=398.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW311616 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12 INCHI=InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3 INCHIAUX=NDNKNUMSTIMSHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268467 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268467 SCANS=4563 39.018234 484.119202 41.023521 90.232353 41.034286 1631.125977 42.029682 191.136505 43.049442 79.136925 53.035355 5454.22168 55.014881 164.705933 55.051182 688.967285 56.04649 1846.230225 67.015411 317.258453 67.039093 175.948105 67.051765 5461.080566 67.251907 51.412106 68.047005 8104.200195 68.055679 167.50589 69.031158 4251.564453 69.06765 1231.849854 70.062531 1253.402954 71.046684 87.804413 77.035919 72.558388 79.052261 1327.571289 80.047325 1724.394653 80.062111 64.540565 81.055634 360.479645 81.067726 1728.720093 82.026588 30.129578 82.063622 1536.508423 83.047157 545.799866 83.058609 245.901184 83.083542 205.033051 84.042831 5391.98291 84.051819 147.827332 84.066498 528.809204 84.079208 10388.487305 84.090332 225.807007 84.095024 106.861176 84.134903 13.97533 84.517372 20.559288 86.057503 139.498459 86.095863 523.283997 91.052467 656.027649 92.047905 158.405472 93.069221 676.06781 94.063652 1046.00293 95.06012 69.424873 95.083733 549.432495 96.014801 96.352432 96.021744 37.606228 96.043167 52286.917969 96.055092 575.124207 96.097176 50.819122 96.328217 44.014935 96.334381 22.078072 96.634865 26.680159 97.039574 447.441254 97.073685 72.50219 97.740829 49.74641 98.059662 197.235123 99.053146 104.828812 105.05809 129.362976 105.06839 489.457214 106.064072 424.199554 107.08445 1688.692139 108.043861 131.254791 108.079704 877.398743 109.100182 5170.402344 110.02211 99.05555 110.059601 945.256592 110.072571 61.815235 112.111717 77.696693 117.067009 42.429409 118.063492 24.712095 119.073174 67.815475 120.080841 282.865021 121.075218 133.879074 122.059265 416.18042 122.095657 4110.300781 124.074821 343.819794 124.100494 68.380211 124.111481 13871.03418 125.124763 84.399414 133.08699 326.992706 134.059296 77.414459 134.065994 88.961945 134.096283 2623.070312 135.079147 129.30687 135.116196 56.084885 136.075333 135.374191 137.083405 84.558029 148.07547 118.465904 148.110657 134.577179 149.069809 57.284695 150.092316 408.19931 151.085922 333.62735 152.083496 34.167206 152.106934 23224.443359 152.120346 291.645081 153.562256 26.651917 162.128006 100.113472 163.052124 174.338318 164.058167 82.841057 164.143051 644.219238 165.067322 153.333344 166.110458 607.840088 178.08519 342.576691 191.12648 71.259834 192.138885 7028.944336 192.154816 42.993061 207.149796 246.491699 218.11467 230.336349 219.113388 69.097069 219.151825 112.513977 229.060944 112.479973 234.134689 233.034576 235.144135 7892.530762 243.038757 41.047443 243.044907 274.53595 285.125763 717.72583 312.854553 31.671892 313.121857 26823.976562 313.140442 315.699219 313.206909 28.148354 314.539734 21.82399 315.138306 110.418411 320.233185 813.965759 398.209747 1435.307129 398.232849 127.866631 END IONS BEGIN IONS TITLE=CCMSLIB00016268468 PEPMASS=351.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=H3 receptor antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CNC(=O)C1CC(F)(c2cc(F)c(CN3CCCC3)cc2)C1 INCHI=InChI=1S/C20H28F2N2O/c1-14(2)12-23-19(25)16-10-20(22,11-16)17-6-5-15(18(21)9-17)13-24-7-3-4-8-24/h5-6,9,14,16H,3-4,7-8,10-13H2,1-2H3,(H,23,25) INCHIAUX=DJRDLCHHQYHQQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268468 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268468 SCANS=4564 39.01799 360.384247 39.019718 215.583755 41.034115 1142.16394 55.050598 201.977509 57.066776 12101.295898 57.076195 205.63829 58.10437 20.997362 59.026714 94.43338 65.017578 174.613083 68.0476 186.539932 70.062645 3300.7854 71.158371 17.728018 72.0793 463.347565 83.026985 170.458405 84.078552 81.931938 86.094353 178.138611 91.052902 202.684021 100.075226 57.257374 109.044212 120.011955 115.0532 1282.501953 122.05201 70.75383 125.038445 10.871174 127.034996 413.311584 128.061661 1657.003296 133.04425 1658.307861 135.060059 174.240479 141.06955 7889.144531 141.079102 226.797241 141.087936 75.43367 145.044769 412.029358 145.058853 70.587341 146.036392 37.855896 146.043228 119.7584 146.052078 19308.052734 146.064148 135.412582 146.073196 70.859726 151.034012 90.869919 152.043365 82.633194 153.050339 8254.107422 153.06395 60.557003 153.772568 22.876486 156.079559 159.991669 157.065216 206.354721 159.060089 2219.325684 160.959656 21.54722 161.05986 113.412636 161.076111 31560.689453 161.092239 197.376785 162.070007 68.142532 162.194061 18.015162 162.334671 11.573729 164.044647 237.127747 164.272552 25.258854 169.074951 138.187057 173.051025 141.698456 179.066742 679.058167 181.08252 3614.297852 181.098419 82.349258 184.075623 1962.234497 187.056 517.849915 189.072205 109.465088 204.079987 42.391888 224.123138 201.903656 232.152908 39.298534 240.138596 782.081177 260.144836 2223.524658 280.066833 20.45944 280.150604 1484.423096 351.224457 3634.289062 352.329407 16.576914 END IONS BEGIN IONS TITLE=CCMSLIB00016268469 PEPMASS=397.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KDU731 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)c1cc2c(-c3ccc(C(N)=O)cc3)cnn2cc1)c1ncc(C#N)cc1 INCHI=InChI=1S/C22H16N6O2/c1-27(20-7-2-14(11-23)12-25-20)22(30)17-8-9-28-19(10-17)18(13-26-28)15-3-5-16(6-4-15)21(24)29/h2-10,12-13H,1H3,(H2,24,29) INCHIAUX=YTIYJNWWLQSAAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268469 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268469 SCANS=4565 44.009182 524.796631 78.032173 70.938782 103.028564 139.507843 105.044395 102.564507 106.051674 1313.736328 121.039627 94.804848 132.053909 267.206757 139.053879 235.161331 160.050339 168.301956 165.056458 170.113052 166.064651 2136.945557 166.075485 119.564308 182.077194 37.255474 184.075775 25.115072 191.061111 273.816681 192.068375 588.677612 192.09407 81.046112 220.062622 429.730621 236.082352 3009.876221 237.078018 81.984612 246.067719 67.437187 247.097122 45.377434 264.076843 5364.353516 264.085632 66.963066 264.095459 23.719343 277.108246 309.119873 295.094635 33.201828 297.115112 28.658125 324.125671 711.749756 352.119873 717.933472 380.114685 5178.788086 380.13623 138.090424 398.126038 68.699783 END IONS BEGIN IONS TITLE=CCMSLIB00016268470 PEPMASS=416.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tenalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1 INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29) INCHIAUX=HDXDQPRPFRKGKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268470 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268470 SCANS=4566 55.015507 38.549034 65.036018 132.636078 67.027077 12.156796 77.036659 55.772129 92.024269 110.463989 94.038696 276.762238 104.024467 123.946327 107.050407 105.308029 109.044151 50.701347 109.051079 129.807098 119.034508 3591.645752 119.046791 50.896111 120.030197 78.045265 121.028076 899.035034 121.049416 14.580137 129.069382 54.117985 133.028534 29.535694 133.044128 37.418446 135.051971 82.975563 135.065628 27.425314 136.045761 40.523186 136.061325 18217.654297 136.06987 56.833908 136.074142 203.078751 137.046906 79.483963 137.057373 117.607864 145.065048 33.402336 146.05275 189.28801 147.061401 280.356476 148.072006 61.334312 149.081818 24.645943 157.066116 53.608776 159.06012 140.348862 162.040649 44.978981 163.057861 20.206596 173.039093 42.262707 174.07695 138.499313 175.024475 55.430977 176.089035 92.841782 176.093658 286.188507 177.072006 119.702484 186.077164 28.089928 187.085709 60.535259 188.063812 87.314545 189.100845 96.934425 190.076019 56.4627 196.062469 109.687645 196.072098 166.05571 199.055466 50.931316 204.059128 21.455057 205.061325 17.177174 205.097977 12.443084 209.076813 28.982586 210.08284 46.949463 220.067505 42.731697 223.057617 127.114693 225.10936 66.030579 227.050446 48.571701 233.098877 67.874626 235.091873 40.123508 236.096725 47.686981 240.087494 27.842958 242.084091 118.239441 252.043991 67.157394 252.05835 8389.963867 252.074326 97.678337 253.040924 15.464465 253.093887 31.890203 253.103348 447.348114 261.091034 75.924355 262.088898 22.371969 262.10022 55.8437 263.08606 222.413956 263.106262 13.82647 264.097809 32.954773 266.073151 44.407192 267.083496 17.780098 279.105011 27.820812 280.099213 58.939232 280.111877 52.127674 280.120331 20.181862 281.080139 61.561455 281.097015 12793.026367 281.109589 28.568766 281.116364 106.109444 281.126282 35.762665 281.176392 27.819843 282.049133 10.939646 282.127991 28.632679 282.461517 13.73008 283.111877 56.089882 283.514832 16.951469 294.114166 25.793388 295.123169 68.441566 296.130371 62.965279 322.112091 31.652176 383.116608 32.043571 387.108978 183.826279 387.116028 100.870483 396.146423 31.084152 398.141663 1196.106079 416.125916 15.564908 416.152222 3650.817139 416.177704 70.251038 417.177368 32.391884 END IONS BEGIN IONS TITLE=CCMSLIB00016268471 PEPMASS=541.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACT-335827 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1 INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34) INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268471 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268471 SCANS=4567 80.046082 131.960892 114.043633 28.203274 156.076675 14.463425 199.093613 33.636856 199.097366 180.487442 541.260071 12.006018 541.272095 181.305191 END IONS BEGIN IONS TITLE=CCMSLIB00016268472 PEPMASS=519.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACT-335827 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1 INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34) INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268472 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268472 SCANS=4568 43.050117 77.69928 58.062103 1595.712524 58.069996 96.346382 60.078815 39.636055 72.07869 1895.283447 75.042412 52.070312 77.039078 104.996407 79.052315 365.437317 91.052811 1483.684082 93.070213 79.272194 103.052193 88.290329 105.032639 92.721687 105.068466 245.032837 106.064178 15735.910156 106.074738 105.627678 107.048355 698.502075 107.060692 40.07238 109.025986 43.487038 109.06427 163.726013 115.053764 257.96521 117.067139 142.943237 118.043121 73.369537 118.064201 571.935669 119.049171 61.427948 120.081245 135.068848 121.063049 220.710129 122.035492 49.820919 124.05114 328.413269 127.053169 54.504353 128.06279 95.118637 129.068848 672.790833 130.06543 114.225479 131.04892 86.428932 131.084976 159.46965 132.056656 42.539318 132.080429 711.757629 133.062851 221.873199 134.059738 390.288574 134.071274 93.008492 135.044159 126.511795 135.07811 150.004715 136.051239 1026.507446 139.075211 364.783752 143.048279 256.760986 144.047501 44.584663 145.06456 505.293304 146.059799 738.441101 147.982605 41.031452 148.074448 135.174759 148.111679 15375.893555 148.120972 92.56926 148.127975 66.929749 150.067932 188.684067 151.065002 101.737335 151.074982 17510.666016 151.082764 94.587135 151.089371 152.056534 157.064041 101.562424 157.077118 49.870834 158.054306 57.013962 158.072296 3770.576416 159.043808 265.71347 160.088303 64.106926 161.044998 91.028419 161.083282 9787.768555 162.062378 86.362488 163.075821 138.893967 164.070847 398.131042 164.08316 347.451172 165.090729 3141.601562 165.106796 91.735039 174.067368 2721.282227 174.093124 63.550354 175.067947 109.644424 176.084427 171.576111 176.098221 64.07518 176.107056 1114.42749 177.079224 279.546265 177.090881 508.047699 179.094604 1934.472656 188.082382 301.874664 189.091003 12508.420898 189.109467 108.427185 190.086792 870.452698 191.107574 229.599045 192.091782 114.224182 192.102081 15872.199219 192.11676 72.869736 201.089035 72.224747 205.108673 64.467148 205.133789 2687.322021 227.106689 317.022858 240.113068 85.10627 241.1241 358.64035 246.104675 56.493633 250.094971 46.475285 252.113373 50.848473 253.117386 93.434067 253.12471 318.845184 255.134247 76.537201 264.114899 137.130463 265.13205 39.868847 267.137665 38.846035 277.123138 107.472656 279.103973 58.373291 279.136749 132.93364 280.108002 131.994614 281.118774 236.634766 281.141663 1616.938843 283.098602 66.946747 294.124847 80.107895 295.133118 682.857971 296.140533 1896.113892 297.112518 49.679787 298.118439 42.781815 299.131989 120.931946 299.167297 49.750011 300.133514 263.529968 301.181061 48.642979 305.116089 49.658627 311.127319 124.997849 312.13678 615.459106 314.151337 977.549438 315.14389 75.304565 322.145325 97.552414 324.130463 77.067436 325.137299 84.119835 325.147888 137.055313 326.151459 2459.963867 327.159393 8025.100098 327.171997 186.422501 329.175873 373.06781 341.162415 87.807404 342.172913 388.320587 343.177734 4839.64209 343.197937 43.514248 343.211548 73.949821 344.197479 58.012413 354.168243 69.332001 367.201782 3116.100098 384.176147 64.325455 386.233459 39.654179 415.191315 168.494354 432.187225 40.696838 432.21756 6621.722656 434.234802 567.867371 460.204529 56.413555 460.211517 413.749603 519.286194 1220.810303 520.286804 38.116203 END IONS BEGIN IONS TITLE=CCMSLIB00016268473 PEPMASS=415.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160675 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1ccc(S(=O)(=O)N2CC3(CC2C(=O)NO)OCCCO3)cc1 INCHI=InChI=1S/C18H26N2O7S/c1-2-3-9-25-14-5-7-15(8-6-14)28(23,24)20-13-18(26-10-4-11-27-18)12-16(20)17(21)19-22/h5-8,16,22H,2-4,9-13H2,1H3,(H,19,21) INCHIAUX=AZQXPXKBXIHNME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268473 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268473 SCANS=4569 41.037971 14.015464 57.066517 201.153061 59.045994 78.47303 65.036018 293.831696 84.042564 812.95105 93.032417 487.176819 109.027573 462.707581 121.038887 168.032364 125.03302 128.819916 127.04966 37.622219 141.003845 149.317719 142.085464 678.098755 143.046509 159.777542 156.99559 267.076202 168.064224 180.710785 177.100372 47.685749 202.097229 292.750702 213.058151 709.272827 354.136566 337.53772 END IONS BEGIN IONS TITLE=CCMSLIB00016268474 PEPMASS=451.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8913338 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)OC)cc2 INCHI=InChI=1S/C28H26N4O2/c1-5-25-31-26-17(2)14-18(3)29-27(26)32(25)16-19-10-12-23-20(15-19)11-13-24(30-23)21-8-6-7-9-22(21)28(33)34-4/h6-15H,5,16H2,1-4H3 INCHIAUX=IZEWUSNTPBIRCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268474 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268474 SCANS=4570 92.048149 39.142471 216.084106 34.753937 217.087524 387.828766 244.074646 53.222126 244.96521 32.413948 245.072647 68.077065 245.083359 24188.875 245.100845 101.982414 245.107468 44.241863 245.136215 21.943888 246.000641 12.601948 246.063736 28.390047 246.100998 98.916191 276.102142 15286.882812 276.120941 132.475021 277.117493 96.901535 277.351349 15.807286 277.552795 10.075819 278.119934 33.285126 419.158478 31.008631 419.18158 495.957794 419.188019 400.424744 451.199127 69.214417 451.216431 77.065887 452.21402 56.716675 END IONS BEGIN IONS TITLE=CCMSLIB00016268476 PEPMASS=461.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apremilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1 INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25) INCHIAUX=IMOZEMNVLZVGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268476 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268476 SCANS=4572 43.013908 106.944183 51.019924 52.988861 77.036079 49.355354 79.052254 41.515884 91.053329 54.905407 93.06842 98.930344 103.052429 38.976536 105.044022 21.500069 105.128937 31.246897 107.04818 264.780182 119.033875 32.986256 121.063789 125.105476 135.04361 4526.930664 135.055664 99.374329 145.039139 116.665047 149.058502 98.612007 150.067093 8284.780273 150.084015 119.560471 160.063416 44.34911 163.050873 487.545898 163.076202 66.816261 173.035019 70.290878 178.049667 13.803277 178.098694 14330.370117 178.106903 83.778671 178.114014 73.40741 178.122726 24.157967 178.221191 18.788717 178.949478 13.276768 188.058578 395.993195 189.06041 45.849815 203.082886 13.402069 205.059525 22.894161 213.067413 37.120628 229.055145 50.544247 257.082336 128.826813 267.042786 575.007202 268.041565 13.811779 END IONS BEGIN IONS TITLE=CCMSLIB00016268477 PEPMASS=376.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163378 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(F)cc(C(CCNCC2CCCCC2)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C24H38FNO/c1-18-9-10-20(15-23(18)25)22(21-12-14-27-24(2,3)16-21)11-13-26-17-19-7-5-4-6-8-19/h9-10,15,19,21-22,26H,4-8,11-14,16-17H2,1-3H3 INCHIAUX=MWWRVAIHHJORAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268477 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268477 SCANS=4573 39.018105 210.906158 41.034145 440.32309 43.049755 158.142426 44.04533 1834.240845 51.019722 105.91758 53.035244 180.921112 55.042171 54.458206 55.050945 11767.989258 55.058655 110.721092 55.063606 39.905956 57.066883 165.894012 59.046001 122.39994 67.051826 1044.593262 69.067734 2124.122314 69.076149 55.321098 77.035744 248.062683 79.052002 451.408142 81.068336 714.965271 81.075203 51.829887 83.047554 37.261829 83.083702 461.391479 91.052605 268.849091 93.068199 525.645691 95.084244 1383.629028 95.092804 46.217354 97.041725 23.847736 97.064171 77.51445 97.099976 2359.249512 97.113419 13.569605 103.053268 245.220261 105.070465 31.075502 107.08445 332.611664 109.043655 537.014465 109.100487 1450.159668 111.059357 165.958328 113.093307 88.693489 114.126579 1142.863037 114.13353 46.959385 115.054245 296.152954 117.068848 416.211975 118.075798 31.016739 121.100525 147.951035 123.043633 35.958996 123.059906 13654.842773 123.070671 149.10112 123.077904 18.288414 124.112656 41.785759 124.283829 11.077928 126.127441 2099.22998 126.137802 63.954014 128.060349 97.489784 129.066559 41.025578 129.069946 52.745567 133.043488 70.187241 134.052719 195.448105 135.059341 497.905823 135.117264 292.772797 137.040329 100.04847 137.075745 2571.449463 137.257843 16.229654 139.055603 55.849041 140.142319 238.367157 146.050873 322.744415 147.060898 494.48053 149.046143 44.409901 149.075546 3604.516846 151.09079 710.179993 153.127075 183.869843 159.059097 63.224335 160.068253 448.052612 161.064468 47.932617 161.075714 2210.858643 163.083176 21.387665 163.09137 1409.294678 163.196991 13.026694 164.052139 28.448523 165.107483 64.398247 173.074615 45.662998 174.083145 373.47934 175.092026 1645.977051 177.10701 703.469482 177.12793 17.674635 180.118759 793.944336 188.100525 130.529785 189.10788 2596.039795 192.126587 59.365795 201.108383 45.671837 203.123337 838.959045 216.13266 60.910595 217.138626 1004.303223 219.153763 105.736053 235.150864 40.683453 245.169449 531.033447 263.187012 44.162174 263.197937 95.2258 280.207031 524.448059 320.240326 110.457565 346.292389 25.878347 358.282318 22.670273 358.290924 200.266418 376.200165 42.122272 376.300995 20435.378906 376.324921 140.813644 376.513794 13.948627 377.472321 21.058868 377.506531 12.419917 377.678864 18.927511 378.1185 17.655706 379.13147 10.690817 END IONS BEGIN IONS TITLE=CCMSLIB00016268478 PEPMASS=376.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PDE4 inhibitor intermediate 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1 INCHI=InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3 INCHIAUX=YTFBNFMILWHYAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268478 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268478 SCANS=4574 79.053169 203.07164 108.058563 79.100296 119.047951 1086.997925 149.060776 562.351624 151.075302 3308.626221 203.106003 641.019104 END IONS BEGIN IONS TITLE=CCMSLIB00016268479 PEPMASS=406.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VGZ6BSQ5DR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1 INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24) INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268479 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268479 SCANS=4575 39.01873 223.426941 41.034035 470.341003 42.02985 1170.633667 51.019691 86.557579 53.035236 1763.775879 54.030697 102.869987 55.014763 507.41629 55.050827 71.853539 56.046379 325.030975 57.066978 608.604065 58.062107 700.382385 65.035614 604.648682 67.03994 76.796951 67.052025 1291.56543 68.023331 262.32901 68.047523 149.32634 69.031052 105.812904 69.066422 57.876499 77.036789 831.574768 78.031113 579.889404 79.017029 92.415115 79.052391 609.417786 80.047874 1062.954224 81.032005 526.989136 81.068535 2934.716553 81.073776 55.222683 82.058319 84.182297 82.06356 4448.106934 82.993538 110.291328 83.047516 331.205414 91.052719 7640.00293 92.048233 3163.056396 93.032074 80.224403 93.06765 721.078308 94.063614 5821.016602 95.048363 373.537506 95.072891 61.43129 97.051003 94.284813 105.054367 69.541702 105.069031 149.655411 106.064377 2175.216309 107.037941 135.462891 107.072021 7018.222656 107.080093 112.948784 108.043022 365.893341 108.069206 121.639961 108.07962 416.955292 109.051872 129.300629 109.063644 1547.287231 109.086716 68.810448 110.004349 348.016418 110.058731 1899.200684 116.04911 868.571472 117.056419 3737.246094 118.042122 49.936264 118.064438 13104.727539 118.075661 200.04776 119.035294 713.990356 119.049095 302.47937 120.043587 28915.759766 120.056351 595.107849 120.07991 445.53006 121.075333 36.754471 121.086914 123.905373 121.097382 53.137783 121.940559 84.193558 122.045883 220.458832 122.059654 113842.492188 122.072487 3429.408936 122.0961 4817.250977 122.37999 235.969803 122.387192 233.033203 122.842278 49.730755 123.036232 57.690113 123.071831 43.121784 123.138557 37.044529 124.075668 365.588562 132.081482 171.983673 133.074081 275.399139 134.059402 3620.375244 135.054459 190.263611 135.067169 21470.539062 135.081665 158.850128 135.087891 82.000443 135.095413 43.634037 136.063705 424.77713 137.077866 146.032883 138.054199 183.595581 140.071289 117.409073 147.054077 196.004333 148.074707 966.806396 149.069336 511.131042 149.934448 71.333672 150.034775 39.817444 150.060867 42.450222 150.069244 62.005367 150.078751 570.394592 150.091476 115035.671875 150.106064 1437.755981 150.137909 38.348919 150.217148 48.962769 150.445892 94.178932 150.453827 69.099289 150.681213 42.16254 150.874496 37.813656 150.941116 54.612785 152.068619 56.829163 165.102112 11743.742188 165.995239 4377.972656 166.003403 223.653717 166.016342 183.247742 166.11554 58.971798 167.117111 557.661072 167.990173 180.754288 193.09581 69.725479 239.082855 99.911324 240.068497 2718.556641 252.11853 96.518028 256.105499 280.677734 257.113037 78.104446 270.127563 103.746033 END IONS BEGIN IONS TITLE=CCMSLIB00016268480 PEPMASS=428.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VGZ6BSQ5DR [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1 INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24) INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268480 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268480 SCANS=4576 79.038696 82.819572 81.06778 195.841965 122.060356 295.77655 123.08007 156.189331 150.091751 342.005157 187.083649 187.355988 292.105957 314.464722 428.160431 412.178558 429.319855 52.499577 END IONS BEGIN IONS TITLE=CCMSLIB00016268481 PEPMASS=325.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL168972 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2 INCHI=InChI=1S/C19H24N4O/c1-2-7-17-15(4-1)5-3-6-16-14-18(21-22-19(16)17)20-8-9-23-10-12-24-13-11-23/h1-2,4,7,14H,3,5-6,8-13H2,(H,20,21) INCHIAUX=RUTYAHFAKWVMNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268481 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268481 SCANS=4577 41.038902 143.056412 42.034233 768.338806 44.050266 1212.866089 45.034145 326.14325 53.038948 98.016144 55.05719 86.340775 67.054794 92.468758 70.065407 4137.710449 71.060356 634.817078 80.050041 385.286957 81.045792 161.602203 81.056595 61.945362 82.053879 98.680367 82.065735 103.90432 84.080261 1044.412964 86.095947 283.455322 91.054825 394.016541 91.059471 109.871376 93.056038 83.197861 94.066475 305.680542 95.060791 194.966049 97.074844 151.807709 100.076874 119.53978 103.051338 180.92041 104.050858 152.026535 107.060509 326.85437 108.069267 440.954132 109.076561 977.346375 114.091125 10696.269531 115.054115 474.528534 116.050163 543.483154 117.073929 81.051903 121.076225 938.070862 122.071762 89.330101 129.070007 469.987183 130.065567 1203.074585 140.047394 134.134338 141.068939 404.466156 153.06665 47.353237 154.06459 326.369385 155.060364 113.113937 155.071747 258.412506 156.080338 76.030235 168.070526 119.900742 168.081467 1855.936157 169.073425 138.368835 180.062302 110.395409 181.080444 95.782257 181.087311 93.427567 182.068604 31.96258 182.09404 80.777496 183.102142 101.731003 195.091827 753.19873 197.106979 68.040878 222.101913 214.044678 223.100174 105.664497 223.109879 238.946457 238.047165 85.211006 238.058472 67.679916 238.110001 122.17897 238.134888 82039.414062 238.153549 1108.150635 238.344498 21.935419 238.9823 42.697464 239.049011 55.412445 239.553543 29.726103 239.614029 30.891842 239.864807 19.162796 325.203461 1255.570068 END IONS BEGIN IONS TITLE=CCMSLIB00016268482 PEPMASS=484.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TDP-4815 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(OCC2(CON=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 INCHI=InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23) INCHIAUX=FXPLUZROHGTSCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268482 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268482 SCANS=4578 41.090229 24.0 58.040703 1358.0 58.045811 244.0 60.054504 105.0 70.065178 122.0 70.075699 26.0 76.050087 426.0 78.044662 83.0 81.033058 217.0 95.059837 94.0 100.076569 91.0 107.049057 39.0 109.03418 96.0 142.097214 763.0 163.643646 49.0 218.973022 60.0 218.980728 168.0 220.966995 104.0 484.290466 90.0 1056.505371 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268483 PEPMASS=319.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fenofibric acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O INCHI=InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21) INCHIAUX=MQOBSOSZFYZQOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268483 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268483 SCANS=4579 65.039009 334.824463 75.024727 37.332108 93.033539 314.106598 110.999962 1081.826172 111.010445 29.14846 111.04277 78.839981 121.028481 1732.797607 121.039474 284.137726 129.008148 200.474899 138.994583 2979.239014 139.005859 427.359436 140.991486 118.370964 233.036591 1441.270264 END IONS BEGIN IONS TITLE=CCMSLIB00016268484 PEPMASS=418.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Temafloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3c2)CCN1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-9-26(5-4-25-11)19-8-18-13(7-16(19)24)20(28)14(21(29)30)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10-11,25H,4-5,9H2,1H3,(H,29,30) INCHIAUX=QKDHBVNJCZBTMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268484 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268484 SCANS=4580 317.088013 511.018433 331.105957 2700.005615 374.146637 413.99057 END IONS BEGIN IONS TITLE=CCMSLIB00016268485 PEPMASS=385.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3366650 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(NC(=O)c2ccc(C(=O)O)cc2)cc(NC(=O)CC)cc1 INCHI=InChI=1S/C20H20N2O6/c1-3-17(23)21-14-9-10-15(20(27)28-4-2)16(11-14)22-18(24)12-5-7-13(8-6-12)19(25)26/h5-11H,3-4H2,1-2H3,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=BUBVVEAEAWHBBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268485 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268485 SCANS=4581 57.03363 104.084312 65.038651 2200.857178 80.049011 16.532558 93.033356 460.634003 103.017967 206.556366 121.028618 1644.456909 135.057236 94.575264 136.038055 457.059998 139.039047 448.792389 149.023376 6601.942383 149.035156 1009.798218 149.046722 23.216888 161.034882 609.577576 217.05954 37.267406 239.086243 51.574493 283.071899 3005.265137 284.052917 302.305756 329.113007 124.724609 339.097137 3789.674805 340.140564 43.833717 END IONS BEGIN IONS TITLE=CCMSLIB00016268486 PEPMASS=439.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2018780 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)NN INCHI=InChI=1S/C23H36N4O3/c1-23(2,22(30)26-24)25-20(28)18-14-17-12-8-3-4-9-13-19(17)27(21(18)29)15-16-10-6-5-7-11-16/h14,16H,3-13,15,24H2,1-2H3,(H,25,28)(H,26,30) INCHIAUX=QQNHWLNCYYWVAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268486 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268486 SCANS=4582 204.101135 89.787392 300.196411 73.690269 339.201355 93.897064 379.221497 74.63868 379.237701 288.981018 421.258636 106.804756 439.267731 855.550659 END IONS BEGIN IONS TITLE=CCMSLIB00016268487 PEPMASS=417.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2018780 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)NN INCHI=InChI=1S/C23H36N4O3/c1-23(2,22(30)26-24)25-20(28)18-14-17-12-8-3-4-9-13-19(17)27(21(18)29)15-16-10-6-5-7-11-16/h14,16H,3-13,15,24H2,1-2H3,(H,25,28)(H,26,30) INCHIAUX=QQNHWLNCYYWVAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268487 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268487 SCANS=4583 55.055305 470.562836 69.07016 132.556396 81.070007 145.648254 97.099869 305.191772 204.102127 3260.340576 205.111572 71.305222 300.163147 18.095198 300.177155 103.842957 300.195831 14750.625 300.216064 77.73468 304.176483 78.94854 318.206146 165.96524 357.253662 1390.237427 385.253937 49.553604 399.274567 278.700409 END IONS BEGIN IONS TITLE=CCMSLIB00016268488 PEPMASS=391.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=82239-77-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1 INCHI=InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26) INCHIAUX=FILYHFFLMZBUSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268488 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268488 SCANS=4584 65.038498 1196.63501 91.009468 64.999748 91.039452 27.46508 91.054199 40270.855469 91.065552 540.929993 91.331451 19.289658 91.339233 32.560329 91.478043 12.55313 91.686226 20.85618 91.723572 12.568417 91.775368 27.941538 92.050583 377.407684 92.258354 31.106842 109.064552 3048.241211 110.058716 66.075424 119.049286 81573.328125 119.061615 3945.624023 119.069687 16.51893 119.152534 39.55658 119.373909 42.853058 119.502968 16.198778 119.664413 16.947287 119.708084 34.143082 119.885933 22.792204 120.044609 751.365906 120.154129 16.59973 120.163231 34.824688 121.169785 34.390995 183.104599 110.450989 195.104401 48.021851 197.082336 44.539021 212.106873 2630.499023 299.103699 232.179688 349.15451 76.433075 END IONS BEGIN IONS TITLE=CCMSLIB00016268489 PEPMASS=413.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=82239-77-8 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1 INCHI=InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26) INCHIAUX=FILYHFFLMZBUSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268489 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268489 SCANS=4585 413.142761 46.025841 414.151337 157.417801 415.306946 149.108688 END IONS BEGIN IONS TITLE=CCMSLIB00016268490 PEPMASS=370.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACTISOMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12 INCHI=InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3 INCHIAUX=QAHRRCMLXFLZTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268490 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268490 SCANS=4586 42.026791 52.761509 55.050526 186.460541 56.046219 690.312805 65.035439 71.737404 67.05175 61.15464 70.026093 66.027267 72.065865 56.780354 72.078514 76.738335 82.027489 80.892395 84.052216 35.195599 84.07312 24.73472 84.07888 21426.310547 84.085152 48.68166 84.090431 140.936905 90.044373 69.660454 91.052795 212.527191 103.052979 144.124191 105.032471 41.54623 115.052711 512.907227 115.9533 35.609631 117.056572 153.153564 117.069244 1178.805176 125.106743 59.74509 127.053749 573.958557 127.060921 44.7099 128.04866 57.134224 128.061295 1536.35498 129.069946 109.96611 130.064545 902.646667 131.048325 65.485008 131.085236 337.916718 137.105927 239.171967 141.069916 747.448975 142.082581 48.585632 143.07251 2002.706055 143.085617 1177.691895 144.057007 46.936668 145.064453 543.731079 146.059662 102.062355 153.057693 151.907684 154.062027 104.210304 155.058228 14.869103 156.080627 142.863876 158.059845 179.084152 158.095963 5745.172852 159.080856 292.619812 159.115204 12.692116 167.073441 491.90979 168.08078 5648.087891 168.0905 103.401344 169.062592 70.163948 171.068451 191.316177 186.050735 46.132332 186.062836 53.444954 186.073547 35.522873 186.091354 25866.755859 186.10704 172.337433 186.48877 13.101726 186.763107 16.755692 186.841461 44.995541 187.085434 148.113495 187.217438 15.286551 187.849915 20.710924 188.068878 19.782656 188.130127 10.706566 204.138428 526.581177 228.138504 682.029846 244.169846 528.702637 246.186615 135.370041 269.164825 31168.464844 269.185516 199.691025 269.200989 16.009794 270.271088 10.855798 270.328552 20.815889 270.348907 39.17178 270.612427 32.476765 271.487152 10.349588 287.215851 53.912903 370.284393 918.386108 END IONS BEGIN IONS TITLE=CCMSLIB00016268491 PEPMASS=465.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ici 204448 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)Cc1cc(Cl)c(Cl)cc1)C(CN1CCCC1)c1cc(OCC(=O)O)ccc1 INCHI=InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30) INCHIAUX=JKYJSFISYHSNOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268491 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268491 SCANS=4587 42.028839 393.359161 44.043854 174.096176 65.036537 103.066582 70.062828 629.4552 77.036041 323.80838 79.051689 210.778351 91.052803 865.591614 96.07917 447.242737 101.037987 384.747742 103.053032 757.99408 105.07074 276.081451 108.055786 529.39386 117.056358 161.584213 118.041862 413.120972 119.048279 2217.757568 120.079147 200.505829 121.0644 1441.087769 122.998177 70.259453 125.013794 74.565742 129.04393 174.757278 131.049301 1244.210815 132.080353 216.986893 132.098648 68.452942 133.065155 474.857849 133.087097 308.599915 144.079483 107.189224 147.06781 489.953674 149.057938 98.692963 149.083374 2781.283203 158.975708 11064.671875 158.992661 79.890312 160.075241 540.804016 160.111603 440.060211 160.973114 3383.038086 162.090775 1939.649292 176.066788 48.615528 177.049255 97.978416 177.056747 525.150574 180.10202 130.026016 188.105179 72.08931 189.115311 875.873901 190.08548 315.158142 200.003174 521.602051 208.06694 60.686092 208.096802 22898.994141 208.109207 74.24128 218.012024 357.778534 248.128021 5518.394531 249.373306 14.533763 335.024597 51.331303 335.042297 146.503128 335.049866 63.546776 366.063721 45.267216 368.063354 150.295609 394.060699 28055.273438 394.080841 65.633492 395.080902 74.976593 395.730865 42.060047 395.871521 21.931858 396.058136 9067.838867 END IONS BEGIN IONS TITLE=CCMSLIB00016268492 PEPMASS=482.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=515141-51-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1 INCHI=InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3 INCHIAUX=MWULMTACIBZPGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268492 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268492 SCANS=4588 41.032658 96.777321 42.028465 469.135864 42.031742 59.440502 42.843662 48.951191 43.036259 698.286377 43.049793 67.386658 55.050247 2093.523682 56.045559 6603.949219 56.052006 111.86937 57.04303 112.906853 57.068569 70.018532 58.060673 140.618591 65.035881 50.037361 68.046768 74.098137 69.066788 1406.182007 70.043587 32.12355 70.062294 14031.78125 70.072578 152.201569 71.079071 104.123428 72.078224 285.63382 77.036072 93.819244 80.055794 25.268951 82.063164 78.388901 84.078712 6772.076172 84.088715 144.656204 93.033478 60.192585 93.068565 84.95327 96.079544 780.644043 96.08622 56.718273 98.095146 25801.617188 98.103043 313.66568 98.107925 82.601662 98.179703 22.420341 98.662674 17.406769 99.074425 22.858631 99.092247 57.188591 99.30378 12.892582 99.459938 18.570639 111.044907 49.952778 121.064407 211.741013 139.038086 206.2444 149.015305 59.893757 149.058975 199.876175 219.998383 64.712173 244.994827 102.095665 351.038116 39.393356 355.029297 290.854492 382.019653 64.470139 382.052094 43.063499 383.023926 747.303772 385.024139 167.009766 385.0383 159.143372 387.037567 81.049812 396.035217 113.284233 411.056641 1016.977356 412.044983 44.048016 450.111359 53.957508 452.119568 160.759232 454.118347 38.394379 480.11673 208.661438 482.130127 7794.318359 483.156403 82.562508 484.130035 305.17453 END IONS BEGIN IONS TITLE=CCMSLIB00016268493 PEPMASS=480.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Antibacterial compound 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C22H30FN5O6/c1-15(29)24-11-17-12-28(22(32)34-17)16-4-5-19(18(23)10-16)26-6-8-27(9-7-26)20(30)14-33-21(31)13-25(2)3/h4-5,10,17H,6-9,11-14H2,1-3H3,(H,24,29) INCHIAUX=QCJUVAWBUTUUML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268493 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268493 SCANS=4589 42.027809 1506.739014 56.044491 208.499527 58.061474 92291.796875 58.070713 2150.692627 58.608116 14.717278 58.703522 19.785603 71.033951 287.479553 86.058327 1191.254272 263.141144 60.45665 280.113953 72.565544 293.139648 101.137047 334.146545 287.037079 335.143738 19.798496 335.151794 815.554932 337.166107 195.647003 349.170349 54.737942 353.161316 113.936958 377.160309 512.510742 395.173706 1329.731689 480.225952 6607.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016268495 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gatifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CCNC(C)C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) INCHIAUX=XUBOMFCQGDBHNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268495 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268495 SCANS=4591 39.016487 199.991898 41.032608 372.793304 42.028088 1009.122498 44.044315 2570.87793 55.050732 223.600891 58.061684 862.580505 67.0513 147.483383 70.062378 1261.388794 72.078728 215.413177 84.078972 791.11853 115.050934 153.489716 136.042542 105.638504 148.055435 174.481506 150.034866 695.702454 155.066406 67.032562 156.06871 149.158554 160.056656 184.432632 163.042908 1320.557007 163.066696 220.503464 165.018784 83.660751 171.057938 187.330093 173.059677 42.794426 173.074539 57.539051 174.070511 202.803177 176.050644 258.165955 178.030075 513.40863 178.052292 1010.151184 179.037949 2477.173096 183.069351 80.721169 187.05043 165.37854 187.065598 216.140701 189.058304 292.804962 190.054184 247.965317 191.03569 353.144928 191.061554 774.64447 191.073914 168.086182 192.045837 2674.442383 193.040726 987.413513 198.077393 172.765091 199.052414 172.18988 201.065353 72.157028 202.067108 777.849304 203.03624 245.267838 203.062592 643.046509 204.033295 481.947418 204.045853 577.610657 204.084167 467.542267 205.040833 1607.302734 205.077423 1113.45813 206.06134 222.438095 207.056305 1132.30957 207.068726 362.202148 213.065033 352.500183 215.061478 725.038818 216.045456 117.306046 216.081451 161.832886 217.077423 1253.489624 218.059158 800.574402 218.096008 99.76712 219.056366 6904.21582 219.06987 1136.540894 220.028427 61.998695 222.078278 322.968048 225.101868 76.517921 228.088531 149.048874 229.078476 424.095276 230.060043 364.933319 231.055603 1137.389648 231.091919 1141.21106 232.075668 1289.057251 233.072495 3059.373047 233.084564 1285.883911 233.108261 501.914642 235.087967 2442.324463 236.083923 106.564407 238.111282 101.168205 240.115479 191.606293 242.076355 29.655937 242.087112 81.836395 243.057495 56.127312 243.093704 692.842773 244.066223 198.991989 245.036789 269.148315 245.072525 5817.875488 245.108505 2285.683838 246.09314 115.467033 247.052887 203.235352 247.087204 2248.419922 247.102386 217.878708 253.09845 56.088669 254.103394 270.861572 256.103119 137.195816 256.110565 210.59935 257.109406 614.836487 258.057617 105.143265 258.075745 229.197067 259.063599 184.577454 259.087769 3938.97583 259.111938 167.488693 259.124695 184.317291 261.066345 321.094818 261.09079 165.535553 261.103821 15683.176758 261.123627 140.402283 261.14209 54.207001 271.086212 162.375137 271.121643 153.834503 271.128845 228.016022 273.070923 133.378067 273.100464 63.629749 273.106384 289.058105 274.111908 5351.28125 274.134003 90.025368 276.125702 344.663879 277.076141 82.974411 280.145203 195.320343 284.132294 98.984772 286.071533 56.833183 287.086578 111.347527 287.120361 501.031433 289.088379 69.550125 289.099731 133.633972 289.135529 11418.009766 289.157837 49.368229 297.147736 381.873657 300.126953 159.076843 300.156677 141.516006 301.098785 333.625305 304.148438 87.421921 305.089935 599.412537 305.096008 314.113525 312.166687 102.931625 315.114868 2570.525635 315.130096 297.591858 315.143768 493.007446 315.150482 34.756405 318.1026 172.671066 330.162323 334.294403 332.176727 5991.268555 333.126068 252.540436 333.132385 48.580238 333.191406 218.64447 338.15097 37.644032 358.15686 237.718918 376.166168 1953.99646 377.174957 329.065338 END IONS BEGIN IONS TITLE=CCMSLIB00016268496 PEPMASS=440.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lefradafiban [INN] [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC1CC(COc2ccc(-c3ccc(C(N)=NC(=O)OC)cc3)cc2)NC1=O INCHI=InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29) INCHIAUX=PGCFXITVMNNKON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268496 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268496 SCANS=4592 67.0513 534.831543 69.00663 283.947327 76.036751 2175.736572 82.06385 111.915794 96.043457 393.177094 110.058487 908.131226 124.038116 355.361206 181.08699 112.968407 194.060211 368.010468 208.078293 162.694717 210.091019 1315.532104 237.064743 101.526306 239.082535 528.536804 305.129089 402.178864 333.123016 672.43158 347.139801 380.031525 376.129639 1529.747314 379.165131 2777.248535 408.15799 604.410461 440.182312 982.510803 440.201813 95.526321 END IONS BEGIN IONS TITLE=CCMSLIB00016268497 PEPMASS=440.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UR-12460 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1 INCHI=InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3 INCHIAUX=RJKFZZBPTCGMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268497 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268497 SCANS=4593 41.860493 24.713413 106.063789 172.570068 115.054291 138.776459 128.06076 489.531158 129.066116 81.725441 141.069305 769.207764 151.053253 822.080505 151.995468 43.63448 152.061768 19808.417969 152.07724 144.771393 153.033234 37.062534 153.070618 227.708923 165.013702 41.070583 165.057587 34.558601 165.069717 15479.31543 165.085724 193.734283 165.095047 53.51133 166.09549 26.214436 166.351807 32.122654 166.958771 121.454086 167.005341 58.165405 167.028549 80.447716 167.043442 108.937943 167.070114 186.352325 167.085922 177657.5 167.100937 4016.732178 167.160568 19.046085 167.297913 31.005119 167.460342 212.16893 167.467926 244.993454 167.515427 45.140171 167.685043 10.206222 167.703186 25.769226 167.778397 27.029665 167.786011 42.023449 167.819077 20.10429 167.878906 15.424223 167.931763 80.571548 168.019348 39.201241 168.044373 16.967712 168.117081 48.821083 168.194824 41.941925 168.207657 51.000496 168.232147 32.789974 168.251434 42.599594 168.276001 52.949314 168.330704 49.108746 168.345627 55.135345 168.428345 14.580999 168.444763 82.036011 168.463348 14.28979 168.531067 11.269778 168.56221 23.601353 168.62587 59.101009 168.784241 34.852509 169.024704 42.429123 169.031235 24.503647 169.064529 181.958923 169.490402 24.220755 169.621246 20.598413 179.063019 76.96981 188.123062 24.685289 190.134369 142.513947 192.14978 79.085915 247.156494 191.791351 413.23468 865.872803 413.266418 11.67805 414.231232 37.908825 END IONS BEGIN IONS TITLE=CCMSLIB00016268498 PEPMASS=351.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=labetalol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268498 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268498 SCANS=4594 63.993767 103.0 91.053055 191.0 126.51239 11.0 136.971619 106.0 162.055847 13.0 293.099823 68.0 304.362122 11.0 485.261475 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268499 PEPMASS=329.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=labetalol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268499 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268499 SCANS=4595 65.035484 974.328308 77.036171 561.626099 79.05172 2191.951904 80.047256 130.749329 89.036919 467.767151 91.030838 98.600739 91.042923 65.737061 91.052467 51214.023438 91.064606 548.400024 91.552414 24.829679 91.634186 25.880447 91.752853 27.625153 91.811226 17.150845 91.889183 24.6756 92.047859 115.835777 92.161903 13.260358 94.063644 448.392517 105.034317 117.499695 105.068245 103.62323 106.03701 67.729561 106.063866 4817.949707 106.070938 80.777756 107.047791 1747.703979 107.055832 83.376549 115.051071 169.441177 116.047897 2184.624756 117.032478 303.658966 117.075203 61.265896 118.063217 396.017365 119.048225 722.249756 120.043602 478.305817 120.452087 12.16262 133.029144 109.047806 133.052307 433.694519 134.059525 4823.052734 134.071457 113.849289 135.044418 1053.882202 136.074631 209.366501 144.044418 891.870117 145.027512 120.262833 147.044022 2248.582764 162.054886 26381.861328 162.072754 97.960823 162.83905 53.777473 163.038528 128.006729 163.176544 12.632872 164.070587 1009.138123 165.054443 341.815918 179.081558 1873.178833 180.063614 105.251144 190.086639 2201.148926 207.112381 1095.76709 252.101074 96.776276 269.131439 45.364285 294.148254 5341.640137 294.167603 110.494232 311.174927 956.773132 END IONS BEGIN IONS TITLE=CCMSLIB00016268500 PEPMASS=314.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ricasetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2 INCHI=InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23) INCHIAUX=ILXWRFDRNAKTDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268500 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268500 SCANS=4596 91.050758 11.0 93.068634 357.0 98.092567 84.0 106.066811 115.0 132.078796 85.0 148.105988 122.0 170.439026 11.0 174.091019 208.0 195.018982 11.0 314.214355 90.0 314.222687 93.0 441.181061 11.0 541.626709 11.0 744.836365 11.0 979.655884 11.0 1031.08313 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268501 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ozanimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3 INCHIAUX=XRVDGNKRPOAQTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268501 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268501 SCANS=4597 44.044186 2313.962891 45.028648 145.669998 62.056889 5395.429688 62.063656 73.359222 63.01981 934.595764 80.04789 47.133034 90.032158 5390.561035 91.016029 217.875809 108.043533 89.014618 109.027367 396.207336 115.053284 1156.270264 118.027779 7941.334473 118.043213 52.012295 118.837387 11.724315 119.022499 30.864275 128.04599 69.411774 128.048889 516.084229 130.065002 387.504791 136.038376 402.549774 138.527863 48.629677 140.048996 1351.177368 142.06485 214.200897 143.059631 65.189751 145.856705 22.457666 145.873932 39.677574 146.012939 59.02763 146.023239 64974.152344 146.036026 2646.739014 146.044342 10.225763 146.048126 53.956711 146.380981 16.604959 146.948502 25.848396 146.971405 15.349989 146.997086 21.959297 147.036194 152.633255 147.109909 15.13792 147.125153 12.95344 147.180817 24.387957 147.200333 11.179091 147.250061 31.255394 147.325256 20.097588 157.07515 2324.595459 188.071381 54.63855 272.08194 48.285206 301.673584 20.95533 302.091614 3769.468262 302.115967 39.905815 303.090149 124.425667 303.108917 60.618404 END IONS BEGIN IONS TITLE=CCMSLIB00016268502 PEPMASS=492.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LIDOFLAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)ccc1 INCHI=InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36) INCHIAUX=ZBIAKUMOEKILTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268502 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268502 SCANS=4598 42.028442 2146.445068 44.044044 249.007767 56.045712 904.41864 58.061428 1386.84668 68.047073 554.755798 70.020592 14.710018 70.062325 17761.042969 70.072403 316.237946 71.042244 22.749474 71.056145 67.642021 72.042366 272.811707 72.078629 270.348694 80.047203 90.928856 82.063118 738.241577 83.058525 424.587799 83.071274 138.63858 84.07859 679.57782 85.073723 66.673607 96.079483 370.864716 97.074554 1390.770996 97.087639 186.748779 98.082581 5496.224121 98.094185 260.526703 100.096146 110.900833 101.105179 54.534119 103.052773 25.774134 109.043633 12464.260742 109.051216 61.078499 109.05497 81.50119 109.605515 22.324236 110.07412 48.584854 111.088829 357.583588 111.099358 107.822159 112.093628 57.095806 112.098671 1004.587524 120.081032 52.621342 121.043335 362.404022 121.085236 64.482758 123.059837 634.14679 124.09996 78.498413 127.054298 268.567841 132.080597 38.846508 133.04512 115.302933 134.096085 403.445801 135.059982 493.322327 139.12355 270.36203 145.063522 70.232376 146.051575 101.249962 147.060165 9691.619141 147.078247 60.027889 148.11113 52.810623 149.063293 83.261848 149.075119 1759.770874 149.082199 103.319664 155.061295 205.591995 177.070526 138.783051 183.056808 111.435036 197.078323 169.090622 202.061966 20.494972 203.06604 537.705322 205.131302 277.744598 216.117569 116.479523 217.080368 248.934601 243.096954 808.579407 249.180298 55.904938 286.140747 258.561218 288.151337 43.834454 288.155975 436.798737 288.163025 229.760544 288.186493 32.397514 289.16626 40.131817 300.156189 2543.733887 300.176758 58.741741 315.165833 39.378296 328.1763 298.868103 341.182465 176.507065 343.009247 17.308655 343.085297 38.797745 343.125153 25.531012 343.197998 51622.855469 343.220978 659.132446 343.33844 17.780853 344.115051 16.461767 344.212585 278.637787 344.680145 28.756363 344.786835 35.631973 344.826752 25.597218 344.964264 22.758091 344.976562 17.498535 345.087341 11.403401 345.15979 14.786803 345.284332 17.080765 345.489075 55.269436 346.197571 24.378002 346.512695 15.470283 346.593048 17.294256 492.263062 337.308105 492.28186 15418.869141 492.305969 150.233887 492.94931 26.359507 494.027405 19.519884 494.294952 61.846718 495.028168 12.993167 496.609467 20.76832 END IONS BEGIN IONS TITLE=CCMSLIB00016268503 PEPMASS=379.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abafungin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)cc1 INCHI=InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25) INCHIAUX=TYBHXIFFPVFXQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268503 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268503 SCANS=4599 58.061272 3812.101562 77.03656 1142.495728 79.051926 417.739838 93.068321 1005.608154 105.06871 581.633484 125.082031 2032.150146 149.005112 4327.616211 149.02887 366.972382 162.035934 62.180664 222.103516 3214.62915 324.114502 512.335571 337.136658 2571.327148 379.1586 21509.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016268504 PEPMASS=462.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-00337210 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(C)oc2c1ccc(Oc1c3ccc(OCCN4CCOCC4)cc3ncc1)c2 INCHI=InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30) INCHIAUX=LGXVKMDGSIWEHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268504 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268504 SCANS=4600 42.042969 315.666779 45.041153 196.238937 56.054405 101.05407 58.069836 109.413994 68.052208 65.81514 70.068031 4093.331787 70.080238 103.935112 72.04686 109.380531 84.082153 1603.599243 86.097565 635.488708 114.070816 47.064888 114.091431 35919.953125 114.103043 186.261627 114.110123 95.607635 114.409576 24.880028 114.565186 22.195675 350.119781 103.434608 END IONS BEGIN IONS TITLE=CCMSLIB00016268505 PEPMASS=451.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Leniolisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1 INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28) INCHIAUX=MWKYMZXCGYXLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268505 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268505 SCANS=4601 23.385479 11.0 57.038689 91.0 70.068161 311.0 80.052124 106.0 122.071793 121.0 124.084236 157.0 124.089485 83.0 124.096481 105.0 163.098038 107.0 174.102951 54.0 175.107422 88.0 191.128647 284.0 247.157196 321.0 451.206512 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268506 PEPMASS=493.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lurasidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1 INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2 INCHIAUX=PQXKDMSYBGKCJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268506 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268506 SCANS=4602 39.032799 47.500587 41.047058 163.941666 43.062443 104.216095 44.057293 122.354454 55.023006 66.575768 55.059639 291.129883 55.066845 27.84664 56.054482 48.528229 58.069569 118.173004 65.041573 99.065231 67.057312 4856.594727 67.065735 61.438404 69.072075 106.843948 70.067406 120.655167 72.047081 240.983841 77.040863 70.557594 79.055885 747.725281 81.071571 970.708618 81.076897 22.207699 83.087959 91.316711 84.045372 159.617996 84.068748 70.543999 91.056313 126.894753 93.03656 50.932648 93.070686 1133.465698 93.08242 52.47847 95.086906 160.071808 96.045517 123.777069 97.076874 69.217262 98.023361 153.860199 100.041359 74.806427 103.056412 63.726307 105.070114 121.124641 107.085724 282.627472 109.081749 24.462576 109.101517 10061.665039 109.108208 100.351845 109.114677 136.766556 120.08091 4752.654785 120.096634 85.670448 120.96376 17.51722 121.011284 18.339827 121.064606 189.789062 122.069115 73.084648 122.098312 41.468658 134.005005 57.002445 136.020782 169.730331 138.090546 97.148567 148.075836 881.310303 149.059341 51.293785 150.036041 106.10788 150.091736 209.460358 151.0327 175.541534 152.144089 198.107269 160.021393 33.638195 162.036819 47.597446 163.029083 29.978104 163.03627 31.51586 164.106781 58.251637 166.086136 13364.37207 166.095718 79.51088 166.102936 66.984367 166.220627 23.888435 167.119019 27.337458 175.034683 36.61446 177.048218 4087.693848 177.06134 39.167896 178.086899 396.786377 191.062149 40.051239 192.100861 101.189308 203.064224 158.027908 205.078156 472.019653 218.072632 46.591518 218.076813 70.073082 220.089722 952.830994 274.179443 751.697571 317.222565 1109.66333 318.219635 104.808548 324.148651 64.555069 328.178192 54.572624 328.186768 154.079941 343.237396 52.702221 491.246094 120.380074 492.481049 17.04495 492.559937 21.365322 493.15567 20.912849 493.166992 43.038803 493.213287 18.347519 493.225586 40.447773 493.241852 126.699112 493.263275 40902.109375 493.292267 300.536377 493.36676 30.382717 493.610382 26.846859 493.856873 46.298252 493.986298 19.616413 494.002777 16.267109 494.139832 33.638409 494.22702 55.667225 494.244415 91.010704 494.464966 17.708611 494.573395 23.132004 494.603333 28.330601 494.729736 23.120628 494.802887 17.408712 494.973663 24.181856 494.992096 16.217056 495.034027 17.990431 495.215851 22.268276 495.245148 135.173981 495.789215 18.832741 495.820465 18.425022 495.865234 17.406559 495.901459 21.569248 496.253174 29.338444 END IONS BEGIN IONS TITLE=CCMSLIB00016268507 PEPMASS=497.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BETAMETHASONE BENZOATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO INCHI=InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3 INCHIAUX=SOQJPQZCPBDOMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268507 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268507 SCANS=4603 43.0261 463.370178 55.0228 203.096893 55.059467 247.625519 67.057129 518.941772 69.0364 257.897797 69.072769 345.116516 77.040886 1575.403687 79.056526 1667.546509 81.071358 734.837219 83.086273 136.926331 91.055481 1174.854126 93.070724 1597.067749 95.050484 318.111389 95.086555 1723.467407 97.065605 164.0914 105.03376 5403.95166 105.045021 186.0634 105.070267 1603.539551 107.048553 165.844818 107.085648 2630.105225 109.064667 185.830566 109.101639 1697.797241 111.0438 90.161049 111.07914 146.829147 115.05336 219.042648 117.069717 601.932068 119.085457 2145.669434 121.064987 3850.751221 121.101135 1251.707886 123.043556 605.806946 123.080215 1208.116577 123.117577 89.396538 125.095177 214.088318 128.062515 517.089905 131.084686 626.437439 132.05661 111.923912 133.065414 334.269257 133.101089 543.969055 135.080246 3167.294678 137.095795 895.743408 139.074585 133.587708 141.068573 198.156418 143.084747 912.670227 145.065536 430.240387 145.101089 529.360657 147.080078 5654.464355 147.090836 140.419418 147.118454 91.933029 149.095642 807.268188 153.0905 543.209106 155.085648 176.692947 157.065598 110.928215 157.100845 491.238647 158.072174 333.727051 159.080429 2574.702881 161.057922 194.988144 161.095886 1466.452148 163.076477 226.02951 163.11171 106.992981 165.067963 121.609169 165.087189 179.050873 167.10704 313.466705 169.064316 109.084923 169.099152 94.252296 171.080322 2845.729004 171.116699 311.13446 173.095673 1792.71936 175.110657 422.051117 177.091202 212.549194 179.084961 196.920685 183.117569 141.899414 184.086517 157.430878 185.095276 1091.497559 187.075714 1598.012573 187.08287 192.704498 187.11142 335.192078 189.071121 106.347351 189.092209 227.09903 191.087387 136.869934 191.10498 113.595673 193.101608 176.731476 195.080048 183.310699 197.09407 535.847717 199.112228 269.405975 203.109299 105.982056 205.101624 144.457169 208.087662 117.303596 209.095871 557.6203 211.110352 563.865906 213.08989 152.013794 213.127151 533.322876 215.108978 137.774811 217.102158 110.060898 219.116577 75.894508 221.090729 121.090027 221.096405 402.520874 221.129364 92.816315 223.110611 1248.806885 224.11998 156.678604 225.089462 117.940048 227.110046 88.591789 227.14386 134.230438 231.117279 156.420166 233.096085 144.093704 235.111572 286.474182 237.126541 543.188416 239.106033 384.813477 239.14502 288.032928 241.159607 134.097794 242.108673 121.979111 245.132843 73.473213 248.118286 357.644287 249.09259 53.400589 249.127747 684.829712 251.142654 338.152405 253.119492 90.938644 253.159592 464.730408 259.112488 123.792389 261.128052 506.527466 261.16687 212.731415 263.107056 108.651558 263.143127 1228.096436 267.172729 115.633804 272.116272 177.82196 274.13559 130.331833 275.141541 514.125977 277.114136 92.139366 277.124664 170.405685 277.158325 1633.196777 278.176727 100.277878 279.137909 323.327515 279.174591 5815.611816 281.155731 114.121941 281.190063 124.347595 286.136169 247.635956 289.156525 812.0672 290.13092 126.914444 291.173492 1719.344238 294.161163 120.042778 295.1586 71.518547 295.170471 493.592255 301.158875 864.045288 304.144653 97.569824 306.162689 206.716415 307.168488 700.008423 309.183502 482.487518 311.162506 89.921913 319.16864 830.191895 325.180054 116.795105 337.17926 707.637756 END IONS BEGIN IONS TITLE=CCMSLIB00016268508 PEPMASS=555.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7081603 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1 INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3 INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268508 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268508 SCANS=4604 43.063133 140.154449 55.023064 739.084534 55.059711 706.50415 67.058182 186.302689 69.038376 150.881119 71.051926 202.676071 73.013596 1013.464844 75.028374 109.660713 77.041145 231.841492 79.056786 198.360992 81.072777 307.83902 83.0513 514.493042 91.055832 313.961273 93.070084 772.813049 95.049553 260.576019 95.086143 137.831436 97.043854 106.37925 97.064537 232.192947 99.04438 189.291077 99.060074 263.060059 101.005501 158.477341 101.040756 851.256348 105.070076 388.325775 107.048515 111.038963 107.086014 394.455353 109.065392 462.607941 111.04612 310.096252 111.058983 188.599426 111.081032 143.80896 117.001793 281.335663 119.016266 6157.902344 119.048683 129.660309 119.083244 241.849442 121.012184 129.549683 121.064995 761.82074 123.060776 274.936768 123.080498 291.256714 128.059906 127.23172 129.072067 173.804688 131.015625 180.482132 131.085663 359.780304 133.063599 119.673164 135.0811 378.656525 137.074097 343.086517 139.054962 637.389526 141.071945 281.950745 143.085785 453.823334 144.994949 153.103851 145.065445 418.99704 147.081192 171.480652 147.116028 132.137711 149.075729 117.997353 151.091644 296.24353 155.0867 361.810699 157.062759 191.631393 157.10141 298.749573 159.080551 372.250397 161.075378 189.276169 161.096649 184.255157 165.067886 159.462921 171.080002 193.551819 173.06218 255.074356 173.096024 326.198151 175.09198 174.156448 179.084808 210.141006 181.102158 647.17749 183.081711 175.299286 183.100281 370.50351 187.07341 130.178619 187.109802 209.65538 189.068466 150.967697 189.090317 158.776855 191.089935 127.329681 193.101227 176.869171 195.077728 193.258041 195.117783 200.975525 197.096024 101.537453 199.09314 1631.512207 199.112122 161.839478 201.102585 129.414368 205.104828 113.188408 207.080612 168.591095 207.116409 173.793091 209.09787 120.111641 209.131424 76.257431 211.111588 133.457855 217.101517 200.906952 217.139648 229.815186 219.11702 210.434097 221.098862 106.168365 223.112305 180.40715 225.127563 261.132416 225.132233 134.623444 227.086121 68.085899 227.10759 123.389038 231.119522 237.026535 233.136002 190.501068 235.113907 225.430984 237.127716 389.330658 239.123016 132.482376 243.120056 210.626984 245.133087 375.160126 249.126617 285.264862 251.143112 766.540833 253.12294 161.102875 255.118088 142.943268 255.138733 154.971451 257.132263 193.891617 259.115082 291.5784 261.1297 226.75061 263.144165 297.428925 265.121552 150.422577 269.154633 398.066071 271.150055 713.85022 273.12735 164.416275 275.145081 191.707535 277.142181 84.255226 279.138184 1137.19397 282.135498 109.523216 283.147888 319.590057 285.131287 134.883331 289.12149 207.367874 289.161682 562.631531 291.138397 215.749603 291.157013 168.008606 297.153229 628.852356 299.144806 1597.233643 301.140472 170.838608 301.159943 331.619751 309.162598 145.982956 310.135712 126.79834 317.15387 997.549561 319.149475 773.523071 321.168152 243.673019 327.140259 172.401505 337.161285 868.120544 343.20932 103.791809 347.149414 142.906479 351.195953 141.767578 353.156036 183.553009 371.202881 463.611542 389.212097 405.922546 390.223724 138.531174 391.2005 84.028526 409.221161 881.651794 445.146515 38.232712 555.201721 178.034424 555.224243 5942.185547 557.237305 150.763641 END IONS BEGIN IONS TITLE=CCMSLIB00016268509 PEPMASS=421.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL285278 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(cccc2C(F)(F)F)c1=O INCHI=InChI=1S/C15H8Cl2F3N3O2S/c16-12(17)10-8(13(25)23-14-21-4-5-26-14)11(24)6-2-1-3-7(9(6)22-10)15(18,19)20/h1-5,12H,(H,22,24)(H,21,23,25) INCHIAUX=GLLLSFSHYFLEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268509 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268509 SCANS=4605 59.000328 139.873291 74.009148 87.477104 101.01725 10685.411133 101.031914 151.047409 103.012695 151.77562 213.985794 55.11393 245.968643 407.789978 245.977951 86.216156 265.974426 82.279793 266.988617 59.513504 273.962494 105.325012 279.954803 58.203697 301.958221 9207.018555 302.983276 60.108032 303.9552 2880.809326 303.972168 58.023121 319.026062 58.620705 319.968201 421.218781 321.964447 19333.792969 321.983154 113.173279 322.004913 19.525576 322.017334 17.598164 322.027344 42.26479 323.777252 37.689751 323.948639 109.667206 323.961243 6305.549805 323.98642 55.920574 325.952972 42.344707 330.011932 267.767029 339.97876 182.58815 350.021698 1965.896729 370.979858 35.571987 385.995758 258.930115 387.993988 118.530235 403.9599 201.1978 404.94342 77.004333 421.975006 1088.148804 423.969421 715.094788 END IONS BEGIN IONS TITLE=CCMSLIB00016268510 PEPMASS=315.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gastrosedol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3 INCHIAUX=VMXUWOKSQNHOCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268510 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268510 SCANS=4606 42.042179 322.970001 44.021469 66.149269 53.044754 269.435455 55.046764 618.350586 56.054424 976.575195 58.069431 243.432693 61.002659 163.040192 61.014317 619.526367 68.052956 207.309265 69.046837 70.585442 71.063217 479.47171 71.075813 100.579315 77.041252 104.860207 80.050041 271.013519 81.034966 5726.516113 81.046692 84.241188 81.070343 45.260193 82.051544 195.330307 83.063156 348.82428 84.069267 511.13443 86.007904 131.659515 88.022682 125.936172 91.055023 159.717697 93.057762 103.717339 94.042564 437.160065 94.065247 435.975067 95.05854 122.591949 97.010818 209.469849 97.076767 4248.979492 101.029343 214.230301 102.025711 288.466614 102.037659 9049.416992 102.047455 237.102264 102.053001 70.525459 103.034126 66.959435 106.066612 174.16803 107.049904 1632.720093 108.050484 43.805302 108.0821 250.282745 110.097282 853.93512 117.047539 446.075073 118.065628 234.769638 119.048996 55.385136 120.081779 211.083069 121.075943 726.960571 124.075264 702.944153 125.005447 8194.235352 129.048203 209.000717 130.055603 6075.908691 132.044693 376.745667 133.075348 95.964676 135.091125 1123.865234 138.087128 112.0317 138.092514 109.373283 140.052338 79.105896 144.07811 106.856415 145.043549 143.704391 148.07547 1087.25647 149.069321 233.728043 152.028 128.890457 153.037094 369.244629 154.056564 175.52858 163.084076 193.676025 164.09433 566.030823 167.063797 321.009552 170.063705 184.57309 176.048615 3604.272217 177.102478 690.464783 178.031525 118.652588 181.080673 592.378052 191.118271 967.065002 192.047821 271.639069 193.059937 146.647583 196.067963 77.466095 223.092529 76.328033 224.098221 554.975708 END IONS BEGIN IONS TITLE=CCMSLIB00016268511 PEPMASS=339.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SEZOLAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CNC1CCS(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C11H18N2O4S3/c1-7(2)6-13-9-3-4-19(14,15)11-8(9)5-10(18-11)20(12,16)17/h5,7,9,13H,3-4,6H2,1-2H3,(H2,12,16,17) INCHIAUX=JFLUCCKXAYBETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268511 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268511 SCANS=4607 41.047493 322.743988 44.986191 175.979248 51.028961 129.58609 57.074417 4828.216797 57.090691 15.131462 59.995411 155.441483 63.988968 564.457214 65.041573 289.210663 65.045311 99.209229 68.982285 219.1418 70.997437 57.145264 72.083389 139.390854 74.098579 1647.723145 77.040352 4588.508789 77.049156 31.507719 77.4394 30.436012 78.049042 582.240173 81.03717 86.122017 84.004066 183.20108 85.011902 187.305756 94.064636 82.845825 94.99614 150.7733 95.050186 183.456528 96.003326 163.125946 97.011124 663.427979 104.051994 142.340988 105.044037 136.318893 105.057457 251.801056 109.010818 4175.726074 109.017647 44.853851 110.354103 18.91811 111.026649 268.719604 115.975609 73.30127 116.983772 199.778976 120.001297 209.058929 120.995583 26.240993 121.001785 61.835342 121.01046 36968.554688 121.018814 142.12381 121.023811 289.759613 121.329422 21.78652 121.337799 18.743383 121.381699 14.493853 122.028992 59.801693 122.048149 27.433229 122.123978 11.432246 122.97818 23.711258 123.005974 465.193939 123.013992 119.427505 125.005142 248.192139 126.967995 274.81958 136.021042 253.607132 137.005371 14498.243164 137.017319 199.811157 138.037262 910.375732 138.967804 93.232895 139.000839 300.034271 139.020172 347.377106 139.024399 91.116058 139.974701 3733.890625 139.992584 45.672417 140.972107 105.920204 140.982452 54.475784 154.961655 262.762421 154.983124 91.674782 155.991623 222.540848 155.998489 49.495911 168.976364 211.517807 184.972549 11282.068359 184.987686 123.690796 186.966766 260.577179 186.989426 66.126076 200.990891 6031.640137 202.071487 19.096046 202.930222 180.120911 202.986435 94.290154 207.958466 45.419991 218.946777 554.732239 235.94957 1838.222168 237.944122 24.631748 265.960693 1010.057068 339.053009 89.116455 END IONS BEGIN IONS TITLE=CCMSLIB00016268512 PEPMASS=320.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU-140457 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-n3ccnn3)cc2)C(=O)O1 INCHI=InChI=1S/C14H14FN5O3/c1-9(21)16-7-11-8-19(14(22)23-11)10-2-3-13(12(15)6-10)20-5-4-17-18-20/h2-6,11H,7-8H2,1H3,(H,16,21) INCHIAUX=JJBMTUJJQREOPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268512 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268512 SCANS=4608 43.025955 62.218639 43.037636 139.428299 56.054745 2032.439087 56.059544 81.610435 70.042755 179.747772 77.041084 212.655273 83.030701 161.599564 90.033867 41.82349 95.029709 146.488632 97.033096 84.006599 101.038872 100.15242 103.044777 142.723816 107.029755 288.417816 109.032188 216.235397 109.044212 638.648926 109.055801 46.133362 115.055328 732.585999 116.048141 345.088196 122.040405 745.756348 123.048813 1459.192993 123.059616 178.636551 124.043495 171.968353 124.055748 1616.491333 125.050423 525.616699 128.04866 265.520752 130.040237 170.623474 131.060257 478.730652 134.039383 720.715454 134.059036 60.314976 135.047607 2904.254883 135.056854 144.926834 137.059174 88.165382 137.063721 294.324829 140.050385 83.237175 141.056488 412.847107 143.072693 88.878922 146.041962 137.41011 147.04837 356.324127 148.055542 6685.649902 148.071503 19.69524 149.050888 394.673615 150.033493 135.187469 150.06958 213.601288 151.054214 308.661163 155.059998 148.433762 157.075821 81.155289 160.04306 93.720909 160.055527 72.151848 161.06456 579.561646 163.054642 227.342499 163.066879 1379.911621 169.074936 65.033287 174.058929 251.820984 175.066101 571.231995 177.08255 391.293762 178.064285 734.316528 179.062744 222.129486 179.073105 1890.918457 187.068207 161.805801 189.083603 1102.391602 191.072662 615.937988 191.089142 70.396072 193.0849 68.214859 195.053879 31.150354 203.076126 181.173996 205.051193 134.59111 205.087357 691.843567 217.088364 4933.331055 217.101242 77.662567 217.111984 53.230354 221.083374 898.032532 223.063904 209.940002 250.099472 186.595703 276.125916 5143.376953 278.102814 175.578857 320.114227 1347.530151 321.112122 88.542114 END IONS BEGIN IONS TITLE=CCMSLIB00016268514 PEPMASS=403.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trandolaprilat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21 INCHI=InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29) INCHIAUX=AHYHTSYNOHNUSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268514 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268514 SCANS=4610 44.05724 500.954041 45.04203 30.198713 55.06028 62.156284 56.054276 2434.092285 58.801987 17.147705 67.057083 91.421478 73.030548 26.0327 74.025711 1709.68042 79.055916 370.017517 81.071411 208.580719 84.045601 69.116257 91.055336 7577.382812 91.063873 132.353775 91.069893 117.803612 93.070328 85.985291 93.298492 10.640551 97.102333 30.771793 102.055603 4979.393066 102.066742 35.83189 102.109322 21.501932 103.047768 24.443085 107.086174 436.312714 115.054207 42.173512 117.070015 7839.780273 117.080414 97.263115 117.086159 48.889862 117.863007 12.532852 124.112099 4406.777832 124.124481 67.132607 125.108047 15.39834 134.095978 2062.479248 135.080826 56.499348 142.122482 14.567887 144.081238 174.971359 160.111816 2439.955811 162.127228 30.771538 168.10199 20.364937 170.108414 18.352661 170.117661 5614.362305 171.127075 47.939617 171.14238 16.510265 178.122986 206.875214 188.108032 98.69059 196.133331 32.626854 206.117935 7026.79541 206.129807 34.276203 207.116196 164.564636 357.211517 128.62413 357.218262 39.867931 END IONS BEGIN IONS TITLE=CCMSLIB00016268515 PEPMASS=313.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CN2CCc3ccccc3C2c2c1ccc(Cl)c2 INCHI=InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3 INCHIAUX=YAQKGZXXQNKEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268515 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268515 SCANS=4611 39.032337 80.359245 42.042019 92.534805 43.025772 88.081535 44.057545 565.752075 57.050194 103.926933 70.066292 82.298088 73.078537 105.369255 77.041222 271.454803 79.056839 133.8918 80.948631 40.298386 89.039429 90.255333 91.055199 1260.281006 99.001274 129.13829 103.054703 1293.291992 103.066422 44.007141 104.053543 118.642159 105.070244 907.340332 115.054176 1342.620605 116.049599 269.862946 117.057343 4879.020508 117.070236 1128.755127 117.078209 33.408089 118.064987 426.779022 119.084633 93.842087 125.015121 903.908325 127.011406 79.264305 127.054619 122.575287 128.049469 119.916641 129.067963 286.128326 130.064987 3168.665039 131.073105 809.763672 131.1129 22.509768 132.080215 1416.626343 132.092331 64.132706 140.02652 1227.979004 142.021484 76.061737 143.07225 519.690918 144.043503 194.280197 144.080505 2494.348877 144.091049 105.581398 146.095718 555.875427 152.025574 504.394989 154.041306 3642.256348 156.041702 217.851105 158.09642 124.383469 164.026764 275.720703 166.041031 422.860931 166.048965 79.659538 168.020752 42.230968 168.056168 63.1777 172.077576 40.714947 178.0401 73.629303 178.081177 46.696419 179.081223 62.87323 179.08606 110.190788 180.021164 1975.80188 181.053711 131.382385 182.0177 46.321537 182.036484 88.246063 193.088593 37.401951 194.094894 224.602127 204.082169 460.547485 206.098007 213.093201 207.104034 379.417084 213.046204 117.120407 217.089127 131.855637 218.096024 1365.696899 219.104065 3633.451172 219.139099 28.717754 221.119263 365.240387 227.065063 52.772743 228.053909 27.995728 232.1129 277.370575 233.120499 974.375122 234.092346 1171.641235 239.04982 190.467865 242.073776 456.812317 244.090942 64.561028 247.099854 121.288696 248.106247 433.29953 249.108841 26.63768 249.115936 792.291443 249.12706 105.542961 249.139923 249.955399 252.056732 173.973389 254.072617 1858.163696 256.070953 120.960419 256.089447 807.550354 260.131805 244.086456 267.06781 131.730072 268.088959 407.594269 269.055847 78.864815 269.086761 557.9729 270.084198 34.712673 282.0672 293.256714 283.090698 64.751152 283.099854 882.872314 283.108551 89.992455 284.08371 1264.075073 284.90213 17.412254 285.10434 78.940712 285.115601 17374.683594 285.13324 145.933624 285.943878 26.793501 286.078308 91.650497 288.365112 11.467596 295.100769 57.879997 313.110291 2822.681152 END IONS BEGIN IONS TITLE=CCMSLIB00016268516 PEPMASS=471.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=841290-80-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4)n2)cc(OC)c1OC INCHI=InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30) INCHIAUX=NHHQJBCNYHBUSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268516 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268516 SCANS=4612 37.017834 39.647984 41.047752 142.709503 58.069427 51.993549 67.057175 81.341072 69.036476 945.327942 69.041893 63.872494 75.046494 85.646065 80.015923 46.540504 80.05072 84.780052 94.066452 556.190613 95.05027 92.224617 104.049576 51.990631 109.030243 101.337029 121.077209 115.683754 122.059967 562.906067 123.044807 179.279984 138.054382 28.86377 139.061462 101.410583 149.071243 294.375793 153.054153 74.837128 153.076416 143.983704 154.047897 98.105095 163.062073 71.999832 168.064453 80.813927 176.079208 58.110638 177.065796 212.938324 182.08226 99.349739 191.093048 188.760941 193.051895 97.80584 195.076248 56.621464 215.091354 132.639664 219.084244 251.306931 226.058517 83.739632 234.065063 31.98403 234.088715 63.742493 240.08931 101.461243 243.087265 176.995361 263.095245 292.304199 279.092834 47.317921 288.080475 35.818943 328.138672 166.47995 330.079041 37.824196 332.099854 210.197189 341.116364 245.388428 345.070282 91.037666 347.087341 220.040436 350.09259 40.864658 350.107239 47.081993 350.126038 55.851189 351.09613 38.647911 352.105896 247.742493 358.119263 147.767014 361.101959 363.168518 362.111786 654.658875 363.079102 165.554611 363.088593 106.96312 365.088806 71.001274 365.135925 138.448364 365.153168 59.132442 366.107574 194.687805 367.097626 47.58897 367.130768 164.767044 369.111237 79.690529 371.123718 36.79797 372.134491 175.695023 373.104126 119.872841 375.118195 161.064301 375.138733 86.405968 377.099884 143.05423 377.132507 141.354218 377.137543 71.664047 378.108398 848.098755 381.133911 110.94841 382.138794 145.454391 382.147705 61.858513 385.154572 178.94664 386.10553 87.828285 386.126465 141.454865 387.120026 244.039047 388.115204 35.27496 389.101013 101.460213 389.133667 68.906624 390.146484 191.05838 393.094086 68.875252 393.12262 94.048271 393.130768 435.804993 393.149506 155.354767 395.127258 799.796143 395.148346 89.087151 396.163361 73.892738 397.135071 133.197739 401.137421 226.595139 403.11087 248.524033 405.131348 542.817993 406.151093 183.459274 407.127014 241.946701 408.100586 34.506653 409.106293 153.691956 409.141479 324.201477 410.147705 409.070465 411.129333 103.68158 413.099915 192.444839 413.135803 765.5896 417.130615 63.401951 418.135895 279.272552 419.14267 304.309814 419.153595 50.587025 420.15274 314.299377 421.124542 913.1474 423.1203 753.030029 423.177429 276.739349 425.137878 587.460938 427.154083 400.76355 433.162811 90.372581 435.142487 426.83429 437.125946 29.261942 438.144073 747.047058 438.169067 84.92868 439.155426 441.009003 440.158447 799.811768 441.131226 2757.225098 441.173004 32.57655 442.180328 142.449982 443.182495 1056.141968 451.171875 4278.375488 453.188629 59.352345 454.152802 210.852097 455.149445 898.072754 456.155579 1419.152954 471.178894 17855.214844 472.216339 28.921713 472.703156 33.769066 473.193481 103.269096 473.202271 53.471973 473.788513 33.838966 END IONS BEGIN IONS TITLE=CCMSLIB00016268517 PEPMASS=556.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rociletinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1 INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268517 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268517 SCANS=4613 43.027088 70.70816 55.022972 689.68219 56.054409 117.366707 58.069695 282.094788 68.053276 66.128967 70.067581 359.591339 83.062614 201.268814 85.079109 144.64859 86.061325 632.106995 91.05426 117.371132 92.050179 66.053642 99.067894 146.978012 112.075928 1921.963867 112.089279 40.756161 118.065559 74.083687 119.061089 209.872391 145.050491 64.739937 145.075623 365.682098 146.058823 118.506104 148.063293 43.189377 148.096619 40.302612 149.08313 100.11602 150.096558 32.823677 159.089096 70.146858 160.073212 110.465218 162.089157 135.661926 174.091675 131.133224 190.109238 62.972179 191.118317 76.402763 192.126587 33.823048 201.088852 69.487671 282.08432 48.988171 383.127441 85.90538 389.156189 22.484053 403.150238 104.540909 411.140839 40.740326 411.156128 48.621128 413.137329 14.693186 416.152863 59.196667 417.157928 99.240906 428.179901 60.237568 429.132141 82.768059 429.146851 258.725037 429.162872 387.021973 439.14212 39.156578 442.174408 47.335415 443.140198 118.707771 445.186981 86.727814 445.221344 72.025948 453.159515 78.997093 454.167236 39.23505 454.19519 125.936577 454.203339 194.76651 456.15329 41.82869 457.156189 87.726059 458.173981 83.894516 459.185455 167.980011 462.202301 78.720085 469.158997 413.74469 470.187164 160.774734 470.190887 50.288033 471.175568 659.74823 471.199432 67.350006 474.204926 696.738159 475.191742 25.40214 481.187317 202.231064 483.2005 53.704685 484.189453 47.254169 484.204987 65.638336 485.192322 68.607208 492.195282 70.667778 493.199921 27.583624 494.214355 214.164978 496.208252 3106.38501 500.204376 58.199661 501.209747 2574.579102 501.245697 41.522987 502.195496 238.869949 504.194885 12.389477 511.177124 92.825844 511.196686 44.8675 513.187988 503.491852 513.210144 593.811584 513.215942 18.158907 514.177917 48.227531 514.21759 5844.149414 515.239136 94.304131 515.265259 33.577354 516.21521 5192.78418 516.257507 83.525116 517.210205 20.508741 519.160767 17.880825 524.202271 200.514847 536.222229 94.532249 538.21759 322.46286 538.247864 24.142673 541.20166 33.941593 541.20697 310.59259 556.020264 15.802321 556.101746 18.357414 556.17688 20.943302 556.229614 22301.787109 556.255493 106.116943 556.266846 10.708277 556.30658 12.003118 556.343628 22.015362 557.255615 44.748035 557.271057 61.498043 557.589844 42.336407 558.387512 11.911394 558.657715 62.290886 559.785156 12.456408 END IONS BEGIN IONS TITLE=CCMSLIB00016268518 PEPMASS=449.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tarazepide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(NC(=O)c2cc3c4c(ccc3)CCCn24)N=C(c2ccccc2)c2ccccc21 INCHI=InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33) INCHIAUX=CZPILLBHPRAPCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268518 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268518 SCANS=4614 91.054848 176.709961 102.034439 79.373039 104.048294 118.304451 116.063942 173.417557 118.065559 165.859177 128.050507 222.008392 128.062607 648.577576 129.069382 1576.38623 141.05957 221.978302 143.060089 612.653381 146.05896 1134.608765 154.065109 142.008392 155.073547 206.534302 156.043549 972.776062 156.080551 9558.530273 158.095459 875.077148 170.09549 273.53302 184.050583 107.743782 184.075409 49213.230469 184.09256 353.659424 184.108765 19.080627 184.479767 10.614922 184.77771 77.411537 184.864029 64.651039 185.275497 29.373041 186.061401 25.913353 192.079788 154.164902 221.107361 24125.046875 221.883575 11.385078 221.933609 38.901314 222.091522 144.197372 223.147797 17.776176 237.101898 322.129883 248.118652 1514.496338 249.102692 6213.243164 292.108643 183.814667 388.180206 139.737686 389.186523 76.292412 431.186218 211.934113 432.19339 59.955486 449.195007 85.752098 END IONS BEGIN IONS TITLE=CCMSLIB00016268519 PEPMASS=347.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TG100-115 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(N)c2nc(-c3cc(O)ccc3)c(-c3cc(O)ccc3)nc2n1 INCHI=InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24) INCHIAUX=UJIAQDJKSXQLIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268519 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268519 SCANS=4615 65.038567 122.931114 79.053009 83.327782 114.033783 232.769577 120.04422 987.11322 121.029396 131.29216 130.029236 182.819473 133.053467 263.372498 142.027908 550.075989 152.06366 93.890739 153.070068 828.413269 157.045486 210.21376 159.05455 221.106888 169.039932 2443.733643 180.081009 325.878845 181.064072 287.890747 183.067078 226.256516 190.063873 661.691406 199.062042 129.339676 205.073914 42.976246 206.063354 272.912628 206.076859 71.598572 208.078217 139.662704 211.059387 101.619949 236.071899 465.83844 253.083527 907.821411 261.06781 183.700729 263.082245 43.491692 263.091339 156.992859 271.076477 31.470314 271.090515 114.401428 288.076813 599.999939 305.103058 1176.209839 330.099487 5002.73584 347.079407 93.976242 347.125 40466.484375 347.148956 213.422806 348.792328 51.641327 349.190247 25.866983 349.349854 25.313543 349.711517 27.577196 END IONS BEGIN IONS TITLE=CCMSLIB00016268520 PEPMASS=461.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0941 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1ncc(Oc2cc(OC(C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1 INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27) INCHIAUX=KJSGTWFWVTYPFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268520 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268520 SCANS=4616 55.041241 168.373825 66.008904 74.713852 78.032112 62.188412 81.043976 321.067352 96.055771 459.044189 98.070999 889.481689 99.055374 139.148743 108.054359 60.864082 116.049606 123.668343 118.064507 128.027298 122.058121 170.811111 124.050797 1107.443359 128.048904 120.004517 130.065109 165.308365 131.049728 221.472229 132.043182 246.358444 138.025589 57.906269 141.994217 98.152092 156.045609 173.253693 157.051086 368.837372 158.034683 133.086685 166.068771 62.220711 185.048492 289.322388 186.048203 18.493896 186.054718 558.836914 188.032669 47.575035 188.038467 1016.810425 212.034714 68.509865 213.040726 90.676094 213.061356 72.872353 214.051743 182.415146 215.067627 148.610168 264.098663 62.802498 278.047729 203.106232 280.064056 160.165482 291.087311 219.054276 292.081238 28.393549 292.095062 430.086121 293.104919 1011.576904 306.042908 5609.866211 306.057343 175.932205 308.03952 295.755402 309.100922 295.448639 324.052856 1139.840454 346.069855 55.840496 346.073578 49.786129 351.143005 249.831573 364.085144 3076.249756 367.141113 29.083193 385.079407 73.302742 385.096313 15135.172852 385.181122 23.720228 385.441101 20.387754 386.191742 31.879345 386.709442 31.541697 403.106232 4283.23291 403.125641 63.524315 425.127594 510.76297 443.137665 10346.856445 443.162903 14.371082 444.120728 32.151814 444.178894 100.802002 461.148041 3305.347412 461.176819 84.168121 462.149872 33.916992 END IONS BEGIN IONS TITLE=CCMSLIB00016268522 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trestolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12 INCHI=InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3 INCHIAUX=YSGQGNQWBLYHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268522 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268522 SCANS=4618 41.038815 71.03363 43.017841 70.639366 53.037479 23.670927 55.053719 403.488525 57.033173 47.528252 67.053871 636.262085 69.069649 148.20137 77.038116 399.583588 79.054131 1331.241211 81.069756 905.603943 81.079605 87.130913 83.049042 980.441833 83.085632 14.696239 91.053848 798.124695 93.07003 1283.477905 93.076096 14.763171 95.085258 805.497559 96.056793 47.834106 105.068764 660.203308 107.048477 294.870941 107.084869 470.250732 109.064331 777.555908 109.069862 78.325745 109.077759 39.715744 109.100861 142.203629 111.080429 46.058155 115.053909 73.712944 117.06823 178.236923 119.084389 423.520447 121.065323 101.153893 121.099953 155.294083 123.080086 216.807526 129.069992 123.089668 131.084229 262.55484 133.063721 36.549274 133.10141 299.706421 135.080276 63.811481 135.118271 207.295578 137.094315 39.467339 142.077911 62.860477 145.101517 282.034943 147.078873 54.764847 147.117004 137.874542 149.095291 63.417068 155.086334 94.5373 157.103699 56.387711 159.019165 24.036839 159.117554 235.452713 161.09639 202.225723 161.132187 102.868896 163.112411 111.987587 163.151047 44.195522 171.116943 101.34127 173.132339 64.639534 175.111801 300.909058 175.147842 103.096756 177.128769 348.34259 183.116959 63.102314 185.13353 56.845524 191.141846 12.882213 197.133484 66.269226 199.150467 29.876341 201.122269 28.806791 201.161819 36.668617 201.168762 55.729679 211.14418 40.152157 211.15126 15.084299 213.164017 239.470001 215.1409 32.050919 229.159241 45.943195 253.197311 63.393883 271.205078 275.276337 289.217285 366.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016268523 PEPMASS=392.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tonabersat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1 INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26) INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268523 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268523 SCANS=4619 43.017746 2607.932861 43.022816 30.547083 59.048508 1125.471558 79.053444 32.223988 91.053825 45.678844 107.048683 242.037231 128.987961 97.298912 135.044632 37.803566 135.081039 60.215244 149.059418 185.811859 156.984848 919.696472 159.081207 67.733429 161.059143 413.14444 163.037369 57.923031 177.023117 10.885723 177.090973 4892.442383 189.088181 54.827549 201.093338 86.686943 219.101639 320.955231 END IONS BEGIN IONS TITLE=CCMSLIB00016268524 PEPMASS=376.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENMD-2076 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1 INCHI=InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26) INCHIAUX=BLQYVHBZHAISJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268524 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268524 SCANS=4621 42.03418 907.356018 44.049908 1228.599731 53.038651 318.235046 56.050102 330.294006 58.065285 1184.10083 67.02951 135.23938 68.050247 377.249359 70.065117 375.258514 70.069344 98.055458 72.08049 258.098877 78.034195 226.203384 80.048843 191.750656 81.045052 758.039307 82.064774 632.046936 84.081123 2025.673096 92.048256 247.283615 94.064476 245.279709 97.063042 88.993927 98.071045 490.738495 99.090454 71.993927 101.107574 166.169128 103.054749 393.985687 105.043259 161.486984 107.060349 510.941467 108.055038 334.173035 109.075912 240.036423 110.071106 418.29184 115.054649 143.126633 117.044571 45.613617 119.059669 327.615356 120.068466 122.780571 122.071266 2221.821045 122.085686 83.279701 123.066223 485.843658 124.088226 238.822647 130.06517 1859.004761 131.060486 53.843018 132.056366 282.686035 134.070953 589.533386 135.067154 145.804855 136.087112 1382.463745 145.073395 75.949699 146.072342 327.016998 147.066711 3214.777344 147.091064 158.326111 149.08223 1900.56543 150.103241 394.076752 161.081451 198.686035 162.102921 111.32003 171.080597 58.26366 172.086639 126.949699 173.082291 2190.088379 187.097778 82.474846 190.109299 4051.546387 204.125687 75.166954 205.124191 66.191238 216.121689 374.947968 239.12944 949.208252 278.139862 245.265823 291.162872 121.263657 293.151276 1545.530396 296.187897 104.641808 302.140808 345.264099 304.158051 96.748482 305.151215 2311.675293 319.16684 26910.126953 319.187103 170.684296 333.190125 96.977882 345.182007 2824.763916 376.224701 21439.289062 377.248932 36.531223 377.493927 22.525152 377.565552 18.201214 379.327057 44.072418 END IONS BEGIN IONS TITLE=CCMSLIB00016268525 PEPMASS=455.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAS-116 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(-n2nc(C(C)C)c3c(-n4cnc(-c5cn(C)nc5)c4)ccnc32)ccc(C(N)=O)c1 INCHI=InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34) INCHIAUX=NVVPMZUGELHVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268525 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268525 SCANS=4622 42.034554 160.02063 44.013176 94.489082 56.048897 182.99292 68.048767 310.610474 77.038956 73.873795 80.050209 161.40094 81.044914 284.990082 83.059357 183.222046 93.04467 131.558716 95.060921 2372.479492 102.04615 45.922428 104.049805 70.474899 105.04451 1581.42334 105.056793 114.039474 106.05304 74.14064 107.046638 325.730835 107.060493 237.380829 110.071609 154.248138 117.056465 36.669231 118.064369 174.442413 120.055359 165.518631 121.062508 79.038567 121.074364 59.578392 122.071709 1595.748413 124.0877 111.984413 130.065887 137.587723 131.086334 46.16177 132.058319 145.670761 146.060547 29.801689 148.075378 66.721954 148.084747 135.172455 149.070465 52.798763 149.080566 620.341125 158.073975 86.498253 161.0802 134.754578 168.06955 105.388893 168.078598 72.034271 170.094879 56.059269 182.07074 42.616131 195.087082 81.325203 221.095398 35.165672 234.100449 97.442451 235.108643 29.883541 238.094193 76.068329 239.107651 54.159447 264.097565 147.670364 264.104553 52.017933 265.10553 77.749496 277.109528 408.232666 281.174744 47.687626 289.150757 66.725319 290.128296 167.230759 291.12442 129.317474 291.161591 72.828476 292.128143 58.222015 305.14917 42.436253 305.177429 43.511383 306.147583 46.323349 307.15332 89.950211 307.161804 44.45208 313.119385 87.968262 318.136383 126.620087 324.181274 224.90683 326.132355 59.919697 332.149658 132.541077 333.155792 54.487236 334.166473 32.236485 341.134766 93.44548 345.150085 36.809368 346.169891 66.464951 349.183563 53.688881 353.140869 85.770897 353.156036 91.805 368.127991 30.107075 368.161133 292.266388 368.172546 71.408333 370.142639 118.985352 370.177887 442.762146 372.153809 36.675289 378.156708 61.473354 382.132538 100.840508 382.17569 43.26199 383.200104 60.285622 386.178467 99.808167 395.150177 101.636139 395.17804 83.591629 396.159058 842.974182 397.148193 45.967663 408.160095 84.299797 410.179016 90.039017 411.16861 188.209976 412.229462 45.034576 413.182373 1607.871948 414.201141 1248.122681 415.191833 122.564697 422.171814 72.184441 423.18277 66.504807 424.186218 143.29895 425.181488 380.994873 426.204376 188.136719 428.215454 286.40564 438.206055 229.30513 439.19986 2009.141846 454.921295 37.917267 455.083527 76.298615 455.176849 37.356499 455.230011 56221.8125 455.256744 788.797485 455.430542 29.313738 455.855743 39.356205 456.213623 145.424957 457.061279 47.930164 457.318817 33.217964 END IONS BEGIN IONS TITLE=CCMSLIB00016268526 PEPMASS=549.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rabacfosadine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)NC(C)C(=O)OCC INCHI=InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26) INCHIAUX=ANSPEDQTHURSFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268526 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268526 SCANS=4623 333.083832 350.676758 404.157257 835.712952 549.229309 965.366516 END IONS BEGIN IONS TITLE=CCMSLIB00016268527 PEPMASS=527.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rabacfosadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)NC(C)C(=O)OCC INCHI=InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26) INCHIAUX=ANSPEDQTHURSFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268527 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268527 SCANS=4624 44.05022 556.647095 46.969395 102.695328 56.049625 4518.074219 58.065441 1007.22467 64.9785 137.72876 67.042694 67.196564 70.06498 788.159546 72.044426 195.645584 81.045197 81.442917 82.039398 96.456314 82.065636 72.403709 83.060692 443.642059 84.044426 211.8255 86.015747 223.71521 86.096199 68.248047 90.010811 1290.692383 90.994362 2320.754395 92.026154 71.537468 94.005241 1579.538818 100.075439 268.408142 102.091415 514.090576 102.993996 144.477371 104.026215 939.089722 108.055992 151.642319 109.060684 75.5653 109.077278 145.92511 111.091599 196.730637 116.070099 119.415962 118.042297 231.25148 118.087402 118.031036 120.020401 1577.869995 120.029556 106.699715 121.005722 198.436844 121.040855 292.619995 122.001259 179.598648 122.071617 326.234131 130.086395 456.899933 133.050201 111.614975 134.037292 353.341095 135.055695 77.094276 135.06572 1547.734863 138.031326 3763.848633 145.050919 77.69239 146.037094 2308.041504 147.067108 260.424164 148.014709 235.900009 148.052917 337.344788 150.03215 90.074745 150.065887 361.244812 159.066574 139.213104 160.062561 744.66156 162.077759 289.052277 163.062424 298.629669 163.094849 95.251213 164.047226 6404.240234 165.075851 1011.765564 166.062424 853.711121 175.097504 2626.965576 176.046066 121.902557 176.081253 763.237427 188.081879 224.906494 188.095276 143.383499 190.069794 774.295776 190.077133 283.959564 190.097427 300.922668 190.109604 239.692093 191.105072 1071.109863 191.117661 112.387878 192.07933 909.28418 200.094757 743.315735 202.105927 123.083008 203.104324 737.211182 205.084106 115.283318 205.107941 393.310944 206.090256 746.402771 214.079102 279.043579 216.11235 83.691299 217.119965 2367.276611 217.129608 91.354088 220.072601 86.651924 229.046829 175.362244 229.12027 127.489128 230.069168 772.243652 230.104095 346.062775 233.115524 669.180298 243.138702 98.545097 244.13678 69.631561 245.067551 136.701706 247.117645 87.888184 247.130188 4603.422363 251.06604 188.27037 257.078888 266.506958 263.079254 860.065735 263.088043 125.773338 263.116028 223.591583 269.080109 1141.268066 271.164825 152.02179 273.146332 258.912292 275.082306 466.614532 275.162476 263.230164 281.091644 1164.029053 293.090912 14314.385742 293.110321 94.850685 295.10733 491.57254 297.111938 395.528534 309.121643 1608.616089 310.092712 193.155411 311.10144 10290.391602 319.104492 407.275818 321.123322 470.234406 322.105347 352.039612 329.113342 569.453003 329.127777 95.292114 335.137543 625.771851 337.117096 1455.720947 337.151245 1270.737915 339.132996 18214.078125 341.144928 81.947617 346.116577 71.695656 347.138092 433.022766 354.140472 389.007568 364.12851 328.981018 365.148132 2208.363281 381.12973 1996.325684 381.153809 111.172348 382.175446 52035.855469 382.199982 403.348419 410.169647 2723.82666 428.1828 86.833893 453.211884 1080.559814 499.208771 84.347061 499.221802 196.901382 500.210571 70.139641 527.249512 9500.677734 END IONS BEGIN IONS TITLE=CCMSLIB00016268528 PEPMASS=563.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=beta3-AR agonist 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O INCHI=InChI=1S/C27H38N4O7S/c1-17(2)14-23(27(35)36)29-26(34)18-4-7-21(8-5-18)31-12-10-20(11-13-31)28-16-25(33)19-6-9-24(32)22(15-19)30-39(3,37)38/h4-9,15,17,20,23,25,28,30,32-33H,10-14,16H2,1-3H3,(H,29,34)(H,35,36) INCHIAUX=UCLMKQWLGHPTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268528 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268528 SCANS=4625 39.022968 66.465393 43.055252 66.873329 44.049606 197.538895 53.038815 148.679428 55.054527 7154.116211 55.062866 81.747459 56.0499 129.176315 57.071133 131.081635 58.064697 100.401207 62.024544 100.879517 68.048592 112.33271 69.033203 173.171768 69.057495 137.40918 69.070297 580.124939 70.065117 312.960052 71.072929 109.452972 71.085152 82.099525 73.028534 207.280884 74.023735 1742.888672 74.033035 93.858101 82.06488 95.366737 84.080917 630.014771 86.096535 740.633911 88.039688 502.054535 91.055275 139.860657 94.063522 96.526199 95.049889 94.399055 97.065323 96.922852 103.018166 926.811218 103.041992 115.263451 104.049332 571.983398 104.063179 66.896095 105.033745 1001.790527 105.068787 68.484634 106.065079 1269.779053 110.060089 102.771286 112.075142 292.350861 117.058167 78.419449 118.040756 233.890045 118.064903 749.019287 120.082191 127.878548 122.059387 156.373734 123.068802 239.725311 129.069321 75.875229 130.064865 611.076172 130.076797 72.685287 130.086456 1032.489746 131.049103 286.936584 131.072601 6822.631836 131.899399 72.273438 132.044327 27198.134766 132.056961 397.519287 133.064224 80.084824 134.060822 397.228577 135.068008 1126.665771 138.053696 248.188339 144.044815 106.140053 144.080704 94.441208 145.086197 262.983063 145.090866 91.806641 146.059998 791.06665 147.055893 83.59201 148.041321 121.343124 148.075241 140.490585 150.054718 136.640839 150.078247 391.819733 151.063263 83.140724 157.087891 2091.046875 157.098053 81.015404 158.06015 862.714294 159.103622 2011.107422 160.075577 3743.544922 160.111984 8321.583008 161.125473 67.800224 161.138351 69.277328 172.07579 212.839844 173.046616 388.088165 174.11499 76.758598 175.086151 188.461899 176.070038 403.5065 178.049438 166.186096 179.055069 88.007118 186.091537 11920.135742 186.100479 112.478409 187.103226 122.165428 187.119354 103.397621 188.109604 250.52092 188.120804 90.258583 188.130753 4406.081543 188.147202 62.647587 189.115234 224.557236 190.110886 197.683121 190.12326 123.250061 191.058807 157.494141 202.085632 306.24585 203.118515 626.16333 204.09993 420.687164 214.054779 294.91275 215.118286 1339.01123 217.133057 1532.053467 217.145187 106.4664 229.063583 103.820961 243.148712 558.872131 245.128845 242.928787 245.163803 493.353149 246.130508 79.328506 255.07753 179.600586 261.112946 74.436409 261.122986 1735.813354 263.139069 642.458801 269.094971 2358.758789 271.14093 134.376694 271.179504 1029.796021 271.194427 105.64904 273.196747 1353.323853 283.111084 436.796326 289.138428 71.830864 289.15506 63113.433594 289.174988 885.871155 289.649384 76.045341 289.660095 97.449455 290.17157 72.73687 290.189362 69.127571 296.114716 115.475685 315.170105 4753.26709 316.169312 279.110016 317.186188 49627.761719 317.208038 674.083618 318.15451 66.479111 318.206177 136.438019 320.18692 68.94529 322.131409 118.677979 335.158691 316.71048 335.164429 116.864677 346.211273 164.083084 354.179016 120.80069 406.180664 193.891327 414.147888 4650.611816 432.158691 43852.183594 432.183716 359.809509 436.154388 184.333191 545.242676 326.143677 563.250488 806.48468 END IONS BEGIN IONS TITLE=CCMSLIB00016268530 PEPMASS=420.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zalospirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2 INCHIAUX=AERLHOTUXIJQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268530 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268530 SCANS=4627 44.049732 373.331451 55.054661 411.101166 56.049702 126.953247 67.055389 116.83461 68.04911 91.190514 70.064728 130.938599 72.081467 69.514305 78.033455 531.318176 79.029449 708.196045 79.052864 172.978363 80.013069 212.211456 80.049835 772.718201 81.045158 558.131165 82.028961 476.857605 91.053894 846.110229 95.060364 1764.496094 98.02372 1401.247681 103.054222 494.032104 105.045685 236.16539 105.069679 635.760925 106.039726 273.169556 108.055038 184.662247 110.023407 11504.745117 110.035004 308.752258 115.053711 139.784363 117.069633 1934.337036 120.055801 319.263763 122.047127 68.715981 122.071083 51510.425781 122.085205 499.824829 122.093452 25.071878 122.791565 27.395674 124.036743 90.697838 128.061844 413.072571 129.069824 1090.581909 131.085495 984.547424 133.062973 312.396362 136.085098 134.043259 141.071579 342.637146 143.074997 76.492676 143.084305 302.640594 148.086761 7112.512695 149.081238 236.126297 150.102783 5260.848145 152.070511 5298.257812 152.07959 95.212143 165.114471 248.052307 186.090622 218.450104 195.112534 1694.484131 202.086838 719.26239 214.085876 1434.186157 219.160309 124.417305 256.132568 4044.220459 256.146606 207.193329 299.175171 3269.201172 316.177216 10201.268555 316.195892 103.647591 316.222992 39.143757 317.202118 32.766224 325.189545 299.447174 377.194733 255.418549 378.200592 53.233776 418.226685 91.108162 420.160492 47.794838 420.23941 31010.15625 420.383636 15.884857 420.462036 15.953245 422.504211 31.025124 END IONS BEGIN IONS TITLE=CCMSLIB00016268531 PEPMASS=559.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olmesartan medoxomil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268531 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268531 SCANS=4628 43.018188 204.978363 54.033676 50.583294 67.041199 104.537125 69.033379 63.773109 77.038063 247.243317 79.054153 176.340546 80.049461 389.351196 94.066849 36.584354 104.049332 41.717163 105.045197 85.884933 108.042831 40.262287 113.022827 201.042068 115.054703 135.641357 116.048286 27.604967 116.057739 42.967739 117.058846 29.259491 129.044861 289.223328 129.067841 30.024973 130.073181 31.841204 134.082596 28.893799 140.04982 320.149292 141.070068 74.095512 149.108139 31.128052 150.091019 39.651035 151.122192 179.08522 152.061218 144.000076 153.06955 1037.996826 153.077133 82.053787 163.055191 141.392929 163.122711 157.382187 165.069016 55.396126 166.064499 86.077469 166.072784 33.224495 166.079041 42.034332 167.072235 188.80014 167.085495 77.588203 177.069336 63.219013 177.102264 4681.716797 177.116211 96.053093 178.06572 392.249573 178.077667 3568.51416 178.088776 54.535252 178.096237 44.27697 179.05571 48.860214 179.065506 27.377054 179.097137 139.02153 180.080597 3125.400391 180.090073 256.079193 181.074844 43.359932 190.064911 1956.849854 190.073669 30.276438 191.086334 81.931366 192.080795 2196.056152 193.064774 75.872215 193.090469 53.332783 193.103561 39.623821 195.112915 3112.324951 204.093918 120.850853 205.074936 173.124222 205.085251 49.669907 205.100693 284.40741 206.083817 1101.97522 206.095901 316.922516 207.078461 40.836861 207.091843 38080.847656 207.102829 79.752419 207.110489 172.817169 207.975815 27.321636 208.076126 73.501686 208.082642 71.43425 208.105576 64.169556 209.094223 82.448723 213.124039 193.691101 219.116028 52.253841 220.075424 43.841129 221.068451 33.585194 221.110764 51.275555 225.101349 60.274723 230.096359 74.376755 232.099884 71.648422 233.070175 43.332268 233.107574 782.00885 234.088882 106.785629 234.097046 55.043926 235.097763 6154.607422 245.106842 62.585297 247.110306 71.064209 247.123169 284.701111 248.110077 31.816916 249.102997 113.017609 260.105774 72.405159 275.117859 1572.269775 307.128815 37.579948 319.105255 46.456669 319.11087 30.561546 320.107025 48.853668 325.152618 28.496403 327.181702 68.476051 328.193237 211.515594 340.177582 47.505962 341.18335 30.441811 347.114258 73.728394 357.207001 315.694824 358.203796 92.746758 368.156464 28.645884 368.174255 211.335358 369.155273 58.282822 369.15979 121.657333 370.16214 63.434967 383.183716 129.508621 383.188477 380.026398 384.185883 81.528931 386.178467 35.256397 386.186676 117.905159 387.188629 92.738655 401.197174 207.5383 411.190765 81.47319 429.202759 1493.668091 430.210663 73.658752 542.226074 33.320908 END IONS BEGIN IONS TITLE=CCMSLIB00016268532 PEPMASS=526.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=virginiamycin m1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1 INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34) INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268532 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268532 SCANS=4629 41.039768 155.526688 43.017937 66.020195 55.017792 124.956848 55.054253 290.162994 67.054306 2739.90918 68.049461 274.258942 68.997528 217.212555 69.070038 229.41272 70.064934 73.51664 73.06353 49.696671 77.039108 275.233795 79.05397 654.132935 80.012589 120.584763 80.062225 55.479103 81.069832 2066.472656 83.086121 45.680744 91.054451 481.383942 92.04969 78.021088 93.070053 1244.265381 94.065353 132.980743 95.049171 574.30603 95.058411 94.085907 95.086044 848.119385 96.044228 2139.811279 96.052299 57.829281 98.059921 338.482727 103.054749 157.058884 105.07003 3369.071289 105.078011 48.114403 106.065521 169.286041 107.049385 147.029755 107.085678 393.925598 108.081284 793.9552 109.064201 1442.641235 109.071815 98.275505 109.101112 7731.489258 109.111351 153.590424 110.02401 694.068787 114.054581 1019.187866 119.08493 378.93338 119.088509 163.479462 121.064713 720.572693 121.076439 48.401756 122.096214 452.001984 128.035843 87.706612 129.070969 246.061523 131.085617 184.643326 132.080566 510.448517 133.065002 4491.211914 133.073227 46.255013 136.003403 397.920715 137.095551 1410.835571 138.054993 66.608727 144.081787 175.55455 145.062576 133.112564 145.102509 106.137428 146.097778 211.100098 147.080078 665.020081 148.03746 50.682518 149.068481 47.241959 149.075455 68.558311 150.091553 1322.181763 150.10141 92.875351 151.07489 138.279678 152.03537 177.366821 154.013504 584.159973 154.122925 386.903473 158.097824 131.579712 159.08046 140.371292 162.089218 71.840324 166.061966 223.78714 174.091736 254.196884 176.069077 60.991821 177.066574 201.569458 178.012299 190.933578 180.031464 68.494011 184.074524 60.343376 186.09024 476.518219 188.107437 102.701843 191.045105 87.903389 196.024902 60.714588 196.074524 77.940117 200.069763 153.716003 200.106049 115.268929 203.047302 100.344612 205.060074 1088.238037 214.087082 357.88623 214.102371 67.499969 216.103455 113.994255 219.078201 63.573845 220.059433 99.134674 221.091217 101.174141 222.124802 59.930481 226.158783 69.280029 228.100555 139.750641 231.039871 1057.438721 232.098389 77.342346 241.096527 263.720581 242.0802 1169.21167 247.071915 436.14621 249.051361 306.970612 258.078308 87.44825 259.070892 175.821915 259.104614 249.731171 259.111755 152.301819 260.092407 438.060059 265.083405 76.309525 267.148468 67.840752 268.168396 192.380753 271.072083 210.769211 271.078979 59.245476 285.120453 67.536682 286.175385 101.724396 293.127167 85.47113 295.105438 47.61338 297.122589 52.375072 308.138275 134.831268 309.122894 197.719818 310.15448 514.854553 310.164307 91.875793 311.101135 64.815521 311.14093 590.582336 319.10556 211.786545 325.117798 933.418945 326.114319 110.709579 326.128601 64.354988 326.148499 101.056526 328.15863 67.818359 328.167297 66.90126 336.134033 534.35022 337.118683 1791.133301 351.205841 73.875511 354.144623 580.541138 355.130005 1196.03479 372.154572 254.118576 373.139404 249.678024 395.188385 52.378067 395.199097 431.298737 461.205078 51.9935 END IONS BEGIN IONS TITLE=CCMSLIB00016268533 PEPMASS=519.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betamethasone butyrate propionate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3 INCHIAUX=VXOWJCTXWVWLLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268533 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268533 SCANS=4630 41.038692 178.852478 43.018265 575.326111 43.054474 623.304016 55.054077 500.933655 57.033539 18584.626953 67.054253 343.831543 69.033623 225.861511 69.070061 405.932007 71.049255 663.447083 77.038033 390.587769 79.054527 430.141083 81.069572 446.115021 83.049759 177.872147 91.054047 1477.894287 93.069969 1878.412842 95.050194 214.556732 95.085754 1839.240723 97.064972 244.002411 103.054855 145.091431 105.069664 2326.133789 107.048187 173.584824 107.085785 4390.526855 109.065033 237.553955 109.101456 1236.39978 111.079681 132.33812 115.039055 1234.725708 115.05365 421.548737 115.07531 129.987869 117.069572 784.701599 119.085304 2816.548096 121.064842 4261.419434 121.100929 1455.703735 123.080132 1404.264526 123.116959 235.121109 125.05999 246.428909 128.061295 422.712311 131.08606 1201.942017 133.063797 288.604401 133.101654 1467.823608 135.080429 4585.066406 137.096146 655.849548 141.069839 341.033112 143.085663 1222.796631 145.064453 1165.074829 145.100998 943.254578 147.080536 7960.029785 148.094543 160.798172 149.095428 1770.659912 151.075714 126.487999 151.11116 143.208664 153.069962 155.056152 153.090439 1747.986938 155.085968 380.446381 157.101501 860.423279 158.07164 458.141388 159.080139 3404.689941 159.090607 183.00354 161.095703 1832.929199 163.075272 259.479645 163.110611 177.469772 167.086929 107.914131 167.107391 1793.118408 169.065048 425.047699 169.101807 236.479401 171.080246 3454.601562 171.116196 379.01178 173.096115 2432.485352 175.112015 336.564056 177.088455 587.018494 179.085846 276.58313 183.081329 245.848785 183.117355 222.543716 185.059204 294.412842 185.095444 3060.029297 187.073517 1147.231812 187.109894 368.573059 189.091721 335.993408 193.097229 136.523865 195.08049 179.666687 195.116211 140.388474 197.094727 925.532227 199.074631 254.314499 199.111862 253.589767 205.102463 268.628021 208.088898 141.91095 209.09523 494.358765 211.111801 737.805603 211.120148 172.97467 213.09227 251.080704 213.127182 519.542297 215.1073 195.949692 218.109085 93.329773 221.095657 1088.362427 223.111298 1537.472534 224.110626 140.276123 230.108337 169.32019 231.117737 282.950531 233.096497 180.282333 235.113373 905.829224 237.127579 750.643066 237.160995 107.537819 239.106613 739.799561 239.142563 234.912415 243.114105 150.929001 244.122543 166.8479 247.14653 129.61525 248.117966 539.347717 249.125702 957.966614 249.165314 176.692963 251.143463 365.324493 253.121231 177.353088 253.158813 428.787781 259.11145 352.37619 259.148102 124.71096 261.126831 1046.506592 263.106476 229.492813 263.142365 2339.32959 267.137848 151.159256 267.174194 172.178925 272.120392 317.423981 273.161072 213.04245 274.135437 304.815369 275.142822 1179.285278 277.123688 320.724609 277.158417 3235.165039 279.139526 405.628296 279.17395 7875.683105 281.153076 415.035065 283.149323 159.384186 286.131714 373.932526 289.159271 937.352173 290.130219 304.568817 291.173462 4912.264648 293.152191 245.982376 295.168579 1421.050171 296.179199 185.820206 301.146332 138.087234 301.157074 3199.302979 304.146851 446.578766 306.161133 736.563293 309.185242 652.258484 311.162811 212.656769 319.169098 3556.549805 320.16629 135.522797 325.180542 266.969055 327.19281 157.481293 337.179199 3022.746826 355.192383 941.555359 375.196106 409.514832 393.206848 534.302185 END IONS BEGIN IONS TITLE=CCMSLIB00016268534 PEPMASS=541.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betamethasone butyrate propionate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3 INCHIAUX=VXOWJCTXWVWLLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268534 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268534 SCANS=4631 29.985323 11.0 43.02206 154.0 59.048309 53.0 122.767731 11.0 189.12912 77.0 405.310028 11.0 433.197571 133.0 433.246582 75.0 453.203644 142.0 626.534912 11.0 725.80835 11.0 922.627014 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268535 PEPMASS=368.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cipropride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)NCC2CCCN2CC2CC2)cc(S(N)(=O)=O)cc1 INCHI=InChI=1S/C17H25N3O4S/c1-24-16-7-6-14(25(18,22)23)9-15(16)17(21)19-10-13-3-2-8-20(13)11-12-4-5-12/h6-7,9,12-13H,2-5,8,10-11H2,1H3,(H,19,21)(H2,18,22,23) INCHIAUX=BTYDXWCTJDAEHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268535 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268535 SCANS=4632 55.050564 1852.353394 56.046448 279.878967 84.079056 2247.396484 124.111603 365.91037 138.127563 877.979797 214.016663 1228.961182 END IONS BEGIN IONS TITLE=CCMSLIB00016268536 PEPMASS=272.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHA-543613 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CN2CCC1CC2)c1ncc2occc2c1 INCHI=InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19) INCHIAUX=IPKZCLGGYKRDES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268536 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268536 SCANS=4633 37.264408 58.872723 39.017105 172.25737 40.013233 52.538265 41.019691 68.378571 41.032948 527.598633 42.028652 1075.431396 43.01482 41.681633 44.044544 471.791565 53.03511 279.028809 54.029827 342.780945 55.050564 1866.85791 56.046104 1419.603516 63.019878 412.972382 65.035393 290.522797 67.039658 290.474182 67.050819 360.574432 68.047195 1706.180908 69.067398 264.347321 70.062492 212.163422 77.037323 646.965515 79.052528 2012.722778 79.059937 94.067673 80.047058 557.202576 80.053368 90.706078 81.0681 3954.925049 82.063286 5333.11377 83.048782 103.259483 84.07991 511.248474 90.031433 148.859863 91.053322 714.479431 93.055481 74.681328 93.068352 556.52002 94.064034 460.835602 95.071693 1575.490234 98.094978 139.667465 108.080055 636.609192 110.095665 8934.53418 110.10775 35.513603 118.028214 9387.308594 118.041054 64.203682 118.989944 18.845081 120.044182 1175.60083 126.089775 82.462624 128.1064 2022.351318 128.122208 19.730101 132.044403 168.486786 136.038879 1746.49231 136.073959 16.717056 145.039597 1342.029053 146.023285 2253.169189 148.040024 82.00708 153.102264 325.813965 163.050537 683.43634 164.03334 152.94426 175.050446 412.556671 191.082794 98.023079 199.087708 313.417725 211.08699 160.404739 213.101166 56.6082 225.101074 281.365784 229.098572 179.632492 237.099655 43.98531 243.111313 71.078217 244.14418 250.214539 254.128784 2185.155029 255.113449 365.761505 272.139191 18612.623047 272.15921 155.438217 273.132446 146.122559 END IONS BEGIN IONS TITLE=CCMSLIB00016268537 PEPMASS=432.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tiodazosin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc2c1 INCHI=InChI=1S/C18H21N7O4S/c1-27-12-8-10-11(9-13(12)28-2)20-17(21-14(10)19)25-6-4-24(5-7-25)16(26)15-22-23-18(29-15)30-3/h8-9H,4-7H2,1-3H3,(H2,19,20,21) INCHIAUX=MULPYFRDYRZMDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268537 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268537 SCANS=4634 42.029217 152.630707 44.044891 77.539963 54.0313 152.334808 68.046791 196.749405 69.990067 329.101562 70.026741 408.308746 70.062668 779.691223 75.024353 277.672211 85.07515 70.786156 95.058502 133.198746 106.051743 60.010822 112.050034 68.647957 113.0364 206.682449 113.070114 457.870483 139.050293 310.879974 173.082794 91.079926 177.065796 234.120956 178.083527 201.57457 188.048035 126.527 189.063965 225.170547 204.076721 883.295837 205.095078 835.567383 220.106781 82.822906 221.107071 429.487335 229.110672 295.419006 232.094849 195.430588 232.10965 137.131775 233.101883 509.991547 245.101685 667.641663 247.119034 1925.708618 257.095825 212.248459 257.105316 567.367432 272.113953 266.573975 273.13446 1224.136841 274.128998 2784.456299 285.12207 186.110992 286.12973 467.360596 288.144684 1591.66748 300.109833 1394.175659 300.144958 2584.398193 315.156433 89.892006 316.140503 11503.095703 328.141937 153.347763 343.114136 1606.581909 343.151489 5770.456543 357.133362 153.853119 359.146454 7663.267578 359.165405 96.213844 376.142242 1024.408447 416.117798 65.933037 432.144745 13443.973633 432.16861 234.797699 433.568909 39.457897 END IONS BEGIN IONS TITLE=CCMSLIB00016268538 PEPMASS=460.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL418416 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1 INCHI=InChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32) INCHIAUX=XBBWPKPECQYWAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268538 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268538 SCANS=4635 44.044582 159.431381 46.060467 458.316833 69.067795 65.867805 93.057175 42.041355 94.06089 110.531906 152.060211 61.105343 155.08493 55.424408 165.066757 38.096893 166.066391 98.236679 168.057419 174.112823 168.080963 1075.708252 170.06073 46.406609 180.081711 54.268757 183.078506 146.221664 193.052368 96.555092 194.060257 554.732361 196.05249 628.335815 196.07579 4954.050781 196.093246 51.060726 197.072159 85.654282 197.106674 210.314331 211.074905 5349.640137 211.091507 42.46199 221.045364 42.006001 222.056137 962.535706 226.086594 79.080185 228.101517 4781.336426 228.116943 31.218904 236.072479 40.773605 254.080658 3772.555908 264.136353 135.71666 267.112823 483.490814 267.125946 56.850708 279.137939 2976.592285 279.150299 50.887589 279.158997 68.980988 281.128082 99.378304 290.115204 16.350218 296.164856 959.826599 296.17572 33.588646 296.1875 19.304499 297.161804 76.129768 299.139374 3435.411377 299.149902 23.485744 299.181427 11.826601 321.154266 28.469751 322.144012 2262.820801 324.141357 69.876411 335.175629 405.99231 335.20285 34.236553 367.201111 8231.160156 367.226044 89.280357 367.231506 13.586198 368.191071 30.40346 368.745789 20.750443 392.194458 57.224136 END IONS BEGIN IONS TITLE=CCMSLIB00016268539 PEPMASS=280.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sibutramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1 INCHI=InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3 INCHIAUX=UNAANXDKBXWMLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268539 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268539 SCANS=4636 38.009739 82.015045 39.017933 116.418701 41.033184 508.566681 46.060764 1281.584839 46.064957 86.168716 53.035183 115.211891 55.050751 2915.593506 57.066063 290.180725 63.020023 168.046692 67.037201 79.417358 67.051735 878.775452 69.06752 813.607849 72.981529 111.183266 77.037048 1141.967896 79.053314 291.90979 81.06797 536.548218 83.083038 243.685303 89.037117 1963.3396 95.084534 84.233521 97.10022 248.095886 98.998589 1148.828125 100.995239 74.221207 103.00209 63.504017 103.0532 4780.166504 104.061142 337.437897 105.043541 19.518896 109.100723 153.188232 110.10376 87.037239 113.014565 49.49752 115.054085 1791.789917 116.061218 2201.217773 116.069183 22.620241 116.082932 83.398743 125.014687 33912.785156 125.022713 111.385063 125.02845 122.861649 125.092247 20.136734 125.69194 16.588772 125.847824 28.221659 125.90522 15.161491 125.965881 21.718599 126.027893 34.116192 126.034576 87.899971 126.224297 10.264464 127.011589 2063.575684 127.051682 38.060184 128.061264 114.485397 129.069427 601.926819 139.018005 36.642944 139.030548 4021.34375 143.084427 184.185486 151.03067 1014.901733 153.024475 117.492416 153.046936 638.193726 165.046768 530.218689 179.062943 358.932953 END IONS BEGIN IONS TITLE=CCMSLIB00016268540 PEPMASS=446.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=THIOPROPAZATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3 INCHIAUX=AIUHRQHVWSUTGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268540 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268540 SCANS=4637 42.028381 236.079971 43.013004 473.987457 44.044014 83.882263 56.046127 387.427551 58.060902 185.745667 68.046165 175.494751 70.062889 3522.102295 72.079254 104.705833 74.058212 131.150833 82.063446 819.440186 83.058266 235.943466 84.079559 1306.799438 86.058075 68.812691 86.095619 489.83136 87.042664 9800.822266 87.052254 58.678555 87.60656 14.634086 88.074654 88.589699 88.919167 22.682829 94.063095 109.981277 96.068008 91.304031 96.080551 178.595367 97.074738 3281.201904 97.081352 127.385391 97.088226 54.059376 98.059937 27.202374 98.082741 12376.914062 98.095131 1360.630737 98.103256 63.755699 98.716377 16.73155 98.95488 15.974132 99.082558 143.603333 99.10257 127.329155 99.115433 16.618559 99.359306 24.752569 100.074959 375.005463 110.082642 457.298004 110.094955 45.325069 111.104637 60.486656 112.074448 87.390411 112.098686 436.801697 116.070488 135.085464 125.106895 3267.495605 126.120651 95.13385 127.12262 430.81369 128.094162 73.039734 130.087372 80.328773 139.122177 183.372955 141.138504 153.358566 142.085098 372.618378 142.091385 80.654243 143.117996 1073.90918 143.126831 49.774597 153.138107 308.324402 170.105423 972.532104 171.151047 72.472198 185.128082 9233.087891 185.143372 63.4776 185.255371 11.318 187.144089 57.861961 206.099823 110.494972 211.046005 224.017975 213.033005 93.790176 213.159836 12112.425781 213.179535 14.414017 214.042175 511.244385 214.112946 23.683516 214.387192 14.736485 233.005295 226.07457 239.076645 967.04657 246.01355 2180.575195 274.043823 661.507446 276.042877 129.13295 386.145325 250.279205 388.154938 35.669777 404.158356 74.091927 445.538147 35.511459 446.166138 3082.464844 446.189514 79.67189 447.211823 51.661026 END IONS BEGIN IONS TITLE=CCMSLIB00016268541 PEPMASS=584.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161210 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc2c(cc(N(CCC)C(=O)c3ccccc3)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C35H33N7O2/c1-3-10-32-36-31-20-19-27(41(21-4-2)34(43)26-11-6-5-7-12-26)22-30(31)35(44)42(32)23-24-15-17-25(18-16-24)28-13-8-9-14-29(28)33-37-39-40-38-33/h5-9,11-20,22H,3-4,10,21,23H2,1-2H3,(H,37,38,39,40) INCHIAUX=DTBIJRIADBXRMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268541 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268541 SCANS=4638 77.036369 152.110382 104.048592 3822.597656 104.061211 136.370132 105.032372 1663.630615 115.052719 95.268623 129.04422 305.624054 140.049255 299.464294 146.095673 1669.069458 153.070877 585.626709 165.068008 346.814758 168.069626 78.528366 178.064026 432.2883 178.077423 628.954041 179.061569 166.254349 180.080841 4591.935547 190.065552 1554.389282 192.062149 140.607285 192.067856 438.915283 192.09848 94.361244 196.07373 72.650719 205.075363 645.52063 205.097885 498.311432 206.083832 2102.365479 207.053802 14.853724 207.091263 18274.285156 207.109253 156.122345 208.074997 478.430542 235.097733 589.246582 311.117798 987.811462 350.186188 3281.525879 END IONS BEGIN IONS TITLE=CCMSLIB00016268542 PEPMASS=379.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=99957-90-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCSSCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12 INCHI=InChI=1S/C21H30O2S2/c1-3-24-25-13-21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h12,16-18H,3-11,13H2,1-2H3 INCHIAUX=RCEOCOMZMSAAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268542 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268542 SCANS=4639 43.012409 154.65361 55.01437 244.36322 55.050446 1368.275635 55.058716 119.814064 61.008812 399.084656 67.051712 753.044861 73.062675 607.368713 78.965126 6905.311035 79.052467 531.998291 80.96035 93.067589 81.067963 382.650665 83.046654 400.261719 91.052872 804.123779 93.068916 982.845032 95.048462 312.459259 95.083748 480.386414 96.055473 1179.478882 97.0093 1732.472412 97.016426 110.543694 105.068443 725.421326 106.997932 1290.631104 107.049133 1212.166992 107.084267 317.038147 109.064484 655.393433 109.099808 351.366394 111.025345 1375.552124 115.053406 85.208466 117.070686 252.789566 119.084541 517.160645 121.063873 759.101868 121.102608 140.135178 123.079628 1004.399841 125.040337 527.218689 127.055573 136.208466 128.060379 398.05896 129.036972 154.839325 131.085159 505.875977 133.063797 358.833649 133.101639 270.005676 135.116852 86.529587 137.04245 114.97747 139.05864 62.140873 141.069641 224.248062 143.08522 644.814514 145.062881 138.853439 145.101486 414.796722 147.080688 192.357758 149.042175 143.664764 151.112534 117.36618 153.036316 1668.307617 155.084274 343.444916 157.066818 194.504105 157.100998 334.687073 159.079865 200.718246 159.117065 451.943787 166.071732 57.304276 171.117416 184.197311 179.083618 49.63382 179.08992 123.106964 181.101532 140.109924 183.116104 264.957672 187.054535 99.723938 189.128677 106.391449 191.084702 104.774689 195.11731 408.284485 197.096619 76.628128 197.130859 282.044891 199.109848 105.253525 201.128632 251.520935 203.086899 139.580338 205.064926 109.07328 207.115738 70.58876 209.131424 193.966095 213.128052 352.763306 221.101395 71.805641 223.149506 203.661819 225.124115 231.957672 227.145615 189.622437 227.178543 50.67046 232.125336 166.256256 235.154251 237.101273 237.158249 91.402824 238.134216 154.659088 239.087799 107.371872 241.103546 138.098541 241.158997 241.290161 245.099213 182.109695 247.147949 395.757416 253.158249 817.24762 257.102814 82.828178 257.13678 261.774689 259.115784 405.949249 265.1586 720.308228 267.174805 232.0 270.16156 128.129501 271.11673 70.75489 271.167572 607.163879 273.126587 177.200043 275.147705 750.731567 281.136292 231.264679 283.166656 365.026276 289.158264 106.88166 299.146973 938.555054 317.156921 2806.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016268543 PEPMASS=318.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163457 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1c(F)cc(N2CC(CN)OC2=O)cc1)S(C)(=O)=O INCHI=InChI=1S/C12H16FN3O4S/c1-15(21(2,18)19)11-4-3-8(5-10(11)13)16-7-9(6-14)20-12(16)17/h3-5,9H,6-7,14H2,1-2H3 INCHIAUX=HLSGLDUYMJPINH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268543 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268543 SCANS=4640 56.045742 2201.108398 75.020859 62.639534 78.032028 318.405182 92.049805 68.105972 97.042679 49.764835 104.049072 371.494995 109.045135 60.723679 111.04731 198.487518 122.037491 240.538605 123.04715 780.601868 126.070847 112.356155 135.049103 97.762314 137.064133 165.955933 138.059082 169.436569 139.066635 453.19101 139.073975 90.6996 148.055038 179.605255 149.063507 189.684204 151.066483 1609.025635 153.082077 604.81366 153.608398 25.768116 165.083374 673.030579 177.083374 463.55307 194.107391 41.995117 231.060944 108.541336 238.09845 613.404297 239.089325 38.008099 END IONS BEGIN IONS TITLE=CCMSLIB00016268544 PEPMASS=340.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163457 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1c(F)cc(N2CC(CN)OC2=O)cc1)S(C)(=O)=O INCHI=InChI=1S/C12H16FN3O4S/c1-15(21(2,18)19)11-4-3-8(5-10(11)13)16-7-9(6-14)20-12(16)17/h3-5,9H,6-7,14H2,1-2H3 INCHIAUX=HLSGLDUYMJPINH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268544 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268544 SCANS=4641 75.040825 23.0 79.017593 85.0 101.949867 57.0 110.374702 84.0 183.955856 75.0 219.02681 78.0 259.096161 31.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268545 PEPMASS=384.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Anagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn2cc(C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N)cnc2c1 INCHI=InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28) INCHIAUX=LDXYBEHACFJIEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268545 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268545 SCANS=4642 64.015488 215.099548 70.062904 1223.67981 78.03196 124.138443 81.042961 454.030365 84.07914 297.22641 91.028214 456.09848 97.074615 5092.245117 97.085846 206.097916 104.049049 137.558517 105.043968 2421.673096 106.027481 148.634567 106.281212 31.317719 108.055069 381.611633 124.073753 82.900284 127.086426 82.73188 132.055008 9039.34375 133.039001 969.05426 133.05275 240.90329 134.068192 125.154831 147.042023 142.051422 154.096832 596.59491 159.066025 25.257118 160.007141 68.519783 160.050125 59890.894531 160.065933 406.206512 160.415833 39.170486 160.821976 23.351875 160.85672 13.952771 161.182266 27.112885 161.389359 16.465534 162.066162 1091.217529 188.070129 362.54306 188.081619 201.756042 190.095459 66.069862 214.098618 168.404541 231.123871 8649.504883 260.153961 23.715103 366.199799 302.917877 366.207214 29.954866 END IONS BEGIN IONS TITLE=CCMSLIB00016268546 PEPMASS=449.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=M-83 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12 INCHI=InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29) INCHIAUX=HNTGDFCASLOZEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268546 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268546 SCANS=4643 23.850164 111.0 81.052238 130.0 152.064758 106.0 153.07196 472.860596 153.723267 21.0 154.249481 12.0 164.058228 82.0 166.076096 82.0 167.070053 210.0 167.921021 100.0 177.102158 607.0 178.075439 761.844543 179.002869 22.0 179.07222 29.0 179.086304 151.0 180.080109 1286.5 187.158569 23.0 190.064667 778.969421 190.1073 89.0 192.030792 38.0 192.067154 129.0 192.111328 28.0 193.085632 97.0 194.410446 87.0 195.109634 190.0 205.077469 142.0 206.088165 110.0 207.047943 36.0 207.0914 5841.932617 207.11348 63.0 207.79213 25.0 208.086548 123.0 208.326782 50.0 211.094742 123.0 211.501114 40.0 216.39888 24.0 220.561264 11.0 225.104843 176.0 235.097076 672.223572 236.108673 97.0 248.114227 119.0 292.079376 70.0 296.133057 79.0 306.118683 177.0 306.126923 27.0 307.097748 97.0 312.127411 67.0 316.113525 110.0 333.113098 86.0 334.117126 328.0 334.970306 11.0 356.108063 106.0 366.14566 363.0 366.590088 44.0 369.183777 57.0 374.103912 76.0 431.193115 108.0 449.150665 112.0 577.476807 20.0 649.030029 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268547 PEPMASS=427.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=M-83 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12 INCHI=InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29) INCHIAUX=HNTGDFCASLOZEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268547 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268547 SCANS=4644 65.034546 59.905254 67.05056 64.317947 79.052498 84.670784 84.043419 73.048615 86.058876 40.012989 107.047813 106.306595 108.043541 155.667496 109.0513 167.747482 131.059006 69.429276 132.067825 438.8013 144.045517 102.873322 146.058731 111.369591 172.039627 34.495029 174.054092 125.278069 202.047867 59.671085 207.097977 26.374222 215.081009 450.326019 226.076736 37.686989 227.081299 107.195297 240.073441 63.81736 241.083191 135.769928 261.102264 78.072578 277.096405 63.193604 280.086731 169.070114 288.113525 46.841129 290.128571 42.350887 291.114349 112.855988 293.087769 85.679138 304.107758 98.451424 306.089966 19.250473 306.120941 209.106537 307.107758 356.434906 308.081512 143.83046 308.141754 58.297237 315.100006 132.526215 316.109711 987.32019 317.114899 1350.690063 318.093719 134.276596 318.12854 75.920647 321.11087 258.192352 323.104797 172.302994 332.103302 206.306763 333.112793 708.66803 334.089661 50.559326 334.118256 3852.133301 335.139923 62.846325 336.136475 555.152222 338.15274 256.747223 338.161621 24.411451 349.119751 112.664925 351.119202 126.367905 366.142975 601.094055 END IONS BEGIN IONS TITLE=CCMSLIB00016268548 PEPMASS=514.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XPH88BHQ45 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cc(F)ccc2)c1C1CC1 INCHI=InChI=1S/C27H29F2N3O5/c28-19-8-6-18(7-9-19)26-31-24(27(37)30-15-16-2-1-3-20(29)12-16)25(17-4-5-17)32(26)11-10-21(33)13-22(34)14-23(35)36/h1-3,6-9,12,17,21-22,33-34H,4-5,10-11,13-15H2,(H,30,37)(H,35,36) INCHIAUX=MTCOKKTVNVFMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268548 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268548 SCANS=4645 43.013546 316.490845 45.028683 47.959423 53.035172 237.078873 55.051266 296.86142 69.030388 92.36525 71.011131 583.815491 71.04657 145.620468 79.051193 147.030563 80.047653 335.763306 81.031761 35.067444 83.047363 371.4935 85.026634 287.291687 89.022865 267.587036 92.048035 100.032578 94.063156 382.912811 95.0485 86.540108 99.041786 43.130135 101.058403 257.052673 101.063713 59.707439 109.044067 281.068878 109.066826 17.935884 110.060043 111.832039 113.022385 276.712158 120.044327 191.963303 122.040039 189.25621 123.02404 242.421265 141.05249 256.150757 145.038284 194.502396 152.074097 70.4879 201.081772 551.336975 213.084671 54.098763 215.064529 72.592766 229.076813 1354.348999 229.080917 26.11952 231.09317 770.327515 241.076675 1010.354065 241.085892 46.18457 247.087738 243.698654 257.108582 139.129303 259.08783 72.127205 267.091766 511.837433 280.09729 23.364529 283.115051 91.608879 285.102051 262.698029 287.121887 207.65979 293.108704 55.434692 301.133972 3613.742676 301.165131 22.494524 311.118195 92.989395 327.144653 23.811541 327.15213 463.318359 329.127869 1021.210327 335.118073 130.509872 344.146942 122.758583 345.158661 381.205963 353.127228 236.977722 361.157623 89.308533 371.139313 1523.250732 389.151855 6811.52832 389.174835 24.966295 407.162201 59.85128 514.212952 94.73748 END IONS BEGIN IONS TITLE=CCMSLIB00016268549 PEPMASS=536.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XPH88BHQ45 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(O)CC(O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cc(F)ccc2)c1C1CC1 INCHI=InChI=1S/C27H29F2N3O5/c28-19-8-6-18(7-9-19)26-31-24(27(37)30-15-16-2-1-3-20(29)12-16)25(17-4-5-17)32(26)11-10-21(33)13-22(34)14-23(35)36/h1-3,6-9,12,17,21-22,33-34H,4-5,10-11,13-15H2,(H,30,37)(H,35,36) INCHIAUX=MTCOKKTVNVFMCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268549 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268549 SCANS=4646 432.151611 42.152287 474.196777 70.476082 476.180756 13.650192 536.195862 653.25531 536.22467 67.552048 END IONS BEGIN IONS TITLE=CCMSLIB00016268550 PEPMASS=457.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZD-1611 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1 INCHI=InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28) INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268550 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268550 SCANS=4647 55.050945 151.472061 56.045498 23.206213 67.026001 460.106873 69.054543 15.07419 70.062653 22.728155 80.034492 58.595154 83.058334 104.409172 84.079941 62.451633 88.075111 13.839715 93.043404 194.630875 94.050568 408.422974 96.054123 458.983673 97.074867 21.576584 98.094063 58.214645 108.055504 257.933044 109.062149 871.201416 110.07061 2958.814941 110.085716 37.157055 111.054314 345.451233 111.088577 16.325253 113.105789 11.951941 121.063858 241.000046 122.048256 111.209778 124.050568 251.135773 125.058281 339.313873 125.107407 20.267998 128.08403 38.330521 128.09494 11.856315 138.06604 971.717407 139.052063 101.657379 139.073898 7960.430176 139.969604 21.595367 142.139694 23.100475 166.064728 300.383667 168.080795 4594.827637 168.093582 93.692657 180.077728 35.220123 192.081543 57.699322 193.088684 100.53302 194.095703 177.811264 207.100647 41.645958 208.112228 171.736084 209.135941 33.837955 210.127792 154.124054 218.027817 82.760773 224.144455 40.525097 226.123093 43.27755 230.027298 1044.651489 244.04335 64.30555 254.062653 51.44648 256.12915 80.653603 256.135864 131.672165 272.071136 290.380219 274.088409 41.300201 274.094452 27.941441 274.12674 45.496284 283.013855 20.235622 283.02179 14.549089 284.964966 21.877382 286.090057 80.477783 289.12085 78.880478 291.124908 103.448097 305.13739 146.658554 306.14679 1134.19104 306.155518 122.536629 318.077698 26.90694 320.094604 358.444336 325.065399 18.109997 325.071228 11.924479 326.152527 76.67923 330.161011 103.708099 332.162811 99.153236 332.172089 63.643143 343.149872 42.816658 347.178772 279.191315 347.186523 1250.166992 370.108459 56.261005 375.181763 141.470901 376.169403 17.083658 393.191986 3761.857666 395.158234 14.90364 411.134308 163.872726 411.148682 1738.976196 411.167236 34.230598 455.177429 139.731308 455.198242 19.699497 457.153442 1135.361328 458.170715 27.174269 END IONS BEGIN IONS TITLE=CCMSLIB00016268551 PEPMASS=455.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Teflutixol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCCC2c3c(cc(F)cc3)Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2 INCHIAUX=BJWAPFORUPUXRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268551 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268551 SCANS=4648 38.011089 34.025677 41.032928 53.935619 42.02866 222.428726 43.047886 40.484619 44.044334 284.449554 45.028801 89.729515 56.046314 752.264893 57.054752 194.147202 68.04847 139.378967 69.041489 73.004852 70.062492 2234.046387 72.078331 181.294113 74.05793 857.651245 82.064255 339.697876 83.059158 15.53841 84.067841 103.3423 84.079071 1928.277344 84.08876 31.284672 86.058594 86.224167 86.094772 632.185608 88.074257 1496.6427 88.082703 19.215044 96.079086 101.604332 97.075851 656.357727 97.085014 90.813683 98.095146 2919.742676 98.1091 48.34079 99.091492 255.932999 100.074608 1397.672729 102.089645 119.245537 109.043236 54.846478 111.089943 172.622742 111.106071 22.953062 113.106705 1166.716309 113.11689 63.482422 114.091187 74.595535 123.091995 21.850542 125.106148 237.794403 125.110687 63.904408 128.094101 163.4888 129.07074 28.178085 131.117249 169.254517 135.061569 44.722298 139.123779 236.193481 141.138962 1389.131592 143.118179 272.878448 147.061768 31.859348 148.06871 88.882828 152.129333 61.890434 153.138184 185.899628 198.063782 61.393856 229.029938 24.899757 243.027634 59.879559 261.016083 195.5271 265.028137 51.42939 265.034576 70.599632 269.043732 38.8256 281.077209 16.104769 283.019958 3129.701416 287.068604 35.7542 301.043396 33.413452 301.051819 95.2743 303.060364 197.480881 303.065735 34.862125 305.055054 120.906067 305.062378 244.471039 307.073364 59.618362 323.050903 328.824829 325.067566 2750.266846 325.082672 25.654636 326.061188 74.323303 328.092773 28.650948 338.102753 65.397919 342.103149 63.132256 348.102386 216.167023 358.107086 73.376953 362.121429 232.509979 363.110107 23.70204 367.124512 36.951313 368.109253 233.709381 370.098724 25.392639 380.106171 19.711184 386.128174 61.353058 390.137299 324.784912 395.158295 469.939667 395.163849 20.805521 396.152039 48.425117 408.128174 45.570297 409.13089 85.568321 415.153198 26.109127 415.165405 1004.453613 435.171204 707.943848 436.169037 55.943634 453.162842 337.117706 455.177979 12801.124023 455.200897 63.854649 456.16214 20.243191 456.20755 109.275368 456.216095 16.580597 456.402679 17.820047 456.893829 44.072861 457.175995 511.627563 457.877747 13.011942 END IONS BEGIN IONS TITLE=CCMSLIB00016268552 PEPMASS=380.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cyclopenthiazide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CC3CCCC3)NS(=O)(=O)c2c1 INCHI=InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19) INCHIAUX=BKYKPTRYDKTTJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268552 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268552 SCANS=4649 55.050652 647.83075 69.068138 104.842613 79.052498 70.51796 81.067596 288.249329 83.083794 159.201477 130.006088 88.64859 150.009827 94.929741 204.983231 41.806763 218.07196 85.988205 252.951385 299.749023 277.931152 217.986298 280.943939 79.412048 363.028137 210.053192 363.050232 40.83062 END IONS BEGIN IONS TITLE=CCMSLIB00016268553 PEPMASS=334.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PENTOPRIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22) INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268553 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268553 SCANS=4650 39.015827 167.628647 41.033146 267.670135 45.028465 810.928833 55.051872 84.136612 57.030422 224.557846 59.045574 438.489319 69.067429 2908.070557 69.075432 44.627903 73.062721 187.800003 79.019714 47.475559 87.079185 94.262306 97.063599 329.725311 115.057602 42.245102 115.074532 2665.74292 118.064598 559.681152 143.106659 1083.422119 164.070404 195.032166 171.100769 127.101273 260.127319 366.630859 288.123535 65.06147 END IONS BEGIN IONS TITLE=CCMSLIB00016268554 PEPMASS=356.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PENTOPRIL [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22) INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268554 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268554 SCANS=4651 69.06842 104.68943 115.073944 86.811478 211.092194 125.056061 356.145355 131.524536 END IONS BEGIN IONS TITLE=CCMSLIB00016268555 PEPMASS=561.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EFN4DL8ACC [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1 INCHI=InChI=1S/C28H36N2O8S/c1-3-5-11-35-26(32)17-37-22-8-7-19(13-23(22)38-18-27(33)36-12-6-4-2)21(31)16-30-28(34)25-14-20-15-29-10-9-24(20)39-25/h7-8,13-14,29H,3-6,9-12,15-18H2,1-2H3,(H,30,34) INCHIAUX=XGWXSBOXSZHECF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268555 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268555 SCANS=4652 41.032898 27.0191 57.066086 613.95929 65.035011 234.475906 68.978287 19.685499 79.051826 24.913422 87.078133 62.514114 91.054222 38.822147 108.002235 48.522861 109.01001 1556.670288 109.019463 51.888561 111.005852 83.46048 111.024651 163.041824 121.027092 15.056725 123.025597 785.342834 123.032257 86.154404 125.021568 48.531357 125.041054 59.479717 132.044388 33.093838 133.028397 64.654617 135.042786 177.570129 137.005219 9432.716797 137.017487 91.071976 137.023972 17.497873 137.760452 19.078224 138.005234 215.04747 138.034531 27.606539 138.316727 37.434372 139.000687 524.916077 139.010101 20.46693 139.021378 1060.207642 139.031158 32.054832 140.0271 35.457561 140.055359 168.201218 141.017914 46.464924 149.005173 329.951874 149.023041 92.503357 150.037628 70.014084 151.021194 522.670654 151.039154 157.803955 153.038651 100.517738 155.015793 253.037125 157.010712 19.589973 163.035873 51.845863 166.031906 9918.93457 166.044876 64.869286 167.029251 62.26564 167.394318 11.573103 168.027969 480.815582 177.020004 115.664589 190.052124 57.416912 191.03447 155.24263 194.027176 882.014587 195.041458 46.41552 195.061417 30.85113 206.045746 33.668842 211.078339 45.79686 221.044296 29.937557 223.054977 104.989517 234.040726 127.095123 237.109726 18.362894 251.088943 102.36882 253.033463 81.374245 298.054657 32.384129 309.096954 168.393097 328.06546 10.094858 344.058167 42.334415 346.076019 25.911734 358.069641 18.600225 362.070831 32.528294 365.15979 692.769104 366.157166 10.013243 374.067169 259.888611 375.079681 36.204334 376.07605 55.2705 376.088989 46.660736 385.130829 13.525696 391.122559 41.837296 402.135193 53.100849 418.133545 71.517982 419.114044 26.677324 420.06897 51.882271 420.075409 483.103546 430.132263 193.188705 431.141266 55.675022 447.186859 96.419029 448.141632 15.194398 448.149292 83.553192 458.122223 30.714598 459.152832 38.007137 460.162811 51.503822 476.124084 112.100677 476.129395 16.392803 476.136505 652.202881 476.141968 28.535244 477.123413 64.697998 477.13681 31.710417 532.177856 28.264179 532.193359 24.132101 532.198853 268.645447 562.226379 44.830032 END IONS BEGIN IONS TITLE=CCMSLIB00016268556 PEPMASS=310.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dicyclomine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3 INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268556 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268556 SCANS=4653 39.023285 261.02536 41.038643 247.203033 43.054749 86.599503 44.049828 975.683167 45.033779 327.096466 47.514969 19.031847 53.038479 119.179321 55.029556 55.471916 55.043892 44.375065 55.054359 12340.106445 55.063698 112.273743 57.069725 68.610123 65.038612 70.950035 67.054314 4825.171387 67.060394 103.99308 69.069855 1210.918701 69.075974 32.038342 72.080978 1960.288574 73.028427 2711.43042 73.034004 99.334435 77.038116 94.903831 79.053535 223.652649 81.069672 4685.703125 81.076607 53.997028 81.080338 74.02626 81.088211 59.936005 83.044922 38.672966 83.085297 15492.307617 83.093109 66.297646 84.009125 17.682291 91.053391 106.467773 93.06945 531.020325 93.073357 82.273582 95.085548 6638.708984 95.097038 127.354965 95.580856 19.764023 95.952301 10.673 96.067459 11.483799 97.101288 935.297668 99.043571 162.562836 100.112091 4592.259277 100.120575 81.150352 105.070053 45.120491 107.086273 58.370781 109.065094 282.865173 109.101135 9687.803711 109.114288 84.216972 109.623734 15.309184 109.904961 11.350685 111.080406 143.480865 111.116058 66.549629 118.122841 801.926819 118.130943 42.336609 121.099854 32.071415 123.117256 1232.196777 125.057121 38.482346 133.100739 135.248291 141.090347 107.213478 153.090515 312.556458 155.106613 4271.25293 165.148758 46.639969 165.15509 36.844437 165.163818 3417.63501 165.179047 49.833565 175.149002 214.155029 193.160889 52.446075 237.174591 48.684368 237.184952 3874.601074 237.194107 53.213066 310.265991 37.113529 310.275055 875.242798 310.282471 32.547302 END IONS BEGIN IONS TITLE=CCMSLIB00016268557 PEPMASS=389.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3382340 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1CCN(c2cc3c(cc2)nc(-c2c(N)c4ccccc4[nH]c2=O)[nH]3)C1 INCHI=InChI=1S/C22H24N6O/c1-27(2)14-9-10-28(12-14)13-7-8-17-18(11-13)25-21(24-17)19-20(23)15-5-3-4-6-16(15)26-22(19)29/h3-8,11,14H,9-10,12H2,1-2H3,(H,24,25)(H3,23,26,29) INCHIAUX=LYWLFOKRWJGIJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268557 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268557 SCANS=4654 185.058182 102.921074 290.104218 262.451385 304.121857 118.741066 316.121552 311.290344 342.139282 89.729538 344.150909 1277.000488 389.209656 536.450073 END IONS BEGIN IONS TITLE=CCMSLIB00016268558 PEPMASS=397.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7885701 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C2(O)CCN(CC(O)COc3c4cc[nH]c4ccc3)CC2)c1 INCHI=InChI=1S/C23H28N2O4/c1-28-19-5-2-4-17(14-19)23(27)9-12-25(13-10-23)15-18(26)16-29-22-7-3-6-21-20(22)8-11-24-21/h2-8,11,14,18,24,26-27H,9-10,12-13,15-16H2,1H3 INCHIAUX=KZSLICBPVRGZJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268558 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268558 SCANS=4655 42.03397 2214.372314 43.017818 249.677185 44.049789 2605.454102 44.054451 55.023045 55.018291 106.819939 55.054371 66.389038 56.031326 116.097694 56.049454 3844.550049 58.064915 450.118195 67.053284 96.441734 68.049088 352.136292 70.065247 6520.67041 70.073212 238.425766 72.045235 80.43029 74.062515 177.915146 80.04982 126.419556 82.064926 1042.049194 84.044075 1379.847656 84.080917 3686.073486 86.060104 4832.148438 91.054115 1469.875244 94.064133 1230.00769 96.08075 1149.61377 98.059555 292.17749 100.075615 1717.070435 103.053947 253.111969 104.048973 744.44342 107.048996 630.226318 112.075546 3919.937988 112.082321 193.42659 116.048409 225.781174 117.069595 524.524963 117.086067 80.80835 118.064888 2309.006836 119.049599 471.737061 121.064293 1394.308472 127.054436 251.78418 129.070511 142.691162 130.065018 1065.57666 130.07782 111.109161 131.086533 369.327179 132.044235 406.32309 133.064514 3587.898926 134.060059 978.425537 135.044846 423.4823 139.099564 77.653389 144.044403 106.946899 144.057022 319.298859 144.08046 2654.776611 146.060135 5618.308105 146.073105 1210.030762 147.966751 19.277897 148.075043 661.506165 148.08905 59.044426 158.060196 592.109497 160.077103 1296.421509 160.088425 187.662476 161.094681 1934.866699 163.076584 256.394775 170.060867 1868.689331 172.075775 2421.222412 173.097244 727.049133 175.09906 88.480438 176.069717 815.189514 185.082504 81.047241 186.091431 1824.142212 188.071411 1983.669556 188.108597 331.454285 190.122696 692.758911 192.13916 823.142456 201.100952 125.219597 202.086166 707.432312 202.123199 2184.98584 204.138077 7000.212402 206.115356 381.023102 216.137863 333.743103 218.117844 119.320885 219.113098 1820.77002 220.13446 1671.357666 228.138718 267.371582 230.150208 90.635185 231.111542 520.890259 234.148636 986.668152 246.148972 12032.881836 249.169266 96.996925 264.149445 37.383335 264.159027 2592.431641 361.191895 243.304657 379.202423 4037.374268 379.268829 67.212105 397.213745 1118.719238 END IONS BEGIN IONS TITLE=CCMSLIB00016268559 PEPMASS=541.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olmesartan medoxomil [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34) INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268559 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268559 SCANS=4656 177.097794 108.811646 178.078049 98.665337 180.079971 52.098709 192.078339 76.074379 195.114883 55.065605 206.08287 81.93084 207.091812 764.758484 END IONS BEGIN IONS TITLE=CCMSLIB00016268560 PEPMASS=479.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZD-1611 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1 INCHI=InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28) INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268560 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268560 SCANS=4657 161.056244 386.725006 277.106781 155.843353 415.171021 103.967819 417.185883 53.475342 479.136047 792.554993 END IONS BEGIN IONS TITLE=CCMSLIB00016268561 PEPMASS=548.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=virginiamycin m1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1 INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34) INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268561 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268561 SCANS=4658 243.07486 347.053925 244.04657 74.194153 271.029236 42.524796 271.034393 43.792233 284.159607 285.577728 287.06366 2407.702393 287.076508 44.992985 530.226074 97.94265 548.212585 172.416245 548.237061 4807.224121 548.267456 15.763621 548.286621 60.487804 551.662231 22.360392 END IONS BEGIN IONS TITLE=CCMSLIB00016268563 PEPMASS=436.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Laropiprant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26) INCHIAUX=NXFFJDQHYLNEJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268563 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268563 SCANS=4660 89.038467 368.713928 125.015221 21430.205078 125.027916 228.33432 126.500916 35.456417 127.01178 2871.177246 186.069443 230.567352 264.048309 132.036469 299.086487 191.154404 310.053711 911.332336 356.086578 88.783676 357.093384 997.162842 359.091461 233.199265 END IONS BEGIN IONS TITLE=CCMSLIB00016268564 PEPMASS=311.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL16047046 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)Cc1cnc2cc(OCc3cc(F)ccc3)ccc2c1 INCHI=InChI=1S/C18H15FN2O2/c19-15-3-1-2-12(7-15)11-23-16-5-4-14-6-13(8-18(20)22)10-21-17(14)9-16/h1-7,9-10H,8,11H2,(H2,20,22) INCHIAUX=IQAIJJPLYRFTKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268564 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268564 SCANS=4661 57.009445 94.457977 59.024162 62.338909 63.019588 284.219574 77.034782 204.097382 83.026665 7309.144531 83.03331 195.149353 83.082596 43.577282 89.036301 668.554077 103.052948 568.250061 103.059441 38.599457 108.895493 43.049129 109.015213 127.83252 109.033401 43.363991 109.043846 78128.359375 109.051605 43.323086 109.056259 1008.359375 109.346939 54.213455 109.353706 33.578869 109.623154 24.501995 109.639732 35.170475 109.68779 14.902467 109.754883 22.90015 109.790421 16.297089 109.812386 17.791716 109.849228 33.239559 109.903114 29.867941 109.975296 24.802517 110.003738 54.942215 110.040405 11.925106 110.11985 19.399242 111.182838 45.760414 129.05603 216.063278 130.064499 17501.263672 130.076675 246.704727 131.047897 339.949432 141.057465 123.989693 143.073059 30.115599 144.077744 12.695968 157.053726 143.770721 158.050049 82.499771 158.059769 25521.779297 158.075455 221.746216 159.052063 63.702583 159.322678 13.289173 170.060989 31.811024 171.067368 147.629166 173.071671 60.782413 174.078903 13053.419922 174.091812 44.303665 174.098038 49.670994 174.186157 29.979111 174.799576 10.126607 175.095871 45.370186 175.345734 14.91293 185.046478 98.996719 186.057465 368.34491 202.0737 20657.851562 202.090973 103.616234 202.098999 39.942986 202.493912 13.464252 203.26976 46.136124 215.082596 429.952026 215.091156 111.545197 238.098801 39.304836 266.09787 300.998077 267.105743 167.427124 283.123627 2091.321533 283.134827 30.836618 291.112762 16.465017 294.093353 274.111908 311.119049 7089.117676 312.13501 68.288239 END IONS BEGIN IONS TITLE=CCMSLIB00016268565 PEPMASS=451.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acotiamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)c(O)c1 INCHI=InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) INCHIAUX=TWHZNAUBXFZMCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268565 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268565 SCANS=4662 44.042412 628.019958 45.026123 240.924881 56.894138 12.91184 60.076233 45.276417 62.901134 12.440759 71.986565 69.228691 79.01445 42.73423 82.040588 22.209366 86.094444 1661.226318 93.031067 38.050491 95.012848 249.049225 98.999985 210.792755 102.126488 945.614197 107.011093 112.948669 110.034637 809.612183 114.125908 218.29216 114.132935 39.167526 121.028084 50.964447 123.005196 105.248444 125.058899 2692.937256 125.07357 69.537758 126.003571 40.638004 126.011284 9936.074219 126.01889 19.899511 126.023323 43.911247 126.995209 13893.339844 127.006912 259.10202 127.519974 14.809942 127.992805 27.598822 128.008362 167.016724 128.1427 2214.271484 128.726669 19.580284 128.991318 332.974731 129.521698 44.531815 137.020599 95.26387 137.034119 59.208618 138.030838 864.955688 143.027359 57.320595 145.00647 1667.59082 146.000397 24.072304 147.001038 54.673264 151.991516 62.379555 152.973587 32.54776 153.054626 278.694183 153.0634 179.23819 154.058044 58.807743 166.026703 12.871134 168.022491 42.69688 169.054276 139.143112 169.914536 13.825789 169.966675 15.817059 169.982773 18.427485 169.992783 12.910106 170.015915 142.58017 170.024582 33.973694 170.038467 89097.804688 170.048462 52.408493 170.054474 1253.361694 170.147003 22.272346 170.32312 12.626616 170.416428 68.057503 170.425049 74.2901 170.785233 24.425365 170.79538 22.449747 170.920212 11.266266 170.936554 18.112837 170.957275 31.383125 170.982101 34.838013 171.108154 12.547615 171.144699 10.144043 171.22258 11.562742 171.319824 22.695736 171.342438 17.11409 171.387238 15.314512 171.399445 12.796046 171.459091 19.197254 171.622162 16.803194 171.847061 24.178686 171.931885 13.362945 171.972122 10.443478 172.034027 1625.808838 172.047379 74.864067 172.206146 17.409578 172.400223 11.252123 174.634613 19.63163 181.049637 12470.401367 181.061462 165.245941 181.069321 48.675907 182.020813 20.869049 187.067001 80.743683 196.018036 540.277588 211.100479 334.547302 212.084763 259.331848 229.111969 3582.880127 230.106598 157.277893 231.106873 79.489815 271.158539 15879.839844 271.177277 145.504974 271.188782 13.767051 272.156494 24.731129 272.442413 27.528494 273.150452 117.243904 273.156799 245.252014 307.037903 94.987679 333.054474 117.253746 334.050537 25.370062 350.081604 1323.186646 350.104614 43.198387 409.154053 163.708771 410.162231 14.015827 451.200745 792.920105 END IONS BEGIN IONS TITLE=CCMSLIB00016268566 PEPMASS=392.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flavoxate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3 INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268566 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268566 SCANS=4663 35.221542 21.0 39.014866 84.0 44.042465 470.0 55.048771 219.0 56.044922 599.335876 58.060036 264.0 69.066246 221.0 74.353416 11.0 83.207054 95.0 84.077583 209.0 91.015404 200.0 100.252388 11.0 112.104576 112.0 112.111107 3635.617676 113.778763 52.0 119.012802 101.0 126.095764 11.0 128.103729 82.0 128.109055 120.0 147.007828 3197.0 147.239502 39.0 147.955048 27.0 149.01149 59.0 165.016373 80.0 209.008972 11.0 256.274323 11.0 263.069061 2012.921387 263.078979 138.078659 264.0513 101.0 307.095215 771.854248 380.72757 11.0 392.18515 53.0 424.193176 11.0 535.314026 11.0 566.258606 11.0 683.043457 11.0 953.034546 11.0 1179.483643 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268567 PEPMASS=568.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefcapene pivoxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1 INCHI=InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29) INCHIAUX=WVPAABNYMHNFJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268567 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268567 SCANS=4664 57.064709 2686.866699 57.076183 41.145985 59.985458 238.573013 65.034561 58.805569 68.045753 64.078064 77.035652 411.465302 80.04776 57.042568 94.063461 3899.360596 94.070236 60.056381 95.06189 61.915985 97.008827 123.426628 99.024727 134.447556 108.078674 41.159424 109.009224 50.812016 111.025276 628.192871 111.078148 21.330416 112.019539 97.572563 113.014091 83.134766 114.036919 47.08905 119.058769 260.665009 124.020691 128.632263 126.036034 190.233994 135.091141 130.171753 136.020996 1428.465576 138.017685 46.137886 138.037094 37.178299 140.016144 306.957977 141.048248 50.887352 151.034393 50.084396 152.014862 242.692673 153.047745 3617.977783 153.056503 27.004314 153.062958 15.367523 155.043442 197.274994 156.010925 142.922302 158.026459 54.452721 165.031235 27.416866 167.025391 84.250511 170.025787 50.990223 177.049011 61.173897 180.022385 511.393494 180.029648 24.315144 180.059921 194.336075 181.04335 1549.332397 190.042404 69.431305 194.074219 157.646378 205.042877 79.64946 208.053925 5057.495605 209.061661 56.57502 210.043625 58.390762 222.071518 65.041672 227.062622 94.014847 236.011078 42.254383 237.05661 93.221069 237.105865 257.936218 238.067078 186.330627 239.046906 41.855042 244.091354 87.116417 254.042694 26.600214 260.084869 95.403778 270.068237 49.386276 276.062988 90.178917 287.029602 164.849487 288.063477 50.067898 292.113007 146.141571 302.041138 93.845772 303.065948 47.868267 303.073059 367.965332 304.05481 128.253494 305.087891 168.951523 315.092468 61.910233 319.067291 286.232208 330.036163 356.503235 331.071075 73.730995 347.063141 727.923401 349.060547 179.066116 349.0784 904.554016 365.071045 80.217865 375.059052 88.321533 376.076569 59.135571 389.142944 43.340775 393.05246 18.209936 393.069 2281.539307 395.066498 160.424591 433.137329 20.486629 477.115204 25.115953 477.12558 510.4758 507.137299 46.416222 END IONS BEGIN IONS TITLE=CCMSLIB00016268568 PEPMASS=439.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162752 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1 INCHI=InChI=1S/C23H20F2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32) INCHIAUX=LMUCOWDDZMGXCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268568 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268568 SCANS=4665 63.018482 139.248276 68.046127 678.298523 80.033272 50.803864 81.042618 177.290131 91.052238 108.646507 96.042686 47.105759 103.052574 78.914162 106.038521 110.594116 108.055382 295.679962 110.07019 358.022156 113.018555 195.438705 115.05291 1633.806152 116.061974 150.75293 117.068939 2299.133057 118.063164 75.909294 128.061371 155.558075 131.071426 484.583862 132.053558 119.518478 133.066101 68.954857 134.070404 424.0578 141.014053 22945.427734 141.024414 141.144699 141.067154 34.846382 141.345901 35.367329 141.671906 27.234215 142.042664 29.860128 142.442261 18.8279 143.072464 143.287674 143.084061 59.220749 144.080887 336.755096 146.071121 99.026886 146.096771 1263.678833 147.078842 389.848602 157.088089 134.946609 158.041565 380.624908 158.093933 241.364929 159.025604 71.351212 160.086761 299.819916 168.081039 65.20208 171.07869 56.216724 182.07785 43.545021 182.094543 86.784836 184.087418 466.414337 186.102524 985.087585 193.077209 106.816872 195.079269 106.532928 197.093903 146.864716 198.100266 283.203033 208.055008 193.973343 208.088058 220.768143 209.094864 573.048401 209.92952 13.563953 210.034668 260.289795 210.073471 295.363953 210.102264 2489.740967 210.122284 51.009731 210.132889 65.009598 211.11116 62.99292 212.119415 373.143494 214.097717 103.284805 220.085938 424.527618 220.092361 121.970123 221.093842 976.037781 224.118271 9081.087891 224.127411 253.808411 225.125992 9893.663086 225.13623 79.657211 226.067764 192.553299 226.148071 42.73457 226.165817 29.644999 236.117935 8233.115234 236.136993 45.323425 237.103928 58.537945 237.142517 33.618111 238.122574 77.915749 238.133392 3308.509766 251.128525 43.697197 252.135056 39.994484 253.144379 1834.959351 254.062332 1066.237915 254.12915 290.739899 264.114502 192.12767 282.123505 747.194092 326.105225 59.495754 334.116577 59.915272 377.156403 124.368698 393.152344 573.868408 395.166901 926.154053 439.158325 3814.611572 439.186127 84.706413 END IONS BEGIN IONS TITLE=CCMSLIB00016268569 PEPMASS=403.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163391 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O INCHI=InChI=1S/C21H23FN2O5/c1-3-29-21(27)15-11-24(12-4-5-12)17-14(19(15)26)10-16(22)18(20(17)28-2)23-8-6-13(25)7-9-23/h10-12H,3-9H2,1-2H3 INCHIAUX=LFNBQJVXFDTACA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268569 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268569 SCANS=4666 39.015511 51.635094 42.029198 50.791279 43.010479 43.938831 55.012142 185.065384 57.029583 132.009018 67.051308 65.703606 68.045189 76.086975 83.047173 160.904068 84.042786 40.374153 85.061974 116.120216 86.065224 42.987881 96.042213 117.86335 98.058998 122.298584 112.073601 98.34964 121.030594 60.613899 122.036697 74.35717 134.040863 45.318192 135.047577 264.950836 148.054382 87.467087 149.063263 76.929916 150.057526 75.918251 155.060532 58.737648 156.070694 77.185616 161.050766 176.870758 161.063538 98.144791 162.035004 72.441879 162.059021 923.204712 163.043732 202.996735 174.058014 56.911251 175.066589 107.597458 176.036682 148.347717 177.046585 170.547897 186.057144 92.690735 187.065094 134.172531 188.073654 79.727089 189.021057 110.541771 189.046799 55.174252 189.057892 173.314346 189.083099 69.536293 190.026779 112.447342 190.054657 991.148071 190.062515 138.523071 190.08905 80.739006 191.03511 54.276463 198.07666 75.548302 199.062042 63.138485 200.072296 45.509472 201.05513 45.436291 201.082581 39.108032 203.057816 88.27948 204.033127 221.273438 204.070587 159.402405 205.021088 43.382996 206.049545 95.670296 207.033676 42.205441 217.017044 156.086288 217.076721 63.99242 218.048813 1098.787354 218.084549 592.521606 218.093231 53.250156 219.033447 179.549683 220.025284 46.172623 221.070343 42.986267 228.030655 41.023846 229.038422 161.66246 231.018661 44.021698 231.058228 58.020302 231.070282 62.739639 232.06572 68.572601 233.036087 75.143951 234.079163 49.614426 243.057205 60.330036 244.028091 38.31778 244.064972 62.300671 245.035507 114.830399 245.046097 75.757614 245.070526 86.693054 246.079758 118.012939 247.051147 277.14679 258.080231 56.235512 259.044373 141.507965 259.053955 316.733917 259.093231 41.533848 260.096039 1805.776855 260.106445 40.255104 261.065521 42.879166 272.074524 68.689346 272.096924 68.01754 273.066803 928.213623 274.111267 88.018951 278.103516 39.026436 285.068329 233.98494 286.075134 102.021912 286.110596 49.307281 288.080017 60.644375 288.090515 6505.624512 288.10202 106.516945 288.117706 50.929916 289.102325 163.716736 289.135132 47.246735 299.082428 111.184174 301.054779 74.462708 301.061249 475.412872 314.105621 2142.25708 314.134979 38.681339 315.078156 931.720337 315.102295 92.294075 316.068298 60.226284 316.085297 2932.293457 316.104309 67.173035 317.092316 165.991165 325.097412 82.57975 325.103424 46.197983 329.12738 72.066345 332.117645 53.735153 334.096497 39.477055 342.10141 299.822205 342.114227 46.938469 347.102356 139.059891 357.124359 27350.865234 357.14859 90.80735 358.144531 40.350922 375.134857 2002.995728 388.142303 138.21814 403.164825 652.356323 END IONS BEGIN IONS TITLE=CCMSLIB00016268571 PEPMASS=363.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162807 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-17(20-3)16(18)14-15/h10-11,14H,4-9,12-13H2,1-3H3 INCHIAUX=LOAAPUCUZSSCLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268571 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268571 SCANS=4668 28.808889 116.375282 36.998249 256.510284 38.007317 206.614914 38.013733 121.87545 39.014381 1135.1698 41.030952 2052.548584 43.04686 835.083984 43.0546 70.62896 46.172958 125.376595 47.186058 84.62896 53.03278 800.376892 54.967243 107.375938 54.982822 122.002609 55.026077 36.872185 55.049213 131699.875 55.057953 3704.083008 55.092228 26.25106 55.111549 46.502121 55.163521 15.624388 55.264233 540.256958 55.268894 472.939087 55.437901 15.374633 55.469193 42.624714 55.5261 34.376591 55.530781 11.625041 55.723221 34.625694 55.780991 58.25106 55.850525 25.624388 64.975365 1168.04541 67.050835 116.37104 68.055336 67.370712 69.066422 405.224579 71.045998 221.883942 77.035286 201.895782 78.991066 69.62439 79.051498 329.115082 80.054901 116.623085 80.971344 948.504089 81.067535 3149.026367 82.987045 2105.186279 83.027115 566.746643 83.083183 92368.882812 83.094048 964.482117 83.141159 39.247143 83.195236 27.500164 83.347527 96.127487 83.724915 33.501144 83.931145 34.249104 83.956825 19.999022 84.030579 112.50016 86.996185 213.496902 87.000061 112.2491 90.992393 482.43573 95.994659 157.121933 97.004501 163.642258 98.982697 351.349487 105.008652 6290.586914 109.003395 2667.366455 109.043602 142.755798 110.014954 131.123566 111.022141 586.666565 111.035034 590.644958 114.795883 48.127491 119.025169 233.244858 119.04879 105.749596 120.025887 77.12912 123.019623 41403.886719 123.028831 195.755463 123.034691 307.760681 123.041328 116.250084 124.134506 26.750244 125.039795 145.87381 128.027054 495.942261 129.045578 3584.454102 137.036072 1963.949829 137.05986 147.008163 139.056015 334.259216 141.030518 126.500488 143.048813 558.119385 147.056702 11845.767578 147.070663 154.752533 147.147324 21.873817 151.05127 405.254974 151.075073 232.627319 163.051544 389.885254 165.01889 17.624388 165.031006 19.375612 165.039322 77.619164 165.068146 138177.390625 165.083023 2964.209229 165.440262 290.259552 165.448212 301.257263 165.797333 51.252693 165.830643 37.376591 165.840057 40.375938 165.897964 18.374632 166.030746 19.999022 166.126633 29.624714 166.174835 57.627327 166.187759 84.001633 166.266098 30.49951 166.414734 21.874144 166.447906 34.499184 166.456512 40.125858 167.161926 29.501143 171.082397 114.377571 175.087387 311.016663 179.08223 568.107666 193.098541 16194.461914 221.130753 1905.063354 289.095001 101.061569 307.110809 134.999344 335.139893 430.127167 363.171936 376.593719 END IONS BEGIN IONS TITLE=CCMSLIB00016268572 PEPMASS=393.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BM-500 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cc([N+](=O)[O-])cc2)ccc1 INCHI=InChI=1S/C17H20N4O5S/c1-11(2)18-17(22)20-27(25,26)16-10-14(21(23)24)7-8-15(16)19-13-6-4-5-12(3)9-13/h4-11,19H,1-3H3,(H2,18,20,22) INCHIAUX=SXERSHFSQXOIPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268572 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268572 SCANS=4669 91.052147 1387.350952 144.078934 173.643387 180.080185 23484.242188 197.082291 789.754272 261.067749 3262.510742 291.066986 36429.199219 308.069183 12106.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016268573 PEPMASS=415.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BM-500 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2c(S(=O)(=O)NC(=O)NC(C)C)cc([N+](=O)[O-])cc2)ccc1 INCHI=InChI=1S/C17H20N4O5S/c1-11(2)18-17(22)20-27(25,26)16-10-14(21(23)24)7-8-15(16)19-13-6-4-5-12(3)9-13/h4-11,19H,1-3H3,(H2,18,20,22) INCHIAUX=SXERSHFSQXOIPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268573 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268573 SCANS=4670 22.096087 11.0 80.426712 11.0 95.084801 195.0 113.904449 11.0 228.982941 11.0 417.979462 26.0 1223.092041 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268574 PEPMASS=571.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1 INCHI=InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3 INCHIAUX=JPTKVJWWVFLEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268574 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268574 SCANS=4671 45.026127 280.6716 55.048981 2239.574219 57.064198 223.836151 69.029999 689.778015 83.083229 17969.150391 83.091774 344.498199 83.676918 44.917728 89.057365 454.207611 91.053864 200.196213 105.06842 319.532043 107.048744 99.787605 107.08448 615.895386 109.063469 61.689156 111.079475 1454.980225 113.058266 82.590019 119.085396 297.849579 121.065384 160.969696 123.040833 91.573837 123.080444 206.736328 133.064819 70.540794 135.080475 441.09433 145.101868 94.541481 147.07962 859.499817 153.088516 198.730347 157.099854 58.164543 159.08139 272.849579 167.106567 92.049225 169.063934 89.09845 171.078674 225.278488 173.095016 249.702591 185.096786 729.566956 187.0746 246.458527 199.113312 139.507065 209.098145 118.278488 223.110321 244.259567 241.119141 92.803101 255.137268 56.672287 275.142029 385.787964 277.156586 632.893311 279.173431 1876.924561 290.161682 213.604828 291.174225 618.677185 293.153229 195.735641 301.157532 854.98175 319.167786 1022.859009 337.176117 415.362701 355.189209 446.683167 447.253601 88.213081 513.327209 102.246124 END IONS BEGIN IONS TITLE=CCMSLIB00016268575 PEPMASS=339.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9192675 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2 INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3 INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268575 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268575 SCANS=4672 39.012978 127.579933 41.029942 539.553162 42.026134 142.987808 43.046146 670.731018 58.060364 176.102173 60.07605 1648.843506 65.034622 293.408112 66.037857 72.24736 67.050156 89.091087 72.077484 227.309586 79.049469 67.85508 91.052963 1096.585449 100.110634 636.411926 102.12632 9657.430664 103.053902 129.395126 103.123421 84.21521 105.068886 2514.005615 115.053711 3199.289307 115.062607 61.193405 116.062263 225.482437 117.069153 1178.049561 119.083168 86.074638 127.053833 2832.604492 127.059586 139.202957 128.061661 29669.765625 128.074951 296.503143 128.665161 84.317665 128.993195 18.980228 129.10405 67.844719 130.076889 1521.182007 141.06926 1453.996094 142.960373 34.233585 142.996475 67.007866 143.063522 22.700529 143.085129 63760.089844 143.09938 507.310059 143.134323 28.552599 143.690826 27.592655 143.752823 14.110875 143.820633 25.765343 143.881683 19.27457 143.889557 26.396124 143.982574 39.162479 144.0177 27.480036 144.328903 19.903406 144.438126 13.201979 144.476074 16.015438 144.722809 13.312167 145.022186 44.576733 145.064789 672.30188 145.092209 231.495239 145.100891 14323.900391 145.114487 151.505859 145.860519 18.585949 155.05928 642.60083 174.127441 1079.257202 203.166153 223.871765 244.204941 421.032471 297.163116 36.235672 339.210205 7268.874023 339.233551 154.391647 END IONS BEGIN IONS TITLE=CCMSLIB00016268576 PEPMASS=320.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,3-Propanediol, 2-((8-fluoranthenylmethyl)amino)-2-methyl- [CCS=190.189]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CO)(CO)NCc1cc2c(cc1)-c1cccc3c1c-2ccc3 INCHI=InChI=1S/C21H21NO2/c1-21(12-23,13-24)22-11-14-8-9-16-17-6-2-4-15-5-3-7-18(20(15)17)19(16)10-14/h2-10,22-24H,11-13H2,1H3 INCHIAUX=BNZUDBQCSFCEQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268576 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268576 SCANS=4673 189.070892 237.24437 215.08577 13008.576172 216.112061 39.81559 END IONS BEGIN IONS TITLE=CCMSLIB00016268577 PEPMASS=442.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Danirixin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26) INCHIAUX=NGYNBSHYFOFVLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268577 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268577 SCANS=4674 42.025269 414.100342 55.048695 1351.617676 56.044071 4875.316406 56.048134 63.744064 56.053921 27.806999 57.064098 117.033646 67.050163 473.140442 68.059776 70.914459 69.053543 75.954369 82.062813 585.053284 84.009308 14.853458 84.029434 40.267464 84.053223 50.321239 84.063095 17.973532 84.078636 38588.359375 84.089996 440.475372 84.588028 18.403957 84.816719 26.454592 84.984627 25.815174 109.044006 110.932831 111.047264 95.521652 124.054512 115.240936 126.070648 234.165451 143.966431 179.799728 144.021118 112.913376 145.967545 44.264904 150.05896 151.16716 189.973999 178.729919 191.116867 421.926025 255.071533 30.862022 255.080902 341.850891 291.055756 2656.775391 291.072571 63.994415 293.052582 536.391724 295.064484 106.738632 317.029297 70.036293 317.036346 384.286896 442.100067 50.634705 END IONS BEGIN IONS TITLE=CCMSLIB00016268578 PEPMASS=325.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Uricosuric agent-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc2o1 INCHI=InChI=1S/C19H16O5/c1-2-15-18(14-5-3-4-6-16(14)24-15)19(22)12-7-9-13(10-8-12)23-11-17(20)21/h3-10H,2,11H2,1H3,(H,20,21) INCHIAUX=XSDFWTIKVXKOGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268578 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268578 SCANS=4675 65.034599 430.942657 67.050934 72.838875 77.035965 203.894363 81.03154 85.787971 91.051857 197.920334 92.024216 267.922577 93.031906 830.86261 102.04538 149.727524 105.033012 168.233337 109.026802 165.406494 115.053642 413.659485 117.069397 496.04361 121.027992 4635.44873 121.040237 181.618622 128.063553 33.861717 130.040588 207.055862 131.049835 153.718185 145.065979 78.512787 152.06279 39.214779 158.036102 281.220947 173.059341 1899.00354 179.033691 4088.968994 179.051468 119.168579 234.06662 62.749542 235.080414 37.348839 325.104156 169.863571 325.112305 48.748554 END IONS BEGIN IONS TITLE=CCMSLIB00016268579 PEPMASS=467.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIIL-260 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(C(=N)N)cc3)c2)cc1 INCHI=InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32) INCHIAUX=MBLJFKQACMILLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268579 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268579 SCANS=4676 55.012573 68.767967 69.029945 53.353176 78.04364 359.459503 91.053246 287.339661 95.047638 149.979385 103.052597 279.187836 104.060883 4241.273926 105.07634 44.480022 107.048431 520.397949 107.05954 43.588314 108.067673 757.470764 120.04348 77.293777 121.074814 55.575443 128.062164 47.049671 129.068893 76.49929 135.054001 174.968597 135.079987 1777.84314 136.063126 1776.131226 137.059555 38.184116 137.070938 139.220459 141.069473 86.120369 153.070679 141.869263 154.076904 189.483795 167.083054 108.235336 169.103928 119.831917 178.079376 45.713554 179.085022 432.762604 181.064163 205.695251 181.091675 34.984863 182.07196 228.047424 194.097504 92.9384 195.07872 57.619785 196.104401 45.168537 197.096008 1060.763794 211.123795 43.399429 212.128647 35.651375 222.090118 396.253265 237.127502 171.941086 239.119629 210.327896 239.126663 38.859726 240.125198 8965.237305 240.146423 43.148785 242.197662 10.8052 333.152222 118.254593 333.159302 539.998718 356.165558 32.083523 373.183502 77.479652 439.237823 46.738277 467.233246 5296.438965 467.261963 24.706196 467.294281 21.06003 468.258484 118.139511 END IONS BEGIN IONS TITLE=CCMSLIB00016268580 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHLOROGENIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) INCHIAUX=CWVRJTMFETXNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268580 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268580 SCANS=4677 67.049011 89.443245 77.035957 571.460571 79.052238 523.481995 83.047173 652.267029 85.02636 297.373505 89.036644 5126.087402 93.031479 219.062164 107.048111 1123.696411 117.033035 5463.509277 135.043823 6740.638184 145.037399 133.416122 163.038605 13586.828125 181.050797 143.638565 END IONS BEGIN IONS TITLE=CCMSLIB00016268582 PEPMASS=389.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL418565 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1cn2nc(OCc3cc(OC)c(OC)c(OC)c3)ccc2n1 INCHI=InChI=1S/C18H20N4O6/c1-24-12-7-11(8-13(25-2)17(12)26-3)10-28-16-6-5-15-19-14(9-22(15)21-16)20-18(23)27-4/h5-9H,10H2,1-4H3,(H,20,23) INCHIAUX=UMSHZWFCVXIDEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268582 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268582 SCANS=4679 77.036636 260.756195 81.031174 130.829407 89.036377 103.778442 90.04435 436.111847 91.05336 604.391968 93.068962 34.848289 95.046959 269.206451 105.034294 99.703606 106.039703 524.239929 108.052711 37.682098 108.056816 261.093933 120.02182 99.165901 120.056061 575.08728 122.034561 14.4777 123.043907 359.603668 134.03302 348.07843 136.051376 964.937012 136.068481 56.087936 137.059601 1758.965332 148.051498 3875.156006 151.039627 572.97998 165.053177 102.081406 181.073624 83.887947 181.085876 14281.910156 181.101166 12.188178 190.051102 62.790062 191.055893 1475.435669 191.085922 30.053909 223.08139 213.924286 END IONS BEGIN IONS TITLE=CCMSLIB00016268583 PEPMASS=411.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL418565 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1cn2nc(OCc3cc(OC)c(OC)c(OC)c3)ccc2n1 INCHI=InChI=1S/C18H20N4O6/c1-24-12-7-11(8-13(25-2)17(12)26-3)10-28-16-6-5-15-19-14(9-22(15)21-16)20-18(23)27-4/h5-9H,10H2,1-4H3,(H,20,23) INCHIAUX=UMSHZWFCVXIDEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268583 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268583 SCANS=4680 38.951916 80.0 97.061676 159.0 99.077499 122.0 120.0597 117.0 137.060364 167.0 181.087997 256.221893 331.043762 61.0 347.06427 107.0 370.99057 73.0 379.102478 13.0 411.133331 128.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268584 PEPMASS=381.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=195055-03-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12 INCHI=InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3 INCHIAUX=ANNRUWYFVIGKHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268584 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268584 SCANS=4682 66.029045 106.87294 80.047394 149.374039 83.05809 111.541077 100.111069 58.274647 106.064537 24.980103 107.070175 58.843609 108.055099 33.655441 108.079453 91.813187 110.069389 46.940777 123.090942 46.255432 125.107941 21.2048 131.059677 26.563637 133.075623 165.496811 135.090881 85.264565 145.077301 114.623909 158.070251 80.257034 159.093292 24.112452 160.084625 105.951889 162.088821 36.695839 167.15271 31.786228 170.072128 69.633606 173.09433 42.332294 184.088409 10.721616 187.098511 50.755566 188.09523 40.824711 199.099564 115.555901 211.097885 34.454155 212.103302 37.364986 213.118607 47.091053 225.112915 22.928429 226.106888 44.286758 227.130615 54.866592 239.127701 33.065868 240.133606 31.752953 241.134979 17.765396 252.121765 78.295074 253.132385 56.021332 254.138931 288.914185 266.13916 93.836006 267.145416 89.572311 267.159302 55.198452 268.151764 45.933659 281.145294 72.965233 281.157227 73.537651 281.165375 166.260025 282.158966 660.024658 282.174103 114.50428 283.178009 54.372044 294.155273 42.130951 294.163361 98.954575 294.171265 485.259796 295.166229 2041.218994 295.17627 34.621731 295.18277 38.10062 296.165375 205.469589 296.179108 116.67408 296.187531 70.006348 308.185822 32.339138 309.182373 1706.807495 309.192474 338.983521 309.203247 96.106247 310.175446 57.712238 310.18396 51.348274 323.185822 52.285065 323.197571 1771.977539 323.208527 170.942596 323.220642 22.506105 324.206024 2493.040283 325.21936 13.769396 325.225433 150.698624 326.23407 40.57159 336.216492 40.514687 337.213196 1851.540894 337.226044 33.934929 338.203247 41.135609 338.226562 44.09877 339.230499 132.918121 340.248627 47.205364 340.254181 37.165462 351.221527 39.352425 351.230713 587.246399 351.239655 30.577574 365.244568 183.331528 366.252167 1743.704346 379.260162 60.528645 380.992798 26.569347 381.175568 38.44503 381.217499 35.5975 381.27597 31099.916016 381.293701 35.436134 381.299591 159.253937 381.44986 10.892941 382.067413 31.383322 382.249054 17.546463 382.265625 305.565369 382.307343 25.23716 382.657623 19.253038 382.665527 13.882549 382.849762 29.633581 382.955444 57.004192 382.974426 32.210667 383.143646 17.050676 383.243927 11.720758 383.321991 22.149534 383.635559 13.740774 383.643158 10.238886 383.805664 13.746369 384.443085 14.776927 END IONS BEGIN IONS TITLE=CCMSLIB00016268585 PEPMASS=472.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OT-R antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33) INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268585 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268585 SCANS=4683 56.043194 223.110382 81.042145 139.677017 82.049637 271.382507 83.057732 1025.036255 91.052605 62.87228 93.069077 116.515869 103.053154 220.161026 113.069923 647.708923 120.080719 2019.666626 128.049728 99.80938 132.081375 105.462769 148.075424 182.544785 151.054031 362.046722 152.062103 4840.002441 165.06987 2308.534424 166.070145 44.371536 167.085419 5906.54248 167.099503 112.739288 195.051102 32.695305 195.06311 135.413895 195.080978 81679.695312 195.098312 769.59082 195.283783 50.278072 195.486954 42.1241 195.495056 49.840126 195.881973 21.977901 196.031021 25.150883 196.046417 12.424076 196.209839 46.529552 196.264633 28.832745 196.275299 49.606148 196.282089 46.480236 196.413589 15.148162 196.4272 18.824242 196.505981 19.897217 196.617645 18.55249 196.843796 21.853559 197.537369 14.826273 277.131683 181.344727 307.139465 123.285843 307.147156 220.9767 END IONS BEGIN IONS TITLE=CCMSLIB00016268586 PEPMASS=494.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OT-R antagonist 1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33) INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268586 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268586 SCANS=4684 77.020828 84.183632 121.037132 398.820801 142.038834 308.803406 223.082001 118.634674 239.080063 74.887901 254.08783 41.600903 268.103973 133.478256 271.124023 54.243065 282.08313 105.414062 299.11676 118.808868 325.093536 17.931488 395.170197 93.226471 423.166016 105.830154 462.179596 1858.312988 464.195099 29.029438 494.200989 40.589588 494.20575 573.147705 494.213165 45.210423 END IONS BEGIN IONS TITLE=CCMSLIB00016268587 PEPMASS=290.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=111035-53-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=ClCCCc1cc(N2CCNCC2)nc2ccccc12 INCHI=InChI=1S/C16H20ClN3/c17-7-3-4-13-12-16(20-10-8-18-9-11-20)19-15-6-2-1-5-14(13)15/h1-2,5-6,12,18H,3-4,7-11H2 INCHIAUX=LVTXJSCORTYVAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268587 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268587 SCANS=4685 41.0392 110.956886 70.065056 147.40477 120.058571 223.180832 128.049973 673.649292 146.072403 116.529922 171.091736 1640.496216 END IONS BEGIN IONS TITLE=CCMSLIB00016268588 PEPMASS=298.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TREPIPAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)CCN(C)CC2c1ccccc1 INCHI=InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3 INCHIAUX=ICPHJSKVAZMKIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268588 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268588 SCANS=4686 42.034256 109.103577 44.049694 1358.865112 44.058426 15.548843 50.736313 26.342384 51.024334 132.002396 57.033958 48.597477 58.065456 530.831604 58.070595 31.586863 65.039368 110.924255 70.065056 60.606125 71.047897 35.201393 77.03833 798.668091 79.054291 1541.063599 90.046082 147.575424 90.048645 49.307323 91.054047 2555.670654 91.06218 64.217896 92.062103 188.837036 95.048012 84.741791 103.05407 1397.533813 103.066086 64.5093 105.033249 90.817429 105.039497 59.221458 105.070198 3588.952148 106.07032 37.71489 107.048958 1056.644897 107.055077 54.717358 115.054703 200.367188 117.070549 143.862122 118.041718 406.255463 119.049324 478.048431 119.053619 62.072594 121.064629 802.04425 121.072403 75.965981 121.079956 27.144276 122.035988 67.553596 122.066521 11.569369 123.044075 77.44471 128.063049 241.359116 131.049057 321.551331 132.057953 32.631561 133.06459 1036.322021 133.071991 61.940716 133.090134 77.150467 134.072662 1218.472046 134.081116 73.691071 135.044144 900.567871 135.071152 62.088924 136.052002 119.521263 137.098053 39.303837 138.068268 41.058929 141.06958 66.107338 143.047363 72.258644 143.060318 27.281895 143.08667 64.374329 144.080688 75.988403 145.064255 206.110687 146.095383 114.222229 147.066772 37.913231 149.054306 30.91254 149.05986 268.264893 150.067551 2977.142578 150.090668 56.848988 155.084549 34.503063 157.100449 27.177032 158.07074 34.90823 159.081131 47.86282 161.05925 273.780212 161.082397 54.483372 162.091171 93.237183 163.075668 27.198641 164.082809 28.141478 165.069016 72.636314 165.091064 8465.478516 165.100464 183.370514 165.106216 67.829079 165.951813 13.624643 174.069031 53.992817 175.096664 52.066418 176.084457 313.850525 176.10817 36.287773 178.078644 87.727867 181.101913 91.19368 189.09024 325.926208 192.102295 182.304626 194.074371 40.158073 194.103943 56.009785 194.117569 115.790039 195.080307 75.177498 204.100494 70.171043 205.066391 22.019987 206.118896 83.785721 208.087616 127.324394 220.089188 33.059723 221.098022 43.03878 222.102921 83.220963 224.120331 54.568253 235.10965 92.150635 236.120041 261.688995 240.115173 410.672516 252.114227 141.326706 252.12085 20.927084 254.12912 59.204334 255.13736 133.629471 267.131958 52.247128 267.139282 217.986664 267.14859 52.212074 269.157104 63.608894 282.149597 42.947266 298.180695 1341.859985 298.198456 36.554779 END IONS BEGIN IONS TITLE=CCMSLIB00016268589 PEPMASS=270.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=orphenadrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1 INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268589 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268589 SCANS=4687 51.023666 109.348396 53.038654 543.854736 77.038315 996.031738 79.054146 226.779434 91.05632 111.715378 103.053909 3887.478027 103.064125 126.234985 115.05381 1915.967651 129.071579 93.887527 141.069717 7401.080078 141.081635 99.282372 152.062561 990.94635 153.06929 2632.496582 155.086151 83.177925 164.062622 156.844131 165.028854 122.956528 165.069641 26471.181641 165.085602 110.488426 165.769592 12.595769 166.046951 89.998955 166.077469 41380.882812 166.092056 210.004608 166.195007 57.988834 166.870117 15.927389 167.099747 43.777309 167.21933 47.535236 167.236862 20.458521 167.353241 21.255157 167.362778 14.474627 178.078278 1503.390381 179.085587 4588.804688 180.609467 23.901566 181.101044 38887.265625 181.115662 177.466736 181.931717 22.767122 181.994553 21.981989 182.012527 13.248365 182.058823 27.274485 182.202347 53.685345 182.487473 12.097548 END IONS BEGIN IONS TITLE=CCMSLIB00016268590 PEPMASS=480.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-609754 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1 INCHI=InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3 INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268590 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268590 SCANS=4688 42.034359 337.823578 56.05022 335.573639 83.060555 8367.237305 110.998375 100.221375 138.994186 918.361572 139.00737 28.753744 140.966583 10.161512 286.0849 94.06768 398.09317 542.449036 400.087311 51.611919 480.147491 2084.304199 480.177399 23.351496 END IONS BEGIN IONS TITLE=CCMSLIB00016268591 PEPMASS=369.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cinnarizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2 INCHIAUX=DERZBLKQOCDDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268591 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268591 SCANS=4689 92.057991 36.125683 115.054466 409.482971 117.069786 1749.750366 128.063248 274.176575 141.068985 415.664276 151.055664 474.74588 152.062164 10668.787109 152.072891 191.708862 165.069855 7987.85498 165.085983 94.769157 166.081879 41.308868 167.044632 16.738703 167.074081 58.245598 167.085419 49319.753906 167.096512 95.045143 167.100861 273.289093 167.112152 26.868191 167.460876 29.808426 167.777451 26.682613 167.797668 19.494511 167.849457 14.234332 168.116913 21.452864 168.925552 28.768143 169.066422 55.372765 179.061752 29.609844 END IONS BEGIN IONS TITLE=CCMSLIB00016268592 PEPMASS=341.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=8-Prenylnaringenin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCc1c2OC(c3ccc(O)cc3)CC(=O)c2c(O)cc1O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268592 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268592 SCANS=4690 39.024273 72.74839 41.037209 55.956825 53.038715 167.27446 55.018238 1548.649658 68.997322 839.192566 69.033829 651.329529 77.038399 50.652546 79.018082 656.403748 81.033249 1035.013916 91.053917 216.995789 92.997406 711.071472 97.028877 277.201813 99.007637 624.896423 103.053879 82.011803 107.048737 814.12146 109.028625 444.995514 111.008659 86.300003 119.049187 274.693115 121.065071 106.901024 123.007805 1192.785767 135.043655 41.513374 137.02327 1104.741333 147.00647 51.894966 147.043335 360.68277 165.018433 17018.666016 165.030151 116.99453 165.070663 58.31089 166.353561 35.016724 179.035034 335.457184 183.02951 249.139267 191.035919 182.909988 213.057693 67.12178 221.081558 48.91478 239.071838 29.611513 243.06842 197.845642 267.064209 85.030151 285.076843 419.590271 341.137146 73.215759 END IONS BEGIN IONS TITLE=CCMSLIB00016268593 PEPMASS=304.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5723477 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1 INCHI=InChI=1S/C17H25N3O2/c21-17-19-10-4-12-20(17)11-3-9-18-13-15-8-7-14-5-1-2-6-16(14)22-15/h1-2,5-6,15,18H,3-4,7-13H2,(H,19,21) INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268593 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268593 SCANS=4691 41.038944 225.882675 42.033928 544.793884 44.049934 15935.046875 44.057175 213.369537 56.013466 820.686401 56.050205 207.050095 58.065281 214.264435 70.064995 2962.705078 72.080444 268.237518 85.076157 161.017548 91.054108 149.162201 96.080818 142.564438 98.09626 935.299866 107.048004 112.407547 113.070961 78685.273438 113.083595 1054.075806 113.682648 28.041702 113.842766 49.526054 114.261482 29.429409 141.102264 65084.273438 142.00885 14.563547 142.077225 16.393377 142.116913 12.748529 304.201996 1105.218018 END IONS BEGIN IONS TITLE=CCMSLIB00016268595 PEPMASS=391.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-613 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1nc(CN2CCC(c3c[nH]c4ccccc34)CC2)cs1 INCHI=InChI=1S/C18H22N4O2S2/c1-26(23,24)21-18-20-14(12-25-18)11-22-8-6-13(7-9-22)16-10-19-17-5-3-2-4-15(16)17/h2-5,10,12-13,19H,6-9,11H2,1H3,(H,20,21) INCHIAUX=XLFASBVDVQTBES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268595 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268595 SCANS=4693 39.022907 67.775383 42.034195 421.632935 43.028801 159.405319 44.052082 213.13443 44.979996 296.285034 54.033646 63.419453 55.054737 477.785309 56.049702 4738.422852 56.058887 51.689003 57.057766 628.96936 58.994812 164.355042 67.042854 66.294044 68.049683 115.417839 69.045113 789.500793 70.065224 276.860565 70.995132 2671.207031 72.990273 117.17572 73.011047 202.672318 74.005585 165.880432 78.984566 1608.869507 79.029427 76.338501 80.04863 271.240112 82.065269 2128.506104 83.06028 1427.836426 83.07267 58.691921 84.080986 3163.53125 84.09317 26.822338 84.998642 109.789528 86.005707 1832.65979 86.013535 111.730782 86.998558 55.444347 100.022911 236.333023 100.030258 101.800262 101.017563 636.648438 106.0653 91.796494 111.001945 202.611725 112.009178 1941.856567 112.01989 45.571175 112.772049 32.770683 113.006676 101.382599 113.016953 16893.125 113.029007 161.420776 114.004631 62.190281 114.01384 218.238312 114.024239 1933.081177 114.078728 15.793063 117.069336 68.452194 118.065613 340.745209 126.026093 119.746811 127.032112 553.063171 127.047127 118.165833 129.011658 324.429413 129.069885 91.805321 130.064911 655.277161 132.078552 72.001762 136.098572 61.152168 139.03334 170.855515 141.033798 90.793594 142.064667 137.180954 144.059067 54.510975 144.080582 2283.847412 151.033096 75.027061 152.038315 21.165686 154.041321 208.866058 156.059845 31.464291 156.080826 536.639282 166.056366 84.021172 168.058151 498.125732 170.08313 84.455093 170.097076 707.581604 178.058929 42.21516 182.074463 55.269779 182.096207 158.435211 184.112747 134.157623 185.10643 100.270294 190.994186 13079.730469 191.011307 109.734116 191.988037 97.342567 192.249695 27.379959 192.566223 16.413616 192.990082 352.497131 194.074265 1419.790161 196.345093 13.655356 198.110123 20.477057 199.122803 5954.298828 199.133591 32.824135 201.13887 1866.790527 201.156723 13.869293 213.139023 189.354736 220.020355 375.660522 221.017563 60.251133 222.035477 191.92215 229.068298 280.617554 243.080933 42.639996 256.091217 143.708221 269.101288 59.279774 272.052399 48.836338 274.068054 2738.379639 275.061829 65.927635 282.101685 127.587593 295.105652 42.584641 297.114716 116.339478 308.049957 513.355774 308.055939 293.41806 311.134521 240.518692 313.14679 242.982376 336.085327 38.708981 391.12619 4203.717285 393.122284 133.003662 END IONS BEGIN IONS TITLE=CCMSLIB00016268596 PEPMASS=421.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=U-104067 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2c(c1)c1c(N3CCCC3)nc(N3CCCC3)nc1n2CCN1CCOCC1 INCHI=InChI=1S/C24H32N6O/c1-2-8-20-19(7-1)21-22(28-9-3-4-10-28)25-24(29-11-5-6-12-29)26-23(21)30(20)14-13-27-15-17-31-18-16-27/h1-2,7-8H,3-6,9-18H2 INCHIAUX=OSWIGURBWHFXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268596 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268596 SCANS=4694 42.033932 90.805756 58.065582 29.059801 68.049911 38.883957 70.0653 758.218445 70.07032 43.978817 84.080971 379.240662 86.096291 227.117401 96.079277 54.497452 112.07489 49.825184 114.082893 25.911703 114.091202 3636.949219 114.098984 83.199623 169.07663 16.83408 171.094955 48.916836 195.088913 46.309357 196.086014 21.436764 210.112793 19.91091 238.134308 164.674576 307.182861 74.57991 308.177307 17.473883 308.187622 88.615776 334.175201 44.124676 334.20285 4975.573242 334.222748 61.372711 334.230164 16.728193 335.194031 84.942856 419.261017 28.226105 421.05365 28.562706 421.27124 5921.32959 421.294525 90.211502 421.316528 23.932173 422.256927 47.074245 END IONS BEGIN IONS TITLE=CCMSLIB00016268597 PEPMASS=312.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bufenadrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C INCHI=InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3 INCHIAUX=OGNRRAFRDFGFKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268597 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268597 SCANS=4695 39.023033 54.24025 41.038464 184.095276 53.038788 153.998535 55.054707 101.27475 57.069988 657.624512 65.038918 620.138 67.05471 868.539062 67.063591 34.851246 77.038734 265.04303 79.054565 552.45636 88.07608 34.925785 90.902382 62.187027 91.045898 32.437412 91.054131 24642.529297 91.065681 230.085098 91.780281 19.731779 91.818542 16.052275 103.054214 2037.89856 105.040352 28.539215 105.069946 10556.34375 105.07756 102.252045 105.08213 28.559893 105.853127 14.119851 105.998611 26.966566 106.083923 54.413639 106.337151 17.139952 115.053894 3201.723389 116.61586 33.138706 116.838745 21.755625 117.051079 42.598095 117.069832 14882.679688 117.078957 148.686661 117.084694 56.39838 117.727814 10.024081 117.944321 25.368265 118.086487 46.141304 119.085403 783.423706 127.052559 101.083397 127.06205 61.099133 128.062408 1057.944336 128.072647 38.989727 130.077469 5255.459961 130.08963 64.844711 130.093246 57.158833 131.085007 353.608948 141.070053 527.134521 143.085876 2236.401611 143.098572 12.941724 145.062317 53.860909 145.068939 63.416615 145.101486 25944.552734 145.116119 162.676804 145.718353 39.438812 146.917389 24.32152 151.155365 19.531471 152.063187 208.311996 154.076492 78.276276 165.069519 1009.603027 165.085876 68.53688 166.069809 95.444305 166.101395 46.475597 167.085526 2982.019287 178.076736 185.420654 179.08577 849.801636 180.097549 50.74823 181.100952 1715.921875 193.101852 81.440102 194.111328 41.740799 195.116608 94.605782 221.132095 135.528717 223.148895 1559.039673 END IONS BEGIN IONS TITLE=CCMSLIB00016268598 PEPMASS=490.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxethazaine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268598 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268598 SCANS=4696 195.110901 156.614029 226.116196 721.08667 358.2099 894.946411 490.307068 1244.301147 492.308899 105.925171 END IONS BEGIN IONS TITLE=CCMSLIB00016268599 PEPMASS=468.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxethazaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268599 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268599 SCANS=4697 44.049782 2991.629883 45.033932 153.552414 55.054935 185.033234 56.035103 37.425407 56.049774 3338.467773 56.060509 67.327621 58.065323 976.39801 72.044518 3534.286621 74.033356 11.208268 74.060112 41664.007812 74.069809 411.203156 74.310135 29.592932 74.465172 23.782654 74.680435 22.228699 75.057045 199.790161 84.0448 319.074005 86.04409 61.388649 86.060051 14401.705078 86.067169 223.429047 86.813278 28.111134 87.056664 78.112663 88.0765 146.415054 90.922859 63.938583 91.054214 10285.84082 91.066048 68.666054 92.164688 34.787468 97.075951 151.598618 101.071274 679.229614 105.070526 577.982056 115.086807 2251.956299 115.098289 91.522964 117.102142 250.933548 127.085594 291.939087 132.065201 320.468079 133.101318 1908.637573 143.081635 265.699127 145.01239 53.899837 145.071228 34.254154 145.082825 49.602345 145.097229 61045.253906 145.112808 412.616821 145.446762 48.49617 145.454147 13.256588 145.714188 14.53396 145.808548 44.642342 145.948212 26.249744 145.973175 20.801201 146.091019 97.09446 146.145615 13.243328 146.324677 20.148136 146.431305 19.768557 164.143433 751.476196 173.091873 225.347946 186.123352 451.224121 204.134277 5555.471191 277.19165 713.370056 336.230957 200.794922 336.240784 118.111565 468.325043 45.927048 END IONS BEGIN IONS TITLE=CCMSLIB00016268600 PEPMASS=588.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0359 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1 INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3 INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268600 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268600 SCANS=4698 170.096237 399.473419 245.119751 488.419281 422.117096 109.320076 424.13443 189.097351 438.115601 127.203476 445.213684 92.600349 451.150696 97.36805 452.11618 59.292477 452.133972 294.837341 454.141235 77.436455 465.159241 42.096649 469.151093 88.767807 494.135132 42.987606 494.152588 1570.549438 494.195496 35.428024 496.14566 42.956776 508.168213 5561.525391 508.46817 43.696709 508.716644 17.069021 509.014252 15.37274 509.158173 130.037018 509.177185 44041.28125 509.204376 638.200562 509.23288 16.306664 509.489197 21.662315 509.84021 13.72325 510.822632 16.066025 510.885895 22.686695 510.969147 43.482471 511.273956 45.40847 511.295258 30.197203 511.342468 28.694057 511.387604 14.49484 511.526123 30.137089 512.069763 24.775997 512.108459 18.320934 588.163818 433.048645 END IONS BEGIN IONS TITLE=CCMSLIB00016268601 PEPMASS=610.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0359 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1 INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3 INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268601 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268601 SCANS=4699 508.170258 62.207962 508.175903 56.749947 530.151917 1808.506836 530.174561 56.868057 531.13623 95.404877 532.147583 94.089539 END IONS BEGIN IONS TITLE=CCMSLIB00016268602 PEPMASS=465.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enzalutamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(F)cc(N2C(=S)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C2(C)C)cc1 INCHI=InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30) INCHIAUX=WXCXUHSOUPDCQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268602 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268602 SCANS=4700 56.050964 103.05204 58.028858 918.855286 112.055763 343.117126 115.053459 106.981598 152.021881 32.638126 152.087311 1457.117432 153.084946 94.127991 154.993546 234.380615 156.028671 1146.540039 178.066315 1266.733521 209.107727 3753.797852 209.124191 90.500259 229.004059 292.451965 252.075897 191.545105 380.048096 1765.258179 434.060883 162.669388 465.097168 540.19458 END IONS BEGIN IONS TITLE=CCMSLIB00016268603 PEPMASS=535.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GV150013 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40) INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268603 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268603 SCANS=4701 67.053764 412.848206 79.055161 225.058929 81.069687 607.102112 93.069588 771.075989 107.086052 436.636047 121.101059 341.127014 149.132645 2615.907959 223.088989 93.908379 371.212616 425.37439 398.2229 1084.230103 399.20874 401.540283 416.232208 5357.692871 END IONS BEGIN IONS TITLE=CCMSLIB00016268604 PEPMASS=517.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB-743921 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3 INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268604 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268604 SCANS=4702 58.065075 366.091736 65.037865 59.747887 77.037552 95.586563 79.054115 41.697891 91.054016 6741.772461 91.061508 118.367203 93.06971 362.364105 98.092125 89.161789 105.069862 1224.712402 105.077629 63.022472 109.065216 238.752899 112.112274 68.798965 115.052475 45.719044 117.069695 80.660988 118.981079 44.575737 119.003975 94.13269 119.033028 56.38422 119.049309 62804.234375 119.061829 1066.709351 119.085579 1720.484497 119.096291 60.607147 119.366707 55.866226 119.37365 38.277794 119.54538 32.02565 119.576752 26.739441 119.763016 37.340538 119.7985 31.556269 119.90712 17.820889 119.921135 12.590492 119.957321 30.556341 119.963646 11.896589 120.154053 19.829622 120.808395 30.604332 121.057869 43.800476 128.061447 270.627319 129.071716 159.260696 131.0858 284.257751 132.080246 273.707428 136.07486 185.829605 141.00943 170.845734 145.064987 48.289558 148.076202 283.144196 148.917007 89.428154 153.067062 60.05397 154.989151 3454.147461 154.999908 71.894981 156.093491 183.724197 162.092773 61.377636 163.030197 119.661377 165.008301 116.85099 176.107147 38236.558594 176.123596 174.861084 177.214142 22.567831 177.22934 33.725136 177.265656 21.191458 177.45256 19.493683 177.740967 19.490156 177.767883 21.669399 179.025696 104.650337 181.005066 151.918808 184.089981 231.862869 193.004242 818.812561 193.133865 1259.215454 207.02121 735.489014 209.016342 63.82933 212.085526 75.249863 219.055084 307.765381 221.053009 45.756561 229.040924 44.781021 231.019501 114.145676 232.026215 224.485672 234.031342 57.921165 247.052444 4714.182617 247.075531 72.702263 247.182129 473.97702 265.038544 67.512161 271.052338 261.270782 272.053436 20.471586 281.032501 179.467529 282.043243 1052.805542 283.034546 55.176865 283.050415 1106.812134 284.041077 177.4888 290.115936 94.247787 296.062103 151.918808 297.101349 143.013824 325.098419 8185.113281 327.552032 18.228815 338.135193 66.054665 340.132141 39.753254 363.244598 68.819145 381.174011 32.346024 382.157532 368.931793 474.169525 899.650452 500.195251 105.142426 501.202698 84.469002 502.199768 83.521477 518.225769 44.028755 END IONS BEGIN IONS TITLE=CCMSLIB00016268605 PEPMASS=352.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ADINAZOLAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n21 INCHI=InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3 INCHIAUX=GJSLOMWRLALDCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268605 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268605 SCANS=4703 25.641645 123.0 27.713917 140.0 27.856314 37.0 28.076416 71.0 29.587542 115.0 32.812229 39.0 33.905281 185.0 34.014198 69.0 34.022442 37.0 34.93079 106.0 34.976288 114.0 37.932423 115.0 38.116436 115.0 41.507835 45.0 42.033882 2231.0 42.59248 47.0 44.029163 130.0 44.050007 294.0 44.061474 108.0 46.664513 124.0 47.038628 133.0 47.675228 120.0 48.113262 110.0 48.977753 79.0 49.327911 128.0 50.829433 109.0 51.748386 44.0 54.609169 116.0 55.481945 40.0 56.049503 1405.970703 57.017944 142.0 57.606506 89.0 57.858303 114.0 57.947937 90.0 57.96468 141.0 57.981419 160.0 57.992184 47.0 58.010124 159.0 58.028072 37.0 58.035248 144.0 58.042427 116.0 58.065891 139976.0 58.074474 5807.0 58.20887 63.0 58.226845 50.0 58.280788 67.0 58.286293 542.0 58.290657 517.065552 58.295158 156.934464 58.322544 150.0 58.32756 49.0 58.333557 63.0 58.404354 37.0 58.430763 37.0 58.536461 41.0 58.604973 38.0 58.616997 55.0 58.645859 40.0 58.696388 50.0 58.736103 50.0 58.85051 54.0 59.04586 59.0 59.062756 196.0 60.028679 36.0 60.727966 47.0 78.041611 93.0 84.092979 97.0 111.078629 124.0 115.036339 109.0 116.050972 144.0 125.094894 120.0 128.739746 48.0 140.047791 222.0 141.057007 90.0 146.056763 74.0 165.016464 96.0 167.02597 101.0 177.019745 89.0 191.030136 103.0 205.085709 51.0 255.066467 64.0 266.089752 481.0 266.09964 84.0 267.094635 106.0 279.069244 75.0 281.083649 195.0 291.030334 47.0 292.100403 66.0 292.108459 184.0 292.127228 51.0 292.599884 52.0 292.935791 76.0 293.110291 64.0 294.081787 207.0 295.020111 53.0 295.07135 188.0 295.079468 69.0 295.087555 96.0 296.080017 145.0 296.085693 89.0 298.108887 95.0 300.097198 85.0 307.075256 84.0 335.145233 50.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268607 PEPMASS=568.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=145455-35-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O INCHI=InChI=1S/C32H37N7O3/c1-21(40)19-33-32(2,3)18-29(41)34-27-17-16-24-8-4-7-11-28(24)39(31(27)42)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30-35-37-38-36-30/h4-15,21,27,33,40H,16-20H2,1-3H3,(H,34,41)(H,35,36,37,38) INCHIAUX=AYBCFPXLXOLPIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268607 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268607 SCANS=4705 41.038956 153.44548 42.034344 186.319641 56.05265 15.080369 58.065395 1429.167114 59.049347 123.084915 70.064972 737.446655 71.084686 74.674339 76.07576 766.026123 79.054184 154.757187 81.07016 198.712845 83.049042 1203.536255 83.073471 185.299637 84.043518 106.209061 98.079926 30.610569 98.096603 38315.78125 98.108498 301.753998 98.153214 11.02868 98.739502 16.856417 98.833267 76.117363 98.850685 75.410194 99.093048 220.717377 99.114494 110.100761 115.909637 77.726608 116.054977 31.87472 116.106956 104377.710938 116.120232 1211.701416 116.42009 219.389267 116.426888 187.66304 116.922188 65.933212 116.967178 36.741135 117.087234 10.720567 117.120209 114.972466 117.588936 38.812832 117.991402 25.930191 118.066162 58.782078 132.078903 313.559082 144.080811 466.7323 153.071808 79.670952 177.101013 254.572281 178.07666 142.717926 179.078018 40.564526 180.080627 863.19104 180.091263 50.165474 190.08606 74.140762 191.070496 92.749435 192.072083 131.310165 192.081345 133.126495 193.067398 109.171707 194.070129 58.107742 195.091064 122.303787 203.118378 154.443787 207.091599 15667.841797 207.102097 242.413513 208.109146 124.959442 209.024826 15.08094 209.079575 44.890572 225.101501 299.532135 235.098267 1957.376709 249.102158 936.184021 265.132355 160.627747 289.132721 414.697205 338.168457 128.79454 366.1716 405.630981 368.177368 211.364319 369.161346 185.45813 380.173889 211.291473 383.186279 896.822815 407.185516 70.453972 410.182709 64.395279 411.192291 1217.352417 412.199036 66.922638 420.207306 170.355484 421.205658 112.921326 425.19635 1370.57605 435.192444 258.484711 437.174042 108.246803 441.228058 153.689072 447.221588 33.384338 453.202057 597.034119 465.231354 669.296936 494.235687 62.889061 498.280273 76.281708 540.293884 331.945862 541.293884 64.789688 569.308777 213.106384 570.309082 69.325638 END IONS BEGIN IONS TITLE=CCMSLIB00016268608 PEPMASS=368.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SS-750 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-20-8-18-7-19-20)10-4-3-9(14)5-11(10)15/h3-5,7-8,21H,2,6H2,1H3 INCHIAUX=IXUDUJWKLANEIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268608 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268608 SCANS=4706 43.029476 342.518066 56.036743 231.551285 58.995975 47.396755 66.014824 97.349464 66.984413 104.396576 67.002617 132.891754 68.980095 96.961342 69.044205 246.63324 69.962395 59.21056 70.039986 22002.476562 70.049393 189.960678 70.503777 30.551491 70.710564 17.396313 71.03746 309.872925 77.005585 1237.187256 82.0401 15814.042969 82.049118 121.310081 83.036896 171.482269 83.047752 18978.007812 83.05619 179.32959 84.909698 83.414307 90.996956 17.004904 91.0252 66.108124 92.019447 283.648071 95.016777 381.894165 97.011177 191.114517 119.029762 726.34613 127.035431 3785.425293 137.018219 142.277771 139.035461 2181.061035 141.015152 523.420837 145.025879 179.882904 149.59024 46.384979 152.031158 62.817348 154.047974 55.365387 155.031769 324.255707 157.025681 2129.414307 163.016983 394.87738 165.014877 1058.762207 165.027924 93.101135 169.025803 1447.391968 170.039474 40.949165 175.013138 35.611813 181.043594 29.235748 183.028595 115.410965 185.021469 2755.170654 188.021133 46.516006 189.031891 5052.733398 189.040405 21.887987 197.055222 115.988029 199.022781 348.053192 199.049286 132.836456 205.026962 3094.589355 205.037506 111.662643 206.035812 431.11319 208.066376 54.992367 224.06337 1706.643555 226.0578 50.797195 238.057327 197.547653 254.051773 363.034668 256.046844 209.748718 257.056946 1298.587158 258.044861 90.752831 258.064728 9195.90625 258.086243 72.057526 259.057709 45.300694 259.080994 37.956867 272.065125 72.502541 274.060364 930.622498 368.068573 4255.228516 368.085175 31.115976 END IONS BEGIN IONS TITLE=CCMSLIB00016268609 PEPMASS=492.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-8835 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268609 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268609 SCANS=4707 54.034496 118.550774 81.044891 1010.321411 91.053757 53.567844 131.066299 40.265854 247.1259 47.628838 263.142487 25.278803 409.175903 59.807388 420.205963 23.606127 420.22345 1489.334961 462.229248 99.17762 462.235504 42.528294 492.244965 3161.68457 494.239166 26.680166 494.2547 41.120598 END IONS BEGIN IONS TITLE=CCMSLIB00016268610 PEPMASS=470.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-8835 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1 INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24) INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268610 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268610 SCANS=4708 43.018139 314.986725 44.049587 118.795876 45.033863 417.871033 55.018013 508.662903 56.049522 846.863586 57.068951 76.640442 70.066856 221.86528 73.028549 1195.24231 80.048416 108.466103 81.044067 147.147079 82.064911 2170.782959 83.06176 55.644787 83.074722 107.471245 84.080734 531.608948 93.044434 89.227074 94.066505 95.078964 96.080025 274.159851 98.096725 88.091408 108.06778 57.83828 109.075775 413.235016 111.092369 119.996452 120.079735 168.064819 149.046616 102.066528 162.038757 228.522186 177.051315 98.459549 189.050339 74.218658 204.06163 145.98114 232.095627 133.876938 242.078293 60.329399 244.0923 87.281509 258.110077 358.970215 270.104797 65.989731 270.109619 323.185577 272.125977 71.294952 286.139801 92.136513 287.13736 258.673309 298.141083 185.506958 313.152679 674.123962 315.161133 17.400923 315.16748 1648.953247 316.166473 77.251389 339.17218 56.419895 341.146393 90.726212 341.183838 295.954559 357.177094 239.578949 369.176056 542.383728 369.218384 46.433537 370.20575 602.211304 370.223511 83.424889 381.204681 55.955421 381.215363 480.297729 396.225525 2181.484863 398.22641 46.899071 398.241486 18996.470703 398.769257 17.947571 399.265625 33.338226 410.240723 1053.845703 412.22345 69.88588 423.247681 104.230278 424.22052 2069.993652 424.256531 191.224823 434.24231 269.222534 440.251678 10378.894531 440.27359 32.411633 440.287445 24.589422 442.234344 32.072113 452.251556 16202.328125 452.269165 19.658798 452.276398 157.441956 453.283905 20.529175 453.290009 57.309147 470.197968 61.199799 470.262451 12761.895508 470.285339 157.792389 470.321106 26.65276 END IONS BEGIN IONS TITLE=CCMSLIB00016268611 PEPMASS=433.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04937319 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1 INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268611 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268611 SCANS=4709 39.023552 101.228104 42.033562 159.972961 43.040955 105.518913 44.049801 3267.725342 44.057541 120.292969 66.03334 417.289673 72.044426 787.253906 81.044937 54.449734 93.044907 939.936157 101.038185 263.447571 108.057198 170.002151 109.039162 332.102295 115.054451 311.05191 129.033127 5044.810547 140.049652 73.642166 142.065338 353.268097 151.074097 83.351357 157.047653 52.738384 158.035812 476.993378 158.061417 114.516754 168.068878 132.590256 168.075928 337.535156 169.051971 500.7435 170.059143 543.407593 172.040115 94.57946 172.053009 141.975128 184.053055 108.161079 185.058838 189.125412 186.053497 116.292969 186.063507 137.263779 187.086868 87.516754 197.047714 147.305923 197.069351 379.020569 198.05336 465.667053 212.06723 74.512436 223.049377 103.033508 225.066086 710.492004 239.081497 98.57946 251.047287 259.298431 253.060654 2798.202881 271.071686 446.044769 281.057068 949.770691 296.102966 3355.999512 299.067505 184.460526 305.107056 109.391342 306.086487 321.843231 324.097961 39350.753906 324.984589 43.098377 325.660553 29.322163 332.113617 1940.61377 333.096619 245.93866 342.108826 5110.246582 342.134827 40.035671 343.099518 261.257172 346.129303 140.742706 360.108124 1893.582886 388.104919 261.523346 415.150482 863.519287 433.161743 102.55027 END IONS BEGIN IONS TITLE=CCMSLIB00016268612 PEPMASS=455.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04937319 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1 INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29) INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268612 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268612 SCANS=4710 325.135895 54.544746 353.12851 73.224037 366.136261 109.757187 394.130035 36.248154 411.156616 92.575684 453.20343 598.761414 455.143036 192.011765 END IONS BEGIN IONS TITLE=CCMSLIB00016268614 PEPMASS=449.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UP 27522 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12 INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30) INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268614 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268614 SCANS=4712 392.153625 56.967854 392.161255 98.462875 406.165741 226.951202 421.170197 41.297115 449.185333 24.772972 END IONS BEGIN IONS TITLE=CCMSLIB00016268615 PEPMASS=427.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UP 27522 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12 INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30) INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268615 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268615 SCANS=4713 41.03878 171.083649 43.028973 111.371063 53.038681 100.500526 55.028961 47.38858 55.054295 1172.259399 57.044739 116.444824 65.038742 160.568008 67.028801 67.500771 67.054344 2190.356934 67.061119 40.521709 69.008621 114.92173 70.039528 101.002853 77.038475 1123.898071 79.018753 118.69799 79.054527 303.080627 80.064087 143.138306 82.040016 60.617741 83.049271 1070.555542 85.050613 3120.689697 85.057091 114.994247 91.054306 1756.175659 93.047768 61.120514 93.070122 2681.130127 93.081734 72.287895 94.065285 110.261024 95.035217 270.591736 95.049423 103.368607 95.085678 1525.728638 95.094604 57.371284 97.05117 807.543335 103.056015 52.045841 106.038994 58.439339 106.066841 275.613525 108.080666 498.078003 109.051147 175.656296 109.064026 201.021881 109.075912 65.087883 111.03006 9506.856445 111.037422 85.234169 111.041962 161.369186 111.067039 66.270264 112.027344 102.800148 116.049698 77.77993 119.048401 321.116425 120.080429 105.795547 121.05114 113.469269 121.064034 993.601868 121.075706 62.034431 125.08252 415.815826 133.061234 60.40884 133.075882 216.610443 135.066574 3184.958984 136.046738 74.715118 136.088638 63.913242 137.058304 257.371643 137.082306 105.35556 147.069366 45.128704 148.045944 59.436611 148.075317 134.352158 148.087448 164.617416 149.044434 122.728607 149.082809 892.507202 150.10231 198.628799 159.055298 141.759094 160.086884 236.59523 162.066681 41.172279 162.0905 359.136292 163.061737 1693.647217 163.075272 78.15036 163.084717 95.120781 175.061111 568.965332 175.098175 125.111351 177.077484 181.478912 177.113571 2520.678955 177.123581 63.245537 178.066147 339.678986 180.080978 369.046692 185.082245 85.49131 187.061035 127.1782 187.098633 113.249596 189.07576 165.936417 190.064209 58.907745 191.074341 196.586319 192.080429 833.245056 193.091782 66.84082 195.091553 3648.573486 195.10228 43.79594 195.108154 54.202579 201.079376 51.12624 203.094604 602.276062 204.081696 225.290695 205.108414 20474.070312 205.116684 148.884216 205.125381 105.480324 206.099548 187.382523 207.091263 691.64209 208.099365 1684.959351 209.097427 128.517929 220.112747 748.322876 220.133057 78.229935 221.087463 63.963921 221.110138 47.480267 230.097076 58.394978 241.088654 71.21347 244.097809 70.091957 245.095673 374.558228 246.115692 88.268661 254.092911 61.122345 257.090851 44.742947 258.115173 197.042358 270.12207 72.588478 270.131134 127.31086 282.117432 54.419804 283.100067 66.211853 287.153168 674.963501 298.120972 98.769989 299.122253 47.110458 300.123138 83.357384 313.136505 43.457657 314.106079 157.363907 315.148499 838.413269 316.147339 49.695107 328.11911 1007.4198 329.177521 83.715332 338.104187 161.457977 340.118225 196.417831 341.114655 350.725403 341.133514 42.57552 353.114532 48.657566 354.134399 41.698414 355.119476 262.619568 355.130951 972.911743 356.138489 125.570656 357.150635 49.105949 368.147125 52.497196 381.180786 207.756607 382.167633 435.460083 399.192688 5347.428223 426.215912 44.232594 427.220642 79.210976 427.268677 47.931381 END IONS BEGIN IONS TITLE=CCMSLIB00016268616 PEPMASS=376.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pipamperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27) INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268616 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268616 SCANS=4714 44.023167 978.587891 44.059544 1883.524414 53.046677 548.474121 55.025017 242.365036 55.061195 5427.551758 55.067562 64.190254 70.068932 2160.574707 70.104858 55.734039 80.051147 90.557274 81.036201 756.996399 81.071938 94.693222 84.082184 249.079666 86.097664 566.659485 95.030518 1832.246216 98.006226 128.763 98.033585 58.881496 98.047249 97.656357 98.061371 68719.90625 98.073372 624.551025 98.266937 37.421329 98.681519 18.345621 98.719727 53.190254 98.816032 17.866032 98.895996 16.866032 99.058167 388.314758 99.127281 20.077684 99.652718 22.462147 109.043404 145.945694 110.060844 228.363068 110.097244 1659.656372 113.040283 295.642517 122.95797 23.116526 123.024521 61875.65625 123.037544 1128.367065 123.34597 55.710663 123.35257 56.557274 123.742897 41.479591 124.010979 29.768927 124.111809 128.075699 138.128036 3414.443604 164.976837 38.269917 165.070801 63288.734375 165.087631 398.099518 165.896805 38.537853 166.12944 23.596115 166.360779 30.6738 166.400467 41.287357 166.532623 21.69322 166.852585 54.557274 176.088898 114.557274 194.096909 3988.527344 206.097748 181.718567 220.112228 1137.436523 262.123596 3062.832031 275.129089 70.539833 288.174011 79.365044 291.150421 11454.02832 291.167877 97.436798 331.217712 2350.189941 376.238342 1220.333008 END IONS BEGIN IONS TITLE=CCMSLIB00016268617 PEPMASS=339.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163132 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1 INCHI=InChI=1S/C20H26N4O/c1-2-10-22-18(25)17-14-23-19-20(8-11-21-12-9-20)16-6-4-3-5-15(16)7-13-24(17)19/h3-6,14,21H,2,7-13H2,1H3,(H,22,25) INCHIAUX=OPMJGFVDFDNWJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268617 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268617 SCANS=4715 42.044502 559.208801 44.059734 152.278839 54.040291 99.871925 56.055668 823.059998 58.071068 309.615784 79.033928 129.58577 79.057228 154.947311 81.046547 432.881531 91.055855 508.446167 94.041809 100.399231 94.067787 108.983078 95.025871 1049.705322 95.074875 100.254234 97.040596 67.668465 103.055618 130.216537 106.054726 264.572693 115.054787 678.524109 117.07019 342.103455 119.061996 177.996155 121.07663 162.523468 127.054993 205.642303 128.061722 1169.313232 129.070099 3029.994385 130.066345 108.199615 131.08461 403.583466 135.055313 108.54615 136.085098 202.779617 141.069977 707.513489 142.078278 859.677429 152.060226 227.745773 153.06929 637.63092 154.097885 684.01355 155.085052 743.068909 156.082031 81.583847 157.100891 1153.987305 167.073441 270.80423 167.085663 353.691162 168.080948 603.967957 169.072891 153.832306 170.097473 247.286148 180.081863 483.492157 184.113342 216.516159 186.127945 1910.976685 193.080048 259.907684 194.09729 104.56308 195.090408 164.090378 197.108047 691.533447 205.115738 114.144997 207.091827 548.976013 208.1138 88.817307 209.1091 856.976929 223.086349 538.331543 223.104004 116.144997 223.12413 69.691154 225.139038 2378.832764 235.086517 527.515381 236.129456 86.092308 237.101807 204.875763 237.139984 432.361542 247.088745 92.800385 251.115631 741.573303 253.095856 131.75885 254.165497 237.347214 263.118378 992.990234 268.143524 133.583847 280.145996 446.525391 282.160004 10596.161133 294.15979 3773.309326 295.168243 10303.539062 295.187164 194.980255 310.191406 1361.037231 322.177948 258.101532 322.191925 12604.087891 323.346832 17.273077 324.638794 18.199615 337.203705 468.878082 339.1633 87.947304 339.218048 29150.277344 339.239502 128.56308 340.321259 43.747692 340.883575 16.25423 341.053314 27.418077 END IONS BEGIN IONS TITLE=CCMSLIB00016268619 PEPMASS=351.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vinpocetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3 INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268619 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268619 SCANS=4717 42.04385 109.221657 44.060646 182.722839 55.061039 168.122055 56.05579 396.372864 58.071754 126.447784 69.062103 44.82888 70.069443 390.372864 77.040985 49.892014 82.067863 156.207809 84.082771 48.519657 91.056198 1009.574341 98.097511 212.078598 103.056664 86.938019 105.071991 125.0951 110.096756 351.972839 112.112343 395.18396 115.055351 356.905365 117.069962 251.512802 122.095703 48.525707 130.06517 210.092819 132.082993 104.252426 134.09668 112.20713 143.072723 137.093964 144.081055 460.556213 146.097855 175.549515 155.076416 59.400761 156.08017 116.697906 167.072174 103.649055 178.078583 78.724503 179.086395 72.549149 180.080643 143.539719 180.088806 68.916183 181.088882 225.853668 181.096695 82.93837 190.065018 66.332024 191.07402 98.38327 192.080704 217.706314 192.093628 100.308701 193.087082 313.783203 194.08519 51.721527 196.113495 63.93623 204.082413 153.85202 205.089111 418.399445 206.097504 573.694336 207.1129 59.974533 207.11879 125.77739 208.112717 809.916443 208.1194 59.372669 208.130768 74.236572 212.14122 60.781521 218.094696 73.04583 218.114502 69.933914 219.104889 431.551605 220.103271 56.853653 220.113358 480.274261 220.136276 45.579185 222.127991 1092.524536 224.069565 131.079102 230.117661 100.795067 232.111481 154.187256 233.107697 85.49485 234.128662 866.930176 235.12323 100.51313 236.143631 1466.827637 236.16153 108.548874 237.077713 171.772476 240.10022 110.03801 240.130325 59.768536 246.12442 97.360466 248.131714 117.982132 248.143829 541.557251 249.13089 62.98505 249.138504 282.04422 249.15657 77.152122 250.081772 74.656548 250.089142 115.158638 250.125107 103.879616 250.153824 80.839951 250.159775 816.189819 251.094131 431.354492 252.105469 81.045288 253.097565 49.210011 253.109421 986.682251 253.120911 44.757938 260.143646 71.22998 261.149689 87.763969 262.123169 258.198822 262.157715 57.79388 264.104187 368.336914 264.159973 100.1838 266.118225 4872.133789 266.134979 80.906891 266.154999 78.41082 268.132385 109.077415 275.11911 79.387817 276.101898 78.400055 276.126617 247.955215 277.110107 133.618958 277.171051 1095.829346 278.111115 62.04018 278.117859 271.405304 279.125275 772.599182 279.185516 1953.445679 280.133026 7645.109863 280.1492 142.295334 282.128693 54.155586 288.138763 56.801758 292.131134 252.216187 293.129578 106.099152 293.13974 516.002258 294.136292 65.80851 294.148895 6828.708984 294.161407 100.013428 295.144562 298.277771 296.165192 409.693237 305.141907 313.287415 305.159027 251.840088 306.148621 1099.408691 306.167816 64.685898 307.139435 53.273785 307.179077 78.168922 308.153412 78.876892 308.164734 6261.328613 308.181915 96.562485 308.188873 86.401955 320.166718 242.617645 321.161255 997.658386 321.173187 100.761101 322.168335 2368.238525 322.180664 4021.604492 323.175873 4890.42041 323.193848 97.487175 324.199219 301.55542 334.179382 358.564362 351.164246 50.82864 351.190735 58.083382 351.206696 19448.353516 351.230103 50.504158 352.192169 55.472248 END IONS BEGIN IONS TITLE=CCMSLIB00016268620 PEPMASS=388.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=763142-16-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC(F)F)c1ccc(-n2[nH]c3c4cccc(F)c4nnc3c2=O)cc1 INCHI=InChI=1S/C18H12F3N5O2/c19-12-3-1-2-11-14(12)23-24-16-15(11)25-26(18(16)28)10-6-4-9(5-7-10)17(27)22-8-13(20)21/h1-7,13,25H,8H2,(H,22,27) INCHIAUX=MHFKFNJSUZVGGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268620 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268620 SCANS=4718 47.002563 73.66951 65.043701 200.358521 77.041435 107.996651 88.02137 649.003967 92.049782 28.404026 93.035049 66.831131 104.051987 50.5718 108.025467 211.608215 135.035385 130.95726 148.044266 58.291451 226.075638 41.197449 238.079163 62.380627 253.076828 33.335712 279.064819 27.325651 279.070068 46.784233 281.07666 102.62352 281.08374 1580.254517 307.063416 330.310303 368.094482 45.556984 388.102264 306.70459 END IONS BEGIN IONS TITLE=CCMSLIB00016268621 PEPMASS=319.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4'-Chlorodiazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3 INCHIAUX=PUMYFTJOWAJIKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268621 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268621 SCANS=4719 42.04369 291.162689 58.03495 1093.771362 65.04335 69.302605 75.026855 125.110123 77.041313 472.14151 89.040466 1270.440552 91.055527 2188.377441 91.064384 75.308861 93.036308 40.04372 99.000031 362.149902 104.049675 393.092651 111.000633 421.488892 113.016296 456.689941 114.009575 105.927017 116.0504 543.060791 117.057945 3130.218018 118.065613 1763.996338 118.073296 108.164757 119.073608 1892.05249 123.000092 287.05899 125.01519 6728.494629 125.024681 140.793259 126.010498 39.317543 126.025551 339.973145 127.011848 304.205322 129.011093 323.623901 131.061905 157.969315 134.062302 54.857319 138.010635 1076.31311 138.994598 948.199463 139.005981 190.680695 141.037125 106.329323 143.060165 976.383484 144.055115 78.255707 146.059967 285.698761 147.068558 783.297363 150.009445 1358.637085 152.024536 440.066071 152.061447 61.901657 153.033768 101.240173 154.041336 12504.198242 154.054077 189.123871 156.038895 679.007751 162.009109 200.571899 165.020813 158.978653 165.069473 592.237183 167.013138 604.20575 171.051407 37.952259 172.06221 828.939514 177.022278 313.839478 179.03717 821.652344 180.019867 778.557739 180.037125 76.867966 181.030518 111.485107 182.036179 1419.528564 191.071762 153.563904 192.080536 332.454712 206.084244 358.933502 207.032639 82.959244 214.04187 205.203781 220.098709 344.887482 227.049118 5372.79834 229.042511 280.977966 238.040298 100.71888 239.043747 196.303513 239.053284 129.550507 241.05307 130.006516 250.018173 429.744171 251.000641 93.242256 255.04541 134.403183 255.068802 638.788025 256.075928 6397.900879 256.095947 49.604183 259.999207 75.114273 260.005127 77.920853 261.011597 296.914124 262.017883 4349.764648 264.014679 463.239319 264.032837 381.867432 274.019989 143.927094 275.014587 1005.799683 289.026062 626.226135 290.016602 96.974419 291.0448 6571.000977 291.060211 59.147842 293.034393 55.761803 319.026917 159.782104 319.039581 19045.960938 319.063873 95.286964 320.056641 123.4618 321.011139 13.403873 321.132141 16.007874 END IONS BEGIN IONS TITLE=CCMSLIB00016268622 PEPMASS=472.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=puromycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32) INCHIAUX=RXWNCPJZOCPEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268622 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268622 SCANS=4720 44.059238 119.399551 46.037861 664.638977 56.056179 347.963776 68.053505 93.572121 69.037704 1699.734375 70.032761 368.008789 71.017578 53.957787 72.048004 511.864899 84.047127 864.534851 86.061798 230.495712 88.040489 160.797302 91.055878 436.713745 96.046265 381.70755 97.028915 979.756897 97.036591 89.734634 100.040947 363.160492 102.056564 171.127533 105.071426 370.94101 108.05899 150.072464 114.055916 219.158569 118.065536 2622.142822 119.073212 348.971771 121.065147 2018.85083 123.080299 615.057739 124.039185 436.455994 132.064423 227.683899 135.068634 512.326294 135.080826 239.349319 142.048859 300.088867 150.091171 19370.333984 150.122742 12.501315 160.059952 2921.307617 160.06929 113.831291 164.093002 9299.765625 164.117065 51.120663 165.088577 104.295311 232.097122 251.66275 244.094788 113.120926 246.112183 31.175014 292.115967 1168.419556 305.134125 114.242966 309.144989 5344.477051 END IONS BEGIN IONS TITLE=CCMSLIB00016268623 PEPMASS=439.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Radezolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1 INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28) INCHIAUX=BTTNOGHPGJANSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268623 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268623 SCANS=4721 56.056026 1501.086548 84.047157 317.244354 91.05497 371.377808 115.053642 109.138733 198.08429 75.434685 200.086441 2919.152832 200.098236 77.844543 201.075989 55.01376 201.099228 54.54039 212.086243 577.363098 214.108795 79.619286 217.087494 161.147003 218.09935 190.779755 226.102066 219.216476 237.09404 98.19709 238.102661 9776.97168 242.101196 105.785507 255.127502 87.230598 256.115051 187.165161 297.139862 20712.162109 297.159729 136.018753 299.152283 40.430321 341.129303 7717.719727 341.148254 124.829872 341.163269 33.574131 END IONS BEGIN IONS TITLE=CCMSLIB00016268624 PEPMASS=378.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selurampanel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(-c2ccnn2C)cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2c1 INCHI=InChI=1S/C16H19N5O4S/c1-9(2)10-8-13-12(7-11(10)14-5-6-17-20(14)3)15(22)21(16(23)18-13)19-26(4,24)25/h5-9,19H,1-4H3,(H,18,23) INCHIAUX=MCECSFFXUPEPDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268624 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268624 SCANS=4722 81.048172 183.75766 83.062866 297.444824 105.045433 101.470421 109.077484 260.173004 120.081963 216.836624 147.056213 102.371368 156.080734 114.888466 158.046173 80.397835 169.074203 166.562912 172.087326 616.193787 173.106888 1503.223999 185.093353 147.118423 198.066422 65.334473 198.078873 76.56031 198.102722 1223.521118 200.126358 87.380821 213.126022 245.48703 215.14122 2012.276001 241.120895 5881.360352 241.134644 31.680538 255.086777 80.322983 256.110168 210.339523 256.11853 265.497223 257.139343 1207.352051 258.101593 44.519112 268.092346 85.924759 268.110046 305.442688 270.123077 2005.34729 271.143646 482.625366 284.116272 123.373909 298.129517 843.175659 299.137939 53791.496094 299.603058 20.543915 301.874603 31.285059 378.122955 2099.477295 END IONS BEGIN IONS TITLE=CCMSLIB00016268625 PEPMASS=324.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NIFURATEL [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1 INCHI=InChI=1S/C10H11N3O5S/c1-19-6-8-5-12(10(14)18-8)11-4-7-2-3-9(17-7)13(15)16/h2-4,8H,5-6H2,1H3 INCHIAUX=SRQKTCXJCCHINN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268625 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268625 SCANS=4723 38.974834 265.0 107.017982 82.0 123.080605 80.0 143.028885 98.0 161.132324 68.0 184.99469 60.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268626 PEPMASS=413.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lanabecestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#Cc1cc(-c2cc3c(cc2)CC2(CCC(OC)CC2)C32N=C(C)C(N)=N2)cnc1 INCHI=InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30) INCHIAUX=WKDNQONLGXOZRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268626 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268626 SCANS=4724 42.044239 164.027679 44.059345 862.41687 54.040981 424.990723 56.056751 55.3494 69.049408 68.838043 70.056831 534.144104 71.064034 1941.5802 72.060204 131.568375 77.042305 115.196075 81.072205 22.208601 83.062859 265.15799 89.04023 44.697277 91.054977 68.877907 91.058533 119.636284 179.083908 68.004189 206.096161 78.551575 230.097382 37.710018 231.091217 710.826233 231.112183 45.437523 232.10025 83.334038 243.103928 30.338741 246.101929 135.438431 246.125916 55.982834 256.106049 33.957077 257.106659 100.506485 259.121582 159.764893 268.113159 37.73584 272.130219 39.786945 273.125641 157.253357 280.112061 127.824265 281.122986 73.676079 282.116974 232.829041 284.116669 402.051025 284.144928 173.307968 285.140015 228.844727 286.121124 110.285515 288.13446 80.242752 289.147552 38.666428 293.104492 41.763428 294.119568 66.249588 294.126801 82.882126 295.12265 258.282898 295.132935 202.272095 296.117218 41.355576 296.14325 533.898438 297.137543 151.233414 299.13092 96.758911 300.123352 63.880867 300.137177 3130.742432 300.153137 38.328674 301.145386 6617.11084 301.160889 80.459198 301.186188 26.876215 302.169708 61.242008 303.16095 169.447784 306.130096 69.384834 308.131958 237.010986 309.137787 584.132996 309.144135 18.809212 311.153931 1594.409058 311.161163 21.871656 312.136139 39.855736 313.146973 171.787827 314.14975 217.643494 315.166443 45.108265 320.147766 60.670933 321.132141 19.502291 321.140717 187.979919 322.153931 39.361374 323.141357 88.036446 323.155029 5599.614746 323.166168 87.685005 324.148804 21.787558 325.143616 93.394196 327.162018 172.973007 328.151276 73.706886 335.154449 30.522467 336.153168 48.93475 336.161804 13.495968 337.171143 3656.088623 338.164917 15.796028 339.159393 109.473412 340.16925 714.669922 341.175385 40.292526 343.181366 915.153625 347.143677 24.747129 347.153656 180.072632 349.160034 262.152008 353.178467 113.178146 354.200714 73.475845 364.180359 785.212097 364.203949 25.848612 379.193481 267.888275 381.207458 7446.141602 381.232086 26.766607 381.315613 25.657162 384.814117 12.933262 397.20874 34.394417 413.233856 4974.008301 414.197693 38.516552 END IONS BEGIN IONS TITLE=CCMSLIB00016268627 PEPMASS=335.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lormetazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(O)N=C(c2ccccc2Cl)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3 INCHIAUX=FJIKWRGCXUCUIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268627 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268627 SCANS=4725 58.034389 104.494125 65.044174 98.839073 75.02639 91.950691 89.040939 526.115906 91.055023 27.615488 99.000481 233.877182 101.951027 260.892731 102.035172 190.783188 107.073769 217.989685 110.999458 569.128418 117.056679 563.26239 117.069 44.989315 125.014893 1308.128784 127.018127 367.209106 129.010391 120.414566 130.038727 211.643845 138.011368 917.545044 140.025909 63.363888 141.002426 99.739151 150.009735 374.711517 152.026505 233.74704 177.020996 982.415527 177.056625 139.356979 179.962891 173.220123 180.021774 340.316345 180.081741 31.209732 186.022614 24.463448 191.074081 59.34277 192.082504 304.364838 193.073196 42.503601 213.032394 155.658401 213.037094 173.588394 214.040665 369.213745 226.040939 155.371902 227.049408 893.849915 228.042862 217.720215 243.068542 747.021606 245.066864 87.318336 250.016769 651.510986 252.015793 97.009048 262.017639 1325.890625 264.034393 83.214172 272.998047 43.408394 279.043304 62.632477 279.051239 66.899994 289.016144 59.660206 289.02948 19206.164062 289.047455 79.891014 290.155701 11.547708 290.678741 42.566002 291.008392 151.802505 291.038208 236.232697 317.019745 57.632454 317.027039 147.474106 335.030182 81.624588 336.042572 74.81282 END IONS BEGIN IONS TITLE=CCMSLIB00016268628 PEPMASS=469.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L 369466 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H20N6O4/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-22(23(31)32)28-24(33)26-17-11-7-10-16(14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34) INCHIAUX=OVZZSWZOSDGMKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268628 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268628 SCANS=4726 77.040428 220.210709 91.055977 200.550186 104.050323 278.351227 118.065987 536.099426 143.059967 871.162903 146.060226 3103.507568 221.085358 65.951561 221.094055 203.381363 221.107513 37850.035156 221.126678 284.22699 237.101532 687.129639 248.119812 659.428345 249.102356 12871.796875 266.129639 385.804443 292.107697 195.675186 END IONS BEGIN IONS TITLE=CCMSLIB00016268630 PEPMASS=514.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=197505-93-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1cc2c(cc1)OC(COCc1ccc(F)cc1)C2 INCHI=InChI=1S/C27H20FN5O5/c28-18-7-4-15(5-8-18)13-36-14-19-11-17-10-16(6-9-23(17)37-19)27(35)29-21-3-1-2-20-22(34)12-24(38-25(20)21)26-30-32-33-31-26/h1-10,12,19H,11,13-14H2,(H,29,35)(H,30,31,32,33) INCHIAUX=LJJHEYJRUPPUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268630 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268630 SCANS=4728 45.042484 22.051497 77.041428 25.113586 83.031105 139.198242 91.056366 278.562073 103.055069 95.040482 105.068848 22.114113 109.022911 16.253071 109.045464 10119.509766 109.053986 53.097866 109.060204 50.38504 109.72126 13.309456 109.81176 12.010921 119.049866 562.179199 121.029289 41.773891 124.058273 15.225308 128.049774 52.89978 130.03006 33.167816 130.065903 66.325645 133.028931 513.152344 145.027908 10.70121 147.044083 3381.570801 147.059616 50.455601 149.060455 17.777348 158.058807 74.307625 159.043793 30.797503 172.040619 39.0051 175.03862 870.432434 177.054398 798.0625 178.054291 38.768501 200.033844 94.418625 228.041443 65.88295 256.046478 31.158705 262.085999 39.764366 275.06842 21.440371 278.086792 60.478443 278.093842 44.731716 285.081207 44.140167 285.092682 1111.688843 285.10733 21.487734 286.093292 35.721127 287.09256 15.376706 290.080811 23.807526 292.093201 16.46014 292.100372 35.100899 293.061981 15.444773 293.071075 23.477829 293.093597 11.263175 293.10379 115.106323 294.080231 16.863943 303.087433 28.86425 304.098267 13.912972 305.069397 11.846546 306.075134 14.419058 306.087585 17.563932 308.071686 22.686832 318.077942 81.380806 320.091431 112.67598 320.097015 46.625942 321.092377 20.926744 332.102356 28.697874 349.093109 21.05477 349.100311 21.020996 414.11142 23.440308 415.133911 21.221109 416.136292 16.020306 430.13681 39.769512 430.145386 169.793655 431.150787 18.446211 431.156189 25.387434 440.126129 22.445518 440.1362 26.085238 441.133972 42.512913 458.138641 189.477509 459.13324 17.1234 468.136292 21.844456 469.137878 17.109898 END IONS BEGIN IONS TITLE=CCMSLIB00016268631 PEPMASS=429.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7810109 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3c(C)cc(F)cc3)nc12 INCHI=InChI=1S/C26H25FN4O/c1-16-15-19(27)11-12-22(16)28-26-29-24-21(9-6-10-23(24)32-3)25(30-26)31-14-13-18-7-4-5-8-20(18)17(31)2/h4-12,15,17H,13-14H2,1-3H3,(H,28,29,30) INCHIAUX=MPEPVADGJPDEQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268631 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268631 SCANS=4729 53.046425 359.724823 80.052994 175.064529 90.035675 72.477623 91.056129 9895.8125 91.065369 109.299629 92.051285 43.936279 103.05545 441.95462 104.050621 64.295158 105.070518 285.370697 106.05278 119.338478 109.045952 418.198944 115.054558 1262.959839 116.062462 2508.669922 116.06884 204.583542 117.069725 226.748611 119.061409 182.564575 119.07309 203.343033 119.085144 525.070435 120.045036 162.182571 121.051964 64.154907 124.055611 1720.726562 125.064758 552.734131 127.056259 76.711777 128.065521 77.852783 129.069946 2013.293213 131.060745 84.816498 131.070236 102.476768 131.085327 10854.508789 131.095551 111.380379 132.044968 112.434998 132.080154 631.217957 133.040405 794.76062 133.053146 101.305664 133.07605 124.582405 134.05867 44.916641 135.047531 735.761414 135.054626 923.514038 136.055786 1472.410645 136.074417 131.782623 145.038971 245.024429 145.086273 78.892296 146.04808 78.099312 146.095886 1642.600586 146.107422 52.887619 147.055023 341.531799 148.054886 106.872017 148.063263 1055.135864 148.112198 618.439758 149.050507 281.844299 149.115234 73.68766 150.058823 3996.032471 151.067108 624.613525 160.043625 65.659271 160.049591 185.834183 160.063629 100.856537 161.051941 76.323776 161.059143 352.382446 161.070129 207.266479 162.063782 56.220093 163.064072 284.197876 163.087463 181.25946 172.051666 99.347595 175.071808 73.46711 186.067154 79.762817 239.090164 59.570477 250.076813 92.461372 253.078201 45.998245 254.07132 120.693161 255.093048 55.26796 265.096405 72.316322 265.133484 265.998779 267.079346 882.621582 268.087585 1355.729126 269.082581 448.163666 279.082367 47.214314 279.150421 169.754791 281.083954 388.255585 282.104309 1423.168091 283.098511 415.337036 284.106079 3218.27832 284.118927 415.43515 290.129272 375.835663 295.100464 131.326263 296.109161 146.926392 297.113647 1763.270874 299.130188 2414.475342 300.11795 47.262611 304.12616 72.753502 309.113129 365.428131 311.059692 39.539989 311.112335 41.695728 311.130249 19014.224609 373.159698 118.659637 397.155365 47.415565 398.156586 82.21524 398.16806 51.321648 399.161926 1807.194458 402.196686 264.91333 403.19989 185.649277 412.185028 73.052849 413.176392 637.039917 414.170715 245.418442 414.184143 1820.581909 428.946442 38.614788 429.125458 59.892361 429.15976 198.625092 429.208588 125025.0625 429.233704 4602.527344 429.628754 79.731453 429.81189 112.310051 429.824005 229.198654 430.177246 116.443352 430.187286 75.213844 430.5625 58.969246 430.612854 39.493679 430.784821 47.026134 430.817474 50.489841 430.877502 69.29084 431.677917 39.290424 743.156311 47.527916 END IONS BEGIN IONS TITLE=CCMSLIB00016268632 PEPMASS=501.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162966 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35) INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268632 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268632 SCANS=4730 43.028446 336.700256 57.040367 349.728149 57.076599 178.437622 67.058197 1600.554565 69.036636 363.328217 69.07354 379.850403 71.090996 91.490654 77.04184 1538.610474 79.057724 1635.588501 85.067223 151.409439 91.056053 1722.22583 95.050621 1654.296021 105.070381 1135.160522 107.031342 91.537537 107.050056 42438.414062 107.062042 265.862274 107.087852 77.14373 107.86187 40.778118 108.118103 32.95311 108.398178 32.906223 109.064941 615.674866 113.059647 1022.46637 119.049217 1777.944458 119.08667 271.61261 121.065865 683.025391 123.043884 726.199463 133.06369 1343.891968 135.080765 578.11261 146.071594 193.356415 147.079834 346.249451 160.087051 204.70639 164.026123 191.081223 175.111298 2006.967773 209.083755 93.921852 266.061066 217.306458 267.082642 70.650017 279.067841 302.087463 281.084198 7772.86084 281.106842 100.803238 293.081421 318.046875 385.111206 155.943619 386.11676 475.825897 387.125916 1138.803345 501.196442 330.518829 503.195282 101.306168 END IONS BEGIN IONS TITLE=CCMSLIB00016268633 PEPMASS=369.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=124788-46-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)NS(=O)(=O)c1cnc(N)nc1NC1CC2CCC1C2 INCHI=InChI=1S/C15H24N6O3S/c1-8(2)18-15(22)21-25(23,24)12-7-17-14(16)20-13(12)19-11-6-9-3-4-10(11)5-9/h7-11H,3-6H2,1-2H3,(H2,18,21,22)(H3,16,17,19,20) INCHIAUX=ZJGXCMUCLPBLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268633 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268633 SCANS=4731 23.472599 18.750332 43.029739 125.070839 55.029091 1074.258545 55.054592 1129.59082 57.045254 21.776125 65.037239 83.340614 67.029564 440.15036 67.054222 3939.281494 67.060135 40.083183 67.065971 37.669384 73.03849 161.421036 77.038551 108.077011 80.061096 111.310806 82.039795 4781.055176 82.045036 201.934189 82.052856 26.511806 83.024124 89.498352 83.120354 19.764524 91.055908 206.269928 93.069702 1237.876587 93.608505 20.363558 95.085548 16378.571289 95.096931 227.225281 95.7005 21.842119 97.050705 1648.185425 99.996727 206.719696 104.718842 43.500401 109.05056 7823.045898 109.061729 101.041359 109.067566 31.319588 110.036301 40.765648 110.049683 144.383087 110.070122 10.701146 111.065598 82.655304 124.061943 96.911659 125.045547 7452.355957 125.056953 100.818024 126.041962 192.817108 126.82901 12.068129 127.008102 170.257477 127.061852 87.539459 127.990395 45.08934 130.990005 160.997055 155.000336 212.709747 173.001556 116.385727 173.012802 8052.004395 173.024078 98.571991 173.031723 55.496353 174.008209 105.208458 175.009659 177.93988 175.030075 124.026619 189.99884 24.404747 190.00563 46.223843 190.039429 35330.117188 190.04863 59.248814 190.054962 219.328354 190.61702 13.9633 190.737503 23.258457 190.888977 10.451661 191.282333 22.804176 191.751816 16.213081 191.917877 15.999785 192.034592 680.174011 192.205338 12.676315 216.018188 1481.329956 284.031158 31.716427 284.091431 82.410149 284.099792 63.700592 284.117218 28036.369141 284.13916 143.667038 284.213654 11.193152 284.31073 13.781545 285.134247 62.848949 285.146698 66.937042 286.112762 421.678955 310.087921 44.040653 310.097229 2535.113037 310.109192 142.287262 311.107147 62.826126 312.088867 27.182781 END IONS BEGIN IONS TITLE=CCMSLIB00016268634 PEPMASS=415.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AJG-049 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1 INCHI=InChI=1S/C27H30N2O2/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29/h2-5,7,9-15,23H,6,8,16-20H2,1H3 INCHIAUX=REUFESBNLHXVHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268634 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268634 SCANS=4732 42.034233 75.009872 44.051392 64.265434 55.018658 119.726402 70.065262 501.37561 77.038712 987.13623 77.045273 52.91864 79.054329 3017.868164 84.080597 506.201202 91.054405 764.244019 93.071632 33.009686 95.048485 123.808197 96.081085 483.888153 103.054039 3298.110107 105.044495 95.538795 105.069824 21401.941406 105.083687 141.328232 106.528992 25.698261 107.049179 228.373856 107.085037 358.38031 108.089256 66.57061 109.065483 101.005478 115.051682 94.031372 117.069656 72.755096 119.048965 201.762238 120.056953 3347.95752 132.075363 64.057671 133.064346 72.665321 134.07309 332.788696 134.911636 73.458931 134.973465 79.722023 135.066528 70.152596 135.080261 83590.554688 135.093857 691.456177 135.102768 24.431709 135.327805 33.917252 135.417389 33.118534 135.747406 12.960622 135.756012 17.192362 135.769363 37.005695 135.969757 29.820387 135.978622 10.801373 136.021515 42.072109 136.069427 54.098171 136.205582 22.260284 136.528397 41.995434 136.593262 14.486495 136.923752 24.280817 144.05629 68.996979 147.081146 83.264633 149.096085 453.754852 162.087067 51.31242 164.106201 22.950357 175.112198 58.297737 190.125839 69.269051 203.130447 110.042458 204.139542 63.399338 216.138962 112.528152 218.134079 84.428299 218.153748 34145.347656 218.170959 90.994438 219.150574 222.449936 219.529007 18.067926 220.254333 13.188351 END IONS BEGIN IONS TITLE=CCMSLIB00016268635 PEPMASS=398.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Radiprodil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28) INCHIAUX=GKGRZLGAQZPEHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268635 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268635 SCANS=4733 109.044571 2070.327148 109.051521 39.857723 135.060471 132.173203 149.075638 111.911476 220.113724 69.972488 END IONS BEGIN IONS TITLE=CCMSLIB00016268636 PEPMASS=427.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Teneligliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(-c2ccccc2)c(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)c1 INCHI=InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3 INCHIAUX=WGRQANOPCQRCME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268636 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268636 SCANS=4734 56.049557 523.627014 61.010513 203.157867 68.049599 8901.244141 68.060555 44.461582 70.065002 770.35022 80.049835 374.462463 82.065559 563.412781 83.05925 397.835602 88.021034 210.612457 90.037048 626.852722 92.04834 128.961533 94.06591 99.774551 95.061211 69.548622 109.07444 183.867279 111.092026 913.669495 116.048332 143.365845 117.056496 386.660858 122.060837 146.440521 123.092773 201.206863 128.05159 414.811188 130.066223 339.140564 131.060776 125.536621 132.080307 291.377899 133.075256 188.817047 144.080887 187.322205 157.075241 203.032135 159.090851 508.407135 171.09375 189.989655 175.111343 83.685883 183.091919 160.016724 185.075027 363.637268 186.102814 126.265205 198.102875 376.498566 201.123505 98.538826 212.116043 231.993088 225.113968 147.620407 226.132126 135.180008 238.129196 127.964371 239.126389 240.544373 240.132141 330.969727 240.139008 495.000275 243.161148 9789.803711 243.854309 38.200176 255.158936 101.375328 267.159882 1492.25415 281.176208 76.525322 284.186584 1960.728271 310.200897 940.834656 427.227203 5556.802246 END IONS BEGIN IONS TITLE=CCMSLIB00016268637 PEPMASS=325.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dolasetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2 INCHIAUX=UKTAZPQNNNJVKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268637 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268637 SCANS=4735 55.018322 186.582367 55.053814 245.365646 56.049717 341.709991 58.030464 113.487785 67.054329 1140.609985 68.049385 7562.47998 69.034142 141.852646 69.071129 163.441284 72.044167 50.732853 77.038239 385.988251 79.05407 3951.204102 80.049461 1540.310669 81.069725 280.899139 82.065331 649.884888 84.043381 138.977142 91.054092 1540.03772 93.068924 842.397888 93.079369 106.926712 94.065262 1539.437256 95.086456 156.830566 96.044022 15855.329102 96.050316 251.91362 96.951004 33.536644 97.04097 163.026001 97.063828 115.490135 97.102615 48.438145 98.061195 243.489349 103.053291 275.067017 105.07019 794.731018 107.084831 2201.319336 108.043274 104.85421 108.079552 304.564972 109.052109 291.025208 109.064697 188.340439 109.102646 122.735199 116.049713 1085.528076 116.058746 106.928284 117.06839 331.488068 118.064827 283.976349 119.085228 523.002319 121.065094 218.951141 122.05954 470.069672 129.069077 333.173096 130.064224 116.949577 131.073364 89.78093 134.095139 180.459442 136.111542 2827.404297 144.0439 6817.306152 144.061264 89.779358 144.081268 163.020508 146.095688 442.58786 147.080002 198.656433 164.10701 41617.265625 164.122955 201.315964 164.132401 45.536644 164.488708 14.877858 182.117783 1442.88562 325.15451 13861.864258 325.192169 35.000782 327.407928 30.902287 END IONS BEGIN IONS TITLE=CCMSLIB00016268638 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162892 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCN1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1 INCHI=InChI=1S/C17H20F3N5/c18-17(19,20)16-14(13-4-2-1-3-5-13)12-15(22-23-16)25-10-8-24(7-6-21)9-11-25/h1-5,12H,6-11,21H2 INCHIAUX=BXYFRQPNLMGELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268638 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268638 SCANS=4736 39.022976 97.808578 42.033588 259.208771 43.054714 170.117096 44.043751 55.201744 44.050129 2474.875977 44.055912 120.672119 51.02282 121.3937 53.038815 198.38829 54.033295 346.257477 56.049175 422.059052 58.06596 382.444397 68.049843 702.21759 68.05619 195.899765 68.994659 293.778412 70.065125 1357.504272 71.060486 109.309265 72.08065 115.662628 75.004066 255.21817 77.037811 281.378296 80.049225 129.65094 83.059769 368.866943 84.08007 104.056458 89.019226 133.635681 91.054787 181.939377 95.029984 301.542725 95.060463 76.41848 96.079941 282.793579 97.075127 120.417122 100.095276 51.801514 101.01947 244.912659 101.037186 296.411377 103.054466 229.977844 104.049622 407.577545 113.108795 126.592484 115.034615 454.301392 115.053978 175.983398 118.065613 85.909927 128.049469 3426.888184 128.060822 165.801208 129.070618 129.716949 141.070694 232.506088 151.035385 421.112946 154.06572 214.54689 155.059769 421.009125 158.039749 98.661736 159.061188 56.698662 163.034515 141.407898 168.065735 61.158054 169.076599 296.163574 170.052475 145.516678 171.059845 57.264042 177.052078 151.959518 178.046295 137.171143 181.075485 316.418854 184.055771 55.336342 185.046875 85.506836 191.069473 179.314392 192.061508 328.347656 196.069321 44.346249 197.051407 41.567318 197.095001 28.871368 198.051178 191.897552 198.071869 74.021347 199.066132 107.629181 200.062592 90.755615 201.060989 64.701782 202.044342 112.343758 208.086914 318.775269 210.055359 55.174709 211.0634 125.719002 212.116989 86.187012 219.074265 59.90889 237.112335 80.05883 239.081436 83.296097 241.07457 66.891403 263.126282 81.509567 264.073242 613.80188 265.094208 59.520302 266.089996 22005.84375 266.107727 56.523129 266.110168 37.900978 267.233765 13.696197 268.09845 51.101067 268.107422 51.802849 290.089874 100.999542 291.887604 40.304527 292.105896 41285.027344 292.127258 212.04924 293.252411 20.918531 293.600769 25.698893 293.637146 42.886681 294.036713 29.910566 294.178284 13.442538 306.109283 235.533401 309.13205 2080.36084 310.128784 86.596634 335.135315 266.440704 335.147217 3235.813721 352.17395 962.226501 END IONS BEGIN IONS TITLE=CCMSLIB00016268639 PEPMASS=437.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TEMANOGREL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1 INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29) INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268639 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268639 SCANS=4737 39.023178 206.233765 41.038181 219.896072 41.044182 57.53183 42.034023 2669.056152 43.054459 104.020309 45.033585 633.191833 53.0387 127.958878 56.049763 1457.526245 57.057514 3130.867188 58.028503 146.659821 58.064781 464.035889 68.04966 727.110718 68.05761 108.616226 69.069962 81.822639 70.065094 13581.545898 70.074852 162.721512 72.043892 292.548157 77.038666 439.321686 77.045357 56.255695 79.053864 197.662994 84.080864 5030.76709 84.09079 61.618294 85.051849 185.311844 86.059921 4952.60498 86.096306 1568.905518 86.990974 58.871845 87.075958 110.061653 87.08165 76.814835 92.025703 216.152679 100.075432 1285.469971 102.091316 174.885849 107.049355 1488.109741 109.075058 75.71315 112.075157 335.200714 113.863701 72.140236 113.981903 82.623444 114.065765 44.178543 114.08165 104.523773 114.091469 56238.667969 114.103485 361.95105 114.402321 19.03385 114.747795 15.988769 114.8535 31.084309 114.869827 28.794386 121.02726 221.239944 125.060234 330.502045 135.044189 6624.216309 135.055283 231.294601 173.070129 92.757492 187.087433 25.297871 188.084564 206.77977 199.086075 114.081352 214.098282 84.997047 215.102188 78.116776 287.157471 64.247375 323.126221 738.02533 323.13559 79.411041 324.139374 171.581497 336.131409 82.923859 350.150116 3232.76416 350.17569 13.130787 393.19519 220.401199 437.218658 8100.791016 437.254333 79.158592 END IONS BEGIN IONS TITLE=CCMSLIB00016268640 PEPMASS=453.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=911417-87-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1 INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31) INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268640 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268640 SCANS=4738 44.050709 124.586021 58.029182 240.689758 58.065193 86.230095 65.039337 121.840942 72.080658 135.213455 86.061272 106.092865 89.038483 189.993378 91.053802 143.951996 92.050362 33.525513 100.076721 60.610191 104.049088 108.869965 107.048927 90.000328 119.059624 65.042999 132.05426 51.740898 134.059845 41.682087 134.070282 83.61924 180.08223 95.04863 192.066116 33.810516 193.075836 183.183319 205.0784 22.708305 208.088638 79.25206 221.073212 387.723114 234.088104 66.444 235.083145 50.728058 308.117767 169.512619 320.139435 97.228096 324.117584 158.624847 325.133209 2226.800293 326.131104 70.857155 335.117401 38.769043 336.12442 563.104187 338.116272 36.156231 338.125458 290.588684 338.132751 78.657234 338.141235 1744.57312 339.126709 53.126583 352.1203 276.59552 353.107666 89.165176 353.128113 5374.099121 353.142151 10.313888 353.148987 34.259411 354.151215 89.815498 355.132568 235.910034 366.134644 3900.627441 366.157166 148.710266 383.151062 107.95388 393.146942 568.568848 394.129913 2341.191162 411.156494 3105.128662 413.151306 28.013205 426.20459 49.600536 435.201263 42.191494 453.107941 84.907127 453.151733 94.113533 453.203705 36183.183594 453.230774 411.011383 454.124847 14.045595 454.470551 27.34881 454.550812 31.495283 454.84137 22.746916 454.930725 33.385025 455.507111 26.369652 456.328735 29.542326 457.481323 15.543953 END IONS BEGIN IONS TITLE=CCMSLIB00016268641 PEPMASS=277.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carbazole derivative 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc2c(cc1)c1c(cc(Cc3cnccc3)cc1)[nH]2 INCHI=InChI=1S/C18H13FN2/c19-14-4-6-16-15-5-3-12(8-13-2-1-7-20-11-13)9-17(15)21-18(16)10-14/h1-7,9-11,21H,8H2 INCHIAUX=LFCQNAOJQWIHSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268641 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268641 SCANS=4739 39.023209 49.891731 65.03878 356.884583 79.041962 123.961632 80.049309 356.69278 92.049187 1157.077881 117.054924 221.984573 130.065781 179.332779 142.064468 80.80587 146.041214 65.967552 151.054031 240.07872 170.051559 34.290077 171.059372 36.913445 185.064148 666.458435 198.071838 1906.685059 222.070862 81.128044 235.081711 217.205765 249.091415 55.270065 250.105377 53.35828 260.087158 200.613647 261.079376 65.442825 275.0979 227.912308 277.074066 53.636284 277.102081 82.471893 277.113312 10595.091797 277.139435 58.847946 278.107697 38.256748 279.200439 15.55684 END IONS BEGIN IONS TITLE=CCMSLIB00016268642 PEPMASS=388.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PMT-13 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc(C)cc(=O)n1CCOc1ccc(CC2SC(=O)NC2=O)cc1 INCHI=InChI=1S/C19H21N3O4S/c1-3-16-20-12(2)10-17(23)22(16)8-9-26-14-6-4-13(5-7-14)11-15-18(24)21-19(25)27-15/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,21,24,25) INCHIAUX=NRFACSVINOXODO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268642 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268642 SCANS=4740 42.034283 780.276672 56.049614 1699.636841 58.960083 537.741882 58.994755 247.615189 66.033867 103.89814 69.032303 90.838806 77.037987 117.32428 79.05513 382.6026 82.065224 299.97525 83.036385 122.408051 84.04422 12540.037109 84.05587 132.990875 84.834953 21.158106 90.047333 215.399765 91.053993 1228.933594 98.060181 145.504333 99.091743 133.913132 103.054108 643.562073 105.070206 3866.9375 107.049126 1568.230225 110.047272 604.02594 110.060402 468.821167 116.049095 86.059334 117.070015 872.395996 117.995781 55.064053 118.066658 349.147614 119.085251 171.159058 120.056229 85.254303 121.075119 261.53595 122.060036 36.03706 125.082947 198.407211 128.049454 107.061089 131.048492 77.001503 133.064758 21828.417969 133.07756 173.641922 133.831329 21.086285 133.838013 36.927021 133.844254 16.757864 134.058716 250.060669 134.09433 46.661175 135.027008 631.39093 135.077225 82.106003 136.97496 656.265259 137.071014 2495.680908 138.095047 76.079391 139.025787 78.286423 139.0616 38.620232 139.0867 21693.300781 139.098877 398.522675 139.108093 36.770416 145.065262 945.598572 146.059555 84.142998 151.021149 621.523254 151.057526 1572.257324 154.98671 80.790977 162.054428 135.401428 163.067642 33.250202 165.092667 44.126938 165.102493 10641.832031 165.88559 31.281553 166.097794 141.71701 167.114365 56.873161 173.058395 72.942772 179.053604 529.901978 214.985855 50.031284 230.961349 82.23838 250.053955 2358.363281 272.152069 73.344101 305.095367 1764.835938 317.136444 73.488152 388.133209 17698.556641 388.160645 106.752548 389.369385 44.783936 390.14563 75.785507 END IONS BEGIN IONS TITLE=CCMSLIB00016268644 PEPMASS=455.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tivozanib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2nccc(Oc3cc(Cl)c(NC(=O)Nc4noc(C)c4)cc3)c2cc1OC INCHI=InChI=1S/C22H19ClN4O5/c1-12-8-21(27-32-12)26-22(28)25-16-5-4-13(9-15(16)23)31-18-6-7-24-17-11-20(30-3)19(29-2)10-14(17)18/h4-11H,1-3H3,(H2,25,26,27,28) INCHIAUX=SPMVMDHWKHCIDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268644 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268644 SCANS=4742 99.054825 449.750336 117.056656 50.806725 134.060928 245.932297 143.035507 39.64233 144.045456 79.094063 146.057205 121.048012 160.039291 56.035538 161.04335 63.214119 162.056366 83.831665 173.044479 107.860542 173.05101 71.399277 188.070496 45.212303 189.04155 128.951721 189.078705 544.771423 190.050079 905.326721 271.025299 54.449383 281.087341 55.675838 296.035126 145.101181 312.020508 38.087303 312.033356 80.49633 313.036652 311.051392 315.031097 86.512764 315.054504 86.931351 316.043304 37.194954 316.06192 90.029732 324.027252 67.652153 331.084808 2878.74292 331.105042 37.04884 332.078918 105.580238 341.033295 1191.220581 341.052856 74.555717 342.025635 48.374474 342.032684 121.467377 343.028656 219.135483 344.033234 155.572891 356.329926 18.288908 356.644531 32.963909 356.903931 23.477062 357.02536 51.062843 357.042358 75.119514 357.063812 54931.285156 357.086792 544.265442 357.293854 24.589733 358.104034 49.199478 358.247284 11.797593 358.402649 34.359856 358.446442 20.472378 358.492004 16.099766 358.677032 19.065872 358.709747 22.606354 358.972992 38.74958 359.10968 10.310826 359.689056 18.492653 360.198608 16.604069 360.755127 17.839928 455.111908 404.786804 457.110077 87.738899 END IONS BEGIN IONS TITLE=CCMSLIB00016268645 PEPMASS=490.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-214662 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2 INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28) INCHIAUX=OLCWFLWEHWLBTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268645 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268645 SCANS=4743 52.018372 148.887512 54.033928 2216.493164 69.044952 225.092636 79.056221 95.166756 80.861031 72.231819 80.965698 79.658691 81.000244 22.279005 81.014526 104.062004 81.026108 156.072433 81.03405 66.601578 81.044838 96525.328125 81.051872 29.93231 81.055687 1582.795654 81.179543 16.265928 81.232895 26.801069 81.299507 12.341778 81.30574 222.793915 81.311584 160.543365 81.505653 26.218735 81.536926 22.583466 81.575829 21.90213 81.593002 28.485189 81.603455 33.039322 81.644005 26.21274 81.677994 19.730665 81.687248 16.236477 81.700829 32.449005 81.780235 30.979883 81.801262 13.980828 81.806641 32.352875 81.958664 18.92659 81.974312 11.575066 82.041824 585.721619 83.059998 97.698051 85.010139 50.106056 91.053871 3176.379639 93.068069 32.42268 98.991364 127.866386 102.046944 69.541702 103.054817 328.713318 105.060341 78.41069 105.069656 192.225525 106.065666 46.956192 115.0541 53.167198 116.048286 103.274147 116.06131 97.975418 117.069893 833.592651 118.065033 84.517723 120.080147 376.886261 130.065201 1640.504517 131.061569 685.684387 132.079529 179.720917 134.094467 102.727249 143.060562 793.784058 145.078751 192.212448 146.956299 251.843643 146.968567 90.229515 152.998352 75.596268 155.059616 220.980652 156.057785 80.63723 156.067093 40.20578 157.060699 107.678558 158.072067 84.997116 170.067261 111.703506 171.07962 157.581619 171.092178 205.889282 172.042206 22.012106 172.086838 958.41156 172.099869 26.003912 175.983688 110.203766 184.087738 49.364437 194.027115 56.019291 198.104553 70.411217 200.117935 43.529396 210.103745 69.142487 211.031372 133.897293 211.101181 133.48056 213.048172 123.904968 213.113129 504.7117 223.098114 342.192963 224.096161 66.540466 225.047897 439.51239 226.057373 181.157684 226.994919 68.87056 235.101028 187.574402 235.122391 100.778038 247.122269 730.08844 252.123428 709.734314 261.126678 106.992447 262.133453 1120.189209 263.141266 2520.175293 264.135559 81.94368 278.030487 46.661034 290.075195 46.090183 291.058258 163.686295 292.045288 476.99826 311.128448 83.707603 325.14328 232.021729 325.14975 40.029995 326.095428 285.847534 326.148895 170.063904 327.162292 87.910553 329.111206 280.507629 342.172333 162.35231 343.178955 309.231293 346.133789 57.514427 346.14325 73.486046 360.08667 85.093666 410.09964 944.844177 490.135529 172.16272 491.136139 73.032166 492.239166 150.650909 END IONS BEGIN IONS TITLE=CCMSLIB00016268646 PEPMASS=448.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="N(6)-(2,2-DIPHENYLETHYL)ADENOSINE [CCS=216.977]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C24H25N5O4/c30-12-18-20(31)21(32)24(33-18)29-14-28-19-22(26-13-27-23(19)29)25-11-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,17-18,20-21,24,30-32H,11-12H2,(H,25,26,27) INCHIAUX=TUGMXIURLRAWSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268646 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268646 SCANS=4744 43.017986 116.837326 55.01812 200.096436 57.033707 376.554626 61.029083 104.900246 69.034355 139.75354 71.012779 245.253159 77.038338 224.153824 85.02877 194.489609 92.024567 39.547604 93.031982 165.210419 94.039268 250.555634 102.047066 82.142509 103.016388 25.702778 103.039268 64.26358 103.053856 10149.34082 103.062622 40.799419 115.054451 200.902145 119.035179 534.535645 120.042732 897.934937 120.083237 154.92189 133.047195 13.339296 136.004776 60.713898 136.061615 18291.560547 136.069412 35.684483 136.076599 228.613052 136.964615 15.211245 137.057098 232.102753 137.073822 129.338867 137.46579 18.615431 141.070251 494.249512 148.06102 1735.641724 149.080734 35.817932 153.069855 1258.181519 165.069519 2226.826416 166.077744 7131.621094 166.090363 108.496552 167.098389 26.29509 178.078476 79.423325 179.085648 1128.380371 179.093155 123.285233 181.081024 21.505175 181.088043 24.262709 181.101379 14331.361328 181.114441 52.782402 182.007431 18.441124 209.083664 76.048874 236.922348 13.643182 238.108749 486.134613 315.20697 47.793312 316.112976 40.052197 316.123291 11.716726 316.13205 164.237015 316.138977 37.198318 316.155914 37309.453125 316.177856 196.020187 316.312469 12.793841 316.320526 15.651753 316.672607 11.722341 316.946564 23.739162 317.055603 15.910218 318.071594 16.444605 318.152191 22.789377 318.403809 12.2213 318.46579 22.646967 318.90921 20.479799 319.531769 17.038202 321.190521 22.8062 388.179291 14.42005 448.197205 123.365799 449.19873 45.569794 END IONS BEGIN IONS TITLE=CCMSLIB00016268647 PEPMASS=518.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MGCD-265 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1 INCHI=InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35) INCHIAUX=UFICVEHDQUKCEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268647 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268647 SCANS=4745 147.012421 137.754669 148.021927 62.831371 155.059692 54.679108 161.01799 79.670967 174.025009 253.91394 187.032913 39.560322 188.040573 73.111526 214.043915 86.250626 215.05072 1448.094849 341.086182 805.567688 341.103302 93.329308 366.086578 288.617615 382.693909 31.027639 383.018463 79.657478 383.027924 77.595558 383.04303 37333.296875 383.06662 210.203156 383.929932 24.659599 384.086945 38.048977 384.398529 25.538145 384.62738 41.235088 385.211731 46.462986 387.03186 15.455203 459.125488 39.424618 484.122375 112.368027 END IONS BEGIN IONS TITLE=CCMSLIB00016268648 PEPMASS=431.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Org-34517 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3cc4c(cc3)OCO4)CC21C INCHI=InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3 INCHIAUX=DFELGYQKEOCHOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268648 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268648 SCANS=4746 43.017578 263.737244 55.018105 951.287292 55.054523 451.448456 67.017868 297.856903 67.053879 360.031799 69.033028 242.763687 69.069344 329.513153 77.038811 751.549072 79.054047 1898.643555 81.069679 944.310669 83.049355 467.582703 89.039055 133.522736 91.054054 2404.446777 93.069939 1088.849121 95.049477 476.566864 95.085121 168.014709 97.065163 450.501068 103.054703 972.329956 105.033051 279.337921 105.069611 2141.888428 107.049019 1238.814819 107.086037 329.763123 109.064934 1806.009399 109.101082 200.664642 115.054794 1512.011108 116.062607 356.596619 117.069641 2696.533203 119.048073 290.227295 119.085548 1391.0271 121.065552 383.93396 123.081123 665.769775 125.096642 251.105743 128.06218 494.596405 129.069824 1778.418701 131.049484 699.899109 131.084961 1635.680786 133.065109 1478.477905 133.101334 204.02742 135.044052 8588.756836 135.080383 4226.845215 141.070816 449.531982 143.048126 466.234039 143.085663 1109.236328 145.064606 647.154663 145.100433 712.822998 146.072021 797.772705 147.04361 157.844482 149.023071 445.922791 149.059052 1151.654785 149.096054 886.945068 153.072113 234.836777 155.086227 741.146667 157.065414 620.564758 157.10112 372.886841 159.080124 1873.977661 161.058517 533.044373 161.095551 1191.536133 163.076187 477.053101 165.069794 352.849518 167.088196 545.591003 169.064148 330.563995 169.101364 473.772278 171.081192 437.206299 173.059753 4110.461426 173.096451 1705.284424 174.104233 2267.775879 175.075485 336.179199 178.075394 229.666748 179.091522 103.518707 181.09935 145.678909 182.069061 149.468323 183.083755 350.608093 183.116272 328.59259 185.05928 278.621826 185.067764 136.953262 185.097931 385.240387 185.134766 160.796173 187.074371 810.676758 187.113235 115.177216 193.099319 458.726746 195.079834 784.673523 195.116959 148.547318 197.097244 500.058563 199.075012 306.223877 199.110107 455.749146 201.127075 215.328918 203.069534 104.621292 205.104538 132.431564 207.119339 104.429138 209.097275 641.297607 209.134247 157.776764 211.075363 183.369766 211.111954 699.624817 213.090088 327.362061 213.125473 554.514465 215.107468 369.644592 219.118713 111.460701 221.132721 272.083771 222.102066 121.482262 223.074905 272.177551 223.111847 265.42984 225.128265 191.586212 227.106094 429.220337 227.142395 192.417374 233.095749 182.162491 235.110901 684.7724 237.090118 740.226196 237.126999 411.072693 238.100479 125.036034 239.106964 628.556519 241.085983 145.941864 241.125092 266.626312 243.097168 189.279877 243.133621 173.268921 247.113205 108.235268 250.102936 125.21666 251.106445 607.388977 251.145935 219.786758 254.093231 121.038689 257.153809 138.162613 263.10672 193.095642 265.121857 227.556122 265.158875 194.280548 267.139282 454.145752 269.151703 639.982788 269.155365 572.975586 275.139923 209.656494 279.10144 236.134537 279.138763 299.419586 281.117737 454.824829 283.169708 255.529968 285.122559 157.604599 288.112885 133.614929 289.120483 194.200134 291.138245 262.298798 303.136444 176.907745 306.124969 113.661636 307.133057 245.706833 315.137268 344.134613 317.152985 269.470764 318.124817 78.767487 329.114777 123.329659 329.154236 183.727356 333.148071 344.625244 347.161896 303.784546 349.176178 413.929962 373.182251 322.644043 383.199921 104.667252 414.215973 172.065308 431.223297 529.630981 END IONS BEGIN IONS TITLE=CCMSLIB00016268649 PEPMASS=517.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=145084-28-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1 INCHI=InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39) INCHIAUX=YCXFHPUBGMMWJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268649 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268649 SCANS=4747 50.015602 76.39463 51.023308 356.608246 55.017921 1620.883301 55.021927 99.492119 65.038185 268.173279 77.038559 1082.887695 79.05394 3552.244873 90.045212 89.282722 91.045937 86.157349 91.054077 8724.764648 91.067459 102.91964 91.558868 36.600353 103.054092 1991.938477 105.030624 141.6604 105.069664 24727.65625 105.08168 227.314026 105.704308 42.169395 106.033981 72.325371 106.064873 279.431946 109.063789 229.613586 115.054222 4028.002686 115.067589 109.845299 116.047943 116.609802 117.04525 40.783653 117.069763 330.131378 118.066002 329.35376 119.02845 62.071041 119.049194 32158.958984 119.062698 383.10202 121.065102 81.743057 129.044144 157.238876 131.049118 1326.084595 133.064911 28497.259766 133.078568 177.806549 133.085541 66.700798 133.868896 42.322899 134.059052 196.530563 143.061249 106.325874 145.040207 153.261658 145.052765 63.590828 146.060684 483.407135 182.095444 146.672592 193.087418 795.74408 193.095886 115.062019 204.078857 98.775703 205.075653 301.798859 207.09201 3391.658691 208.113327 304.51767 219.093353 342.824554 220.099258 2681.684082 223.086838 2936.95752 232.075714 56.241997 234.102127 79.648125 235.086136 181.749039 235.109192 63.446999 236.104523 139.845093 236.110229 130.291565 246.099228 183.189392 247.086456 286.191162 247.112564 111.652306 248.090469 132.677444 248.11676 86.303757 249.102234 79.834587 250.098343 305.358337 264.102325 1518.583374 264.115875 87.121094 309.13974 365.296173 310.141602 132.734039 311.154785 2000.101074 312.151123 85.052574 321.138519 251.307083 322.110321 40.404839 322.122345 3272.612061 322.142029 55.640457 323.15686 229.099396 324.141449 33.322598 325.133636 118.124886 336.143097 74.069237 336.153961 103.500511 337.13327 1337.003418 338.152649 96.027847 338.165375 1510.803711 338.191315 68.501633 338.875763 65.439835 338.958771 55.851486 338.979858 44.864719 339.020386 47.275261 339.067963 102.308571 339.088776 129.610764 339.116547 211.503845 339.125366 140.43721 339.149323 151403.53125 339.171753 7040.919434 339.310303 33.916138 339.341949 37.993427 339.520844 34.510799 339.69516 409.191589 339.801514 63.683475 340.330078 46.683273 340.390533 41.233162 340.417847 34.023293 340.450226 35.803829 340.475037 45.850079 340.508514 72.475647 340.552155 49.183537 340.570007 70.817177 340.696655 57.438232 341.005524 51.364441 341.329071 51.517944 341.477203 41.193039 342.751892 44.507923 348.148834 72.661392 349.133331 189.113022 350.151489 117.005478 355.144745 2474.865234 355.171539 52.764011 355.201538 84.216179 366.160767 3462.978516 367.144257 29070.291016 384.171021 1150.712158 410.150238 443.719147 411.154938 69.090622 481.20697 51.721241 END IONS BEGIN IONS TITLE=CCMSLIB00016268650 PEPMASS=449.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pranidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3 INCHIAUX=XTFPDGZNWTZCMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268650 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268650 SCANS=4748 91.053978 1105.871094 115.05426 3477.896484 117.069748 29134.722656 117.082085 253.393936 117.678337 32.158047 117.925507 24.515661 152.070709 99.505463 166.085098 556.16095 210.090027 280.353912 331.094116 495.709534 371.124969 150.463943 END IONS BEGIN IONS TITLE=CCMSLIB00016268651 PEPMASS=395.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eperezolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)CO)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25) INCHIAUX=SIMWTRCFFSTNMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268651 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268651 SCANS=4749 42.033569 157.744659 43.017677 238.478821 44.049934 1367.890503 56.040997 79.125267 56.0495 7590.214355 56.057018 267.889557 57.033321 399.078125 57.04652 181.44931 58.065552 239.748581 60.045982 407.395569 70.064835 1723.1698 71.06057 764.515198 72.044708 1290.783325 74.061943 159.878647 82.064575 627.366211 83.05986 95.032738 84.043549 261.50058 85.075089 247.702316 86.024506 92.027939 98.060951 255.530777 100.075531 358.04538 102.054535 2544.32251 109.045677 160.507645 116.050591 155.525986 116.070183 152.799637 117.05648 234.240921 123.047935 98.646439 124.054459 451.936646 125.049309 212.57135 126.072304 173.813171 128.070435 8097.431641 128.085327 153.019211 130.06575 168.306412 133.076889 157.004807 135.045776 191.107834 136.054749 549.222595 137.050903 683.697998 137.062378 1569.389648 138.036362 100.838081 139.066345 691.219482 142.067017 68.860321 143.061478 188.367081 148.055664 2106.565674 149.053055 293.624817 150.070297 203.707123 151.065796 1547.485229 152.063141 92.027939 153.081757 596.598267 155.069885 50.153202 156.068954 135.182022 159.091461 162.255341 161.04863 100.948929 162.070236 651.597839 163.066971 2141.241211 163.076324 196.234482 165.046921 86.162811 165.081741 1596.936279 169.075943 545.700562 171.089737 564.641663 173.107056 93.027939 174.059174 198.627228 177.08165 671.936646 179.061569 156.205154 180.1035 310.358032 185.104279 135.817535 187.067535 82.758186 188.117004 102.786118 189.082504 872.907898 191.05986 187.651245 191.097824 1777.759521 192.091568 244.771713 194.109528 757.25531 197.072327 300.105469 200.119415 126.446976 202.133377 147.330429 205.110443 55.976868 206.108719 147.298279 208.124146 1092.412354 211.085602 338.137207 214.133041 172.378983 217.112854 158.822769 220.120209 81.758186 222.103745 302.838226 222.140762 141.139679 223.08876 926.379395 232.121704 222.883453 233.107101 74.827583 234.101471 135.614594 234.140381 1502.001099 235.088242 65.223488 237.102615 162.474014 238.099579 358.949127 240.113022 721.024292 247.083466 114.223488 249.102692 1963.890381 249.119339 42.343948 252.113632 3964.273682 255.07637 763.157166 266.1297 2058.53833 272.139771 284.295898 278.130402 920.298828 280.107086 185.22348 280.145721 667.781311 290.15094 86.478828 292.134735 210.852539 292.145081 2768.86084 293.174927 283.11084 294.124115 637.522705 295.155914 6373.10498 295.172272 71.130074 296.142181 386.793945 296.168732 208.920105 298.119843 1542.093384 308.142029 1274.63208 310.119781 4175.365234 311.102875 244.543411 335.150574 617.554688 337.166992 2818.342529 338.164215 150.194656 351.181091 131.669571 352.129608 2263.5271 353.161499 11659.131836 354.587097 49.05587 END IONS BEGIN IONS TITLE=CCMSLIB00016268652 PEPMASS=404.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=metergoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29) INCHIAUX=WZHJKEUHNJHDLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268652 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268652 SCANS=4750 39.02343 81.635147 42.034019 146.580688 44.049751 190.775696 56.049587 118.127563 58.065208 93.236259 63.023113 195.580765 65.038597 1776.879883 68.049202 84.522697 70.065216 218.352295 71.068298 133.132095 72.080338 133.859619 82.0653 288.20108 84.080902 366.209656 84.086212 81.660828 90.97094 53.396923 91.036049 81.586304 91.044937 123.800491 91.054207 88439.421875 91.065437 1449.186401 91.33123 159.003052 91.337189 140.302078 94.065155 180.390411 96.081566 103.587975 97.076553 460.276306 97.080933 94.221558 99.091293 57.949509 102.054962 224.140274 108.080521 55.176247 109.077072 74.468201 122.096794 180.831085 139.086533 94.428528 141.067184 117.497551 143.083328 203.715118 144.081909 159.724304 145.08316 49.47234 157.097931 95.034103 158.096817 1070.331421 162.127869 56.980423 167.072052 85.199478 167.083786 60.714367 168.081406 1835.791626 169.099701 54.779816 171.106354 163.842865 172.11142 206.52829 181.088226 1187.22876 183.092712 77.569183 183.110718 54.737629 184.106232 52.454929 184.112076 431.356537 194.096756 354.368286 195.103317 430.321259 196.103073 142.124283 196.113083 347.621643 197.10614 199.781372 197.113174 175.383789 198.115585 82.577538 198.128464 120.977638 199.118683 216.240067 205.088593 69.422325 206.096619 458.482819 207.10553 241.122421 208.101913 111.35482 208.111893 1737.626099 211.137268 83.560745 213.140198 71.301361 220.112961 811.19458 221.119644 2052.756836 222.127228 2163.731201 223.12114 56.063667 225.138641 147.905121 232.108566 70.65551 234.128281 973.957703 237.139984 274.875793 238.1474 264.180847 239.153046 697.550232 248.143463 91.386635 251.154968 1476.366211 251.163773 67.680107 252.155746 149.232224 253.171555 227.594238 257.121918 70.05854 258.128815 499.836853 259.139221 55.455719 265.13678 66.724983 268.120911 263.638031 268.180939 1084.040771 269.18808 1376.076538 269.197876 80.825508 270.135864 225.421631 271.137756 172.951752 272.141876 120.757584 272.151489 277.608582 274.160553 239.065567 281.127716 568.978455 281.133972 95.400276 282.126556 128.525833 282.136353 968.117004 282.146545 85.598495 283.143982 173.259628 286.158356 142.865829 296.17514 1325.08252 297.144836 92.114914 298.155212 297.442383 300.174713 1144.192017 303.178375 65.720451 312.172028 4310.070801 313.15799 56.213356 313.178162 8126.18457 313.18689 213.701279 329.201813 464.453644 341.200562 50.7938 343.217712 617.759277 343.226868 53.535915 347.175995 159.802429 358.229889 61.249027 360.244019 1521.365112 373.19046 272.481445 404.216644 153.189819 404.233215 12386.045898 404.258362 73.875496 405.251343 50.081375 END IONS BEGIN IONS TITLE=CCMSLIB00016268653 PEPMASS=319.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUTEMAZEPAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3 INCHIAUX=RMFYWNFETXNTIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268653 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268653 SCANS=4751 58.029137 127.63459 75.000206 101.191612 75.022545 282.524506 89.038651 1572.800049 89.044167 161.376114 90.046898 636.822449 95.029427 558.919434 97.063629 104.062355 98.999588 916.929993 100.018021 57.702129 102.033333 486.49823 107.071892 351.565521 109.045143 328.099426 111.000114 650.734619 114.033653 101.384598 115.040871 77.886833 117.057083 875.226135 120.041389 32.657974 122.039963 1495.312012 125.014847 3111.006348 125.030869 33.982815 127.011665 397.517395 127.017838 748.07074 129.009552 140.577484 130.03952 369.010742 134.039047 203.495117 138.010803 147.622314 139.005615 104.486565 142.041382 284.633636 142.052368 175.071274 150.010193 639.350037 152.026382 472.49408 154.027054 74.079514 164.001755 333.911987 167.037415 120.668091 170.037643 96.857498 170.051727 84.963043 176.048416 74.366249 177.021423 2321.5 177.056091 272.924774 180.020706 907.135376 183.060333 167.644211 211.078415 2391.427002 211.096817 11.147115 214.041245 237.400986 223.064667 101.335266 228.100174 36.849705 234.047562 1026.944824 243.067993 352.26001 245.06192 34.648277 246.047729 2327.584473 246.075974 28.62604 248.042236 131.046722 263.075256 270.561096 265.068634 71.352669 273.05896 30420.640625 273.078705 202.370102 275.037323 259.04541 276.031281 17.474987 301.052277 394.790619 END IONS BEGIN IONS TITLE=CCMSLIB00016268654 PEPMASS=451.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162732 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30) INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268654 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268654 SCANS=4752 75.022781 333.662445 80.037231 232.667755 81.04451 149.131256 83.061913 103.008347 91.054413 75.783066 93.032501 446.389557 93.070053 60.351894 96.056847 60.810799 106.038651 91.006981 108.055786 81.978622 109.061951 211.220627 109.069283 58.353111 110.071671 301.847565 110.999619 2949.470215 112.996445 508.069885 113.015358 111.511887 115.05426 1110.600952 117.070305 2171.13501 118.065964 85.410919 128.060349 79.823975 129.009903 278.420929 129.070206 124.071281 130.064972 388.295624 130.083801 10.590714 131.073318 478.017365 132.053116 74.053238 134.070374 227.914871 138.940857 13.673622 138.97171 48.749561 138.994293 50015.71875 139.007263 1257.879028 139.3367 37.99197 139.944214 27.20303 139.984497 58.883579 140.991531 6912.038574 142.302734 13.117634 143.071869 54.518723 145.088348 330.139252 146.095978 1203.972168 147.078247 253.583054 156.02124 346.582977 156.082855 71.426636 157.088745 100.038086 160.087158 199.108582 168.081039 67.647369 184.086227 60.559158 186.101624 159.640915 198.102295 536.783386 208.015839 190.399979 208.086441 359.075653 210.101974 2045.02771 210.118454 44.192169 214.095932 106.537552 220.086609 600.980835 221.094894 649.101624 224.118484 8399.322266 225.298325 15.358774 226.147903 21.093819 226.268921 10.813854 226.421951 19.552004 228.111954 130.645218 236.118408 9984.572266 236.739899 21.470865 237.231522 65.157471 237.371521 41.164936 238.131866 219.900116 242.129425 172.924789 250.119019 17.247005 254.12851 211.085983 262.09317 82.039581 264.114349 541.606079 266.058441 96.215385 282.124023 437.072968 296.14035 1249.106079 311.157104 118.702271 324.091675 43.268108 325.09903 60.877831 363.114349 78.241768 373.119873 45.73328 375.133392 108.361595 391.131866 920.301697 392.144714 50.861088 393.130981 175.46524 451.153961 1754.203979 453.144775 117.688171 END IONS BEGIN IONS TITLE=CCMSLIB00016268655 PEPMASS=412.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sch 42495 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23) INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268655 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268655 SCANS=4753 43.01902 227.179306 56.049725 1559.040405 61.010334 1042.453857 61.018448 38.629204 91.054367 766.659973 104.05294 1569.678345 105.069748 504.727142 106.049164 146.367599 115.021042 82.04805 116.06311 164.115341 119.051003 84.14151 119.088181 96.260109 129.068787 112.404343 130.085846 92.73838 131.08577 5057.439941 143.085938 72.656166 147.079834 86.254837 159.080475 7504.261719 159.096436 87.017815 159.197479 13.720125 161.06369 521.180115 175.059982 128.546997 178.088959 853.410767 193.06813 2335.7146 193.077347 160.845291 203.09201 81.285072 214.121948 56.148846 248.111084 301.400574 260.124207 96.136383 288.167175 42.092941 296.115204 116.908173 322.147736 151.946976 322.154816 65.651833 END IONS BEGIN IONS TITLE=CCMSLIB00016268657 PEPMASS=284.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Papaveroline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1c(O)cc(Cc2nccc3cc(O)c(O)cc23)cc1 INCHI=InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2 INCHIAUX=MXQKCNCLQIHHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268657 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268657 SCANS=4755 77.038918 776.114319 81.033638 80.101524 91.054726 507.65033 101.038727 656.127625 102.034256 26.053183 119.04921 291.891144 123.043274 473.563599 123.047409 33.007847 128.049576 14128.407227 128.062576 185.215744 129.044769 560.627563 146.059586 62.677105 147.04422 1127.745117 147.067276 92.519211 156.044052 4716.257812 174.055222 8038.44873 175.065063 168.102478 199.061188 54.562889 249.080063 72.03894 284.092407 8273.477539 END IONS BEGIN IONS TITLE=CCMSLIB00016268658 PEPMASS=372.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trazodone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12 INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2 INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268658 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268658 SCANS=4756 41.038681 108.66716 42.034256 129.062622 44.050705 93.564873 51.023266 279.695862 56.050564 213.519531 66.034302 128.038498 68.049164 56.730343 70.028313 186.80806 70.065193 854.716064 70.075348 45.274799 78.033913 17867.099609 78.107513 30.424809 79.041924 724.011719 82.066254 155.484924 92.038322 460.010559 92.049675 465.042175 93.0448 2510.942383 95.059944 276.883881 96.044525 2352.029541 105.04525 1700.171143 106.041481 46.608253 106.06459 172.55986 107.060143 1152.269043 116.047638 425.389313 118.065224 662.940308 119.060402 1296.774902 119.072922 352.006622 120.032066 713.229431 120.055481 912.437622 120.068237 221.628143 121.075737 1808.022461 131.061676 569.109253 133.076096 4676.790039 134.07341 124.017365 135.04248 1286.136108 138.009995 167.244049 146.03508 111.646706 148.050293 44361.808594 148.06575 333.100372 148.08667 7821.645996 148.101974 87.499725 148.152023 51.6567 148.231094 25.065126 148.876755 18.444069 148.910568 38.519436 148.979446 15.028689 149.011475 22.223974 149.042374 236.863174 149.184326 13.044371 149.211487 29.617987 149.319763 24.751556 154.042023 863.427002 156.039902 89.868561 166.041595 468.383606 176.081879 54873.488281 176.097717 289.508392 176.196838 18.166994 176.814102 23.2633 177.265121 20.09898 194.060287 156.637512 197.085617 94.422028 209.084564 937.746277 209.092056 81.154839 219.124252 196.009369 235.097107 46.156876 237.116028 896.303528 239.112625 93.470711 372.157806 6384.043945 372.176147 174.525162 END IONS BEGIN IONS TITLE=CCMSLIB00016268659 PEPMASS=421.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirepolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1ccc(OCC(O)CNCCNc2cc(=O)n(C)c(=O)n2C)cc1 INCHI=InChI=1S/C21H32N4O5/c1-4-5-12-29-17-6-8-18(9-7-17)30-15-16(26)14-22-10-11-23-19-13-20(27)25(3)21(28)24(19)2/h6-9,13,16,22-23,26H,4-5,10-12,14-15H2,1-3H3 INCHIAUX=BAPQHWDWPMIUKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268659 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268659 SCANS=4757 95.048378 91.493034 100.076645 107.073479 123.044601 112.958382 266.178436 59.203506 END IONS BEGIN IONS TITLE=CCMSLIB00016268660 PEPMASS=484.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=7WVZ3C3PMQ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1 INCHI=InChI=1S/C24H29N5O4S/c1-3-7-20-11-12-21(28-34(32,33)16-18-8-5-4-6-9-18)24(31)29(20)15-23(30)26-14-19-10-13-22(25)27-17(19)2/h4-6,8-13,28H,3,7,14-16H2,1-2H3,(H2,25,27)(H,26,30) INCHIAUX=UBCBHGGCRITWCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268660 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268660 SCANS=4758 42.034004 77.880249 53.039738 121.589714 77.039101 203.59201 80.049622 641.581909 91.042999 49.553864 91.054268 10110.21875 91.064751 75.4207 92.051315 71.950356 94.065048 2390.220459 94.078545 72.812378 104.04995 576.995667 106.052719 448.089905 108.06765 286.591461 109.07589 2221.202881 119.062149 79.690094 121.041084 66.59893 121.076134 74716.125 121.089371 697.470276 121.396049 41.479183 121.610428 15.073368 121.781799 24.216986 121.876953 27.676689 121.896683 40.419003 121.905441 25.461147 122.04332 13.736439 122.051994 16.280003 122.234589 13.986582 122.278511 11.617126 122.302246 12.383605 122.489349 25.06432 123.055527 1777.299316 123.063637 138.300018 123.0718 50.392738 123.092705 64.830505 123.692284 12.152811 134.071228 1024.808472 135.056244 46.430145 135.092957 387.981171 136.063339 962.305054 136.087234 834.703857 137.077316 81.062317 149.072678 215.216721 151.086838 714.292053 152.094528 1585.657227 160.086411 78.409515 161.070236 116.877228 162.065979 1121.215942 163.052322 20.945007 163.087677 414.078369 164.058228 54.522476 164.08284 363.610535 164.093597 571.842224 176.082275 1901.416504 178.097687 210.789963 179.105957 143.846451 192.088379 217.503189 193.092224 178.043457 193.098526 322.116669 199.123932 103.665009 208.1082 71.114006 209.115067 386.603363 211.122665 244.568146 212.12558 44.996891 242.142044 1323.900024 243.149643 139.580933 253.135712 50.506462 255.149094 695.268372 283.144348 1382.824951 283.158661 174.595535 300.171509 383.047485 347.1073 3719.780273 348.130096 58.139816 364.140137 160.723602 365.135437 36.124134 END IONS BEGIN IONS TITLE=CCMSLIB00016268661 PEPMASS=353.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rho-Kinase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1 INCHI=InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23) INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268661 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268661 SCANS=4759 44.980118 228.068176 56.048519 62.21838 58.994942 151.629593 78.046844 189.114334 84.08107 399.010132 91.054649 321.205902 93.070709 202.373291 97.010681 91.401917 103.054306 53.548176 104.061302 324.554413 109.009094 48.533047 121.010704 729.042969 122.018295 9849.972656 124.012192 79.646103 137.027237 178.637344 137.041824 55693.152344 137.055634 369.301819 137.065903 44.20163 137.15535 44.8983 137.284515 18.449522 137.670563 25.212542 137.738861 15.134224 137.815598 14.482821 137.896881 11.204198 138.094986 32.342323 138.391464 12.106997 138.682388 31.593128 139.037613 1277.959595 158.069275 84.6548 159.077789 56.93523 END IONS BEGIN IONS TITLE=CCMSLIB00016268662 PEPMASS=404.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pipoxizine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2 INCHIAUX=SCMPXORBOTWFTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268662 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268662 SCANS=4761 43.018936 112.525177 276.17569 47.703838 404.220032 735.14386 404.227539 20.690248 END IONS BEGIN IONS TITLE=CCMSLIB00016268663 PEPMASS=382.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pipoxizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2 INCHIAUX=SCMPXORBOTWFTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268663 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268663 SCANS=4762 39.024162 22.772776 41.026932 54.147011 41.039005 63.930122 42.034798 348.996063 43.017502 104.971222 44.050598 242.541824 45.034088 1172.438599 45.039207 123.166512 54.03376 66.060562 55.053886 28.846249 56.049835 4781.411133 56.058895 27.792747 57.058594 90.102272 58.065933 1189.593506 65.038788 528.762939 67.054207 253.556122 68.049515 242.581284 69.069168 59.89082 70.065369 1331.883057 72.080849 539.772949 72.087898 29.982109 73.031685 17.872116 77.038727 354.653442 79.054794 326.206787 80.049103 421.503815 82.065392 869.414185 82.074196 82.372147 84.081001 438.500885 86.060509 69.280403 87.043983 50.445732 89.060104 172.536224 91.043365 24.328352 91.054413 14319.932617 91.066978 161.850815 91.703285 19.153177 91.789307 20.294092 91.985825 21.707083 94.065224 298.722595 96.080734 2405.532227 98.095825 104.298637 100.075714 976.550537 103.054932 1083.998901 105.07003 3698.454102 105.080147 17.554453 108.08075 3193.712891 109.101349 27.579927 111.105377 85.482018 112.075523 57.217892 113.060043 103.974953 114.091515 51.876469 115.054092 2092.980469 116.059898 361.788513 117.069801 3474.036377 117.080788 27.81756 119.085075 69.867302 120.079399 39.288223 126.091644 76.232574 127.053658 246.235382 128.062164 991.713379 128.081512 42.986382 129.070251 3108.003174 129.079651 97.964249 131.085419 309.10379 133.085052 73.072586 141.069473 676.935974 141.078842 34.115341 142.090515 36.632477 143.085403 634.486389 143.095825 42.999229 145.066223 84.732452 152.061096 152.680176 153.069489 478.904694 155.060577 132.281525 155.085678 2243.322266 156.078613 43.862606 162.112915 1106.016724 165.069565 233.877655 167.085495 1349.382446 168.0802 40.577724 169.097931 71.932671 170.096481 734.050537 173.115616 33.894863 176.128021 744.763184 178.07663 525.886841 179.077484 45.059631 181.09935 75.04998 181.103668 59.813328 182.104874 39.241287 184.112534 387.824371 188.12764 187.262466 189.071609 60.516144 190.078079 221.292755 191.085068 956.925415 195.117035 18.381021 198.127777 48.615734 198.135742 29.821859 202.078033 73.690475 203.086227 471.627991 205.101669 1003.710815 212.130157 80.226067 214.143646 549.697998 215.085205 94.12458 216.093643 106.626915 217.10231 289.892212 218.108292 809.174683 231.116577 106.721359 232.124573 80.133629 233.128815 145.25563 234.126343 41.759602 246.128006 20.659487 247.13855 28.336227 248.138687 101.032494 249.146881 36.890495 250.159637 133.698669 261.152283 48.596115 274.160217 33.661434 276.175018 28022.099609 276.194458 113.279106 277.16095 21.660076 277.191925 38.86414 277.964264 17.86548 278.174011 31.652681 278.19281 133.83699 278.272095 31.053892 290.175964 61.959995 294.183533 76.858284 294.190979 61.565342 320.19458 47.65958 320.202484 233.863754 380.220978 31.148453 382.23764 12148.288086 382.258118 172.838013 383.27597 52.374439 383.343018 29.388826 384.239899 37.237309 END IONS BEGIN IONS TITLE=CCMSLIB00016268664 PEPMASS=431.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=410544-95-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268664 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268664 SCANS=4763 55.054516 166.270615 56.05101 48.813629 69.057114 92.116211 82.064407 53.219887 83.030685 62.031075 103.022003 71.70253 103.029915 103.768578 104.048676 92.652374 109.044907 14693.03418 109.057114 138.503159 117.043488 275.455475 117.055893 74.709541 131.022293 131.501572 131.059479 348.348419 144.056244 180.926178 144.065002 41.435257 145.041626 63.365444 146.083176 49.973587 148.050034 31.729076 157.065704 77.898827 157.076675 54.148796 158.071976 482.994598 159.092224 835.983704 160.048477 106.942863 168.06868 32.94775 169.073517 132.012421 171.08017 112.281311 172.04892 183.630249 185.059235 42.594448 186.069031 68.066933 186.102676 433.2323 200.045517 81.685371 214.097305 773.835815 214.106567 53.918289 240.0755 64.549416 242.093689 236.898697 278.048431 65.829834 278.059692 2645.18457 278.084259 30.464584 306.055054 5497.027832 324.06424 103.524307 324.150146 336.886749 386.098511 30.276295 388.109528 188.518433 414.093414 134.956207 431.11554 233.283508 431.122009 58.012589 END IONS BEGIN IONS TITLE=CCMSLIB00016268665 PEPMASS=453.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=410544-95-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27) INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268665 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268665 SCANS=4764 114.090675 36.894089 264.076569 93.167038 300.041321 43.272926 328.036835 1040.604248 329.030579 42.099331 330.029205 61.024757 453.099182 543.079773 453.104248 77.660393 END IONS BEGIN IONS TITLE=CCMSLIB00016268666 PEPMASS=281.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bovinic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC=CC=CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20) INCHIAUX=JBYXPOFIGCOSSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268666 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268666 SCANS=4765 32.682037 11.0 37.008606 122.0 39.02459 265.0 39.664932 102.0 41.038681 27.0 43.054996 135.0 43.063244 11.0 53.039738 230.0 55.054451 925.0 57.07357 243.0 57.425323 96.0 67.054283 637.0 69.07019 337.0 77.039032 268.0 79.054634 91.0 81.070847 361.0 82.041389 89.0 82.13958 12.0 83.08316 112.0 91.063965 130.0 93.069748 121.0 95.086662 107.0 119.084969 103.0 120.613518 43.0 131.085892 172.0 133.102173 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268667 PEPMASS=413.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Patamostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2)cc1 INCHI=InChI=1S/C20H20N4O4S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26/h1-8H,9-12H2,(H4,21,22,23) INCHIAUX=ILRQPCQIFIURTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268667 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268667 SCANS=4766 43.029655 203.174606 44.049603 311.95871 55.018024 105.433113 56.049786 94.410484 65.037941 155.928802 70.06488 82.949272 90.034073 655.254883 91.054665 333.842621 92.049225 1361.179565 93.057343 654.812256 98.060257 368.013367 104.02475 105.907402 117.044823 847.183289 118.052513 1487.841309 119.062813 62.305553 120.044197 18123.203125 120.054367 135.491379 120.884613 24.91379 121.040459 62.756832 125.005508 57.332138 126.054695 829.77356 134.019302 72.040855 135.056152 151.59343 135.078903 11218.544922 136.076828 155.332993 145.039474 8770.81543 145.047806 66.397858 145.051971 369.010132 158.026993 513.479858 162.066101 11395.441406 162.076782 40.631813 287.069092 516.159546 287.0755 410.048859 314.095062 88.405449 413.127502 7537.626465 413.145721 10.961368 413.171021 63.079964 413.742218 48.480618 END IONS BEGIN IONS TITLE=CCMSLIB00016268668 PEPMASS=441.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL914256 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COc1c2cc(C(=O)NC3CCN(CCN4CCCCCC4)CC3)[nH]c2ccc1 INCHI=InChI=1S/C26H40N4O2/c1-20(2)19-32-25-9-7-8-23-22(25)18-24(28-23)26(31)27-21-10-14-30(15-11-21)17-16-29-12-5-3-4-6-13-29/h7-9,18,20-21,28H,3-6,10-17,19H2,1-2H3,(H,27,31) INCHIAUX=HIUMAMXYHQPACW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268668 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268668 SCANS=4767 44.04948 80.114395 55.054276 424.790375 56.049541 177.985611 58.065403 277.10553 70.065872 113.224762 72.080482 138.914703 82.065948 68.451515 83.086411 71.220184 110.09552 231.693588 126.127708 3788.112305 127.122711 87.528259 132.042557 69.359467 132.047012 71.866608 153.102905 246.987915 160.041077 217.591629 216.100388 247.399399 216.10643 71.485565 299.178955 165.75473 342.21701 1405.94043 441.322571 40.62928 END IONS BEGIN IONS TITLE=CCMSLIB00016268669 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lobeline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3 INCHIAUX=MXYUKLILVYORSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268669 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268669 SCANS=4768 41.038971 99.632065 42.033878 531.522034 43.017891 47.853497 44.049629 158.741013 50.015217 34.702881 51.023327 265.86319 53.038723 49.388397 55.041706 32.982609 55.053978 213.955872 56.049202 80.967117 57.033356 182.576157 58.065872 240.954285 65.03878 119.27327 67.041946 57.509438 67.053741 583.765747 68.049362 2002.249634 69.032349 65.360077 69.069801 202.478073 69.878159 14.711643 70.064987 2793.92627 70.072098 38.166367 77.038559 5585.481934 77.044815 118.713425 78.046707 53.140419 79.054108 3710.354248 79.066292 50.61623 80.050056 471.29306 81.025894 18.128866 81.033417 62.033722 81.057205 1789.705444 81.068687 197.954254 82.065689 428.816589 82.072266 30.634638 83.07341 64.914444 83.895927 27.898731 84.080559 116.681946 91.054054 3336.218994 94.06501 3067.606201 94.078735 41.456676 95.049377 316.920593 95.064667 37.937 95.978729 17.063198 96.019463 14.548407 96.037819 40.050045 96.066597 32.92984 96.071747 42.168018 96.080612 51553.011719 96.092735 420.199402 96.173103 20.191917 96.199959 15.001366 96.36441 15.461963 96.702095 13.726664 96.748512 15.402961 96.784676 12.542551 96.823479 17.510647 96.863426 18.021629 96.904816 32.799614 96.919762 12.090283 96.968742 24.483055 97.075493 107.249115 97.164459 21.519306 97.245712 25.038441 97.706589 12.373251 97.738113 16.081873 98.068771 46.563171 98.096146 8769.28418 98.105103 73.086098 98.112228 32.203114 99.107918 13.380406 100.066101 37.877129 100.953438 13.211045 103.054565 80.430138 105.000679 32.809044 105.018097 22.440399 105.023331 48.348564 105.03344 19047.294922 105.044968 404.848328 105.070496 143.543274 105.564224 13.446836 105.690491 24.010702 106.010323 17.365759 107.038345 36.428566 107.048943 1679.977661 107.057945 38.249443 107.070061 34.58712 108.080772 1011.056946 108.087845 24.052397 109.088455 1332.800049 109.095924 14.353281 114.090927 849.022339 115.054024 549.10791 116.063858 41.316566 117.070404 704.510742 127.055145 105.723694 128.061859 1592.385742 128.079651 26.48992 131.048355 59.459404 131.085632 368.430267 141.069901 255.774567 142.073105 107.237701 143.08519 1435.761719 143.093613 35.998604 144.057892 35.018837 145.06633 33.905899 157.100815 170.036331 159.077164 30.674946 159.081741 162.646454 159.117523 46.704082 162.091339 109.433174 167.082428 33.427937 169.100922 50.001488 171.117798 37.072903 174.126358 47.025017 175.133759 29.380379 188.107513 317.966705 188.115753 15.625076 198.127548 38.933884 200.143417 4600.645996 202.122665 46.6987 216.138336 6286.216797 216.157898 35.086601 216.17807 32.28931 218.153824 3607.581543 219.165436 12.247603 320.193146 17.009285 320.201111 940.888977 320.213257 28.167751 338.212067 1529.157471 338.223114 35.054634 END IONS BEGIN IONS TITLE=CCMSLIB00016268670 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amentoflavone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(-c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H INCHIAUX=YUSWMAULDXZHPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268670 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268670 SCANS=4769 43.017784 60.997082 67.017883 75.484131 119.048981 95.902328 121.028984 279.494476 153.016861 131.898911 335.055786 45.188202 377.068878 202.254303 387.083435 85.275803 403.047424 325.121216 421.053009 16.913136 539.098145 3689.178467 539.121399 138.699753 END IONS BEGIN IONS TITLE=CCMSLIB00016268671 PEPMASS=625.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PPL-100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40) INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268671 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268671 SCANS=4770 43.017635 138.795288 53.03912 56.934654 55.054932 112.186821 57.070564 227.993164 65.038109 102.678452 70.064224 50.026054 72.080589 240.781662 74.095879 335.662292 76.039124 446.734436 79.054703 440.747162 80.049026 60.394096 80.945786 23.721607 81.069839 3598.007812 81.079918 40.871033 84.080811 527.849731 86.096077 1017.361877 91.053314 835.381775 92.049187 2828.796143 92.054604 37.320644 93.068932 77.143097 96.079315 122.258286 98.069504 39.139706 98.096275 9085.393555 98.108849 134.786377 99.043884 68.905319 99.080498 762.666687 104.049309 72.033432 105.032639 417.888184 105.070061 381.272156 106.064049 61.420219 108.044228 2875.962402 108.080833 119.032867 109.06208 22.630045 110.096176 172.057602 112.112991 229.789658 113.070671 56.748352 114.055023 35.671135 114.091415 356.488434 115.054276 363.855286 116.106926 6063.694336 116.115234 52.8671 117.057663 70.637039 118.065079 423.80127 119.050163 55.730076 120.055321 47.195908 124.048462 26.705828 124.075714 148.807922 125.105927 146.314056 126.09137 213.803574 126.127991 145.602905 127.122925 104.28759 128.105927 84.28685 128.142868 24.135473 132.081024 242.683746 137.097305 23.951855 140.143204 211.586807 141.101608 61.971191 142.086929 37.502663 142.158997 57.913441 143.117065 180.411011 146.058517 55.284458 152.143356 36.785732 153.103317 292.536652 154.160019 657.376404 154.178146 21.990679 156.011322 7131.957031 157.011459 91.023201 158.007355 107.408188 158.156113 78.142143 165.067123 62.582626 167.069412 27.566177 167.085571 4808.756348 167.09671 109.64241 167.113525 42.490665 168.08223 75.320824 170.153549 730.38385 171.185928 179.859909 172.170212 1694.596313 176.070557 192.974487 178.078293 407.128754 179.085373 7340.677734 179.099838 83.122185 179.108551 45.101562 181.103775 230.552231 181.170135 502.868683 189.197784 218.047638 193.100464 68.874847 194.096436 208.69902 195.079742 223.428085 196.112411 1117.084595 197.097351 35.937626 198.101318 41.196716 199.180527 3954.525146 199.190414 47.878998 204.080872 150.135574 207.077759 32.585289 209.167664 32.69376 210.12738 1211.259644 211.111877 3288.542236 213.122086 84.805313 222.091919 3632.41748 229.10144 364.634064 241.101456 24.821247 242.142838 32.55962 251.089401 33.783733 253.102066 60.634224 253.17601 65.209373 254.117432 13706.363281 254.133286 79.145691 254.244995 23.762403 255.176331 27.379023 256.114136 25.457575 256.681366 22.264143 267.111847 184.538666 282.111206 52.66082 288.139099 193.396454 326.186157 69.737015 326.191833 130.519394 344.199829 1473.939087 346.19519 28.73703 347.176514 493.501434 365.186829 274.79834 366.183167 59.999821 376.199524 24.332649 379.202301 1859.307739 397.209625 213.635544 408.223053 62.758263 420.26416 585.248596 438.276184 173.703049 450.272247 47.151047 452.28952 1415.442627 453.290131 36.347153 454.304291 28.495548 468.293854 28.166079 470.301483 1591.418335 470.323914 58.867786 470.344421 28.310419 624.348755 25.681656 END IONS BEGIN IONS TITLE=CCMSLIB00016268672 PEPMASS=368.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bambuterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1 INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3 INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268672 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268672 SCANS=4771 39.023434 162.225494 41.038807 358.886383 44.049503 699.689087 46.065784 307.13623 56.013054 1312.104492 57.070023 3304.031006 58.565891 93.276314 71.937477 83.408401 71.994392 104.949432 72.002174 92.228996 72.008713 98.75901 72.0158 178.682861 72.027992 82.026337 72.033386 119.642982 72.044441 176388.71875 72.05471 7917.607422 72.126457 31.785242 72.168839 36.268082 72.284218 106.124519 72.290619 633.452209 72.295601 676.206543 72.300766 17.931246 72.428429 14.462417 72.455612 16.240904 72.503914 13.556369 72.518494 20.484268 72.569321 34.001934 72.597588 36.48447 72.614555 36.266029 72.662331 39.574947 72.685059 41.055649 72.729591 14.557279 72.746941 19.968628 72.787331 29.604399 72.798271 34.700813 72.896408 12.018651 72.918182 27.687973 73.013214 13.915558 73.041061 480.80722 73.165054 29.67757 116.04863 164.430344 192.064804 49.702457 194.07785 66.061981 205.099854 154.013596 237.12384 268.773407 249.085678 1792.852051 251.13945 1481.130493 277.118439 714.155518 278.120911 81.610489 294.06665 59.147209 294.106262 83.742027 294.129578 36.797585 294.144745 36135.101562 294.164703 444.480377 294.643311 16.33707 295.089539 21.242655 295.127625 63.549347 295.164459 91.18541 296.155151 44.694313 296.785065 12.03937 297.250946 32.19664 312.154907 312.530304 END IONS BEGIN IONS TITLE=CCMSLIB00016268673 PEPMASS=487.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olmutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1 INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30) INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268673 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268673 SCANS=4772 42.033939 72.390701 44.049904 40.629871 55.017975 132.790329 56.049858 73.434776 58.064999 432.164673 65.038849 31.211353 70.065109 312.588013 72.08033 175.008224 104.049873 27.214779 105.057846 40.930515 106.064987 76.62368 109.050415 21.474905 110.060051 200.558975 117.056656 181.644684 117.067337 24.065176 122.061241 45.75444 125.014854 15.105818 130.063828 43.81805 131.059433 89.530602 132.080002 69.012123 134.08522 52.616367 144.080963 46.481544 146.061859 28.294977 147.092041 54.021626 164.081024 25.008015 211.030258 28.240503 239.029022 39.185448 266.033661 20.86305 266.038818 85.68457 297.056763 35.630943 324.126495 13.560938 325.109894 41.725605 325.119781 16.83532 361.098663 27.65851 374.106934 144.022659 375.113281 149.898529 376.120819 186.626297 376.126343 51.197495 384.087799 60.834831 386.110809 20.929634 388.123199 73.604073 401.109619 97.371216 401.132019 30.042231 402.09671 122.919937 402.10257 295.193573 402.134094 41.553715 414.142212 17.59495 416.116089 104.228363 418.157471 14.888189 428.115295 222.552979 428.12085 163.898331 429.110748 15.642783 430.134247 611.891907 431.1185 62.257538 432.132111 20.081474 432.172455 488.563873 433.181427 65.598053 442.130066 17.629282 444.142426 30.835939 456.149597 132.438065 469.179901 41.228664 470.154419 14.400187 472.167297 46.673378 485.183105 27.491087 487.19162 3692.926514 488.214905 18.866974 489.183258 84.930046 489.190857 129.99028 END IONS BEGIN IONS TITLE=CCMSLIB00016268674 PEPMASS=471.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC391 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H23FN4O6/c24-20-13-18(6-7-21(20)26-9-11-33-12-10-26)27-15-19(34-23(27)30)14-25-22(29)8-3-16-1-4-17(5-2-16)28(31)32/h1-8,13,19H,9-12,14-15H2,(H,25,29) INCHIAUX=VVMLDGSRRCALKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268674 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268674 SCANS=4774 130.040543 173.609421 148.055817 44.517406 176.034332 970.97406 END IONS BEGIN IONS TITLE=CCMSLIB00016268675 PEPMASS=606.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163563 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35) INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268675 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268675 SCANS=4775 41.038464 171.840118 43.017811 513.060974 44.050571 78.205765 55.017605 59.557892 57.033318 771.939392 57.071041 61.338387 69.033127 992.300049 69.069786 44.317841 70.028343 168.376648 71.012444 129.911804 71.048706 562.053467 77.038933 34.869343 79.054688 124.983093 83.013023 97.557907 83.049301 185.764008 84.044266 126.65831 85.028229 97.367645 87.044899 56.212521 96.042831 100.802986 97.064522 1205.517822 97.071701 74.534065 98.000687 98.983864 99.043755 672.586975 101.059769 207.760223 107.049545 95.795921 110.0597 618.551819 112.038521 196.974823 113.034462 4687.291992 115.074936 133.830109 124.0158 2477.384766 124.075729 91.884201 125.059486 5780.097656 125.069763 117.235527 126.055046 674.386047 138.055313 234.539688 141.02887 43.846367 143.07103 293.929596 145.063843 229.189209 150.056839 53.455612 151.050491 56.134098 152.010803 528.285217 153.066666 888.243958 153.09668 34.602036 155.044785 1228.017578 169.061417 188.725998 170.096237 416.524628 171.080597 152.427597 176.069977 228.980087 181.060638 2721.141602 202.062317 171.534515 219.077469 166.345169 237.08815 151.010361 250.052841 55.364956 250.062698 3698.61792 250.077515 33.675423 250.084961 17.787937 255.097427 6100.354492 256.116669 55.370571 277.079681 132.553253 296.068268 207.953766 319.048859 60.270924 352.118958 101.83403 352.131561 266.419159 END IONS BEGIN IONS TITLE=CCMSLIB00016268676 PEPMASS=628.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163563 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35) INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268676 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268676 SCANS=4776 66.031494 233.352661 69.035088 28.958595 97.063843 29.963009 112.03759 32.499718 113.035278 184.117111 125.059807 170.45459 130.002945 64.98481 135.015747 71.039291 145.997498 103.191048 148.036835 89.34301 159.01767 30.155556 168.09935 513.615662 181.058334 74.271339 202.060394 1618.368164 230.053894 252.407471 277.06897 33.294563 277.079071 1642.872314 374.100037 37.301605 374.11438 779.835327 516.172241 60.206467 628.189453 52.621349 628.205017 316.837677 END IONS BEGIN IONS TITLE=CCMSLIB00016268677 PEPMASS=604.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG 487 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1 INCHI=InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3 INCHIAUX=WQTKNBPCJKRYPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268677 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268677 SCANS=4777 65.037773 189.691193 79.041374 262.571289 82.064125 83.604584 92.049057 4289.771973 92.055687 77.908234 93.045135 156.591705 93.053192 76.784279 94.064697 1729.09375 106.052689 440.884857 107.05983 1083.361816 107.068794 77.211609 108.0438 250.242981 108.06971 33.000416 118.066452 246.213531 119.060959 62.667931 120.067955 607.188171 121.039711 840.718079 133.0401 26.234581 133.075836 128.122742 134.047302 629.096985 135.05632 35.759354 135.091522 12189.386719 135.099319 122.641243 135.861008 10.191022 136.074966 196.629669 136.087723 25.069298 136.382034 14.979348 137.092545 39.338112 145.063248 92.226013 145.069855 33.72353 145.075836 207.622025 146.064957 77.994614 147.053909 37.081394 158.071609 63.722004 159.054825 38.326454 160.061157 45.229889 161.071533 144.839951 162.092361 45.647617 175.036697 705.871216 175.044891 15.432876 175.052063 27.281557 175.059906 33.641609 212.107407 17.343609 224.083954 55.611404 225.083588 24.368114 225.092224 46.677975 227.114594 18.156754 239.069885 40.639893 239.092484 33.012997 240.079147 121.307846 265.107391 310.202484 267.87616 11.665412 268.002716 10.22671 268.074951 22.066452 268.094299 43.543095 268.107971 25321.337891 268.125366 106.672112 268.656494 21.526062 268.93573 13.334382 269.124176 153.096893 269.134644 10.67379 269.439423 23.004721 269.904907 18.663204 269.960358 10.145115 270.230011 22.089386 270.323792 11.81115 270.331543 15.122355 270.431274 13.364713 282.125671 196.319427 292.111664 82.489799 293.115845 207.572632 294.124146 170.966721 296.139252 807.0224 297.148041 58.172626 309.085022 284.989929 309.095856 41.710979 309.136353 286.585022 309.154785 12.097905 337.117432 86.643593 337.131439 351.693146 347.105896 59.174797 359.150452 189.18483 385.171204 21.427557 402.192657 3416.007324 402.222473 24.932938 403.205841 17.778355 411.168304 23.053877 484.185364 25.913231 494.159393 166.224945 495.172028 21.895964 586.189148 90.196716 586.205627 268.777039 604.193848 20.083559 604.217712 1306.006104 626.19458 13.978684 626.202942 31.14925 END IONS BEGIN IONS TITLE=CCMSLIB00016268678 PEPMASS=473.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162732 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30) INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268678 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268678 SCANS=4778 123.118179 46.073906 473.118256 30.633772 473.135162 60.229546 473.15033 29.55999 475.132202 57.511593 END IONS BEGIN IONS TITLE=CCMSLIB00016268679 PEPMASS=515.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL346538 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1 INCHI=InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31) INCHIAUX=TWOSZZZGHRJMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268679 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268679 SCANS=4779 83.084641 54.02784 97.064842 61.584988 107.087173 65.742752 123.11554 51.523609 END IONS BEGIN IONS TITLE=CCMSLIB00016268680 PEPMASS=533.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL346538 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1 INCHI=InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31) INCHIAUX=TWOSZZZGHRJMJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268680 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268680 SCANS=4780 90.091316 8796.744141 145.06572 1930.565063 156.043335 185.616043 172.075241 132.103409 173.060028 1350.346558 195.064819 702.744019 202.047745 112.415237 219.101532 2391.106934 258.111206 1046.841064 384.144592 1504.459839 533.365479 337.58667 534.349121 54.963001 END IONS BEGIN IONS TITLE=CCMSLIB00016268681 PEPMASS=527.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162911 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(F)ccc1 INCHI=InChI=1S/C30H43FN4O3/c1-4-14-35(15-5-2)30(37)28(32-29(36)25-8-6-9-26(31)23-25)22-24-10-12-27(13-11-24)38-21-7-16-34-19-17-33(3)18-20-34/h6,8-13,23,28H,4-5,7,14-22H2,1-3H3,(H,32,36) INCHIAUX=DMZIOQUUZNCOJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268681 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268681 SCANS=4781 39.028923 67.292007 41.044197 96.496254 42.040756 118.414719 43.046749 46.152042 43.059254 453.651001 44.05405 123.592865 56.052929 201.982285 58.067665 1064.986816 60.083599 1695.491699 70.06691 8660.647461 70.076141 24.850512 71.074486 500.347656 82.064774 78.105072 84.081818 1425.194214 85.077171 408.901367 86.059013 170.779663 86.097343 1369.579224 95.029488 1001.24823 96.081085 54.769066 97.076324 384.984222 98.084106 2733.435547 98.097069 2317.977051 98.105247 36.207668 99.092255 294.380646 100.111938 331.266235 101.107788 969.751953 101.12059 82.990028 102.128044 22310.53125 102.138924 100.799194 102.262268 17.687197 102.812263 10.613611 103.029686 12.215113 103.123299 32.880299 109.045067 1136.564331 109.051826 223.835083 111.091522 206.144745 113.094986 61.405594 113.107323 14798.979492 113.122108 74.931732 114.102699 95.92881 123.023911 10753.569336 123.034683 296.161469 127.123352 246.165161 139.124161 481.440094 141.138489 9178.34668 141.158813 139.52536 142.14801 202.665787 156.126862 51.938316 175.099655 63.438663 248.186172 184.702621 257.150024 76.657837 261.198944 459.143677 272.175964 844.510254 277.19046 2163.05957 298.123993 170.204178 341.169922 84.251419 342.171478 63.444 382.228821 2421.073486 398.207977 167.783218 398.223724 23752.716797 398.245422 227.239532 398.385742 23.544907 398.809052 13.485842 399.860474 18.244081 426.21875 14908.9375 426.240662 117.90448 426.251709 20.160213 426.372437 15.94498 427.533844 28.774342 427.638702 10.76922 527.338989 7172.85498 527.36322 102.435371 END IONS BEGIN IONS TITLE=CCMSLIB00016268682 PEPMASS=350.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AB-001 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 INCHI=InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3 INCHIAUX=SHWDYCMMUPPWQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268682 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268682 SCANS=4782 39.029903 130.089905 41.043945 212.426834 51.026825 151.885574 55.057575 739.256714 57.072918 152.268082 67.056129 4207.406738 69.071915 731.386597 77.039925 2560.219482 79.055351 10488.732422 79.060852 92.59021 79.067528 65.194824 79.376762 24.944931 80.065994 51.107784 81.071053 4173.376953 81.083961 50.621475 85.067123 79.850128 91.055359 1840.008057 93.070488 16522.039062 93.080978 367.166443 95.048134 163.042694 105.070778 217.916016 106.077461 48.487637 107.085541 11390.026367 107.098434 88.658455 109.064217 98.788513 133.10054 432.927734 135.086456 42.791477 135.116486 59590.914062 135.130737 512.37561 135.220535 57.129837 135.832809 16.104923 135.944916 15.65805 136.018265 37.258785 136.20787 21.236616 136.348083 28.516243 186.126389 92.500099 280.16922 141.465775 332.238586 199.350723 350.247589 20311.431641 350.260925 22.606152 350.271118 124.622902 350.329926 68.625458 351.272034 119.899155 352.397736 45.428482 END IONS BEGIN IONS TITLE=CCMSLIB00016268683 PEPMASS=367.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NSI-189 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCNc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cccn1 INCHI=InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24) INCHIAUX=DYTOQURYRYYNOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268683 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268683 SCANS=4783 39.02898 750.99115 39.032875 120.332489 41.044273 1150.969727 43.059467 2288.9375 51.026699 222.445862 53.041981 503.867798 56.052273 521.711609 57.072937 127.505203 65.040794 671.994507 66.035606 462.887512 67.043121 192.935089 68.050804 233.051483 69.071732 3514.449463 70.0672 206.098221 71.087776 195.086899 73.066353 54.954945 78.035431 7308.489746 79.032394 79.628265 80.050789 7064.318848 80.059464 167.102859 82.066177 133.23912 83.061417 292.224579 84.069199 367.916748 85.076859 884.288879 91.054794 14358.464844 91.062317 206.627838 92.037804 155.14801 92.05014 2150.859619 93.045219 5011.018066 94.029259 400.490234 94.042984 178.997726 94.05249 724.905273 96.045853 338.999084 103.030762 363.477814 104.050079 621.991882 105.044304 127.847183 106.028702 472.83374 106.064987 277.161194 107.060638 9967.268555 107.073364 153.855637 108.044518 34978.503906 108.05088 171.696457 108.070511 130.274963 109.038979 119.844017 109.07785 102.905418 110.060722 587.711975 117.045113 288.638489 119.06073 1100.462036 120.030098 63.516521 120.046494 91.709488 120.068375 109.797318 121.039818 18787.904297 121.052124 209.419998 121.076546 1682.759888 122.036171 139.090027 122.055458 131.981918 122.086197 97.938126 123.022469 69.41256 123.055351 13794.713867 123.065033 156.646225 123.071335 166.512955 123.091599 54.55397 124.052773 342.096222 125.070534 203.878113 126.073608 79.46936 131.060364 28542.849609 131.074341 298.719238 131.08226 73.19313 132.077164 189.36821 133.038559 139.457016 133.076172 593.794312 134.097778 132.382721 134.944641 56.210972 135.021103 75.13414 135.031158 151.231171 135.03688 119.671539 135.055679 128585.359375 135.069305 1773.497681 135.155487 66.087395 135.393204 143.973328 135.401138 73.924751 135.693741 53.724285 136.052628 522.416992 137.070663 534.787109 145.07605 111.533768 146.085052 81.509598 147.055664 1178.287109 148.063477 119.254417 149.070923 14422.395508 149.082336 161.479172 150.09082 71.901276 151.08757 142.459717 157.077881 236.885834 158.08374 905.3255 161.071564 72.803734 161.107803 174.181046 163.121826 424.885071 164.083008 355.287445 165.138367 140.284927 172.095367 83.341896 173.107452 4832.613281 175.120956 832.814514 176.080627 212.607056 177.13884 2047.097168 191.118439 51457.84375 191.135239 426.500488 194.138031 461.378571 217.134338 187.43454 220.145462 94.42025 225.102905 59.054012 234.159439 510.243103 255.183136 150.733337 260.176666 510.944031 275.18869 53.598427 312.205994 298.070831 313.211273 75.225258 324.208191 1020.771912 349.238159 292.973267 365.234711 71.890289 367.250031 5429.894043 367.273499 208.450409 END IONS BEGIN IONS TITLE=CCMSLIB00016268684 PEPMASS=465.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cevipabulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCCOc1cc(F)c(-c2c(NC(C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3 INCHIAUX=ZUZPCOQWSYNWLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268684 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268684 SCANS=4784 42.038651 269.814575 44.054386 5340.676758 44.062538 78.743889 56.052921 847.823975 70.066963 454.241302 72.082672 21113.623047 72.270882 18.566692 95.035942 1043.90564 143.029739 105.140968 152.030624 73.427612 156.027176 68.602188 168.025513 922.190369 180.025681 160.462875 235.041702 453.197357 261.046234 1253.18689 275.07428 288.039856 332.119202 131.567322 338.066559 398.008301 358.072052 14266.101562 358.100647 82.760033 386.104523 102.620766 394.050415 2508.873291 398.103607 1439.26062 409.138214 1687.791382 429.146271 32307.208984 429.172455 125.03894 431.319366 64.464363 434.079315 336.16098 465.121613 2930.456299 467.118103 850.242493 END IONS BEGIN IONS TITLE=CCMSLIB00016268685 PEPMASS=421.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tienoxolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1 INCHI=InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25) INCHIAUX=PHMRLCQEIQGCHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268685 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268685 SCANS=4785 41.044415 305.242645 43.022545 153.398239 53.045288 89.513542 54.036983 117.518448 56.052559 27769.3125 56.061668 174.317795 56.377228 22.996418 56.4534 17.040094 56.56805 27.142481 57.036606 1136.950317 57.072994 3791.980225 57.080288 135.702087 72.04583 1388.168701 73.067123 292.521271 74.061638 7327.879395 74.06852 121.173622 79.979324 17.478676 81.034569 431.086487 82.030296 492.075531 82.995766 132.525742 85.01178 508.509277 85.067307 184.284149 93.034737 74.807022 106.027435 237.029892 107.013237 59.909122 109.028198 353.768799 110.006287 159.709137 110.966675 83.371086 110.979858 130.866623 110.990166 59322.347656 111.002342 913.292542 111.087921 27.144621 111.748634 14.744265 112.122375 14.233368 112.985611 1424.306152 130.122269 195.977448 131.049011 31.666477 132.044434 237.672882 134.023758 522.247314 135.475037 54.999317 136.03952 48.35849 137.024429 339.150421 146.024704 38.685375 146.059875 645.266357 149.058167 51.976601 152.034409 119.331375 162.018982 588.848267 162.039368 44.294243 172.039246 198.996033 173.072617 164.640518 174.019028 410.237244 174.054626 451.107605 176.0345 43.982403 185.046402 537.280823 189.06485 218.37941 190.030472 275.607635 199.052536 77.67057 207.075317 295.113892 217.059341 37.913982 218.027542 434.788177 232.045517 156.026566 244.040771 282.234711 245.045792 125.644463 246.021835 23472.03125 246.038239 202.110397 247.215942 23.338013 247.295166 34.679276 247.905014 36.839283 248.012619 267.91037 248.020096 237.038269 258.02121 474.80481 258.057892 1033.040039 260.036163 65.61396 264.032043 2454.992188 264.044464 80.236786 271.052856 87.397835 272.036224 1414.144775 273.074707 89.034187 277.036682 102.925873 283.052795 261.592224 284.037079 157.054413 284.057983 57.488968 290.047485 4567.109863 290.060608 53.261612 290.078217 12.204062 293.068695 53.48304 301.064423 4271.076172 302.047729 1193.056885 319.063477 270.967712 319.074493 9007.716797 319.096619 48.887493 320.063629 72.848755 365.115997 1860.173584 421.177429 268.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016268686 PEPMASS=410.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=209984-68-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28) INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268686 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268686 SCANS=4786 44.054363 4883.14209 44.060806 67.166382 55.057568 159.692001 73.066513 786.208313 83.050468 43.714054 116.10704 68.214539 144.101883 1312.2948 152.062851 116.144989 172.097641 20.843615 193.086899 19.934921 194.096344 30238.15625 194.106293 74.656487 194.112686 144.933929 194.141953 22.665678 194.236572 13.774422 195.490509 12.811239 196.024185 15.497849 210.090164 168.232529 221.108063 915.948608 221.119781 79.224785 222.09166 174.649414 229.637558 18.153879 239.072845 41.218388 239.118759 4370.450684 239.13269 24.117048 239.142685 14.060367 293.132019 103.512321 END IONS BEGIN IONS TITLE=CCMSLIB00016268687 PEPMASS=439.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bmy 22089 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nnnc1C(C=CC1CC(O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1 INCHI=InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3 INCHIAUX=VIMMECPCYZXUCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268687 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268687 SCANS=4787 27.455704 11.0 43.022545 304.0 64.952576 11.0 109.044655 553.0 121.042305 108.0 123.025391 180.0 134.048492 101.0 140.749207 11.0 198.0728 116.0 201.048065 133.0 203.065613 220.0 213.079254 63.0 226.075958 67.0 228.090088 70.0 237.006561 67.0 253.063614 131.0 254.206711 12.0 267.097107 112.0 281.092773 110.0 289.123047 78.0 292.108398 74.0 295.103699 80.0 308.11264 204.0 308.122223 372.0 318.110016 81.0 319.124878 149.0 334.128174 152.0 347.137024 60.0 350.672119 29.0 351.125214 87.0 351.144043 240.484848 375.146179 70.0 379.13266 52.0 380.139465 120.0 577.330627 11.0 1024.709106 11.0 1073.609619 11.0 1281.539185 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268689 PEPMASS=353.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MB7S05DTHO [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cncc2Oc2ccc(C(F)(F)F)cc2)s1 INCHI=InChI=1S/C16H11F3N2O2S/c1-20-15(22)13-6-11-12(7-21-8-14(11)24-13)23-10-4-2-9(3-5-10)16(17,18)19/h2-8H,1H3,(H,20,22) INCHIAUX=PEOGZQMDIONZGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268689 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268689 SCANS=4789 44.984333 73.378937 57.98988 119.217384 58.031788 912.985962 63.025925 22.02478 68.981064 72.090874 77.040207 52.922714 80.049789 23.752983 81.987923 55.275372 84.003723 402.17511 90.034561 102.184464 91.042107 552.224548 94.993782 111.233742 96.005013 180.837341 97.010902 231.040192 106.995811 63.345886 108.003029 1884.714355 108.998383 63.123962 113.018845 92.228905 122.006432 502.453247 122.990799 60.273148 123.013557 1502.272827 123.02655 71.446037 123.702225 31.047262 123.997955 103.496544 124.011604 33.539211 125.007294 57.364693 127.035919 57.464649 133.02597 205.923416 134.006271 2221.924561 134.014359 80.40226 134.021851 59.086773 134.986252 35.616421 135.013702 32488.121094 135.025635 212.188354 135.029404 120.889267 135.353394 24.866743 135.833954 17.281757 136.248032 23.435406 137.009338 601.597595 145.025986 180.167709 148.021622 56.203075 149.017151 82.133446 149.030548 143.433762 150.000839 101.679688 151.008804 1609.327759 151.017273 17.141348 152.017059 295.292725 159.985703 85.729599 162.000748 1454.609863 162.008484 41.403175 163.039886 46.129864 164.040283 56.554565 177.996201 66.085396 191.027222 345.646057 192.034622 1720.138672 194.031296 62.562004 199.044113 127.264069 208.0233 44.260933 208.031311 96.311981 209.033646 90.634499 221.021149 34.123775 226.031311 177.922928 227.036438 58.453259 227.043945 58.915398 228.027802 50.053913 241.032074 42.632156 256.018646 54.040836 268.037262 84.20784 268.045349 85.466255 276.028259 241.265182 284.057983 29.764647 295.030853 37.531979 296.014526 99.052139 296.023529 33.412582 296.035461 16451.183594 296.049713 100.460098 296.05722 101.168259 296.064545 47.687057 297.049042 101.26236 298.031036 200.198669 304.028412 32.715984 322.012848 44.559891 324.035461 33.03421 325.035583 37.264626 333.045959 113.815453 333.053955 111.874214 351.041229 184.230377 351.050537 62.059792 352.647858 25.20496 352.771179 47.843849 352.790558 17.416519 352.806702 24.031647 353.007111 44.669773 353.030823 80.456238 353.056458 46188.414062 353.078156 432.001862 353.205078 23.597252 353.227692 30.341194 353.234497 18.220865 353.611023 43.261372 354.083649 31.011078 354.187286 19.103092 354.471985 29.03149 354.546661 20.049267 354.67691 32.088646 354.732147 19.531347 354.944794 18.665161 355.063507 25.386148 355.559875 17.897181 360.912292 18.118761 END IONS BEGIN IONS TITLE=CCMSLIB00016268690 PEPMASS=338.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Intrazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(Cl)cc1)n1cc(Cc2n[nH]nn2)c2ccccc21 INCHI=InChI=1S/C17H12ClN5O/c18-13-7-5-11(6-8-13)17(24)23-10-12(9-16-19-21-22-20-16)14-3-1-2-4-15(14)23/h1-8,10H,9H2,(H,19,20,21,22) INCHIAUX=ZDHHGGFQZRPUSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268690 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268690 SCANS=4790 65.040161 27.44154 75.024727 427.247925 87.001381 44.232426 93.033981 130.262894 110.999573 5423.726562 111.006561 57.368813 111.015396 14.892217 112.997086 458.273499 129.01004 667.383545 131.004608 31.699036 138.982101 36.352383 138.994232 11241.777344 139.005661 2182.443115 139.014114 42.226349 140.450027 21.922592 140.991318 975.812378 END IONS BEGIN IONS TITLE=CCMSLIB00016268693 PEPMASS=448.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL426829 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29) INCHIAUX=UZJAIYJXBYWENR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268693 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268693 SCANS=4793 43.022999 118.496834 51.026333 177.519958 53.042355 116.982712 65.040756 395.994598 67.056557 272.307953 77.040169 220.788254 91.055168 469.448273 92.05024 526.275269 93.034248 975.800171 104.053314 49.052429 107.049026 149.297211 115.054298 3476.968506 127.054153 1422.799683 128.049744 169.338287 128.061935 11956.119141 128.073715 193.948166 128.080429 50.639454 130.077774 1129.436646 131.04921 3534.826416 133.064438 55.22263 140.065964 72.942085 141.069763 9211.78418 141.087051 43.21904 142.078537 351.380646 142.993195 11.369648 143.050827 258.137451 143.085464 13011.140625 143.105148 147.218643 144.055847 351.457214 144.096878 99.11834 147.079971 57.988251 152.063141 42.817036 153.07048 1036.899048 154.06778 30.980452 155.060043 618.4375 157.064407 4165.467773 157.076202 23.900229 158.072433 4558.344238 158.093536 36.460197 160.354797 31.300955 161.059631 66.164612 161.095505 88.639969 167.073166 127.278946 168.080627 5865.099609 168.096024 132.640961 169.075348 1452.240601 170.096848 437.719391 171.080124 9474.143555 179.067993 28.980124 189.053986 94.328888 196.075974 4013.429932 199.074875 207.110001 214.086746 1676.33374 215.099243 64.435188 217.085739 34992.78125 217.103531 194.822083 217.513107 26.739294 217.522369 17.037071 217.970612 19.27022 218.111145 13.107957 218.527832 16.366035 218.913437 14.669696 END IONS BEGIN IONS TITLE=CCMSLIB00016268694 PEPMASS=470.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL426829 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29) INCHIAUX=UZJAIYJXBYWENR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268694 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268694 SCANS=4794 109.066078 51.974354 236.070358 33.226723 411.137329 29.744991 412.149628 113.76429 470.156738 1345.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016268695 PEPMASS=456.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB5UF7PNN7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC2CCCN(c3cccc(C(=O)O)c3)C2)sc(-c2ccc(Cl)cc2)n1 INCHI=InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-7-9-17(24)10-8-15)21(28)26-18-5-3-11-27(13-18)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,18H,3,5,11,13H2,1H3,(H,26,28)(H,29,30) INCHIAUX=UEIFAMIUBPSKHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268695 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268695 SCANS=4795 43.978603 131.083755 44.983887 3078.996826 55.05769 3145.867676 55.067917 59.124344 57.076679 112.972084 65.040932 1060.662354 67.056389 307.520294 70.985771 57.845181 70.996712 42358.652344 72.992622 1013.689941 77.0401 579.707886 79.05674 84.746193 82.065674 136.370605 85.009888 100.269051 91.055206 1389.958984 92.049362 69.380714 93.058228 73.845177 103.053368 120.829941 104.049408 1289.395996 106.065475 936.118958 111.026062 91.928925 115.054703 155.786789 116.0578 65.477142 117.057281 1391.931641 118.06559 2431.321777 121.028221 2877.446045 130.064911 4068.320801 130.077713 167.61673 131.086594 211.951721 132.066177 340.470947 135.044006 242.459335 138.010284 2488.658691 138.05426 167.883209 139.038864 159.558334 140.007874 424.855164 143.072861 799.090332 144.04361 704.489563 145.08876 553.377991 148.039078 9576.870117 148.052231 93.330498 149.034485 588.24884 150.054932 4679.920898 156.080093 136.159943 158.060196 548.700317 158.0961 7825.053711 161.116684 233.86322 162.054932 2277.556885 162.06665 113.350235 163.065887 379.591248 166.971176 7422.972168 166.984375 213.218201 168.968582 1654.057861 174.055191 438.088745 175.059982 121.362915 175.122864 752.626831 176.070145 7886.202148 184.077545 234.67038 186.09108 877.732117 188.106918 241.763855 189.078461 483.21051 189.110962 80.449226 201.10376 151.053268 202.086227 529.61145 202.109146 109.342682 203.118011 1529.091309 204.101746 39399.910156 204.12944 145.786789 204.845978 18.380714 204.937729 36.043156 205.600006 17.197977 207.997955 27989.564453 208.016541 73.370598 209.995071 3902.279785 210.014221 904.106262 212.009918 235.131897 230.099945 570.900879 235.007019 146.786789 235.993546 93613.796875 236.011642 1916.605957 236.126205 21.550776 236.43869 124.657318 236.448578 184.543091 237.989716 13958.675781 238.130493 12.817263 238.922333 15.309643 247.105072 188.530411 253.022232 81.0 273.104309 565.615173 277.021545 150.883209 295.102936 99.492378 317.051544 131.883209 319.066742 5481.598633 320.110443 122.053268 332.132629 250.187729 365.085815 375.942108 367.104279 723.04126 369.092499 125.378151 375.141815 376.965027 376.142456 147.789352 393.082397 1094.880859 395.098083 395.807007 397.095856 150.461899 410.108551 3034.415771 438.102905 2844.860596 440.102417 745.967346 458.111389 118.081184 END IONS BEGIN IONS TITLE=CCMSLIB00016268696 PEPMASS=422.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB-223245 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc2c(cc1)NC(CC(=O)O)C(=O)N(C)C2 INCHI=InChI=1S/C22H23N5O4/c1-26-11-14-9-13(7-8-15(14)23-18(22(26)31)10-20(28)29)21(30)27(2)12-19-24-16-5-3-4-6-17(16)25-19/h3-9,18,23H,10-12H2,1-2H3,(H,24,25)(H,28,29) INCHIAUX=PVNQAXDNDZYXIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268696 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268696 SCANS=4796 77.042603 228.755371 78.038017 101.467407 91.057159 186.944199 104.051071 1739.83728 105.03289 94.477722 105.071198 44.304279 112.039162 166.937988 117.056969 349.695557 128.049118 178.801361 130.066269 680.669312 131.06041 1706.060425 132.044678 9918.323242 132.057053 70.251755 132.752274 20.716043 133.077286 145.824951 144.046005 764.717651 144.068405 1466.514648 144.080368 127.897957 145.076111 6039.456543 145.083969 257.205139 146.062271 171.092239 146.085587 294.109344 146.694504 69.426353 150.054916 104.537384 158.060425 357.420044 158.084656 72.996635 161.070755 659.132385 162.101807 405.294067 170.084564 419.375488 173.070633 43004.109375 173.084976 565.122559 173.453064 19.398441 174.09903 80.635292 174.108215 17.92528 184.038818 133.71698 187.085999 127.348831 189.102249 215.606598 199.088028 509.066223 200.988068 68.804108 201.065399 37975.738281 201.082047 243.221115 201.096283 48.413662 201.104828 43.06081 202.12175 29.396025 202.133881 30.786745 214.06929 112.212601 215.082657 549.32605 230.041412 116.235092 233.090027 44.883797 243.006775 129.993759 243.076187 38574.839844 243.094727 94.325401 244.935699 24.116293 261.086975 63733.597656 261.105591 728.210022 261.554779 23.75757 261.565918 33.167755 262.665833 33.441483 263.088043 151.192154 END IONS BEGIN IONS TITLE=CCMSLIB00016268697 PEPMASS=417.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162949 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc2c(cc1)cnn2CCN1CCCC1 INCHI=InChI=1S/C22H23F3N4O/c23-22(24,25)18-6-3-16(4-7-18)13-21(30)27-19-8-5-17-15-26-29(20(17)14-19)12-11-28-9-1-2-10-28/h3-8,14-15H,1-2,9-13H2,(H,27,30) INCHIAUX=DWBUAGGJKWSYHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268697 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268697 SCANS=4797 39.036541 26.990173 41.050411 299.700073 44.060349 731.592957 53.046822 35.665604 54.042526 47.077148 55.062141 2205.937744 56.057171 8267.977539 68.054764 99.068237 69.075012 1253.244751 70.070518 1265.447144 79.057793 37.573856 80.054253 46.07832 81.072449 102.067802 84.083931 947.383545 84.171974 18.377577 92.052773 119.702858 96.082642 2441.524658 97.286606 12.837991 98.091415 79.899139 98.098366 43064.746094 98.109581 327.933899 98.244865 17.068106 98.55764 13.970385 98.594604 20.683289 98.718475 12.799541 98.779335 10.715401 98.798164 25.175865 98.830193 16.798967 98.869141 26.65831 98.895622 23.218714 99.007332 24.262285 99.088608 45.39957 99.180077 12.124656 99.201241 23.201447 106.066925 153.227905 107.060516 99.03186 116.051193 258.534393 120.069244 33.101135 131.059982 111.258461 132.054199 33.094784 132.068573 224.503632 132.080536 221.694168 133.050781 30.209034 133.076599 1022.942322 134.060318 50.931591 141.050812 326.258911 141.056 146.071289 143.059906 211.876389 145.063156 63.820515 158.070984 116.565895 159.041489 806.241394 159.077545 165.144928 160.086395 1546.65686 160.102707 51.787731 167.029358 71.410355 328.122162 40.597305 346.115814 2558.079834 415.176453 288.314484 416.191071 30.474386 417.104767 27.689802 417.189789 9030.164062 417.212036 114.934845 END IONS BEGIN IONS TITLE=CCMSLIB00016268698 PEPMASS=327.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1018946-38-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCc1cc2c(cc1)oc(-c1cc(OC)c(OC)cc1)c2 INCHI=InChI=1S/C20H22O4/c1-21-10-4-5-14-6-8-17-16(11-14)13-19(24-17)15-7-9-18(22-2)20(12-15)23-3/h6-9,11-13H,4-5,10H2,1-3H3 INCHIAUX=CUEPJIGXQLIOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268698 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268698 SCANS=4798 107.051285 64.649704 121.028305 169.546188 128.062271 79.909294 137.059799 59.153175 165.054398 111.550316 165.070847 224.335724 176.062134 41.263828 178.077576 168.901138 182.067963 27.328291 182.07431 119.059158 195.081299 56.835915 197.09668 175.668152 206.070145 98.593544 208.087311 94.366837 209.095428 136.097992 210.067459 96.21447 223.07428 238.305466 224.113266 28.476238 225.096924 102.488976 235.11235 103.49054 240.113815 114.064217 251.070587 97.967201 252.111252 62.737846 253.087601 159.020477 267.103485 804.995056 267.137665 493.107239 281.115326 147.649963 283.131683 98.906181 294.125305 88.68457 311.128235 58.859184 END IONS BEGIN IONS TITLE=CCMSLIB00016268699 PEPMASS=500.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163199 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OCC1OC(OC2OC(COC(=O)CCC)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C20H34O13/c1-3-5-11(21)29-7-9-13(23)15(25)17(27)19(31-9)33-20-18(28)16(26)14(24)10(32-20)8-30-12(22)6-4-2/h9-10,13-20,23-28H,3-8H2,1-2H3 INCHIAUX=RPCJMMALAWDZPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268699 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268699 SCANS=4799 43.02906 115.418312 43.065277 427.965363 61.037327 119.308868 69.037804 428.963654 71.053764 988.694397 81.036781 644.093201 85.031197 653.213684 89.062149 214.884521 97.030624 298.208099 99.046425 131.9599 109.029572 802.02887 127.040184 638.399475 215.091553 1064.371216 233.101822 248.878143 END IONS BEGIN IONS TITLE=CCMSLIB00016268700 PEPMASS=505.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163199 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)OCC1OC(OC2OC(COC(=O)CCC)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C20H34O13/c1-3-5-11(21)29-7-9-13(23)15(25)17(27)19(31-9)33-20-18(28)16(26)14(24)10(32-20)8-30-12(22)6-4-2/h9-10,13-20,23-28H,3-8H2,1-2H3 INCHIAUX=RPCJMMALAWDZPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268700 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268700 SCANS=4800 273.095123 1831.856689 505.191803 1866.96106 505.216888 21.840004 END IONS BEGIN IONS TITLE=CCMSLIB00016268702 PEPMASS=472.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=946128-88-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)Nc1nccc(Cc2c(C)c3c(cc(Oc4ncccn4)cc3)oc2=O)c1F INCHI=InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27) INCHIAUX=LMMJFBMMJUMSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268702 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268702 SCANS=4802 82.032249 35.174675 98.041405 62.578953 117.046516 39.534058 123.035858 48.537952 190.064972 66.512161 267.080353 33.902374 282.075775 47.368744 287.080139 187.008591 314.094269 129.288498 316.067169 103.051422 317.081299 651.329956 317.100922 31.376179 329.101318 57.450214 330.087311 505.869171 331.120331 36.871265 334.100159 32.398464 342.076599 17.454262 349.096985 28.052679 349.109711 265.449036 350.082886 65.193352 350.097321 109.128967 350.110046 44.437134 357.098541 3928.766602 359.114807 25.505285 377.103943 1176.171997 379.119873 798.549438 403.049866 48.193657 423.056244 647.067505 441.049103 54.121593 441.065948 910.262146 459.076263 185.230972 459.087372 59.619572 472.103271 17.490469 473.114868 45.174145 END IONS BEGIN IONS TITLE=CCMSLIB00016268703 PEPMASS=432.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=209984-68-9 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21 INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28) INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268703 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268703 SCANS=4803 261.09845 61.721706 333.139862 117.339645 360.132446 21.368063 432.189636 3069.680908 END IONS BEGIN IONS TITLE=CCMSLIB00016268704 PEPMASS=508.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GXG8RE2C2M [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1 INCHI=InChI=1S/C31H33N5O2/c1-21-18-22(2)32-28(19-21)36-16-14-35(15-17-36)26-12-10-25(11-13-26)33-31(38)30(37)29-27(20-23(3)34(29)4)24-8-6-5-7-9-24/h5-13,18-20H,14-17H2,1-4H3,(H,33,38) INCHIAUX=PZYIJRSFWXQALO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268704 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268704 SCANS=4804 42.04623 93.971672 77.042175 246.845016 79.058472 783.771118 105.07 113.523857 106.066704 3633.446045 107.075378 178.288101 108.081421 242.494858 118.067253 173.529816 119.037216 48.841267 119.073837 583.936096 121.089043 63.96479 122.08477 78.965088 122.098267 168.202301 123.09198 706.507568 124.076363 525.347656 128.063248 107.603271 129.069611 163.924622 131.073715 57.454491 131.086517 144.481522 132.080765 40.508957 133.076508 652.453796 135.092041 714.310852 141.069458 82.393852 143.085892 84.948807 145.040115 612.937195 147.089066 249.182373 149.084351 105.198143 149.096985 115.625214 149.107162 40819.140625 149.121887 257.733795 149.737152 10.715468 149.992264 10.343154 150.194397 16.913115 150.335754 29.252487 155.071701 89.60009 157.064545 45.970642 157.088486 549.42804 160.100967 171.411346 161.070145 1350.731934 161.070557 147.141876 161.107391 38.053791 170.097687 186.352081 171.105606 44.868011 172.103333 31.30621 172.111816 7648.099609 172.128235 66.218582 173.10463 68.068398 175.08696 81.57003 175.122818 3454.047852 175.137573 46.482296 176.118057 444.475769 183.068039 316.027161 187.086563 777.026794 198.091339 12930.244141 198.102676 152.066345 198.111542 133.961151 199.081802 49.919861 281.178589 473.597595 307.159241 143.151016 308.159302 106.406281 309.171265 7684.310059 309.195099 40.91864 309.206299 46.999653 386.189117 109.06691 508.271057 1622.635742 508.297333 19.445677 509.266846 252.255493 END IONS BEGIN IONS TITLE=CCMSLIB00016268705 PEPMASS=571.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Midostaurin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40) INCHIAUX=BMGQWWVMWDBQGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268705 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268705 SCANS=4805 77.042801 174.274918 105.034889 3555.14917 105.043701 40.347496 106.042717 60.791595 118.066719 270.016693 125.060661 50.07859 132.081253 35.369759 160.073822 50.387722 174.085464 16.736549 174.090683 146.946365 192.10112 678.998047 228.101532 78.026161 234.111099 112.428871 306.111694 73.045883 306.119537 31.027712 307.130859 38.726326 310.093323 51.471138 311.109497 17.699474 319.121521 36.921673 319.129639 103.728706 338.128723 85.855484 348.113434 3998.586426 349.110413 188.939346 350.126221 153.434418 351.150269 299.311157 351.164886 35.54731 352.15744 19.717134 361.122711 234.808197 362.127716 1966.448853 379.156616 42.820068 393.139008 25.028521 393.148438 194.408936 394.155609 2677.373291 394.207855 20.65019 395.187653 24.251715 404.137665 226.243851 404.144592 129.468369 436.163818 261.471497 436.172272 22.961611 483.176483 66.817337 END IONS BEGIN IONS TITLE=CCMSLIB00016268706 PEPMASS=593.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Midostaurin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40) INCHIAUX=BMGQWWVMWDBQGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268706 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268706 SCANS=4806 333.080597 56.916718 348.110687 239.0047 348.1203 86.592308 370.091553 253.447906 371.101501 261.424255 401.136627 147.278168 505.159637 47.627918 593.217285 1153.968628 END IONS BEGIN IONS TITLE=CCMSLIB00016268707 PEPMASS=463.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162737 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C)cc3)n2)CC1 INCHI=InChI=1S/C21H26N4O6S/c1-4-31-21(26)16-11-13-24(14-12-16)20-18(25(27)28)9-10-19(22-20)23(3)32(29,30)17-7-5-15(2)6-8-17/h5-10,16H,4,11-14H2,1-3H3 INCHIAUX=JCHHANWEZJOXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268707 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268707 SCANS=4807 53.046677 182.900284 69.038872 196.204422 79.033829 203.049301 80.052658 147.082001 81.037521 179.525772 81.048492 126.301384 91.056923 4030.48999 91.067009 94.662048 93.048035 439.741211 95.062439 292.017731 96.047134 153.849869 97.031189 113.141273 101.062416 182.643204 107.04924 197.556229 109.064781 307.359009 110.072067 633.432678 119.049171 217.720215 119.060524 681.503601 120.081795 159.597778 122.073067 477.956848 123.055023 94.561218 126.055702 226.250961 132.05629 144.177841 134.060959 109.602768 134.071625 474.353455 135.043686 112.639336 135.066101 258.625488 135.08989 76.214401 136.050262 233.998886 136.087173 212.784485 137.082397 900.117798 139.074188 105.771744 145.062073 146.561218 148.074829 720.987305 148.088776 205.867584 149.081909 3099.46167 150.052612 274.892456 152.070084 502.534393 155.014862 405.894165 160.088776 84.141273 161.070816 67.945709 161.082169 1120.309692 161.094742 89.301384 162.090134 2153.241455 163.062149 130.109695 163.099884 156.428802 164.068527 237.122437 164.082657 87.219391 171.079529 100.433792 174.080383 82.822159 174.088974 173.077011 175.061157 229.150131 176.08223 196.567322 186.104309 119.904152 187.093521 128.078125 188.118729 412.916351 189.110916 845.702881 190.081436 278.668152 191.128738 158.017731 199.098434 448.329803 201.076584 170.116531 201.113358 714.986145 203.094894 132.498062 204.113556 301.611633 215.09259 297.776733 217.108322 1652.39502 218.091034 85.397232 219.12471 77.214401 233.102966 332.779419 234.122559 82.667038 243.08403 123.777168 243.090683 123.473801 245.103043 1854.410889 245.116867 235.223267 246.122437 198.547363 248.139282 137.264114 250.117447 512.007751 262.106171 357.288635 262.155334 458.889191 263.150238 842.184753 264.126526 74.557343 264.136719 96.132408 271.120422 508.479767 273.134003 3762.068604 273.159241 107.789474 277.140656 451.913025 289.131287 397.632843 291.145233 2184.304443 303.092224 930.539429 307.087585 60.580055 319.087952 139.789474 335.081146 2075.629395 342.117706 50.346813 352.194092 40.762882 353.211731 107.031578 355.124878 128.826035 363.182953 107.803322 364.190857 301.711365 371.115082 131.657059 373.133362 843.18457 389.126007 570.1745 401.128662 111.429916 405.302826 95.06427 417.123016 867.139648 429.158844 1701.841553 429.190399 64.957687 445.158356 159.21489 463.165161 376.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016268708 PEPMASS=422.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DTXSID1048170 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1csc(-c2cc3c(ccc(OCc4ccccc4CC(=O)O)c3)o2)n1 INCHI=InChI=1S/C24H23NO4S/c1-24(2,3)21-14-30-23(25-21)20-11-17-10-18(8-9-19(17)29-20)28-13-16-7-5-4-6-15(16)12-22(26)27/h4-11,14H,12-13H2,1-3H3,(H,26,27) INCHIAUX=PSILZZNMGXTOOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268708 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268708 SCANS=4808 57.077045 2368.668701 67.056931 54.128796 69.073921 95.474846 77.042717 1203.650879 80.065826 272.347778 81.072014 117.44059 91.056442 1029.552856 93.062248 129.207291 93.072021 5306.470215 96.08075 245.550186 97.011986 337.404144 99.028694 619.636963 103.055191 1511.409302 104.05191 220.885071 105.03476 432.591644 107.049843 398.432343 108.081444 104.289673 112.022324 876.669067 112.034622 256.794434 113.042778 306.212891 115.056694 131.106674 121.010956 231.563309 121.065521 4081.083496 124.021164 112.271454 131.048874 809.225037 132.044724 2356.59082 138.036972 403.128326 142.06485 188.76062 144.044418 5097.01416 149.004974 322.997833 149.059967 988.593201 152.051651 143.770599 158.059738 483.637909 160.020355 734.683411 161.028519 345.223938 163.020401 168.032089 169.085526 53.261486 174.036819 1458.828247 175.045853 2029.585815 175.068039 60.939728 179.08812 84.726364 184.111649 292.537292 187.05777 75.88942 188.014877 186.287506 188.052444 158.669128 189.023483 610.60321 189.033127 159.537292 191.07756 276.860779 200.104858 160.098434 202.068375 3087.384521 204.045212 149.629654 207.080383 135.255417 212.106842 165.176926 216.082092 331.491425 217.01535 101.949699 217.087204 382.282867 218.027359 97.201218 218.093353 110.915436 230.064377 2277.458252 235.075836 582.631531 245.086609 13330.180664 247.082199 180.519073 258.057556 560.072449 273.052368 162.362091 273.082062 79974.320312 273.101562 1208.902954 273.21759 19.877277 273.561707 80.91761 273.572205 83.018219 274.638275 25.195141 274.669495 46.072418 274.946869 11.525152 275.076111 1180.721313 275.679138 45.955769 276.232147 36.072418 276.493042 54.100609 287.095551 66.418472 320.072449 86.647873 348.13855 169.22551 376.134399 465.196106 407.12085 157.762802 422.106628 107.024292 422.142792 32111.808594 422.165771 194.195145 424.135101 770.664734 424.411377 40.458805 425.578705 21.396357 END IONS BEGIN IONS TITLE=CCMSLIB00016268709 PEPMASS=431.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SNS-314 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1 INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26) INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268709 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268709 SCANS=4809 44.978687 105.878952 56.049004 64.532143 67.041435 386.530853 69.057022 72.749695 85.010422 1401.014038 87.00647 61.267456 98.006584 64.008278 100.021088 2928.875488 100.026588 19.437746 100.032326 43.59642 101.018433 94.237617 115.032784 828.095581 117.028786 49.64854 125.017776 29.282667 126.000557 115.258957 127.032135 10726.419922 128.028458 101.054703 135.00032 58.452168 136.009003 286.995392 136.014435 59.421082 141.009827 65.592598 152.027527 5999.539551 152.04364 175.856689 153.011765 2224.359619 153.023193 50.553047 154.024033 103.90834 164.027496 1906.564087 178.045273 77.796143 202.03949 46.11879 219.066696 30.331553 236.030579 152.408646 261.026154 137.520325 278.039307 35.886913 278.052643 5901.567383 278.069489 17.973186 279.043945 108.938004 280.053894 30.151764 280.062622 21.941267 304.031891 4633.423828 304.048645 42.319305 306.027557 181.846573 END IONS BEGIN IONS TITLE=CCMSLIB00016268710 PEPMASS=535.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AR-709 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4c3cc(Cl)cc4)oc2c1OC INCHI=InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33) INCHIAUX=ASSNCSVJAZEMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268710 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268710 SCANS=4810 43.02898 141.327988 44.049603 264.014008 72.044579 182.151428 80.966599 50.549805 81.044464 2283.918457 106.038948 248.247192 110.058449 45.442051 111.066727 246.617599 123.051277 107.915512 123.066154 25561.527344 123.077278 83.282043 124.06398 328.144257 162.010834 261.588715 164.026443 219.387604 190.006027 164.15358 192.001831 68.489594 192.021011 4202.270508 192.037949 42.042389 193.350418 10.531392 194.017426 458.209778 208.016754 140.882675 208.030991 42.271736 210.0121 70.612122 217.051041 29.169344 235.064087 3903.165527 236.076279 58.818111 237.060608 522.677307 285.101624 61.432899 286.10376 118.754868 286.111938 72.222618 287.103119 50.930515 294.071075 60.288197 301.129974 6728.13623 313.11969 102.554504 313.130524 571.328125 316.096863 58.584923 322.063904 126.830551 330.078125 66.355667 337.052429 109.99839 344.083984 42.921524 345.099518 764.337463 350.052948 34.081863 351.061584 13.40946 351.065552 78.500336 352.065796 22.001749 352.073853 383.248718 365.045685 132.689499 379.06073 177.014008 380.068146 8791.858398 380.093323 42.080719 381.105927 31.856115 381.5495 23.516483 425.126556 1324.615601 426.127991 77.385353 427.111908 24.412159 490.128998 262.205017 521.170776 67.731979 535.185913 3110.885742 536.213379 48.389038 537.171326 62.654583 537.207458 39.489975 END IONS BEGIN IONS TITLE=CCMSLIB00016268711 PEPMASS=385.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OT-7100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2ccnn2c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C20H24N4O4/c1-5-6-7-14-12-18(24-17(22-14)8-9-21-24)23-20(25)13-10-15(26-2)19(28-4)16(11-13)27-3/h8-12H,5-7H2,1-4H3,(H,23,25) INCHIAUX=MNHNKSHVCZIRDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268711 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268711 SCANS=4811 41.038742 148.122147 43.017712 299.163605 45.03323 645.332214 47.048103 42.594643 51.022678 295.036133 53.038342 3753.919434 53.042126 78.345627 55.01738 334.885162 55.054085 589.278931 57.034286 240.452484 57.666344 24.205172 59.012276 283.180786 59.049717 94.737076 64.02993 195.90155 65.038521 2125.283203 65.045555 146.630737 67.01712 175.942429 67.054108 1605.187988 68.0252 444.813202 69.033379 493.009705 70.038498 64.558899 71.050095 503.424225 75.043533 915.651794 77.038574 14590.9375 77.047943 159.536514 77.165726 22.648777 78.04615 1439.813965 79.053802 10843.223633 80.025597 68.722038 80.06369 75.378418 81.033264 18682.226562 81.042007 260.435486 81.069862 3951.635742 81.083244 31.216133 81.652832 11.806976 83.048279 130.355408 85.028603 293.409576 91.05439 378.278961 91.060883 98.795174 92.025543 1536.2229 94.041107 4285.17627 95.057571 25.559916 96.020576 119.358131 96.056877 11111.777344 96.067024 64.558449 99.04361 779.338562 104.025597 144.670715 105.033699 815.230591 105.043472 413.361206 106.040833 1401.499634 106.054482 104.664459 107.012428 1226.188232 107.048279 2095.766602 109.028244 2662.990479 109.064583 9057.398438 109.071854 100.3713 111.080437 2375.790527 113.05114 33.521473 113.059158 2181.124512 113.070076 102.813553 120.020988 279.39679 121.017113 88.28981 121.02787 3317.718994 121.065498 103.519531 122.036118 11287.533203 124.040787 100.637253 124.051727 17787.242188 124.067307 198.146713 127.038803 260.128387 134.035965 2158.52002 134.048523 54.93264 135.043671 524.965149 135.056305 69.956131 137.023514 7517.573242 137.032928 38.187851 137.059738 542.0354 138.067505 270.42215 139.075348 17709.691406 139.08844 207.036865 140.056076 41.899086 140.086731 39.622398 149.057892 109.098724 151.038879 4188.248047 151.985657 69.847992 152.046783 25739.310547 152.060837 294.201172 152.070206 30.304817 153.065414 32.91922 162.030701 151.441162 165.055206 133.361267 167.070358 14466.183594 167.085281 52.184975 179.033432 71.725372 180.042633 244.997833 192.111877 229.393036 194.995819 59.143456 195.01561 55.10474 195.043594 204.08252 195.065414 189998.4375 195.081909 7337.505859 195.149673 44.134975 195.470703 405.768951 195.479156 459.636108 195.848526 21.255056 195.877365 12.502979 195.9207 34.431477 196.029739 33.235794 196.049454 26.176094 196.170502 23.6294 196.191513 47.36467 196.244873 20.587019 196.276291 76.023331 196.478592 34.488857 196.501343 30.406477 196.593826 46.926777 196.646683 16.146345 196.780533 24.752172 196.85762 36.322102 197.033768 19.410713 197.136108 33.257862 197.207275 32.580574 197.636093 22.369719 197.681091 22.345442 END IONS BEGIN IONS TITLE=CCMSLIB00016268712 PEPMASS=378.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(N)=NO)cc2)C1=O INCHI=InChI=1S/C17H23N5O5/c1-2-27-14(23)7-9-19-17(25)20-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)21-26/h3-6,13,26H,2,7-10H2,1H3,(H2,18,21)(H2,19,20,25) INCHIAUX=POAMJLIPTYAAIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268712 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268712 SCANS=4812 41.038494 445.332001 55.017792 266.763489 56.049728 224.883072 70.029266 796.91687 72.044601 256.116516 78.037125 159.096649 80.050003 276.3013 82.029579 129.490723 83.03624 229.06369 90.033882 498.158356 98.023148 515.764038 102.056305 145.37674 104.05014 423.666077 115.052505 165.192093 116.050774 38.854076 116.061241 99.952324 118.029037 154.627197 118.05275 581.284241 119.035416 34.770748 121.076302 120.760635 129.058548 127.379593 130.051254 615.191833 130.064621 399.352814 131.060364 2807.158691 131.071426 135.720001 132.046097 175.646698 132.055923 94.92971 133.039093 151.447159 135.056503 250.379791 135.079865 238.327332 142.05304 145.607666 144.031906 133.122406 145.039612 228.146118 145.060333 75.878143 145.074265 131.82692 146.063614 118.916199 146.070267 1016.303345 147.055267 5126.07373 147.080368 440.687378 147.092285 175.293793 155.061142 567.280762 157.074936 321.929779 158.05748 142.664337 159.042191 91.322243 159.068481 125.05397 160.027054 450.591064 160.050262 914.652466 162.06572 744.159363 164.045853 120.36515 164.081833 40004.941406 164.097992 227.590408 165.07515 52.539471 165.283875 28.487047 172.087387 990.760437 174.074997 77.490669 175.073853 172.552765 177.051071 427.796387 184.062622 339.039886 185.068863 668.590637 190.098587 398.341064 200.077332 90.780411 200.084351 301.445404 201.066589 629.803223 207.125549 208.779358 217.10701 821.069885 218.092758 6141.583984 227.067886 917.81488 235.119202 8154.476562 235.13739 23.110695 243.086868 279.471527 261.09845 3893.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016268713 PEPMASS=454.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=133790-13-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2 INCHI=InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)28-20(23(32)27-12-21(25)30)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,30)(H,27,32)(H,28,31) INCHIAUX=PBRWGFLPYQYNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268713 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268713 SCANS=4813 55.017796 119.685425 91.054016 419.127747 93.070518 137.281937 103.053223 224.66864 107.048927 891.025574 115.055275 281.756439 117.069511 487.638489 118.062035 240.910782 119.0485 1473.872559 120.080971 163.763397 121.06472 931.068237 127.052925 106.040413 129.07048 167.386703 130.06485 671.202698 131.048584 120.782402 132.079773 867.092041 133.05188 213.27417 133.064789 2251.756348 135.063141 163.250229 136.075684 3237.903809 142.064789 1350.795532 144.080566 2691.106689 145.065353 850.855286 146.059372 2557.615234 147.043823 84.862915 148.075653 6225.561523 148.09346 57.443272 154.066574 341.847382 156.082291 93.266083 158.059753 569.41095 159.09404 127.161018 160.075455 6523.654785 162.090668 420.511719 172.075699 3355.245117 173.066879 178.701889 174.053726 184.718063 174.092072 455.342896 176.069229 87.677032 177.082703 109.265778 184.075226 215.273865 186.055634 281.86261 188.069946 667.066223 188.088638 105.54834 189.104767 214.870682 198.08046 182.282257 200.070496 2164.192627 215.081879 86.395088 217.096802 2246.628662 221.093674 53.653091 234.123199 160.72583 250.084991 65.378922 256.111786 209.580353 266.118774 176.202057 273.137115 116.209824 276.105682 109.913376 278.116516 361.855469 290.117126 653.566467 305.129089 75.516006 306.114166 96.314888 307.144409 3718.410645 308.469208 15.129003 309.127258 82.072426 317.126556 277.009003 318.113129 885.037537 323.140411 2798.001465 335.139526 15851.092773 335.162842 138.516312 351.133453 269.439209 352.165894 2234.475586 363.13269 1330.562256 364.158081 51.223377 365.139862 72.669571 374.148926 134.82312 380.16272 876.207764 392.163849 201.038574 409.187653 4289.161133 420.181427 61.0 421.1586 118.628845 436.200409 89.967979 454.208374 721.526367 END IONS BEGIN IONS TITLE=CCMSLIB00016268714 PEPMASS=476.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=133790-13-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2 INCHI=InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)28-20(23(32)27-12-21(25)30)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,30)(H,27,32)(H,28,31) INCHIAUX=PBRWGFLPYQYNGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268714 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268714 SCANS=4814 243.072708 88.8498 260.099182 257.620728 476.184113 444.160461 END IONS BEGIN IONS TITLE=CCMSLIB00016268715 PEPMASS=315.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=59943-31-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=NS(=O)(=O)c3c(ccc(Cl)c3)N2)CC1 INCHI=InChI=1S/C12H15ClN4O2S/c1-16-4-6-17(7-5-16)12-14-10-3-2-9(13)8-11(10)20(18,19)15-12/h2-3,8H,4-7H2,1H3,(H,14,15) INCHIAUX=JPZVJONKWYICFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268715 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268715 SCANS=4815 42.033638 605.655273 44.049347 420.047089 56.049435 732.241577 58.064976 3743.025146 68.048744 170.928986 69.043686 200.421967 70.065247 360.934784 81.044189 135.052017 82.06488 314.81131 83.06057 128.728729 86.9991 111.775391 90.033165 1000.461975 98.085121 126.586288 98.99971 1013.277893 99.091377 880.480225 101.106827 6210.012695 101.118637 122.030144 114.010605 1178.258911 117.058182 205.795105 118.050697 367.0578 123.994987 911.11322 126.010002 4595.774902 126.104073 303.501648 126.995316 114.336906 128.008194 166.085052 132.067993 679.759705 141.019943 114.421967 142.006088 1629.643433 142.051361 83.706856 144.055527 67.868286 151.005463 275.893494 152.012955 711.06897 153.021118 1886.878662 155.018646 100.835678 157.064255 397.832123 158.068344 553.132996 165.020004 373.542938 166.013779 257.260529 167.037292 102.736992 171.076462 83.706856 178.01561 83.353424 179.037659 75.457474 181.015823 215.189102 185.094116 456.786957 189.97464 228.222137 191.03949 160.671356 192.034012 256.367462 193.052704 98.728737 194.047318 497.435852 195.03125 61.052021 198.103745 81.391823 205.038284 89.526009 220.063126 165.326187 258.009979 13980.939453 258.026794 112.038399 284.024719 10776.804688 315.067688 2034.92334 317.062134 186.731628 END IONS BEGIN IONS TITLE=CCMSLIB00016268716 PEPMASS=512.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04634817 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1 INCHI=InChI=1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3 INCHIAUX=MCRWZBYTLVCCJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268716 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268716 SCANS=4816 39.022804 127.539169 41.039215 178.079956 43.017761 237.583771 43.054897 279.106079 55.05434 830.651672 56.049427 168.737244 65.038994 102.026115 67.054245 3691.39624 69.070297 158.390121 70.064758 1144.750854 72.079346 103.026115 79.055611 123.218163 81.069397 811.640686 82.028885 171.041382 82.064926 2943.854248 83.048737 5070.44873 83.084938 77.65126 84.080704 242.503815 85.064713 1849.511841 95.047272 64.703491 95.085632 99.042992 100.07547 5754.612305 100.092834 39.764965 107.085754 497.155487 109.002052 96.486946 109.101128 14597.866211 109.111313 121.895538 115.074654 139.619125 121.101486 287.909607 124.112831 124.459221 126.091331 1083.626831 132.101242 270.433105 138.128647 578.055908 154.122375 2043.885132 166.121506 196.597427 170.117798 71.207314 178.125137 73.356369 178.160004 480.871033 190.158676 2623.197021 206.153854 1651.152222 208.168991 5370.370117 210.149841 52.755722 218.154739 3215.498047 228.071838 155.678986 236.164383 4861.942871 240.196533 300.611481 245.100418 1309.712402 268.19046 11097.22168 480.258881 66.617516 512.286255 8779.178711 END IONS BEGIN IONS TITLE=CCMSLIB00016268718 PEPMASS=395.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imanixil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1 INCHI=InChI=1S/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24) INCHIAUX=FUSNOPLQVRUIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268718 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268718 SCANS=4818 70.029099 163.035736 94.039711 261.96228 110.071266 93.329643 122.038071 83.685959 137.045532 361.505798 148.0737 176.478867 163.098251 1200.539795 191.093018 2225.15332 234.097153 1359.58667 352.137665 2685.332031 395.144348 2517.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016268719 PEPMASS=326.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AAD-2004 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1c(O)ccc(NCCc2ccc(C(F)(F)F)cc2)c1 INCHI=InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23) INCHIAUX=UTMVACIBQLDZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268719 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268719 SCANS=4819 52.031151 100.134743 79.041298 1084.551636 83.029442 26.763357 92.048447 105.973267 103.053551 34.45401 104.061249 288.906616 107.036728 466.532684 109.050774 45.487782 120.044495 91.320778 122.059601 108.671768 127.034966 395.714325 133.031509 30.799347 133.044403 6655.466309 133.055862 140.152222 133.847336 24.407454 135.031921 1334.939941 147.040482 51.338814 148.03923 398.171265 151.035248 78.064537 153.040543 150.216843 153.050995 3566.036865 155.065567 15.429857 166.048965 145.551422 173.057404 2848.230225 280.093292 95.132317 288.082977 97.43042 290.083405 20.721977 308.089661 290.929962 326.103302 55.50972 END IONS BEGIN IONS TITLE=CCMSLIB00016268720 PEPMASS=290.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tazanolast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)C(=O)Nc1cccc(-c2n[nH]nn2)c1 INCHI=InChI=1S/C13H15N5O3/c1-2-3-7-21-13(20)12(19)14-10-6-4-5-9(8-10)11-15-17-18-16-11/h4-6,8H,2-3,7H2,1H3,(H,14,19)(H,15,16,17,18) INCHIAUX=XQTARQNQIVVBRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268720 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268720 SCANS=4820 39.023525 127.360886 41.037998 152.049545 57.069965 153.847778 63.023182 235.410477 65.038345 1097.184448 80.048393 149.058929 90.033379 2147.934082 90.040016 60.499535 92.049568 1931.538818 93.034088 193.798141 102.033981 160.249756 105.044739 38.287846 117.043823 645.213379 118.028 114.319077 119.060371 715.232483 120.043869 253.95871 129.044586 312.538849 132.054611 150.453049 134.071198 97.37365 135.056015 108.92482 145.039459 6471.521973 146.034348 158.196671 147.055115 1375.966187 160.0504 311.660797 162.067337 154.354065 191.044418 104.839783 247.104263 147.103027 END IONS BEGIN IONS TITLE=CCMSLIB00016268721 PEPMASS=452.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL66080 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc2c(cc1)OCC1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC21 INCHI=InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33) INCHIAUX=QQJHRQZZCNYDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268721 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268721 SCANS=4821 55.054081 158.002579 70.065704 92.433174 84.080292 293.092438 96.080345 328.58255 98.058365 54.461685 103.053551 54.492615 110.097176 54.868053 111.105202 35.883663 111.110458 43.2117 129.071106 35.318344 151.053864 200.497772 152.062027 1123.541992 152.072159 42.369667 153.069519 6260.455078 153.084503 47.335003 154.082581 56.116653 155.084671 73.700935 171.08075 151.844971 179.063141 43.812534 181.051392 63.980934 181.064835 24792.550781 181.077789 510.561127 181.090576 24.415216 181.94455 13.093662 181.970795 24.927525 182.037079 13.76758 182.051163 45.807526 182.54425 18.942907 183.236313 16.030483 198.092834 79.887947 199.094315 40.953384 213.105194 61.18541 252.138641 2744.622314 252.151184 43.937691 255.149368 2394.380371 255.164948 64.481094 452.233551 1036.525757 END IONS BEGIN IONS TITLE=CCMSLIB00016268722 PEPMASS=530.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aurora B inhibitor 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(OC3CCN(C(=O)c4c(F)ccc(Cl)c4)C3)n2)n[nH]1 INCHI=InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33) INCHIAUX=SLUHYAXFRJQTGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268722 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268722 SCANS=4822 67.028854 38.863297 67.053764 125.772758 68.049149 40.89864 77.03862 40.272179 79.053726 341.010468 80.047256 30.550064 81.056694 162.805145 82.051521 60.109562 85.042885 19.866442 91.051956 13.719018 92.049744 29.783606 94.066017 44.480774 95.061661 38.105045 96.08049 1017.089539 96.091812 19.477703 98.070839 221.835739 116.086555 737.554932 116.092186 38.572433 116.09726 22.422321 118.063965 58.243961 122.070534 139.498306 123.022774 25.985043 123.065582 73.834068 124.050064 102.925125 128.989792 53.594223 134.070801 65.155899 135.087769 24.04211 135.092041 28.764076 135.098297 28.401367 140.087784 21.909647 141.086563 48.033176 147.066498 1095.930176 147.078568 23.624714 148.049225 15.511365 148.07312 28.812008 156.985031 2372.156494 156.995636 51.291454 158.982147 438.278473 162.105453 37.782177 163.059021 39.148304 164.092438 55.037292 165.075409 26.267099 176.09433 44.878742 182.109131 20.227612 190.072205 1273.454712 190.084488 37.66766 191.069046 18.266375 207.101288 12.378565 208.084839 10.483045 219.098511 90.111267 225.109512 15.431202 226.043396 132.528336 242.135178 25.622906 242.141098 200.65834 245.121414 14.012454 256.11972 35.646587 262.13916 105.029709 262.146179 839.912903 268.119171 20.480762 285.144501 322.735931 285.15033 141.017044 286.143555 27.665979 288.125214 504.529846 288.204132 12.296474 305.100464 26.861099 305.12735 38.553627 305.139526 39.256252 305.152527 10698.830078 305.163879 21.038422 305.16983 21.858702 305.183929 34.142239 306.125244 10.313554 306.13559 20.171097 306.165894 64.612328 306.173218 63.463718 306.180634 20.745831 307.083832 10.463382 307.143005 17.16526 307.155609 42.816647 307.240631 15.192357 346.052582 15.571167 461.135986 33.241089 530.188232 288.068512 END IONS BEGIN IONS TITLE=CCMSLIB00016268723 PEPMASS=471.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bazedoxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2c1cc(O)cc2 INCHI=InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3 INCHIAUX=UCJGJABZCDBEDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268723 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268723 SCANS=4823 41.040215 231.8741 44.049881 1909.595337 53.03878 52.554996 55.054363 7580.222168 55.06041 70.749748 55.76297 21.67437 56.049641 3649.851318 57.052204 31.222536 57.057289 5293.053711 58.048977 46.005043 58.518982 13.990328 67.054367 113.505898 68.062576 101.388161 69.07029 234.91481 70.064896 13150.568359 70.071358 239.989243 72.080849 5274.888184 72.087975 51.079369 81.069649 189.228668 83.08522 903.200745 84.080986 3128.477539 84.090172 132.606079 89.039383 102.267502 91.053108 97.082146 98.096474 4162.487793 98.101402 81.05307 98.10775 70.625168 99.096916 106.93367 99.104225 8322.676758 99.117661 138.526596 100.111908 368.112488 105.06916 124.323997 107.048538 1615.780518 107.057671 91.149788 109.104462 72.994179 112.111847 596.084595 126.081108 20.484455 126.112663 34.354198 126.127762 32844.871094 126.133827 60.182545 126.139954 234.202606 126.146919 29.193113 126.153419 43.542583 126.954239 14.289375 127.021057 23.175879 127.191322 12.920476 133.065475 1392.37854 146.059219 167.083191 162.091248 220.158157 218.154312 68.748245 220.076645 88.549698 232.168854 612.241089 237.078278 154.340546 238.086136 597.554382 239.094482 2147.406006 239.988495 45.841793 240.107864 117.130524 252.092834 97.01358 252.102066 1948.356201 266.119629 152.619553 328.131775 89.711472 345.134918 1132.531982 346.128082 55.179787 357.137512 85.17334 365.217926 227.733398 471.264435 30150.138672 471.289703 246.275925 471.301147 15.637087 472.22699 91.79998 472.314789 22.378595 472.433258 24.06661 472.590424 29.749683 472.629181 10.795785 472.89267 22.604218 473.062012 13.55137 475.230255 15.007355 END IONS BEGIN IONS TITLE=CCMSLIB00016268724 PEPMASS=569.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linerixibat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34) INCHIAUX=CZGVOBIGEBDYTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268724 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268724 SCANS=4824 80.694275 11.0 107.08596 128.0 109.025505 45.0 113.023582 104.0 181.096924 59.0 199.040115 11.0 224.124924 97.0 250.017105 11.0 264.140503 90.0 325.075439 234.0 362.095764 96.0 382.408844 12.0 439.187256 32.0 439.203461 481.0 440.195038 94.0 456.106476 259.0 457.111847 376.769714 465.218201 192.093018 492.190033 176.0 569.229065 332.778625 569.252686 66.0 570.797607 11.0 571.232971 111.0 574.744446 13.0 629.254333 87.0 902.34082 11.0 979.976318 11.0 1077.907715 20.0 1082.739624 11.0 1142.75415 11.0 1275.636963 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268725 PEPMASS=547.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linerixibat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1 INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34) INCHIAUX=CZGVOBIGEBDYTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268725 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268725 SCANS=4825 39.022915 45.386654 41.039143 52.310791 44.049412 60.405632 46.028454 27.767067 55.054745 83.995392 58.065262 497.975494 67.054085 29.487059 69.032959 42.22641 69.069641 913.574768 77.038567 442.889038 79.053772 34.655628 80.047592 32.538883 85.027969 196.412369 86.09771 36.256336 91.053925 904.007935 93.069542 667.327881 94.065132 57.290993 104.049316 970.955688 105.033257 5226.347168 105.044502 37.926853 105.056984 53.562546 109.010277 36.037518 111.116364 30.826668 113.022308 101.181602 114.127274 553.765747 115.053215 280.485657 116.049126 871.08844 116.057388 48.830124 118.065102 140.692184 121.064697 54.07122 123.025398 136.047653 128.14296 1696.264893 128.160355 43.921947 129.06926 282.771362 141.068893 164.72554 146.061096 189.730728 149.082809 26.32596 152.061234 63.541451 153.068604 79.862495 154.064774 58.765671 154.076202 104.699692 155.072296 60.398499 155.088531 43.566517 156.07962 149.769669 160.060242 45.017097 165.068771 98.818443 166.074371 31.454004 167.072968 1121.660522 167.085892 199.279633 169.031464 53.918289 169.100677 231.92659 176.060562 36.546947 177.069992 209.77269 179.017426 27.994984 179.085327 1306.130005 179.103821 47.139332 180.092163 121.89843 181.088898 723.200378 182.094955 88.971298 182.099945 35.897079 192.080261 161.177277 193.06636 53.943024 193.08847 4656.79834 193.101883 32.589382 194.068619 28.42485 194.0896 62.151787 194.49852 35.296799 195.079971 32.413124 195.120544 31.702131 196.112259 7812.422363 196.122192 41.777596 196.128021 61.126766 197.041306 205.141815 197.095566 74.367844 198.101028 87.45755 199.042023 184.537827 199.057053 41.885422 206.072098 28.495895 206.094772 87.848488 207.078461 120.167519 208.088104 1360.569336 209.083832 1592.083496 209.095795 320.778748 212.037415 122.410172 223.100693 139.330872 223.377838 27.796043 224.106964 19873.589844 224.124924 50.622704 225.060394 28.198318 225.121964 34.386253 226.070175 99.460472 226.122513 53.37854 227.048721 36.173023 228.061142 44.484921 240.04982 39.81778 241.054428 40.553211 242.063812 34.187565 243.046875 124.328659 243.053848 32.586304 245.06282 144.667313 254.063263 128.828308 255.07077 800.713623 256.062988 65.911797 257.049194 29.272539 257.061188 31.631899 270.058807 166.013168 272.039093 48.148499 272.049652 850.236694 272.074066 1202.727661 272.083191 102.64032 273.057465 1169.77356 273.069275 30.626705 274.04895 49.728897 277.078918 57.444805 277.088226 70.59771 278.087708 57.271042 287.07016 28.233353 288.070007 73.183456 302.085815 75.167274 303.093231 1792.674805 304.117401 27.167753 305.091919 43.376915 316.099487 72.058319 324.124268 30.184429 330.115082 141.833527 336.232086 170.626587 336.236176 31.483086 354.134125 40.117802 356.091644 83.489861 369.179413 26.595114 370.18399 105.195831 374.104034 397.68457 382.184113 422.126526 383.167725 520.756775 383.18631 27.196939 400.19339 2439.10083 416.116943 117.620354 420.110443 201.215683 434.126068 1645.985229 END IONS BEGIN IONS TITLE=CCMSLIB00016268726 PEPMASS=480.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCIO-323 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc2c(C(=O)C(=O)N(C)C)cn(C)c2c1 INCHI=InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3 INCHIAUX=JBNWDYGOTHQHOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268726 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268726 SCANS=4826 72.044327 7143.344238 81.069839 51.468796 82.064102 301.220703 98.095306 68.207672 102.046127 142.923477 109.044975 2455.718506 109.059944 85.291695 117.058701 222.597427 118.0625 38.131031 119.047775 192.081146 129.059586 318.209717 130.072906 77.634071 132.080902 56.418114 135.060287 364.319305 145.053802 394.035522 147.061142 74.805695 156.045059 93.669563 157.052063 786.190552 160.075943 151.463165 162.068497 72.883888 173.046753 2681.709229 173.082916 136.529572 174.087311 147.662292 175.093338 92.21418 177.070587 74.328011 177.106186 82.333275 186.055969 1685.033081 189.076218 281.204987 192.118881 188.321091 200.034714 422.740082 216.065186 298.3573 220.113251 119.710968 259.108551 276.97699 282.087402 57.947277 287.102325 5539.978027 287.125793 37.074825 395.213379 762.328369 407.155396 134.637207 407.177063 56289.898438 407.200226 849.763428 408.159027 32.842419 408.22049 37.915546 408.324219 10.412021 408.364807 15.076835 408.488617 21.161341 408.511688 23.664015 408.547302 37.741928 408.686218 28.003567 408.954437 20.716572 409.404175 16.42083 452.234619 167.102707 480.229401 685.639282 END IONS BEGIN IONS TITLE=CCMSLIB00016268727 PEPMASS=466.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-85958 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1 INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30) INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268727 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268727 SCANS=4827 44.979504 1146.098999 77.037697 557.690979 79.054306 779.312622 81.034424 77.618271 89.037964 410.085419 91.053802 1641.693237 93.034927 105.845757 94.040047 40.782124 103.05394 179.582092 106.036659 107.503731 107.048836 952.302124 110.035149 235.078964 112.056572 88.393784 115.054123 419.638672 117.069366 1156.752686 118.041313 398.35614 119.049377 1535.781494 122.039864 733.170349 123.043915 1170.791382 123.051353 118.629181 125.996002 47.295353 127.000671 383.411377 127.054214 49.953079 128.06218 166.076447 129.069595 703.771179 131.049637 332.13147 133.028305 209.998734 133.060745 61.567844 134.042557 84.452866 135.043396 13251.266602 135.055252 115.680313 137.023087 928.047607 138.031143 1886.803589 139.00145 96.898682 142.010406 147.484268 142.040604 317.679993 143.048965 990.177002 145.064774 559.553406 146.036102 295.569031 147.04361 6815.171875 147.059738 158.25531 153.070297 75.718399 154.012634 1724.229248 155.049637 165.867462 159.044357 568.461487 160.051758 764.073975 161.060837 304.044952 163.077881 76.331764 164.045609 44.238117 165.068802 169.559265 166.0121 23063.904297 166.03093 112.751732 166.627396 37.419037 167.010315 154.036942 167.019485 23880.984375 167.03569 55.312973 168.007736 520.612122 171.043671 75.496979 173.060089 2080.553223 178.075424 143.112122 180.027405 84.185913 181.06456 67.580368 181.100937 158.852188 189.069519 127.173492 191.08847 115.842957 192.025726 90.72226 193.063599 101.16024 194.075256 145.928085 197.060547 160.648911 207.081558 131.550079 209.09552 239.87439 211.075821 133.003967 219.080994 177.466034 221.063751 72.53817 221.097351 73.361351 234.067261 190.003113 235.075623 882.786621 236.071243 69.760666 236.082153 1106.474365 245.05983 58.897266 249.089737 652.357178 253.048523 81.57888 253.087006 484.828278 254.043457 222.095566 256.021271 70.794487 259.075073 229.189026 260.053741 578.368347 262.092621 54.826561 262.103943 68.574043 263.069397 2579.945312 270.036804 241.462097 274.034027 140.516006 276.048187 183.36731 276.053955 71.625084 277.086212 840.235168 280.061615 50.122993 281.080719 3167.897705 282.04245 77.847778 282.087952 4286.013184 285.022125 80.505707 285.03479 32.915325 285.043335 58.897636 286.032745 317.807587 288.047913 5164.557129 294.038727 85.174263 295.046417 164.74469 295.097534 966.858154 298.030487 186.743408 299.090271 233.254059 300.046692 1077.455933 300.099457 1652.643799 301.055664 2319.988525 302.02655 145.199539 311.041412 1122.229858 312.048767 4348.138184 313.055939 5216.246094 314.043182 45.222294 368.118835 72.066757 374.099854 166.849579 376.083221 39.140518 386.065125 93.624817 400.081665 220.580429 402.096344 2328.96875 412.082153 252.875717 420.070465 178.271454 420.108032 277.01178 430.091187 9818.967773 432.083618 78.913918 448.100769 8436.165039 448.12146 131.432419 450.096252 150.487778 466.117737 83.842743 END IONS BEGIN IONS TITLE=CCMSLIB00016268728 PEPMASS=452.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cenisertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N2CCN(C)CC2)ccc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)c1 INCHI=InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30) INCHIAUX=KSOVGRCOLZZTPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268728 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268728 SCANS=4828 42.033127 105.082214 56.048553 45.22065 58.063259 41.432377 70.065117 749.633179 369.183289 2058.824219 386.211548 502.638519 END IONS BEGIN IONS TITLE=CCMSLIB00016268729 PEPMASS=460.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL425690 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2 INCHI=InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34) INCHIAUX=WQUZPRFCWILZJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268729 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268729 SCANS=4829 49.007412 41.199184 78.03392 70.271606 92.048912 146.052658 94.065239 32.190605 103.054169 29.096918 104.049484 398.604218 118.062347 37.928265 120.042946 36.963921 121.07592 20.877514 129.043488 229.462723 130.026825 34.214199 130.064865 120.844559 143.060089 24.814621 146.069031 62.544834 147.055054 65.168472 155.059753 30.401625 156.055145 115.425262 158.059494 196.171188 170.071198 45.505043 173.081329 102.631432 184.062622 12.614002 185.064453 34.128067 194.070618 45.656776 210.068558 21.342823 234.085403 32.286083 245.08165 28.06769 245.09198 35.014702 260.069427 11.586326 260.106384 169.468414 276.100311 130.263 285.116241 14.353292 288.094208 11.2932 288.100922 693.783691 297.105713 31.263613 297.111847 251.392654 313.113586 35.314163 314.112793 51.230358 340.097809 26.443636 340.119354 11754.740234 340.14209 83.849113 340.149872 19.279144 340.163879 23.244198 341.11615 110.228836 341.140717 46.52562 342.134827 32.811672 443.145172 15.612113 443.153412 45.636627 444.157898 25.608641 460.174561 63.787437 460.179443 18.795034 END IONS BEGIN IONS TITLE=CCMSLIB00016268730 PEPMASS=604.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SSR126768A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1 INCHI=InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3 INCHIAUX=UENRBNCNIZQNTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268730 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268730 SCANS=4830 77.037979 65.336746 78.046211 18.978151 91.053726 688.059875 92.048935 526.463745 93.06926 79.617958 94.064682 1671.133667 105.04583 45.716167 107.059212 32.200363 119.049828 142.790802 121.064552 6241.805664 121.078018 55.659748 135.092209 188.066528 139.074951 779.401733 149.070541 228.788284 151.075104 31604.798828 151.083405 95.104874 151.090912 258.5354 151.099014 29.25593 151.432343 10.328606 151.439545 14.745213 151.779953 10.59793 151.802444 23.042253 151.816483 13.204741 151.99408 15.232435 152.116089 13.718012 152.266495 11.270894 152.322189 11.541413 152.630112 24.466396 164.024734 254.791946 204.080338 58.929626 238.044601 80.67585 239.040665 47.430428 239.049469 54.533321 266.035522 141.371628 304.0112 131.536499 332.020569 450.165314 334.008728 21.429623 334.019592 75.599831 345.058228 61.958214 347.055206 68.452347 373.051819 146.740158 375.046844 81.909874 402.135193 361.871033 402.158905 38.732754 436.098358 60.396702 438.113861 1425.578613 439.118988 248.281387 440.105835 31.503736 440.112427 1070.745361 466.107635 3088.739014 466.129303 121.026688 467.124573 98.351151 468.10498 1957.020264 END IONS BEGIN IONS TITLE=CCMSLIB00016268731 PEPMASS=554.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dusquetide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C)C(N)=O)C(C)C INCHI=InChI=1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30) INCHIAUX=ZUJBBVJXXYRPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268731 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268731 SCANS=4831 44.049698 61.659832 55.054291 287.811493 60.0555 662.129639 70.064629 11058.163086 70.072121 109.784103 70.88575 31.579306 71.048882 372.916534 72.080292 1550.948364 86.095825 1453.314941 86.101562 59.854374 88.075005 388.564331 97.076561 193.901184 98.060028 859.420715 112.086586 4822.443359 112.096214 130.827133 115.086098 1074.865967 125.104935 59.993763 129.1138 112.450439 138.127426 299.69101 140.081558 1141.31311 141.102051 962.93634 141.111954 98.856087 157.108109 2032.69812 158.10257 50.054134 166.122879 118.078598 168.113861 96.956665 169.096848 1240.587524 169.134399 113.208 177.134506 76.244041 181.150406 64.958565 182.163559 159.790421 183.149551 1525.675415 186.123383 3526.111328 186.135635 93.383438 195.149765 70.742889 197.129578 194.966324 209.143036 69.139832 210.158463 142.976639 211.137726 98.896553 211.145752 735.261047 225.170898 3633.193115 226.168777 102.485779 226.495682 38.554031 236.138046 51.649197 242.197403 877.896484 253.166428 2072.238525 253.18251 110.188728 269.207886 222.301208 270.192505 603.173767 282.217407 288.806824 285.192322 392.606781 293.187103 123.533333 307.216248 149.908157 310.213074 242.589249 324.23938 994.50177 325.236908 68.241196 327.24234 144.17099 341.204163 65.46563 341.266571 1821.750977 352.235016 1097.687622 352.249603 71.628708 369.261353 962.512207 449.284821 141.863281 466.317596 63.038696 492.331177 352.665314 494.334442 53.052326 495.33017 63.955402 509.352844 205.005524 520.314941 153.712784 537.351196 2311.354492 538.32312 39.966206 554.358398 205.405548 554.378052 13907.039062 554.402344 104.37719 556.501343 25.662157 END IONS BEGIN IONS TITLE=CCMSLIB00016268732 PEPMASS=515.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Picroside I [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1ccccc1)OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2 INCHIAUX=XZGPUOQGERGURE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268732 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268732 SCANS=4832 315.078949 77.762909 315.086304 96.458427 333.095215 1815.779663 333.11377 48.869888 333.952057 21.358879 402.123871 28.101887 515.151184 3587.840088 516.150391 279.928955 END IONS BEGIN IONS TITLE=CCMSLIB00016268733 PEPMASS=475.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Picroside I [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1ccccc1)OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2 INCHIAUX=XZGPUOQGERGURE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268733 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268733 SCANS=4833 91.052437 79.307259 97.027252 157.733948 103.054291 243.105164 123.045364 63.085499 131.048859 1156.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016268734 PEPMASS=371.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YKP-1447 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)OC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1 INCHI=InChI=1S/C21H23FN2O3/c22-18-8-6-16(7-9-18)20(25)17-10-12-24(13-11-17)14-19(27-21(23)26)15-4-2-1-3-5-15/h1-9,17,19H,10-14H2,(H2,23,26) INCHIAUX=FRKHSTMEWWIUQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268734 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268734 SCANS=4834 39.021698 182.140518 42.032829 91.956566 43.017727 74.314423 55.017273 965.393127 56.047802 62.295624 57.032555 194.425934 65.03701 140.876663 67.053696 97.607246 68.048599 326.892975 69.032997 196.759918 69.069145 284.298492 75.022301 121.996696 77.038315 244.590408 79.053375 589.269226 91.053345 3707.553467 95.028725 2141.87085 95.033226 116.970695 95.040253 82.381142 95.048836 44.587791 96.080116 566.993713 96.086014 92.612801 97.044266 45.923702 102.046417 132.838608 103.053932 1245.07666 105.069809 3860.17749 105.079697 133.207062 106.065178 167.879929 109.044403 3663.074219 109.053268 129.557602 109.088081 71.125633 110.097618 90.26757 113.037544 131.162979 115.053635 963.91095 117.069183 517.081055 118.064224 543.970581 120.080666 518.362915 121.045311 384.987671 121.065483 208.194687 123.016426 112.898438 123.023766 27767.080078 123.036064 1418.394653 123.059761 280.561737 127.054024 180.992249 128.048264 59.018253 128.064896 152.968719 129.069885 423.142212 130.064407 1281.36084 131.084839 105.264351 132.080521 728.697815 133.045883 101.012581 134.050934 247.099915 135.059998 2081.282715 141.069016 256.033173 144.080627 896.685791 145.044647 78.318077 146.051102 731.164185 146.096542 588.029053 149.03891 307.073914 149.07576 653.846252 153.069901 122.360695 155.085724 51.058537 158.096466 346.15863 161.07692 333.791534 162.045883 94.681488 163.055893 666.790161 163.091339 460.550629 165.070694 305.92395 170.095184 94.325401 172.111526 717.838867 173.076126 322.053955 176.05957 53.713383 177.070343 1145.599121 182.095642 1181.930176 185.119003 107.394981 186.129562 347.721405 188.086655 253.880981 191.086761 2744.811523 206.095886 170.846558 207.097961 61.005672 240.093277 89.496658 267.120148 196.425613 290.137146 136.912811 292.150269 1770.447754 308.143951 510.596252 309.871765 35.294983 310.160553 45320.242188 310.182465 255.062271 311.398956 61.47551 312.007629 20.946323 312.064209 37.472275 314.697174 18.574484 END IONS BEGIN IONS TITLE=CCMSLIB00016268735 PEPMASS=460.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opc-14117 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1 INCHI=InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30) INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268735 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268735 SCANS=4835 211.114273 49.316994 272.13736 37.414726 460.257477 762.641724 END IONS BEGIN IONS TITLE=CCMSLIB00016268736 PEPMASS=438.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opc-14117 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1 INCHI=InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30) INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268736 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268736 SCANS=4836 41.03928 52.704193 43.017456 842.368958 43.054134 51.604126 43.362171 14.166935 55.053383 256.780029 57.032158 25.953218 65.036964 12.281918 67.053642 482.339813 69.032967 507.11319 69.069115 174.92662 70.064339 171.544174 77.038269 110.215279 79.053085 81.163231 82.073532 53.92025 83.048752 250.453049 91.054337 219.286743 93.069313 156.115463 95.049171 67.797264 105.069313 465.851105 107.05265 51.233067 107.084892 170.253815 109.0662 48.002079 115.053085 72.674255 117.070808 32.432384 119.077797 65.519569 119.08493 4756.910645 119.093239 99.229362 119.105225 16.065468 121.063896 452.257996 121.100662 96.365082 123.079582 65.790497 128.063873 70.30761 129.068451 277.919952 131.080124 20.027615 131.085403 280.450623 132.056747 185.45285 132.090942 69.416199 133.064575 210.875977 133.101303 792.263611 133.111542 46.087494 134.059494 24.507252 135.080383 3278.682373 135.089218 23.734381 141.069916 73.349075 143.084915 199.058228 144.063736 34.831814 144.092804 38.237232 145.064209 482.506042 145.100967 268.547272 146.073975 230.184296 146.110153 83.185249 147.080093 3525.799561 147.097061 86.35743 147.117126 591.13739 149.096786 99.099136 156.092377 541.109741 159.079575 2507.075928 159.092697 49.420006 159.117188 168.302521 160.097672 77.44902 161.095825 2432.982422 161.115509 36.035484 161.132584 1700.869507 162.092392 66.471733 171.116608 733.739624 172.089584 54.991329 173.094818 207.766922 174.103683 9506.322266 174.112076 22.61924 174.116882 70.713341 174.876404 10.674603 175.0298 12.220292 187.112076 128.219238 188.96286 17.556837 189.040451 28.647863 189.048935 26.416643 189.056198 28.731249 189.108093 140.095428 189.11232 27.701298 189.127457 62317.902344 189.143951 573.545288 189.328766 11.508939 189.525574 19.289474 189.535629 20.836065 189.606018 14.61931 189.625473 21.3585 189.816879 19.477779 189.855789 24.455381 189.929214 20.213224 189.969864 20.849466 190.014984 11.630609 190.06958 10.868036 190.110382 85.67421 190.123047 99.826782 190.1418 72.244858 190.185532 10.218102 190.221008 10.524087 190.247604 16.336613 190.268463 13.36464 190.296478 19.151922 190.315384 24.290152 190.337082 17.768393 190.352341 23.480091 190.371994 11.642604 190.515213 16.481188 190.531418 14.3489 190.588455 15.09714 190.646545 27.138863 190.975662 22.108429 191.998398 12.913837 205.133881 490.595764 250.155594 299.86441 251.157578 66.963852 END IONS BEGIN IONS TITLE=CCMSLIB00016268737 PEPMASS=532.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cobimetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268737 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268737 SCANS=4837 42.033825 95.067604 44.049057 64.38295 55.054123 484.103363 56.048817 1301.435547 57.033119 104.215271 67.053871 571.039917 68.049232 114.846123 70.064629 321.969788 77.037865 181.780075 79.053406 203.478943 81.069122 125.095238 81.076248 66.973419 82.06485 516.570679 83.984573 60.222458 84.038719 19.710361 84.069977 60.001804 84.080437 26306.978516 84.088753 50.686237 84.092026 168.172668 84.605713 13.035131 85.064842 104.972282 85.076752 105.219185 86.059303 50.722015 93.069031 374.444733 94.064316 247.926437 95.048141 57.552475 95.085747 714.054932 96.080666 716.24292 96.088638 131.534332 98.060333 39.209282 98.096375 542.613403 105.070015 196.99231 107.072212 62.255806 108.081207 159.755295 110.088989 26.694012 110.096245 2313.46167 110.106331 52.142956 111.082542 143.935745 112.110245 421.923248 114.092476 83.573875 120.081383 118.741516 121.091896 67.473129 122.095901 3633.332275 122.108139 119.297646 123.08065 103.640579 124.07547 86.703873 126.090591 486.577515 127.125252 125.294884 128.106506 478.402344 137.107758 187.293839 138.095383 100.31675 139.098892 89.216431 139.122879 1623.496826 140.106964 2389.950439 157.133774 2224.625732 157.157639 48.625187 158.117691 115.836952 183.111801 43.717457 201.041595 42.628681 221.044571 118.570724 229.03038 61.733498 232.057709 61.98035 248.517181 71.486427 248.82103 16.92931 249.039688 25133.005859 249.053177 20.339891 249.05983 90.352669 250.058029 57.170921 250.185699 24.717531 250.246567 11.13781 250.686279 20.778976 250.832718 17.172058 251.449982 16.824009 254.1185 13.139297 266.066833 136.252686 277.058777 77.319313 278.065613 45.869228 348.145508 26.658955 359.948334 46.153763 375.944031 3133.746582 375.966095 18.856907 376.962067 34.145721 388.158386 44.575806 405.167603 76.832596 484.049072 288.053192 496.049805 67.492622 514.060425 1155.662964 514.093689 18.341747 515.04364 60.712021 515.053467 16.734013 532.071411 1960.064209 532.087646 72.994781 533.067566 100.464432 END IONS BEGIN IONS TITLE=CCMSLIB00016268738 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aloxistatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21) INCHIAUX=SRVFFFJZQVENJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268738 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268738 SCANS=4838 39.022419 294.349457 41.038116 740.612122 43.017403 406.285461 43.053684 1220.727173 44.048779 484.698029 55.01688 600.56665 55.053368 160.067841 56.012535 88.923447 56.048805 139.637283 57.032032 88.21534 57.069317 131.153992 61.028202 175.310028 68.996544 376.775024 69.069328 902.479858 70.027748 295.113403 71.012222 2533.065918 71.018379 28.877527 71.085052 1481.96167 72.043343 148.021667 83.048065 63.131519 84.0439 128.586105 84.080833 218.404068 85.063759 70.580086 86.022392 306.700012 86.095871 1893.443115 87.008018 371.90036 87.042671 66.951981 88.039398 145.570282 88.111641 2448.588379 88.122604 55.883148 89.022598 2291.621338 99.007095 121.66745 101.021667 92.81678 108.080559 41.766106 112.038986 265.880951 112.074211 95.313026 115.002495 286.596222 115.037949 89.696426 117.054558 622.280518 122.022522 169.204941 126.018066 112.253143 126.089211 138.667557 129.055664 113.895676 140.033173 166.691742 142.118866 83.440155 143.033493 68.972336 154.085907 60.754387 160.061188 45.129894 164.071075 61.669991 168.064453 86.655319 172.057968 30.128107 182.080505 77.483765 182.117508 21.976717 183.184021 48.918465 184.17131 61.339996 200.129959 38.259533 211.180984 72.592239 228.120682 295.041595 END IONS BEGIN IONS TITLE=CCMSLIB00016268739 PEPMASS=339.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tilmacoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C2CCCCC2)c(-c2cc(F)c(S(N)(=O)=O)cc2)o1 INCHI=InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21) INCHIAUX=MIMJSJSRRDZIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268739 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268739 SCANS=4839 43.017441 2282.313477 48.024239 62.596691 51.023952 109.467354 53.037842 224.870468 55.053619 2205.135498 67.053596 640.25354 70.064865 84.176208 77.037651 299.408386 79.053993 1736.507446 79.064789 92.692139 79.979774 162.808487 80.04911 94.765732 81.057137 268.320496 81.069435 2064.158691 83.084671 70.14241 91.052971 207.575027 93.013077 287.724487 94.064529 780.179016 101.037651 50.226444 105.045074 65.71524 105.068069 88.514366 107.028992 230.900909 108.080833 570.987122 109.044518 361.994812 110.03968 116.167938 111.022461 189.635727 115.053917 127.682274 117.054916 104.622734 121.044838 353.361298 123.045929 38.998707 124.054825 593.241089 125.039154 568.682922 127.052895 154.492447 133.043472 400.202332 134.040649 754.004395 134.052063 591.031189 135.060104 199.056396 136.282028 32.406597 137.041214 133.483627 137.064209 77.224663 138.032974 242.873337 139.018616 314.066864 143.075012 54.44846 146.052551 132.508316 147.055084 181.425552 148.031357 152.818558 148.056 1509.172119 148.069885 169.595978 149.0383 140.076447 149.06311 1632.6698 150.035477 338.238159 152.0495 94.747238 154.065796 74.171425 155.060455 29.230507 156.974976 85.796623 159.060471 424.355255 161.063614 238.381256 162.070999 477.247437 163.08223 84.498276 165.07135 77.90876 171.059326 266.149719 172.067062 447.849945 173.061844 171.411667 174.070786 685.840332 176.04892 75.595139 176.065735 42.38969 177.05629 108.187317 179.085083 411.441162 184.068649 147.619003 185.006638 96.106598 185.076263 691.661011 187.081467 111.462219 188.084763 164.777832 199.089798 261.337036 200.01712 131.565765 200.101318 773.964783 201.997025 525.163574 203.028793 111.437752 215.028793 299.516754 215.086563 48.862476 216.118256 872.964417 217.045135 515.733887 226.035431 78.920158 229.044067 968.29895 232.111923 318.381409 234.130493 44.200867 238.035019 79.758835 240.011322 183.046234 241.042877 158.016769 255.060364 161.576187 257.039001 123.413567 259.136505 699.924805 280.078125 246.129089 283.054596 174.8797 297.106873 2896.482666 297.11972 42.611305 298.097229 51.794041 299.098602 81.783447 339.034271 46.15395 339.088745 119.610268 339.117188 32209.939453 339.138153 182.204483 340.181671 19.587351 340.350525 14.218875 340.881805 24.649281 341.115875 441.170074 341.60257 11.536893 341.952789 23.653931 END IONS BEGIN IONS TITLE=CCMSLIB00016268740 PEPMASS=429.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-05105679 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1)C(=O)c1cc2ccccc2nc1 INCHI=InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32) INCHIAUX=BXNMZRPTQFVRFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268740 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268740 SCANS=4840 91.054939 105.716553 103.054779 417.716827 107.048485 168.715973 119.049004 208.805359 123.061516 1280.442017 128.04866 735.147034 130.065857 388.735138 135.044495 1415.881592 144.04631 80.49279 156.042969 420.579102 158.059799 2793.766357 272.107727 588.445801 289.097107 537.70929 307.107849 621.14209 END IONS BEGIN IONS TITLE=CCMSLIB00016268741 PEPMASS=370.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IL-488 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)Nc1nc(C)nc2c(-c3c(OC)cc(OC)cc3C)c(C)nn12 INCHI=InChI=1S/C20H27N5O2/c1-8-12(3)21-20-23-14(5)22-19-18(13(4)24-25(19)20)17-11(2)9-15(26-6)10-16(17)27-7/h9-10,12H,8H2,1-7H3,(H,21,22,23) INCHIAUX=OGTPHDYRZSEDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268741 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268741 SCANS=4841 41.037334 227.500504 42.033722 403.123474 43.028614 870.670776 57.06958 286.120117 69.044128 125.290443 77.038528 89.187851 84.05497 2754.517822 85.052795 183.919724 91.05381 256.461792 97.063393 127.101006 104.049141 84.125954 105.068947 130.473969 106.066086 83.777809 107.047241 107.665855 110.057625 147.425552 111.067146 446.69577 118.065109 132.644485 121.06427 200.983429 122.071823 128.009308 124.073158 168.143539 130.064743 326.277466 131.04689 84.800903 132.044876 293.755402 133.064346 251.450531 134.071655 125.557495 135.080292 1267.879272 137.082855 214.706497 143.071747 86.486496 145.064484 185.766998 145.073486 118.045929 146.058823 160.061874 147.068542 545.41925 148.052582 206.772217 149.059189 308.832703 151.074417 140.00531 156.042557 87.598412 157.064667 241.817505 157.073059 108.573494 158.057785 349.837585 158.071777 123.561058 158.096817 86.47583 159.054398 134.56813 160.039154 179.16658 160.075897 861.839111 161.060913 119.290771 162.066772 146.704865 162.091522 142.025375 163.075851 955.127441 163.086411 87.781357 172.052521 179.14389 173.070389 826.228699 173.080307 148.651123 174.053284 108.363922 174.065475 107.705803 174.092834 119.928703 175.062515 1361.259155 175.087875 120.993942 185.070175 470.401215 186.065399 363.802063 186.079178 108.641602 186.102722 149.376251 187.087143 96.404701 189.079102 170.782272 189.088104 116.069992 190.086014 4958.748047 198.099792 119.335655 199.060883 170.689499 199.087204 293.42514 199.099106 153.157776 199.108459 104.607086 200.059753 84.811211 200.081711 461.954681 200.092773 81.874359 201.065659 2530.185547 202.062485 303.058655 204.101837 119.578522 205.100433 151.623138 211.108978 171.742111 214.096451 562.577209 215.081451 1245.614136 216.088745 10211.520508 216.106247 164.43779 217.083069 182.560944 217.10495 102.173996 226.095474 221.264664 227.092911 1722.486084 227.107727 172.219879 228.111084 128.690811 229.109863 240.107086 230.097031 139.53598 230.112183 203.493225 231.11264 865.155396 232.107941 1969.452271 232.118088 82.396713 240.113388 154.151657 241.107941 440.561829 241.120712 1863.144897 242.09288 1227.817139 242.116302 7910.825684 243.098038 113.651665 256.109497 342.957184 256.118927 359.366455 256.127502 152.946411 257.099609 135.656921 257.116882 4305.299805 259.110626 102.630348 268.120117 276.309448 269.126617 133.34964 272.139282 5421.931152 273.134766 5695.987793 281.132141 180.766663 282.133575 550.921387 284.11496 3004.335693 298.129944 172.901367 299.138 9292.789062 299.158539 92.478615 314.141449 89.950073 314.161652 76231.070312 314.182831 1291.451782 326.164612 95.035324 329.194427 189.593323 329.201263 202.523087 355.199402 625.244141 370.22345 16237.976562 370.24411 298.054291 END IONS BEGIN IONS TITLE=CCMSLIB00016268743 PEPMASS=431.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCG-203971 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1 INCHI=InChI=1S/C23H21ClN2O3/c24-19-8-10-20(11-9-19)25-22(27)18-6-2-12-26(15-18)23(28)17-5-1-4-16(14-17)21-7-3-13-29-21/h1,3-5,7-11,13-14,18H,2,6,12,15H2,(H,25,27) INCHIAUX=HERLZBNILRVHQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268743 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268743 SCANS=4843 34.589611 11.0 43.025967 89.0 69.068344 109.0 70.659416 11.0 111.117416 78.0 361.878815 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268744 PEPMASS=409.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCG-203971 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1 INCHI=InChI=1S/C23H21ClN2O3/c24-19-8-10-20(11-9-19)25-22(27)18-6-2-12-26(15-18)23(28)17-5-1-4-16(14-17)21-7-3-13-29-21/h1,3-5,7-11,13-14,18H,2,6,12,15H2,(H,25,27) INCHIAUX=HERLZBNILRVHQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268744 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268744 SCANS=4844 41.037628 105.805557 55.053532 150.727036 67.054817 87.370903 84.08107 154.738922 89.037788 1600.469482 110.060928 159.578674 115.053886 24657.619141 115.066277 171.157349 117.033508 1105.626221 143.048935 22108.322266 143.062073 225.038528 143.662033 38.988117 161.059845 2777.0 171.0439 53385.425781 171.058182 452.093781 171.430145 76.084618 171.748718 34.863518 171.899628 34.148361 171.915985 31.592003 185.107407 221.814545 186.118546 155.850113 254.117615 2781.020752 254.144348 48.124599 282.113586 709.15094 END IONS BEGIN IONS TITLE=CCMSLIB00016268746 PEPMASS=476.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WR 243251 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCN=C1CC(c2c(Cl)cc(Cl)cc2)Cc2c1c(=O)c1c(ccc(Cl)c1)[nH]2 INCHI=InChI=1S/C24H24Cl3N3O/c1-30(2)9-3-8-28-21-10-14(17-6-4-16(26)13-19(17)27)11-22-23(21)24(31)18-12-15(25)5-7-20(18)29-22/h4-7,12-14H,3,8-11H2,1-2H3,(H,29,31) INCHIAUX=QPVVEWNCFBEZTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268746 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268746 SCANS=4846 72.080383 151.846207 158.975372 79.46521 388.009216 175.222839 390.021149 1254.093384 392.017456 539.15802 419.045715 541.288818 421.043823 331.253448 476.103149 34.071381 END IONS BEGIN IONS TITLE=CCMSLIB00016268747 PEPMASS=410.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-739 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2c(nccc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30) INCHIAUX=YILJWHUIUCRKEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268747 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268747 SCANS=4847 51.024368 14.992147 53.038441 65.567215 77.039261 813.478638 79.054466 786.214111 80.049721 887.356506 104.050255 133.068665 105.044197 53.89666 115.054474 81.655251 117.058571 20.143393 120.046028 61.964581 120.055656 67.534973 122.058464 67.328575 129.044937 407.918518 133.063553 881.717712 140.049286 363.747681 140.061905 31.177191 151.055893 325.424255 152.061249 701.177856 153.055115 79.83799 153.062775 40.714699 153.069199 964.182922 155.084625 96.218147 163.05484 141.36972 165.056213 61.320904 165.069717 724.93335 166.067032 168.084824 166.094162 22.318752 168.067413 113.599159 176.118515 8125.64502 176.137207 46.891113 177.057968 88.89975 177.117142 84.139687 178.064667 903.571655 178.077301 740.6875 178.086945 19.172564 179.060455 203.066376 180.080902 5832.319336 180.090363 13.975409 180.104294 80.859329 181.075363 326.612885 190.065948 1517.971802 192.069061 1450.039307 192.08075 2066.961426 193.075607 58.620045 193.658401 21.382627 196.075974 143.642319 197.079803 25.428947 205.075943 1199.820312 206.046921 57.355797 206.084244 2973.07251 206.980423 40.518806 207.070847 12.939601 207.091736 41572.640625 207.108566 268.417053 207.509293 17.923729 207.517258 44.158848 207.914246 27.134838 208.085098 48.361477 208.358643 21.937435 208.40686 34.69878 208.556 13.683465 209.080688 47.680672 209.092194 78.026306 212.415039 15.896003 235.098358 97.071671 236.100952 52.352917 367.191498 1391.018188 382.204956 69.863914 END IONS BEGIN IONS TITLE=CCMSLIB00016268748 PEPMASS=575.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CV-159 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2n[nH]c(-c3ccccc3)c2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C31H34N4O7/c1-20-27(30(36)40-3)29(23-14-11-15-24(18-23)35(38)39)28(21(2)32-20)31(37)42-17-10-5-4-9-16-41-26-19-25(33-34-26)22-12-7-6-8-13-22/h6-8,11-15,18-19,29,32H,4-5,9-10,16-17H2,1-3H3,(H,33,34) INCHIAUX=OOKHXFXYNBTHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268748 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268748 SCANS=4848 41.039589 67.444954 42.035667 148.223419 55.054607 3543.324951 59.012314 82.029732 67.017647 1142.528931 77.038719 1061.961792 80.049667 84.389229 83.085571 676.041138 84.044998 147.085403 91.05574 245.130127 92.049225 48.638805 99.044693 198.714783 103.052811 76.351845 104.049652 202.40802 106.064842 412.986359 106.070885 61.368061 116.049309 267.718445 118.065208 1622.503906 119.059914 403.782593 128.063614 22.769653 131.050461 131.124008 133.073547 154.335602 135.062027 80.424484 140.069702 438.697205 143.048462 76.39595 143.058578 115.881775 144.044601 588.609436 146.061447 43.901531 150.018051 56.418953 156.053055 36.26239 160.857773 54.505768 161.045593 116.239365 161.070969 33913.242188 161.084305 365.391541 161.092636 54.465919 161.161301 27.89747 161.638382 19.706163 162.050034 23.08176 162.061172 17.623405 162.108307 18.538073 162.137161 19.702547 162.200562 15.133322 168.081604 235.570511 171.102798 159.614212 173.069336 34.353916 174.055176 965.10437 180.078751 105.095528 188.05809 84.259727 189.064301 101.419823 197.121124 89.714264 200.03418 634.913635 209.083344 717.710571 210.078094 31.083162 211.101364 273.775543 225.081223 90.903748 226.087265 184.915985 227.084229 162.463989 236.102386 37.864193 237.077011 81.996376 238.052963 48.428955 238.076294 29.190207 239.079803 188.504059 242.082031 38.846146 243.149323 1232.649902 243.161362 59.905445 249.08844 51.839016 250.09201 25.014515 253.067978 171.79158 253.074738 199.699554 254.075531 256.329803 254.084946 307.756287 255.074814 233.957672 261.110962 25.455097 261.159546 4627.920898 262.174133 41.315571 265.058136 301.664032 267.090424 385.676941 269.097076 48.867165 269.105194 1039.944824 273.086121 105.298203 283.071594 18879.835938 283.101135 29.462618 284.101105 29.139225 285.087036 248.623428 285.096649 57.699993 298.095581 577.012085 301.082825 1717.623657 302.089935 106.951782 313.085358 232.756912 314.740479 45.632008 315.072937 87.754143 315.097748 37424.074219 315.119293 202.755157 315.401154 16.751793 315.434052 20.373039 315.622833 12.713405 316.893982 14.931242 317.020203 13.854455 317.211578 16.401712 317.621033 37.207638 317.998016 20.875059 325.132019 75.313431 336.161835 133.344696 337.161926 142.551224 351.136475 68.172096 365.148315 153.640808 365.163025 58.417641 366.156067 29.188997 367.132782 682.390625 383.161072 2413.400635 392.177032 50.93623 394.156464 55.183205 412.124298 77.25174 426.129456 61.508286 443.134888 91.450867 452.156982 31.585257 467.223633 31.512926 494.200165 76.460533 494.213318 71.919785 495.214478 677.489075 496.208099 67.286736 497.229309 92.952034 525.213318 761.131958 525.2229 21.98151 526.199951 47.430714 543.224304 5303.750488 END IONS BEGIN IONS TITLE=CCMSLIB00016268749 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pleconaril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c1 INCHI=InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 INCHIAUX=KQOXLKOJHVFTRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268749 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268749 SCANS=4849 42.033928 711.530151 53.03931 350.571747 54.034054 2903.748779 55.017761 1047.331177 65.038589 172.881149 68.049858 1027.581543 69.033951 674.970581 77.039192 308.372284 81.057816 362.214203 82.007538 142.4617 82.029037 25546.416016 82.037399 277.841461 83.025154 138.554016 83.048546 246.86644 84.0448 675.359558 91.054947 100.414536 93.069221 121.932205 96.044746 3826.695068 97.052193 6961.922363 109.064232 107.492142 121.065269 348.478424 124.075539 4409.715332 126.09156 108.487236 128.049194 92.227898 130.064545 85.73085 146.060074 109.860519 161.070114 513.078674 180.062759 120.621811 183.097076 115.772102 189.065262 349.571747 241.061066 159.218094 258.062744 257.648346 382.137573 117.302612 END IONS BEGIN IONS TITLE=CCMSLIB00016268750 PEPMASS=526.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DTP3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O INCHI=InChI=1S/C26H35N7O5/c1-16(34)31-22(15-18-9-11-19(35)12-10-18)25(38)32-20(8-5-13-30-26(28)29)24(37)33-21(23(27)36)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-22,35H,5,8,13-15H2,1H3,(H2,27,36)(H,31,34)(H,32,38)(H,33,37)(H4,28,29,30) INCHIAUX=AOUZPXZGMZUQQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268750 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268750 SCANS=4850 43.029419 110.6968 43.054893 225.307877 59.047493 310.253448 60.055622 768.479797 65.039131 241.108612 68.049904 594.063538 70.057091 87.511093 70.065277 35605.652344 70.073982 387.860077 71.049347 2030.947388 71.060692 61.850502 72.080513 281.990875 82.065849 267.231018 85.076859 1061.317627 86.071404 120.524879 87.091515 366.411346 88.075523 1087.782959 91.053902 1497.558105 95.060165 3622.323486 97.076408 1663.627686 98.058823 537.294067 99.091927 304.778564 100.086937 188.457138 103.054314 507.579529 107.049225 810.570679 111.055382 113.10862 111.089851 196.919846 112.087158 17608.935547 112.098793 90.90937 113.070801 765.851196 114.103058 350.466003 115.086975 10611.546875 116.808167 30.755665 118.066017 259.76944 119.049049 1859.109253 120.080719 21368.830078 120.091354 206.621521 121.064232 106.642609 121.097549 17.20813 121.875313 19.352955 124.087082 499.005127 125.07029 668.421143 130.096909 312.823181 136.076019 60907.691406 136.089935 529.11969 136.198425 11.122168 137.604752 23.669703 140.081589 1769.916504 147.044785 422.635498 157.108704 1278.109497 164.070801 177.651718 165.102173 3593.664062 167.095596 117.144829 172.112595 310.362305 175.089142 82.443352 178.086502 24858.349609 178.104462 109.565758 178.110748 43.181034 205.093216 158.80986 206.081619 15178.469727 206.101959 20.257883 216.150635 117.846062 217.13414 470.887177 223.107193 695.240356 242.128342 716.20166 244.144562 606.906677 259.155945 3804.524902 261.127045 94.927589 262.126862 61.588181 262.156708 735.195068 278.148865 108.87339 286.11676 99.493111 287.15213 714.475586 302.150085 972.616211 303.144623 1197.084595 304.151978 209.669785 304.177063 7057.243652 320.15979 877.444031 320.171143 72.733009 321.202148 1112.122437 327.147247 620.187744 328.130249 79.669701 331.18988 557.593262 334.18689 3051.709229 344.16864 665.195557 345.157104 2523.200684 362.18219 7940.036621 362.19873 192.478256 422.211487 249.187485 446.217072 146.701233 447.203094 171.307877 464.230804 634.810181 467.229095 1689.729858 481.255615 1057.446167 484.260468 153.77388 492.224701 417.988159 492.242737 230.61084 508.266266 1781.54248 526.221436 21.380051 526.257385 292.189941 526.277344 25013.34375 526.606995 33.438915 527.379578 43.185471 529.042664 35.742115 END IONS BEGIN IONS TITLE=CCMSLIB00016268751 PEPMASS=498.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7372988 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1 INCHI=InChI=1S/C25H28ClN5O4/c1-34-21-8-7-19(14-27-20-15-28-29-25(33)24(20)26)13-22(21)35-17-23(32)31-11-9-30(10-12-31)16-18-5-3-2-4-6-18/h2-8,13,15H,9-12,14,16-17H2,1H3,(H2,27,29,33) INCHIAUX=QYWHYLNYDQJLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268751 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268751 SCANS=4851 42.033989 325.663147 43.018089 178.524796 44.049774 110.459801 54.034088 77.353661 56.049755 2347.758057 65.038628 293.707642 67.054787 81.683388 68.049919 332.368835 69.044205 349.445892 70.065285 2621.310303 71.060059 1150.245728 71.065254 191.704147 72.044807 290.323364 72.080917 92.851242 79.053871 103.484993 81.04528 353.248169 83.060623 15573.319336 83.072662 211.808548 84.056801 162.248413 84.081047 334.967407 85.052055 620.224976 85.075912 580.975769 85.088753 86.963928 86.059975 2445.920898 86.068687 113.787956 87.092194 325.481873 90.045998 90.22757 91.054276 37875.789062 91.065414 353.580261 93.070847 120.427185 95.060478 165.306076 96.06823 155.159592 97.076363 2008.140137 98.060921 286.032257 98.084541 104.772141 99.091568 338.875427 100.07531 623.607361 103.054276 170.171494 104.049927 436.742462 104.062187 9550.078125 106.071823 103.84079 108.057281 153.588974 109.064827 269.360504 111.054192 94.171219 111.068428 115.117538 111.092033 567.547241 112.076408 286.460266 113.084122 841.030273 115.054771 100.936813 116.061371 224.348938 117.057884 438.885101 118.065094 2782.044922 118.079506 79.426529 119.048164 75.576614 119.073303 409.41687 120.087341 81.672188 121.065315 348.398895 123.055138 1544.73584 123.081856 230.723129 125.070885 9516.611328 125.087761 186.129745 128.063004 197.478195 129.056931 98.590607 130.064957 3024.209717 130.074158 164.232178 131.083725 129.518433 132.080765 5385.727539 134.096222 312.004791 135.044266 1352.043945 136.051941 2684.67041 137.071625 146.0504 138.06842 533.142822 138.078751 89.798492 139.088684 490.426483 143.074738 83.935776 144.081024 1677.419312 145.07576 273.054413 146.097137 299.980103 147.045715 103.779213 147.069778 285.601959 151.075333 1875.220947 156.079559 509.360291 157.087967 984.263 160.099548 209.550552 161.060776 128.197067 163.037476 371.036774 163.07312 77.761337 165.089706 82.094978 171.090668 75.712288 172.098511 95.375595 173.097794 133.710052 173.107498 11256.334961 173.117523 91.282547 173.123962 77.437347 175.093811 80.84198 177.092743 103.571442 179.070358 202.524384 187.084671 134.194473 187.122696 1744.562012 190.088058 135.350113 195.082062 96.821259 199.099808 115.439194 201.101212 335.352386 202.084229 143.556534 214.11058 622.089539 215.117767 4223.393066 216.099258 98.35659 216.125961 28894.025391 218.080032 175.41095 219.089783 104.954697 220.100739 118.90844 221.126633 119.440254 222.111969 267.997223 228.117142 118.543724 229.100861 93.638222 230.104294 157.384796 231.112991 236.583374 233.106003 92.282913 247.146652 108.135284 248.128677 807.080139 249.123428 243.453079 261.125916 138.338943 262.132202 1581.329102 298.144714 84.658371 321.160492 765.019043 323.175537 345.009308 335.175446 448.4617 341.185181 320.334503 353.166412 218.625717 353.186401 40154.804688 353.20932 256.629974 498.168152 89.588951 498.190399 1498.624634 END IONS BEGIN IONS TITLE=CCMSLIB00016268752 PEPMASS=520.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7372988 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1 INCHI=InChI=1S/C25H28ClN5O4/c1-34-21-8-7-19(14-27-20-15-28-29-25(33)24(20)26)13-22(21)35-17-23(32)31-11-9-30(10-12-31)16-18-5-3-2-4-6-18/h2-8,13,15H,9-12,14,16-17H2,1H3,(H2,27,29,33) INCHIAUX=QYWHYLNYDQJLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268752 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268752 SCANS=4852 268.069397 234.637878 335.174988 66.039108 520.172913 1381.107788 522.167175 137.002563 522.491211 12.824792 END IONS BEGIN IONS TITLE=CCMSLIB00016268753 PEPMASS=445.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=931409-24-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1 INCHI=InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32) INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268753 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268753 SCANS=4854 39.023357 82.808884 41.040283 134.467255 43.055115 99.511551 44.050243 309.093018 55.019344 102.476387 55.055393 57.858204 56.049801 2400.763184 57.072231 31.074759 58.065266 313.828461 65.038605 188.182816 67.054474 461.948364 67.061836 66.147133 69.069839 1636.455322 69.081253 18.827026 72.081047 224.223831 77.039062 430.684845 79.054466 471.347473 81.033455 35.900837 81.070229 355.203247 84.080116 68.291077 91.042252 52.699459 91.054298 12492.416016 91.06443 173.262131 91.731148 18.406914 93.070297 308.521057 95.049171 776.470276 103.054268 1104.058838 104.049416 328.731842 105.033722 1644.822388 105.04274 65.354416 105.049339 31.441481 105.069801 4951.560547 105.077026 77.973892 105.085289 18.961027 105.114174 18.638281 106.065224 1038.360107 107.049881 258.228577 107.064278 27.383436 111.043884 955.43512 115.054634 781.168701 117.070053 5885.201172 117.080185 100.836906 119.085533 3765.445801 119.093575 66.819527 119.09948 118.762177 120.044922 32.18428 120.081123 591.846375 121.064896 1330.762695 121.072601 89.518059 121.391251 28.791 122.880585 45.155247 123.044151 19540.191406 123.054733 158.334534 123.063004 55.944099 123.813301 17.685566 124.124405 21.342937 128.065109 29.290901 129.069778 1229.399414 129.073517 90.324532 129.07962 17.884373 130.077118 407.104492 131.047485 25.318066 131.086029 1273.335693 132.043961 62.722828 132.051971 34.378368 132.081879 50.100193 133.10141 232.253632 134.060394 305.334015 134.071594 46.462605 136.074783 43.008377 137.059509 276.505768 141.070038 117.598358 142.077606 941.650757 142.083633 46.355907 142.08902 22.876045 142.097809 25.562078 143.048309 110.737404 143.085114 580.440674 144.09552 41.657162 145.100906 4184.209961 145.11615 39.001286 147.045776 29.968105 148.07576 878.042664 149.059967 1769.533081 153.070206 116.625648 157.101196 7000.787598 157.114685 75.457664 159.117035 4555.76416 159.131897 20.660246 159.147766 34.430649 160.077316 398.338135 162.090515 158.944016 165.070419 251.882584 166.077942 2488.624023 166.085968 1342.543945 168.095596 33.007675 174.092987 65.133858 174.128448 623.322937 175.098953 43.904362 176.107315 98.325661 178.07692 105.1567 179.085648 417.629944 181.101227 1010.350159 182.084946 36.060207 182.096863 1466.799072 182.106552 166.203354 183.095413 25.679203 184.112778 118.125793 185.095093 734.148743 192.09288 34.511723 193.101013 632.204041 193.114822 42.186043 194.072479 896.323486 194.096863 132.179901 195.082367 40.101429 195.117249 103.554337 202.122803 5370.456055 202.135361 45.5396 202.14473 45.273342 205.10556 60.589668 206.091797 43.814213 206.098251 308.808838 207.081772 518.924316 210.091583 698.439514 211.099854 3668.113281 211.116043 40.2122 212.116882 25.541239 217.100113 16.580002 219.102646 33.972183 220.11145 98.648903 221.094589 92.014206 224.106705 218.728912 230.108841 35.449234 233.131042 20.855051 235.147675 4024.986084 235.157867 32.94043 237.164688 127.710159 252.174728 79.745575 262.158264 404.087677 263.142395 259.229614 263.149658 66.656776 280.169342 8834.044922 280.179291 35.383923 280.190674 70.078812 445.247986 197.521271 445.264709 36.576782 END IONS BEGIN IONS TITLE=CCMSLIB00016268754 PEPMASS=488.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Wy 49051 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O INCHI=InChI=1S/C28H33N5O3/c1-30-26-24(27(34)31(2)28(30)35)33(20-29-26)17-9-16-32-18-14-23(15-19-32)36-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,20,23,25H,9,14-19H2,1-2H3 INCHIAUX=YNDYDETWRDHMLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268754 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268754 SCANS=4855 69.045143 49.075493 70.065178 94.697868 81.045021 81.141182 136.08812 221.976669 140.108521 75.070847 141.070511 151.264587 151.054199 339.951111 152.062454 4926.156738 152.072922 40.182224 152.079758 82.922882 164.083725 65.694893 165.06955 4765.54248 165.078934 31.25901 167.039429 49.022186 167.063797 22.945618 167.073639 130.022964 167.08548 75457.804688 167.093582 41.220455 167.101074 729.337769 167.460251 62.619503 167.467331 45.98941 167.687088 25.409668 167.725723 14.024763 167.806046 40.614243 167.944473 10.950535 168.058197 13.255144 168.120392 15.862132 168.167313 18.833693 168.203888 21.990416 168.315948 10.057858 168.801315 26.582081 169.237503 16.490891 177.113861 86.426979 193.072937 81.574432 221.103622 1087.482178 302.162354 105.581245 308.20224 47.681061 488.265381 172.141312 488.284119 41.115463 END IONS BEGIN IONS TITLE=CCMSLIB00016268755 PEPMASS=409.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9507030 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2 INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3 INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268755 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268755 SCANS=4856 151.040283 28.879063 171.079453 36.540897 180.042252 26.956148 193.075073 71.740707 267.085999 204.902603 409.152557 31.289661 END IONS BEGIN IONS TITLE=CCMSLIB00016268756 PEPMASS=387.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9507030 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2 INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3 INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268756 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268756 SCANS=4857 55.018097 265.324219 56.05019 75.511101 77.038589 405.270264 101.040054 143.79274 103.053833 412.845551 115.053719 567.010986 117.069283 82.692924 127.054642 192.490982 127.968491 90.509384 128.049591 10715.922852 128.062363 1157.893188 130.043793 23.45171 130.065247 7238.966309 130.076477 88.999397 141.070129 121.769539 142.065735 399.628754 143.073196 37507.023438 143.086456 1072.528564 143.174423 11.065334 144.035751 14.851665 144.057816 92.818314 145.06398 185.546051 146.060043 2618.778076 151.05336 87.116333 152.063141 290.147308 153.069794 1389.158691 158.060318 36890.246094 158.069138 115.66922 158.075027 182.377792 158.083801 41.180515 158.150452 26.519909 158.746689 24.133339 159.344284 27.681803 160.078445 70.77478 160.112473 48.562023 160.178635 30.867441 160.929535 23.732721 170.070816 79.645042 171.069061 84.912338 171.080444 7393.018066 171.095276 47.071453 189.100296 395.440277 200.104431 52.989754 228.104919 111.590698 END IONS BEGIN IONS TITLE=CCMSLIB00016268757 PEPMASS=325.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLYOCTAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1 INCHI=InChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19) INCHIAUX=XTOBSLUVJNOXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268757 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268757 SCANS=4858 35.999393 121.459381 37.008377 61.897026 39.023342 227.018494 41.039288 1510.867432 53.040413 98.580856 55.054604 2678.712646 57.069599 114.419144 65.038712 1904.162598 67.054619 129.636353 69.070076 9306.078125 69.080795 88.479134 91.054253 24184.306641 109.064827 1394.276123 111.11879 202.485123 119.060204 2457.599121 154.033493 81.069984 155.015976 4028.213135 172.042892 608.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016268758 PEPMASS=474.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lixivaptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268758 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268758 SCANS=4859 77.038139 533.042175 80.04966 1430.809204 83.029442 234.110184 104.049515 205.122818 109.04483 9829.05957 125.038795 789.868408 127.054474 449.707703 132.044525 11998.193359 132.056931 212.31015 136.994141 45.097466 137.030991 195.800888 137.040085 64967.382812 137.053864 1096.152466 137.37912 57.309296 137.386398 29.046598 137.86319 43.444908 138.006073 33.169498 138.065414 63.224545 154.989517 3391.787598 156.986938 449.021179 183.093018 218.953323 184.098557 154.453445 185.105637 82.372879 211.088257 143.436462 290.037994 19512.179688 292.034454 3683.525879 396.095612 143.523346 397.086823 135.149246 473.346985 61.135616 END IONS BEGIN IONS TITLE=CCMSLIB00016268759 PEPMASS=496.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lixivaptan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1 INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33) INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268759 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268759 SCANS=4860 434.05899 11.0 1223.035156 11.0 1224.837402 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268760 PEPMASS=437.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sertaconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1 INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2 INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268760 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268760 SCANS=4861 42.033936 55.09417 44.979332 58.24316 69.04467 3210.03418 69.051971 49.343803 81.044365 503.900513 82.052299 857.522949 102.0466 90.103043 125.017082 79.318672 145.010681 513.313843 149.015854 97.225006 158.976608 484.965271 160.034622 142.840439 160.973068 165.203018 170.977356 101.970642 171.982956 100.845024 180.918884 14.675919 180.93428 20.20783 180.950043 20.363165 180.960144 32.676449 180.971512 93.293526 180.987259 54555.066406 181.002609 380.059753 181.378204 27.449369 181.386673 21.677841 181.687164 20.697834 181.862915 15.157885 181.872406 22.354488 181.898117 14.078138 182.082565 19.532383 182.10434 29.199986 182.125748 15.431981 182.210342 12.779644 182.223816 14.772965 182.5 12.382962 182.637482 31.022831 182.696304 28.437336 182.947952 22.587915 182.983887 6877.598145 183.979507 31.455286 188.987579 43.713539 195.987488 23.854458 203.037399 61.586948 239.014236 155.649963 249.022964 281.408722 249.029434 116.570648 255.008911 1836.139893 257.000031 30.397928 257.006531 525.773376 257.024902 394.957336 268.011017 193.638428 269.016571 67.519287 302.979614 159.470963 303.987915 234.596283 305.974426 38.484325 305.984375 52.598785 338.955231 121.273994 339.961395 108.931419 340.954895 64.182732 418.99472 22.470659 437.004486 7012.913574 437.032959 101.308739 438.02594 64.884514 439.00116 4025.721924 439.023041 70.095535 439.055359 30.25836 439.996307 25.776512 441.004944 48.518883 END IONS BEGIN IONS TITLE=CCMSLIB00016268761 PEPMASS=340.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LOXORIBINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2 INCHI=InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22) INCHIAUX=VDCRFBBZFHHYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268761 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268761 SCANS=4862 39.023415 106.170006 41.039333 235.164688 43.029469 68.425835 45.033241 55.570667 55.0177 79.041397 55.029491 228.428757 56.049351 133.475784 60.055626 33.134026 68.049423 700.056458 69.007851 40.96302 69.03286 464.88678 71.012199 129.857452 71.024879 114.796745 78.033165 118.933922 83.034958 18.666943 83.060844 143.237686 84.043694 153.729523 85.027657 73.765572 86.034752 326.243927 93.044304 84.579262 95.060173 300.89502 96.018173 98.168518 97.026962 950.761841 97.040428 22.657156 98.059799 237.854767 107.046806 158.35675 110.036247 171.084045 111.018921 33.171253 111.031319 28.774851 111.053429 888.641968 113.043457 100.31469 120.058105 63.357964 121.038925 257.392944 123.029526 527.371277 123.055916 889.492126 123.07206 19.234453 123.079315 31.437738 124.013283 88.798286 124.037254 1053.933716 124.048553 110.604019 125.022392 906.317932 135.02948 347.480011 138.066193 471.913727 139.022675 258.545807 139.048874 712.18927 139.057861 68.646904 140.082733 185.371918 143.03418 97.644913 148.052383 85.857956 149.046158 23.04928 152.032623 208.954208 152.056778 1832.525879 163.057785 95.312798 165.064911 142.600204 165.077484 404.265594 166.036118 1007.484131 166.061615 347.555603 166.070694 43.178177 167.043884 5685.050781 167.055283 155.512817 168.042191 262.707581 178.0746 21.625938 180.050598 815.042542 180.088058 94.038734 191.056534 309.160828 205.058807 67.603256 206.067047 50.839417 208.044159 17.682091 208.065491 90.383659 208.08316 17151.630859 208.099442 138.816513 209.055725 309.876495 210.666977 11.722304 233.056061 74.759453 250.095322 267.426849 274.092651 266.090454 END IONS BEGIN IONS TITLE=CCMSLIB00016268762 PEPMASS=362.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LOXORIBINE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2 INCHI=InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22) INCHIAUX=VDCRFBBZFHHYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268762 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268762 SCANS=4863 55.053825 22.251322 230.06514 62.81562 343.17453 12.268313 344.171906 13.485273 362.106415 70.54763 END IONS BEGIN IONS TITLE=CCMSLIB00016268763 PEPMASS=412.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cadrofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CCN1 INCHI=InChI=1S/C19H20F3N3O4/c1-9-7-24(5-4-23-9)15-13(20)6-11-14(17(15)29-19(21)22)25(10-2-3-10)8-12(16(11)26)18(27)28/h6,8-10,19,23H,2-5,7H2,1H3,(H,27,28) INCHIAUX=QBDBUKJBJJWZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268763 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268763 SCANS=4864 35.999432 131.507156 37.007538 97.036728 37.009727 111.384819 39.023468 1526.609253 41.026531 118.505669 41.038906 2746.867676 42.033985 3928.424561 42.038788 214.116806 43.054543 315.398529 44.049519 3169.131104 55.054466 1004.445679 56.049465 4766.188965 57.070045 244.786774 57.075249 89.018974 58.065044 874.518127 61.044014 89.477196 65.039223 344.571045 67.054207 801.141479 68.049446 513.123535 70.064842 800.280029 72.081299 155.86058 82.065109 832.723022 84.080772 27307.955078 84.091476 373.705658 94.065521 138.272568 95.059982 86.136185 115.055252 81.196014 135.041382 78.600006 142.065979 78.868752 148.055359 72.371246 162.033951 80.791252 163.042908 448.258087 172.056549 238.19368 174.070862 144.069275 176.039825 79.845192 178.053894 122.144264 179.038177 1029.360352 187.067535 195.723358 190.029312 69.234779 190.067078 84.4244 192.046173 240.327805 194.041763 130.634384 194.049942 196.417953 196.074173 85.802406 197.106979 78.851128 200.050934 267.115845 202.066803 211.244476 203.039642 79.726799 203.075455 82.723503 204.035156 96.831917 205.040604 865.72052 207.057632 110.132805 215.062256 365.003906 216.046387 170.945038 217.067535 133.954681 217.075272 525.931885 218.049988 338.114014 218.061249 182.679855 221.07341 116.675484 225.062622 96.261292 227.063995 101.780418 228.08049 88.156448 229.078217 113.867744 230.071823 98.743622 231.021347 68.73568 231.057144 309.571625 231.091492 164.78447 233.073242 673.553833 234.079514 908.786133 237.047195 671.242004 237.100449 97.540764 239.06871 86.670151 239.105698 72.163277 241.07811 72.382378 243.080154 80.134483 243.090668 120.323814 244.065704 454.28125 244.07782 189.78244 244.125183 84.208244 245.058517 90.220955 245.071579 3994.805908 245.107208 217.603745 251.061813 906.141479 255.036621 446.634186 257.054077 291.145721 257.079346 85.425789 257.111694 282.730743 258.089417 98.817703 259.087524 239.762909 260.116577 114.061195 261.098602 112.302147 261.10498 359.847809 264.069855 206.532379 265.075562 493.972321 267.092987 89.42305 269.053986 106.509094 270.06311 172.221344 271.052399 489.885254 271.073944 288.196625 271.088135 167.716827 271.098297 99.336945 275.118744 861.281555 276.115479 85.322723 277.079224 181.911407 283.103973 138.238449 284.076904 214.217941 285.100098 409.031647 285.110382 97.740242 286.098602 484.071503 286.106415 76.352867 287.088898 78.626503 287.119263 147.469925 291.056061 185.248825 291.092957 314.276581 294.119659 68.567581 297.085205 102.973709 298.074768 109.143135 299.106567 962.723328 299.14325 200.418793 305.10907 1888.984741 305.120941 113.913467 311.060547 126.300766 311.099243 236.04126 313.121429 276.437531 323.101624 150.439499 325.105255 180.452332 325.116302 4127.043457 328.144897 831.681091 333.128998 89.813995 334.098633 77.854042 337.075989 210.366516 348.151825 1165.718994 349.098877 169.882309 351.094788 2869.145752 351.129761 210.695633 366.141724 282.099304 368.156738 1678.011353 369.107361 379.516479 372.134064 99.479881 392.142303 475.353027 394.13623 251.763199 412.147583 1774.953491 END IONS BEGIN IONS TITLE=CCMSLIB00016268764 PEPMASS=448.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roxifiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC INCHI=InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29) INCHIAUX=IRAXRQFCCSHQDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268764 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268764 SCANS=4865 40.01923 124.14138 41.038933 300.191315 42.034527 601.688416 43.018066 219.860931 43.02924 469.109406 56.049995 277.650238 57.069946 659.973755 58.028637 324.832855 59.060402 4656.789062 60.044281 439.268738 61.028061 124.122993 68.014351 243.182953 70.028091 448.848724 71.013145 358.940125 74.059402 739.254761 80.048927 159.204102 83.059738 707.61853 84.031647 626.821106 84.044235 1151.723999 85.039314 8935.845703 86.023491 1233.975708 87.054428 156.578491 89.036812 144.861847 90.055473 211.262161 91.053116 435.97641 94.026199 112.48703 95.059616 169.156509 99.056099 343.168274 100.038666 754.982483 101.071007 1712.85376 102.033287 1080.748413 102.054642 6221.865234 102.06501 203.187149 103.040344 1386.457397 106.065231 773.998779 107.060249 930.644287 112.040001 220.583694 114.017677 499.557648 115.05336 115.938095 116.049408 1359.841309 117.065376 986.812805 118.049713 375.211914 119.060051 4428.316406 119.08165 1287.711182 120.0448 248.873947 121.075226 546.446655 128.035065 182.579727 128.050903 107.407295 129.044357 1061.913452 129.065735 410.654205 130.039383 199.592804 131.059647 198.035034 133.075439 192.253174 134.047638 255.096725 134.082809 1308.470337 135.055145 1550.191772 135.077316 113.583763 136.08728 1855.055542 137.071152 347.477814 142.065186 299.874451 143.046188 121.905815 143.060013 4306.370117 143.080765 805.032104 145.039291 3780.927734 145.048615 125.550896 145.060303 10410.273438 145.074707 504.571716 146.04454 3997.951172 146.070984 3129.554199 147.055222 148.924179 148.086533 626.203186 149.07077 217.460403 156.081436 136.978104 157.077148 297.132538 159.113358 1027.337891 160.086777 5404.237793 160.097366 238.820908 162.065674 9411.546875 163.064362 355.031372 167.060318 212.454208 169.077057 728.711243 171.055542 7983.841309 171.063644 267.065186 171.091919 909.497742 175.083557 85.086952 178.094772 150.151154 185.093765 180.345688 186.102798 2787.625977 187.069031 222.974091 187.087402 168.489365 188.081833 16795.878906 189.067673 130.833084 194.070206 445.863739 195.05545 2047.294556 195.077469 1039.732422 196.063553 204.108444 199.086273 123.356262 200.094177 1368.253052 201.121536 377.559143 201.129578 110.109428 204.111938 234.342041 206.094177 435.011169 212.082016 14894.222656 212.099014 227.125977 213.063828 443.704681 215.069016 232.88295 219.133499 934.562439 224.082382 604.593506 227.118103 311.658173 228.1008 136.247894 229.108292 6365.206543 230.091934 2517.881836 236.082672 886.03186 241.110107 944.186951 244.145432 300.537842 247.120148 1133.031616 253.107086 2485.094482 254.091599 267.485229 264.079071 233.702972 270.087128 158.691055 270.13443 368.7164 271.118866 3418.933838 279.086609 687.785095 281.10321 414.12439 288.144836 2218.591797 296.101166 642.910645 296.113159 435.739288 297.098022 566.309387 311.118591 138.327377 313.129333 1789.380249 314.113037 479.156555 324.106293 363.981506 325.093445 121.785355 328.143982 320.682953 329.125427 138.5177 330.158325 299.268738 331.139191 1483.379639 339.101654 110.082794 339.107361 352.486664 348.166412 4989.955078 356.136047 3902.252197 357.119232 889.025879 360.130615 451.35202 370.191925 277.20166 374.146332 7558.635254 388.198456 3459.204834 404.230286 486.447784 416.193024 233.107086 431.196564 135.938934 448.219116 9920.495117 END IONS BEGIN IONS TITLE=CCMSLIB00016268765 PEPMASS=425.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PA1343 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23) INCHIAUX=CNSIELLVDSSIAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268765 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268765 SCANS=4866 175.036346 471.095093 235.046173 33.391891 425.069733 84.838326 END IONS BEGIN IONS TITLE=CCMSLIB00016268766 PEPMASS=449.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tolvaptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1 INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31) INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268766 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268766 SCANS=4867 65.038269 181.547653 91.053856 10037.450195 109.065071 737.44812 119.049339 71440.945312 119.062225 1454.699219 119.373604 79.803741 119.636925 41.064003 119.665443 25.558273 134.059738 121.892014 135.043762 4441.918457 171.067902 115.076149 178.044098 164.117737 181.059982 143.87561 252.102219 25101.472656 252.122192 130.136139 253.096085 201.997696 END IONS BEGIN IONS TITLE=CCMSLIB00016268767 PEPMASS=296.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sumatriptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3 INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268767 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268767 SCANS=4868 42.036171 645.238464 46.066887 108.531784 56.050404 223.514923 57.745434 86.716248 58.023628 111.410072 58.045322 164.664551 58.055889 87.359619 58.066349 35411.953125 58.075726 341.195129 58.287415 32.071114 58.534119 36.386635 58.977345 22.187983 59.063801 127.225388 72.082344 147.04776 103.053856 122.35228 115.054176 209.270233 128.060944 212.153427 129.056259 170.176056 129.069122 826.430969 130.065445 1008.612366 130.075943 334.273071 142.065109 493.600494 143.073837 212.402542 154.063599 82.400726 156.080811 8110.339844 156.091705 79.68364 157.088394 11719.619141 157.20195 34.70787 158.104736 127.995056 201.137482 546.767944 201.14592 131.04274 251.085083 4723.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016268768 PEPMASS=508.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tubulozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1 INCHI=InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29) INCHIAUX=OGPIBXIQNMQSPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268768 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268768 SCANS=4869 44.981728 105.142464 69.04528 1042.467041 73.010872 49.436699 80.049843 1711.719604 81.045212 1625.748901 82.05304 3305.47168 82.062119 26.415031 83.054665 43.677948 91.056175 18.836039 93.057899 76.479546 94.065079 720.681213 97.010963 116.648232 104.048256 116.70649 106.027618 165.632065 108.079056 45.561699 109.073837 45.10545 110.083443 308.364319 111.02594 45.14772 119.073471 224.055298 120.044769 167.22551 121.086258 74.570717 123.011543 28.448963 124.021362 14165.119141 124.029564 93.582893 124.035004 96.825439 124.042999 12.83431 125.005165 73.290298 125.019508 32.203835 126.01722 228.247025 130.065521 88.385002 131.072937 313.239807 135.027313 44.108017 136.020126 187.817383 137.029526 1656.420776 137.039642 93.675186 138.030716 75.571762 138.054565 147.434113 149.029816 63.595745 149.999878 717.886902 152.052841 3445.95874 154.048294 52.543972 157.05188 154.364548 158.975876 2155.512695 158.993134 49.427204 160.973221 524.471558 162.037781 155.760513 164.016235 737.163025 164.0522 251.985107 166.06694 61.263748 167.081787 156.712448 168.012344 541.948669 168.020203 29.533823 169.967163 88.530251 172.956207 116.86969 179.018829 26.390926 182.02742 297.885559 184.992966 96.398224 185.962936 123.766563 186.971085 245.837631 188.016953 25.889393 188.964828 77.104767 190.031738 325.07135 192.082703 34.124577 196.030487 68.754272 196.04216 5399.445801 197.041382 81.667709 208.04187 150.779388 210.058502 769.385681 222.056778 30.239016 226.052872 39.869495 236.070633 102.178894 244.004059 229.978119 246.003799 113.793228 247.060791 31.617559 253.077057 49.47805 254.083633 407.698547 255.009033 1601.053467 257.006683 335.997192 267.008362 102.885719 283.034393 55.167938 285.035217 37.115791 311.031708 34.882145 436.060181 16.628515 436.065552 453.338654 437.056519 72.182892 438.062592 201.712936 440.039398 39.678711 440.048889 225.624435 462.044098 1887.926392 462.059509 49.606876 464.041504 685.847412 464.098694 273.833435 466.091949 201.052628 480.05484 737.414612 481.059753 53.357147 482.053131 345.289307 501.60144 27.812473 508.085938 11667.9375 508.116974 97.005867 509.132874 31.628862 509.952789 14.041174 510.08374 5969.321777 END IONS BEGIN IONS TITLE=CCMSLIB00016268769 PEPMASS=390.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLPG0492 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)N(c2cc(C(F)(F)F)c(C#N)cc2)C(=O)C1(CO)c1ccccc1 INCHI=InChI=1S/C19H14F3N3O3/c1-24-17(28)25(14-8-7-12(10-23)15(9-14)19(20,21)22)16(27)18(24,11-26)13-5-3-2-4-6-13/h2-9,26H,11H2,1H3 INCHIAUX=VAJGULUVTFDTAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268769 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268769 SCANS=4870 43.019215 20.725971 65.039627 58.824085 77.038887 53.125504 79.053436 34.386734 91.054298 836.546814 103.054016 66.930367 104.048218 83.929558 117.057564 322.203278 118.064568 658.197754 132.079803 220.4048 150.090988 208.260971 167.041016 33.882793 287.079254 21.394033 340.089478 63.032383 359.08963 39.92767 360.09729 1063.90918 370.097504 26.997236 390.106964 37.959827 END IONS BEGIN IONS TITLE=CCMSLIB00016268770 PEPMASS=436.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=aztreonam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O INCHI=InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25) INCHIAUX=WZPBZJONDBGPKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268770 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268770 SCANS=4871 56.015182 207.193893 99.000793 71.830818 100.009094 747.673645 108.056587 145.343857 125.002625 735.643433 126.012207 2194.86377 127.019981 2626.414551 142.006989 202.327393 183.032578 595.80304 210.020996 1917.6427 227.022034 587.300964 269.065552 204.350723 313.061768 1019.716125 END IONS BEGIN IONS TITLE=CCMSLIB00016268772 PEPMASS=342.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=naltrexone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1 INCHI=InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2 INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268772 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268772 SCANS=4873 39.025085 351.028107 44.051636 120.429604 53.040119 667.515808 55.016342 271.197815 55.055443 13713.442383 55.059929 100.419556 55.06398 57.8018 56.051361 178.398987 67.055084 196.519653 68.049881 368.214752 69.033447 53.350201 70.065788 85.68116 79.056122 57.102303 80.049507 414.058411 81.069427 252.809433 82.065361 83.356285 91.053841 164.221786 94.029793 92.7024 94.066612 60.674511 96.081001 77.004822 98.096275 213.462723 106.067116 30.894596 107.049713 72.615341 109.065117 216.780807 110.096466 190.003235 115.055817 174.670731 118.062172 230.443359 120.077728 44.536827 122.096626 150.721848 128.051422 114.479637 131.048004 75.01738 131.073654 31.696419 132.081223 77.359436 134.056732 86.59317 134.062668 96.622513 143.085754 172.702209 145.066483 244.044266 147.043671 155.620407 147.068024 321.52951 148.077728 263.737854 150.089645 57.686787 152.062714 111.846153 153.070267 380.421448 157.063049 166.280884 158.094559 42.711037 159.08075 130.857025 160.075836 199.798798 161.059616 745.681396 162.09079 82.282768 166.086288 43.018879 167.086426 225.317551 169.064316 149.476578 171.080566 128.41864 172.082916 32.611168 173.059708 407.312378 174.05368 156.651291 175.076401 167.747208 177.09314 67.002113 179.083572 129.027771 181.065674 426.145172 182.096863 249.186295 183.081268 221.980499 184.049667 34.000175 184.0737 167.863632 185.05957 327.311584 195.076859 110.200912 196.075745 71.314262 197.059265 137.376633 198.064423 142.857132 198.095016 66.206367 199.074692 613.8302 200.107285 88.270081 201.114731 199.16803 207.081589 147.443039 209.095978 201.62941 210.088745 124.53701 211.075638 311.651184 212.069977 894.311707 212.096832 95.716682 213.090134 245.270935 215.069382 333.993011 216.101562 76.766487 222.093094 178.453308 223.076019 113.791672 224.105865 95.736664 225.085754 134.025589 226.090836 237.470276 227.069916 494.573059 227.10881 262.837067 228.102219 1336.116699 236.110992 152.805023 237.091248 151.117996 239.067917 77.31575 239.10643 56.602486 240.102493 305.579315 241.087997 110.36689 242.117157 266.854095 243.105576 72.991173 250.123871 26.615488 250.159164 50.576221 252.100388 550.91394 254.118561 149.311966 255.102325 139.292557 256.106628 23.529463 264.103027 206.674713 264.139374 105.959206 267.125427 5525.446777 267.137177 133.124573 268.097382 176.431534 269.114563 209.760086 270.111938 6420.628906 278.115173 96.324455 278.154602 36.202496 280.135101 51.655888 282.104858 146.431305 282.114899 1055.183716 282.148987 4057.898438 282.174652 25.195833 294.15155 135.250763 295.132721 186.284927 296.163055 283.094452 306.150299 156.5952 310.140411 45.334026 324.139923 120.438728 324.148071 42.408466 324.159424 29186.050781 324.179016 278.165253 325.114655 23.811586 325.146698 48.562943 342.157898 35.855938 342.169952 6543.640137 343.1586 36.606159 END IONS BEGIN IONS TITLE=CCMSLIB00016268773 PEPMASS=397.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL24000018 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1CCN(c2cccc3c2CCCN3)CC1)NC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C23H29FN4O/c1-17(26-23(29)18-7-9-19(24)10-8-18)16-27-12-14-28(15-13-27)22-6-2-5-21-20(22)4-3-11-25-21/h2,5-10,17,25H,3-4,11-16H2,1H3,(H,26,29) INCHIAUX=BDDFEQFVHCBSAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268773 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268773 SCANS=4874 95.030663 54.967716 98.096115 113.723801 123.023819 2391.375 180.082428 2496.07373 218.165039 116.519112 397.239868 187.010681 END IONS BEGIN IONS TITLE=CCMSLIB00016268774 PEPMASS=382.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTP-4819 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1 INCHI=InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26) INCHIAUX=ICULFJDHZQTNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268774 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268774 SCANS=4875 61.400955 11.0 70.066338 74.0 84.082649 123.0 92.048317 85.0 95.048355 63.0 211.094864 97.0 213.100861 97.0 227.031982 100.0 231.111694 109.0 249.121552 595.803162 253.097031 93.0 259.875702 73.0 271.109558 101.0 322.151886 46.0 346.149567 74.0 348.113068 81.0 348.157043 55.0 352.163239 123.0 364.166443 151.0 365.697998 34.0 381.295715 79.0 382.175018 2349.455322 382.210175 57.0 383.688538 30.0 384.128571 22.0 384.772186 27.0 696.072571 81.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268775 PEPMASS=331.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PKI-166 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Nc1c2cc(-c3ccc(O)cc3)[nH]c2ncn1)c1ccccc1 INCHI=InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24) INCHIAUX=XRYJULCDUUATMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268775 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268775 SCANS=4876 77.039169 1537.68689 79.05484 2742.344727 95.049507 139.07637 103.05381 2005.615479 105.069862 15011.076172 106.038292 128.891998 131.048965 361.384888 155.06131 215.617706 156.044632 859.439697 183.053955 571.608643 185.069565 191.738815 200.081467 479.284668 210.064789 800.571472 226.083603 151.100311 227.080597 109.749207 227.092606 13148.219727 227.110977 122.406235 228.086426 61.411659 331.153351 195.189789 END IONS BEGIN IONS TITLE=CCMSLIB00016268776 PEPMASS=513.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL470856 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Sc1c(C(=O)NS(C)(=O)=O)ccc(-c2ccc(CCNCC(O)c3ccccc3)cc2)c1 INCHI=InChI=1S/C27H32N2O4S2/c1-19(2)34-26-17-23(13-14-24(26)27(31)29-35(3,32)33)21-11-9-20(10-12-21)15-16-28-18-25(30)22-7-5-4-6-8-22/h4-14,17,19,25,28,30H,15-16,18H2,1-3H3,(H,29,31) INCHIAUX=HXFKZSVPCHUKBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268776 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268776 SCANS=4877 41.04018 74.687782 43.019772 363.639954 43.05545 129.261414 58.066418 762.143677 58.996506 52.471653 69.034286 127.557068 73.011192 80.055077 75.027603 65.046036 78.985039 752.185303 91.053024 354.325378 93.069168 57.550045 103.053734 345.969208 105.070999 502.270813 115.056442 100.436798 120.081459 233.675064 121.989998 185.773987 132.079865 348.683563 141.069 58.844967 153.069794 86.556877 155.085617 82.79258 165.069748 595.146545 178.077164 2666.598877 179.098923 46.107883 180.093277 5576.630371 180.106781 38.315487 181.101425 110.548943 190.063629 189.141022 191.082031 69.108612 193.097717 33.872707 199.058655 92.379547 204.081985 196.37764 204.095718 149.979904 205.067459 76.293938 205.083801 39.246964 205.089203 916.85437 206.107834 170.961182 207.080597 233.06546 211.033264 43.530804 211.050751 200.055374 211.057419 1474.396973 213.035965 24.381554 213.073151 2684.291016 215.069107 49.269524 219.119247 67.981773 220.123123 97.551079 222.048569 135.139252 224.083496 34.1385 237.059753 19.883949 237.07225 774.424866 238.063416 115.705528 238.078857 130.91716 239.052689 4479.351074 239.067215 48.922813 239.073654 15.644031 239.089676 790.690002 239.106903 43.032822 246.128693 31.887564 247.106155 44.343388 248.120758 24.42642 251.087875 168.399017 253.105408 264.117859 254.063339 1040.623657 254.112808 283.411255 258.066833 48.32822 263.088684 2574.508545 263.11203 47.830799 279.085022 42.008789 280.092773 109.142464 280.11499 1224.057129 281.098816 2438.339355 298.115631 109.609184 298.126312 4228.651855 299.110413 574.639587 299.136108 97.696136 299.353027 13.952765 301.078369 105.603195 308.129791 47.553562 334.044739 112.608559 334.056458 1450.067017 336.054443 47.916042 341.098785 90.721214 358.094879 109.140617 358.127838 86.550377 373.138336 164.896667 376.013672 28.850698 376.103607 23652.757812 376.125397 187.292557 376.179077 24.20731 376.271973 46.190701 377.083344 18.428028 377.302948 22.299051 379.099396 99.058647 380.234314 21.641468 383.167236 40.030525 399.189331 126.867203 400.173065 237.780594 403.118256 298.244537 404.110199 104.217476 417.199799 2154.239746 418.186462 348.669769 453.115204 52.34919 453.129242 117.68531 495.158173 207.900513 495.177734 7504.599121 495.204315 66.476227 497.200684 66.39325 513.183472 22.591711 514.193726 38.930756 END IONS BEGIN IONS TITLE=CCMSLIB00016268777 PEPMASS=403.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PA1343 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23) INCHIAUX=CNSIELLVDSSIAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268777 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268777 SCANS=4878 68.995308 1698.100586 83.029465 119.426949 97.044281 136.404938 109.044762 4863.097168 127.034416 221.692459 174.910126 81.979973 175.036209 20313.615234 END IONS BEGIN IONS TITLE=CCMSLIB00016268778 PEPMASS=526.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odanacatib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(F)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33) INCHIAUX=FWIVDMJALNEADT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268778 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268778 SCANS=4879 39.024498 98.035645 41.041523 81.892136 42.03643 77.928062 50.951733 24.383528 55.057457 42.633915 56.050407 218.463318 65.039696 192.100311 67.055008 3637.160156 67.060776 96.830856 68.049675 75.611313 68.056992 61.927383 69.070618 130.83107 77.039986 32.47097 79.055092 98.982338 80.049934 99.070107 81.03463 47.364712 81.04908 25.26589 81.070389 204.231003 82.06675 44.746086 83.060555 301.583496 91.054497 156.004684 92.051086 44.073311 93.056931 68.565529 93.071861 149.518036 94.065407 117.569603 95.049301 7839.614258 95.059402 80.082298 95.065201 51.923489 95.085541 26.624794 96.057205 117.805733 96.080254 61.823704 105.045212 46.081181 105.069397 92.731438 106.064812 88.108719 107.061844 57.627159 107.072472 63.362568 107.08535 258.141602 108.055801 25.959988 108.080788 174.419174 109.064743 108.009575 109.089272 49.673786 110.059387 39.991817 115.052826 48.290421 117.057426 52.028969 117.069481 59.20871 118.066193 58.903629 119.072243 107.62928 119.079628 37.984417 121.076019 20.533398 122.059052 116.996513 122.096283 499.3815 123.07962 20.182905 131.059662 34.487488 132.080872 209.005859 133.086426 111.874504 134.049103 36.017151 134.097153 242.696167 135.052155 47.969814 135.067169 26.814453 135.098907 53.828667 136.061615 24.930664 137.059662 143.148605 137.072998 34.021152 147.054962 24.532707 147.092865 51.523972 148.06282 30.408306 149.106888 463.353607 149.114136 45.441959 150.091324 1772.54895 157.074097 25.109909 162.07843 59.652554 163.04953 32.737804 165.067657 91.040695 175.085999 19.211376 177.10202 3277.829346 182.096329 119.497658 201.070999 103.522911 202.075455 38.126808 222.057068 42.121967 222.065659 623.851807 234.065292 191.156189 235.071365 23.261292 250.060471 1660.960327 250.078201 49.047287 251.070755 116.036804 263.043427 28.340355 263.053192 407.611145 264.049683 55.853668 313.016754 33.966267 313.02475 26.098547 313.050415 49902.40625 313.071167 548.649902 313.993561 28.868927 314.020874 22.654158 314.041107 30.12467 314.073547 99.608139 314.206146 32.312763 314.423218 21.768847 315.048218 1184.746948 315.114807 20.586889 330.076874 224.640274 340.058685 241.127228 340.063721 61.548035 341.063873 103.073418 396.123932 1119.610107 397.113953 39.642559 416.132812 101.418549 417.129822 23.420122 450.105988 33.32724 450.118011 81.302559 END IONS BEGIN IONS TITLE=CCMSLIB00016268780 PEPMASS=365.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vapendavir [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268780 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268780 SCANS=4881 81.069984 92.0 83.084145 244.0 97.064796 119.0 105.069969 87.0 107.04702 114.0 107.088722 106.0 107.747971 56.0 122.102997 77.0 123.118629 64.0 153.05426 114.0 175.147003 120.0 197.126648 75.0 346.251862 56.0 366.199768 110.0 366.307983 95.0 495.441467 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268781 PEPMASS=409.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=beclomethasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 INCHIAUX=NBMKJKDGKREAPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268781 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268781 SCANS=4882 46.066517 73.3433 123.042862 109.235641 177.088593 35.403008 179.06781 91.641716 181.083878 69.263893 193.083542 26.998417 205.120316 18.956474 221.116119 46.325378 223.093811 27.915274 235.132889 11.481339 237.111267 79.96154 277.143768 36.834869 279.156677 22.183498 294.135406 10.992524 295.154846 20.880024 335.149048 25.512014 335.179291 35.20195 335.18457 38.462723 341.148712 24.141447 349.197937 55.172134 351.179688 73.923248 408.213776 20.028517 409.147217 14.680196 409.18631 30.302433 409.219391 30.093235 411.200745 37.134338 END IONS BEGIN IONS TITLE=CCMSLIB00016268782 PEPMASS=437.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162749 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1ccc(C=CCC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)c1ncccn1 INCHI=InChI=1S/C23H21ClN4O3/c1-28(23-25-14-5-15-26-23)17-12-10-16(11-13-17)6-4-9-20(22(30)31)27-21(29)18-7-2-3-8-19(18)24/h2-8,10-15,20H,9H2,1H3,(H,27,29)(H,30,31) INCHIAUX=UVRQUYCEOIBPPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268782 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268782 SCANS=4883 74.014427 55.208973 75.022514 131.891815 91.05407 187.375229 93.033669 297.407135 93.068962 106.859909 108.054337 151.486176 109.063789 249.389008 110.999336 2325.109619 112.997345 163.628006 115.05407 1436.732422 116.947159 31.551693 117.055656 106.299469 117.069496 1379.99292 121.041634 96.426804 125.017761 42.9118 128.062363 77.646935 129.010361 147.180954 129.070679 281.35022 130.012375 40.801441 130.063812 286.901184 131.071442 340.915375 133.063232 76.560059 134.070618 459.312714 138.994263 37085.175781 139.006561 574.872925 139.839905 24.550232 140.028397 24.838631 140.037506 45.296043 140.991226 4469.191895 141.005157 151.173981 143.07019 57.570438 144.080811 178.558594 146.070969 57.050411 146.096161 798.639404 147.078308 426.289062 156.021454 60.425064 157.086517 73.26384 158.095154 53.425407 159.103607 115.202911 168.06694 28.622574 170.069138 89.15509 180.07428 73.565346 180.080795 108.175957 182.070786 86.94899 183.077423 69.635117 183.088531 79.085129 184.087112 446.954071 184.100296 18.684412 186.10112 725.223816 195.09317 81.087402 198.104614 158.010864 208.017075 97.225998 208.050674 65.060822 208.085907 359.093933 210.103073 2228.673096 211.098953 38.391808 212.116226 358.933807 219.091736 119.588005 220.079254 93.436043 220.087662 670.490051 223.109787 470.475647 224.046951 76.856422 224.117966 7017.881836 224.12677 50.918907 224.134918 113.618736 225.116211 350.784546 225.933212 13.070121 236.118256 5312.277344 238.13324 1838.584229 251.130417 28.746632 252.041595 185.473465 253.14473 1401.053711 254.129059 414.399872 254.143967 103.411453 264.110626 265.780151 282.123016 456.270172 282.127502 71.492088 283.12146 24.147947 297.137024 134.255005 310.089661 57.027683 324.090485 61.266171 363.113403 53.550316 391.131836 198.236938 393.148254 177.3461 419.121094 65.173317 437.117126 28.575407 437.136475 1328.364746 END IONS BEGIN IONS TITLE=CCMSLIB00016268783 PEPMASS=571.807 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IOPANOIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O INCHI=InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) INCHIAUX=OIRFJRBSRORBCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268783 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268783 SCANS=4884 57.033371 66.833221 93.05777 508.420776 104.049454 57.597752 105.052414 105.523438 105.057625 232.507462 121.05217 423.488251 145.088562 293.480286 148.076614 208.562531 163.062866 986.939941 163.09967 500.013763 173.083344 194.785858 176.070953 536.363953 191.093491 1082.370239 231.961273 1542.964478 247.95694 2843.375488 275.955078 99.138962 290.00238 1252.822388 317.998718 6489.424805 358.853333 70.962677 358.865967 1036.547241 398.859833 201.442917 444.902649 2761.562988 END IONS BEGIN IONS TITLE=CCMSLIB00016268784 PEPMASS=454.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CEFIXIME [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27) INCHIAUX=OKBVVJOGVLARMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268784 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268784 SCANS=4885 43.029484 688.875 44.979549 1214.973633 53.038811 342.538452 55.028805 232.718979 56.013454 203.428314 58.029411 133.881363 59.990108 161.829086 65.038307 273.118408 66.032547 76.206268 67.030037 232.938232 67.053909 116.242393 69.044991 148.564362 70.028137 58.260609 71.990036 1107.553833 74.005417 210.467712 78.034439 436.931152 80.04969 1611.329346 80.056801 130.852356 81.045204 73.154343 82.066559 72.09388 83.989944 301.309967 86.006592 201.958984 92.049454 558.551025 94.065491 116.407814 95.02346 110.289124 95.048569 102.394272 96.043335 67.22818 97.00985 592.405884 97.993423 224.045746 99.001457 1691.576782 99.985252 833.561707 100.996216 61.451202 102.000961 854.927307 104.035042 178.98526 104.049713 81.903549 106.028961 385.357788 107.060616 270.627808 109.01104 160.343033 110.005539 168.742508 110.058632 83.156525 111.026077 273.365265 113.01857 192.219849 114.012634 523.778137 117.043983 217.614105 119.06031 687.449646 120.043922 261.500336 121.010696 129.022598 123.014931 185.216232 123.99794 94.800682 124.009964 529.92865 124.022018 839.713928 125.004189 4428.710938 125.017258 92.846298 125.979973 63.860622 126.002266 223.926544 126.011963 12629.868164 126.022392 104.415924 126.055649 105.408249 126.804893 15.934289 126.995369 119.958496 126.999649 149.10675 127.00872 373.225311 127.97966 200.24408 130.972382 64.584908 133.053986 94.216057 135.055725 318.075256 136.021835 591.897766 137.070404 105.725403 138.012329 360.58725 138.036667 387.06662 142.007141 1756.170898 142.971252 89.048828 144.986496 123.334465 147.054596 405.567261 151.005951 51.345802 152.016022 3873.148682 154.008163 146.727097 155.040085 99.611923 161.03656 99.790367 163.032166 193.140106 164.017044 411.672943 166.030884 1891.292236 168.021393 200.541199 168.976196 101.13295 170.027328 806.393616 172.017731 623.130432 172.983734 48.294323 175.048523 130.964966 179.027222 195.003586 181.016464 170.435303 182.026108 983.610657 184.000153 53.595741 191.027893 105.424965 193.017365 246.822281 194.00322 54.044178 198.003372 98.593872 199.9944 492.220215 200.012054 573.427002 207.019623 286.022949 207.039154 75.421257 209.013123 1543.788574 209.03038 140.327789 210.019821 2058.28125 211.00853 45.189247 211.993134 53.341404 212.015015 48.992348 224.991486 63.179424 225.99826 536.823914 227.005249 1044.131958 227.024353 362.079651 229.000336 140.432053 240.036057 67.396988 241.039352 791.932495 245.034058 175.93335 245.0495 82.205605 252.983856 243.7603 259.063751 123.720665 260.006256 55.81358 263.041351 120.645996 268.024933 234.227432 274.010895 105.864326 285.028809 634.562195 291.035645 115.516487 301.005188 440.608093 310.992615 32.303265 329.001038 191.860336 END IONS BEGIN IONS TITLE=CCMSLIB00016268785 PEPMASS=476.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CEFIXIME [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1 INCHI=InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27) INCHIAUX=OKBVVJOGVLARMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268785 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268785 SCANS=4886 123.98278 216.897812 134.980072 73.442543 147.992264 139.938614 204.026871 46.614407 231.999695 105.820709 248.98465 230.488571 275.972992 124.903328 325.000092 118.631027 END IONS BEGIN IONS TITLE=CCMSLIB00016268786 PEPMASS=557.755 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acetrizoic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) INCHIAUX=GNOGSFBXBWBTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268786 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268786 SCANS=4887 43.019917 80.10881 106.029205 67.776436 133.052399 1444.577393 177.043076 34.137871 257.942322 226.372375 303.903992 24.882214 303.946106 6376.448242 303.959229 92.249336 384.843231 596.401123 388.84079 1639.529419 411.831726 39.209854 430.848511 477.026367 430.872681 40.989365 539.744812 47.210674 END IONS BEGIN IONS TITLE=CCMSLIB00016268787 PEPMASS=579.737 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acetrizoic acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I INCHI=InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) INCHIAUX=GNOGSFBXBWBTIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268787 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268787 SCANS=4888 126.976425 11.0 579.718689 61.0 579.73999 122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268788 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bucumolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2ccc(=O)oc2c(OCC(O)CNC(C)(C)C)cc1 INCHI=InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3 INCHIAUX=CIJVBYRUFLGDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268788 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268788 SCANS=4889 38.596127 88.372856 39.023357 204.380829 41.038925 805.145691 44.049503 143.290833 51.02227 92.238594 55.022747 91.962357 56.049599 14108.699219 56.057991 143.366562 57.033482 159.674896 57.058666 307.293518 57.070053 3939.756592 57.080029 172.586227 67.017265 424.784943 74.05999 2151.305908 77.038406 1953.330566 79.053818 1013.510803 91.053795 2288.63208 91.061783 121.730179 93.06945 565.035339 95.050186 62.122761 102.046501 552.906189 103.054123 15931.085938 103.063339 43.388485 103.073128 53.131374 104.064346 160.030182 105.069908 3271.581787 115.053688 637.746216 119.048424 514.627136 119.085686 827.945862 121.064537 5391.464355 121.074867 158.429199 127.054665 73.367676 128.061188 363.004089 129.069962 1175.687988 131.048935 10400.486328 131.059311 171.630493 131.085571 317.439331 133.065094 1485.776855 141.068069 95.137619 144.055557 153.394958 147.044159 554.986877 147.08046 376.231659 149.060181 702.399963 157.064987 156.498932 159.035645 97.648499 159.04361 5296.856934 159.056274 179.402176 161.059845 665.038025 173.060089 17.96793 175.037308 338.392731 175.075928 73.950989 177.054382 19217.060547 177.07074 43.982491 177.642487 10.944571 178.090637 36.640251 185.059296 64.244812 187.075302 475.018921 189.054474 3283.333496 203.070084 14877.583008 203.087952 40.04985 203.105362 26.88232 204.340027 27.98888 215.07135 665.424622 232.096954 1346.379395 233.078995 144.938507 250.093628 57.131512 250.107101 11648.975586 250.126862 73.350624 251.216766 25.235415 251.249115 16.960728 306.173889 63.823235 END IONS BEGIN IONS TITLE=CCMSLIB00016268789 PEPMASS=360.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTP-4819 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1 INCHI=InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26) INCHIAUX=ICULFJDHZQTNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268789 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268789 SCANS=4890 43.054264 119.968155 56.049763 310.102692 68.050964 290.649689 70.056107 108.068024 70.065071 42020.632812 70.074661 467.014221 70.475716 20.859619 70.692116 60.714905 70.708015 27.063692 70.875839 71.195412 70.936577 18.674395 71.062332 385.639496 71.22525 42.004333 82.063934 163.764084 84.080894 1214.119751 91.054588 1071.51062 98.058754 54.40815 100.074814 86.678726 112.07547 333.153381 130.08577 2838.479492 203.118378 967.652954 227.138794 545.974487 231.112656 124.723572 253.117294 351.052002 END IONS BEGIN IONS TITLE=CCMSLIB00016268790 PEPMASS=467.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=294623-49-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1 INCHI=InChI=1S/C24H30N6O2S/c1-29-13-15-30(16-14-29)23-27-20(17-33-23)18-5-7-19(8-6-18)21(31)28-24(9-3-2-4-10-24)22(32)26-12-11-25/h5-8,17H,2-4,9-10,12-16H2,1H3,(H,26,32)(H,28,31) INCHIAUX=FIVYCSWOCXEWSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268790 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268790 SCANS=4891 58.06525 7609.142578 83.07373 584.039673 84.080719 10571.59375 91.060074 79.412613 135.024368 415.47226 175.033844 827.810059 229.032074 176.604965 229.042953 3035.305908 285.079102 269.98349 286.100647 14406.893555 303.128693 2485.217285 326.132996 4457.276855 354.13736 57.591511 383.190613 8597.461914 383.217865 44.888302 410.164978 9786.751953 411.184082 513.590698 436.179291 642.513794 467.222015 38275.824219 467.271515 19.839672 END IONS BEGIN IONS TITLE=CCMSLIB00016268791 PEPMASS=475.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-2327 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)c1ccc(C(c2cc(N)ccc2)N2CCN(Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C29H35FN4O/c1-3-33(4-2)29(35)24-12-10-23(11-13-24)28(25-6-5-7-27(31)20-25)34-18-16-32(17-19-34)21-22-8-14-26(30)15-9-22/h5-15,20,28H,3-4,16-19,21,31H2,1-2H3 INCHIAUX=XGFLMBBZEPJGHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268791 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268791 SCANS=4892 44.013157 2184.390381 44.021793 155.981201 72.036369 46.783562 72.04425 9552.981445 72.05114 82.676468 72.055588 53.15588 72.081299 548.75116 74.096779 145.842926 93.070076 161.054901 94.063858 30.963688 100.075325 7074.223145 100.08773 19.725643 101.072472 118.205544 101.315514 11.031194 106.064919 952.056213 109.044037 168.428497 110.060402 48.549961 115.052689 140.99585 117.070763 167.138702 118.064079 181.114105 120.948708 25.622658 124.076141 89.859535 129.068024 77.370453 132.080185 82.601562 142.065155 66.931854 144.081085 265.817261 146.059845 108.962433 150.090302 161.088882 153.07016 61.474026 164.063278 86.540298 165.069351 1447.414307 178.082642 60.673889 180.080734 5489.474609 180.091385 123.160973 181.10405 44.211693 182.082199 17.030638 182.088455 141.807587 182.095978 5571.378418 182.105484 144.59935 182.119537 98.231934 193.064728 53.606319 194.097473 35.681179 208.075363 5947.069336 208.095535 18.935741 208.112015 222.311569 210.091995 270.686523 210.12706 1794.457275 236.108887 114.685402 252.127228 266.609528 253.169815 110.608269 254.171753 116.391747 281.150452 56.26783 281.164734 28666.740234 281.18335 117.870911 281.188538 17.240318 282.184479 27.407492 282.192841 10.523285 283.090607 22.590118 283.417206 16.27409 END IONS BEGIN IONS TITLE=CCMSLIB00016268792 PEPMASS=382.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=azelastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3 INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268792 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268792 SCANS=4893 39.023617 145.079605 41.0392 111.539902 42.033676 400.701965 44.049667 1049.820068 53.038727 390.976562 55.053932 434.019257 58.040047 50.422024 58.065151 10649.78418 58.074558 117.375046 58.451393 13.216314 59.073002 37.507732 65.038467 173.023331 69.058441 91.018456 69.069504 495.863861 70.065033 1721.586548 70.074493 33.572006 77.038315 262.744568 79.054527 2191.071777 81.069748 5357.091309 82.065292 197.067627 84.080833 4344.963867 84.086823 110.474571 84.091347 33.420616 96.080696 73.716621 97.087845 304.160217 103.054237 414.032867 110.096535 238.356033 112.099968 20.976648 112.112061 28605.470703 112.123199 144.455338 112.135521 55.21204 112.182907 27.906729 112.211411 12.456457 112.848022 23.372952 112.945396 11.531565 113.003487 20.509512 113.130417 48.262157 125.015129 723.987793 131.047226 96.198479 132.04425 41.86261 159.054504 545.286255 271.062836 1318.446533 272.07132 113.400391 309.076538 162.459808 351.117249 24.199831 351.12738 561.329346 382.15271 91.963081 382.16806 2032.512573 382.312073 15.491338 END IONS BEGIN IONS TITLE=CCMSLIB00016268793 PEPMASS=473.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=remogliflozin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3 INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268793 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268793 SCANS=4894 185.04129 55.667442 310.163757 111.427124 311.172577 1495.927612 473.21228 144.230881 473.225342 1216.284546 END IONS BEGIN IONS TITLE=CCMSLIB00016268794 PEPMASS=451.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=remogliflozin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3 INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268794 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268794 SCANS=4895 41.03904 442.186188 43.054417 427.395813 45.03389 100.027489 52.018017 73.33506 57.037312 84.749123 57.04467 377.115509 57.049576 84.645515 61.029446 67.142456 68.048828 123.971062 83.060005 340.26236 85.029037 290.23764 95.048172 147.254288 107.048759 535.095154 111.028015 97.123184 111.039452 75.941704 111.055367 53144.09375 111.066902 444.813232 111.719193 40.173729 111.963921 12.074364 112.052048 303.556763 112.224701 35.310055 153.083618 22.442673 153.102127 28479.681641 153.118332 99.311279 154.309784 36.563816 154.326614 17.312479 289.190582 13489.197266 289.206421 95.053185 290.208466 79.647896 291.268799 15.132881 291.856781 13.69261 END IONS BEGIN IONS TITLE=CCMSLIB00016268795 PEPMASS=383.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vapendavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2 INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3 INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268795 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268795 SCANS=4896 42.034344 132.424545 44.050308 29.296602 53.026051 76.449944 54.039051 46.923264 55.042229 167.537033 55.053986 88.708488 56.049553 235.779633 67.041298 74.415398 67.054459 105.51741 68.049629 389.43869 69.070686 60.178177 70.064964 65.345673 77.038986 33.949444 78.034393 68.731583 79.029099 79.644997 79.053627 46.576435 80.049683 143.919449 81.049248 71.349686 81.057663 458.975189 81.068855 82.154739 82.064911 1304.694214 83.060638 65.787575 83.072525 373.625641 93.044388 89.176201 94.052551 892.056335 94.065239 262.274902 95.059998 1084.889404 95.072067 64.299644 95.084846 56.069889 96.080856 261.204071 98.096336 55.023384 104.050102 31.221163 106.051849 36.176674 106.064789 46.220406 107.05938 132.636551 108.066994 485.815033 108.081268 98.211731 108.085129 13.765709 109.06353 787.999817 109.075462 348.208496 110.096794 293.343475 112.111702 843.702698 113.110977 37.429726 119.060799 73.523308 121.07576 989.539551 122.071068 1723.670898 122.083672 1198.883423 122.093712 79.638901 123.101395 22.604441 131.05806 42.158604 132.079742 38.610661 133.075516 76.006538 134.071091 1147.905884 134.084351 173.086899 134.090652 31.52651 134.973236 38.038086 135.092682 380.712402 136.086273 949.489868 136.099762 136.476746 147.079422 77.512985 147.090744 142.159149 148.087067 1574.037231 148.096497 105.629044 149.107864 52.867676 149.120346 48.709114 150.105911 54.305542 151.026093 27.596313 152.032684 57.881393 160.098831 36.54818 161.107132 76.542778 162.04126 44.620956 162.101624 719.718933 163.122711 159.78569 174.104599 29.852648 175.104767 40.219597 176.118408 1468.317383 177.117615 92.164688 190.133499 423.513611 191.141937 39.894173 204.149445 1334.914185 220.142776 45.887131 232.180725 53.291912 261.121368 126.247955 339.173523 39.702351 339.186462 19.395073 353.163452 48.311016 355.161682 84.576851 355.176178 3868.980225 383.207428 2201.550049 383.238831 61.862419 END IONS BEGIN IONS TITLE=CCMSLIB00016268796 PEPMASS=389.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163299 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccc(C(C)=O)cc3)c(F)c2)C(=O)O1 INCHI=InChI=1S/C20H18F2N2O4/c1-11(25)13-3-5-14(6-4-13)19-17(21)7-15(8-18(19)22)24-10-16(28-20(24)27)9-23-12(2)26/h3-8,16H,9-10H2,1-2H3,(H,23,26) INCHIAUX=XGCGEIXYJJMJFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268796 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268796 SCANS=4897 43.018181 135.195953 56.049644 964.749756 244.090759 107.626907 260.087036 281.336517 347.121307 64.752396 END IONS BEGIN IONS TITLE=CCMSLIB00016268797 PEPMASS=374.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Endoxifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1 INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3 INCHIAUX=MHJBZVSGOZTKRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268797 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268797 SCANS=4898 42.034523 460.376404 43.041878 566.01886 56.049427 1183.247437 58.038223 18.760048 58.052658 74.823669 58.065151 21616.146484 58.074268 154.128296 58.283703 11.75107 58.601753 16.466623 58.612553 10.72939 59.062599 47.570492 77.039055 270.213776 79.054192 91.61142 91.054115 1429.314941 93.069839 45.071873 103.053398 98.84758 105.069992 417.53244 107.04908 1181.459229 115.054451 204.664963 117.070358 259.396179 121.064751 257.269867 127.05442 233.81955 128.061615 706.980164 129.069946 2621.962891 129.077286 92.209373 129.097748 58.185608 145.064987 1660.995483 147.080688 47.101345 152.107056 931.802612 155.060654 131.009064 165.072586 114.922249 171.080338 20.7875 179.086487 51.526875 180.093796 41.071564 181.067551 49.548584 183.080368 211.376923 194.072571 373.921326 195.083649 209.677628 199.075104 178.142303 207.079788 284.245148 208.088333 424.24646 210.069046 86.342064 222.101517 59.568977 223.07753 71.894852 223.111893 1094.024658 223.119278 81.694092 224.081116 72.091057 225.090302 114.142601 238.095917 131.235519 249.126877 81.095177 270.102295 75.518524 287.105865 47.864223 301.118195 44.158203 301.123596 451.720123 316.135223 58.254269 316.144897 299.399963 374.210693 176.438797 END IONS BEGIN IONS TITLE=CCMSLIB00016268798 PEPMASS=392.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tonabersat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1 INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26) INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268798 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268798 SCANS=4899 43.017967 2933.514648 43.027725 64.892738 44.01318 116.826332 59.049267 1592.572021 59.057076 26.430204 107.047997 141.567902 128.989914 188.393906 131.084564 59.65134 135.079727 150.255737 149.059708 621.680603 156.984787 683.911926 158.981583 67.374168 159.078995 256.589966 161.059875 1015.326355 174.010696 56.309044 177.090866 5883.250977 219.100586 302.792114 END IONS BEGIN IONS TITLE=CCMSLIB00016268799 PEPMASS=364.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ozenoxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1ncc(-c2c(C)c3c(cc2)c(=O)c(C(=O)O)cn3C2CC2)cc1C INCHI=InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27) INCHIAUX=XPIJWUTXQAGSLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268799 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268799 SCANS=4900 196.076248 73.936691 234.111633 90.858559 235.085693 57.846474 249.103729 141.526306 249.12175 22.354582 262.11026 571.708557 264.114166 403.724213 264.147308 134.701584 274.109314 211.066422 276.112305 1202.886108 277.110535 19.179022 278.116028 96.743172 278.129028 4295.769043 289.132996 303.687317 290.128876 843.458801 292.143677 971.709717 304.145142 377.11554 320.125336 88.374588 320.175934 12456.135742 320.19278 111.309265 END IONS BEGIN IONS TITLE=CCMSLIB00016268800 PEPMASS=458.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diperdipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,22,25H,4-7,11-14H2,1-3H3 INCHIAUX=LBSRZVRITCRLIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268800 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268800 SCANS=4901 41.036743 526.842773 42.03149 78.788734 44.047649 762.96637 44.053371 99.993683 55.052773 1107.453857 56.047974 1729.43396 58.063522 877.497864 67.016655 1906.837036 67.025154 32.610546 67.053123 119.395767 69.068634 2895.250488 70.063583 78.322571 84.045403 73.672859 84.080063 1151.90979 104.024498 151.481903 110.096718 326.440369 111.044563 294.824829 111.61837 14.546023 112.037971 73.527138 112.111511 39943.457031 112.123924 187.87793 112.133133 30.107697 112.790894 33.749374 112.863503 10.84785 112.88076 12.299732 113.015396 32.482983 113.274452 30.293098 122.059212 149.277161 130.122253 11195.039062 130.9328 23.441641 150.052628 128.663528 151.061157 250.242249 167.075104 76.674202 168.080002 708.691284 171.103867 120.198929 174.051819 66.083229 176.031128 68.558327 179.094666 95.316231 182.088409 129.196777 182.096481 194.365814 183.104172 566.137756 183.111069 181.018127 198.090302 104.255394 200.032532 89.468994 201.076706 44.142582 209.085587 223.604385 210.090942 375.142639 215.093246 73.3946 225.077179 132.314026 226.086517 491.03894 242.083252 115.917839 243.087601 104.300163 253.074493 464.697693 255.075897 158.797714 255.089188 987.132996 256.079865 117.365013 282.111755 388.757324 283.07074 1276.393799 283.082092 61.698608 283.108093 152.547455 283.120422 1073.266846 300.074188 86.255249 301.081207 5257.344727 301.095032 118.52388 312.106293 593.88916 327.149261 23.883663 329.055359 11.481614 329.113617 44310.808594 329.13559 369.961639 329.750153 16.509659 330.297455 14.553966 331.3797 19.550358 345.10672 1026.159424 373.139435 5879.438477 458.228333 310.99939 END IONS BEGIN IONS TITLE=CCMSLIB00016268801 PEPMASS=457.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Osutidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1 INCHI=InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23) INCHIAUX=GZPOYVTZKHVRHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268801 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268801 SCANS=4902 44.047737 495.389313 61.010281 73.988701 81.03167 653.239868 85.03923 167.235046 88.020332 113.618462 91.053238 585.129944 95.048355 2515.17627 118.064491 107.27182 119.048141 382.507172 125.004944 4790.118652 127.02095 223.388535 136.075867 2437.388184 136.085327 54.221809 162.054657 685.266418 163.015259 154.179001 167.117661 62.978794 170.063492 930.341003 172.060654 47.057877 257.05838 947.272583 259.058228 34.527843 END IONS BEGIN IONS TITLE=CCMSLIB00016268802 PEPMASS=598.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(4R,5S,6S,7R,9R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-D-erythro-hexopyranoside [CCS=241.583]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO INCHI=InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3 INCHIAUX=WGUJDBLMJBJUQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268802 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268802 SCANS=4903 23.940647 44.992779 37.008606 22.9349 38.342426 30.218611 39.022179 80.930023 41.036991 552.797302 43.015537 39.389114 44.047241 260.905243 46.063339 161.279282 55.040649 78.904671 58.063614 1099.673462 59.047783 978.677551 59.053257 32.860466 69.032143 195.865967 69.036659 36.175613 70.063728 237.323578 72.080902 39.294838 72.086609 48.203056 73.051147 995.935547 73.059547 53.488098 81.069481 167.265717 83.047859 234.093185 83.084831 83.367867 84.080116 830.853394 85.028137 308.319946 86.059296 371.698364 86.066223 67.599442 86.096397 170.089218 87.043213 5239.941895 87.051651 79.778862 88.074883 17342.423828 88.086288 262.686218 88.155533 18.283787 88.16301 20.066412 88.347267 13.14285 88.353622 10.794832 88.943024 14.360174 91.052444 29.677912 93.068588 249.658707 96.080399 168.329437 97.06469 141.079712 98.060005 190.079437 98.095894 3738.193604 100.075462 1346.228027 100.08213 131.602753 101.045753 47.14241 101.077934 54.811047 101.082916 1541.470947 105.069824 120.593681 107.085663 73.657562 109.06385 29.301445 111.044388 150.506958 112.075035 355.874603 113.059013 65.116043 113.083328 42.296268 114.079483 63.077095 114.090599 2499.534668 114.102562 64.250946 115.091507 20.622303 115.098595 3003.917969 115.120972 22.515348 116.070335 6335.679199 116.082329 34.444592 121.064606 198.890244 121.100143 186.764694 126.090622 490.733063 127.098381 105.09108 128.106934 200.471664 129.054581 83.658684 130.086975 233.26326 132.101425 4699.145508 132.110657 64.269417 135.043106 36.456528 135.117813 53.048595 137.096054 80.71537 138.098984 87.625305 141.070801 55.99086 145.100922 284.87262 149.060516 49.359409 149.096466 102.206062 156.090378 41.975082 156.101685 2879.260498 156.116028 98.83165 161.096329 41.514423 163.06955 36.740456 163.112 65.995941 173.095795 83.338768 174.112503 14404.675781 174.135529 32.91457 175.079575 13.424409 191.102737 64.687813 192.124069 65.772034 195.121887 26.135057 207.135025 30.85099 END IONS BEGIN IONS TITLE=CCMSLIB00016268803 PEPMASS=558.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-771688 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1 INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38) INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268803 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268803 SCANS=4904 117.058029 293.071869 120.080162 122.634323 127.049515 436.669525 131.073318 384.517853 146.096191 15516.087891 146.112732 220.786407 244.144104 1879.88562 244.160202 89.489716 245.458054 46.131519 246.160263 37113.324219 246.178253 247.060669 247.111816 22.405777 247.49881 43.045708 248.410614 19.546644 270.094299 223.62413 289.165955 2324.027344 558.250183 432.401184 558.269043 61.460835 END IONS BEGIN IONS TITLE=CCMSLIB00016268804 PEPMASS=399.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sunitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3c2cc(F)cc3)c1C INCHI=InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) INCHIAUX=WINHZLLDWRZWRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268804 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268804 SCANS=4905 44.048817 124.954849 65.035957 52.091797 68.047859 84.049423 72.079414 221.742767 79.016151 74.335251 80.047981 122.485756 86.095177 34.583427 92.047882 65.673859 94.064835 170.422104 100.111282 1018.731018 100.119057 16.953674 105.056793 106.639259 106.064186 38.191395 107.072212 55.01442 108.043434 109.994164 119.060623 89.670525 120.043823 148.253632 120.054031 41.016472 133.051086 100.362335 133.066605 40.025051 134.059708 321.33606 135.046783 68.859184 143.117218 467.462524 146.04007 120.32019 148.055481 220.243423 150.03389 563.970764 169.043457 22.670858 174.072372 57.271832 176.0504 102.780365 176.094315 231.679489 183.061005 141.756912 184.054733 86.951675 184.063705 61.073467 185.061264 91.596863 185.073898 20.297529 186.072647 440.420471 189.045792 509.356506 190.063812 52.390041 196.048813 79.081497 196.056381 254.725891 197.062469 59.464508 198.054459 29.96978 199.078537 55.336605 200.086594 160.156326 201.045975 76.601753 201.056641 49.582878 202.064987 37.795498 207.092422 34.952076 210.072861 652.529968 210.08316 12.468893 211.069778 47.507896 212.072845 166.865784 212.085327 147.329849 213.086166 30.812103 213.095428 56.098259 214.065598 668.332703 220.056564 62.708351 222.06897 78.602814 227.09787 327.861328 228.083481 153.790161 229.080505 18.170357 229.086151 25.223103 237.08284 269.382416 238.06572 1032.616089 240.068588 295.382568 240.081818 99.482033 248.063461 38.016537 253.077789 70.122826 254.112289 99.703598 255.092606 1272.293091 256.098419 23.348618 264.093323 40.371609 265.076569 51.586712 266.087555 40.240448 281.071625 26.227448 281.094086 54.232983 282.104706 1099.892212 282.834717 38.225582 282.996582 14.959146 283.066864 43.441807 283.087769 50949.882812 283.119537 19.206657 283.328705 33.925072 283.576447 27.986254 283.587036 51.441013 284.076172 112.881912 284.30426 12.516334 284.486206 19.498667 284.559479 16.785934 284.661865 13.130456 284.86142 18.023977 284.873108 14.060251 304.156067 24.267601 311.109436 52.48914 326.085724 25.531523 326.129883 19479.287109 326.152496 64.322487 326.169464 16.321951 326.180542 14.828424 327.14563 121.42392 327.171265 34.61644 327.442444 14.62042 327.570129 16.540754 327.768127 13.513174 328.127136 113.489838 END IONS BEGIN IONS TITLE=CCMSLIB00016268805 PEPMASS=470.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=134742-19-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Oc2ncc(Br)cn2)ccc(NC(=O)NC(=O)c2ccccc2N(C)C)c1 INCHI=InChI=1S/C21H20BrN5O3/c1-13-10-15(8-9-18(13)30-21-23-11-14(22)12-24-21)25-20(29)26-19(28)16-6-4-5-7-17(16)27(2)3/h4-12H,1-3H3,(H2,25,26,28,29) INCHIAUX=JNGQUJZDVFZPEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268805 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268805 SCANS=4906 78.034225 28.840145 79.054749 175.165482 83.086067 30.367725 91.054344 1127.255005 118.064476 851.848816 120.080116 4657.930176 148.07547 30243.085938 191.081543 2508.918701 END IONS BEGIN IONS TITLE=CCMSLIB00016268806 PEPMASS=285.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nolatrexed dihydrochloride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19) INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268806 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268806 SCANS=4907 50.025864 96.0 51.033573 284.965942 67.048241 614.769897 77.043358 1075.894531 78.037842 755.444519 79.046814 2199.80249 80.054031 5665.16748 81.040466 103.195312 95.062622 820.877991 96.046455 454.397675 104.051483 1025.038086 105.036148 354.947235 109.012703 166.719315 110.007179 167.353973 111.015312 1850.637573 127.053467 138.767319 129.046661 283.431305 132.045288 1547.628906 132.069092 108.048004 134.007248 139.830704 136.020859 116.956024 148.020752 110.165993 151.062622 120.221329 154.06459 965.597839 156.053665 176.191284 157.040375 167.424698 161.016998 155.483322 164.011139 108.110664 164.018784 153.686691 166.065109 178.202637 169.073883 271.125336 171.027267 330.388062 173.027252 97.206665 175.074615 366.471985 186.036087 183.821198 189.012787 251.184677 191.028 81.269333 196.02153 213.106644 198.023941 152.007324 198.035583 857.600647 206.038574 390.903259 207.03418 133.214005 208.086716 90.855995 210.080673 55.0 213.049683 165.102615 215.039032 60.12532 223.032486 99.262001 225.036346 442.169281 226.051987 79.586662 235.071243 141.771347 236.080673 561.835327 239.050613 204.92598 240.058167 1238.66748 241.042953 1881.08667 242.07338 314.014648 243.060532 134.605347 250.044144 93.228653 252.100632 167.78508 257.087036 122.346649 267.069519 1251.375 268.053955 15763.882812 269.038544 105.06266 269.208191 30.730671 285.080414 14669.87793 END IONS BEGIN IONS TITLE=CCMSLIB00016268807 PEPMASS=443.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=95092-22-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1 INCHI=InChI=1S/C25H34N2O5/c1-26(13-9-18-7-8-21(29-2)22(15-18)30-3)11-6-12-27-14-10-19-16-23(31-4)24(32-5)17-20(19)25(27)28/h7-8,15-17H,6,9-14H2,1-5H3 INCHIAUX=JMBHTDWNBUZRFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268807 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268807 SCANS=4908 44.062557 57.546135 55.028282 39.096504 58.073044 69.915314 70.070526 65.44236 77.044296 37.559608 79.059181 330.695953 84.085419 126.958618 103.057297 199.359039 104.063721 91.763725 105.072006 694.87262 107.049019 67.297882 108.057594 54.804825 109.066566 59.731045 118.042 157.159409 119.050354 75.089111 120.056229 105.551643 121.066055 250.830124 130.06485 36.048038 132.08107 39.933765 133.065201 493.352509 134.058624 98.381378 135.082581 220.606201 142.066193 61.828674 146.059341 84.846542 146.065033 93.713219 146.071793 50.065475 148.052979 196.862579 149.05777 92.349747 150.067764 1888.305542 150.076843 26.762167 151.068481 73.505028 158.069199 60.233086 160.07608 1531.324341 160.088486 83.448265 161.055603 28.344646 161.08342 6229.291504 161.098557 193.576843 161.863632 16.745611 162.056824 88.834579 162.093704 18.138006 163.075867 96.030716 164.083755 510.444031 165.090958 3602.204346 165.101379 152.915741 172.09024 52.962624 174.092529 38.574154 175.062576 74.656502 175.076035 191.723618 176.070709 329.426514 177.078323 631.9729 177.091446 304.999939 179.071838 196.044479 188.06723 81.277313 189.079788 68.136452 190.048691 76.681671 190.080307 70.303268 190.085831 791.330933 191.071716 240.391479 192.075897 66.001717 192.10173 2639.503418 192.117096 38.184868 193.0858 113.650253 196.135651 69.119408 197.136978 58.68824 204.063812 105.030075 204.103683 83.529716 205.073944 861.585205 220.085587 64.375908 220.096802 15644.140625 220.111221 95.78112 220.1185 12.772702 220.1315 35.442822 232.097626 160.270889 233.103088 144.159088 246.103439 25.615606 246.11113 649.703857 248.068283 15.390655 248.093185 29.369585 248.128723 56981.324219 248.147781 537.300537 248.287048 10.409428 248.358688 27.740633 248.587082 60.919201 248.596756 50.774818 249.275024 16.60276 249.308853 27.003424 249.462708 39.625927 249.948212 15.881736 249.975983 10.326206 250.140045 62.6511 250.285614 23.333017 250.452148 15.51829 291.167999 53.107273 443.232666 60.265724 443.253357 915.322205 443.260681 12.937492 444.254974 13.799494 END IONS BEGIN IONS TITLE=CCMSLIB00016268808 PEPMASS=320.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cilansetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3 INCHI=InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3 INCHIAUX=NCNFDKWULDWJDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268808 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268808 SCANS=4909 81.037987 74.789818 83.064323 791.317688 91.060852 45.742283 114.047478 102.420296 115.055321 50.778522 127.055977 39.019089 128.061996 85.308441 129.069931 170.839828 141.057266 92.193794 141.069885 464.245514 142.078461 146.813461 145.08313 95.91275 154.063889 398.183044 155.086761 193.65152 165.071884 97.523537 167.072754 1358.308228 168.080505 3803.985352 169.080154 104.188797 169.096954 87.866737 170.094345 381.831635 179.783936 67.749985 180.080292 2351.962402 180.091721 116.719444 182.096283 2670.59082 183.10582 93.307869 194.096588 511.460449 196.060303 29.20027 196.111862 29701.984375 196.123962 180.168533 196.130569 131.095413 196.140289 19.794741 196.963028 19.700569 197.083191 1158.140747 197.130219 24.078024 197.233475 23.423664 197.39122 31.616493 197.83519 16.288994 208.112762 595.601746 210.088181 23.870159 210.101166 46.813042 210.127808 14509.664062 210.145401 25.358534 210.71405 23.076397 211.527069 21.997566 238.122589 7695.125 238.130676 70.642265 302.16684 31.647657 320.175903 7418.847656 320.189606 23.981722 320.202698 91.387764 1004.153748 43.372478 END IONS BEGIN IONS TITLE=CCMSLIB00016268809 PEPMASS=598.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8028409 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1 INCHI=InChI=1S/C30H33F2N5O4S/c1-20(38)35-28-25(21-7-3-2-4-8-21)10-6-12-27(28)42(40,41)36-26(11-5-9-24-14-13-23(33)19-34-24)30(39)37-17-15-22(16-18-37)29(31)32/h2-4,6-8,10,12-14,19,26,36H,5,9,11,15-18,33H2,1H3,(H,35,38) INCHIAUX=CZDGBCPZABMRBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268809 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268809 SCANS=4910 43.031715 689.156189 43.037365 16.200644 56.05867 68.587334 80.055275 23.637297 97.04612 45.033897 107.061325 269.048126 108.070007 983.151184 108.076874 56.454853 118.04847 34.87059 120.069626 96.752556 121.077126 3818.873535 121.091064 70.421921 122.073875 66.100441 132.062531 38.924782 133.077423 258.140381 134.085464 77.194252 141.070236 200.32988 145.07634 57.504868 147.079636 29.140392 147.09227 605.831604 149.070526 61.785526 157.076889 10.147823 159.090988 149.380463 161.107941 75.418205 162.103058 1251.714478 163.085571 124.865135 163.113785 49.291695 164.118393 3720.275635 165.047791 56.297131 165.101288 24.833021 165.116394 47.901257 165.129578 33.469265 167.069641 15.421125 167.07373 119.127792 168.081375 2712.418945 169.065536 189.651596 169.090042 20.720123 174.102829 138.130264 175.083282 59.830044 175.08754 237.942261 176.116989 573.809448 178.13266 72.681168 182.075974 19.365402 184.075775 578.688538 188.117447 15.624923 190.097427 266.926971 191.108734 35.704731 192.113205 106.803139 193.083603 22.277637 193.096695 53.851135 197.08844 48.431316 199.103683 21.775776 210.092499 270.01059 216.051483 64.204781 216.110764 33.660324 226.064911 379.335114 232.041031 110.351204 232.04866 50.923862 233.033676 13.06637 270.144287 43.868767 274.034576 20.297846 274.053375 5805.512695 274.067902 21.875912 274.074524 11.362744 275.048828 65.866211 276.040833 37.691975 276.050537 268.691956 278.144104 27.969694 290.149689 35.423466 305.155212 87.320312 305.161011 24.860981 307.163452 32.024261 307.17337 2535.949219 307.187775 10.456597 308.156647 456.376129 308.171326 45.389812 323.159515 30.105814 323.167603 695.726257 323.176971 78.007172 325.183868 2401.665527 326.179382 152.156128 326.184387 34.51759 349.187134 122.030678 359.134491 135.720673 378.122559 36.922966 395.153473 1912.879761 395.177826 31.69171 397.166016 14.574395 423.150177 264.503296 437.164886 1395.41626 438.162231 14.380707 438.457703 24.598537 439.161316 55.761261 465.159607 39.788548 556.197083 20.835798 556.220276 2714.714355 556.250366 41.263176 557.201538 13.332999 558.217834 46.68515 558.377075 13.077393 598.230408 1644.120117 599.241699 10.363214 600.244568 37.68372 END IONS BEGIN IONS TITLE=CCMSLIB00016268810 PEPMASS=315.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rofecoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 INCHI=InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 INCHIAUX=RZJQGNCSTQAWON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268810 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268810 SCANS=4911 115.056671 65.006821 178.07695 86.346642 189.070648 42.070663 191.082932 195.698288 192.095581 68.484169 206.072525 138.152405 269.061249 549.293945 END IONS BEGIN IONS TITLE=CCMSLIB00016268811 PEPMASS=435.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-5324 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC INCHI=InChI=1S/C26H34N4O2/c1-4-6-16-27-26(31)29-24-20(3)12-10-15-23(24)32-18-11-17-30-19-28-25(22(30)5-2)21-13-8-7-9-14-21/h7-10,12-15,19H,4-6,11,16-18H2,1-3H3,(H2,27,29,31) INCHIAUX=NQZTZGNLFLQHKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268811 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268811 SCANS=4912 41.05331 110.108986 57.078617 383.442139 74.101601 246.183075 74.107307 50.499233 79.059181 167.821243 91.057159 468.278168 93.059731 261.217743 93.072624 63.439495 103.056541 115.875206 104.051834 157.360031 105.071983 85.681587 106.066856 100.687347 107.051598 174.677475 107.073364 54.244572 108.082741 767.838806 117.070663 178.561874 118.065979 326.71286 119.086143 169.39949 120.044319 42.071224 120.082054 166.640137 121.052238 96.558052 122.061028 457.433533 123.068756 3367.612061 129.06958 25.07262 130.065262 425.824371 134.05571 38.127583 134.060181 462.442413 136.076355 3041.632568 136.089523 35.823685 136.112534 72.844147 144.067017 28.752605 144.080353 32.016762 145.08847 77.250595 146.097672 76.024773 147.0793 144.148697 149.084 919.508667 150.054626 82.275192 157.07634 6982.031738 157.092392 95.937172 158.096588 110.686928 162.055069 158.866425 164.10759 3092.994629 164.814178 18.967457 171.090866 1636.289795 172.09967 10279.520508 172.109039 107.296684 172.119217 35.173397 173.116104 79.157143 185.107498 9430.603516 185.122208 135.008011 190.08284 171.37558 199.123367 1020.049377 213.138229 2924.085449 214.146683 3056.025879 263.173645 122.932243 336.188171 90.592155 336.207764 20634.392578 336.228149 92.268272 337.450989 35.546101 337.571869 24.660233 337.767944 15.166241 338.205444 124.666817 338.536194 25.862358 339.035126 25.065546 362.117828 10.400729 362.186646 10545.892578 362.207825 157.39624 363.938477 13.735462 364.196869 45.154121 435.2771 981.757568 436.27298 70.744499 END IONS BEGIN IONS TITLE=CCMSLIB00016268812 PEPMASS=309.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nimesulide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1c(Oc2ccccc2)cc([N+](=O)[O-])cc1 INCHI=InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3 INCHIAUX=HYWYRSMBCFDLJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268812 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268812 SCANS=4913 78.038971 67.975922 128.063309 71.286362 154.066269 497.715179 183.067047 347.642975 213.06398 66.337692 292.05072 327.362396 END IONS BEGIN IONS TITLE=CCMSLIB00016268813 PEPMASS=346.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BCTP [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(-c2ccc(Cl)cc2)cc2c(=O)[nH]c(=S)[nH]c2n1 INCHI=InChI=1S/C17H16ClN3OS/c1-17(2,3)13-11(9-4-6-10(18)7-5-9)8-12-14(19-13)20-16(23)21-15(12)22/h4-8H,1-3H3,(H2,19,20,21,22,23) INCHIAUX=BOBBYBHJYYJHHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268813 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268813 SCANS=4914 23.51799 11.0 41.053558 106.0 57.079823 88.0 61.049206 82.0 69.076439 231.0 79.060509 113.0 85.973328 251.0 116.063446 100.0 189.047836 113.0 209.105209 82.0 218.068069 100.0 220.077316 165.0 245.071121 104.0 253.064636 111.0 259.101593 59.0 267.067352 104.0 287.095978 129.0 302.022156 61.0 310.230164 103.0 312.093567 373.0 316.028625 162.181061 316.037598 159.818939 328.070648 60.0 329.045837 179.0 330.045959 438.149689 330.052399 407.243317 331.052399 618.0 332.039642 101.0 346.077728 1584.792725 347.035675 25.0 347.220032 102.0 348.253906 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268814 PEPMASS=389.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CC-401 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1 INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27) INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268814 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268814 SCANS=4915 29.40715 29.949074 39.019161 50.7374 39.022587 548.933044 39.0275 65.430084 41.038605 786.227539 44.049492 1632.379272 55.054203 2713.689453 55.061695 23.586231 56.049538 2708.874756 58.06501 1726.644165 67.053337 218.378662 69.069733 3857.214111 70.06459 608.644531 82.064018 128.494675 83.073845 144.868027 83.085228 102.540642 84.080658 8407.438477 86.098053 136.761459 95.084129 68.023605 97.08931 163.873474 102.035728 55.901367 110.096741 533.73468 112.04924 55.838089 112.086052 126.641342 112.11203 32989.351562 112.124405 282.361877 112.199631 28.065151 112.54808 11.885805 112.731911 32.901825 112.914482 18.154617 112.955246 18.226936 113.069733 24.699602 113.267105 14.912722 117.057365 70.704712 128.106323 74.269241 235.085876 188.263092 276.108032 59.963398 276.112762 62.552792 278.128876 71.579147 279.109375 78.526512 289.095062 78.668129 304.120728 2035.670288 331.160797 96.244003 361.203766 197.377243 387.195892 291.320709 389.208618 10196.419922 389.254028 39.819298 390.593811 15.679446 END IONS BEGIN IONS TITLE=CCMSLIB00016268815 PEPMASS=372.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sipatrigine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2ncc(-c3c(Cl)c(Cl)cc(Cl)c3)c(N)n2)CC1 INCHI=InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21) INCHIAUX=PDOCBJADCWMDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268815 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268815 SCANS=4916 42.034153 407.055908 44.049751 1180.39502 53.037933 80.2892 56.049599 237.157211 57.04565 69.945549 58.065136 1380.188965 69.044884 600.227417 70.066605 85.995621 78.032951 148.460693 84.080421 1134.294312 175.006119 62.07338 179.930115 86.371841 183.983521 51.008862 184.981186 43.228241 192.9375 108.699089 194.9655 63.073357 245.964462 54.926392 246.961075 143.612396 271.953888 98.440895 272.975372 72.428505 279.020172 66.478584 288.98056 124.416306 297.967194 73.065331 300.981232 184.664185 314.954498 58.947735 314.981354 71.089775 314.996552 21440.917969 315.019775 113.259239 315.978607 49.438946 316.993408 7197.297852 317.117371 21.809635 317.437866 15.185433 318.591858 18.959562 329.010559 99.298141 331.008331 87.258064 340.998627 82.232559 341.012299 981.362793 341.046295 71.495193 343.007141 278.03418 343.029724 75.804451 372.054596 906.644897 374.049744 378.747375 END IONS BEGIN IONS TITLE=CCMSLIB00016268816 PEPMASS=379.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cebranopadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3 INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268816 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268816 SCANS=4917 46.065418 1486.371582 77.038727 318.682129 79.054428 98.090782 91.054008 1511.833374 105.069115 63.521038 115.054489 347.228882 117.070671 198.878876 128.063354 212.737 131.081985 50.192009 131.087875 65.444656 136.05513 87.855568 142.076462 29.781195 143.085297 160.328857 147.061356 71.050697 148.055847 425.216766 150.071869 272.850983 152.062485 65.246674 153.069382 173.527542 155.086258 2341.801025 155.101181 33.766785 160.055542 45.988529 161.063126 71.999123 162.071075 1091.283691 166.07901 235.141068 174.070175 147.785095 176.087128 88.555168 178.065338 198.373932 179.084839 10.699568 180.08075 146.842178 181.099396 104.066154 192.081589 309.692535 198.072525 437.526703 210.07373 36.534256 212.087143 384.249542 224.085419 123.18734 225.091019 136.482086 225.099045 155.481277 238.102982 249.133041 243.102676 42.074516 274.102631 61.018993 287.111542 247.995956 288.119751 586.77124 289.129517 58.671181 301.12616 82.782677 316.13974 135.779327 316.149933 1760.004395 334.159332 1414.199951 335.172211 45.027309 END IONS BEGIN IONS TITLE=CCMSLIB00016268817 PEPMASS=330.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=150013-70-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1 INCHI=InChI=1S/C24H27N/c1-3-9-21(10-4-1)23-14-16-25(17-15-23)19-20-8-7-13-24(18-20)22-11-5-2-6-12-22/h1-6,9-14,20H,7-8,15-19H2 INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268817 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268817 SCANS=4918 41.039505 71.60627 44.04995 708.256775 55.054321 74.371864 65.038818 179.231262 67.05423 804.915771 68.049194 77.343399 69.070984 63.620636 77.0382 61.843445 79.054482 65.311928 80.049072 77.626511 81.069534 50.583351 82.064529 34.754623 91.037811 15.117779 91.054054 9184.099609 91.063408 103.185539 91.124664 12.431134 92.063301 12.977715 93.069389 231.042892 95.086395 29.247557 103.054131 100.248909 105.069725 278.68454 105.076126 19.050371 109.100327 28.892506 115.053383 116.536301 115.061958 52.422379 117.069199 373.148468 121.09993 31.280228 122.097107 15.495314 128.061981 136.928406 129.069366 979.174255 129.095871 37.386612 130.063309 18.377829 130.07988 36.867439 131.085022 27.227983 141.069885 580.122681 143.084839 122.24128 152.060883 21.826893 153.071259 20.582874 154.079514 185.782837 157.101166 77.268959 157.109818 21.28759 169.101227 1260.699951 171.11702 607.564941 183.117203 28.817577 200.14328 1659.353271 200.1642 15.579463 201.151093 22.203461 330.222748 30.676252 331.223328 10.799972 END IONS BEGIN IONS TITLE=CCMSLIB00016268818 PEPMASS=561.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8171758 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(-c2ccccc2Cl)c2ccc(OCCc3cncn3Cc3ccccc3)c(CCc3ccccc3)c2o1 INCHI=InChI=1S/C35H29ClN2O3/c36-32-14-8-7-13-28(32)31-21-34(39)41-35-29(31)17-18-33(30(35)16-15-25-9-3-1-4-10-25)40-20-19-27-22-37-24-38(27)23-26-11-5-2-6-12-26/h1-14,17-18,21-22,24H,15-16,19-20,23H2 INCHIAUX=SKOMCZFIRAGVJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268818 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268818 SCANS=4919 38.014717 94.786415 39.023418 137.804001 41.038963 61.177216 65.038284 958.50354 65.043839 99.709534 68.049606 1711.035156 69.047256 71.420364 77.038391 82.310211 80.049812 404.792267 81.044136 389.406403 82.052994 133.613876 85.065933 37.51984 90.957924 131.505341 91.024651 80.66848 91.033241 67.875511 91.043831 249.340088 91.054153 78282.070312 91.065689 1639.676025 91.130409 14.822889 91.161362 22.72036 91.246063 26.043278 91.331207 162.640106 91.337082 137.396301 91.585968 17.9205 91.617844 23.529224 91.659424 26.260979 91.692513 18.052195 91.861549 27.837799 91.959915 26.556181 92.070946 46.774315 92.668983 65.596504 93.790695 10.369832 94.052841 42.527428 95.023666 55.663807 95.047699 42.130836 95.06002 25534.023438 95.066444 41.8176 95.072067 120.301704 95.953308 17.287079 96.057091 245.256653 96.064537 555.382019 97.059196 64.63958 97.065208 17.243628 97.076935 72.523674 103.057686 78.107689 105.069778 999.917725 107.060196 1069.105103 109.076324 231.219177 115.054611 85.793884 117.069992 474.331451 130.064835 116.657257 131.089005 44.130566 138.994308 56.066715 141.069138 85.428047 143.072021 61.952766 157.074799 36.424446 158.096878 123.107666 165.071335 62.389957 167.080933 66.125374 167.088135 41.155037 171.089905 197.727768 172.100266 61.113487 178.079102 78.405342 180.093735 102.24881 185.10701 3271.075928 185.123398 37.991131 186.108124 67.128876 195.11702 551.174561 198.115158 95.14888 285.032501 84.781052 299.04715 245.325897 300.046814 75.476303 300.056702 50.02375 301.045929 92.340996 311.046692 51.270012 363.077393 118.545677 367.087433 148.718689 375.079803 357.381165 376.083038 92.828308 377.07962 161.916977 377.093658 92.461464 378.07666 24.198681 379.082886 234.753082 379.099487 50.745991 381.087006 60.563286 387.074249 71.171249 389.096527 705.272339 391.086334 167.858902 393.097992 457.759735 395.096893 199.362076 459.131866 45.375992 467.141113 1023.087524 469.132721 1761.769165 483.150421 599.113037 485.14212 65.99588 486.148651 45.936726 561.173462 342.593109 561.194458 9468.068359 561.219971 59.708839 561.234375 14.409523 561.244507 24.037441 561.408203 18.534063 562.180786 174.600571 563.051453 12.161222 563.198608 54.872406 563.710999 16.407658 564.221191 32.124886 566.199463 27.58407 669.700684 38.48048 691.257446 55.071674 END IONS BEGIN IONS TITLE=CCMSLIB00016268819 PEPMASS=293.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Thioperamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=SC(=NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1 INCHI=InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20) INCHIAUX=QKDDJDBFONZGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268819 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268819 SCANS=4920 41.03912 165.429276 53.03862 452.398682 55.054413 3535.445312 55.846107 20.868383 56.049698 1611.747314 59.990349 537.149048 59.997662 37.556358 67.054115 884.676514 69.044708 783.035278 71.990341 698.803833 79.053993 164.593536 80.049545 1710.593506 81.044785 3123.196533 81.050667 122.25988 81.057098 36.030163 81.069824 239.625656 82.064751 384.164551 83.085152 4309.599121 83.735542 27.730978 84.080757 1682.488525 91.054817 930.260681 92.049065 173.336411 93.056862 1280.294189 94.05172 25.137215 95.05114 40.542191 95.060265 9287.543945 95.070236 180.693298 98.005516 124.346642 104.050621 51.144184 106.051796 91.32943 106.064896 295.403473 107.060287 4931.819824 107.071945 52.393253 108.06707 800.607117 108.080559 2197.150391 108.09404 29.915997 109.088089 241.100815 109.096481 13.245585 117.055275 50.371616 118.065132 1436.912476 118.073563 165.982651 119.060249 379.894226 120.06781 832.618347 120.07811 36.445896 121.083839 69.112053 123.091438 841.580383 123.098091 69.706154 124.088814 116.766319 133.075409 304.849945 135.081223 107.164886 135.091385 15292.638672 142.068314 88.515907 150.102692 7323.755371 150.607452 33.423923 152.103928 87.141106 152.118332 16194.441406 152.127151 144.964478 153.190872 15.554214 160.085617 111.382179 165.04689 79.124771 166.044403 83.029747 177.045074 61.435505 177.112839 322.326721 194.074661 11506.063477 194.09375 64.812195 293.179901 71.385429 END IONS BEGIN IONS TITLE=CCMSLIB00016268820 PEPMASS=395.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=triamcinolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3 INCHIAUX=GFNANZIMVAIWHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268820 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268820 SCANS=4921 43.017612 172.782715 55.017715 273.469818 55.053944 69.798416 69.0345 155.737625 77.039856 186.315231 81.033966 97.137337 81.06852 159.10762 91.054871 184.899948 93.067734 251.661652 95.049545 204.949036 95.08622 205.701035 101.025253 62.066574 105.069283 270.045715 107.086594 121.882172 109.064377 102.810204 117.069038 131.075684 119.04808 60.206596 119.085678 203.647934 121.064629 598.934753 121.082245 42.083942 123.078995 88.393463 125.060829 69.998764 127.057014 51.112453 127.07373 21.276506 128.06189 82.891701 131.086166 191.52948 133.062927 113.319695 135.079529 209.528702 135.089203 44.88765 137.060013 130.452728 141.055405 57.73888 141.069107 70.709274 143.085419 220.805298 145.063522 221.521942 147.080536 981.984924 153.053207 38.609493 153.070007 55.80534 157.09761 72.017128 159.079666 216.33609 161.093933 153.86055 163.076843 85.666832 171.08107 323.938416 171.095444 53.265995 171.119583 35.865433 173.096313 148.496048 175.077713 40.561344 179.085175 67.083595 185.095764 142.124435 191.083755 111.083076 194.107925 133.030411 197.097214 196.231277 199.109573 176.148544 205.096252 70.391502 207.117035 110.412918 209.088928 63.282619 209.096085 127.888191 211.112381 116.095779 213.127258 190.560562 221.096634 115.852036 223.108917 270.033417 224.118927 323.166229 227.142914 45.126484 234.141068 68.483253 235.111649 284.345001 237.127502 398.345032 239.141724 215.592117 241.117523 64.28273 241.12413 164.680664 248.117386 88.074486 251.141876 104.980141 253.161819 64.298439 255.136475 52.72287 260.117706 83.946434 261.133148 87.944275 263.141388 266.794342 263.147583 89.801308 264.114655 59.662064 269.153656 53.973011 275.143616 194.693451 279.136902 98.622841 281.154053 172.871216 293.154724 140.771652 295.127533 52.830742 END IONS BEGIN IONS TITLE=CCMSLIB00016268821 PEPMASS=393.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=betamethasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268821 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268821 SCANS=4922 43.018246 409.141296 55.054737 440.050934 57.033684 169.438766 67.054848 390.959991 69.034058 137.766541 69.069298 158.919357 71.049149 67.071976 77.038536 238.884674 79.053925 729.514404 81.033684 101.04805 81.070114 350.60202 91.053757 727.628479 93.069481 916.328491 95.084854 414.168457 97.065346 83.310448 105.069511 1652.616333 107.049942 130.774887 107.085335 1247.027832 109.065361 174.245331 109.100311 396.395264 115.036713 79.892761 115.052681 182.030533 117.070175 283.007446 119.085464 1326.893311 121.064857 3772.569336 121.102242 384.13147 123.081306 296.050507 125.04184 97.297646 125.060371 167.197418 125.09787 133.494354 128.062195 261.52359 131.08609 524.252747 133.06546 173.383057 133.103317 372.831696 135.079346 768.101685 141.070145 90.57135 142.077118 178.363937 143.085968 402.579651 145.066086 444.961853 145.101654 723.553894 147.080734 3219.607422 149.094971 302.717712 151.075089 179.054932 153.069321 113.225349 153.092148 106.97094 155.086731 324.907257 156.094971 97.887306 157.064087 103.480919 157.102081 219.637787 158.072968 443.349579 159.079666 877.083008 161.096481 753.190491 163.073898 143.377228 166.077087 68.84256 167.108597 103.35614 169.065079 67.767075 169.100281 143.423248 171.082001 1068.238403 171.118866 103.708427 173.095673 731.012634 175.112167 292.736786 177.091736 208.24968 178.078842 63.246998 180.094742 64.832016 183.0802 147.13884 183.115799 131.012894 185.096741 776.590637 187.075348 314.361267 189.069656 60.602154 193.098221 272.948944 197.095749 267.943146 197.128433 78.732117 199.113525 512.508057 201.125839 100.680214 206.10817 84.227936 208.089325 307.207916 208.124512 55.058769 211.074722 69.54847 211.109634 372.237701 213.126862 280.195496 216.10994 38.525452 219.119049 149.11412 221.095337 259.517365 223.110611 295.890167 224.101624 54.475189 224.118195 339.893097 227.105026 21.200665 227.141525 270.001373 235.118256 86.987495 237.127777 1065.516968 237.164963 32.044487 239.107269 96.895073 239.142685 530.692078 245.131195 177.114395 248.082901 58.186947 249.123062 274.851257 249.132446 142.720093 251.143723 76.20752 251.182343 60.533115 253.120743 155.016754 260.121002 130.597748 262.102417 63.486198 262.135284 295.44281 263.141571 623.12561 264.142212 36.770424 273.164062 82.358109 275.141693 166.128281 277.160431 830.110962 279.139374 146.997971 279.17514 1464.725586 279.185272 71.113152 289.15799 183.067184 291.173706 441.544464 295.165619 83.433578 295.171234 143.958359 297.184052 196.088287 301.159485 76.981033 307.17038 431.530792 311.154297 83.337387 319.172791 442.462341 337.178375 341.454315 355.189911 119.888702 END IONS BEGIN IONS TITLE=CCMSLIB00016268822 PEPMASS=572.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-UR3U6PEG4B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(S(N)(=O)=O)cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1 INCHI=InChI=1S/C26H29F4N3O5S/c1-36-22-7-2-17(14-23(22)39(31,34)35)8-11-33-12-9-19(10-13-33)25-32-21(15-37-16-26(28,29)30)24(38-25)18-3-5-20(27)6-4-18/h2-7,14,19H,8-13,15-16H2,1H3,(H2,31,34,35) INCHIAUX=AYXYFVWLDFTBIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268822 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268822 SCANS=4923 55.017834 25.220642 65.037819 63.722076 70.065063 53.764599 77.038231 100.243355 79.053574 94.727432 91.054085 348.786743 94.065742 146.356979 95.02877 57.074268 96.081001 911.802429 103.053925 410.537689 105.069923 570.552917 105.776596 13.881576 106.064369 122.474617 107.049599 50.622963 108.08078 1001.005127 109.008873 25.427135 118.039162 68.043411 118.064911 192.280258 119.049316 261.234283 120.042244 135.091827 121.067345 83.849739 122.096054 151.246048 123.024155 2081.871582 123.043083 48.803391 132.082764 24.436951 133.064636 449.910797 134.061478 50.472485 134.072556 2154.872803 134.079941 44.363003 135.090759 117.813461 136.019958 48.834652 141.037369 12.88346 147.092865 64.291512 148.05162 66.06366 149.106155 108.402618 150.090942 54.658531 151.021576 287.129181 151.029572 25.023996 151.075455 101.735031 162.092072 65.585014 164.014755 97.550018 182.026901 150.079437 183.048203 57.779354 189.069641 72.355232 197.025604 382.789734 202.101303 118.533104 212.08902 28.53879 214.053497 2008.875732 214.06131 95.699768 214.103592 64.472023 215.074234 137.592346 216.082214 445.269989 224.138123 46.528397 230.097733 1675.027466 231.092789 54.290997 231.107117 16.847639 241.120468 66.216942 242.099045 204.103516 243.080841 62.299046 244.113922 139.849686 244.123184 123.693481 257.097321 47.621307 258.11496 138.252853 259.12915 31.11825 269.095673 255.464432 272.130341 115.882744 280.099457 22.850042 293.095062 131.93071 295.11142 1100.052246 296.110535 25.579315 297.121796 80.875343 307.103119 18.768341 307.109711 346.333588 309.127563 111.167839 321.113434 127.362541 321.126678 38.355209 323.097046 25.032562 323.107208 201.755493 333.123779 116.48999 347.132294 49.821632 348.137878 191.325699 348.144257 25.744663 363.185242 59.074917 371.138245 366.40744 373.141876 44.00032 391.181335 130.086182 393.195709 272.287933 427.150269 73.939949 429.131195 24.246414 430.156403 28.093122 443.140778 40.796623 443.147522 214.123322 444.168793 64.118698 444.177338 50.739639 454.161438 561.539185 455.143097 28.640327 455.149384 299.440125 455.157501 42.094868 457.134033 18.621286 457.143341 292.547302 457.149597 60.452465 470.153931 145.818268 472.1698 7107.421387 472.193665 99.216682 472.206146 10.822537 474.154541 134.239655 474.164276 25.796989 474.491333 20.284861 537.145508 72.095886 572.183533 3218.351562 574.210083 14.186566 END IONS BEGIN IONS TITLE=CCMSLIB00016268823 PEPMASS=579.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Calcium channel-modulator-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3 INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268823 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268823 SCANS=4924 35.999699 89.0 36.003468 89.0 38.963593 111.0 68.996216 62.0 107.086273 103.0 109.061905 111.0 109.066826 83.0 121.087425 148.0 123.077873 117.0 196.008698 170.0 224.04071 123.0 225.029297 88.0 225.802734 23.0 233.113556 93.0 251.12674 83.0 253.104324 97.0 253.141815 92.0 254.996872 80.0 259.12915 101.0 278.015442 187.0 280.380798 94.0 302.056702 246.0 305.215759 78.0 306.007141 373.0 306.850586 40.0 321.168915 87.0 323.003876 87.0 323.178925 103.0 326.01709 58.0 333.202606 116.0 333.44632 11.0 338.0047 65.0 338.03598 627.955139 339.797333 14.0 340.032623 607.0 341.977966 38.0 358.590881 11.0 363.179688 57.0 376.243347 109.0 391.244568 84.0 401.264618 111.0 404.217957 77.0 437.261841 102.0 488.232147 105.0 500.647278 11.0 514.532043 11.0 549.047607 54.0 562.230957 11.0 577.365601 54.0 579.301636 106.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268824 PEPMASS=601.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Calcium channel-modulator-1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3 INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268824 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268824 SCANS=4925 139.073944 47.169888 181.085678 41.504238 196.004593 281.116058 196.012222 52.069519 210.075684 48.697819 224.037247 1023.489502 225.034012 67.281013 264.030579 118.46656 340.031403 76.146446 342.025726 103.070709 396.075195 59.760605 433.10434 279.172882 433.118011 102.943573 455.088287 402.485352 601.056885 3060.101562 601.083191 138.588028 601.266479 18.795765 601.295593 32.188923 601.337708 57.455212 603.054382 2340.877441 603.097473 28.099268 603.293945 12.120796 603.32666 14.974148 604.033142 24.100828 605.083069 46.71727 END IONS BEGIN IONS TITLE=CCMSLIB00016268825 PEPMASS=491.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL462134 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCOc1c(C23CC4CC(CC(C4)C2)C3)cc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc1 INCHI=InChI=1S/C30H34O6/c1-34-10-11-35-19-36-28-9-7-25(27(31)8-4-20-2-5-24(6-3-20)29(32)33)15-26(28)30-16-21-12-22(17-30)14-23(13-21)18-30/h2-9,15,21-23H,10-14,16-19H2,1H3,(H,32,33) INCHIAUX=JSLORBCSMVYNTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268825 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268825 SCANS=4926 59.049164 29401.1875 59.058235 229.9776 59.470795 39.857204 67.053452 346.524017 77.038696 281.62027 79.053413 656.371643 81.070808 196.167557 89.059563 4112.492188 91.053703 615.455933 93.070183 980.476318 103.053886 3476.042969 105.069847 140.190826 107.085678 1095.385986 119.046814 79.381004 131.04834 2786.488525 135.043564 116.189751 135.116898 3117.156982 147.043625 512.358826 157.029388 907.147278 157.03537 143.880249 160.045807 81.857201 175.038879 4846.73584 175.055099 49.047169 222.100281 110.64312 237.09314 138.405121 241.159302 863.410767 255.138687 411.007416 281.074829 98.214088 295.096741 851.442078 297.113373 96.976097 383.162933 53.285378 385.181854 530.619446 397.17749 740.39856 402.180695 349.093079 415.18988 1243.039307 END IONS BEGIN IONS TITLE=CCMSLIB00016268826 PEPMASS=305.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=spaglumic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21) INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268826 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268826 SCANS=4927 70.027786 337.250183 84.044533 646.591797 88.039322 342.825073 172.019012 474.184631 END IONS BEGIN IONS TITLE=CCMSLIB00016268827 PEPMASS=250.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Daniquidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cc2c(cc1)N=C1c3ccccc3C(=O)N1C2 INCHI=InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2 INCHIAUX=SRIOCKJKFXAKHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268827 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268827 SCANS=4928 51.023052 71.232269 65.038589 150.17662 74.0149 44.649651 75.022987 179.085999 77.038567 231.209351 78.033829 67.037415 92.049179 159.618042 94.065697 124.949265 102.033524 1222.82959 116.049225 304.347168 120.043304 385.381134 122.06144 132.224487 130.028824 1755.466309 130.040085 997.879333 134.048309 124.376167 151.053574 85.765953 178.066483 65.290443 180.079941 26.276241 205.075974 509.785187 206.057358 77.708443 209.079208 86.591599 221.067749 217.415497 222.102112 191.201355 232.065598 282.271729 232.088577 81.545303 233.070694 510.850922 248.08017 362.353027 249.080765 51.64624 250.097092 1585.223511 251.109726 40.086483 END IONS BEGIN IONS TITLE=CCMSLIB00016268828 PEPMASS=304.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chlorphenoxamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 INCHI=InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3 INCHIAUX=KKHPNPMTPORSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268828 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268828 SCANS=4929 45.032925 96.946678 72.08062 1966.45166 75.022774 325.579376 77.038689 2050.095215 90.090996 2435.92041 91.054581 180.044937 101.038445 2145.405029 101.05204 94.078491 102.046364 6612.187012 103.053986 16258.834961 103.065948 255.570984 129.04425 1091.059692 137.014954 13977.998047 137.028534 185.843719 139.011581 779.272583 153.07016 87.523071 165.069336 6706.601562 178.077103 2682.93335 178.091309 177.624313 179.085129 9151.915039 180.093124 10871.579102 197.096481 85.868179 199.031052 250.979385 200.036423 623.199219 213.045059 109.967651 215.061905 24300.029297 215.421143 56.55542 216.046432 36.568005 216.271149 24.56381 217.069611 42.991608 END IONS BEGIN IONS TITLE=CCMSLIB00016268829 PEPMASS=391.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HOQUIZIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N3CCN(C(=O)OCC(C)(C)O)CC3)ncnc2c1 INCHI=InChI=1S/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3 INCHIAUX=YRTMGQYDLITGNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268829 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268829 SCANS=4930 42.034382 432.205383 44.049091 240.477997 55.053841 1083.454712 70.028763 522.104553 70.064789 3591.507568 85.07563 864.342346 106.053101 95.531174 112.087097 129.08313 113.069695 522.606384 147.035431 104.531174 147.054535 659.374756 159.078354 709.2901 161.071671 91.121635 162.065536 99.593521 174.06752 601.137573 176.057755 877.63269 186.065735 332.935211 187.072983 422.677277 188.082108 1341.908691 189.065521 1877.051392 191.070663 432.481262 191.081665 5429.635254 200.081543 613.136902 202.060837 1562.919189 204.077042 2806.664551 205.09758 2209.364014 214.059372 276.748169 214.096863 204.169327 215.069153 478.908936 216.076447 2252.085938 217.092087 296.353302 218.092896 2280.214355 230.113647 117.593521 232.108353 8646.870117 232.132751 120.403008 235.37738 22.551956 245.104614 98.451103 248.095657 131.718216 248.103897 1822.653564 255.087906 330.213928 258.124786 2405.013428 259.118927 2425.665283 271.084442 115.424202 273.133911 697.389648 275.111053 209.307144 275.149994 30904.707031 301.12973 37931.382812 319.140228 12987.013672 319.1633 65.611244 329.199341 1800.411499 373.187164 42593.128906 373.211243 693.056763 374.620117 52.163204 391.198914 73286.242188 392.651428 24.225552 END IONS BEGIN IONS TITLE=CCMSLIB00016268830 PEPMASS=553.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-220 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1 INCHI=InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38) INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268830 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268830 SCANS=4931 41.0387 50.512383 42.033497 139.264206 43.017612 125.686562 44.049183 117.158569 55.053947 451.878845 56.04924 1034.905762 57.069859 27.809874 67.04203 38.819595 67.054382 265.998108 68.048607 104.300598 69.033699 101.160194 70.063698 46.165386 72.044495 830.497681 72.055244 41.551853 77.038658 43.111912 82.064728 1582.94165 82.070198 31.11273 83.933174 50.451382 84.044037 74.989365 84.073166 77.930466 84.080521 18989.701172 84.085487 58.835773 84.091026 241.633957 85.07724 94.863853 91.053894 100.330566 93.057808 39.116962 94.064796 1831.595581 94.078545 88.119583 96.080376 610.708008 96.092659 29.642185 97.064758 26.487803 98.096443 61.855293 107.048347 33.861126 112.075485 44197.734375 112.088402 500.267059 112.975044 46.586403 113.102028 28.383871 114.091789 144.61261 115.094002 68.848518 120.959946 26.765352 124.075134 591.153015 125.086861 42.815037 126.080757 33.883133 126.091019 12650.032227 126.101807 91.433495 126.10508 142.757477 127.089294 46.845219 127.100349 57.453869 132.080292 26.538242 136.076141 231.665726 138.090561 32.420105 141.033981 43.670605 144.082092 56.896889 145.087357 71.605713 145.100342 59.173195 147.103836 466.642822 152.069733 31.957191 152.107208 82.101242 153.073975 39.46283 154.041458 2509.011475 154.051193 36.916389 154.086136 4406.986328 154.094849 41.894733 154.101868 36.852245 154.108231 45.796555 155.037491 29.469837 156.038177 768.695984 156.050995 43.411957 156.101303 186.591644 180.058212 358.166077 182.053925 194.583542 182.072815 503.504456 184.069977 193.976746 200.08403 121.419678 210.068436 49.323223 216.139236 60.620468 219.145584 26.449682 219.153137 71.621605 220.153641 41.174919 231.148956 292.69519 241.173431 33.479866 244.167892 97.968048 259.180389 800.922302 260.178009 68.125763 293.141235 184.396484 294.145477 103.703758 295.138275 60.705345 295.14682 28.16527 333.135864 1189.453735 333.145874 67.722549 335.094727 40.107822 335.099976 26.820776 335.131836 410.582001 335.151794 39098.714844 335.173187 244.975327 336.905548 35.480537 337.129059 27.640675 337.137726 78.885727 337.149078 13921.948242 337.162964 90.141853 337.171478 96.479912 338.138123 89.477089 338.172119 33.478088 339.162415 38.93111 382.205566 258.137329 400.214874 864.134216 401.213745 65.834854 402.217377 26.297653 493.263275 35.585186 493.274231 45.293858 494.253998 62.822941 496.253174 28.461662 511.27948 246.849243 511.288666 33.042255 513.28009 89.204399 536.268921 1827.59436 537.267029 243.712296 538.265869 789.9552 538.309387 26.385223 539.265747 30.569143 553.272583 319.979218 553.294495 17833.705078 553.317932 93.436714 553.325317 64.114113 554.322632 60.555466 554.327698 91.640739 555.315002 85.68177 555.346497 29.892391 556.327332 40.494007 END IONS BEGIN IONS TITLE=CCMSLIB00016268831 PEPMASS=319.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Belinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1)NO INCHI=InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18) INCHIAUX=NCNRHFGMJRPRSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268831 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268831 SCANS=4932 63.023373 38.300385 65.038635 842.084839 66.046494 141.408447 76.030342 214.062683 89.038048 414.432709 89.047577 81.716812 91.055138 49.291473 92.049019 929.113281 92.063164 71.630363 93.057083 5711.722168 93.071434 55.105625 93.833946 11.013775 93.842766 17.396875 101.038475 182.474167 102.04583 847.852295 102.057587 25.086012 103.052948 222.713272 108.044861 79.262825 116.049355 273.451019 118.065353 72.071373 126.033188 38.981224 128.049927 57.197464 129.032593 90.342583 131.050323 174.310379 145.051987 68.238907 152.066071 96.191071 163.064911 191.920532 165.069122 79.90519 192.082642 64.269958 204.081055 279.411713 END IONS BEGIN IONS TITLE=CCMSLIB00016268832 PEPMASS=351.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vinpocetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3 INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268832 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268832 SCANS=4933 39.02412 75.401093 41.039371 60.453289 44.049591 523.925781 56.049419 698.811218 58.064903 409.945557 65.038658 90.510239 68.049316 66.179375 70.064941 547.881836 77.039719 106.342712 79.053413 221.981598 80.049606 71.407799 84.081573 182.627304 91.054214 1491.816406 93.06971 94.959488 96.080101 119.395363 98.095917 59.106899 103.054375 157.998749 104.050003 56.982334 105.069901 151.78714 106.063934 78.482674 107.08503 78.426018 108.079544 66.058823 110.095932 143.627045 112.113579 278.36731 115.054146 255.826172 117.057373 105.172813 117.070961 112.011841 119.086288 90.250145 120.081436 98.188179 122.09745 59.981731 128.049438 63.707394 129.069763 213.584244 130.064499 137.899216 134.096054 169.257278 136.110992 77.713272 143.073303 88.381706 144.080124 444.111267 145.088959 121.071007 146.096863 143.622253 149.116425 90.056091 155.072983 75.085403 156.082336 103.194481 157.088348 81.975563 158.096542 152.254929 165.069626 101.908638 166.077789 143.43013 167.071808 128.45845 171.100311 82.221489 174.089661 120.924156 178.075394 135.307968 179.084564 199.321396 181.088013 329.455902 181.100128 68.074646 191.073273 145.353073 192.09108 100.399506 193.088806 376.508881 193.101654 111.715683 194.097427 207.001572 194.105423 64.348839 198.127472 94.016518 204.080902 384.0867 206.095352 730.017883 207.118362 114.253746 208.111069 746.47345 208.132965 132.809601 210.128189 81.136551 217.087738 85.212074 218.096329 212.705429 219.097366 72.417542 219.10463 514.974243 220.104767 95.348923 220.127365 57.538319 222.127747 1619.352051 224.069351 69.010284 225.077621 204.17334 230.116028 89.97921 231.104065 158.679504 232.113205 224.212891 232.134445 114.75 234.128387 801.037292 234.151459 62.263054 235.122238 128.00238 235.138214 334.228577 236.106537 90.528824 236.142944 1854.48291 237.079239 143.521393 237.152206 76.258781 239.096542 85.631851 240.102295 183.874008 246.126633 132.345367 248.13179 306.492462 248.144287 751.48584 249.141068 356.770935 249.162766 56.862839 250.08548 183.608795 250.147293 464.323273 250.159851 1183.59375 251.094513 544.385803 253.110245 1072.678711 255.124374 156.365479 259.157593 85.946007 260.14386 207.351654 262.118896 133.263931 264.104553 95.812782 265.10907 519.246399 266.11734 6415.223145 266.153839 63.650249 268.133057 210.696228 276.100494 83.105064 276.125488 323.600616 276.133636 167.789948 277.169189 1407.980591 278.118835 483.209167 278.142426 62.518841 279.185638 2268.297363 280.132812 9233.933594 280.152679 138.983932 282.166718 123.033539 292.133789 601.881409 293.127472 55.736904 294.134674 350.133423 294.148834 8639.042969 294.169312 129.888824 304.130829 136.89064 305.142365 356.302399 305.164886 398.162018 306.149261 1310.450562 307.158264 391.964355 308.164124 8390.884766 308.186127 63.833534 320.162537 474.516144 321.159668 953.82959 322.165802 2721.888916 322.180573 5063.480957 323.175232 6360.408203 323.188141 142.938339 323.197723 186.451752 324.194275 468.295715 325.187073 74.643822 334.168365 71.109619 334.178711 163.295532 351.193268 191.617355 351.206512 24932.529297 351.224487 118.722221 353.206024 78.506554 END IONS BEGIN IONS TITLE=CCMSLIB00016268833 PEPMASS=430.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162786 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1 INCHI=InChI=1S/C25H27N5O2/c1-26-24(32)22(29-23(31)18-20-8-4-3-5-9-20)11-6-10-19-12-14-21(15-13-19)30(2)25-27-16-7-17-28-25/h3-10,12-17,22H,11,18H2,1-2H3,(H,26,32)(H,29,31) INCHIAUX=HBVZOSCPVZEWOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268833 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268833 SCANS=4934 65.038857 269.711731 68.049171 4225.120117 79.030289 137.519379 82.065529 240.686478 83.060364 37.580997 87.05481 129.111526 91.054008 7609.712402 96.053123 82.192467 99.05687 65.971558 99.0905 813.367249 106.038864 111.29908 109.077309 158.158417 115.053902 600.772034 117.068871 966.859741 118.06469 186.452103 127.086243 4907.373047 129.069336 370.648651 136.076324 735.627502 141.07135 278.282288 144.080048 158.629608 146.095367 297.434784 157.08519 793.662537 170.097717 215.486847 171.080765 215.85704 180.083466 51.270424 186.102081 3597.549805 198.102341 590.284851 208.087769 190.56366 209.09613 572.957458 220.086731 1731.67627 221.093582 2703.158691 224.117874 5004.668457 224.132416 66.802109 225.127975 1526.529053 225.233444 39.08297 235.95401 45.094303 236.102844 73.393494 236.118073 24816.990234 236.139435 48.000965 237.129288 248.141525 241.146393 61.983307 252.130905 97.118736 253.144577 14674.960938 253.163544 119.566147 254.096222 80.972626 254.12915 81.86338 263.128479 480.076263 264.112732 1380.496216 265.108185 99.353561 265.140076 66.63163 282.124054 882.917053 295.155304 983.847595 312.181335 735.159546 355.190704 849.627319 355.200195 275.827087 356.668457 22.194738 371.184784 1895.357544 399.180725 838.07019 412.212677 123.902382 END IONS BEGIN IONS TITLE=CCMSLIB00016268835 PEPMASS=296.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L005376 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCc1ccccc1)CC1CCCc2c1ccc(O)c2 INCHI=InChI=1S/C20H25NO/c1-21(13-12-16-6-3-2-4-7-16)15-18-9-5-8-17-14-19(22)10-11-20(17)18/h2-4,6-7,10-11,14,18,22H,5,8-9,12-13,15H2,1H3 INCHIAUX=FIRFZYNEZAFKPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268835 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268835 SCANS=4936 43.008396 445.038269 55.010929 132.510086 65.0317 158.813507 67.049217 773.954956 77.035271 612.524963 79.050514 515.927795 91.051224 2378.938965 103.052094 704.206543 105.068352 7684.904785 107.047874 7670.336426 115.053558 616.528748 117.066322 253.026581 119.048584 1381.109131 119.084732 186.148788 121.06337 1485.138794 127.055061 290.391113 128.062744 978.010193 131.048492 1164.458618 131.084717 690.934204 132.056595 3109.56958 133.064499 4111.960938 133.100342 1303.475098 136.112152 511.787476 145.063782 946.293579 146.07193 4571.007812 161.095917 20928.123047 END IONS BEGIN IONS TITLE=CCMSLIB00016268836 PEPMASS=435.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD1305 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2 INCHI=InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28) INCHIAUX=BLLNYXOLLAVTRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268836 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268836 SCANS=4937 41.02832 60.600548 42.023743 131.58075 43.032024 117.321213 44.039696 2283.636475 55.05125 25.401278 56.042271 362.575226 57.063274 552.576843 58.058456 2529.67627 68.044144 390.19635 69.02832 38.630394 70.023605 85.164795 70.060684 640.463989 71.07901 54.352879 72.067268 95.027054 72.076385 16122.274414 72.085289 139.149979 72.088387 16.287178 80.045509 62.497398 81.039948 30.372622 82.061806 788.416199 83.032776 67.011772 83.058052 34.447453 83.070053 131.784439 84.041359 237.451614 84.054321 23.030396 84.077606 271.77243 86.057121 163.031311 87.089264 383.540039 88.036453 5754.990234 88.04496 168.391922 88.071938 70.340446 89.053871 29.280962 94.063377 124.484123 95.068474 38.613255 96.043396 76.539787 96.078728 538.051575 97.050446 117.830444 98.058197 585.032837 98.094009 388.833557 99.060577 12.451288 100.074074 416.113586 108.079765 47.300701 109.042625 33.268955 110.05732 77.800079 110.080978 35.116184 110.092621 33.78091 111.063293 21.104105 111.067169 684.260742 111.091301 165.174728 113.084908 86.337616 120.079346 88.698639 121.075104 36.847294 122.060158 135.298523 125.08326 66.154961 125.107018 309.900299 126.090546 79.195694 128.093704 1515.007812 129.089447 38.956059 131.080704 296.115662 141.044647 34.609276 141.101639 3836.89502 141.120026 47.622013 154.109543 1071.019775 164.051758 298.298279 167.114655 42.171574 172.13913 40.076923 193.07486 101.219063 207.082779 52.545193 207.092651 2946.323242 207.110657 46.860126 208.102173 30.758877 219.092789 169.799408 221.111679 73.332695 233.072067 29.23922 233.107925 149.470688 261.12442 33.681206 290.128784 27.58877 292.145447 4932.217773 292.164551 32.098095 318.089905 16.036976 318.142487 44.144135 318.161102 8834.474609 318.181335 97.332504 318.286072 26.456007 319.149048 65.320374 319.172638 22.975523 319.656097 10.952412 320.783112 20.523994 333.171265 60.948345 334.993591 17.990034 335.053986 11.886818 335.106934 21.123627 335.187622 26596.060547 335.210144 112.490196 335.925629 10.836092 336.210846 69.550385 336.324188 21.366253 336.46991 11.56079 336.833832 12.056487 336.958221 21.273966 337.401093 14.027109 361.166168 178.187134 379.013092 17.20277 379.150665 67.413582 379.177368 18914.640625 379.192902 193.495285 379.20343 17.064205 379.27652 18.726082 379.746277 14.119328 380.197144 41.505901 380.93988 20.937958 381.061188 11.521044 381.195892 39.321445 381.283295 13.085188 381.590759 10.99691 435.235138 89.984634 435.243439 61.180222 END IONS BEGIN IONS TITLE=CCMSLIB00016268837 PEPMASS=306.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENTACAPONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)C(C#N)=Cc1cc([N+](=O)[O-])c(O)c(O)c1 INCHI=InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 INCHIAUX=JRURYQJSLYLRLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268837 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268837 SCANS=4938 43.018963 51.208237 44.003613 84.289787 63.01712 32.61451 64.013054 39.042126 68.008049 68.269234 72.040314 175.614487 72.076859 51.220123 74.09214 92.086037 76.01432 171.294296 76.026741 137.499451 80.009827 90.26738 88.015869 257.821289 90.031807 65.32737 96.040329 29.361694 99.089371 49.554638 100.0737 40.400383 101.023544 207.208405 103.027466 188.21106 103.040802 31.630741 104.013519 40.375107 105.043587 42.606987 108.021439 55.827034 114.019714 40.400921 116.035248 97.19603 119.059784 46.758492 124.074669 60.293148 129.019684 131.531158 130.039551 45.079796 131.023132 153.276077 133.01442 33.765144 133.07312 51.085949 142.015503 70.236801 144.03299 30.966839 157.015778 74.093498 159.018372 327.182465 159.029037 25.705132 159.088486 11.331516 161.033981 38.831654 170.010376 87.619942 185.010651 170.954102 187.014954 87.847961 187.025177 45.57605 187.075897 39.896748 215.010101 45.795826 215.106476 40.818565 233.01944 80.320564 239.103592 79.486885 END IONS BEGIN IONS TITLE=CCMSLIB00016268838 PEPMASS=440.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BFH772 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cccc(C(F)(F)F)c1)c1c2ccc(Oc3ncnc(CO)c3)cc2ccc1 INCHI=InChI=1S/C23H16F3N3O3/c24-23(25,26)15-4-2-5-16(10-15)29-22(31)20-6-1-3-14-9-18(7-8-19(14)20)32-21-11-17(12-30)27-13-28-21/h1-11,13,30H,12H2,(H,29,31) INCHIAUX=JNLSTLQFDDAULK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268838 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268838 SCANS=4939 55.01075 1107.094727 58.021706 55.225883 72.041298 82.488991 73.023773 354.848938 82.025421 1892.547607 83.009735 868.83667 100.03746 2202.210693 109.039619 152.664612 115.052193 175.27507 126.045464 728.3526 139.053101 181.573456 142.03981 59.747589 145.027267 86.924171 152.062408 365.345306 153.031052 110.690308 153.055969 563.654785 153.068497 124.162415 154.039566 1178.897339 160.037247 93.772667 166.043655 128.032684 167.061279 89.720261 167.072983 272.092194 169.072586 126.163895 171.041931 201.091644 178.064682 695.596252 179.073242 1145.905884 180.043167 249.7202 181.064697 112.792564 193.051071 173.446091 194.036346 158.516861 205.076447 239.016495 206.060455 323.473175 206.083023 752.077942 207.068695 1322.718018 207.093597 59.059166 208.078217 350.326477 220.039383 161.607498 233.070892 1361.866089 234.054916 943.540833 234.079117 1701.01709 235.579666 14.147172 251.081161 119.325264 253.089951 120.650566 253.097733 91.309738 261.065826 3265.813965 261.088409 95.274895 262.073639 11039.523438 279.077332 957.780518 303.081116 86.836174 314.078613 238.597885 330.071869 265.242157 341.08728 297.074463 356.103668 68.90155 367.109406 98.026306 372.115051 83.835075 380.09903 114.241592 381.083038 172.370087 383.108978 73.110619 394.115356 1273.071777 395.101135 370.792633 398.116638 178.636307 400.109711 136.990936 420.117798 103.546631 422.111481 650.083923 440.121948 7218.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016268839 PEPMASS=302.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benoxaprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(Cl)cc1)n2 INCHI=InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20) INCHIAUX=MITFXPHMIHQXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268839 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268839 SCANS=4940 43.007191 46.195065 65.033524 425.780853 77.034637 710.071655 89.034729 91.15876 91.052025 3330.271973 92.022316 63.30867 94.039116 242.766632 105.030632 314.601013 106.039894 858.163757 109.027519 346.321991 110.999825 192.109253 116.049057 106.344559 119.048645 1655.508789 120.050354 92.681427 121.028198 124.54631 122.042389 53.709492 125.011688 41.492851 133.027115 104.264091 138.01004 504.127136 138.995117 420.818634 147.041916 99.6036 149.022629 78.458138 150.032074 197.30307 166.071091 42.801098 196.074371 95.862839 201.034836 80.320358 221.081757 140.125854 222.094986 144.856598 229.028549 1005.867615 243.044968 256.114807 256.052399 6235.658203 257.059845 6878.20752 257.748108 13.909627 258.042389 75.896721 258.051941 203.688217 259.074524 87.530151 270.029663 393.213928 284.048218 99.214439 287.034424 3072.942139 302.033905 61.470642 302.057648 23940.220703 302.083221 66.625801 303.746582 23.058912 303.863159 14.051643 304.04361 116.736115 END IONS BEGIN IONS TITLE=CCMSLIB00016268840 PEPMASS=512.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04634817 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1 INCHI=InChI=1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3 INCHIAUX=MCRWZBYTLVCCJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268840 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268840 SCANS=4941 42.024242 59.410038 43.04435 134.64769 45.024128 400.973724 53.031429 80.260254 55.047329 1311.013062 56.043236 205.324066 57.062386 87.52636 65.033249 42.686245 67.036385 49.780556 67.048988 3507.066895 67.057793 61.575069 68.04496 166.001648 69.02877 126.434746 69.065727 84.877914 70.060829 1268.145874 72.077309 168.972443 79.051315 118.124344 80.04554 86.22644 81.066513 1144.74707 82.061951 2834.397705 83.04583 6956.755859 83.058075 21.758867 83.081718 192.894089 84.040558 128.862991 85.061584 3381.897949 94.039436 256.094177 94.061417 50.357197 94.072632 70.185532 95.067696 47.977673 95.082718 36.350834 96.087486 41.747654 100.073906 5669.878906 107.082596 241.613922 109.022697 47.793945 109.09948 15654.983398 109.108772 106.531281 109.203728 12.099964 115.074486 441.04834 120.079674 64.600548 121.101021 154.868713 126.091202 808.685913 126.126808 104.831261 130.085342 61.994507 132.101318 482.511688 136.077621 83.356262 138.125534 306.993683 154.121902 2825.554443 154.133423 18.18289 154.145294 41.742565 162.126358 65.142479 164.139145 51.079803 166.121124 223.929611 170.118027 76.379379 178.122574 165.184341 178.1577 200.003143 180.139114 118.425606 190.15834 2780.613037 191.177567 52.879089 192.135956 33.322216 194.153336 90.887001 206.1539 1799.383057 206.166656 114.796722 208.169647 4501.775391 212.164566 73.002991 218.153397 3547.490967 228.076416 36.249378 236.164597 3930.895508 236.174408 93.058167 237.162689 80.198097 240.158783 177.929352 240.194687 692.221924 245.10025 1846.437866 245.114777 44.196442 246.096786 140.822968 268.190308 14596.930664 268.204742 64.673264 268.208191 48.671631 381.188416 365.743286 480.257019 115.114365 512.260864 45.595955 512.284546 9792.692383 512.306519 90.778008 512.31311 62.507744 513.322083 17.365 513.36676 28.837021 514.279419 42.973812 END IONS BEGIN IONS TITLE=CCMSLIB00016268841 PEPMASS=424.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL26788664 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCCC(=O)O)o3)ccc2c1 INCHI=InChI=1S/C22H21N3O6/c23-21(24)15-5-4-14-11-16(7-6-13(14)10-15)31-22(29)18-9-8-17(30-18)12-25-19(26)2-1-3-20(27)28/h4-11H,1-3,12H2,(H3,23,24)(H,25,26)(H,27,28) INCHIAUX=PYPHMWDHLNOTRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268841 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268841 SCANS=4942 43.028423 93.356506 45.032749 133.400055 51.023727 128.745514 53.038353 114.870178 55.01741 263.220398 68.049156 121.114441 69.033897 295.109009 79.017242 1659.679077 81.033524 794.514832 86.059464 386.292999 87.043739 315.358582 96.044647 608.518311 97.027916 1407.995728 107.049538 55.423355 114.055504 267.384796 115.03833 36.247181 120.045959 17.63571 124.0392 695.154602 125.022827 6270.507812 125.036346 138.946091 142.065323 45.687222 145.065125 70.036682 152.048248 383.981232 158.084595 239.657181 165.070938 77.945404 169.075165 315.054321 170.061752 270.861237 177.069687 135.973587 186.077301 151.542664 187.086502 726.686462 192.081985 92.88443 195.080124 51.435299 204.080246 310.679352 206.057938 138.916458 220.061218 695.876892 220.077072 365.097321 221.110687 61.319149 238.067505 43.985401 248.070526 5349.066895 264.065704 122.614525 265.097809 4135.927246 276.063751 205.382736 284.850372 29.372002 294.100006 267.438812 310.11853 826.829224 407.142731 35.673229 424.15094 4444.93457 425.173401 83.758781 END IONS BEGIN IONS TITLE=CCMSLIB00016268842 PEPMASS=398.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161104 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])c1cc2c(cc1)CC(N1CCN(c3c4OCCOc4ccc3)CC1)C2O INCHI=InChI=1S/C21H23N3O5/c25-20-16-13-15(24(26)27)5-4-14(16)12-18(20)23-8-6-22(7-9-23)17-2-1-3-19-21(17)29-11-10-28-19/h1-5,13,18,20,25H,6-12H2 INCHIAUX=ZRNLPHXYMGQDMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268842 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268842 SCANS=4943 42.033062 110.574791 44.049355 110.834099 55.017319 156.671005 56.048107 148.845505 58.064571 114.419182 70.064293 255.535645 77.037384 234.867355 78.04557 78.237381 79.054512 103.901031 85.0765 78.04705 94.066032 182.54982 103.053871 646.819092 104.050751 98.415329 105.03315 50.205395 107.048729 78.009315 108.043915 46.411232 108.050446 77.516502 109.027054 36.867611 109.052124 153.487045 115.054466 87.443192 118.065811 89.416321 120.059944 87.867477 122.059837 1717.600098 123.046799 23.002104 131.048828 2037.524536 132.049606 74.773888 132.056747 7074.059082 135.042709 156.235092 136.038269 45.582027 149.058899 164.993164 150.054626 2019.002075 151.077896 46.56303 161.047089 654.348328 163.075638 78.806358 164.070114 1427.656982 164.080811 35.510735 165.078232 1478.317749 175.061005 81.791901 176.06987 238.453537 177.073013 100.196609 177.079391 157.467102 177.980682 23.335266 178.037338 77.332344 178.050629 945.043579 178.086075 53152.871094 178.101929 223.019958 178.113312 17.138285 178.980469 10.212827 179.103027 46.502968 179.274567 29.975769 179.320572 22.20001 179.335236 34.576996 179.572479 17.324112 179.705093 37.569855 179.836075 10.669394 180.184372 18.899616 190.088333 111.012436 191.08754 118.602867 204.101532 212.600952 205.098694 255.010315 219.112869 904.957031 220.108154 92.450493 220.120544 10233.81543 220.130447 76.968681 221.093155 244.669479 221.119629 19.436178 221.271027 13.829155 222.132401 666.156921 380.161835 167.874603 396.163269 47.318306 398.171143 4831.26709 END IONS BEGIN IONS TITLE=CCMSLIB00016268843 PEPMASS=290.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clofedanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl INCHI=InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3 INCHIAUX=WRCHFMBCVFFYEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268843 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268843 SCANS=4944 42.033577 1101.096191 42.042839 60.795246 56.049477 579.753113 58.058399 106.47834 58.064865 77658.125 58.074203 1436.229736 58.286049 240.27597 58.29039 151.3638 58.605629 18.167952 59.062023 225.236786 137.016312 105.858757 138.993881 161.381607 139.00441 269.303864 END IONS BEGIN IONS TITLE=CCMSLIB00016268844 PEPMASS=433.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vofopitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3 INCHIAUX=XILNRORTJVDYRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268844 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268844 SCANS=4945 42.034286 77.187042 55.054157 459.252991 56.048195 169.337845 58.065769 39.39397 65.038292 109.612663 68.049568 219.296844 70.065018 444.266876 77.038956 120.960045 79.054192 320.351227 82.065094 1471.783447 84.066254 51.132717 84.080528 2203.369385 91.054024 3232.648193 91.059769 75.466347 91.069542 62.79871 92.037842 36.210743 98.082947 47.229874 103.053986 1117.28186 104.049019 297.60614 105.068993 319.46875 106.0644 537.567993 106.072975 42.242325 107.049393 52.044891 108.080566 87.48835 109.046242 69.856277 114.034309 139.99472 115.05378 897.130249 116.048347 78.146164 117.057045 1011.966431 117.069679 1140.953369 118.065117 224.999069 119.072426 363.466766 127.035728 97.905624 127.052696 80.663872 128.060837 784.257874 130.064758 1255.230957 130.073837 91.558418 131.057938 101.231918 131.073822 93.303566 131.085434 714.057129 132.022537 137.022171 132.067596 259.289337 132.080643 4899.543457 132.090118 122.975182 134.040283 283.458466 134.061478 45.301327 135.063614 41.27261 136.075516 90.707993 141.069214 42.257069 142.075531 30.348816 143.085403 112.79776 144.079651 48.911781 151.083969 74.583023 152.030914 400.882965 154.04454 101.925217 157.040421 149.554596 158.095993 332.378448 159.034927 522.036072 160.112091 18898.367188 160.120636 49.198784 160.12767 59.822529 161.070618 144.147598 161.190628 10.684743 167.043182 31.580915 173.108444 73.720146 176.083206 58.903198 177.046814 44.741863 177.138351 69.144318 179.041489 3580.211914 179.061401 35.510765 181.057419 439.920837 186.102859 51.54686 189.136551 110.191818 199.028259 55.285999 199.047424 4524.070312 199.05954 86.23896 199.080399 45.274994 200.052292 94.56205 201.063812 2019.832642 202.035278 43.234261 202.111404 34.231182 209.051666 99.299423 209.106155 63.099461 213.052505 48.448517 217.057022 85.48217 217.119186 54.941139 219.074936 49.384102 227.050125 133.384857 227.055847 129.589325 229.058395 9233.466797 229.735168 12.383888 244.071396 135.119904 388.157288 78.480034 END IONS BEGIN IONS TITLE=CCMSLIB00016268846 PEPMASS=374.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Transcainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1 INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27) INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268846 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268846 SCANS=4947 41.03891 131.720917 42.033245 337.930054 43.017838 594.986328 43.02042 48.419003 44.049026 326.090973 46.065269 94.7631 53.038509 1468.093994 55.05368 1119.652588 56.04945 279.396027 69.032532 224.208817 69.071045 209.489777 70.065651 68.979294 71.047829 92.232971 77.037544 144.93457 79.054153 811.508484 80.049965 251.264099 81.032883 255.387146 81.069557 3392.140625 81.075043 141.911957 82.064384 506.879761 83.04863 2186.360352 91.05307 163.986542 98.059082 179.463577 98.096069 5945.550781 98.10376 100.084595 103.051849 134.925095 105.069168 2412.956543 105.084396 33.528042 106.064232 87.692299 110.059769 1797.033325 110.095924 3092.225098 110.104561 69.120506 115.054474 162.67897 117.056442 115.953842 118.064545 445.268219 120.079758 1623.083984 127.121964 80.125145 128.107117 4430.461914 129.069687 480.593262 131.0728 874.312378 132.080063 2353.557373 134.096802 1397.771729 140.106308 598.593262 142.063904 2955.244873 142.078079 166.373215 144.080902 449.295074 146.059769 6154.97998 146.096313 6513.239746 148.075531 1965.551514 148.086868 47.105404 148.112259 1396.21936 154.122681 519.861267 156.081268 1632.674927 156.090073 88.869682 158.096359 466.031525 159.068161 162.101257 159.103668 467.62204 160.075531 8979.394531 160.090454 48.755802 161.092194 18.627861 162.127319 100.885376 172.076126 119.982437 172.112244 109.845291 173.082703 154.646469 174.091705 3868.251465 174.101349 91.65773 174.127533 485.94812 178.122284 175.899292 180.137344 131.363647 184.106842 84.839256 186.091934 513.143311 202.049805 109.374161 202.102386 89.87674 202.123032 78334.9375 202.140015 1121.339233 202.441956 16.24416 202.535919 94.667503 202.543762 75.100487 203.040955 34.599072 203.111725 24.525053 203.117538 83.047142 203.351227 47.654015 203.397278 11.316684 203.885849 14.02409 204.168411 54.282543 204.34021 10.375148 225.196213 1936.610962 231.150116 33.478664 311.200348 41.711224 311.212891 110.621964 329.222809 6127.556152 329.235901 76.221947 329.256622 23.058012 374.282288 972.38739 END IONS BEGIN IONS TITLE=CCMSLIB00016268847 PEPMASS=336.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161214 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3cncs3)cc2)C(=O)O1 INCHI=InChI=1S/C15H14FN3O3S/c1-9(20)18-5-11-7-19(15(21)22-11)10-2-3-12(13(16)4-10)14-6-17-8-23-14/h2-4,6,8,11H,5,7H2,1H3,(H,18,20) INCHIAUX=VRQMYABRBQHVPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268847 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268847 SCANS=4948 56.049171 1131.089233 75.022598 73.875656 86.006104 101.451073 97.081314 55.038177 104.050034 41.805511 109.045052 242.722763 115.054077 310.796509 121.009773 203.052124 122.053589 45.987556 123.064529 83.823608 124.055519 1446.390259 133.044083 114.171021 134.038223 52.475994 135.048294 310.523041 140.007462 59.639999 140.012589 80.980736 142.051178 17.240942 142.065689 281.355103 146.051254 18.285894 148.021057 671.23761 148.05423 189.552124 150.034454 203.119247 150.056885 70.903877 150.070129 333.767181 150.999985 438.715118 152.008362 2158.20459 153.016571 70.142303 154.065491 143.720352 159.026047 134.182968 160.055954 49.437149 161.062973 352.224121 162.071152 2878.853027 163.071808 24.79497 165.017517 133.411255 167.020706 829.072144 167.057983 57.102837 169.010895 58.980267 172.057419 332.688019 174.038406 22.797886 178.01207 390.174469 179.020813 685.186035 179.031509 66.39048 186.036346 571.119629 187.066376 99.611649 189.083496 184.365051 191.020538 759.530151 192.03125 30.597273 193.035309 728.35907 194.030762 1961.470581 194.041458 181.339935 195.038666 3793.374756 196.025299 55.734146 196.035248 45.948101 204.027237 216.592392 205.038544 41.213112 206.043762 601.450256 207.03891 1513.596436 213.048538 157.857986 216.028763 50.809399 218.030121 84.093094 219.037872 704.445251 221.01619 143.237076 221.022629 145.486969 221.054581 1434.296387 221.065735 61.851387 230.079346 51.286175 231.038742 153.829453 233.054474 13878.382812 233.071548 38.818455 237.04985 1396.933472 237.055878 25.348288 239.029221 524.432556 249.073456 64.322617 250.080353 382.887756 252.069 46.077206 274.081543 149.708771 292.091858 11301.119141 292.105225 39.243271 292.111694 96.738441 293.081909 84.825272 294.0737 110.245132 336.081299 4396.514648 337.079865 357.802887 END IONS BEGIN IONS TITLE=CCMSLIB00016268848 PEPMASS=402.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acalisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1 INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27) INCHIAUX=DOCINCLJNAXZQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268848 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268848 SCANS=4949 44.04945 683.189514 67.027252 37.482235 68.050087 46.540428 77.037682 156.547165 78.042404 26.697161 82.039711 39.106934 83.029716 56.443039 90.032196 15.101611 91.053886 170.765198 92.024261 64.249207 93.028267 48.904858 93.044083 71.667587 94.039795 1050.34314 95.028549 36.02636 104.048218 412.640198 108.055321 453.717072 109.050133 230.34317 110.039757 798.626892 118.039703 435.418396 118.06517 528.601624 118.071457 46.755085 119.03524 1517.311768 120.03672 14.986482 121.050972 1622.005615 122.040802 248.626511 123.025101 86.92131 128.049072 3833.50293 128.056931 94.957787 128.062897 32.971516 130.064743 365.543579 135.066376 5082.631836 135.076797 86.212326 136.061829 4640.154785 136.07695 34.281193 137.058914 90.902313 138.034363 1251.351929 138.048096 30.207134 139.04129 46.07415 145.049881 199.336182 146.059921 3651.783936 146.069 153.66333 148.019135 206.664795 160.065109 49.699112 161.065933 62.419254 162.036575 29.347725 162.056351 49.416344 162.067444 69.981651 162.077484 37454.546875 162.087509 54.693268 162.093475 151.193375 162.840103 21.828497 162.917221 12.311232 162.953888 11.185879 162.959839 15.553559 163.052628 64.370033 163.204025 19.017185 163.297653 10.002998 163.362686 39.149826 163.455048 27.041903 163.798477 21.762753 164.051529 37.340775 165.045242 95.949165 172.061157 25.472828 174.036331 18.31559 212.092484 23.065155 213.081787 55.784752 224.071457 50.942429 241.050217 14.115685 241.07724 5029.923828 251.063187 48.998722 252.069275 1928.697632 256.063873 35.337849 265.11792 38.763622 267.092957 6420.278809 268.960938 15.359166 282.095428 19.389259 282.106812 39.792534 294.10498 43.65012 309.086334 155.893402 309.090942 77.953079 310.089966 33.496742 359.104248 39.754486 360.108063 68.809914 385.109131 28.433666 385.121399 337.794281 387.122864 100.884697 402.147308 3662.95166 402.156311 23.868319 402.17038 64.345886 402.209198 43.261147 403.163788 60.401176 404.036499 15.564348 404.140839 32.661358 END IONS BEGIN IONS TITLE=CCMSLIB00016268849 PEPMASS=447.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Febantel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)Nc1c(NC(=NC(=O)OC)NC(=O)OC)ccc(Sc2ccccc2)c1 INCHI=InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27) INCHIAUX=HMCCXLBXIJMERM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268849 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268849 SCANS=4950 45.03344 9747.373047 56.012035 316.569885 58.027763 71.197159 59.012367 469.815094 65.03775 204.594315 69.008064 265.317017 69.044373 169.962494 76.039436 130.333633 78.045464 458.708923 83.023773 4149.866211 83.031403 64.817711 91.053452 86.831703 93.056969 159.589203 109.010498 6855.531738 109.01841 136.557526 109.026817 109.124565 109.033516 80.714432 111.005814 176.116745 118.052094 1417.039062 120.068024 132.556412 122.005791 113.917725 131.060989 288.285126 134.047577 232.211929 144.068451 137.038422 145.039337 633.31189 145.063354 1311.332153 146.046951 664.855591 147.080612 55.243816 149.016922 1274.99292 159.001251 116.389954 159.042297 1837.508545 159.079239 420.232117 161.035034 257.360016 165.012802 82.076614 167.027405 67.663139 170.034943 84.46936 171.026245 193.607178 171.04213 1478.935059 172.060394 97.986107 174.04335 288.017731 174.994308 73.141953 176.027588 75.500397 183.025894 152.29187 186.02919 93.757713 186.034851 108.667198 186.054047 63.382545 190.006943 854.970581 190.013077 80.033585 198.0345 102.523926 199.034225 94.785057 200.045532 74.819717 202.006165 253.489136 202.049759 129.70755 203.068359 383.102631 204.076767 618.64325 205.007919 70.891731 209.027649 54.032856 210.037048 374.117279 212.052261 93.454193 212.07077 121.806717 213.041183 226.13208 214.048615 1186.59729 215.002121 100.360794 216.065323 76.12825 219.064041 59.835606 222.032333 77.493584 223.03302 112.239449 225.04718 226.960876 227.064087 5761.60498 229.036346 849.094116 235.095856 162.317657 237.048645 325.732849 239.062408 673.690063 239.076675 54.137356 240.056915 108.572937 240.070587 208.975586 240.079025 70.416771 242.043121 180.51442 243.060822 391.602478 245.011368 102.27327 246.074341 424.005219 251.064407 71.279793 252.058212 78.133873 253.043076 178.851929 253.079651 163.498169 254.074844 702.293518 255.053345 157.720001 255.059326 420.78244 255.068619 123.552963 255.082138 65.961494 261.052643 125.731026 261.062195 1498.965088 264.058807 329.689026 265.03299 64.072922 265.043884 140.312653 265.129364 85.768044 266.028503 91.643066 266.037292 379.769104 267.046234 4673.793457 267.067688 82.660835 268.078308 84.610703 268.091888 215.486298 269.043457 91.945229 269.074768 437.916382 271.089142 228.936096 274.067261 67.446587 278.040649 297.637207 278.076721 96.636993 280.054352 20578.175781 280.071259 109.139557 281.040985 202.419098 282.049957 320.517609 282.090149 60.582695 283.09079 69.950737 284.081726 57.457176 293.04187 97.888039 293.05072 290.279022 293.079865 77.077271 293.087982 95.878906 294.0336 1221.487427 295.069427 287.479706 297.069611 1780.303467 300.079437 531.029663 305.035522 77.416214 306.056824 103.925896 307.060913 186.360382 308.047821 875.821228 311.05838 1154.869019 312.068115 254.08548 312.080536 10446.93457 312.098999 65.964264 314.073792 171.082687 321.042816 56.403847 321.079498 496.320984 322.933289 54.9617 323.059967 11502.848633 325.055969 383.134247 325.07547 1250.600464 333.042969 63.842976 339.091705 962.975403 340.075348 869.119873 344.105774 225.541885 351.055206 3219.80127 353.051025 69.490959 355.085571 1005.697083 365.070953 3156.136719 370.083862 65.488045 383.080994 10221.923828 383.107819 146.195709 415.10434 155.061218 END IONS BEGIN IONS TITLE=CCMSLIB00016268850 PEPMASS=373.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1911882 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCCNCc1cc2c(cc1)OCO2)c1nc(-n2ccnc2)ns1 INCHI=InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3 INCHIAUX=ZJFFPGMGWOEQLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268850 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268850 SCANS=4951 51.020126 314.021973 55.013668 44.519863 56.046688 137.926666 58.062798 40.129654 59.987221 155.557251 60.9953 137.772614 61.008308 53.535122 65.036674 45.036602 69.042717 1420.179443 71.988747 21.231047 72.995361 42.040443 75.010384 22.130344 77.036659 5005.120605 77.046944 89.264748 79.052666 4065.32251 79.06208 43.990509 84.99157 63.331787 85.992409 53.138145 88.019821 240.12587 89.015373 74.195389 94.039513 689.508972 97.07505 82.808823 98.082352 146.230103 100.007645 1064.985718 105.032814 2364.656006 105.042351 130.863846 105.051537 85.31562 107.048775 861.191895 113.00322 584.265869 126.012108 349.024445 128.026947 42.242573 134.926697 39.273029 134.951309 43.090858 134.965012 81.761421 134.985886 37.463169 134.996719 99.597893 135.031982 68.633247 135.043716 73584.34375 135.052139 32.502701 135.057693 665.077637 135.062912 17.480787 135.208557 13.615672 135.382431 39.314262 135.706787 28.75206 135.719925 26.707956 135.728439 24.539452 135.744125 27.132671 135.791748 11.798148 136.028061 53.733925 136.309662 14.163143 136.3965 18.475609 136.64415 17.490223 137.078796 86.198364 140.027664 229.203156 141.022293 326.777039 141.035751 336.578217 142.042938 3341.430176 142.052658 89.201416 144.038742 42.301857 152.013565 108.224648 153.022202 132.507767 156.060181 74.61348 171.069916 83.984024 180.033875 530.012024 182.050247 1822.511719 183.070938 26.783558 194.049484 104.794373 195.054581 196.830978 196.066544 34.399326 208.067017 244.685272 222.081406 128.375381 251.101959 131.98877 251.107422 212.964645 252.111588 114.277229 328.142639 47.604179 373.143799 1285.81897 END IONS BEGIN IONS TITLE=CCMSLIB00016268851 PEPMASS=398.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161104 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])c1cc2c(cc1)CC(N1CCN(c3c4OCCOc4ccc3)CC1)C2O INCHI=InChI=1S/C21H23N3O5/c25-20-16-13-15(24(26)27)5-4-14(16)12-18(20)23-8-6-22(7-9-23)17-2-1-3-19-21(17)29-11-10-28-19/h1-5,13,18,20,25H,6-12H2 INCHIAUX=ZRNLPHXYMGQDMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268851 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268851 SCANS=4952 42.029217 120.456284 44.045372 158.777756 55.01532 636.926025 58.062241 105.392601 70.063049 448.112396 78.031517 71.128601 79.040138 88.305099 79.05378 665.340576 81.032211 337.003876 91.052155 529.502563 92.047142 143.870239 94.038795 114.923882 94.064156 896.619568 95.036957 122.882355 102.045876 194.89238 103.053772 1408.443726 105.0373 85.889809 106.064369 562.751404 106.070267 64.491798 107.048965 487.572815 109.027908 554.490234 109.051567 463.753937 115.056267 149.186935 118.065666 127.838974 119.047752 171.175354 120.044434 392.93988 120.057129 380.554962 120.078438 237.677399 122.059334 4454.097656 131.048813 6609.088379 132.04422 245.847626 132.056671 19341.070312 132.06546 206.413437 132.073929 128.426163 135.044449 428.42099 135.090546 77.0802 136.039352 192.615204 136.053101 301.925568 138.056061 174.733978 146.060196 148.186249 148.037277 221.351501 148.051987 434.098724 148.075256 400.125092 149.059662 661.620361 149.107376 90.49424 150.05481 5058.147461 150.066437 112.068352 151.05368 101.630203 152.070343 160.481735 161.04657 746.833435 162.054642 614.547302 163.062607 591.380127 163.07016 159.200287 164.070633 3957.003906 174.056351 48.596951 175.065033 86.075409 176.070831 1033.379639 177.795822 25.818129 178.001114 126.579086 178.021912 67.081902 178.050156 2164.388916 178.060898 31.898352 178.086884 179009.453125 178.103088 3953.505371 178.271362 28.672367 178.281693 110.525322 178.315567 22.9531 178.474152 232.675858 178.48259 276.376221 178.710251 15.250175 178.781479 13.822789 178.79538 30.04059 178.848755 14.738929 178.882294 11.603873 179.097061 265.482788 179.229553 12.190433 179.325653 23.556227 179.953903 15.992932 180.166458 36.727116 190.086517 146.697113 191.081635 331.723572 192.090515 131.954391 192.10318 68.8498 202.08815 76.729721 204.101135 454.986603 205.095764 299.585754 205.1082 93.378265 217.096466 53.169182 219.114182 2762.471924 219.998215 58.958115 220.102722 91.717415 220.120438 30918.398438 220.139023 262.717957 220.33902 26.492737 220.929794 25.426662 221.045425 33.550449 221.093887 122.538864 221.108704 103.095825 221.214691 22.268993 221.35054 64.353699 221.485748 50.101448 221.585724 20.314222 222.088669 24.566448 222.796646 12.600896 355.127502 142.559967 380.162933 380.715302 396.161224 136.038498 398.171021 11363.193359 398.197662 108.413452 398.21933 34.088238 400.193176 48.517864 END IONS BEGIN IONS TITLE=CCMSLIB00016268852 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Noxiptiline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCON=C1c2ccccc2CCc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3 INCHIAUX=GPTURHKXTUDRPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268852 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268852 SCANS=4953 40.608307 26.020325 42.030025 602.003723 44.045551 1491.331665 44.052597 85.380432 51.019444 25.513563 56.046848 421.039459 58.062386 3326.944824 58.630486 11.624481 70.062973 1439.894531 70.070557 106.25589 71.070793 31.267403 72.078857 18889.443359 72.084999 139.357132 72.088448 122.321846 72.522987 12.317019 72.550507 31.864079 72.579056 13.005303 72.669022 18.400459 72.694572 17.341522 72.722427 11.915496 73.075294 197.416 75.022934 93.218651 77.036598 1358.75769 86.059235 80.985764 88.074104 852.62207 91.051834 85.607239 101.037842 598.948059 101.047302 125.753716 102.031921 45.267208 103.053772 771.369812 103.063835 52.508709 105.042847 37.434628 115.052078 32.445698 116.048233 210.218002 119.048515 72.087738 128.049042 3989.154541 128.067642 26.953779 129.044495 224.540863 130.06514 351.009216 146.059479 346.744568 151.054657 194.854691 164.060837 35.525364 165.067444 74.433281 166.063034 188.185928 166.069672 30.485428 166.078568 60.632053 167.073685 468.20108 176.062454 233.977951 178.064407 149.968124 178.077911 9829.077148 178.090271 108.577042 179.040451 74.750793 179.085388 9939.217773 179.103592 65.374474 180.076462 207.815689 180.104538 93.059265 189.068481 75.805466 190.063614 93.078682 191.072617 1514.115601 191.085327 54.030094 191.109787 38.865913 192.089523 94.121269 193.09079 56.576588 203.085754 49.541763 204.080688 6661.835938 205.01886 28.563997 206.070984 18.177588 206.096588 29368.097656 206.107117 40.091644 206.114578 110.111176 207.1185 24.596766 207.136978 20.827097 207.507111 12.163401 207.696304 28.889528 207.894165 30.52961 208.098007 54.185425 208.272263 27.352425 209.117935 103.822067 219.105957 63.507923 220.113846 173.570511 250.123108 157.135696 END IONS BEGIN IONS TITLE=CCMSLIB00016268853 PEPMASS=480.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-609754 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1 INCHI=InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3 INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268853 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268853 SCANS=4954 41.029064 18.079691 42.029835 2561.811768 42.035328 57.095764 56.046661 1656.798218 83.000732 40.794052 83.058929 72887.507812 83.070297 974.974976 83.323174 75.032501 83.637871 17.36536 83.644989 30.270391 83.696053 13.36937 83.867966 15.640216 83.899399 24.048594 83.921593 22.820332 83.943611 33.190319 84.054947 331.396027 84.136681 25.572077 84.164536 38.863575 84.248314 10.481051 84.397697 37.229382 84.464355 12.539486 91.382034 32.915321 110.99855 789.103882 112.994675 130.051926 129.009796 144.714462 138.994095 7393.758789 139.005585 394.248047 139.0121 89.588921 140.990738 1081.773804 203.085205 45.541725 286.087982 271.088684 396.479828 40.901958 398.093964 3111.418701 399.470947 19.747477 480.06134 21.225859 480.125031 89.323708 480.147308 13652.03418 480.173798 157.050629 480.195068 18.643948 481.17157 51.243835 481.197205 25.884752 481.389893 15.348378 481.449524 24.998241 483.196899 26.296474 484.000732 20.796474 END IONS BEGIN IONS TITLE=CCMSLIB00016268854 PEPMASS=414.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163001 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 INCHI=InChI=1S/C23H18F3NO3/c24-23(25,26)19-12-10-17(11-13-19)16-6-8-18(9-7-16)21(28)27-20(22(29)30)14-15-4-2-1-3-5-15/h1-13,20H,14H2,(H,27,28)(H,29,30) INCHIAUX=ZZQUAFPPHOXLAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268854 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268854 SCANS=4955 77.036835 245.578949 79.0532 240.914703 93.069611 636.88208 103.053787 1480.001831 105.06823 92.914925 107.047928 112.324448 119.084999 25.347872 120.05777 38.591064 120.080437 13116.299805 120.086395 237.633179 120.091522 143.571777 151.054596 344.469055 152.061844 33755.925781 152.077286 261.458221 152.14949 11.930504 170.052521 156.389175 201.051041 25473.353516 201.060944 199.040619 201.069336 132.652863 202.122589 32.377132 202.139999 37.864227 220.048859 158.384201 221.05748 10511.085938 221.0755 159.459351 239.069382 383.869476 249.031174 185.330139 249.052368 140699.09375 249.071854 5857.789551 249.510757 301.8591 249.520538 366.506195 249.633911 40.81628 249.957611 14.908439 250.038589 20.258543 250.07106 28.629309 250.200012 38.635777 250.36203 26.894632 250.374954 19.477242 250.602646 14.760262 250.916519 35.653915 250.981201 43.197124 252.58815 28.696815 END IONS BEGIN IONS TITLE=CCMSLIB00016268855 PEPMASS=288.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dazadrol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1 INCHI=InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19) INCHIAUX=DITYEPYMBCHKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268855 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268855 SCANS=4956 32.99081 103.991737 42.030258 429.03714 44.04565 3952.144531 51.01965 1956.553589 51.024323 112.066193 71.044891 436.257812 71.058754 128461.070312 71.068382 4317.355957 71.108864 22.312962 71.187363 25.737539 71.236511 41.436489 71.302925 449.312622 71.308357 416.952209 71.404869 21.579035 71.589149 28.448219 71.686119 39.730358 71.759857 41.439518 71.984398 29.179644 72.055252 580.018372 72.069374 201.846344 77.857971 162.103455 77.976372 137.337402 78.00238 178.044235 78.010338 161.60083 78.032463 140559.96875 78.042793 4793.638184 78.106628 12.995055 78.288445 469.189362 78.405533 25.99637 78.816704 22.552387 78.836975 48.248314 79.028778 512.584167 79.041718 83.617973 80.047867 7163.63916 92.047775 101.769707 96.043182 11968.794922 104.049088 126.295311 105.044785 1201.0625 106.027916 23015.916016 106.038124 186.626968 106.064781 192.989761 106.693962 23.756254 107.022736 104.222404 110.998962 3036.704102 117.057976 382.598572 120.056206 77.474579 121.060745 33.764542 124.038887 1758.236572 125.014664 597.990601 129.009354 224.62439 129.058456 67.920372 130.064957 343.351013 131.072433 174.359589 132.066238 159.392151 132.079315 117.463142 138.010818 98.339088 138.994141 10126.916016 139.005127 729.054382 140.991394 582.677124 149.09668 222.198196 156.069336 284.754547 157.076019 212.594543 158.083588 3217.498047 158.09317 104.443054 167.072647 7208.822754 192.04126 166.724548 192.068466 525.067993 193.052475 1286.326294 202.041382 1549.708618 206.072906 154.019623 206.085785 205.578156 207.092316 634.507324 209.046646 1373.062378 218.036606 21198.888672 218.05159 67.927887 219.07457 198.668411 219.081024 98.562531 220.08551 431.300049 229.031036 89.254349 229.051239 81.663132 231.070129 163.794464 234.103271 6021.24707 235.110001 7895.374023 242.046707 67.685959 243.070389 73.317322 259.06427 330.616516 270.078766 5057.175781 288.088379 295.022278 END IONS BEGIN IONS TITLE=CCMSLIB00016268856 PEPMASS=484.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avanafil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Cl)cc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1 INCHI=InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30) INCHIAUX=WEAJZXNPAWBCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268856 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268856 SCANS=4957 51.020058 432.723236 56.046406 128.331818 67.05217 339.378845 77.037041 2849.590576 77.047752 29.103399 84.079506 1482.649048 85.063499 403.249268 91.053474 99.410683 93.043953 332.05069 95.02182 184.245377 95.047684 76.262001 99.064514 68.860718 100.075264 105.439056 102.090195 48.233265 105.032425 4145.398438 109.073616 51.987446 110.058418 132.117233 111.053879 114.319313 112.005127 30.417053 119.050102 92.702507 125.014748 127.446266 135.041107 52.97097 136.049881 500.019562 136.056747 45.433201 147.078918 97.550171 154.968842 68.325623 154.982361 32.391163 154.996246 130.104828 155.006927 140.224533 155.01355 112.891289 155.025742 53033.355469 155.037399 102.384987 155.041489 593.679382 155.702591 23.119875 156.062134 35.063847 156.253738 33.94622 156.265182 51.025272 156.412399 35.700695 156.43515 17.005919 157.022705 7326.581055 157.034103 229.836533 162.089706 203.582001 170.037354 71.049789 172.09024 42.668045 176.105011 99.90815 188.080765 138.498688 190.096298 182.01741 194.116669 294.699554 205.106888 355.328217 206.091583 200.477768 215.091721 347.13501 219.087357 256.66803 221.103027 3287.041504 221.129395 34.219284 228.07692 34.593838 233.102631 1958.722778 315.100342 112.143059 325.084656 73.592041 328.152161 282.374237 329.08078 106.982384 331.132294 270.614655 333.13266 50.395416 343.09491 432.185669 349.129944 39.489292 349.142365 1274.837524 351.139801 195.401154 357.110443 2297.05542 374.813324 49.949749 375.101837 52.965572 375.121643 44359.429688 375.145325 503.919983 375.292206 37.797222 376.546814 21.567417 376.721863 21.827854 377.266052 12.377921 377.402435 41.313004 377.545166 38.159462 438.141754 57.737293 466.17688 390.196289 468.17392 137.520981 484.186035 5102.628418 484.214355 33.846703 END IONS BEGIN IONS TITLE=CCMSLIB00016268858 PEPMASS=515.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=W385HS2JPV [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCc3cccc4ccccc34)c2s1 INCHI=InChI=1S/C26H30N2O5S2/c29-23-10-9-21(25-24(23)28-26(30)34-25)11-14-27-13-4-17-35(31,32)18-16-33-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30) INCHIAUX=AAZOUMYVCNRDMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268858 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268858 SCANS=4959 43.049786 94.944168 45.029118 72.1912 55.051437 27.913181 77.003304 184.624786 77.036659 251.795486 85.008904 51.303978 89.003555 166.642883 93.000511 116.097435 107.015289 3343.00293 107.029175 56.283279 108.993584 27.792046 115.054214 904.288757 127.054466 169.446762 128.061768 374.12442 129.069183 1195.230957 129.075195 32.71851 133.030685 199.535873 138.986588 231.598404 141.070694 255.095551 142.073257 42.724201 143.085098 103.110497 145.064041 56.514904 149.029556 52.444397 149.042175 50.665894 151.042007 2217.242188 152.062119 96.744133 153.069702 3885.36084 153.087311 37.337955 153.191223 12.585111 154.16864 25.834707 155.033905 48.119461 155.05864 199.387558 155.075363 56.537037 155.085159 70824.328125 155.100052 628.662292 155.446548 81.752464 155.454498 49.975506 155.644653 16.642643 155.77388 23.481936 155.79007 22.621929 155.849396 11.177615 155.985489 30.44733 156.044327 19.084494 156.167679 12.460351 156.188644 33.113213 156.245575 35.954124 156.333923 25.187284 156.584488 13.676039 165.069244 636.262573 166.032242 60.711365 167.085556 2606.973877 167.096161 47.891464 169.102325 109.741302 180.008316 13.348779 180.094055 114.226112 181.100967 2873.421875 181.114914 14.540648 185.093292 72.124229 193.102066 184.053207 194.028091 112.200851 194.104553 119.822319 195.105743 62.996159 195.116974 5400.689941 199.10997 121.81427 213.074249 32.535229 219.115921 95.016068 220.042679 173.584427 221.132385 64.582108 223.140839 38.090885 233.063904 51.319096 234.056503 34.958351 253.607452 32.823975 259.079773 102.074005 261.092865 49.316547 277.090515 87.961418 287.106934 90.538849 305.120087 8309.029297 305.136505 20.962521 305.145477 49.416771 306.136566 99.754402 307.115509 312.96933 315.131866 92.2155 330.044312 195.50882 348.109894 40.395557 388.131073 29.690216 388.139771 21.572056 498.137268 377.403778 515.165894 597.259766 515.174744 30.219212 END IONS BEGIN IONS TITLE=CCMSLIB00016268859 PEPMASS=384.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15276018 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cnc(NCc2cc3c(nc2N2CCOCC2)n(C)nc3C)nc1 INCHI=InChI=1S/C19H25N7O2/c1-4-28-15-11-21-19(22-12-15)20-10-14-9-16-13(2)24-25(3)18(16)23-17(14)26-5-7-27-8-6-26/h9,11-12H,4-8,10H2,1-3H3,(H,20,21,22) INCHIAUX=XMGPQSFXHUQCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268859 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268859 SCANS=4960 41.034527 150.969666 42.029766 78.358612 43.013401 62.619999 45.029118 48.282265 53.035244 68.677635 56.046467 748.815186 57.030945 45.467381 65.03656 228.980499 67.027428 129.790985 68.047623 1247.806274 68.052757 44.728058 69.030563 54.574432 69.057465 36.824566 70.026833 149.737625 77.036568 79.535484 78.031166 83.867363 79.052971 95.74675 80.047081 96.398537 84.042534 497.860046 85.050797 2132.75415 90.031937 68.920547 91.040604 38.606647 91.052483 111.528366 92.047928 1250.912964 93.043251 156.242279 93.055519 179.937454 104.04808 125.496643 105.04467 65.336029 105.052994 61.829914 105.067841 60.982048 106.064514 286.711487 107.059525 178.746506 115.054749 42.884476 116.04985 81.711075 117.044502 110.230804 117.057091 197.789825 118.040558 62.126755 118.051041 109.685837 118.064926 50.811073 119.059448 1100.914062 120.055473 362.034698 120.066338 125.467743 121.075157 320.122253 124.050156 294.08844 130.051987 68.715034 131.060349 137.826553 132.067123 297.376678 132.079208 63.844509 133.064163 80.22039 133.075455 839.44342 133.087662 49.599529 134.070847 122.805977 143.058975 180.942688 145.05127 48.4328 145.062729 148.950882 145.075745 146.161819 146.070175 170.401779 146.079727 75.157059 147.078873 143.389114 148.086731 413.117188 148.094727 68.921623 150.104401 50.413185 152.080109 165.067368 157.075684 105.210716 158.055069 38.275978 158.071274 239.262909 159.067673 60.679413 159.091949 76.092941 160.086639 6205.463379 160.099136 94.378159 160.113297 36.968452 161.082581 103.773338 161.095886 346.984253 162.06514 66.331383 172.075012 163.431915 172.086227 222.96254 173.081528 119.282242 173.091461 62.623425 173.106689 174.208496 174.088821 244.812134 174.096222 85.082565 174.103592 427.504028 174.115967 53.84037 175.103561 73.812431 176.081055 158.987732 176.104309 474.674408 176.117188 426.860229 177.088928 838.128479 178.097702 1608.212769 184.088638 38.979591 185.083145 117.842613 186.089508 227.960541 186.10022 64.951515 186.104065 68.355148 187.097733 1627.770386 188.091721 40.248344 188.117157 185.002777 189.08316 38.07999 189.113449 10372.105469 189.124054 105.912704 199.09787 706.326721 199.107529 40.729309 200.105942 113.403816 201.113235 1877.236694 201.126434 59.615711 202.096039 155.603699 202.12088 2446.518799 203.12825 545.19397 204.112518 47.596416 213.118454 49.102493 215.128952 987.88623 216.126343 70.953072 217.108292 5449.967285 217.117844 67.561134 217.129303 56.127632 217.144638 5873.029297 217.153351 57.464241 217.160202 54.047314 227.130112 287.245819 230.111298 40.055676 230.11705 124.060898 233.13916 2144.4104 245.10701 51.946941 245.12236 135.224869 245.139404 46306.117188 245.158905 306.453064 246.12854 67.000542 246.165192 63.560688 END IONS BEGIN IONS TITLE=CCMSLIB00016268860 PEPMASS=513.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taladegib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268860 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268860 SCANS=4961 39.01897 32.153049 41.034321 56.331734 42.030544 37.509693 53.035713 34.424591 54.031322 235.906113 55.051281 494.337341 56.046566 64.240677 65.036308 258.197266 66.031342 766.028992 67.051758 1196.145386 68.047768 93.180931 69.0429 253.88916 70.062859 170.146835 80.046288 96.674652 81.044052 232.518005 82.050674 491.869873 82.063721 307.545471 83.059204 616.305298 83.070541 45.636009 84.079941 37.442314 93.044357 140.049866 95.059418 263.718231 95.062584 56.412422 98.070877 73.816284 104.047012 34.263817 107.059792 77.888878 108.053558 121.32756 108.067917 38.650188 109.074921 83.045296 110.070442 2860.890381 110.078262 101.34977 116.048325 309.545319 119.059326 100.754761 121.064766 49.20779 127.052948 33.279697 128.049393 59.358105 129.044083 916.875122 129.053314 114.466095 131.059021 36.196579 136.088165 60.10582 142.067322 28.882658 143.060303 153.1819 149.107376 32.722939 154.065842 46.479668 155.060287 304.777771 156.054901 123.204025 157.076096 71.04509 158.069824 98.082611 158.085617 34.509243 163.013153 36.894447 163.017487 110.817284 166.063843 58.768143 167.021255 31.843229 167.066895 28.557798 167.072937 153.105545 168.064575 46.995426 169.075119 30.459156 170.070953 44.633949 181.075714 44.701782 182.040741 173.142563 182.070953 429.735077 182.086304 35.288921 183.079987 31.705153 183.092453 38.611099 184.087692 89.960258 191.011322 5466.402832 191.024918 33.353039 191.034073 36.959118 194.071579 146.99234 195.076553 33.379631 195.093414 28.712595 196.088898 76.400536 197.078339 49.819683 202.046967 67.675964 204.04422 101.271156 208.083893 46.164829 209.07605 55.215195 209.082703 854.219299 210.079926 41.217537 210.095764 30.158981 210.102051 34.77739 211.0979 311.925537 220.0923 32.164486 221.081741 60.405041 222.084976 45.30698 222.091156 41.550491 223.084427 37.853249 223.102936 31.096706 226.109329 31.501055 236.092911 59.753445 237.112869 55.97068 238.095673 27.924473 238.108871 10107.538086 238.128586 87.938889 239.132355 38.565319 240.110031 35.79845 247.098465 41.572731 248.120499 78.862595 249.128937 31.073282 250.110229 40.411076 252.122849 95.492096 260.069672 146.011093 264.124481 2962.917969 264.148926 31.320663 265.135162 28.398682 267.120209 28.4793 288.100677 2019.608032 288.119934 36.79393 292.136932 29.060867 292.155426 20018.585938 292.176392 82.219116 292.187256 27.860544 293.172455 100.301506 512.696533 43.570576 513.140137 35.368729 513.202209 33693.117188 513.229797 232.881744 514.487488 34.438225 514.892517 28.020744 515.787292 30.173338 END IONS BEGIN IONS TITLE=CCMSLIB00016268861 PEPMASS=367.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13256395 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CNC(N)=NCCCCCCN=C(N)NC(N)=NCCCCCCN INCHI=InChI=1S/C16H34N10/c17-9-5-1-2-6-11-23-15(20)26-16(21)24-12-8-4-3-7-10-22-14(19)25-13-18/h1-12,17H2,(H3,19,22,25)(H5,20,21,23,24,26) INCHIAUX=DWDCRHOKWVRVGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268861 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268861 SCANS=4962 43.028912 79.081299 55.054485 549.486206 83.085411 210.78038 85.051071 196.55574 98.096336 219.24086 100.112679 517.797058 125.106796 345.348022 142.133575 138.454437 150.10463 78.136147 159.160355 291.443787 167.129227 219.141678 184.156036 386.761475 192.123474 136.216797 209.149445 268.115387 209.153442 342.224701 226.178391 252.935303 251.172577 81.743729 350.276825 138.321243 END IONS BEGIN IONS TITLE=CCMSLIB00016268862 PEPMASS=364.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opipramol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1 INCHI=InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2 INCHIAUX=YNZFUWZUGRBMHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268862 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268862 SCANS=4963 42.033974 748.025391 44.050213 101.603119 45.034405 752.398254 56.049625 1691.168213 58.064819 1425.6427 68.04953 135.357849 70.025841 52.852161 70.065163 17426.955078 70.07531 290.338501 72.045219 148.819733 72.080719 374.933563 74.061119 67.00647 77.038345 67.943146 82.064919 403.981445 83.060387 210.226242 84.045357 114.008362 84.080734 1043.218994 86.060318 512.471619 86.097229 104.266815 88.075119 138.687088 94.065109 74.574532 96.082008 134.810623 97.076065 1757.059082 98.059532 118.398651 98.083725 12484.65625 98.096092 1116.890869 98.108757 28.066437 98.772591 19.8179 98.830521 35.011257 99.091354 69.218933 99.994392 12.480486 100.075569 20787.271484 100.125809 15.508848 100.735718 10.745862 100.826904 21.899982 101.073257 66.424675 104.047935 46.239532 110.083023 153.280182 112.099144 1144.02002 113.122017 48.966503 115.085472 108.446342 125.107147 275.321228 126.114876 376.190094 128.049118 206.470535 128.094543 1772.849731 141.102249 227.635315 143.093445 53.745449 143.117599 27490.582031 143.129425 70.376671 143.133759 131.826996 143.137497 33.444923 143.778229 19.05117 143.922226 14.708488 144.113876 132.265717 144.376984 11.061255 144.458145 13.866781 145.31076 18.791344 169.135742 43.12553 171.148773 31120.386719 171.165497 89.612206 171.530579 16.847067 171.719879 13.795115 171.934692 16.085611 172.029388 15.489655 172.088486 45.381203 172.098083 10.155488 173.160507 80.637489 178.079102 666.748291 180.078949 105.240173 191.073547 186.75853 193.088821 664.950562 204.08168 129.341431 205.089508 275.89975 206.096405 6536.291504 208.11174 66.113541 234.127563 1280.478882 364.238892 1449.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016268863 PEPMASS=286.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORM-10921 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1(C)CCCN2CCc3c(oc4ccccc34)C21 INCHI=InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3 INCHIAUX=OCUKPFWNSAAHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268863 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268863 SCANS=4964 41.038994 137.745743 42.033894 121.873848 43.017979 213.981781 44.049526 1264.826538 45.034191 420.764832 55.054768 815.432251 56.04958 156.657059 58.065556 272.022888 59.049034 72.52401 65.036942 57.241764 67.054176 198.435989 68.049942 471.944611 69.070389 125.105919 70.064873 251.633224 79.05394 401.329163 80.04863 347.351624 81.069984 537.24231 82.064873 652.353516 84.081039 385.417206 85.064148 177.122437 88.075607 64.331223 91.054359 2059.85083 93.070084 225.270767 94.066177 322.175659 96.080948 927.611145 98.096527 435.68457 105.069748 379.515656 106.06501 110.241776 107.048851 168.056213 107.072746 73.626122 108.079178 402.114349 110.02919 46.679855 110.081573 16.773476 110.096428 15546.149414 110.103363 226.188812 110.918434 15.724092 110.961456 10.21655 111.091591 69.563896 112.111725 111.080421 115.053848 2661.077881 115.075104 32.384502 117.069664 4635.455078 119.047691 133.605789 119.083626 69.029526 120.082039 64.351135 122.09626 254.44841 126.091995 67.652824 127.053978 782.414856 128.061676 1845.829712 129.069931 461.786285 131.049011 633.047424 131.083618 160.842346 134.096481 153.718689 140.108322 243.325668 141.070053 221.254623 143.084488 419.205536 144.059296 171.975723 145.06456 12900.383789 145.077637 96.617348 146.079834 52.036095 152.061142 105.450455 153.069855 303.523346 154.121979 30.049517 155.060059 313.632751 155.086395 51.588413 157.065521 358.983734 159.080795 504.365295 168.058792 155.174438 170.074066 137.161072 171.080215 1003.35791 175.074387 54.863647 181.064575 151.775925 185.096375 237.867004 186.091736 127.139778 188.107529 553.918396 192.13768 63.622543 196.107849 41.814957 197.098816 48.452805 198.091965 123.191566 199.110474 78.765015 202.126099 147.112686 210.090118 136.675873 210.104248 62.453411 211.106445 50.669582 212.108337 89.867485 214.123688 220.081253 224.110062 115.884354 225.115982 721.795166 226.124725 223.441879 238.123352 107.85482 239.129639 183.728745 240.138535 2136.57251 241.149811 76.819954 243.137497 95.673668 254.154236 3749.667725 254.165741 82.862694 254.176483 27.847931 257.685303 25.173462 286.170227 124.93605 286.180267 23639.046875 286.199341 78.989738 287.196747 17.339304 287.205353 27.472055 288.043488 14.949713 END IONS BEGIN IONS TITLE=CCMSLIB00016268864 PEPMASS=306.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL301782 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1CC(c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C17H17Cl2N/c1-20(2)17-10-14(12-5-3-4-6-13(12)17)11-7-8-15(18)16(19)9-11/h3-9,14,17H,10H2,1-2H3 INCHIAUX=UNCBFTIAWJTNTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268864 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268864 SCANS=4965 46.065281 3214.838623 46.072948 151.802948 65.039223 170.298935 72.98362 73.84549 89.039673 21.87376 91.053787 2340.231689 115.044464 45.536228 115.054054 7445.636719 115.062263 56.828541 123.000313 99.699463 124.995651 49.900383 128.061295 32.568871 148.006683 79.938332 149.014618 148.200394 158.975952 1313.649658 160.972443 61.629654 165.070877 141.853073 178.077591 26.026247 182.975784 2825.587402 184.971558 287.705383 189.069855 241.068756 191.072403 49.428589 191.085495 8021.45752 191.099564 117.269287 192.09613 49.805157 212.038681 152.245636 225.04631 1475.783813 226.054321 12015.308594 226.070816 129.49733 226.099121 23.087704 226.677979 24.903414 227.206573 12.050025 228.061951 34.933949 232.99144 100.126991 245.992538 46.359138 245.999222 350.371826 246.004883 79.38578 259.006317 50.441837 261.002045 32.212135 261.02301 9178.696289 261.042267 92.915756 264.490784 13.400414 END IONS BEGIN IONS TITLE=CCMSLIB00016268865 PEPMASS=557.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pexmetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2c(Oc3cc4c(cc3)n(CCO)nc4)ccc(F)c2)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268865 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268865 SCANS=4966 26.395439 19.808901 41.039009 338.270233 55.054184 55.552166 57.044178 226.201385 57.069889 7429.370605 57.075619 109.434258 57.079521 87.985962 79.053467 84.232765 84.082809 148.096161 86.09655 281.211975 96.079994 71.643196 97.063103 46.744259 103.055939 75.973236 106.06559 461.72226 107.072701 1681.673218 108.079857 285.154602 117.057205 144.289078 118.05304 53.889961 118.065048 197.381836 119.059837 89.220688 119.068634 31.799253 120.080536 3423.592529 130.065399 1644.497437 130.07338 39.011295 130.555832 27.737476 132.068085 1871.457642 132.076141 39.21743 132.080551 240.152039 133.063919 113.097076 133.076065 2779.601562 133.082458 129.257202 145.075638 324.947327 146.069046 78.719261 147.091446 5061.761719 148.087692 193.277328 157.075562 1277.239746 158.044617 158.980728 165.071884 42.202351 171.101089 84.268387 173.071457 393.269379 174.062836 42.493263 174.102859 25224.041016 174.117172 172.891739 174.792023 25.001543 174.892532 28.524412 175.087784 82.99247 175.112823 127.462051 182.07045 64.425911 185.054855 123.604042 187.110153 164.952408 187.125977 54.818108 189.138123 462.846283 198.068466 51.79203 198.110153 43.029911 200.081726 4890.882812 200.116943 158.32164 212.090073 82.87075 213.072266 66.827217 213.139984 49.335194 214.132553 80.133377 215.140686 621.074524 224.059494 81.079048 229.109451 46.81612 230.126144 50.418396 230.133499 66.334465 230.144226 33.46822 230.14978 128.344345 230.165298 48737.335938 230.18364 391.828613 230.604172 23.742023 230.614822 16.092617 231.104019 30.935825 231.131714 30.099173 231.374496 25.619833 231.535355 20.141138 231.793137 17.363462 232.162262 27.412228 238.064163 42.560146 240.083359 315.361816 250.064285 88.604744 255.948517 16.916214 256.144836 60947.160156 256.164032 650.342041 256.609863 32.001949 256.61972 21.788982 256.851471 42.570175 256.991516 63.576664 257.034088 27.703865 257.138397 96.84642 257.552856 23.827797 257.573853 19.258904 257.678925 18.710798 257.702728 17.929506 257.730377 19.853029 257.812744 27.414587 258.144348 175.634644 258.371979 32.166912 258.777649 21.761871 266.085327 21.236681 267.094055 1422.792969 273.100647 56.861671 273.171326 38.891663 285.103607 5413.854492 286.098999 53.733166 302.129974 502.872955 328.109192 289.712677 329.113464 84.333359 458.199768 50.570358 501.191833 122.08622 501.207306 331.595215 514.264038 61.463844 515.263672 45.272877 540.242493 83.676521 556.998413 25.683804 557.081665 36.525387 557.246033 123.807358 557.267578 18281.392578 557.319885 16.973627 558.223328 49.831841 558.30011 76.715256 559.296631 30.810116 559.433105 30.3876 END IONS BEGIN IONS TITLE=CCMSLIB00016268866 PEPMASS=409.903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL18106119 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccco1 INCHI=InChI=1S/C15H9Br2NO3/c1-8-4-5-9-10(16)7-11(17)14(13(9)18-8)21-15(19)12-3-2-6-20-12/h2-7H,1H3 INCHIAUX=URLIZPDZFVXGSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268866 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268866 SCANS=4967 39.022293 100.0 51.022953 95.0 60.522064 11.0 67.017532 664.0 68.194443 117.0 72.983765 89.0 88.442032 153.0 89.343834 80.0 94.659599 60.0 94.844589 120.0 94.966988 23.0 94.977707 44.0 94.986885 64.0 95.012642 37033.0 95.0224 475.739136 95.09713 25.0 95.166069 43.0 95.254951 56.0 95.296341 11.0 95.351547 56.0 95.551025 13.0 95.623199 41.0 95.652382 31.0 95.700005 33.0 95.763008 28.0 95.810661 22.0 95.866013 35.0 95.902924 26.0 95.964455 42.0 96.022926 111.0 96.104515 11.0 96.172272 27.0 96.378777 58.0 96.404991 29.0 96.428123 11.0 96.438919 44.0 96.599388 52.0 96.653427 11.0 409.89093 137.0 409.918304 90.0 411.89859 65.0 1197.447388 11.0 1268.067627 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268867 PEPMASS=410.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eniclobrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cnccc1 INCHI=InChI=1S/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3 INCHIAUX=VKNSAVOURPMBRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268867 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268867 SCANS=4968 41.038857 100.343719 65.038269 485.014587 69.034081 246.496841 78.034782 95.427574 80.049576 742.228027 83.049248 312.620148 92.049446 24852.5625 92.059868 479.659119 92.069138 51.160095 92.888527 15.458071 93.063438 119.0 93.239288 13.511436 107.049187 261.09082 108.044434 44074.300781 108.057114 272.808746 108.95356 80.573082 109.021629 46.252235 109.063721 101.022217 110.059952 905.216125 120.080032 99.511436 125.015213 3830.440918 127.012085 761.92511 161.096649 55.831623 178.048264 83.381836 178.086273 51727.371094 178.101868 334.338257 178.224319 30.114353 178.273621 34.160095 178.736328 13.984753 179.100815 46.144848 179.190125 23.091482 179.325531 58.961884 179.578247 40.839905 180.403168 31.961882 192.101532 3229.616699 193.109818 13629.448242 193.129517 42.15247 204.053391 97.977127 232.051971 286.268127 273.105988 173.336746 302.094604 379.593323 309.089783 154.839249 310.100006 381.309448 317.119324 280.946625 393.144409 72.945976 410.153748 1319.538452 410.179443 109.030495 END IONS BEGIN IONS TITLE=CCMSLIB00016268868 PEPMASS=431.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163030 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1 INCHI=InChI=1S/C20H24ClFN8/c1-30(2)10-9-24-20-23-8-7-17(28-20)25-11-14-3-5-15(6-4-14)12-26-18-16(22)13-27-19(21)29-18/h3-8,13H,9-12H2,1-2H3,(H,26,27,29)(H2,23,24,25,28) INCHIAUX=WRMPABFSXCBMBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268868 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268868 SCANS=4969 70.065491 166.141113 72.080788 2685.075439 77.038292 206.492935 80.049881 172.622467 89.060509 37.11562 91.05526 202.147751 93.044403 117.894981 93.069496 730.862 103.054382 1364.131226 104.067932 49.113144 118.064514 393.287048 119.073395 1022.801147 121.062393 123.696053 130.980621 595.821472 132.996902 96.092087 135.065811 144.17868 136.074738 797.946106 137.08194 4841.740234 137.107147 23.388247 139.027466 91.291649 157.991455 921.964905 239.129837 415.761719 250.054688 1708.63147 252.051834 309.719757 350.151672 782.804932 386.114227 173.97554 386.129211 18014.830078 386.150543 262.120636 387.103546 74.489494 387.19278 27.603506 387.376465 20.318562 388.246002 36.884846 431.186279 457.091125 END IONS BEGIN IONS TITLE=CCMSLIB00016268869 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Y-27152 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(OCc1ccccc1)C1c2c(ccc(C#N)c2)OC(C)(C)C1O INCHI=InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3 INCHIAUX=RHFUXPCCELGMFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268869 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268869 SCANS=4970 43.018242 1031.103271 58.030025 73.051193 59.049255 2412.516113 65.037987 148.927994 77.038406 230.104385 79.054672 155.791916 88.039772 135.995071 91.054001 10969.936523 91.063118 199.549164 104.048813 171.670227 105.069534 136.051468 116.048698 165.315994 132.044479 719.672241 142.065094 45.113102 144.044556 1064.76416 156.043015 66.947327 160.056442 25.776804 160.075745 5690.15625 160.085068 143.614807 160.092026 123.897728 166.085739 181.674744 184.076172 48.112106 END IONS BEGIN IONS TITLE=CCMSLIB00016268870 PEPMASS=538.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162809 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1 INCHI=InChI=1S/C26H29NO6S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(27)29)34-17-15-20-6-8-22(28)9-7-20/h2-13,25,28H,14-18H2,1H3,(H2,27,29) INCHIAUX=IQHFJDOCYUJLFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268870 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268870 SCANS=4971 67.002625 318.631012 111.984215 242.968582 112.990753 1002.44458 199.096527 1688.253052 233.047928 282.039368 263.10376 299.198486 306.110474 427.337067 307.11792 1123.972168 339.092651 76.329308 351.113007 48.89679 351.12674 1370.407593 459.148102 2917.670166 538.132019 3031.595703 538.168823 69.830582 END IONS BEGIN IONS TITLE=CCMSLIB00016268871 PEPMASS=353.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PK 11195 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1 INCHI=InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3 INCHIAUX=RAVIZVQZGXBOQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268871 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268871 SCANS=4972 41.039215 365.957703 42.042503 120.328239 57.06963 693.575623 77.03849 180.411728 110.99955 351.127289 115.054329 155.231415 175.055664 1040.641357 176.06221 1678.797119 176.074677 133.486298 189.069504 83.730576 193.064041 73.085922 201.056335 708.290222 202.06543 8558.785156 202.079758 59.001266 203.072617 29850.205078 203.095978 81.178841 211.030487 728.481689 213.030136 149.3647 220.074875 1739.617432 220.08284 119.489731 237.036667 146.433121 237.969788 108.033867 238.016586 75.25119 238.031662 126.13694 238.04187 144990.5625 238.060852 5008.898926 238.162827 45.437485 238.489761 284.842621 238.49939 374.872894 238.87796 45.184723 239.16626 19.503351 239.234604 10.219994 239.370987 12.406219 239.449478 34.959557 239.704849 19.121361 239.947571 26.179596 239.974411 28.231035 240.433395 54.485252 252.057938 1049.283325 254.054871 156.804245 256.052399 23849.673828 256.06955 129.275604 257.067261 324.428253 257.258972 20.483604 257.403015 46.6819 266.036713 15818.357422 268.051208 70.837242 279.068512 25634.488281 279.079926 49.435677 279.089874 200.259995 280.085236 152.752823 280.097015 55.308231 280.299286 35.798252 284.048492 3336.042725 286.045166 692.167053 297.079071 33541.476562 297.103607 34.266926 297.974548 89.399971 299.934937 28.602558 353.139435 791.799316 355.132141 103.853546 355.141571 173.126144 END IONS BEGIN IONS TITLE=CCMSLIB00016268873 PEPMASS=354.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EO-1606 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Nc2cc(Cl)c(C(=O)c3ccccc3C)cc2)ccc(F)c1 INCHI=InChI=1S/C21H17ClFNO/c1-13-5-3-4-6-17(13)21(25)18-9-8-16(12-19(18)22)24-20-10-7-15(23)11-14(20)2/h3-12,24H,1-2H3 INCHIAUX=QIBLVZMAUUVSMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268873 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268873 SCANS=4974 63.995697 155.444199 65.038559 1510.350952 72.984169 281.704163 81.069565 132.506348 81.080185 25.303284 91.054031 32213.167969 91.06575 226.915085 91.854607 18.595184 91.883934 51.633259 92.26902 25.696716 98.999481 1065.174561 107.046555 95.543114 109.065346 609.519043 119.049149 17249.917969 119.060204 767.154541 119.545593 37.569801 135.046524 488.049133 171.058273 94.404816 178.062988 150.413651 184.056564 953.4823 184.064713 134.217056 198.071503 1859.228516 199.079285 5886.597168 203.071335 106.101532 219.024902 2689.243896 220.022339 128.49234 233.041672 418.452972 238.040848 259.050751 256.050079 79.861702 262.04248 28053.210938 262.063385 177.648865 262.071411 53.890308 318.116547 58.468273 354.104736 2387.133789 END IONS BEGIN IONS TITLE=CCMSLIB00016268874 PEPMASS=311.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=873693-47-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12 INCHI=InChI=1S/C19H22N2S/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3 INCHIAUX=NANQRVOKMXDMNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268874 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268874 SCANS=4975 42.034233 169.796082 58.065212 9817.057617 58.074413 99.119164 78.033386 448.280029 80.049545 160.15889 106.065422 2574.444336 117.056702 98.402519 236.050995 131.068527 251.074844 220.646149 266.101318 945.173157 267.099091 206.88913 END IONS BEGIN IONS TITLE=CCMSLIB00016268875 PEPMASS=513.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TRM-115 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCNC(=S)Nc1cc2c(cc1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36) INCHIAUX=DZSMTMGGLVZZLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268875 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268875 SCANS=4976 56.049843 844.901917 56.052677 244.098099 68.051666 254.0 71.049171 195.0 71.990891 112.0 72.044205 95.0 80.049683 92.0 84.044159 118.0 84.080849 812.0 84.84951 41.0 86.060379 1002.0 87.344391 61.0 93.06884 49.0 98.060989 283.0 107.047348 209.0 113.084114 140.0 119.085693 286.0 121.064934 632.375305 121.075394 14.0 126.09111 346.0 128.013962 47.0 138.054153 192.0 147.080582 1477.447266 148.372421 62.0 149.095963 325.0 174.075668 24.0 175.048889 86.0 192.697052 11.0 196.080215 118.0 206.063538 87.0 215.106781 85.0 225.875931 11.0 231.077347 127.0 231.151352 110.0 232.140991 76.0 248.334503 72.0 249.055267 23.0 249.16037 206.482147 249.194092 91.0 249.643051 24.0 251.888916 11.0 265.066254 75.0 267.123566 53.0 291.114105 727.0 317.223145 1125.28772 318.209015 22.0 334.248444 661.993713 334.278503 97.0 340.747528 11.0 343.114471 106.0 359.141235 97.0 376.179291 85.0 376.204132 1931.931519 394.176392 91.0 429.171539 91.0 479.267456 1175.68689 479.291962 105.0 513.252502 294.0 514.264771 54.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268876 PEPMASS=465.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(r)-7-[3-amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid methyl ester [CCS=207.712]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1 INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3 INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268876 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268876 SCANS=4977 43.017921 587.98761 55.018513 192.047745 56.049656 464.697876 70.02916 168.684036 86.061264 369.429596 94.053192 46.786026 95.060844 144.343964 127.035492 4740.325195 127.055397 108.724884 134.039719 280.607971 145.025696 1365.084839 149.033463 299.939575 151.035248 569.23999 153.038254 167.22142 154.045715 5622.011719 157.021729 345.642853 163.047714 323.433044 169.0271 73.741074 171.041733 1345.881348 174.052383 21790.957031 174.069778 151.491562 174.272049 14.855252 175.034348 67.647057 177.02652 2252.877197 189.051117 54.582397 190.058609 506.764313 191.043121 222.872864 191.051804 173.412323 199.036011 189.449783 214.0495 368.69931 216.035904 491.843933 216.063812 45.539291 218.043274 95.371468 218.053604 10415.491211 218.071854 142.67012 233.059036 184.118469 233.066498 209.414032 234.051804 41.813114 235.080139 67.161987 236.065033 891.072266 240.063004 296.432831 242.055908 95.75602 248.064117 130.689301 250.079086 3447.125488 250.09613 107.999901 260.052979 58.146122 260.063995 20199.876953 260.086823 124.254524 260.09549 19.343592 263.391479 35.710331 276.060181 780.076721 278.074097 2661.536133 284.069397 72.87117 292.090454 7655.618164 292.105469 90.018257 293.194733 15.290875 345.046997 111.00148 362.07309 114.840157 374.074493 125.8731 388.090302 148.591888 416.082764 6021.337402 416.103943 162.383789 433.110626 973.638123 434.093109 1318.923462 448.096985 47.617733 448.10672 357.669464 END IONS BEGIN IONS TITLE=CCMSLIB00016268877 PEPMASS=453.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162779 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F INCHI=InChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31) INCHIAUX=LIRPAOVCJCZPFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268877 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268877 SCANS=4978 54.034397 44.267773 56.049664 53.605236 68.049232 109.145912 79.02951 134.884079 80.037758 141.0439 81.044998 417.075134 83.060745 67.138016 91.054108 411.224518 93.045235 70.482422 96.054535 118.325539 97.040718 66.211281 103.053688 104.981995 106.039993 146.083527 107.059204 44.479622 107.072205 42.998226 108.054848 392.149841 109.063377 404.27771 113.019325 332.75412 115.053978 2379.75708 117.055847 123.393837 117.069801 3564.030762 118.065163 143.705612 119.085854 65.845787 120.078537 54.466064 127.035667 47.245972 129.071823 150.372971 130.065521 319.71582 131.072861 410.203156 132.054642 65.863068 132.081375 147.536545 133.063889 105.256523 134.071091 911.47583 140.030396 119.623451 141.014542 41942.140625 141.022446 92.298447 141.027817 329.384949 141.034943 127.954208 141.069397 101.316475 142.025162 57.945652 142.046249 110.452347 143.01709 44.1138 143.072815 47.846676 144.080414 93.55542 145.067123 49.315014 145.090393 197.91774 146.071762 228.992493 146.096466 2217.654053 146.108337 46.278328 147.0784 829.530823 154.066498 66.456017 155.0522 49.651031 156.079956 67.06015 157.0728 55.684834 157.088287 343.750275 158.041 2054.875977 158.096954 113.97963 160.087265 429.455231 166.047424 61.522789 168.076309 118.797577 168.08078 42.377251 169.074295 43.556408 170.070618 58.63052 171.073669 58.226284 173.037872 72.404243 180.057724 42.34927 180.062317 69.599747 180.081131 217.798965 181.046768 113.054054 181.075424 86.912018 181.081436 45.214073 182.04332 52.55994 182.071854 129.275894 183.08139 85.201294 184.086304 364.336639 186.102219 399.596069 193.075256 97.834473 195.091751 51.936302 197.095551 103.619225 198.102676 2210.052734 198.112579 97.423172 207.094009 60.286629 208.046814 55.023918 208.056442 2710.298584 208.087112 261.862152 209.094772 1026.311768 210.03688 336.361969 210.103027 4354.032715 211.100449 107.655365 214.095825 210.682861 220.078964 52.01366 220.087051 1241.060425 221.094055 2736.545898 223.097382 96.762772 224.118317 15261.371094 224.134659 145.551392 225.136642 92.023094 228.114532 187.72876 236.050827 388.353302 236.118195 26350.947266 236.132385 48.616756 236.136642 86.972076 239.142395 135.640045 240.082779 238.586014 242.128571 311.151459 250.121902 64.065819 252.138794 181.238342 254.120773 50.979412 254.129822 275.078827 264.11441 1177.435059 268.077881 1658.873047 268.089996 77.912979 269.076385 76.163895 281.113037 220.630402 281.121277 74.505081 282.123657 630.925659 296.139221 2859.686523 326.109222 103.9366 334.112701 94.373337 348.131104 53.31361 350.107025 47.00449 350.146057 66.164558 375.140808 181.957626 377.154297 273.080688 393.139374 136.810608 393.152557 3251.495117 421.146362 105.506813 422.152313 58.362976 435.164734 64.213081 436.143188 48.988453 453.17392 9542.354492 453.195007 71.084671 END IONS BEGIN IONS TITLE=CCMSLIB00016268878 PEPMASS=516.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162809 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1 INCHI=InChI=1S/C26H29NO6S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(27)29)34-17-15-20-6-8-22(28)9-7-20/h2-13,25,28H,14-18H2,1H3,(H2,27,29) INCHIAUX=IQHFJDOCYUJLFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268878 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268878 SCANS=4979 61.010696 236.650452 77.0383 1643.312012 77.045387 76.015404 79.05368 59.040703 81.069504 78.190414 91.053993 2336.706787 93.034981 94.998024 93.069717 3344.605225 93.078331 190.603638 93.083054 17.792715 93.656975 30.14274 95.049187 234.55246 103.053802 2121.908691 105.070259 348.778412 107.049004 2801.977295 115.053406 163.935974 116.0616 285.708191 117.069839 1161.722412 119.051559 104.913345 119.085838 136.141434 121.035454 84.039497 121.046967 35.068794 121.057465 124.662186 121.06469 34231.160156 121.077354 311.875458 121.799026 19.504389 121.834686 16.866758 123.043671 57.458115 127.055824 128.880753 128.058273 121.053459 129.069778 1185.942139 131.049103 758.114319 131.085358 5355.690918 131.099274 40.896809 132.078369 38.840981 133.064575 383.826599 141.070084 229.663223 143.085892 258.564026 145.064926 1042.747681 153.036819 235.00853 155.085342 1583.49231 157.064148 232.404984 161.042419 413.878296 163.057175 942.80426 165.036819 11374.273438 165.362686 11.046607 167.033051 270.13855 172.081512 47.810173 174.09137 904.07251 175.057129 298.788361 177.034805 67.851303 179.054123 821.269287 179.070236 57.214378 189.072525 3383.279785 201.020523 202.753098 207.079224 147.930893 208.084274 96.961235 220.089874 91.668396 221.094955 360.624969 221.130295 89.558273 223.110794 324.954956 234.1035 71.293251 249.126755 5763.584961 249.143524 53.642525 255.08371 130.948364 283.114594 3281.956299 284.114746 432.26825 284.129669 72.332176 345.080048 59.467251 351.071625 78.996819 363.070404 310.081207 377.086426 349.172821 437.140533 299.887207 END IONS BEGIN IONS TITLE=CCMSLIB00016268879 PEPMASS=363.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162804 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(CCCCCCOc1c(F)cc(OC)cc1)OCC INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3 INCHIAUX=SMSVGOBFZHFCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268879 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268879 SCANS=4980 39.022915 389.891449 39.026318 120.597076 41.03854 413.044891 43.053848 642.40918 55.054504 56849.21875 55.062809 798.094971 55.126465 14.41023 64.97908 551.594971 69.070755 327.792908 78.993927 81.813148 79.056473 117.626305 80.974342 422.184753 81.069641 1567.555298 82.988983 477.114838 83.085335 35887.421875 83.096382 226.209808 95.997337 272.605438 97.004311 344.287048 101.015396 94.835075 105.009979 3001.34668 109.004257 843.531372 119.024834 197.985382 123.020378 17652.232422 123.027878 205.191025 123.176567 24.776619 129.046585 1509.30542 137.037048 974.292297 147.056931 4734.17627 163.051086 184.824631 165.030151 136.79541 165.067429 49529.164062 165.082779 410.940918 175.088364 89.322548 179.080688 24.417536 193.098312 6249.810547 221.131454 629.922729 END IONS BEGIN IONS TITLE=CCMSLIB00016268880 PEPMASS=559.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TMC353121 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1 INCHI=InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36) INCHIAUX=DKORMNNYNRPTBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268880 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268880 SCANS=4982 42.040577 60.366207 53.043449 71.844688 56.054317 48.244583 70.068726 103.831421 72.082886 139.936386 86.060814 94.880989 88.078026 51.392246 94.065842 412.621399 100.07666 4409.627441 100.087952 64.317848 102.09182 79.133553 103.094727 60.691048 112.075195 74.134377 114.092041 314.940002 121.076164 109.815598 122.060181 5859.944336 122.068367 114.333534 122.075615 35.575954 126.091278 1383.476685 128.106842 12727.725586 128.122818 157.816391 128.497574 16.780418 128.961182 10.500062 131.059769 1227.000854 133.082626 24.041964 134.092285 72.278488 134.097412 27.357443 135.935455 12.094727 141.101318 77.62838 143.117172 121.428352 145.089188 98.266266 146.072296 84.85302 158.070801 509.993439 160.113724 89.037338 171.093002 45.118706 174.103821 258.819977 186.01001 25.465063 186.102448 12233.189453 186.113159 222.894379 186.121796 123.111626 186.128357 52.279076 187.097427 126.024429 187.121597 54.05175 188.104309 58.941067 250.081955 116.693359 250.097336 21469.150391 250.115814 125.362282 250.131454 27.618793 250.141479 17.098433 251.382675 23.001577 252.114471 370.992432 252.61171 11.154999 273.171021 14010.964844 273.184601 102.722359 273.198669 24.915449 275.168427 40.298931 279.120392 71.122017 295.152405 40.982311 307.154266 2358.548096 351.217682 2065.066162 352.224396 219.555847 365.193878 118.781403 366.200867 47.047722 382.22168 34.757492 394.10675 19.23979 394.223907 25725.976562 394.248901 119.845589 395.255005 91.527916 395.937042 13.291458 396.234283 148.361633 396.257965 29.455997 396.519409 23.068298 396.5784 14.501996 397.348053 16.03405 415.208344 132.090897 438.28537 222.991425 454.381409 19.309031 472.271393 645.463684 473.268768 57.087017 559.340332 83.70929 560.344666 48.0602 END IONS BEGIN IONS TITLE=CCMSLIB00016268881 PEPMASS=324.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Guaiapate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCCOCCOCCN1CCCCC1 INCHI=InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3 INCHIAUX=PPVFOZYARYOARE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268881 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268881 SCANS=4983 39.03067 1276.774292 39.034416 109.174538 41.045746 2964.969238 43.063393 70.038383 44.056084 3229.297119 44.061733 74.337196 55.058708 6287.062988 56.053684 7653.448242 56.061401 335.153839 58.06918 3455.633301 65.04155 223.585754 67.057327 949.987549 69.059738 52.713062 69.07235 9673.124023 69.084976 65.035629 70.067589 969.422546 77.040665 1882.22998 82.066902 267.810547 83.086617 509.511444 84.082527 7035.412598 84.093971 45.023754 86.097313 140.529694 91.056152 463.529694 93.034607 649.390991 93.071266 332.408173 95.050423 1163.239868 96.081627 232.786789 97.089302 688.360413 98.079674 68.177574 98.097389 7061.125977 98.99324 50.905273 100.076759 267.260132 103.055138 244.420044 108.945244 100.710022 110.096436 925.700623 112.112465 65345.449219 112.125717 344.913055 112.756569 52.86689 112.856682 14.742613 113.026253 32.86689 121.028336 535.159424 121.064491 185.115433 123.04406 341.796814 136.052139 490.600098 156.137146 402.408447 324.216766 7823.08252 325.243561 89.668602 END IONS BEGIN IONS TITLE=CCMSLIB00016268883 PEPMASS=502.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=291533-11-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1 INCHI=InChI=1S/C24H27N3O7S/c1-33-20-9-5-18(6-10-20)23(28)25-19-7-11-21(12-8-19)35(31,32)26-22(24(29)30)4-2-3-13-27-14-16-34-17-15-27/h5-12,22,26H,4,13-17H2,1H3,(H,25,28)(H,29,30) INCHIAUX=JAYVKNDQKXUNOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268883 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268883 SCANS=4985 44.05674 262.383331 45.040199 84.971138 51.028252 164.258148 53.043331 818.429138 55.059265 237.577713 56.053745 1770.789795 57.050365 93.001846 58.069607 802.17218 63.027004 157.396286 65.041855 1408.658203 67.057335 319.584717 68.051666 376.239136 70.067642 2683.619141 70.074898 93.393822 72.046501 150.643646 72.083267 762.21582 74.025795 448.013031 77.040718 2916.353271 79.056992 605.057922 80.0513 8684.056641 80.060547 116.87841 81.034485 188.624512 81.059166 168.32431 81.071877 260.990417 82.067345 1826.821533 83.050713 83.915092 83.087883 97.630653 84.082939 86.087021 85.053558 1030.601685 86.061562 7176.710449 86.069801 136.29306 88.076775 3204.730957 92.027115 736.240112 92.049599 193.963135 93.034203 993.44165 93.058517 427.755615 93.070984 179.571457 94.066063 1490.362305 95.050049 640.857239 96.083229 260.445129 98.060493 312.648956 100.076477 42669.082031 100.087936 343.056427 105.04744 130.88002 106.065933 315.737335 107.049896 2814.409424 107.061897 167.075729 107.070404 172.43277 108.044426 78.567802 108.081314 1503.913452 109.029121 138.181732 109.089584 415.697784 110.059586 236.980576 110.097588 227.871094 111.069313 234.919632 112.075714 126.145035 112.112129 102.918449 114.090141 129.553787 120.081787 302.383331 122.060654 87.455307 122.096443 193.317886 123.091965 87.917969 124.075356 1174.630005 125.06002 439.347931 126.05365 90.153175 126.089241 145.7444 127.062607 121.472885 128.070908 127.752541 134.876968 101.156052 134.987427 100.035172 134.999817 192.591095 135.021774 178.508316 135.044464 272405.6875 135.058044 11022.322266 135.381454 619.838806 135.388504 708.313293 136.028137 99.229645 136.076691 136.543549 137.083633 524.260193 137.0914 101.16597 138.091644 4992.890625 139.100708 546.156372 140.071503 146.935638 140.107162 1609.992432 147.093628 80.832649 148.076996 147.924286 150.09198 445.137482 151.095215 87.774765 154.066055 86.185562 155.069717 94.09314 156.995285 118.352966 165.101044 540.155579 167.080658 89.255516 167.117813 4704.04541 168.101761 605.394714 183.069122 215.333176 194.080795 489.423309 196.097519 612.11792 202.050766 86.426926 210.09935 132.016434 211.064713 174.845001 211.107132 1919.140259 212.117218 118.952194 213.122986 1624.583252 226.086426 5087.217773 226.100067 119.618279 242.08136 625.153625 275.070404 108.23848 290.048553 12324.757812 291.039398 118.348534 305.124878 115.903877 308.058289 281.061523 369.092529 475.103638 429.146057 92.384308 456.15683 628.555298 458.133606 176.341995 502.16394 21395.705078 502.188965 225.643082 503.147797 236.543152 END IONS BEGIN IONS TITLE=CCMSLIB00016268884 PEPMASS=503.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Safotibant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1 INCHI=InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27) INCHIAUX=AMTQCENHQIDBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268884 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268884 SCANS=4986 43.024246 60.078064 44.056595 496.31134 56.053921 292.420319 57.061462 507.150848 65.040955 86.287888 72.047592 40.834961 77.040565 228.673096 79.055901 1015.914551 79.068291 32.590103 86.061523 295.062622 88.077492 58.37925 91.054459 731.230469 92.064674 61.405998 102.053741 45.225777 103.054596 1774.464233 105.025902 76.750793 105.070206 2302.370361 107.084625 131.307938 108.059525 31.871233 114.056114 136.206757 116.049561 908.155273 116.06987 123.908447 117.059387 39.547516 120.056786 443.710663 122.073647 116.488312 123.08007 140.63092 127.085617 131.964447 128.094162 147.029083 130.065262 5960.829102 131.014725 46.67149 131.06134 1387.216797 131.071686 513.877625 131.078613 99.796211 135.06929 14.0181 135.080246 17380.679688 135.09082 162.579361 135.133316 15.242145 136.096924 51.262661 136.266586 11.40486 144.088745 94.251251 145.096939 84.96199 146.083893 184.443634 147.113922 40.371574 151.054688 52.715092 151.07515 3222.453613 153.090576 367.907501 157.075745 749.743896 157.082123 71.098518 158.075912 72.292221 159.065826 21.890291 159.083969 34.354877 159.09169 14190.328125 159.104858 99.394539 159.953918 37.950577 160.086777 114.900177 160.111313 143.094803 160.18515 26.706919 163.085968 358.570648 173.105347 25.471321 174.104156 29.894392 175.086273 462.173004 186.107513 32.072784 187.086807 2777.500244 188.104309 31.174215 188.118042 5068.765625 188.132996 12.83692 189.105133 48.978176 189.128891 12.65096 199.042358 2008.385986 200.116943 31.167528 201.034927 85.107628 202.133163 148.674927 209.058487 44.735714 214.133774 41.877148 217.114746 71.003197 218.128906 131.58905 230.128311 717.295532 231.108185 51.689461 231.135864 1000.615295 244.146042 53.815903 246.123718 1853.61438 246.137512 56.908699 246.153244 47.196747 246.163712 21.721651 248.138916 1606.126953 256.100311 881.590332 260.133911 17.349766 260.143707 36.289108 261.15033 73.219276 262.147125 51.743889 274.156281 497.620148 276.137512 39.974213 278.14389 47.482677 287.185028 218.539505 293.165863 81.7258 294.172455 141.541824 295.180573 585.12262 303.181549 960.399231 305.196991 137.334091 324.09729 38.882591 325.105682 47.315567 357.127258 131.720535 367.14386 971.329468 368.149811 35.777119 388.169159 28.96776 439.269562 22.474321 446.177551 206.005524 502.96286 28.950071 503.056763 20.293486 503.139221 27.724302 503.189392 19.175068 503.20816 33.574993 503.231995 22719.484375 503.257812 99.317169 503.286804 12.143785 503.340546 22.694504 504.099213 21.675564 504.263 68.587601 504.963531 16.848385 505.232056 205.625046 505.77948 26.181171 505.91153 17.037844 506.114044 15.33402 END IONS BEGIN IONS TITLE=CCMSLIB00016268885 PEPMASS=579.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Difebarbamate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36) INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268885 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268885 SCANS=4987 41.045952 352.850128 57.012554 101.968712 57.037483 26373.337891 57.074184 2204.884521 62.027832 90.188484 82.030029 633.775757 91.05571 455.636322 97.066154 79.584984 101.059799 92.14769 105.035057 66.258774 113.096207 3398.631836 115.054237 128.220383 117.070503 1341.364746 119.085617 189.23262 129.070129 540.869446 131.073059 85.102844 142.064667 109.628654 145.065063 1223.786011 146.096268 907.634033 157.100739 630.50708 158.060532 142.770782 160.113403 143.215485 162.090744 495.776245 172.076523 71.180534 172.112015 4331.067871 172.125412 61.99659 173.081009 62.592693 174.08934 505.145142 174.112152 2338.204834 177.063309 156.402786 188.070175 172.126907 200.106873 1008.612549 218.118881 601.567993 228.100647 216.032928 233.091293 2335.921631 271.108093 710.283386 289.118042 685.032227 303.138123 159.70311 309.125732 94.662033 327.133911 670.640442 328.132324 93.065582 345.14389 940.91803 345.181183 1064.896729 345.19397 41.174328 347.187775 76.291153 383.194824 82.891304 401.206146 1730.529907 401.244415 273.626434 444.212769 1122.014526 475.280182 1158.83252 518.285461 1014.906433 END IONS BEGIN IONS TITLE=CCMSLIB00016268886 PEPMASS=601.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Difebarbamate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36) INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268886 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268886 SCANS=4988 41.045807 234.188721 43.024246 90.775223 55.022717 110.480789 56.053699 127.928024 57.037773 14196.510742 57.045097 86.108475 57.074131 932.823059 62.027889 187.817825 82.029861 329.991974 91.054932 265.873016 97.064613 47.919064 105.033501 84.421951 111.077484 47.395023 113.09623 3252.19751 114.065063 82.680305 117.070381 611.387573 118.064835 97.02961 119.086151 536.741028 121.101974 115.545403 123.081169 54.969528 134.09465 129.337921 145.065414 245.509354 146.095856 375.065247 157.102219 72.884857 172.111877 1343.67041 172.123642 69.39299 174.08931 220.565613 174.112259 1094.363281 200.107697 430.743042 218.118362 314.903015 233.092789 599.613037 246.11528 120.950844 271.107544 263.568512 273.12207 120.051704 289.119171 316.362305 327.136444 295.609741 327.174408 92.751373 345.146851 172.790878 345.180603 893.953369 401.188416 99.03344 401.206818 1005.916138 401.242554 362.91272 445.215576 248.825256 457.26709 389.870178 475.282013 183.428833 484.24588 181.261993 497.279327 86.67485 512.237366 93.988831 518.286194 2337.05127 540.269104 2875.465332 540.303833 26.504589 558.278564 269.81897 601.284912 15752.103516 602.259033 34.697121 602.392578 30.111538 604.033569 30.224308 END IONS BEGIN IONS TITLE=CCMSLIB00016268887 PEPMASS=491.374 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eldecalcitol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)C(OCCCO)C1O INCHI=InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3 INCHIAUX=FZEXGDDBXLBRTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268887 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268887 SCANS=4989 95.086517 102.820236 107.088623 247.691071 121.1017 64.615562 131.083054 118.07666 163.146835 94.768112 END IONS BEGIN IONS TITLE=CCMSLIB00016268888 PEPMASS=473.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eldecalcitol [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)C(OCCCO)C1O INCHI=InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3 INCHIAUX=FZEXGDDBXLBRTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268888 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268888 SCANS=4990 32.681084 124.0 37.264133 11.0 45.039146 119.0 48.55748 11.0 55.05883 236.0 59.053173 123.0 61.031651 90.0 61.040237 24.0 67.05603 267.0 69.073235 81.0 71.016495 231.0 79.05397 89.0 81.072121 422.0 87.045052 915.0 87.78643 21.0 91.047516 13.0 91.055862 194.0 93.072083 376.0 95.086433 374.0 97.101746 50.0 101.059799 124.0 105.069572 115.0 105.076012 136.0 107.052528 132.0 107.086494 343.0 108.983513 124.0 109.067146 92.0 109.101593 318.0 119.084824 144.648987 119.090462 155.351013 121.085701 114.0 121.101257 109.0 130.063675 91.0 131.084839 90.0 133.104736 143.0 135.079819 214.0 135.117126 218.0 143.088089 50.0 147.079636 95.0 149.132446 117.0 157.098572 154.0 184.084946 130.0 211.114502 129.0 257.228241 91.0 288.197235 85.0 361.28952 88.0 930.345581 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268889 PEPMASS=638.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=182912-74-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46) INCHIAUX=RALAXQOLLAQGTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268889 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268889 SCANS=4991 70.051247 14.940884 70.061378 8312.102539 70.069267 73.236954 70.072495 27.001226 71.058258 59.678528 86.094101 1609.92334 98.058563 486.070709 120.080017 5190.90918 120.087769 50.752224 120.0923 23.577343 126.053871 232.175858 126.062813 27.429472 155.1548 64.759018 165.135651 22.970213 183.149139 1230.307007 188.144989 38.119572 211.135162 44.533531 211.144043 1607.90564 211.162308 11.655788 212.142822 76.37262 217.124329 11.321542 217.133438 1922.531982 217.145035 89.593864 218.130127 43.601967 245.118866 52.307648 245.128296 1484.630493 267.140808 71.528641 267.149902 491.92395 281.102509 24.443995 281.11496 517.418335 289.15744 68.381371 295.144165 430.187653 358.212799 585.575073 363.209351 27.411436 364.204163 86.571098 392.197754 675.254578 428.182861 232.091949 429.180603 20.849194 438.160156 18.312828 477.273468 29.280903 477.287415 118.531029 477.294037 18.393593 505.283783 114.856071 507.220337 28.159742 523.293335 29.746569 525.235046 1178.449341 620.308533 24.002234 638.318665 258.52533 638.327637 18.84519 END IONS BEGIN IONS TITLE=CCMSLIB00016268890 PEPMASS=408.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JTE-013 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C)c2c1c(C(C)C)cc(NNC(=O)Nc1cc(Cl)nc(Cl)c1)n2 INCHI=InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27) INCHIAUX=RNSLRQNDXRSASX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268890 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268890 SCANS=4992 132.067154 60.682644 133.061752 64.851898 145.077316 78.846901 146.094772 101.061279 150.114563 37.722893 160.086594 42.13324 161.093811 42.203213 161.10675 332.103363 162.982422 123.294846 174.103333 227.278763 189.113937 1092.868408 189.126251 1234.917358 190.121475 46.789661 203.13092 38.855675 204.088348 79.77256 204.136856 2594.354248 206.131317 79.668701 218.139969 1142.619385 220.154541 682.691101 246.134857 8437.394531 246.157059 22.112467 247.12851 96.239876 247.145294 82.245537 408.110596 726.361572 410.106873 158.206146 END IONS BEGIN IONS TITLE=CCMSLIB00016268891 PEPMASS=457.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azilsartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32) INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268891 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268891 SCANS=4993 44.042458 145.715454 77.03643 337.5466 79.050812 36.204475 80.046143 167.713486 105.043053 305.140747 117.042618 106.481224 117.049522 37.582321 118.028908 55.327404 129.043961 139.09288 133.038483 275.737671 140.048981 217.024948 145.040375 47.957733 147.055008 290.10788 151.052475 93.751564 152.060547 208.700729 153.069641 1711.549194 154.064377 49.82954 154.081924 10.259529 161.0345 3051.852051 161.054108 31.721289 161.221786 23.880167 162.179657 30.767597 163.054108 69.098701 165.069397 683.874939 165.07962 193.602142 167.088257 77.33429 171.053696 66.303864 173.034637 1254.568481 178.064392 499.378937 178.075119 58.239876 179.044937 82.252213 179.058334 99.513924 180.080551 7838.594727 180.090424 182.747696 181.091568 15.9197 182.585068 15.448798 189.066406 1653.118652 191.038086 46.308002 191.045471 81.709145 191.074341 82.104156 191.083298 49.468369 192.041855 51.176792 192.068359 1177.337036 192.081039 456.235016 193.053162 37.946548 195.091202 466.508484 196.077148 67.108276 205.07515 517.910583 206.057785 48.270573 206.091125 62.163692 207.075333 222.451843 207.091507 10300.673828 207.104446 45.959366 207.264755 16.774416 208.112045 173.489014 219.093109 38.507385 220.100464 62.309875 221.07048 713.922729 221.102844 84.963943 225.101883 114.635437 233.07077 23655.773438 233.094391 68.294632 234.094681 19.467987 234.11026 56.969231 234.412186 20.231876 234.544739 14.5511 234.680939 14.728839 235.095016 79.73745 235.10524 10.352359 235.123352 1076.674194 236.135117 46.810543 239.080673 783.563721 239.090775 93.106361 251.081589 10910.47168 251.09462 118.201706 252.099594 52.084007 252.265091 10.188475 267.107117 73.364464 267.114288 177.301773 279.113007 3425.650146 297.116913 45.977142 322.098877 128.031418 323.129639 60.711273 349.11084 782.726074 349.123596 68.716225 350.090393 316.791382 366.113159 118.984894 367.119843 784.282532 385.130463 80.693001 393.095001 156.460587 393.101868 368.661957 395.1427 38.661613 395.153351 147.364594 411.108093 425.225006 429.118805 31.400795 439.13681 226.192505 439.142212 131.290619 END IONS BEGIN IONS TITLE=CCMSLIB00016268892 PEPMASS=391.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PONALRESTAT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12 INCHI=InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23) INCHIAUX=LKBFFDOJUKLQNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268892 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268892 SCANS=4994 62.977627 28.836805 80.944786 14.5192 103.05307 169.730591 107.027847 154.418961 108.035751 764.118958 108.043152 88.677223 128.049652 28.984804 145.052261 161.940765 146.059341 267.044342 160.064011 106.817207 171.055191 199.717041 173.069519 66.425148 186.955307 5973.325684 186.968811 41.21664 186.982666 34.464241 188.953049 2353.953125 217.061584 504.12088 267.092926 38.176315 311.082397 97.238899 345.001923 220.821686 347.002869 81.36554 391.00824 158.84613 END IONS BEGIN IONS TITLE=CCMSLIB00016268893 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vipadenant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(N)ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1 INCHI=InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20) INCHIAUX=HQSBCDPYXDGTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268893 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268893 SCANS=4995 42.025757 155.244873 77.035034 512.761169 78.030968 836.003479 79.026489 110.816811 80.045616 77.48275 91.052788 203.959915 92.03508 400.950806 93.068077 232.19426 103.052032 236.852783 105.043045 1026.751953 106.027527 404.906708 106.038849 1069.896851 106.051956 300.52594 119.071259 153.341721 120.053955 460.353973 120.08004 16263.386719 120.689262 17.622931 121.076996 288.771423 130.038727 655.813354 133.050674 1322.195801 147.066589 1000.818054 157.051117 1641.479858 175.061935 99.622108 203.067566 2503.796143 END IONS BEGIN IONS TITLE=CCMSLIB00016268894 PEPMASS=480.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-491 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c2c(C(=O)c3cc(F)c(Cn4c(C)nc5c4ccnc5)cc3)cn(C(=O)N(C)C)c2ccc1 INCHI=InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3 INCHIAUX=GDLNHSUSOZEAOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268894 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268894 SCANS=4996 42.025913 110.277863 44.041843 309.221771 56.007599 446.66452 72.011116 188.982285 72.018822 82.260353 72.041252 85782.804688 72.05143 1292.370483 72.287109 267.572144 72.292389 215.588989 72.536087 14.636602 72.569855 43.268776 72.596504 44.061314 72.731071 21.241272 72.774117 18.662371 72.919327 22.461523 73.038643 321.735596 73.177849 19.108952 107.027939 114.308434 108.032127 24.157618 108.036507 181.838913 109.042862 90.512794 136.029709 431.464111 146.070618 227.898514 152.086212 91.273903 221.073868 50.030708 228.081345 209.892349 229.085083 91.764511 240.087891 20.382408 240.097916 27.617023 246.071487 139.851349 248.091446 59.94883 256.076691 299.26239 262.103088 199.480072 263.105255 64.486671 268.08902 1089.966919 274.065155 325.270386 275.076019 117.981155 276.082642 2175.582275 290.097076 464.87326 299.110474 111.276016 299.119965 78.757957 302.061127 328.909363 303.060059 14.67722 303.066376 134.410583 304.073517 175.171463 305.074646 67.553818 319.124542 1040.707886 327.115234 560.518188 347.119141 714.668701 347.139557 24.417715 423.163422 429.279602 435.124908 623.226013 480.18399 8078.785645 481.164825 36.526669 481.222046 60.108494 END IONS BEGIN IONS TITLE=CCMSLIB00016268895 PEPMASS=381.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fludrocortisone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F INCHI=InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3 INCHIAUX=AAXVEMMRQDVLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268895 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268895 SCANS=4997 43.010117 207.065872 55.04855 171.572037 67.050255 167.884842 69.066376 88.861595 79.051117 242.791428 81.066841 579.749878 83.047447 461.36084 91.05291 408.776855 93.067886 640.737488 95.047859 174.937668 95.083488 206.482224 97.0634 969.859863 99.058487 61.137836 101.038544 319.796478 105.068588 496.789612 107.048538 69.580505 107.083961 353.943939 119.085007 406.561279 121.064659 724.72821 121.068726 44.735165 121.101509 95.210052 123.059242 90.046692 123.079918 719.601318 128.066605 105.529991 131.085556 454.721191 133.063522 71.116165 133.067581 14.224174 133.099823 586.04718 135.078781 482.737244 141.067535 100.848183 143.085388 464.682556 145.063248 164.14006 145.100677 334.787689 147.080368 407.791595 149.094955 52.969135 151.076813 74.646103 155.084976 284.839203 156.096619 70.265228 157.101898 140.317734 159.079041 70.039131 159.113693 60.499031 161.094391 202.783752 163.111954 262.420593 169.102005 187.859131 171.113815 13.512121 173.098389 143.461441 175.111649 67.400795 180.093826 25.277494 181.102768 340.288849 183.11795 187.283691 185.09697 230.34108 187.115311 78.13768 189.092834 217.797302 193.104385 118.744125 197.133591 214.505844 201.12941 60.991302 203.108246 89.476562 207.120392 78.013046 209.095139 122.985298 209.129623 158.88063 211.111221 255.114624 213.129547 135.24086 221.124435 65.76371 221.134277 188.319 223.147629 96.390579 224.119247 147.078964 225.165787 105.410309 227.143738 102.554756 235.147568 140.863998 237.127075 237.771133 239.141815 1292.366211 241.158783 251.87796 243.138611 59.21349 247.147049 115.008423 249.164429 150.56601 250.134781 67.866997 252.152817 18.032164 255.173218 108.851181 258.15976 163.40007 265.1586 498.530182 268.178833 105.531754 279.174744 243.517899 281.151917 158.662216 283.170441 275.55838 297.147827 24.622988 301.177185 160.523453 303.161224 80.724648 307.166412 422.276062 325.178741 446.312531 343.192383 474.878815 361.20401 193.629349 381.206848 1757.62207 381.211945 119.402115 END IONS BEGIN IONS TITLE=CCMSLIB00016268896 PEPMASS=409.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tarafenacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1 INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2 INCHIAUX=UXZDMXYRRQJIBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268896 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268896 SCANS=4998 46.070614 96.0 55.049404 390.0 55.645691 40.0 56.043938 394.0 67.038467 105.0 67.048752 42.0 69.053322 69.0 79.05162 234.0 79.064194 84.0 81.030212 109.0 81.042938 11.0 81.066307 683.0 82.062691 1722.0 94.062897 113.0 98.094841 94.0 110.095291 2125.0 110.100739 99.0 110.742767 31.0 145.025085 1780.0 145.702759 25.0 154.085114 175.0 273.088898 65.0 321.99115 11.0 409.136444 104.0 409.152863 1991.0 409.892883 53.0 411.318665 24.0 1037.013916 98.0 1275.340698 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268897 PEPMASS=370.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1242273-04-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3 INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268897 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268897 SCANS=4999 53.031647 81.344765 69.028725 185.990723 133.044769 158.874069 135.046326 311.738495 153.070663 245.093018 160.05571 127.985832 174.06955 150.359268 180.080124 640.477356 185.064316 1898.274048 198.071381 770.11676 200.075012 83.751205 200.087006 14957.761719 200.103394 146.245422 203.107742 73.440292 218.096344 98.42469 246.092697 3115.092773 272.104767 118.19297 274.123718 10211.771484 274.146851 94.660187 296.074646 5817.229492 296.121246 63.615822 297.165436 17.19282 END IONS BEGIN IONS TITLE=CCMSLIB00016268898 PEPMASS=392.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1242273-04-6 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3 INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268898 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268898 SCANS=5000 69.028961 115.245369 185.064499 185.534805 198.065857 109.724472 200.086502 1911.711182 202.102386 514.85614 246.090881 479.999023 274.124054 3318.95752 296.104736 750.051392 END IONS BEGIN IONS TITLE=CCMSLIB00016268899 PEPMASS=408.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1242273-04-6 [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3 INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268899 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268899 SCANS=5001 38.95372 425.0 223.813339 24.0 409.184113 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268900 PEPMASS=363.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mesulergine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21 INCHI=InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3 INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268900 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268900 SCANS=5002 42.034138 472.606445 44.049751 711.921875 46.065491 67.293518 56.0495 141.511673 58.065071 46.560566 70.064758 248.054779 71.060722 91.605453 73.076111 161.823853 80.050255 142.884613 93.995262 64.780281 94.067726 46.363815 97.076523 101.617546 108.012009 54.534264 115.054443 255.657608 123.020447 104.349983 127.054443 293.043518 129.069107 109.703316 135.02211 1040.487427 137.882294 15.384702 140.061646 61.154427 141.069809 210.141388 143.07309 65.703522 143.086868 186.255447 144.081131 1495.258911 154.064255 99.599228 156.080719 111.15065 157.088547 130.692352 165.069229 25.328598 166.063202 71.8367 166.078156 26.432867 167.073837 585.570312 167.084778 34.181007 168.080627 13564.008789 168.092239 124.345505 168.097717 15.149471 168.103821 17.211334 170.096848 3793.482666 170.282608 19.483282 179.085297 129.189102 181.088821 302.290741 182.096039 2797.680176 182.105591 14.488347 182.112869 26.241861 183.091476 306.555115 184.112198 4432.246094 185.750458 17.018522 192.080765 18.16897 193.088852 224.734985 194.096741 959.568237 195.092606 181.45369 196.098785 361.25296 196.111298 198.689255 197.106964 402.943268 197.116898 63.106197 198.129013 56.333805 199.123642 241.162613 201.345886 30.84339 206.097977 329.602844 207.097382 21.86339 208.098511 596.777405 208.104843 21.141619 208.112289 664.59967 208.129333 12.75446 210.114655 519.653503 210.124634 43.528034 211.12326 7370.436035 211.136154 95.056076 212.051743 72.545532 220.096451 37.438171 221.106277 422.112 222.116028 1164.383911 222.123352 64.046837 223.123367 2397.17334 224.12886 106.499924 225.139206 3011.834961 225.160156 17.993786 235.124863 100.726242 237.138763 4270.416992 239.154587 397.546112 254.165314 1614.74292 254.181335 60.629269 257.073425 38.56649 287.086853 140.243195 318.127502 9920.726562 318.145081 29.737101 318.181091 17.618378 319.124054 28.417685 320.131012 11.402165 END IONS BEGIN IONS TITLE=CCMSLIB00016268901 PEPMASS=282.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=72637-30-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1CCCCC1)C(=O)c1cc2ccccc2cc1 INCHI=InChI=1S/C19H23NO/c1-15(14-20-11-5-2-6-12-20)19(21)18-10-9-16-7-3-4-8-17(16)13-18/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3 INCHIAUX=LXVDVJZMLNKYOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268901 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268901 SCANS=5003 37.005825 31.628065 39.021458 130.709824 41.038826 377.671173 42.033932 397.641083 44.0495 763.474426 44.053604 107.230499 53.039215 170.285049 55.054356 3276.85376 56.049637 305.104706 67.053986 115.403084 69.057137 68.729454 69.069801 1440.161987 70.064972 4603.509766 70.072113 70.158752 70.078438 51.957268 82.064491 58.757812 83.073029 294.335968 96.080711 589.118225 97.906898 36.400101 97.96286 45.189545 98.064079 73.839195 98.096252 43593.9375 98.101624 15.377403 98.109566 199.572723 98.951866 23.227251 99.055695 27.573877 99.113091 29.892912 99.171524 19.848829 127.055244 1436.443848 145.065292 282.998566 155.048599 932.443665 155.053329 83.221291 155.060028 241.274094 155.064896 80.14801 167.085632 44.635303 END IONS BEGIN IONS TITLE=CCMSLIB00016268902 PEPMASS=416.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DSM265 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1 INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3 INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268902 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268902 SCANS=5004 51.022991 179.143311 53.997734 139.645264 64.018051 569.04187 67.041939 59.574638 68.024513 161.01918 71.027832 88.423248 72.024376 767.973572 73.044662 69.940269 75.022598 65.03212 78.033966 430.779602 82.039581 393.11795 84.023956 701.298767 87.034805 24.121103 88.969383 95.1147 92.024132 169.492096 92.047577 103.618523 95.029747 251.262131 95.046997 126.045425 96.055809 110.408005 98.039764 5916.594238 99.036705 67.065002 105.044838 440.928192 109.050278 83.698814 112.030083 591.091064 112.055244 22.412354 122.037621 45.228123 123.033897 106.600037 125.050873 3543.269043 125.05851 21.895124 128.047607 95.774292 129.055283 142.470886 133.051147 1148.545166 141.043304 81.702736 141.056717 157.566177 142.051315 53.296181 147.065048 238.873993 148.073578 38.552181 153.057083 30205.234375 153.066605 41.083736 156.054245 123.665222 160.055542 949.439026 161.049255 281.911987 166.067154 445.255646 173.063171 7566.85791 173.693207 45.627777 182.071594 247.712433 183.071579 74.977753 187.080826 33.707397 197.080002 99.577728 202.073013 124.449036 202.077896 356.088562 224.091965 573.572693 248.094452 150.316422 249.100525 95.04203 268.020844 245.81311 268.100189 347.714203 269.10614 1230.38916 269.116608 35.339813 274.010895 41.975731 288.104645 2429.085693 308.112 1268.441528 310.042725 450.211243 376.062775 28.287369 396.052856 125.276543 396.071411 25391.708984 396.094757 137.295273 397.103607 37.367367 398.373169 21.808298 398.91153 28.001671 413.804016 50.50872 415.967163 104.461266 415.979492 59.688038 416.006805 94.678207 416.020935 54.688534 416.046265 282.18042 416.078156 68316.34375 416.10144 1122.508911 416.24469 42.139927 416.368408 53.920689 416.671631 12.5368 416.683441 75.193489 417.000488 15.333858 417.133545 68.577492 417.152649 28.113007 417.335541 35.478298 417.753448 18.329895 417.91391 30.418129 418.219971 16.674139 418.292206 44.14706 418.375732 24.275045 418.44101 26.7334 418.501038 27.761909 419.816376 12.603858 739.819458 23.74367 END IONS BEGIN IONS TITLE=CCMSLIB00016268903 PEPMASS=432.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1313019-65-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)cc1 INCHI=InChI=1S/C21H13ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-11H,(H2,27,28,29) INCHIAUX=HVPZDXDXIQZKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268903 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268903 SCANS=5005 66.045143 326.989563 92.050049 340.125702 93.010376 80.067253 93.05706 19864.404297 93.066811 137.124893 102.033623 474.768616 108.044022 331.595673 110.999268 84.139313 111.047264 101.487991 119.035172 68.776215 127.017685 1783.581177 127.032143 112.992386 127.053818 136.783829 129.014938 293.187347 130.040207 271.872284 140.049728 204.82988 141.039841 248.208557 145.010132 202.471588 154.065674 1718.298584 161.044525 9147.021484 176.006943 1473.240234 181.076111 65.444756 182.061264 81.521614 191.063126 105.793434 193.998306 568.788635 194.05986 112.43515 195.00592 4794.798828 196.013733 7257.66748 197.002899 726.853516 201.98587 880.965576 203.984406 89.507202 209.071091 4784.767578 211.086807 5356.073242 212.747528 11.507206 221.994781 210.110489 237.06572 437.481201 377.09317 159.689743 412.068542 401.653442 432.073303 1236.806152 END IONS BEGIN IONS TITLE=CCMSLIB00016268904 PEPMASS=406.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SGI-1776 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1 INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26) INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268904 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268904 SCANS=5006 42.034519 32.19323 44.049953 172.658234 58.065006 586.557739 69.070099 454.493011 70.065369 318.481232 71.07518 26.336292 82.065102 229.303833 83.073051 450.593842 97.087013 59.091915 110.096405 192.832932 112.112122 11995.490234 307.076111 11.038659 375.143494 113.40699 406.184357 1048.054443 406.204773 56.636078 407.210022 14.399302 END IONS BEGIN IONS TITLE=CCMSLIB00016268906 PEPMASS=426.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XEN723 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NCc2cnccc2)sc(N2CCN(Cc3ccc(F)cc3)C2=O)n1 INCHI=InChI=1S/C21H20FN5O2S/c1-14-18(19(28)24-12-16-3-2-8-23-11-16)30-20(25-14)27-10-9-26(21(27)29)13-15-4-6-17(22)7-5-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,28) INCHIAUX=OVFKEMNMAWPWAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268906 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268906 SCANS=5008 83.029289 1853.997437 109.044395 58377.601562 109.057549 606.459045 109.995773 22.929741 135.054642 893.612976 167.027222 201.247223 210.034882 454.615936 292.09079 3900.037354 318.071289 9420.317383 426.139221 6784.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016268907 PEPMASS=279.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ro-31-6930 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1 INCHI=InChI=1S/C17H14N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-10H,1-2H3 INCHIAUX=PQVILGHAVGQHRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268907 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268907 SCANS=5009 43.017754 168.915878 43.054844 58.052425 51.023106 862.994141 65.037628 297.241241 77.037437 226.32457 78.033585 4185.652344 80.049179 262.169556 80.057312 52.670662 89.038948 70.071823 90.045731 182.697266 92.049545 709.190979 96.044746 239.511459 103.052711 82.974312 104.049934 390.340881 106.064529 949.489075 107.075096 231.4758 108.044022 87.767082 109.059311 24.573895 110.059578 67.013924 116.049591 462.274536 117.056961 2812.240479 118.054726 121.729378 118.079269 113.046677 119.048279 137.17218 120.083534 28.675177 128.05043 120.95327 128.0634 110.812164 130.065353 927.863403 132.044083 234.818344 132.079727 1008.820068 139.056717 65.894997 140.05043 285.416321 141.071991 48.87487 143.073349 213.446594 144.080948 1251.728271 146.023315 115.358841 153.056442 224.244812 153.068817 29.039181 154.064651 977.763489 154.071259 17.71311 156.044052 335.69809 157.064865 48.992161 164.050339 284.128082 165.071243 75.04026 166.051956 124.550293 166.065155 530.615845 168.079971 292.187439 169.053802 79.085442 170.061462 222.794235 178.065521 97.011871 179.057724 438.642059 179.073792 83.624084 181.07576 849.14917 182.060562 167.235138 184.076157 1020.308716 191.060715 279.698151 191.073441 294.286285 192.067886 1940.2854 192.083023 373.337677 196.076553 646.428894 204.070618 34.143967 205.076477 198.966232 206.05899 154.214249 206.095261 157.612579 208.062759 1126.528198 208.076614 89.980652 209.071198 3264.25415 216.08139 111.161819 217.076569 242.058701 218.077179 66.766403 218.094635 126.042038 219.0914 1098.94165 220.062836 114.89463 220.07692 76.852295 220.103119 118.399094 221.071411 3002.400146 223.120255 49.36298 231.091644 99.675636 232.06073 67.225586 232.077393 82.423462 233.068222 301.904358 233.106476 308.457642 234.090103 83.655792 235.086578 524.304138 236.103775 61.853321 237.065689 124.097137 243.093704 298.101227 244.074158 76.259674 245.06897 358.370148 245.107483 445.59314 247.086777 7778.687988 247.097488 21.860826 248.079758 22.8832 248.08754 178.582962 249.066025 1465.611206 251.118561 148.140518 261.102081 3375.458008 263.078003 73.396255 263.0867 92.221558 279.113281 3547.759521 279.128967 11.021045 END IONS BEGIN IONS TITLE=CCMSLIB00016268908 PEPMASS=515.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159824 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1 INCHI=InChI=1S/C26H30N2O5S2/c27-13-11-21-9-10-23(24-25(21)34-26(29)28-24)33-14-4-17-35(30,31)18-16-32-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10H,4,11-18,27H2,(H,28,29) INCHIAUX=MVAVZALRPOECIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268908 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268908 SCANS=5010 45.034058 49.795906 77.009048 45.411579 80.947052 54.532928 92.999702 55.655872 107.015755 794.987183 115.053612 309.752625 129.069061 493.52655 141.06839 28.867527 151.04248 947.108826 152.065567 39.435551 153.069626 1357.746216 155.0625 67.813049 155.085403 31744.439453 155.099808 142.37291 155.217041 15.958117 155.24791 23.085419 156.008896 14.545622 156.103073 61.376293 156.1577 12.841747 156.274612 45.168232 156.323669 12.60756 164.017136 53.766491 166.032349 98.734543 169.100235 53.821995 169.103912 75.252693 180.011307 146.649338 181.100815 223.398575 192.010834 140.615646 193.101028 50.729198 194.028687 355.518097 206.023941 60.209351 220.041565 212.352417 232.04129 45.059029 234.052505 51.368622 235.063278 80.327919 251.083801 147.585175 330.046265 700.106689 344.062958 344.524963 360.106049 182.806366 373.084625 72.158714 373.098633 64.5672 388.135498 1213.879883 480.125916 46.133839 498.137726 990.950806 499.152039 52.918961 515.148315 60.046566 515.168518 1709.633789 516.161438 114.826042 517.148743 40.057034 517.15686 195.798615 END IONS BEGIN IONS TITLE=CCMSLIB00016268910 PEPMASS=487.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=266320-83-6 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cc(F)c(F)cc2)c1=O INCHI=InChI=1S/C22H22F2N2O5S/c1-22(2,28)10-11-31-20-17(14-4-7-16(8-5-14)32(3,29)30)13-25-26(21(20)27)15-6-9-18(23)19(24)12-15/h4-9,12-13,28H,10-11H2,1-3H3 INCHIAUX=XNTLXAUHLBBEKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268910 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268910 SCANS=5012 22.837261 11.0 34.690624 11.0 78.308205 11.0 130.018997 103.0 378.635468 11.0 722.445618 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268911 PEPMASS=465.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=266320-83-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)CCOc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2cc(F)c(F)cc2)c1=O INCHI=InChI=1S/C22H22F2N2O5S/c1-22(2,28)10-11-31-20-17(14-4-7-16(8-5-14)32(3,29)30)13-25-26(21(20)27)15-6-9-18(23)19(24)12-15/h4-9,12-13,28H,10-11H2,1-3H3 INCHIAUX=XNTLXAUHLBBEKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268911 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268911 SCANS=5013 39.023285 390.458405 41.038639 1552.287842 67.053162 90.145828 69.069817 9615.662109 69.079079 127.541603 78.983696 93.823196 90.046021 102.975273 103.053413 464.219788 116.049919 124.571198 117.057228 237.979782 129.039612 264.846283 131.048935 312.135071 133.052002 138.579849 143.035339 87.119835 144.044647 690.579468 156.02507 53.62915 272.080688 163.770401 299.06192 103.721008 300.071045 600.584473 351.061493 52.666821 379.055542 5824.786621 END IONS BEGIN IONS TITLE=CCMSLIB00016268912 PEPMASS=333.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR-188582 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(-c2cc(Cl)nn2-c2ccccc2)cc1 INCHI=InChI=1S/C16H13ClN2O2S/c1-22(20,21)14-9-7-12(8-10-14)15-11-16(17)18-19(15)13-5-3-2-4-6-13/h2-11H,1H3 INCHIAUX=YKHNOHGHDAQJFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268912 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268912 SCANS=5014 51.02372 166.138 63.021965 142.173828 65.038551 114.971611 76.030708 225.610794 77.038704 1704.423096 89.03817 868.588745 91.053947 198.745316 103.042442 73.825539 115.040428 486.204834 117.057007 974.250305 119.049408 130.737335 124.008018 56.361027 125.015343 709.38916 127.011742 72.156166 128.048569 72.516571 136.009872 95.6726 151.016495 143.525467 153.021774 503.043518 153.031372 68.597328 155.019043 23.878073 164.060547 146.80896 179.073746 375.316101 190.065842 404.703308 193.088287 1537.079468 207.069885 54.438526 208.074951 132.689713 217.075439 201.75325 218.08374 5821.90918 234.075729 104.583336 253.051315 507.144928 254.060287 3820.678467 255.058258 85.008194 256.056671 287.815826 258.057495 800.752136 270.057404 435.062408 272.076324 262.399048 297.070007 1121.819702 298.078613 70.474838 333.032104 195.6008 333.044952 4740.794434 333.06604 96.504082 END IONS BEGIN IONS TITLE=CCMSLIB00016268913 PEPMASS=312.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL319928 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC1c2ccccc2OCc2c1cccn2 INCHI=InChI=1S/C19H25N3O/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3 INCHIAUX=BXCYELSSZNDSFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268913 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268913 SCANS=5015 54.033356 254.426666 86.095085 104.454117 103.053436 107.729736 115.053986 1016.127991 117.058029 97.124252 127.052231 77.654053 140.048309 193.389145 141.069748 4518.711426 151.054962 244.594452 153.058121 148.086411 166.065842 504.544891 167.036041 99.118889 167.072845 15977.582031 167.085876 114.56765 167.99411 51.383789 168.068192 161.113861 168.08075 38934.21875 168.090668 103.560478 168.099701 100.645142 168.473618 33.545883 168.489227 34.83255 169.063843 976.721619 172.092239 35.27026 178.066345 342.508362 196.062988 94.875748 196.075485 45828.785156 196.092316 236.678329 196.191238 20.075686 196.951691 37.502682 198.303726 24.308105 END IONS BEGIN IONS TITLE=CCMSLIB00016268914 PEPMASS=473.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betamethasone phosphate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30) INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268914 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268914 SCANS=5016 41.039169 179.736862 43.018158 731.179565 55.017372 171.829956 55.05479 249.326477 67.054497 471.163635 69.033257 274.144958 69.070015 95.723846 77.03878 399.759125 79.054253 679.499084 80.9729 158.920914 81.069603 489.763367 83.049713 137.365158 91.053894 1002.118713 93.06971 810.553162 95.048798 138.649445 95.086159 471.687897 97.066544 147.854691 98.984276 2618.508545 99.044037 98.598274 105.070427 1359.915161 107.049416 280.587555 107.085205 1555.933105 109.06488 389.581573 109.100937 695.227417 110.983772 1498.452637 111.079926 270.729156 115.054253 281.152863 117.070312 250.807358 119.085625 1499.707275 121.064598 4299.199219 121.072701 201.610977 121.100555 811.596924 123.079765 350.028748 123.116722 146.500168 125.057877 183.218048 128.062454 343.748474 131.084976 1017.224365 132.056534 201.600677 133.064789 485.589203 133.100647 589.2276 135.080383 1874.194214 137.09787 287.954987 138.978668 415.302948 139.074158 217.633408 141.071304 132.899872 143.085159 644.531128 145.064545 767.365784 145.100906 544.457703 147.079987 4013.671875 147.117706 93.557068 149.095291 880.799866 151.076721 120.636803 151.110916 99.998848 153.092407 142.111786 155.08548 221.78923 156.990845 240.531494 157.101166 324.203156 158.069595 217.340057 159.080368 1603.834473 159.117325 183.401016 161.059753 517.241943 161.095428 1049.351562 165.070847 73.859703 169.066452 221.801346 171.080276 2160.071289 171.115814 203.850494 173.096329 1190.628662 177.090622 326.728729 178.0793 125.360046 179.084946 164.014679 181.103149 102.912949 183.115601 81.441643 185.096542 839.553101 185.131531 84.446129 187.074783 1269.70813 187.111359 344.21698 189.091766 113.011803 191.086212 96.546616 196.087204 132.836105 197.09584 290.957397 197.131546 81.391785 199.071167 119.188133 199.111237 459.628265 201.127151 179.166275 208.087967 156.684265 209.09201 197.418564 209.131851 164.791229 211.111725 858.550171 213.091446 122.782738 213.12767 802.015015 215.107742 124.466049 219.11525 290.970856 220.085266 120.231117 221.095825 779.008728 223.112671 622.814758 225.087311 97.325737 225.127274 427.727814 227.142731 1075.034424 233.098557 123.172081 235.11261 596.034668 237.093063 148.830124 237.127472 1898.14856 239.106262 891.061035 241.123535 230.585831 245.0952 83.687149 246.10379 110.760666 247.148987 106.640579 248.12056 295.48114 249.128601 636.997864 251.103897 97.669449 251.14296 449.948975 253.123535 157.945694 253.156113 395.316193 253.160965 97.682907 255.137558 362.422485 257.131042 105.733459 259.109467 276.917969 259.147644 98.157898 260.120605 98.260391 261.127686 267.792816 262.134155 408.310913 263.106049 80.291222 263.141846 450.719116 267.136444 285.203918 267.175598 329.223328 268.123505 98.474396 271.114288 205.183426 273.159332 132.399765 275.142548 569.616821 277.119629 347.523254 277.157501 3018.714111 279.136475 226.405334 281.155457 222.118134 283.146088 86.393303 286.134521 856.202209 289.159027 115.886765 289.164337 80.459648 290.129395 136.338531 290.161377 256.719421 291.135986 249.874954 291.174866 3564.634277 295.167816 371.677582 301.158569 2936.905518 304.142303 79.452263 307.169312 435.640533 309.186035 773.029175 319.167877 1691.312622 325.183075 82.789658 337.179352 537.746155 355.18985 78.709602 END IONS BEGIN IONS TITLE=CCMSLIB00016268916 PEPMASS=282.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=199864-87-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1nc(N)nc(-c2ccc(F)c3ccccc23)c1 INCHI=InChI=1S/C17H16FN3/c1-10(2)15-9-16(21-17(19)20-15)13-7-8-14(18)12-6-4-3-5-11(12)13/h3-10H,1-2H3,(H2,19,20,21) INCHIAUX=ZZZQXCUPAJFVBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268916 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268916 SCANS=5019 41.038559 151.364365 43.054688 390.090912 54.033756 456.486786 65.03907 90.49707 67.029121 456.943542 67.043365 84.130501 67.054352 718.961121 69.070488 249.744873 70.063576 171.771988 78.034233 126.580643 79.029358 190.331375 92.048615 128.964813 94.065689 312.001465 95.060081 573.9245 120.056244 550.392944 136.085892 408.392731 159.059891 135.801315 165.069656 87.908356 171.06102 218.373901 183.061523 154.752197 196.055634 173.935486 204.080322 110.189148 208.056824 120.177422 222.079773 62.263195 224.087173 270.13269 238.080475 319.890747 239.083725 431.909821 240.116913 182.148087 249.082947 102.92009 250.089478 104.041054 265.113495 305.250214 266.108093 3061.433105 267.116486 4084.562256 268.196899 83.307915 282.126587 89.830643 282.139893 12954.192383 END IONS BEGIN IONS TITLE=CCMSLIB00016268917 PEPMASS=587.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WIN-63759 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(C)C)c2C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S(=O)(=O)c2c1 INCHI=InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3 INCHIAUX=AGROLWZEYXFDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268917 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268917 SCANS=5020 41.038559 38.982582 42.034214 258.007568 43.042198 45.582355 45.033237 47.340214 55.041782 71.479645 56.049488 464.532654 56.055641 44.577484 57.057449 1085.277344 58.06604 116.989861 68.049408 54.179317 70.065063 1622.073608 70.077255 44.060211 71.072868 153.668945 77.03933 54.350121 79.053749 47.764893 84.080635 597.779236 85.05201 157.478333 86.059952 1619.843994 86.096367 158.736954 87.067551 3164.353027 87.078583 81.14299 91.05407 1011.361206 98.060081 91.252243 100.075333 589.544434 104.062164 96.660728 105.06945 274.986359 107.049446 187.958069 112.075157 74.973328 113.083267 194.44136 114.091316 5959.636719 114.102104 135.428696 115.05407 312.36792 115.057297 58.485722 115.089142 35.460155 117.069412 418.497223 119.08606 200.037567 120.057533 50.989334 121.064713 133.060669 128.061386 42.403034 129.068954 56.694427 132.056519 497.71225 133.065918 528.811401 133.08876 91.770958 135.081741 104.974174 138.012436 59.605152 139.099045 48.52951 143.049042 81.181992 144.054001 64.723869 144.080322 215.458786 145.064667 79.183258 145.087387 185.861557 146.060822 124.447525 146.069931 37.910988 146.075623 35.539341 146.090958 35.459911 147.026642 64.983391 147.067337 39.97974 147.079971 2857.168945 148.074615 77.624466 148.111145 53.015804 149.095963 61.320942 150.015106 68.182411 153.03624 620.168701 153.045807 59.682034 155.031174 65.917587 159.079987 370.655823 160.052689 72.206757 160.075836 130.333252 161.05983 441.489532 161.083313 367.469269 161.095566 62.860477 162.05307 40.769386 162.070541 47.47908 162.09079 80.968086 165.036499 459.000244 172.0728 48.518936 173.08371 56.311447 175.075317 763.310181 176.08287 2441.719482 176.096756 37.920429 176.106766 640.507629 176.117981 43.291428 177.037048 64.794189 180.025314 67.540993 189.078644 3962.607422 189.089157 35.124142 191.071869 232.76828 192.073898 82.149422 193.031097 830.294067 195.047348 273.223816 196.054016 37.184441 197.026703 119.374741 197.063507 55.378872 204.102509 1161.67981 211.04245 84.873215 221.025696 45.801792 222.110764 125.948189 232.108551 351.207886 238.063187 45.89056 239.037064 1987.136353 241.033691 52.916767 241.052673 427.833313 243.050873 38.982365 266.060364 35.094479 268.015747 39.144863 268.025513 49.575874 268.04187 75.387688 268.047668 42.728245 268.063812 56419.953125 268.083466 551.786438 268.548492 34.633801 269.054382 57.002354 270.059631 1963.296265 282.052429 36.378155 286.076263 59.194546 302.035156 130.364838 304.023132 50.973492 304.030823 123.449135 318.028992 628.367554 318.034668 43.106575 320.025757 415.630859 320.044983 824.483704 320.0784 38.858482 322.025208 47.355515 322.04129 338.421753 322.046387 70.603493 587.102478 949.578308 589.07605 47.362389 589.084656 68.490944 589.100647 642.362976 590.087585 74.84433 END IONS BEGIN IONS TITLE=CCMSLIB00016268918 PEPMASS=539.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL465419 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)Nc1c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cc4nsnc4cc3)nc2n1 INCHI=InChI=1S/C24H20Cl2N8OS/c1-24(2,3)32-23(35)31-21-14(19-15(25)5-4-6-16(19)26)9-12-11-27-22(30-20(12)29-21)28-13-7-8-17-18(10-13)34-36-33-17/h4-11H,1-3H3,(H3,27,28,29,30,31,32,35) INCHIAUX=UARVFMMJGJJSNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268918 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268918 SCANS=5021 46.065536 178.110153 95.085068 12.244827 124.085068 89.233398 152.032379 126.578636 202.029343 84.363914 440.024567 23417.535156 440.043701 133.954437 440.095856 37.152695 441.986389 38.086716 442.022552 11790.712891 466.005005 2998.956543 483.029755 2201.943115 485.028687 1288.281006 END IONS BEGIN IONS TITLE=CCMSLIB00016268919 PEPMASS=373.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nabilone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21 INCHI=InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3 INCHIAUX=GECBBEABIDMGGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268919 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268919 SCANS=5022 39.023342 270.347229 41.038921 742.212036 43.05447 2033.37561 55.054688 856.850159 57.069839 2396.104492 69.069489 1678.916626 71.085609 3043.409668 77.038422 69.770508 81.07045 366.393066 83.049561 77.489235 83.085464 985.197876 85.101372 1583.444336 85.107918 182.088852 93.069519 134.044434 95.05024 107.683014 95.086098 403.80896 105.071518 108.923958 107.04895 385.895081 111.07946 156.414566 119.048569 250.480515 123.044617 829.492554 135.045013 101.869446 137.059235 1075.122314 137.095978 158.553833 149.057892 132.717361 161.058304 236.862091 163.038315 75.228127 173.059952 472.365509 177.089935 271.992645 189.091568 1857.834717 229.122375 554.665588 247.132614 669.85614 249.184784 339.460358 315.232941 345.461731 END IONS BEGIN IONS TITLE=CCMSLIB00016268921 PEPMASS=410.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piclozotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1 INCHI=InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2 INCHIAUX=URMTUEWUIGOJBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268921 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268921 SCANS=5024 42.042992 879.165222 42.050072 73.774902 44.057175 57.8493 55.060074 2047.574463 56.0555 1024.177856 57.076271 67.562965 80.052292 207.288788 82.067596 316.105469 84.071732 17.912561 84.082863 24333.033203 84.092621 260.256226 84.097694 49.474701 84.643242 10.582721 84.6745 15.732961 85.079964 163.984451 91.055977 279.10318 96.079765 30.470209 97.090973 238.276062 98.061211 157.247925 111.103424 48.726677 117.057846 4759.312012 117.071907 43.929768 119.055595 75.751328 121.028778 216.583405 129.070831 52.973022 130.065277 189.576645 132.080688 12837.816406 132.096649 45.782497 133.028198 330.907623 133.076004 84.882362 135.043198 61.055771 142.06366 48.092186 143.074326 126.964745 144.080948 2467.710938 146.096725 197.050491 147.043625 688.801086 153.009949 52.684921 160.039169 124.058929 172.03775 208.597107 174.054977 61.740303 180.020233 305.287018 180.02655 70.324417 181.005325 53.731079 208.015976 570.001892 214.087402 143.585846 215.153976 142.323486 243.112549 6509.678711 243.121964 141.675003 244.108673 54.792591 250.064407 691.225769 252.059265 100.317322 279.088806 1583.49231 374.187988 129.089539 410.163177 1259.995605 412.154449 206.569412 END IONS BEGIN IONS TITLE=CCMSLIB00016268922 PEPMASS=406.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159587 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)[nH]cc2CC(C)(C)NCC(O)COc1c2cc(C)[nH]c2ccc1 INCHI=InChI=1S/C25H31N3O2/c1-16-8-9-22-20(10-16)18(13-26-22)12-25(3,4)27-14-19(29)15-30-24-7-5-6-23-21(24)11-17(2)28-23/h5-11,13,19,26-29H,12,14-15H2,1-4H3 INCHIAUX=FLJIGSDFRXQMNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268922 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268922 SCANS=5025 55.060333 76.018181 71.075775 21.2374 114.091454 69.117233 130.065674 37.451439 131.072418 348.361389 133.029251 36.456676 144.080978 186.052795 144.092285 41.599083 147.045563 48.598515 158.094681 23.959215 160.039856 35.608864 171.09993 14.031577 171.105087 264.193146 186.09137 73.683403 186.127045 1124.725098 261.159088 85.205612 END IONS BEGIN IONS TITLE=CCMSLIB00016268923 PEPMASS=437.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NELOTANSERIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2c(Br)cnn2C)cc(NC(=O)Nc2c(F)cc(F)cc2)cc1 INCHI=InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26) INCHIAUX=COSPVUFTLGQDQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268923 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268923 SCANS=5026 54.039581 54.815025 55.023281 17.859289 57.050282 773.15802 79.056343 32.784023 83.063545 391.701447 102.029839 226.869263 110.040977 106.747261 115.041504 91.460464 129.038666 8339.318359 130.065125 271.636078 131.055222 89.167809 132.044434 584.052063 132.082184 201.464462 133.075012 322.813019 133.959473 239.771713 134.048355 130.705704 134.058777 373.957336 142.052139 187.371552 143.03334 81.200119 143.050476 107.140549 143.06131 227.840225 145.0522 204.619995 156.043655 253.496582 158.059341 38.978233 159.030838 169.774277 159.055557 180.491684 160.073639 124.791222 161.070663 556.3349 170.047531 830.415039 170.07074 55.418705 171.032913 370.434753 172.063171 424.735291 173.047897 913.022644 174.045105 65.706345 176.09166 44.228638 185.070221 212.576721 186.054565 462.355988 186.064926 449.472473 187.041306 84.303902 187.050674 1063.014038 188.081879 4264.347656 198.04158 1548.906372 200.057251 95.28492 201.067673 417.222809 202.07399 1089.177856 202.096924 268.176971 203.105911 4822.111328 214.060715 2505.315918 228.079453 349.328247 229.085022 9526.554688 229.113235 135.062408 238.979935 68.05442 240.971481 12.856866 249.997665 104.639656 264.960175 288.14389 265.990112 259.42688 282.024719 2905.100586 284.021484 1227.570068 291.972137 88.696426 292.979828 1004.054504 292.999207 75.163033 294.977386 621.533386 308.003235 23064.765625 308.020935 52.861668 308.0289 36.204563 308.067932 15.623181 308.993561 266.206909 309.035828 74.457336 309.775513 35.000572 310.001312 10125.017578 311.822876 37.422104 358.124664 1114.277588 358.14386 192.785461 405.008087 55.764637 422.019257 613.141541 424.017456 194.02916 437.042694 4761.648926 437.072754 12.457921 439.041229 3040.290283 439.073578 39.793945 END IONS BEGIN IONS TITLE=CCMSLIB00016268924 PEPMASS=402.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=moxifloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28) INCHIAUX=FABPRXSRWADJSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268924 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268924 SCANS=5027 41.047997 145.724548 44.057877 102.55162 55.048271 71.202866 55.059853 178.216446 56.05563 166.880905 67.05809 764.945129 68.053444 950.937378 69.061028 221.537186 69.072815 234.899017 70.068687 504.505951 77.042839 97.100426 79.056458 431.145172 80.051758 328.19809 81.071732 462.708862 81.081886 87.234329 82.067467 1168.808594 83.075607 1377.55249 91.056816 194.275116 93.072479 192.337265 94.067635 214.198868 96.0821 3392.830811 98.097443 966.052246 108.08152 372.539276 110.097115 3591.484131 124.112389 65.834351 133.04509 77.478706 136.056747 139.812866 148.054184 102.485405 151.04245 48.391666 154.065079 76.344505 159.054016 72.301529 161.052979 96.184715 163.042603 251.400818 163.067932 211.71524 164.050659 350.412842 165.045471 211.405838 172.059586 56.424278 175.080429 82.983223 177.057953 66.234764 177.081467 99.242508 178.05455 109.521545 179.037857 465.564911 184.055908 133.787125 187.068237 156.06514 189.059082 89.139236 189.066269 84.728035 190.054749 108.823425 190.066116 164.796707 190.090286 89.963013 191.059448 212.849243 191.065125 78.652893 192.046112 372.309143 193.03923 358.130554 194.056763 64.51535 197.070312 104.798866 199.041016 83.575333 202.065598 256.931427 202.072769 78.502586 204.048584 110.374146 204.061127 93.095436 204.082138 220.145447 205.017365 85.59552 205.040283 542.327393 207.056168 457.089417 208.065323 141.37471 211.084991 215.476166 213.101013 115.326347 215.061691 450.601532 216.079941 70.716331 217.038605 381.310913 218.061966 109.908653 218.084015 145.01297 219.056 590.163879 219.091949 271.923859 220.075577 81.035721 221.072647 338.095032 226.074081 79.477913 228.069748 101.960098 230.059906 107.816795 230.084167 321.24762 231.093246 1643.262085 232.062561 369.497559 232.076935 235.964218 232.101334 228.705582 234.079117 1401.743896 234.085617 129.706039 235.077805 154.249527 238.097122 119.780136 241.097107 52.350334 242.089508 147.292328 244.076157 107.913216 244.100357 234.979935 245.072708 451.113739 246.079926 902.081177 247.052048 148.107056 247.087784 1016.781982 249.10437 667.852661 253.098587 138.31868 255.112595 80.409546 257.071564 148.122787 257.109467 67.250328 259.088013 593.774353 260.05957 134.995819 260.106262 92.140106 261.10379 4905.620605 261.123047 44.903614 262.11557 65.353127 265.099365 127.829826 266.123688 78.481224 269.112732 73.45723 274.111145 255.628738 275.08136 133.662476 275.118134 416.20105 278.067474 58.641582 280.144379 63.008549 282.123413 259.159576 285.106964 128.9767 286.099762 141.731613 286.123627 57.986115 286.13623 149.669647 287.082245 1024.273926 289.123871 217.88237 289.137482 111.962158 297.14502 97.904091 298.116241 106.820084 299.082214 105.687698 302.128632 713.088806 303.123932 79.574226 305.093262 1578.328613 307.168396 120.252098 312.148193 112.347298 313.135468 144.919922 322.157196 107.267326 323.162476 963.754333 326.10434 76.659431 326.141144 141.476303 326.15152 79.34407 327.173065 820.105225 328.1073 119.678871 338.185852 1066.716797 341.154449 239.743515 343.169556 904.951782 356.178925 148.457977 358.192535 4826.134277 364.166412 226.922546 371.1651 161.175461 384.171234 1411.287598 387.157776 221.743896 400.167969 74.268738 402.182709 2794.83252 END IONS BEGIN IONS TITLE=CCMSLIB00016268925 PEPMASS=261.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HSR6071 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1n[nH]nn1)c1cncc(N2CCCC2)n1 INCHI=InChI=1S/C10H12N8O/c19-9(13-10-14-16-17-15-10)7-5-11-6-8(12-7)18-3-1-2-4-18/h5-6H,1-4H2,(H2,13,14,15,16,17,19) INCHIAUX=LUJDHCXCWJFNOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268925 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268925 SCANS=5028 42.045139 84.0 43.037376 83.0 67.032181 137.0 68.016754 115.0 79.030449 124.0 93.00898 95.0 93.043823 118.0 95.075638 116.0 119.032173 98.0 120.05632 209.0 121.061264 363.906555 137.133087 40.0 148.086227 46.0 163.098236 101.0 175.101349 65.0 190.109634 58.0 1127.075195 11.0 1140.934692 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268926 PEPMASS=390.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BB-1101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC INCHI=InChI=1S/C21H31N3O4/c1-5-9-16(20(26)24-28)17(12-14(2)3)19(25)23-18(21(27)22-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,28H,1,9,12-13H2,2-4H3,(H,22,27)(H,23,25)(H,24,26) INCHIAUX=GKHRDWHFKKUYAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268926 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268926 SCANS=5029 58.034042 91.020424 69.073586 746.992554 83.088036 105.996201 91.056763 136.247787 93.070976 232.857391 95.050499 107.923248 103.056808 279.574554 105.071083 565.175476 110.060623 100.360794 120.08152 2107.681396 128.050369 213.043365 133.102219 111.581886 134.097107 385.066681 151.110336 110.980103 162.091522 162.794418 179.11528 106.620255 184.132858 111.448174 270.181915 140.705368 298.181244 1046.308472 END IONS BEGIN IONS TITLE=CCMSLIB00016268927 PEPMASS=495.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betamethasone phosphate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30) INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268927 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268927 SCANS=5030 377.175934 30.855484 395.179138 19.981524 397.175232 39.539265 397.186218 33.2117 415.185974 64.305229 475.151947 11.268374 477.143738 59.555923 495.140198 40.468994 495.153137 57.565414 495.158997 62.699886 495.192444 13.589544 END IONS BEGIN IONS TITLE=CCMSLIB00016268928 PEPMASS=391.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTA-9881 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cnccc1)N1CCN2C(=O)c3c(cncc3)C12c1ccc(Cl)cc1 INCHI=InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2 INCHIAUX=QZSZPSDRJPPZDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268928 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268928 SCANS=5031 44.057877 42.090931 51.02858 127.027817 78.036644 5778.478516 78.048752 88.488411 79.057091 219.733749 80.051788 1482.662964 92.051292 432.594818 94.066566 130.762482 104.051086 373.615723 105.046486 220.912567 105.948837 17.062504 106.029427 8120.602539 106.041222 91.338104 106.052849 519.309998 106.067482 50.127399 107.061134 1286.713623 108.045105 1852.80835 117.045845 678.483643 120.045639 377.492126 120.053452 79.867966 121.076332 469.977844 122.059761 840.447998 125.017197 184.839401 127.013092 110.190186 131.022919 143.453995 131.027634 41.81567 131.059723 453.013885 132.04422 324.364197 134.048096 2781.198975 135.055344 8300.801758 135.158066 15.907464 136.049652 80.928078 136.640167 20.367723 145.062241 87.990845 146.074127 58.554169 147.055954 76.346138 149.070648 9301.932617 149.08139 43.915447 150.066864 23.67905 167.072876 219.722855 174.063797 103.203979 183.055237 54.181194 193.075348 138.536179 195.06636 138.057632 221.069763 77.953262 222.077423 263.113739 243.032089 632.433167 243.071838 89.183487 244.014877 127.973892 250.06102 384.730194 256.03891 84.005371 257.047668 2068.800781 259.042542 218.624344 259.04953 99.997604 268.063934 408.253937 269.046326 216.315109 269.052551 31.622667 279.088715 1304.182129 287.050751 99.183838 287.063293 185.70694 304.06604 116.512016 313.063293 43.682991 318.082275 101.793373 344.05481 20.52507 348.054749 1682.384033 391.09671 1879.293213 393.085571 11.10274 END IONS BEGIN IONS TITLE=CCMSLIB00016268929 PEPMASS=478.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SUVN-502 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1Br)cc2CN1CCN(C)CC1 INCHI=InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3 INCHIAUX=GWCYPEHWIZXYFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268929 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268929 SCANS=5032 76.03231 146.820679 89.039474 49.68161 94.042641 1858.640137 96.049217 51.552017 116.049957 378.677032 129.05748 307.071075 144.04451 7053.34375 144.054611 149.923645 154.94873 2693.637695 154.964493 68.256035 156.946289 989.336731 159.043335 80.141441 159.067734 49835.785156 159.082108 464.039001 159.442352 19.671587 159.677017 22.831566 159.716095 19.934212 159.731125 44.06546 159.758392 19.858307 159.802933 11.986947 159.846619 15.603953 160.023392 12.528158 160.106857 24.535862 160.168289 10.702913 160.223694 10.00168 160.249023 29.661451 160.270569 27.86021 160.340927 22.515985 160.51329 10.944388 160.523026 16.518353 160.595932 12.787662 161.568863 11.351481 172.959702 190.48938 175.063278 207.617523 182.955124 1702.731323 182.968246 39.024055 184.952271 640.307922 218.910629 1856.9021 220.90889 761.246277 235.099838 76.67601 314.017609 64.78788 377.978973 5965.722656 378.002991 39.94014 378.999573 65.297913 379.977081 3409.009277 380.014923 13.849069 END IONS BEGIN IONS TITLE=CCMSLIB00016268930 PEPMASS=366.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=indapamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1Cc2ccccc2N1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1 INCHI=InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23) INCHIAUX=NDDAHWYSQHTHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268930 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268930 SCANS=5033 65.042839 786.361938 65.04879 34.183952 91.055756 9989.972656 91.068748 56.64172 105.070122 559.903809 109.064575 104.936859 115.053253 125.787216 117.057777 4708.838379 117.068359 14.362546 119.060196 37.270206 126.011627 67.680832 131.073944 302.96637 132.068558 85.944366 132.080673 8400.189453 132.088867 67.485382 132.093155 83.339455 133.089539 296.907837 217.969421 79.195961 END IONS BEGIN IONS TITLE=CCMSLIB00016268931 PEPMASS=308.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=154447-36-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1 INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268931 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268931 SCANS=5034 42.045368 121.374901 68.016937 288.522858 68.052437 229.602737 70.031494 91.083008 84.084137 91.133049 85.05497 65.903961 91.056595 277.663269 94.029739 295.11557 96.045044 69.532578 105.033958 128.07988 112.076721 845.439453 115.05439 322.68869 128.062103 163.954269 138.054199 210.586151 141.070129 1673.737793 152.061432 704.587524 167.083984 59.842266 169.064804 468.574493 178.074799 164.699249 181.064011 53.763721 197.060211 864.229431 223.077194 147.294235 237.091095 63.385883 243.894882 35.23481 264.102264 637.737183 308.12854 10531.073242 308.153503 28.439554 309.148468 105.782349 310.394623 22.500933 END IONS BEGIN IONS TITLE=CCMSLIB00016268932 PEPMASS=510.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Miproxifene phosphate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33) INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268932 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268932 SCANS=5035 41.048393 17.025114 42.043091 269.808136 43.063129 12.258378 44.058178 544.088196 44.061882 43.549858 56.055138 123.745659 57.063202 269.383057 57.068169 18.612494 70.056068 15.459453 70.068741 697.949158 72.044342 24.579296 72.072342 12.481991 72.084106 8507.691406 72.090851 90.215675 72.095322 31.615484 72.137177 10.276715 73.081322 27.03668 79.060272 11.370363 88.076538 16.784311 91.055519 39.676163 105.071312 28.347786 107.051323 95.07225 115.054001 13.985414 117.071518 18.305429 119.08593 15.652496 121.065056 13.971086 127.055367 19.563503 128.059326 16.537582 129.070312 272.331482 133.064621 33.624664 133.101303 13.080564 143.084427 14.323512 145.06517 52.876888 147.116135 12.538771 166.124573 26.142256 171.079788 28.877367 175.014618 32.0868 187.016251 47.265545 190.075897 14.723779 201.031158 33.852924 203.08345 10.976202 205.101715 31.665901 206.103943 12.538502 207.081238 19.059698 215.045654 21.369799 220.08638 29.523605 225.026611 26.115158 225.031082 163.488083 225.041504 19.080669 235.110931 12.331059 247.14917 13.475388 248.119919 14.849983 249.124817 56.510635 249.130646 18.525536 251.144516 12.037725 265.158661 12.367964 291.17157 13.388347 303.071198 10.231306 303.077179 241.222672 303.08252 43.453251 303.091461 16.706228 340.183929 14.656036 343.110687 17.268755 345.12204 25.847935 345.127716 22.089052 367.072113 28.619785 395.102905 45.126118 423.135529 30.061228 423.14209 17.083029 430.27066 25.795723 430.274414 309.648804 431.267731 15.424708 438.158569 108.363892 438.173218 15.050837 439.168365 10.732177 492.227997 98.395668 492.236755 17.943409 493.235901 19.606041 510.220612 38.20488 510.234497 13.579745 510.241089 1427.901123 510.258636 11.388038 512.240479 27.499111 512.27887 10.83973 END IONS BEGIN IONS TITLE=CCMSLIB00016268934 PEPMASS=471.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Desisobutyrylciclesonide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO INCHI=InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3 INCHIAUX=OXPLANUPKBHPMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268934 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268934 SCANS=5037 39.032597 180.7229 43.026917 629.376404 55.02327 306.196503 55.060055 1262.422729 57.038727 209.220749 67.05835 831.8396 69.037071 391.68399 69.073563 282.540131 77.041306 425.921997 79.056953 1137.737305 81.036163 164.822495 81.072929 1113.112305 83.08799 1252.821777 83.099976 113.190453 85.029892 44.783569 87.045624 235.848465 91.055214 1407.651001 93.071068 1269.029907 95.086678 3063.373779 96.108978 30.424232 97.03038 289.822418 97.065659 233.207718 99.041 129.874435 101.024971 174.264145 103.053841 112.160164 105.071228 821.013 106.079453 101.922073 107.049332 364.281342 107.08622 889.155518 109.065826 935.395081 109.101822 494.82663 111.04454 237.280655 111.080826 186.805145 113.024498 126.06498 115.054123 171.095184 117.071091 713.775146 119.086205 2211.574707 119.097298 170.95668 121.029259 96.692612 121.06546 6722.557129 121.075371 122.121246 123.080803 527.995422 125.060844 248.831116 128.061218 121.298668 129.068924 511.640564 131.047638 127.06498 131.085342 581.263794 133.063721 603.786682 133.100983 133.72731 133.112488 68.588715 135.080872 2348.12915 137.06015 1053.428101 139.075134 361.822571 142.078201 155.086563 143.083572 413.289948 145.065094 1142.095215 145.101059 691.822266 147.080643 11898.583008 149.095825 174.666641 155.069946 245.614777 155.084747 512.722839 157.100922 282.800842 158.072205 803.372803 161.059387 189.727219 161.095795 1331.869995 161.102234 161.281586 163.075958 882.200195 165.068909 127.614685 169.10199 305.939331 171.080688 3345.092285 173.095795 6453.366699 173.114044 109.043236 177.086914 198.896103 179.084259 43.88747 181.085449 180.142822 183.080688 447.653595 185.096252 1270.971924 187.074036 97.844147 187.112045 474.74707 193.100906 292.818176 197.095093 795.65625 199.111084 1075.631592 201.091476 194.826797 207.116013 358.043243 209.09726 302.220917 211.111877 1725.968262 213.091019 130.51088 213.128204 561.505249 215.11026 67.311699 221.096375 267.271637 221.11937 116.52813 223.11171 1047.542847 225.127747 2730.253174 227.106781 144.242401 235.114166 527.320312 237.091537 83.341995 237.127335 1742.782715 239.143402 1262.280396 241.158676 379.779175 246.109039 84.891785 247.109116 190.340271 249.128662 606.648804 251.142685 540.666626 255.136215 165.129883 259.112671 69.025978 261.126068 314.346222 263.142883 1626.726929 265.122925 175.670959 265.159149 1962.099121 275.141418 269.731537 275.146362 265.160095 277.124817 298.714264 277.159119 1645.505737 280.137421 107.316017 280.145294 69.74025 281.153412 735.403442 287.143799 993.132141 290.132507 266.004395 293.152405 178.088974 295.167938 958.495911 305.154602 1147.101929 311.164978 93.922073 323.16571 1656.408203 339.162567 86.554108 341.175842 317.203308 453.263184 1127.545532 END IONS BEGIN IONS TITLE=CCMSLIB00016268935 PEPMASS=273.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB 203186 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12 INCHI=InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2 INCHIAUX=YGKPIROTKVQCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268935 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268935 SCANS=5038 32.46122 50.492073 38.015556 105.456551 39.023178 952.317749 39.025677 129.389252 41.038708 2108.277832 43.055515 139.151413 44.049953 1306.375854 53.038326 38.073215 55.054382 3619.329346 55.062298 136.579865 56.049568 5105.714844 57.057938 119.599251 58.065159 1725.188354 63.022499 65.680267 65.039474 85.108879 67.053879 498.872864 68.049767 75.755112 68.692635 14.383405 69.069855 6232.990723 69.080795 62.40242 70.065857 253.660172 74.060234 78.08593 82.065086 234.716599 83.085449 239.075806 84.080307 2885.006836 86.096161 1017.226562 89.038284 2562.450439 89.04583 149.630676 93.032791 39.496265 95.085129 76.051582 97.087814 308.707153 110.096512 358.670776 112.101089 64.937019 112.112091 39719.382812 112.12455 392.14624 112.201653 13.165867 112.24157 27.180853 112.401978 23.743019 113.108994 208.534637 113.223877 18.784222 116.049301 15546.72168 116.060486 539.350098 130.122665 14647.288086 130.129669 205.316971 130.139206 95.923439 131.153885 16.660709 143.973404 34.918022 144.028595 98.634201 144.035004 41.476055 144.044342 46989.800781 144.058228 434.145233 144.929855 14.538578 144.958832 56.287109 145.01442 28.399345 145.144943 23.061909 145.196579 26.514467 188.070526 9062.012695 188.084763 66.530365 188.09201 39.496174 188.107086 55.834019 195.139572 24.306263 273.16037 136.996277 END IONS BEGIN IONS TITLE=CCMSLIB00016268936 PEPMASS=245.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SAR407899 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]ccc2c1ccc(OC1CCNCC1)c2 INCHI=InChI=1S/C14H16N2O2/c17-14-13-2-1-12(9-10(13)3-8-16-14)18-11-4-6-15-7-5-11/h1-3,8-9,11,15H,4-7H2,(H,16,17) INCHIAUX=IPEXHQGMTHOKQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268936 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268936 SCANS=5039 55.053902 265.0 56.049538 270.0 134.959625 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268937 PEPMASS=302.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=isoxsuprine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268937 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268937 SCANS=5040 35.999378 55.536194 39.023659 192.415497 41.038521 311.515533 42.03368 305.685089 43.018078 650.434265 44.048882 135.020432 50.015682 112.48777 51.023289 579.124268 53.038937 136.316879 55.018036 742.628784 55.052971 79.282631 56.049557 674.456055 57.033314 325.642517 58.064957 1431.300293 58.074818 67.77478 65.038353 614.6427 70.065575 78.205719 77.038277 10719.830078 77.046608 134.783493 78.369759 10.958419 79.053825 5810.443359 81.052811 24.389914 81.071274 203.439224 82.065056 101.521439 84.080078 201.884323 90.045204 44.564255 91.05397 1697.431641 91.062965 51.331692 91.067825 68.922134 93.03334 63.809189 93.070259 288.532715 94.040649 321.738556 95.048882 2874.838135 103.053612 1146.559082 103.061119 59.842087 105.044441 341.408112 105.069641 9528.338867 105.082993 130.907288 105.275414 55.218102 106.063179 79.315338 107.048912 16170.848633 107.059868 266.736877 107.084778 193.091965 107.442513 14.817201 108.063484 11.925862 108.323433 28.844933 109.064095 701.066101 115.053795 1154.981079 117.070671 182.777054 119.045303 101.44046 119.057396 32.858124 120.057846 57.483437 121.064354 373.245575 122.059456 69.878227 122.075752 58.9314 130.063843 69.554741 131.049225 436.574249 131.072449 55.483627 132.081329 46.177639 133.05217 537.028442 133.064331 5247.543945 135.059128 40.415306 135.067825 930.82135 135.080414 3448.169922 135.092621 19.448139 145.064102 173.312881 145.101944 124.127663 146.061234 284.6073 148.075851 788.314026 150.091171 4321.355469 150.103989 64.524399 151.073456 192.518356 155.061661 88.517067 158.070358 161.635635 160.074524 54.121094 161.078873 87.800224 161.091232 30.328144 161.098083 88.258545 162.090408 312.352356 169.075699 49.807301 172.112091 24.279179 173.09671 199.013748 175.100235 113.341599 176.107986 273.773987 190.122131 1055.963501 284.164673 3385.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016268938 PEPMASS=284.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=isoxsuprine [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3 INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268938 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268938 SCANS=5041 48.361897 11.0 59.173817 11.0 68.124931 11.0 70.368919 20.0 81.489326 11.0 105.765762 11.0 118.285019 11.0 135.070938 11.0 135.078247 149.0 138.53363 20.0 139.392715 11.0 140.366058 11.0 143.186142 11.0 158.584229 11.0 229.397217 11.0 295.053253 11.0 370.773682 11.0 371.051971 11.0 494.977295 11.0 599.896118 11.0 619.425171 11.0 682.988586 11.0 771.433105 11.0 862.279358 11.0 963.380493 11.0 970.569641 11.0 1096.416382 11.0 1179.315552 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268939 PEPMASS=476.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pipotiazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1 INCHI=InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3 INCHIAUX=JOMHSQGEWSNUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268939 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268939 SCANS=5042 32.505886 64.759781 41.038551 52.049332 42.03413 183.874863 43.017803 185.309006 44.049603 2851.404053 55.053329 189.990662 57.03336 160.180252 58.065323 613.065674 58.070042 43.862591 65.038452 66.090385 67.05571 197.543625 68.049767 49.21233 69.069748 117.769661 70.06514 4192.321777 70.07412 80.468483 72.079926 118.189346 77.038628 61.036884 79.054039 794.420471 81.069778 1884.944214 82.064789 520.401794 84.079155 70.951157 92.016426 102.175827 93.070366 175.909271 94.066696 91.496628 95.072403 228.968597 95.085068 375.450592 96.080658 2460.832275 96.089661 55.01799 98.096375 1584.205078 99.079597 43.911205 108.080856 87.935524 109.087288 158.675186 110.095055 300.788177 111.082573 139.635818 112.112 2730.453369 112.118675 43.655567 112.128143 15.667205 114.089973 226.817062 117.069595 71.832497 122.09758 126.692825 124.111603 2895.11792 124.128975 35.502419 126.127426 1112.59668 128.097443 39.156685 128.106659 1886.963013 140.105392 114.320946 141.984833 52.946053 142.016769 14.529941 142.074356 14.107841 142.107529 46.80444 142.122513 37267.691406 142.134048 182.880692 142.469116 10.345623 142.917877 26.548943 142.976715 34.334133 143.116821 117.539894 143.42305 21.926584 143.638596 10.248982 143.814758 21.337687 168.138931 85.584244 170.011368 65.480858 170.117294 12.012053 170.154037 27931.412109 170.169525 195.54422 170.1772 13.248505 171.102402 25.085199 171.764175 14.903725 171.937119 11.014184 171.998917 14.831507 199.047272 67.359398 210.036072 70.705528 211.047455 132.098953 212.05159 154.602417 228.048126 254.884872 238.06842 142.367462 239.076797 866.44873 256.079926 85.145401 287.087097 68.782837 306.04834 72.892113 307.054108 55.783371 319.057159 2118.789551 321.053162 150.535583 339.147766 30.937016 347.090057 555.703857 367.18103 205.146942 367.185394 223.171936 368.19281 107.947517 383.181519 202.170502 458.191589 163.938049 458.205841 23.642958 459.194092 44.379559 476.166443 66.609802 476.179047 145.37117 476.2034 13309.274414 476.227417 100.163475 477.23761 45.048378 477.733917 28.133957 END IONS BEGIN IONS TITLE=CCMSLIB00016268940 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EXEMESTANE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3 INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268940 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268940 SCANS=5043 43.019718 87.739342 43.054447 52.269745 51.022343 106.179878 53.03862 123.747467 55.017742 224.075012 55.05434 478.143402 65.037842 95.727486 67.053642 403.540833 69.032776 82.662117 69.069313 99.178909 77.038567 1449.744019 79.054153 3082.178711 80.063133 32.050835 81.07016 174.751663 83.04921 54.60281 91.054176 2756.973633 91.061913 73.811394 91.065018 18.978804 93.069588 2555.652588 93.08239 58.997498 95.04805 66.400017 95.085365 223.468048 97.065422 330.404358 103.05378 129.864517 105.045792 32.633106 105.069649 2276.052246 107.048683 112.692665 107.085045 1425.29895 107.091896 46.582603 107.097328 58.574417 109.063881 60.311089 109.073792 38.653282 109.099922 63.731979 115.053589 371.292603 117.069977 484.014435 119.048813 54.204525 119.085701 304.327545 121.065063 2172.447266 121.101105 1121.101074 127.051697 72.522911 128.060791 279.783325 130.082596 45.854973 131.050659 68.344971 131.085526 461.694672 132.057419 114.17057 132.100525 17.430988 133.100784 131.941711 135.080231 448.05899 135.118393 69.750763 137.095474 75.934883 141.071014 110.155624 143.084717 265.830658 145.060837 93.252197 145.065399 205.749054 145.100616 306.267761 147.079361 613.835205 147.117874 71.795143 149.095963 861.998291 154.091553 28.714878 158.074341 54.770657 159.0802 225.917633 161.097031 167.232071 163.112213 59.706234 165.068466 75.74617 171.079453 200.872696 171.118195 57.658264 172.135376 18.487568 173.094208 122.844017 175.114166 99.660027 180.092728 64.143631 183.080582 60.765167 185.095032 235.916229 189.128967 36.275135 195.080887 25.136181 195.117645 41.58762 198.101852 28.056791 199.1129 112.059052 201.09462 51.849983 209.095779 20.744347 211.110596 81.34655 213.127075 56.215988 224.119522 147.538788 237.124908 72.855515 250.131256 43.697598 253.15834 81.375359 279.176147 93.214684 END IONS BEGIN IONS TITLE=CCMSLIB00016268941 PEPMASS=335.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5461483 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)c2c(C)cc(C(=O)O)cc2C)cc(-n2ccnc2)cc1 INCHI=InChI=1S/C20H18N2O3/c1-12-4-5-16(22-7-6-21-11-22)10-17(12)19(23)18-13(2)8-15(20(24)25)9-14(18)3/h4-11H,1-3H3,(H,24,25) INCHIAUX=XJSZZBZYWBGIGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268941 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268941 SCANS=5044 43.018066 268.629059 69.044907 228.598663 77.03862 975.631165 79.054657 356.978058 89.038582 363.293182 90.04641 1131.480347 90.053482 133.428894 93.069847 260.242554 103.0541 1186.47998 104.049965 56.709339 105.044067 64.026459 105.070015 277.262024 116.049515 554.870056 116.055626 60.083023 118.065414 52.796673 121.064781 1425.665527 123.081985 50.167164 130.065247 2635.852783 131.049515 111.725052 131.059692 127.214516 143.059937 71.10685 144.04509 112.884605 144.054504 50.174118 145.076065 37.947239 149.059708 2176.367432 156.067505 243.758865 157.076401 3153.53833 158.074493 48.89212 165.069473 113.652641 169.075165 59.930748 175.087997 43.246597 177.054703 574.221802 178.076569 119.651398 179.084045 218.125259 185.071091 5617.866699 185.082535 170.175034 185.156479 18.20793 186.062943 34.207253 193.101822 174.243042 206.08876 69.859261 207.118057 79.139473 208.089371 44.791653 218.099747 48.788921 219.103485 132.238449 221.096069 209.803894 222.105362 393.584595 231.090607 87.99514 234.129028 95.489922 235.114853 43.764599 245.107101 39.601467 246.114182 586.901001 248.105133 86.049103 252.079224 63.955021 257.107269 29.87945 260.096436 46.804611 260.133514 74.661057 261.13858 875.54303 262.119995 175.381378 262.12677 54.338203 271.12204 88.018494 273.102356 285.650787 274.109955 1396.038696 275.12207 84.285622 288.124756 75.860878 289.133301 2325.758789 290.141663 109.346649 317.12796 12093.442383 317.147156 92.674538 318.759216 12.896322 319.109528 314.088623 335.127441 91.862778 335.138397 16049.671875 336.132477 174.182037 336.168152 31.991594 336.179169 18.486555 336.584351 22.988985 337.113342 12.643159 END IONS BEGIN IONS TITLE=CCMSLIB00016268942 PEPMASS=426.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-4965 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(Oc2c(Cl)ccc(OCc3c4ccc(N)nc4n[nH]3)c2)cc(Cl)c1 INCHI=InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27) INCHIAUX=KXDIHAQCVNNLIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268942 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268942 SCANS=5045 43.018986 45.537392 65.038803 86.318962 68.048813 71.644661 69.045364 52.4049 79.041924 26.657845 81.044182 56.061333 92.049698 438.996552 94.053154 952.039185 102.033401 389.755859 104.036285 119.916153 105.046242 128.245544 107.045845 68.46125 119.04818 125.816566 119.051582 120.029312 119.060425 1915.944702 120.045586 88.933762 120.066147 84.416275 121.073387 20.524809 130.039612 191.972382 131.047958 283.73761 132.044952 32.194405 135.066467 25.241402 147.066605 8429.645508 147.081512 46.636818 147.667603 16.756958 147.986404 22.892702 148.044266 23.931202 148.064514 99.016136 148.074234 32260.810547 148.087128 153.07019 148.093994 33.505054 148.099884 18.27722 148.215195 33.222195 148.86557 23.870707 148.894135 16.116322 148.978241 21.963005 149.071106 386.062073 149.879395 10.48982 426.040924 39.668804 426.049805 167.601669 426.056549 70.276634 428.046356 33.985825 END IONS BEGIN IONS TITLE=CCMSLIB00016268943 PEPMASS=511.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRT-325 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc4ccccc4c(OC4CCCCC4)n3)CC2)cc1 INCHI=InChI=1S/C27H34N4O4S/c1-20(30-16-18-31(19-17-30)36(32,33)23-14-12-21(34-2)13-15-23)26-28-25-11-7-6-10-24(25)27(29-26)35-22-8-4-3-5-9-22/h6-7,10-15,20,22H,3-5,8-9,16-19H2,1-2H3 INCHIAUX=FJNFVCAHHFNREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268943 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268943 SCANS=5046 42.034412 277.473297 44.049988 266.959595 54.033909 103.185532 55.042225 518.6604 55.054592 1011.897949 56.04982 877.097168 58.065334 7190.006836 58.073219 71.946663 59.064255 52.305431 68.049507 983.761902 69.05761 2606.798584 70.054642 60.075241 70.06514 5647.962402 70.825272 20.659628 71.060585 185.453705 71.072533 407.132904 72.081459 56.946728 77.038139 377.741333 79.054512 40.410019 82.065536 1145.726074 83.060379 1211.52124 83.073166 2392.092773 83.085762 577.118652 84.044762 560.821411 84.068413 6458.237793 84.074379 100.527817 84.080765 2528.783447 84.088104 38.466118 85.076645 384.576324 85.088524 1294.542603 94.066269 61.640095 95.050972 81.183655 96.068398 164.241028 97.076111 16635.544922 97.088371 119.220955 98.962997 53.317039 99.091721 7221.473633 99.099068 146.158188 107.048508 1012.488892 111.091599 11758.450195 111.105019 233.239822 111.667336 25.236565 111.832573 12.075109 112.099449 14474.6875 112.112015 178.120544 113.097855 193.69339 119.059189 66.095825 120.044502 168.772446 123.044952 1088.269043 125.059319 136.118103 127.086464 4631.098633 127.108978 46.610363 130.029251 102.333336 130.063522 212.969299 135.054703 609.996643 135.081131 117.330421 146.047226 128.612595 147.055344 5565.625 147.07663 45.993492 155.0177 282.925842 155.063248 74.389305 156.019897 86.639297 171.011383 2179.873535 173.071274 1637.535645 175.052307 43.825363 216.114517 39.123604 229.133362 73.338959 243.124344 72.774017 282.907745 32.804665 282.945679 28.02602 282.957825 34.16222 283.005188 42.682541 283.016998 38.424847 283.033539 79.482262 283.055084 64.292244 283.06601 55.812618 283.077698 57.201469 283.089386 95.416985 283.097412 19.445526 283.111603 166406.78125 283.131744 8418.415039 283.391602 10.823364 283.59964 202.423126 283.609314 485.563293 284.027771 32.26889 284.074158 19.780117 284.134949 71.792801 284.273987 21.452242 284.297821 28.687717 284.364685 34.36393 284.402161 11.368272 284.410126 23.350655 284.426514 38.082764 284.482513 42.728741 284.535461 26.41428 284.619537 71.453903 284.680023 17.152645 284.698975 23.116545 284.785309 43.495392 284.873047 44.142326 284.962921 26.631292 285.006378 14.428393 285.067535 46.624294 285.107605 3356.384277 285.321991 22.099178 285.464691 27.128454 285.962769 11.296393 429.159912 2750.886719 429.18335 126.219452 END IONS BEGIN IONS TITLE=CCMSLIB00016268944 PEPMASS=437.914 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162751 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc(F)ccc1 INCHI=InChI=1S/C17H10Br2FNO2/c1-9-5-6-12-13(18)8-14(19)16(15(12)21-9)23-17(22)10-3-2-4-11(20)7-10/h2-8H,1H3 INCHIAUX=HIGROSKHHMDQGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268944 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268944 SCANS=5047 74.014458 363.544464 75.022972 1302.750122 95.029083 27978.076172 113.039894 4427.774414 122.980827 215.058319 123.024338 237111.8125 123.036324 21714.464844 123.292419 29.594753 123.346016 697.496399 123.642487 10.506559 123.798149 23.797377 123.897949 26.277699 END IONS BEGIN IONS TITLE=CCMSLIB00016268945 PEPMASS=287.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=abacavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1 INCHI=InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19) INCHIAUX=MCGSCOLBFJQGHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268945 SCANS=5048 41.039417 237.215958 42.035191 179.363724 43.019199 286.209106 43.029324 327.668732 51.022572 254.503677 55.028934 507.442505 56.049454 360.700684 58.065327 3556.544189 65.039803 254.850113 67.029282 95.132607 67.054558 3144.57959 67.059944 115.111328 68.049805 108.149895 69.069473 177.994797 77.038658 7234.417969 79.054359 12658.274414 80.023979 332.383606 82.039688 871.205261 82.051666 108.073883 83.060699 261.022034 92.024284 369.793976 93.044853 327.590088 94.039047 320.007263 95.061478 670.008301 97.065056 132.609512 105.044769 1181.228516 107.03508 3107.574951 108.05645 712.203674 109.050598 6975.852539 109.05751 213.3694 119.035782 958.742126 120.056 622.851074 121.051125 419.648834 122.071075 819.700439 123.054283 319.063782 132.055481 626.637146 133.038132 478.679291 133.049133 77.960693 134.046402 10555.46875 134.059021 177.916595 135.043106 244.349045 136.062103 919.932373 147.067001 709.459839 148.058411 154.123108 149.081696 2098.091797 149.096664 42.565002 150.064911 10751.083984 151.072586 381.910889 159.05484 60.04665 163.073196 517.874756 164.093414 1196.335449 174.077271 5448.505859 191.070877 94.339096 191.10408 41256.542969 191.279221 20.49633 287.161255 273.979858 END IONS BEGIN IONS TITLE=CCMSLIB00016268946 PEPMASS=352.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=720690-73-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1 INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25) INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268946 SCANS=5049 38.015751 351.397675 39.023598 1564.985229 42.034538 462.3302 44.049458 343.17511 51.022915 437.392426 53.038773 4326.101562 55.054642 80095.445312 55.063538 1850.391479 55.270226 269.73764 55.274723 246.178207 56.049862 1287.194336 58.029045 2987.248291 65.039032 249.408157 67.054161 188.604752 70.064934 219.628799 77.037735 370.105011 78.033691 1139.708618 79.054008 148.150909 80.049629 961.933228 82.065392 184.744629 84.044479 1323.415283 84.08094 1237.737427 91.05394 4345.285645 94.027657 252.682938 94.065292 213.095825 95.01223 889.571899 96.044556 282.970032 98.060226 457.633179 98.095253 431.851929 103.054016 493.653168 105.069519 1338.613159 107.049744 151.2099 107.056976 191.518829 108.044228 1215.884766 110.096924 167.362137 115.054008 7912.037598 116.049141 163.618393 117.069855 7062.774902 119.085297 1404.254028 120.080009 265.733643 121.064629 333.656219 121.076019 352.485046 122.023293 1094.519165 126.05455 1137.370605 127.054756 2894.503174 128.061874 8302.745117 130.076981 2260.228271 131.085205 2209.766357 132.044876 192.500641 133.063736 201.619064 134.060059 167.362137 135.055359 2251.352539 136.038986 2400.694092 137.070038 371.655243 138.054916 448.442688 141.069794 2214.913818 143.085602 2220.189697 144.080307 7910.285156 144.09198 277.376343 145.06459 771.279724 146.096115 4729.67041 146.105713 165.874573 147.080841 342.794586 148.113281 387.224579 153.06546 2921.290283 154.077606 263.135712 155.060593 637.90863 155.085236 672.067078 156.080597 1246.204102 156.092865 1569.443115 157.074539 200.344162 157.101974 648.411682 158.096207 2741.172119 159.103912 3622.685059 159.119675 147.476196 160.074951 426.685486 162.091721 363.071075 165.065689 442.206635 167.073044 601.101074 167.084686 546.631226 168.081161 983.731628 168.093445 256.969086 169.098053 223.077072 171.116409 1298.507812 174.091721 214.691422 175.099258 157.190186 179.073669 215.253296 179.083054 174.707489 180.07869 505.437622 182.058609 392.575867 182.095993 1056.879639 183.116257 346.562805 184.112564 783.705139 186.091095 193.160934 192.079742 388.769348 194.096603 370.505188 195.067505 274.502106 196.073059 325.261383 196.111038 336.306274 197.083435 1148.246704 198.128159 348.479401 200.143311 3040.176025 207.069595 237.850174 208.075867 468.772858 210.091034 1941.04834 210.129501 193.316101 212.107193 1608.299805 221.085052 166.119034 222.092468 1197.754517 223.059525 142.413101 224.106491 902.465088 226.083954 168.951233 235.064224 186.089676 236.068481 165.302109 238.085388 1915.555786 239.119659 272.264435 250.085571 790.768799 251.118179 478.428436 253.134399 462.424927 254.104767 482.635345 254.112732 154.726456 255.112823 1359.338623 265.096466 426.129852 265.135834 195.304855 266.154572 636.157104 267.113037 4845.685547 269.128479 32192.166016 269.147614 138.487106 279.113495 1318.322144 281.128357 9459.203125 284.1521 210.097992 292.132355 774.820007 293.127808 1208.307861 294.137146 414.304657 295.180328 874.969421 296.139526 6157.687988 298.155121 75640.554688 298.175507 1133.300049 308.139496 471.083405 308.149048 253.587296 309.159637 708.180542 310.155029 59603.769531 310.17514 957.454224 316.166748 353.463928 321.158875 946.118591 323.175018 6700.911621 335.175323 998.11322 350.185699 490.012299 352.202576 73416.820312 352.225128 1270.18811 END IONS BEGIN IONS TITLE=CCMSLIB00016268947 PEPMASS=365.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine [CCS=185.902]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)N1CCCC2CN3CCc4c(ccc(OC)c4)C3CC21 INCHI=InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3 INCHIAUX=UMGBFFAJXFXOIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268947 SCANS=5050 39.023464 138.410202 41.039028 89.527237 44.050182 328.272705 53.038902 88.378128 55.054565 935.054932 56.04961 868.238037 58.065403 521.91449 65.039413 256.338623 67.05442 4732.160645 68.049278 397.35495 69.070251 458.478058 70.065346 1504.732422 70.070244 121.975777 72.080627 113.626007 77.038254 294.818634 79.054726 467.186523 80.048798 181.004333 80.061745 211.28299 81.069984 422.30838 82.065186 674.996521 82.072403 141.786514 83.084496 173.46286 84.081009 596.265564 91.05481 1652.352783 93.069969 1549.713501 94.065002 104.536644 95.08551 3589.581543 95.092987 165.347595 96.081131 1981.668091 96.090889 147.142776 97.086754 127.448112 98.096527 127.381615 103.054001 149.192963 105.070244 1157.121582 106.065269 104.611549 107.050743 221.417908 110.096344 522.876648 111.105507 158.99707 112.112762 581.575012 115.054794 154.02005 117.056793 124.821762 117.069641 637.318665 118.064049 322.955414 119.04882 273.44223 119.072388 513.7901 119.085732 822.615295 120.056969 223.754272 121.064362 481.431732 122.02713 2717.496338 122.097168 120.431717 124.111671 110.633087 128.061447 93.618271 129.069763 176.522369 130.076324 126.351318 131.073196 334.376099 131.079697 97.551773 131.08638 109.443634 132.043121 144.959442 132.049957 88.69017 132.057434 247.062286 132.081299 294.259766 133.064407 114.465996 134.071976 676.983826 135.080505 2676.904785 141.069839 261.445099 142.075531 92.76931 143.084869 101.961281 144.055649 216.622025 144.079544 143.287384 145.06514 485.038696 145.088821 109.084824 146.05983 1018.733398 146.072739 861.322388 147.067963 2156.918701 147.080276 7480.880371 147.103989 125.209007 148.086792 479.057037 149.095123 381.205536 151.122711 89.988533 158.072861 584.647034 158.097809 138.52887 159.066772 221.047211 160.075653 7481.889648 160.086197 98.036507 161.096298 775.009338 162.057541 214.588654 162.091263 15506.698242 162.102875 94.36158 163.111557 128.593597 171.080734 430.0336 172.090164 101.472496 173.08371 302.886597 173.096237 521.648071 174.09079 1787.651611 174.099289 97.219215 175.098877 13239.177734 176.07489 151.123444 184.087204 124.666725 185.095444 262.206818 186.093079 208.67688 186.103821 287.075409 188.075699 233.330276 188.107849 970.326416 190.122696 6354.300781 190.136078 114.032959 195.115601 99.987389 198.10141 118.042999 199.098602 92.4375 200.106827 1423.970215 201.114578 204.206436 202.125107 155.446701 212.106781 444.06076 214.123505 3247.526123 227.142334 251.190872 228.138153 752.800903 231.117432 113.836998 242.153717 333.403503 243.115509 158.596573 256.171692 476.456299 271.180054 670.255859 337.158539 852.45929 363.173645 665.366394 365.16272 90.381119 365.189575 108222.734375 365.212463 3445.052734 365.756622 127.287888 367.183319 948.90741 END IONS BEGIN IONS TITLE=CCMSLIB00016268948 PEPMASS=353.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ANILERIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1 INCHI=InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3 INCHIAUX=LKYQLAWMNBFNJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268948 SCANS=5051 42.034138 151.39743 59.047634 50.194714 65.038071 75.348427 67.053268 64.391281 77.038689 2204.160645 79.054298 916.147888 80.049309 290.298553 91.054916 930.529907 92.049759 378.348511 93.056946 1516.39209 93.070076 1796.33252 102.044228 48.260696 103.053879 6068.69043 103.062302 279.003754 105.044502 81.530441 118.064934 859.937134 120.069962 116.481827 120.08049 49513.398438 120.09417 292.963928 120.398621 31.15027 120.40551 31.158251 120.590004 20.774826 120.674515 11.289933 121.07692 152.583725 121.09166 129.040436 121.164886 24.377518 121.184212 15.435177 234.152008 49.715069 246.148346 53.889717 279.184631 240.931198 353.212677 82.373558 353.222351 1069.19873 END IONS BEGIN IONS TITLE=CCMSLIB00016268949 PEPMASS=501.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)c2n[nH]c(C)c2)CC1 INCHI=InChI=1S/C27H31F3N4O2/c1-19-17-25(32-31-19)26(35)34(24-11-13-33(14-12-24)15-16-36-2)18-20-3-5-21(6-4-20)22-7-9-23(10-8-22)27(28,29)30/h3-10,17,24H,11-16,18H2,1-2H3,(H,31,32) INCHIAUX=DASHCGOCVVRJTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268949 SCANS=5052 46.186222 68.0 53.038734 90.0 54.799732 11.0 55.055119 498.0 56.049656 89.0 58.065212 286.0 59.049576 870.0 67.05455 108.0 70.066254 35.0 80.049576 112.0 80.062218 21.0 81.070183 91.0 82.065071 195.0 84.081116 453.0 88.076012 501.0 104.8582 138.0 110.096825 173.0 111.105095 85.0 114.088921 158.0 116.098328 100.0 128.52951 40.0 140.10878 324.0 140.123962 84.0 142.122726 3622.0 143.417084 47.0 149.099899 145.0 165.070877 130.0 235.072556 2282.087402 236.064651 99.0 426.181732 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268950 PEPMASS=444.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162888 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1ccc(F)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H23F2N3O4/c24-17-4-1-16(2-5-17)3-8-22(29)26-14-19-15-28(23(30)32-19)18-6-7-21(20(25)13-18)27-9-11-31-12-10-27/h1-8,13,19H,9-12,14-15H2,(H,26,29) INCHIAUX=VIMUVKKYTMGPFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268950 SCANS=5053 44.050518 57.076473 45.033772 182.935822 56.049332 351.523438 56.054176 56.423027 59.051876 56.760723 75.022964 247.034744 84.044327 156.413437 88.07592 58.375103 91.054596 175.647369 95.028931 78.738571 101.038452 1302.571167 103.053604 86.707565 104.049438 71.398216 106.065742 82.917267 109.044769 183.180939 111.04847 140.905014 112.055183 92.79039 115.053406 86.915329 116.049263 123.28656 117.056625 144.867615 119.048866 88.881531 121.044807 15330.977539 121.055847 231.210114 122.039459 113.71463 122.056541 106.797501 123.06028 123.023293 124.05658 448.929138 125.0504 177.655334 126.05928 66.69603 129.044632 777.969299 129.057358 90.988297 130.066238 146.361328 131.060364 94.435356 133.045151 362.228088 133.076324 115.388222 134.040375 143.364563 135.048096 1063.724365 135.060974 92.412483 137.059097 109.127075 137.063614 649.257019 138.070312 189.506424 142.065445 182.225327 143.059174 107.112671 143.072586 62.347775 144.081619 75.927536 145.075684 59.690739 145.086792 62.532433 146.040085 85.738182 147.048279 111.194954 147.090759 50.391865 148.055695 3292.532227 149.029205 81.90918 149.039825 53358.609375 149.052811 488.420898 149.063507 205.000778 150.072296 530.982849 151.042282 120.753365 151.066849 1161.358765 153.082062 533.349426 154.066223 53.512764 156.067947 88.780792 159.092316 79.755753 161.050995 107.937828 161.063599 189.601898 162.058548 152.151688 162.071365 1420.682007 163.065811 1387.186401 163.068726 180.410553 164.085236 90.368683 165.082428 896.177063 166.065613 505.611725 167.099182 101.453629 168.067825 76.92247 169.076767 742.598877 171.091736 210.527206 172.056747 93.169182 172.096954 60.53307 173.062469 76.766228 174.058456 390.175995 174.072388 103.4459 176.073517 341.189087 177.082199 449.730865 179.097397 203.417877 180.081451 101.394661 180.098969 72.617531 181.076828 323.527985 181.090683 367.282104 185.107925 86.69265 187.060623 66.73391 187.067596 118.162308 189.081879 1293.632568 190.066879 420.872192 190.10199 54.598953 191.098251 1092.837402 195.093124 3539.076416 196.093475 72.7313 197.110626 77.100502 204.082535 71.016251 206.083633 64.295761 207.091309 110.610817 208.102692 66.794662 209.108734 1230.050293 215.118103 662.853821 217.113266 215.049515 221.110123 279.033722 222.092514 77.576851 223.124588 217.696976 233.108475 121.563263 234.115433 272.89566 235.124298 4951.737305 239.11882 76.52095 241.098282 239.590118 251.141602 180.772293 252.150787 112.708481 278.132202 128.632233 279.114166 79.005287 294.123169 71.017235 296.141113 691.811646 297.123169 276.199677 297.142426 61.780506 327.130066 126.508339 328.116089 54.618763 328.125549 445.966522 350.165192 84.677582 354.145844 62.32003 355.149689 84.500694 356.156769 65.626801 399.174316 61.804981 399.18103 88.098549 400.182495 1177.779663 401.182831 131.891083 444.173218 3924.152588 END IONS BEGIN IONS TITLE=CCMSLIB00016268951 PEPMASS=491.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163201 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1nc(C(=O)NS(=O)(=O)CC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2 INCHI=InChI=1S/C21H30N8O4S/c1-6-28(5)21-24-16-17(20(30)27-34(31,32)8-3)26-29(11-12-33-7-2)18(16)19(25-21)23-15-13-14(4)9-10-22-15/h9-10,13H,6-8,11-12H2,1-5H3,(H,27,30)(H,22,23,24,25) INCHIAUX=CRQDJESATUBNBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268951 SCANS=5054 43.018719 95.586548 45.034023 1065.748413 57.045273 72.499557 58.028648 149.764038 58.065315 229.514847 59.050732 38.561039 65.037697 134.43248 73.065399 151.502289 85.075546 80.941963 92.04953 1235.532471 93.046478 52.243732 94.038818 54.431786 94.065346 88.292427 107.073685 67.879486 108.079727 105.876022 110.060417 195.650848 119.059784 102.698181 121.063019 23.726528 122.07177 142.968521 133.075684 69.728355 134.071274 239.922104 136.076096 125.678299 147.089203 61.863895 148.089951 49.256313 158.071442 75.008499 170.068588 156.834961 174.105072 72.310501 176.090958 100.276276 186.091949 286.952362 198.065231 114.793266 199.100113 61.564255 203.129196 33.566689 204.13118 23.605921 215.12764 538.704712 224.093216 37.630291 248.151947 36.54911 255.135773 167.839218 267.12674 28.337351 267.135956 53.658894 268.135132 48.510067 268.146667 25.219301 279.119843 143.959351 281.14624 120.978416 283.104065 51.297981 283.164551 79.900383 296.155396 36.467815 297.162872 97.702698 297.169647 61.373238 308.159912 611.728088 308.165588 108.794632 310.129425 41.903637 310.141266 1043.677856 310.150391 116.995636 310.177948 185.010925 311.167816 73.837921 324.1922 65.34951 328.154816 109.937889 335.170349 52.770901 336.156281 3590.814697 336.173798 37.762463 337.153381 50.35672 338.137817 30.822702 338.175262 62.788956 354.166046 577.645142 356.222565 131.606186 381.21347 330.160095 381.238586 40.575699 382.1987 14714.486328 382.221649 211.355469 383.888641 22.285065 384.42215 22.888979 385.924347 25.98023 399.227631 115.487236 400.208954 2224.727539 491.214905 524.593933 491.221191 215.957245 491.246735 48.846111 END IONS BEGIN IONS TITLE=CCMSLIB00016268953 PEPMASS=528.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0674 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(F)CC(NC(c1ccc(-c2ccc(C(O)C(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 INCHI=InChI=1S/C26H27F6N3O2/c1-24(2,29)13-19(23(37)35-25(14-33)11-12-25)34-21(26(30,31)32)18-9-5-16(6-10-18)15-3-7-17(8-4-15)20(36)22(27)28/h3-10,19-22,34,36H,11-13H2,1-2H3,(H,35,37) INCHIAUX=YTEORGORWDMMRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268953 SCANS=5056 41.038712 63.509766 55.030064 115.255379 56.049694 395.89267 67.054497 5792.522461 67.064842 87.272835 81.033554 61.614231 83.061249 366.947235 84.94751 10.667374 91.05526 204.914536 93.056839 90.697937 95.049126 11205.578125 95.056633 129.700668 95.061363 81.810745 105.045891 52.83691 105.07164 165.278061 107.073128 17.339214 107.084885 408.619415 108.081314 246.399033 117.056999 229.134949 117.069962 59.980179 118.063797 113.919441 119.073135 214.170837 122.096489 649.166504 132.081558 481.035645 134.085892 68.122879 134.096375 670.952942 136.074631 117.468292 149.071411 247.378357 149.106766 1052.363403 149.118408 67.738426 150.091904 2876.614258 160.081589 71.205376 162.077805 333.1185 165.070877 89.967033 167.085648 7586.874512 171.308228 10.112426 177.10257 4084.54541 185.076614 20.63364 235.073181 663.016541 236.080124 452.538177 237.084503 71.521477 264.075897 16277.768555 265.083374 69.528923 314.09726 74.900291 314.863464 12.388728 314.990906 58.221214 315.016479 26.264959 315.039124 80.329391 315.055939 297.13028 315.080688 158245.171875 315.102417 8654.571289 316.000793 26.845209 316.054962 86.298378 316.070801 163.708115 316.302399 15.362006 316.33313 41.521492 316.367126 10.817057 316.676605 13.034008 342.090637 175.944031 343.094543 167.716995 398.152435 489.733795 418.159912 391.640991 END IONS BEGIN IONS TITLE=CCMSLIB00016268954 PEPMASS=478.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=143395-98-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)C1CC(n2cnc3c(NC(CC)Cc4c(Cl)ccs4)ccnc32)C(O)C1O INCHI=InChI=1S/C22H28ClN5O3S/c1-3-12(9-17-14(23)6-8-32-17)27-15-5-7-25-21-18(15)26-11-28(21)16-10-13(19(29)20(16)30)22(31)24-4-2/h5-8,11-13,16,19-20,29-30H,3-4,9-10H2,1-2H3,(H,24,31)(H,25,27) INCHIAUX=DNPNXAXAKNFJDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268954 SCANS=5057 43.022095 66.700974 45.020161 22.273476 46.06974 276.338318 53.041691 114.192581 55.057861 147.183884 57.037228 49.483295 69.034523 59.03965 71.051125 394.2341 72.045387 149.691223 81.03476 1698.401123 82.066887 69.899399 83.050323 836.378906 84.044914 88.904877 85.030045 272.996094 98.060028 80.243385 99.044083 321.746521 108.045647 329.760864 108.082153 82.229385 109.028702 954.484253 112.076355 125.391335 114.08815 33.141064 126.091507 98.059433 130.971878 4489.15918 131.942245 27.345028 132.968445 486.614441 134.059082 156.318222 135.066513 5039.460449 135.074905 56.439598 135.080322 28.710627 136.076614 394.402222 136.146164 17.24334 147.066833 288.133789 154.085709 98.672165 161.081741 1068.359863 172.096176 603.597168 173.021118 100.430534 173.081924 219.235306 175.097504 894.400757 175.104431 115.985542 177.077377 178.868179 185.084579 65.815544 187.096481 50.851933 199.0979 357.322266 201.077271 128.622406 202.11879 30.220287 217.106155 103.906631 225.072601 37.95752 225.113495 81.119324 257.141083 583.495056 259.121399 207.068466 261.098969 1550.290527 274.143402 449.896362 287.11554 437.567383 301.131134 30.716162 302.138367 299.70343 306.155365 402.110229 307.078125 2279.209473 314.162415 33.141171 319.164185 46.938446 332.158417 115.991158 332.170837 1132.038574 332.179688 19.735607 333.094696 66.655647 346.174622 61.757832 346.186401 470.755859 347.181976 13.759534 371.111847 285.831909 373.088623 32.73204 387.104523 403.361267 389.12088 301.380402 397.089844 68.696594 397.136749 49.905708 406.114594 43.452637 415.099091 272.946564 432.160309 54.39035 433.076019 49.1646 433.088409 105.487389 433.109894 16461.203125 433.150726 24.393822 434.076416 29.422148 434.80957 19.935991 434.851685 13.418736 434.904083 20.446983 435.087738 51.2402 436.792023 19.094843 460.150269 156.421692 460.159454 601.081726 460.167786 69.623695 462.154419 186.855637 477.871368 15.624835 477.958435 31.736616 478.115265 49.487652 478.167542 14943.716797 478.194824 112.675499 479.455811 28.48315 479.484192 19.539526 480.185242 162.501801 480.356873 10.156079 END IONS BEGIN IONS TITLE=CCMSLIB00016268955 PEPMASS=362.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Polmacoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cc(F)ccc2)C1=O INCHI=InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23) INCHIAUX=IJWPAFMIFNSIGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268955 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268955 SCANS=5058 41.043972 24.418531 43.02253 249.284149 59.052433 118.793282 69.035408 52.759914 75.02446 25.281 77.039574 46.936256 79.05471 25.822332 79.98175 44.479176 87.04435 37.672386 91.053795 121.322914 95.033073 39.855873 109.044907 110.243515 115.053787 159.500381 115.057083 46.852715 120.044144 64.599236 121.028763 203.485031 123.025215 310.629669 129.070129 56.434563 133.044922 80.413597 138.984116 33.10331 141.071289 69.044868 146.05217 59.585991 159.076599 46.221897 161.077042 56.935322 184.006912 224.949188 191.085663 40.426563 195.060089 50.246216 196.06691 116.470406 197.07605 45.532162 205.066544 48.175011 210.083008 61.046421 215.086929 55.060055 219.078537 35.743473 220.067627 129.04715 221.076691 258.335907 221.086487 23.408699 223.092163 133.159241 223.096695 46.821465 225.105103 51.261471 235.091827 162.409363 236.099655 673.918701 236.107803 46.477676 238.079285 108.631577 238.115891 114.943703 239.079742 11.025915 239.086899 938.909973 240.094116 59.573112 249.069336 59.881916 253.100876 161.920181 254.100174 24.496422 254.109528 647.05481 254.114914 10.508068 255.107513 24.761827 263.085297 117.941437 264.048279 39.678238 264.096771 82.626518 266.073853 54.25264 266.079712 14.770301 276.052155 11.064392 281.098969 434.397522 281.106171 27.282932 309.103241 27.787218 316.077789 12.841183 316.082428 134.6194 329.056854 24.285149 334.084198 40.492435 344.076324 36.657055 347.058502 58.283901 347.064941 18.214151 362.084503 211.779922 362.091827 93.068314 END IONS BEGIN IONS TITLE=CCMSLIB00016268956 PEPMASS=419.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NRC-2694 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1 INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27) INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268956 SCANS=5059 56.053616 60.312111 70.06675 39.673016 72.08226 276.033722 98.060181 76.704872 98.09697 80.665245 100.076614 5512.493652 128.107422 8313.646484 129.105042 199.849701 129.257202 10.866692 292.112091 65.647461 END IONS BEGIN IONS TITLE=CCMSLIB00016268957 PEPMASS=307.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acediasulfone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(S(=O)(=O)c2ccc(NCC(=O)O)cc2)cc1 INCHI=InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18) INCHIAUX=FKKUMFTYSTZUJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268957 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268957 SCANS=5060 55.021172 191.60704 65.041107 1781.113647 66.037521 99.366081 67.056229 284.908081 78.035873 104.732162 79.055679 202.852982 80.050522 445.339874 92.050552 3406.351562 92.056229 91.349823 95.049477 275.640259 104.050667 1221.490967 106.065933 2968.950195 108.045486 2447.40332 120.045906 1914.765503 122.061424 609.651428 150.055908 722.028564 156.011368 586.96936 166.050095 853.997314 END IONS BEGIN IONS TITLE=CCMSLIB00016268958 PEPMASS=317.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tomoxiprole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2nc3c(ccc4ccccc43)n2C(C)C)cc1 INCHI=InChI=1S/C21H20N2O/c1-14(2)23-19-13-10-15-6-4-5-7-18(15)20(19)22-21(23)16-8-11-17(24-3)12-9-16/h4-14H,1-3H3 INCHIAUX=XVDXNSRMHBAVAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268958 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268958 SCANS=5061 39.028313 65.226372 41.043533 56.494804 43.059181 168.820511 115.054665 14771.489258 115.068634 64.033669 140.050034 67.719635 142.065125 4736.658691 142.07373 90.835754 143.079391 28.430685 184.113251 77.804817 231.092056 310.318481 232.099594 3324.661133 259.083893 44.532482 259.089874 65.738823 260.093903 3816.484619 274.109375 965.202576 275.096649 86.346924 275.117706 52882.207031 275.137238 383.256561 275.326721 14.80605 275.487976 26.613203 275.601257 37.646069 276.016663 19.52227 276.052338 13.718619 276.075165 18.165134 276.110535 41.825363 276.298553 16.723505 276.361206 18.45118 276.465668 20.498646 276.655243 11.2222 277.062469 11.943015 277.140717 14.726571 278.23465 28.896868 278.364227 29.531956 317.164551 3994.461914 317.183563 10.411915 END IONS BEGIN IONS TITLE=CCMSLIB00016268959 PEPMASS=423.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162754 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)C1CCCCC1 INCHI=InChI=1S/C24H30N4O3/c1-28(24-25-16-7-17-26-24)20-14-12-18(13-15-20)8-6-11-21(23(30)31-2)27-22(29)19-9-4-3-5-10-19/h6-8,12-17,19,21H,3-5,9-11H2,1-2H3,(H,27,29) INCHIAUX=KVBZBCOHJCIWJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268959 SCANS=5062 37.014652 65.96772 39.02792 94.704315 41.044346 215.342285 53.042908 165.536987 55.05756 11130.792969 55.06723 49.485447 55.517288 12.868989 55.776928 10.618619 56.408504 11.115754 68.052109 1396.345703 68.062469 28.627117 80.039406 38.497303 81.045746 71.899254 83.012901 98.666985 83.087082 20905.853516 83.098724 52.287849 83.133705 10.997789 84.199181 27.446291 88.040451 188.29631 91.055069 156.742462 93.071625 111.489906 96.054718 27.994122 98.026146 52.212143 100.07692 281.340881 106.03968 54.645302 107.072502 30.430159 108.056053 159.880081 110.072563 182.6651 115.054276 903.69989 116.047356 42.69273 117.070351 1308.884644 118.07634 73.254028 120.055618 83.570282 120.080406 59.806622 128.070465 2837.688965 128.108856 88.502594 130.064682 199.565796 134.072403 246.051559 145.092117 42.105453 146.096909 557.980103 158.09938 97.162758 160.086853 144.741669 180.080582 38.151085 180.102081 84.467682 184.08783 131.167709 186.102753 2130.681885 187.098816 64.394173 197.093689 114.287163 198.105896 233.802078 199.109619 435.066223 208.086548 117.201569 210.103073 1218.114502 212.118729 922.95343 220.088211 443.984192 221.094208 521.128296 222.1026 617.821289 224.118393 3556.671143 224.140015 46.208099 225.02124 17.743797 225.125916 4529.594727 225.144348 49.339764 226.123444 101.960457 226.136261 91.790428 236.118393 5515.25293 237.113602 114.306526 238.94249 21.203638 242.125366 73.874023 253.13562 115.053032 253.144485 4031.624512 254.127319 69.518143 264.113525 1621.646118 269.178467 61.001389 281.114349 519.717407 281.137024 99.079918 296.139099 4020.411621 296.163788 56.066685 296.171234 46.855736 296.189514 49.950523 297.433411 23.409996 311.148987 233.79718 313.124908 71.699928 313.166412 12550.418945 314.179138 147.828674 314.337708 29.179531 314.772247 12.719799 314.85318 24.802698 335.197266 77.643852 363.216614 93.565834 405.229492 57.593914 423.240021 798.927124 END IONS BEGIN IONS TITLE=CCMSLIB00016268960 PEPMASS=454.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=141835-49-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1 INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33) INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268960 SCANS=5063 65.041588 665.710083 79.056572 193.434982 91.042496 99.520805 91.05542 34799.5625 91.067352 339.952515 91.6679 33.595581 105.071136 3263.058838 117.070885 64.804611 134.097626 213.52504 136.112244 1452.110229 195.116425 75.670349 246.101929 133.134262 273.091583 147.615097 274.098297 217.422302 291.100006 106.303314 316.131897 67.516579 317.138641 324.744904 436.191528 926.534668 END IONS BEGIN IONS TITLE=CCMSLIB00016268961 PEPMASS=476.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=141835-49-6 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1 INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33) INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268961 SCANS=5064 99.045387 56.727306 385.12912 3421.636963 419.276611 53.241734 475.309479 84.533699 475.324707 75.314865 476.182983 1743.320557 477.279114 63.435066 478.153015 10.409172 END IONS BEGIN IONS TITLE=CCMSLIB00016268962 PEPMASS=445.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fispemifene [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCOCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2 INCHIAUX=NKZTZAQIKKGTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268962 SCANS=5065 45.03793 1499.309204 79.056107 95.174446 91.055191 2667.893555 105.068985 180.214279 107.04998 867.062378 115.055565 126.171021 119.049683 468.386017 133.06485 316.397003 145.063187 112.0364 167.086166 715.285034 178.07959 133.043976 183.080475 139.625702 191.086075 205.552887 195.081329 87.974586 202.075928 200.593597 203.085281 321.798706 205.100098 2363.774658 208.087631 438.027435 215.082962 68.396286 219.079727 130.502075 220.120895 80.98558 221.096512 628.152466 234.102341 510.335968 247.109253 244.435394 267.112183 109.865379 271.111847 142.163452 281.132843 428.59201 296.141205 349.480011 298.134949 275.879791 299.14035 466.186859 309.149811 114.291222 388.198212 89.5783 445.290314 133.11264 END IONS BEGIN IONS TITLE=CCMSLIB00016268963 PEPMASS=507.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1 INCHI=InChI=1S/C25H25F3N2O4S/c1-5-32-23(31)14-33-21-11-8-19(12-15(21)2)16(3)30-34-13-22-17(4)29-24(35-22)18-6-9-20(10-7-18)25(26,27)28/h6-12H,5,13-14H2,1-4H3 INCHIAUX=VTWVABRWWDEFAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268963 SCANS=5066 44.983425 118.969025 55.05851 51.562866 70.996162 255.837616 73.013229 444.414307 81.072853 46.495819 85.011917 441.170074 93.070923 208.089661 97.10154 39.521278 107.086006 63.116039 121.064529 327.884857 121.088943 136.068939 128.015121 37.264206 148.076797 101.397346 149.082367 517.413269 172.036453 118.336838 188.052826 339.380157 204.048126 249.978867 208.096344 914.934082 236.127411 921.917908 243.031006 116.82666 244.041229 380.611023 251.114334 124.680191 252.123917 289.195221 256.040039 2868.628174 257.047485 6203.311035 258.019989 179.622955 259.045654 95.999992 272.035095 6241.654785 273.028229 95.53302 274.032623 210.79277 274.052917 526.75177 507.158356 1326.431396 507.330383 243.269394 END IONS BEGIN IONS TITLE=CCMSLIB00016268964 PEPMASS=356.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BATANOPRIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O INCHI=InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23) INCHIAUX=ZYOJXUNLLOBURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268964 SCANS=5067 43.017948 850.486206 44.050083 518.232117 45.033173 116.252434 53.037975 85.268105 84.080978 135.8992 86.059807 601.642944 86.09642 5062.743164 90.033592 133.457001 100.112061 1039.319336 109.052994 264.20755 114.010689 1562.13855 116.00811 168.650574 126.011711 217.170273 134.047302 411.050842 135.067307 214.595932 140.013184 158.608643 140.997513 431.605072 141.07666 129.930542 144.019394 160.012711 146.0578 102.211349 148.063782 74.463783 154.028793 37.378654 160.076462 649.958923 161.083664 2782.398926 161.100861 68.855148 162.054657 206.34053 166.042175 123.296486 168.008667 3653.647949 168.993652 441.673035 170.000717 9675.749023 170.036743 271.122406 171.997726 900.00769 177.066238 86.45108 177.079224 156.750534 181.017105 100.495132 181.029785 110.22406 182.024521 757.125549 184.050629 84.11055 194.037277 690.376953 196.052734 1272.651123 198.033752 352.030792 211.026321 313.952148 212.035126 15972.208984 212.054001 179.584076 214.032211 2243.872803 214.051727 389.680817 222.033569 539.905151 223.064697 180.727844 224.029114 93.463783 240.04332 3470.713623 240.062637 167.091064 241.051743 200.870819 242.039627 610.285522 265.068756 248.103943 265.07608 422.888428 283.064606 100.466751 283.085144 16161.435547 283.103271 73.268105 284.487671 44.312157 END IONS BEGIN IONS TITLE=CCMSLIB00016268965 PEPMASS=294.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FS-32 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)n(CCCN(C)C)nc2-c1ccccc1 INCHI=InChI=1S/C19H23N3/c1-15-10-11-18-17(14-15)19(16-8-5-4-6-9-16)20-22(18)13-7-12-21(2)3/h4-6,8-11,14H,7,12-13H2,1-3H3 INCHIAUX=RPMHNSAROBYJCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268965 SCANS=5068 42.03389 93.684799 43.041176 33.427555 44.049782 75.366646 50.016636 39.463196 51.022949 555.281006 58.065166 4425.44043 58.070206 94.57653 58.0755 40.848763 59.061951 26.670923 63.022518 19.398493 65.038376 97.110268 71.073265 46.816456 77.038582 9358.032227 77.049095 57.856998 77.477066 28.750269 77.842957 20.431219 78.036476 40.906826 78.046417 62.03138 79.054176 332.08136 84.08036 56.23175 86.096436 1832.33252 86.102585 37.065281 86.11116 44.157845 89.038307 238.123489 91.054001 1198.189331 91.059273 63.626572 93.069832 47.219631 95.048698 473.216522 102.031044 16.556221 104.017784 29.919764 104.042183 67.437355 104.049309 6563.490234 104.05687 31.667122 104.060921 113.084023 105.047592 306.043365 105.058281 93.940872 105.067543 23.62602 105.663574 23.394506 106.064972 44.194183 109.064842 37.068443 115.055397 125.943275 116.050072 716.516968 116.061523 24.891226 118.065254 909.365417 119.060448 119.274887 128.061905 45.849556 129.044861 420.871185 129.072769 24.903494 130.039429 30.488071 130.06546 157.009293 131.06131 174.41925 131.07164 91.555115 143.060577 1405.238037 143.068634 48.564907 144.05574 99.593559 145.075821 630.325684 146.096405 104.774811 151.052048 96.96035 152.063156 61.944836 155.062225 39.129025 155.073792 30.850086 156.081085 31.729174 157.088898 54.657978 161.069748 39.071205 165.069916 30.201361 166.076462 50.869728 167.084061 39.891884 177.072357 96.759117 178.076904 688.715454 179.072006 125.666458 181.08757 114.907196 182.091202 44.874496 190.064636 43.720642 192.09314 68.143974 193.076675 46.10664 193.091263 32.562237 193.100662 137.730011 193.10463 37.791805 194.09642 534.070129 194.105392 39.771362 203.075912 41.699623 204.081055 57.502369 205.076828 287.79837 206.084961 493.761353 208.100281 976.797058 208.106445 22.025835 219.092422 138.016342 220.098511 105.600189 220.695221 20.833124 221.09346 21.404716 221.10733 15031.576172 221.126617 67.640434 221.13588 22.332527 222.100983 31.309097 222.979538 15.726003 233.105103 63.944557 233.111954 35.081707 234.113266 81.692589 248.134842 16.412363 248.921082 20.200624 249.138794 48026.363281 249.152695 19.83366 249.158997 309.873749 249.596359 23.546371 249.605545 26.287851 250.063446 24.20718 250.092392 31.786619 250.467514 18.328379 250.687378 16.309128 250.722565 27.299868 251.014938 16.060154 251.154877 27.140186 294.19873 183.556519 END IONS BEGIN IONS TITLE=CCMSLIB00016268966 PEPMASS=409.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-191095 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O INCHI=InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26) INCHIAUX=SMIKIPXIDLITMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268966 SCANS=5069 43.01807 1196.848755 54.033871 422.540558 59.049221 3474.111572 59.057487 30.050785 69.04464 688.596802 77.039459 126.778252 81.032585 71.724304 81.044678 19035.470703 81.052139 172.165359 81.062004 13.478909 81.356529 13.874124 81.624107 17.479565 81.867096 15.180031 82.042328 138.333481 82.997726 56.407902 104.049988 284.886139 116.049622 129.17276 120.045624 44.09322 128.026596 568.436035 130.023071 68.500076 132.044083 1177.143433 132.054688 102.800423 140.024323 38.248562 140.049484 13.910979 144.043884 1745.915527 157.044876 56.710079 160.075577 10750.374023 160.088974 28.024408 172.076218 308.629364 178.083786 55.643398 184.072952 127.255722 202.087265 186.098358 208.063873 2118.318115 210.061569 272.634735 END IONS BEGIN IONS TITLE=CCMSLIB00016268967 PEPMASS=342.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clobenztropine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3 INCHIAUX=OCAXFDULERPAJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268967 SCANS=5070 44.04961 55.559715 56.04948 122.678619 57.057407 568.490845 67.054214 497.513123 68.048508 45.888527 69.070206 61.026421 70.065231 420.052826 77.038231 146.592697 82.065254 359.209747 84.080605 131.02037 86.059891 1808.760986 91.054802 326.256378 93.070488 383.270691 96.081078 355.821411 96.089928 51.524853 98.096306 3082.739502 108.081657 72.545959 124.111893 176.764908 126.089905 162.874786 140.107193 1983.738159 140.123947 60.717735 142.12265 3506.0 142.561325 12.268174 165.069519 5706.994629 166.068253 138.006241 166.077667 11804.109375 166.358902 23.757195 167.094711 51.362865 167.108093 45.69054 183.078491 118.411461 193.07753 56.5592 199.030258 124.406349 201.046402 22095.609375 201.060226 172.339249 341.873291 24.288588 342.161499 15068.251953 342.187744 55.353161 343.155518 216.839554 343.190063 42.983597 344.157501 1293.822266 END IONS BEGIN IONS TITLE=CCMSLIB00016268968 PEPMASS=397.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7815626 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O INCHI=InChI=1S/C19H32N4O5/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28) INCHIAUX=XPPNPKIUPLMABF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268968 SCANS=5071 44.013493 57.0 82.06601 120.0 84.080101 362.0 84.094505 119.0 88.040016 52.0 93.715378 12.0 94.677231 37.0 96.083794 88.0 100.074844 22.0 101.070297 106.0 112.07753 85.0 122.095398 99.0 124.109825 98.0 129.10199 118.0 140.105942 841.938293 147.076218 82.0 216.133102 90.0 258.14389 1576.09729 397.233429 116.0 397.237 129.378372 END IONS BEGIN IONS TITLE=CCMSLIB00016268969 PEPMASS=310.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Antibacterial compound 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(F)cc(N2CC(CNC(C)=O)OC2=O)cc1 INCHI=InChI=1S/C14H16FN3O4/c1-8(19)17-6-10-7-18(14(21)22-10)9-3-4-11(12(15)5-9)13(20)16-2/h3-5,10H,6-7H2,1-2H3,(H,16,20)(H,17,19) INCHIAUX=AUEIOPXLEWSKBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268969 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268969 SCANS=5072 43.018173 92.315521 56.049648 2032.171265 58.028599 2456.486084 60.044811 202.953445 72.044991 120.257019 75.021782 124.432526 97.04425 424.356079 103.052872 265.817688 109.042252 116.654053 110.038887 302.969574 121.007111 288.443787 122.037354 167.099442 123.061028 134.368958 124.055374 705.539062 128.04895 490.130615 130.065384 510.905243 135.047684 630.134949 137.040146 160.506241 138.034805 1697.840454 138.072342 292.43457 147.04686 581.663452 150.035141 1365.456421 150.071106 2234.677246 150.078583 198.035492 164.01503 237.424728 164.050766 480.93396 169.075623 253.702042 176.050186 2737.087646 181.076736 1480.181152 182.024994 334.345947 195.093689 666.483398 207.093094 1980.057617 213.064331 477.782043 235.087677 1013.807678 237.066681 1827.264893 250.097305 102.936424 268.108246 1843.748291 END IONS BEGIN IONS TITLE=CCMSLIB00016268970 PEPMASS=353.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162878 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1 INCHI=InChI=1S/C17H19F3N4O/c18-17(19,20)16-14(13-4-2-1-3-5-13)12-15(21-22-16)24-8-6-23(7-9-24)10-11-25/h1-5,12,25H,6-11H2 INCHIAUX=DPHISNSIHWUMMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268970 SCANS=5073 41.038597 45.67556 42.034256 220.583984 44.050003 252.394745 45.034191 142.637772 45.041603 47.251865 50.015282 17.821323 56.048428 40.177105 68.049759 156.372543 68.995888 73.834015 70.064949 1154.231079 72.044144 143.001297 74.059029 67.317001 75.003128 56.721165 77.038994 123.656731 86.060326 116.516541 88.075584 693.236816 89.020058 304.58197 95.028107 224.002884 96.080658 47.995693 97.076897 75.910622 101.022285 62.403202 101.037369 153.801544 103.055084 46.900928 104.049164 192.621765 113.040649 66.838966 113.045937 66.066483 114.09082 419.812439 115.035515 441.721832 115.054054 52.915577 120.025169 46.554859 123.03363 67.241013 127.03614 107.537636 127.055344 122.581886 127.085503 114.064819 128.049561 1698.597046 128.063675 67.666252 129.070251 94.079117 130.064545 116.685753 133.044434 89.48333 140.050964 97.579155 141.070297 133.040604 143.075424 58.99511 146.055542 43.431698 151.033524 201.624985 151.062393 74.782837 154.064865 63.099323 155.060532 378.204681 157.044556 19.480129 158.041519 26.714203 168.06897 77.144669 168.083313 52.864838 170.051682 78.632713 170.080612 33.634975 172.056061 113.153511 177.052094 173.130463 181.076279 42.697456 183.038116 94.848663 185.042831 85.114342 185.050888 68.384743 185.105972 81.609833 191.065491 198.877502 198.051712 129.391495 198.074371 82.159218 199.069626 85.295921 200.063156 177.712402 200.070084 25.778255 208.084091 55.58194 208.090897 67.051582 239.129166 91.255898 240.072495 115.823105 252.073334 16.169563 253.149109 33.030716 256.14566 237.877731 264.072815 66.521576 265.090424 39.347248 266.054108 49.962086 266.089996 19091.443359 266.107483 140.242752 266.912354 17.64291 267.333984 22.749962 292.106049 9165.34668 292.119507 73.260399 293.095306 22.085104 351.138031 44.428432 353.157257 1153.557983 END IONS BEGIN IONS TITLE=CCMSLIB00016268971 PEPMASS=497.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163129 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc12 INCHI=InChI=1S/C24H29BrN6O/c1-16-20-15-26-24(28-22(20)31(23(32)21(16)25)19-5-3-4-6-19)27-17-7-9-18(10-8-17)30-13-11-29(2)12-14-30/h7-10,15,19H,3-6,11-14H2,1-2H3,(H,26,27,28) INCHIAUX=RTFQUOVDUUECBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268971 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268971 SCANS=5074 42.033447 105.262772 44.049965 50.292915 56.049847 139.955353 58.025074 46.0784 58.065166 2109.331055 58.069363 124.354378 58.668716 22.385397 70.064735 1034.288452 72.080879 455.651947 85.075127 136.341858 91.054443 157.852844 93.059624 64.215492 97.076263 122.645866 99.091545 104.705627 104.052917 48.211956 106.064812 79.829483 116.047882 141.459839 117.057762 265.534302 118.065033 662.287109 130.065643 57.28265 132.06958 201.110397 132.078629 70.504684 133.090027 83.775436 134.07251 64.976624 134.083786 292.976654 144.079834 234.370209 176.132736 147.441849 191.144897 46.797123 254.987274 114.295341 256.983521 75.634239 329.001404 30.795635 343.012634 37.355263 343.021332 31.573063 344.014709 768.066772 345.00769 89.084641 345.035797 32.963169 346.012177 320.696442 346.033966 22.326273 357.032227 52.059742 370.0289 1212.115845 372.028198 663.593262 372.045258 2210.841553 373.065643 33.440052 374.044159 826.897644 386.040924 41.761772 398.059875 627.955566 400.060852 271.97287 412.073059 236.150406 427.084991 37.727646 427.089294 199.077118 429.081696 159.559875 429.103119 9690.229492 429.124664 31.471304 429.132477 40.760857 429.150299 46.907833 430.055206 45.889755 430.134644 48.199451 430.986877 25.794825 431.100983 4163.938477 431.365204 16.118437 440.109955 162.669525 441.103851 44.27306 442.096222 31.993275 466.119781 22.309755 496.150604 21.821274 497.165955 2518.56665 498.200348 43.959 499.16394 1048.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016268972 PEPMASS=520.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL545465 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CC2(CCN(C(=O)C(CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21 INCHI=InChI=1S/C31H41N3O4/c1-4-38-28(36)24-21-31(25-15-9-8-14-23(24)25)17-19-34(20-18-31)27(35)26(33-29(37)30(2,3)32)16-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,37) INCHIAUX=VUGOJEFYZBZZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268972 SCANS=5075 41.039215 126.138206 42.033764 83.152443 44.049965 46.696579 56.049793 458.775482 58.004738 23.374352 58.052094 84.423531 58.065132 22021.273438 58.073509 249.181641 58.286137 24.213037 58.534248 38.142132 58.583004 10.255715 58.62595 14.86397 58.749432 20.290901 59.062016 66.029617 70.064941 66.578712 82.064636 144.025299 86.060623 56.975204 91.053421 292.277496 95.072449 37.294617 96.078812 84.527924 103.0868 1182.39563 105.070198 264.064606 115.053841 61.48011 117.06855 40.296333 128.059082 38.732929 129.070099 417.932526 129.076279 83.634727 130.293228 15.40238 131.085327 8144.070801 132.096024 110.454323 132.213837 25.518227 135.04306 54.26535 141.069016 248.736191 143.085556 584.376709 148.112167 4077.058105 148.127106 37.337658 157.101593 2093.234131 157.113403 84.438965 158.109894 55.162739 169.101379 1181.880371 186.127991 448.39743 197.09668 47.363777 203.106064 40.50742 204.103775 12.250434 216.136948 19.718086 232.132019 406.646088 233.16478 1872.877197 234.172241 36.042473 244.132401 74.090988 260.148956 126.026024 260.164185 27452.212891 260.175812 29.865843 260.183929 167.020935 260.328888 13.154308 261.11322 14.780909 261.156921 129.087204 261.196198 25.285873 262.163361 117.883072 263.316467 13.861657 418.237549 39.398853 435.261078 115.953064 435.266144 598.926208 435.296661 36.719936 436.254303 33.094837 436.273254 72.346077 END IONS BEGIN IONS TITLE=CCMSLIB00016268973 PEPMASS=423.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fispemifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCOCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2 INCHIAUX=NKZTZAQIKKGTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268973 SCANS=5076 45.033443 2702.649902 55.018742 239.895935 91.053947 1090.259277 103.053452 593.01593 107.049019 688.39624 121.061935 94.113754 127.052879 154.746918 131.051331 104.69841 139.031616 240.568771 141.069748 198.477951 153.069778 121.628746 156.088638 79.7425 165.069794 446.176361 167.085587 1222.73938 178.076401 261.550262 183.080811 1879.013672 190.078278 173.694 193.099472 186.179001 194.073105 168.385361 202.071121 88.779541 203.087219 282.79187 205.102783 1281.19458 207.08223 227.745148 254.107193 83.65432 272.120605 1080.553345 298.136078 85.018517 317.108826 85.893295 335.118713 125.793648 360.170135 333.230133 END IONS BEGIN IONS TITLE=CCMSLIB00016268974 PEPMASS=327.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dazopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CC(NC(=O)c2cc(Cl)c(N)cc2OC)CN1CC INCHI=InChI=1S/C15H23ClN4O2/c1-4-19-8-10(9-20(19)5-2)18-15(21)11-6-12(16)13(17)7-14(11)22-3/h6-7,10H,4-5,8-9,17H2,1-3H3,(H,18,21) INCHIAUX=YFXIKEZOBJFVAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268974 SCANS=5077 41.039398 98.253891 42.034279 224.89444 43.042442 151.895996 44.049816 1486.882324 45.045631 71.886139 46.065727 242.630356 56.049362 701.270569 57.057438 305.842834 58.056774 75.07608 58.065098 8294.214844 59.060028 235.616043 59.073364 89.218407 60.081017 149.29158 63.022949 1006.9198 64.018318 108.424629 64.026367 66.831985 65.038483 378.877075 68.013908 73.235542 69.044632 980.606628 72.0802 414.852264 72.984009 162.248444 73.07592 1922.629761 77.038223 245.877411 78.034149 1049.737671 83.060051 97.469414 84.080215 135.780258 85.038925 262.591583 86.082382 122.18779 86.09568 84.743011 87.091728 300.47287 90.009132 99.087837 90.033524 11551.897461 90.038811 156.205292 90.044182 65.010307 92.04924 1811.531616 93.03318 109.915596 93.057129 4803.345703 97.075981 4127.121582 97.084442 124.490128 98.999428 1658.502197 99.091949 313.948029 99.101814 80.094025 101.014313 181.707855 101.107224 12492.236328 102.104836 97.226875 108.044502 651.133728 110.059433 70.123024 110.999474 175.953812 113.002159 6893.946777 113.014885 165.897736 114.999039 309.218445 116.025383 69.893623 120.04435 1275.1604 120.054382 123.207901 121.052414 444.294098 123.99485 70.612343 125.108025 215.024857 126.010384 13442.141602 126.023071 270.317871 127.123749 216.139359 128.007172 994.319946 128.026016 4040.330566 128.037292 75.109909 130.023849 181.3647 138.011612 103.50322 138.994751 252.474335 140.983032 89.713501 140.997299 24484.386719 141.004364 136.9505 141.011658 158.648788 142.993988 1585.391602 144.020309 738.016296 144.150574 84.284073 147.05722 94.608368 154.00499 4476.421387 154.017349 66.82592 156.000397 198.655685 156.02092 2042.345215 156.029861 112.00441 156.038635 68.359909 157.02832 86.472748 158.018158 265.363403 166.988358 75.187698 168.992554 8118.811523 169.00531 157.884384 170.989609 639.657837 182.02504 66.117798 183.033051 98.363335 183.967896 112.394043 183.978409 91.395599 183.994904 84.320847 184.001923 74.149086 184.016464 214664.046875 184.03299 7331.45166 184.410248 433.823853 184.418121 594.417969 186.01297 13434.37207 187.00206 367.919464 201.042694 306.835724 209.033966 64.274918 210.016022 207.929962 225.04364 939.689758 226.043839 82.396294 226.047821 187.354446 227.038773 106.837769 227.095581 98.77372 236.060547 212.084641 239.060272 78.98909 241.061859 110.465073 241.071793 113.034874 252.09024 803.593872 253.094376 86.217865 269.092224 214.82074 270.099762 219.187073 299.124512 229.848602 327.159851 1778.164551 END IONS BEGIN IONS TITLE=CCMSLIB00016268975 PEPMASS=381.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acoxatrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1 INCHI=InChI=1S/C23H28N2O3/c1-18(26)24-17-23(19-7-3-2-4-8-19)11-13-25(14-12-23)15-20-16-27-21-9-5-6-10-22(21)28-20/h2-10,20H,11-17H2,1H3,(H,24,26) INCHIAUX=WSWPNPUMDWOKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268975 SCANS=5078 39.022377 95.094711 41.038391 28.160749 42.03371 826.954712 43.017639 495.436096 44.049561 2810.597412 56.049564 599.597778 58.065086 2497.727783 58.072922 62.454601 65.038612 163.195663 67.054115 383.749939 68.049477 614.352112 69.070717 95.935226 70.064743 5762.198242 70.074562 18.758657 71.062065 34.281101 72.04435 253.953079 77.037643 414.803497 79.054565 514.63092 80.049377 670.923279 81.032806 225.856155 82.064529 876.129517 84.0802 1118.256836 91.05407 10176.679688 91.060692 118.864975 94.06485 1245.819946 95.04982 131.089554 96.080673 3736.833252 96.087479 185.091629 103.05378 586.720703 104.049408 112.344948 105.069748 2502.632324 106.041046 45.799541 106.065147 82.248665 107.04921 406.087402 109.028748 802.990906 110.097557 206.100677 115.054405 498.736145 117.069534 1863.529907 119.049385 337.473175 119.072708 83.977028 120.080704 928.008423 120.087013 111.684746 121.028168 906.333252 121.064331 483.391937 122.095924 1555.874146 123.045715 82.254097 123.105896 95.335953 128.061295 852.032166 129.07016 2796.38916 130.063889 109.764427 131.085602 1348.463257 132.080307 365.262451 134.095535 195.490494 141.070251 208.140488 142.078033 418.039642 143.073288 197.968063 143.085403 644.854492 144.079987 276.667358 145.100754 1253.169067 146.085037 118.905365 146.096527 1791.111328 146.105072 89.303795 147.043304 317.355164 149.059448 857.110962 155.085327 462.404144 156.081345 45.504162 157.101364 1448.88269 158.095444 358.701965 160.112411 573.601318 170.095184 79.508118 170.098862 157.397415 171.103409 375.437958 172.11171 1041.720337 174.127686 4260.71875 174.147736 97.940506 176.106079 93.897888 178.086609 1216.610596 184.112061 80.704865 185.116516 214.746964 186.127579 1256.411499 188.106735 211.099564 188.143951 710.509216 192.101715 211.120758 198.129578 137.034821 200.144562 142.118103 204.099442 256.049896 212.1436 496.570465 214.122406 81.123238 214.158936 6798.219238 214.177902 83.074821 216.13826 1755.126221 217.134552 105.349876 230.11763 151.425461 231.145676 274.466858 231.151443 238.528931 233.164429 71.082497 244.134262 82.569176 245.164764 499.823059 271.18399 269.727234 273.195709 4580.537598 273.21582 111.033066 294.1492 690.662903 303.16983 64.714211 306.149689 178.32579 320.154205 95.921928 320.164642 2604.000977 320.186554 110.160004 321.769196 23.300022 322.117126 40.423325 322.179749 18635.09375 322.200867 54.820004 324.191895 172.863647 339.20752 95.509689 379.203125 1331.556396 381.18869 77.914467 381.193237 126.830368 381.217346 29024.041016 381.241882 147.062347 381.471893 10.10316 382.131714 24.80501 382.187775 29.540693 382.264526 68.693504 382.310608 24.433382 382.492523 31.518555 382.505188 16.322746 382.640686 24.557255 383.023376 11.908139 383.48053 38.920822 END IONS BEGIN IONS TITLE=CCMSLIB00016268976 PEPMASS=288.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naftifine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC=Cc1ccccc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3 INCHIAUX=OZGNYLLQHRPOBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268976 SCANS=5079 39.023018 129.523468 42.034931 78.78878 44.049953 116.15641 65.037437 217.373428 65.041428 66.968361 77.038589 127.061462 78.043472 48.792042 89.039146 68.507187 91.046379 26.217428 91.053818 15757.648438 91.063667 151.428711 91.065437 17.545435 91.185318 11.44189 91.560654 10.868331 91.805702 29.977049 92.065437 17.195702 92.144493 15.234904 102.045799 97.84864 105.07119 52.098515 115.027336 25.943321 115.03949 46.84922 115.044701 36.477528 115.054031 35581.695312 115.066597 375.382324 115.364914 35.705334 115.37159 18.841042 115.431091 10.145011 115.795433 16.91432 115.813629 19.707632 115.841408 13.831022 116.033867 32.17942 116.04467 11.514974 116.302673 18.2756 116.353622 11.819144 116.453186 17.178516 116.967926 28.292982 116.97747 20.448309 117.060089 93.206635 117.069702 44137.929688 117.081482 211.341644 117.089012 26.551083 117.247185 52.840221 117.391106 17.721863 117.604996 17.97435 117.640732 20.350935 117.740677 16.933966 117.778061 17.864325 117.855255 17.085369 117.911186 27.677103 117.92849 11.182553 117.984795 10.824463 118.019463 12.085785 118.080719 75.785194 118.092949 25.115597 118.217209 11.267155 118.368584 14.374706 139.054413 180.5569 140.964371 10.172229 141.01915 49.043823 141.032562 14.60043 141.059204 87.733788 141.069672 37788.289062 141.084534 266.526733 141.481827 10.253256 141.771683 18.362448 141.951248 11.229414 141.97757 14.516073 146.096176 157.294434 170.095337 240.436493 END IONS BEGIN IONS TITLE=CCMSLIB00016268977 PEPMASS=414.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lasofoxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2 INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2 INCHIAUX=GXESHMAMLJKROZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268977 SCANS=5080 39.022675 216.435165 40.018356 84.372269 41.038834 149.054413 42.034325 195.049896 43.041649 414.774933 55.054153 3065.040771 56.043598 69.04612 56.049381 9575.232422 56.057972 120.813454 56.271503 47.586212 58.064877 225.693222 68.048943 48.98381 69.069679 1729.688477 70.005974 22.762289 70.045403 36.087318 70.064964 10260.364258 70.073578 166.670654 71.036491 32.14473 71.072731 5446.958496 71.082573 87.29628 72.080505 546.469543 77.038177 79.87709 79.055244 114.786423 81.069916 179.528442 84.080513 713.347717 91.053978 9031.432617 91.06443 205.157593 96.080658 928.011902 98.096306 37719.210938 98.109322 122.494759 98.657555 14.493242 98.802666 21.019655 98.936989 25.951559 98.979729 20.732508 99.05481 13.153725 99.092537 48.566975 99.116791 47.784077 103.054283 62.210442 105.068069 63.611179 107.048836 1070.319458 115.05204 55.849483 117.069214 316.207672 121.064011 316.752167 127.053917 413.706604 129.069 316.655548 129.074905 48.575718 131.049088 242.323288 133.06546 41.481258 141.072922 42.542225 144.055969 30.553627 145.065079 1638.565308 145.080872 12.484873 155.060776 92.179977 155.086517 63.29813 157.06456 134.561844 165.071854 25.752962 178.081512 54.272114 183.077866 70.715424 192.138367 1515.979248 193.101334 67.610626 194.070938 42.680248 211.072906 71.076164 221.097336 51.789696 222.102814 53.769146 223.11264 4722.750977 223.130096 73.249634 224.126526 23.917408 413.234222 47.407501 414.242828 14911.670898 414.264648 51.393044 414.274567 54.783798 414.600067 40.859264 416.565735 16.892189 720.722229 12.46711 END IONS BEGIN IONS TITLE=CCMSLIB00016268978 PEPMASS=286.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=morphine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3 INCHIAUX=BQJCRHHNABKAKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268978 SCANS=5081 42.033405 71.068871 43.01791 153.08876 44.049583 719.246033 55.017941 501.326233 56.04797 102.225365 57.033581 632.602661 58.064972 836.606689 67.053658 132.574661 69.032738 101.604179 77.03801 686.015137 79.053246 171.693481 81.033096 258.842529 91.053993 748.640442 93.069473 112.801239 94.063156 107.667946 97.027473 73.183273 103.052834 129.026993 105.069527 140.260864 107.04908 285.302795 107.072922 63.887814 108.079643 36.873295 115.053009 770.898071 115.060051 66.633133 117.069382 454.344513 121.064827 142.608215 123.043564 526.610291 127.054024 922.334351 127.06337 20.761889 130.074371 126.861916 131.048752 173.358002 131.08461 370.499237 132.079575 19.928642 133.065353 140.301285 134.096268 17.2544 135.043137 26.883493 139.052917 58.6717 141.069107 476.290131 143.047318 86.241692 143.085953 137.414597 144.056503 469.843842 146.097153 105.403564 147.039062 22.024469 147.04422 805.586548 147.052292 45.611904 150.091522 52.320152 151.056625 63.883034 152.062302 449.841309 153.065979 84.522095 153.070862 2089.675781 153.085114 30.693947 155.048706 37.157391 155.058884 154.989639 155.084747 1316.57251 157.064423 1550.630615 157.07663 42.662964 159.07962 44.050674 160.049576 86.845139 160.076965 52.929356 161.059814 236.691315 162.092209 90.392204 164.060913 33.15506 165.069839 1556.641846 165.079956 80.680618 165.084854 45.673206 166.084946 127.458809 167.046173 98.46373 168.056412 302.170471 171.044037 442.954193 171.081192 192.54805 171.090591 33.210308 173.059418 881.355835 173.094498 261.091614 178.075821 20.530785 178.087555 297.496216 181.064087 1600.251831 181.101852 307.347473 182.0737 65.803207 183.080536 1405.27124 183.09494 88.324532 184.049515 224.186371 185.06015 1519.136475 185.067505 54.364391 190.076431 165.219971 191.085052 584.512695 193.065079 311.757629 196.0867 80.72802 197.106491 15.454021 198.065903 18.188883 198.082794 55.783089 199.076599 522.208801 199.087433 47.371017 200.074905 67.597389 201.052139 18.069336 201.071426 118.021629 201.091095 2419.136963 207.079437 92.816399 209.059204 891.921204 209.09761 171.39978 211.076355 1108.321289 213.055695 151.739899 215.090118 62.058704 218.065704 41.783573 218.074112 52.884178 219.080109 287.180267 221.096558 354.993378 225.090012 35.134468 225.096039 97.420723 227.070206 858.974731 229.08609 2016.685913 230.081665 58.626495 237.091599 352.725189 237.099884 41.698219 239.106689 165.804184 258.111969 90.91526 266.119354 56.256763 268.132904 793.447876 286.143829 17712.244141 286.160248 44.343716 286.166107 88.706245 286.187103 36.365978 287.387115 27.19088 288.134094 25.183054 288.728546 15.089274 END IONS BEGIN IONS TITLE=CCMSLIB00016268979 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ciladopa [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1 INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3 INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268979 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268979 SCANS=5082 42.033867 445.287628 44.049419 491.11203 51.02327 520.115906 53.038536 524.383179 54.034103 441.932953 55.017853 835.043701 56.049267 1087.203735 65.038071 332.457611 67.055733 229.844284 68.049316 1619.073975 70.028496 352.655029 70.064804 1018.981873 71.059868 261.27597 77.038475 15479.806641 78.034492 404.584686 79.053978 4156.793945 80.049263 2182.575439 81.032875 858.220581 82.066315 287.90744 83.060036 1606.494873 90.046104 1593.867188 91.05426 11510.137695 92.049171 886.762573 93.069885 4576.391602 94.040924 1124.25647 94.064331 1254.581421 95.059792 261.930786 97.076088 1599.538818 103.053841 11866.636719 104.049149 4934.787109 105.033218 7682.594727 105.04422 772.915405 105.069733 3206.122559 106.064911 3703.142578 106.073509 360.936615 107.048744 5751.848633 107.062622 179.846024 115.054054 3322.43335 116.047897 471.768616 117.056641 2792.889648 117.069328 4062.218506 118.040497 569.593445 118.065132 8472.913086 118.07972 217.958237 119.049232 1806.716187 119.061661 215.508652 119.085365 683.593323 120.044144 1728.926392 120.080589 21174.800781 121.055382 308.441986 121.064484 9414.869141 122.059715 2042.079712 123.044281 484.450317 124.049782 306.043243 127.054466 1504.802246 128.049347 792.735291 129.069412 2014.437012 130.064896 14509.117188 130.078598 213.200882 131.04892 13704.800781 131.062531 551.299438 132.044342 17461.318359 132.055496 1364.799927 133.064529 2285.464355 134.060181 2241.664062 135.044189 1536.790283 135.059525 183.361679 135.080353 603.607666 136.052231 1851.166626 138.066956 832.586487 143.050323 967.409363 143.072525 1583.164429 144.043579 226.850342 144.080444 12116.269531 145.051392 1029.467163 145.06543 1362.164795 146.059799 6057.141602 146.07222 4726.072754 146.096115 4111.077148 147.043411 294.126282 147.090729 843.390503 148.050827 843.670166 148.075714 144993.109375 148.090485 2523.230469 149.059448 4303.178711 150.09201 237.830444 151.075012 18064.322266 151.088135 279.958893 155.060028 294.589966 156.079941 2274.465088 157.076263 261.518463 158.060181 761.569031 158.072189 2363.951904 159.043533 830.839844 159.079803 796.962341 159.090332 619.394592 160.075165 14120.612305 160.089218 514.641296 161.058853 248.580017 162.054291 774.125854 162.068039 956.042542 162.091919 1918.665649 164.082962 4280.638184 165.090958 11308.924805 171.092087 247.641174 172.075592 8925.704102 172.091507 303.744873 173.067383 306.881927 173.1073 353.779388 174.067749 2872.874756 174.082901 208.486755 174.091324 23768.699219 175.086685 1555.295532 176.070358 1881.900269 176.106598 951.782471 177.091064 3630.219971 178.085617 878.185059 179.107712 493.871552 186.090561 449.502594 187.086273 1234.863525 187.097046 329.532501 188.10733 365.259827 189.077057 803.24823 189.090729 5247.644531 189.105255 354.965302 191.086441 322.177795 191.106339 1187.76062 191.118179 191.518188 200.106384 237.8936 201.102554 2751.345703 201.114914 723.327087 203.09436 821.565002 204.101578 4682.619141 206.117645 9158.962891 216.102554 201.177338 217.108154 499.92984 218.118164 1939.31604 231.113708 192.429932 232.132767 2058.371338 247.143799 765.814758 266.118683 185.157867 267.102081 1061.555908 284.130524 654.344849 294.112488 389.144043 310.143799 3593.471924 311.177582 204.060989 323.139069 183.080887 335.175751 729.360413 337.153778 869.962402 353.18573 19218.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016268981 PEPMASS=414.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SKL-NP [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(N2CCN(C(=O)CC(OC(N)=O)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C22H27N3O5/c1-28-18-9-8-17(14-20(18)29-2)24-10-12-25(13-11-24)21(26)15-19(30-22(23)27)16-6-4-3-5-7-16/h3-9,14,19H,10-13,15H2,1-2H3,(H2,23,27) INCHIAUX=HMSSTVIZRKGLHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268981 SCANS=5084 42.033913 266.923676 44.049816 85.824745 56.049549 2761.168945 56.056992 20.119909 58.065041 171.756897 68.049377 330.102875 70.029045 254.243912 70.065514 103.081406 72.043549 131.62146 75.444733 31.891014 77.038521 328.24472 79.053574 450.832764 83.060089 2181.760742 84.043983 99.723747 84.068703 44.084927 84.270622 12.623792 91.054169 1453.072754 91.061226 74.683838 93.168472 37.418812 94.042374 70.055374 95.048859 135.602829 96.043098 108.461685 103.053932 5246.14209 103.062218 82.798561 103.071632 63.252285 104.049988 37.065411 105.069626 5320.251465 105.078384 69.870247 107.048668 206.393448 109.06398 60.686646 110.067665 27.200237 111.055176 811.335754 111.06514 52.026478 118.066612 91.308662 119.051117 47.627033 119.06945 39.366261 120.043686 134.67894 122.034996 186.151291 122.059486 130.199738 124.050972 164.344086 130.06723 105.432381 131.039658 35.133396 131.048767 8942.213867 131.059586 40.39539 131.070435 131.795105 132.040634 34.132664 132.044815 197.791779 134.060059 220.439667 134.067627 45.437782 136.075562 517.745422 137.059982 196.396774 138.052963 22.521479 138.067734 529.876465 146.058975 168.91304 146.095383 37.949993 147.067429 1406.302368 147.07338 37.658524 148.038544 141.970276 149.077621 19.429892 149.084351 483.547058 150.053024 243.347763 151.074829 433.183563 154.085739 62.67131 160.076309 256.601288 161.072067 88.875496 162.05513 82.379982 162.066742 64.486656 162.079025 162.205048 162.091232 20630.714844 162.10321 174.32019 162.109131 51.143566 162.767151 12.010818 163.049057 36.403038 163.062073 189.483505 163.084915 59.592693 164.047943 45.326649 164.070892 4088.006836 164.081512 71.449097 164.162003 14.046588 165.081863 29.745043 166.069992 40.431236 166.076523 87.88308 166.086075 6796.397949 166.11409 53.304153 167.132187 12.241587 173.083405 146.418991 174.055786 32.668449 174.0923 148.946457 175.085587 132.000549 176.069763 301.456512 178.086548 1021.801819 179.093979 4668.296875 179.111923 15.85718 180.089432 17.647509 180.095459 239.364853 180.110001 49.762096 189.080292 97.514496 189.101273 91.578506 190.085831 294.202423 190.110092 1163.787231 191.09761 49.741474 191.108215 33.093052 192.102097 806.979492 193.099258 86.387711 200.1073 45.600868 204.100998 425.05661 206.118698 124.383369 217.097961 42.022934 218.093521 33.984631 218.104965 6847.62793 218.119888 26.626944 218.125305 68.433304 219.08017 73.525879 219.087448 25.864401 220.120651 2636.080078 220.139023 77.75679 221.084259 28.812479 221.113831 47.326122 221.128403 11838.175781 221.151749 25.634457 222.140915 37.438942 223.133392 91.314568 223.164459 24.391283 234.092346 32.484283 234.100479 282.465027 247.10524 40.03685 249.123581 10307.250977 249.147491 55.569893 250.115601 24.872747 251.122559 26.309355 262.13269 217.039352 310.142303 108.849152 310.168274 106.849922 322.166321 73.202339 337.155426 117.758804 353.186188 1247.47644 354.177185 42.175716 END IONS BEGIN IONS TITLE=CCMSLIB00016268982 PEPMASS=436.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SKL-NP [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(N2CCN(C(=O)CC(OC(N)=O)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C22H27N3O5/c1-28-18-9-8-17(14-20(18)29-2)24-10-12-25(13-11-24)21(26)15-19(30-22(23)27)16-6-4-3-5-7-16/h3-9,14,19H,10-13,15H2,1-2H3,(H2,23,27) INCHIAUX=HMSSTVIZRKGLHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268982 SCANS=5085 56.049931 155.647018 79.021645 25.251703 83.060204 58.297089 84.044464 42.295956 105.068779 27.198601 109.065773 48.312862 131.049835 137.956284 147.069046 31.027269 149.083115 35.638824 162.090973 600.368408 164.069794 122.685898 166.087067 158.591644 174.088318 16.859539 178.087708 17.685946 179.093857 252.913071 190.085907 29.006454 218.105179 262.128113 220.122238 36.221951 221.129471 139.287384 234.10199 34.475124 249.123917 550.308044 345.124603 16.85091 353.188416 125.655106 375.165009 368.098724 375.171448 62.022812 436.187714 86.102386 END IONS BEGIN IONS TITLE=CCMSLIB00016268983 PEPMASS=377.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indiplon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 INCHI=InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3 INCHIAUX=CBIAWPMZSFFRGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268983 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268983 SCANS=5086 43.017727 119.929733 56.04908 467.016785 79.055405 72.801399 93.007843 54.051617 106.064644 58.501968 107.072128 226.276001 107.088242 75.626518 110.991165 201.843262 115.054855 196.228012 118.067459 85.780678 128.049759 107.886497 131.048645 70.141945 133.064438 61.517216 142.065735 171.364731 144.080261 165.866959 155.060379 95.953178 157.075897 24.011896 168.070007 83.316505 169.078247 180.421631 179.05899 100.964935 181.070618 59.189068 192.055908 80.015312 194.064651 35.900169 196.086884 324.091888 206.072479 62.472122 208.07283 539.304016 222.09053 56.166878 223.075134 51.404144 223.09761 248.130493 238.060989 2732.319824 239.057327 157.267426 239.28299 25.531267 249.077927 426.238037 256.074585 167.649689 263.057159 68.810059 264.09726 57.313274 265.100372 26.431084 265.108612 396.719482 283.118439 215.768539 293.078217 44.594799 293.102966 31931.289062 293.124695 105.208336 294.095459 31.651003 295.103912 94.876205 295.848816 14.392582 311.113983 1797.922852 312.124084 101.074585 END IONS BEGIN IONS TITLE=CCMSLIB00016268984 PEPMASS=255.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CI-930 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(=O)NN=C1c1ccc(-n2ccnc2)cc1 INCHI=InChI=1S/C14H14N4O/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-7,9-10H,8H2,1H3,(H,16,19) INCHIAUX=AEZZPAQOEUQNBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268984 SCANS=5087 41.0396 154.028549 42.034187 435.1409 56.049725 144.779114 63.023148 127.567245 65.038208 105.764465 68.049149 151.00412 69.045189 540.235535 77.038208 269.389557 80.01284 166.279495 83.060165 105.105934 83.277191 56.115707 89.037804 543.760315 90.033043 198.668289 90.046066 628.551147 93.044601 114.625092 102.043831 116.288506 103.054459 87.004883 104.050079 179.606323 106.05352 109.235535 106.065689 49.298275 111.055885 354.55896 114.047073 233.769318 115.053955 2791.2854 116.049156 5159.596191 116.062729 432.543304 117.070015 238.553345 120.044838 70.004883 128.048477 356.777954 128.062073 838.245911 128.073273 47.648758 129.044983 620.003052 129.056992 397.280243 129.069687 2300.499023 130.064499 849.171509 132.068497 515.601257 142.052399 636.996643 142.064774 889.926636 143.060638 2342.874268 143.070801 421.632141 144.055161 430.884949 144.067886 12000.731445 144.080551 456.554108 154.065323 700.041321 155.062805 125.938019 156.08139 266.225006 157.063675 83.144249 158.068817 190.246063 158.084366 461.124634 166.065247 357.643921 168.068802 117.361008 169.040955 150.225769 169.075775 8758.524414 169.09021 150.371521 170.058228 443.568756 170.070892 11477.639648 170.098816 52.817432 171.089279 428.391083 181.073547 32.427876 182.082687 1627.953491 183.067429 230.552582 183.091187 4945.007324 185.070633 249.005646 185.108307 181.950653 186.063583 75.817429 195.055405 161.154022 196.08931 143.788879 197.09375 74.101051 197.107559 697.794678 199.124573 123.312164 210.077438 88.620209 211.085831 268.328766 211.096939 3723.839111 212.118256 496.025177 225.103241 257.273865 227.128311 219.360245 237.11409 122.832085 238.09613 659.003662 239.092651 27520.039062 239.10228 406.764618 239.113632 34.80278 239.926529 35.759579 240.053177 73.211876 240.116333 79.052971 255.093857 107.485725 255.103897 101.341476 255.123627 41410.609375 255.142624 212.653641 257.23053 10.951916 END IONS BEGIN IONS TITLE=CCMSLIB00016268985 PEPMASS=399.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163072 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2 INCHI=InChI=1S/C19H26N8O2/c1-5-26(4)19-23-14-15(17(20)28)25-27(9-10-29-6-2)16(14)18(24-19)22-13-11-12(3)7-8-21-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,20,28)(H,21,22,23,24) INCHIAUX=JWGCHGDPSRNTCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268985 SCANS=5088 43.018078 129.104187 45.03413 3255.880859 45.041946 53.091789 57.04509 212.970978 58.029667 63.701805 58.065834 328.290039 59.050018 157.685791 65.038429 723.379395 66.033356 37.410103 70.06459 75.03965 73.065254 413.437958 80.050095 39.08807 82.028595 121.387917 84.068947 48.360065 85.075554 318.863678 92.049431 4170.358887 93.008255 45.953144 93.046242 115.125595 93.067139 45.153912 94.040031 104.497261 94.065002 280.409454 103.028175 57.014072 106.065445 88.445091 107.073097 106.069656 108.053902 42.883701 108.06778 167.106232 109.07579 544.200439 110.059593 834.03772 117.042175 32.36644 118.039551 123.000717 119.059715 847.934753 120.081169 49.30518 121.076683 124.566399 122.071808 133.490814 131.073456 76.589149 132.0672 211.39444 133.084854 86.801651 134.058655 52.287556 134.071228 432.925446 135.066895 117.521828 135.090469 41.221344 136.074661 187.551926 143.061005 204.528763 146.071854 204.450058 148.065491 68.870415 148.085648 238.303726 149.069427 42.229294 157.063248 73.559914 158.084824 52.363121 162.087418 42.927307 165.115082 43.961617 170.071274 431.470856 172.058365 41.334396 172.089066 55.573357 175.071304 75.390961 175.096603 44.356384 185.081192 28.609367 186.08873 510.885101 187.071762 223.875427 187.09848 573.106506 196.060974 41.706047 197.082291 150.844528 197.095139 53.888275 198.065445 454.173248 198.080124 129.133133 199.091843 52.457138 200.08287 61.961754 200.104172 87.316681 201.091232 36.188751 201.099884 53.646549 203.105698 65.62793 215.102676 37.677521 215.128799 1022.212341 223.097305 34.47831 224.08226 117.679665 224.092987 104.905128 239.102905 60.560722 239.117752 118.561638 240.124146 47.028797 248.147339 44.179794 251.092697 61.860882 251.102234 70.392006 252.11293 40.335629 253.118408 127.24588 254.11676 39.360687 254.140213 47.450768 255.134644 367.231293 266.162781 110.332504 267.135345 458.521576 267.140228 37.493076 269.151428 73.442879 278.110779 33.00581 279.113739 79.571205 279.121887 691.754639 280.158386 29.247101 281.127625 58.070847 281.154327 159.54776 295.153015 58.658382 296.162323 124.036995 308.161865 1686.307251 309.154327 63.700329 310.140778 4325.915039 310.182495 66.043442 311.135498 132.714767 324.119904 33.186996 327.164734 41.221241 328.15274 179.114243 336.143127 116.126541 336.15686 8481.126953 336.170319 111.81118 336.180145 118.693535 338.131683 121.67627 338.140442 33.104362 338.174377 219.01683 354.167542 1602.158081 354.204254 84.732124 355.15979 100.789131 355.206451 47.617821 381.217072 73.538727 382.198486 31257.878906 382.221741 269.296936 383.17749 87.417839 383.181793 57.750576 399.224701 4404.3125 400.208313 4940.168945 END IONS BEGIN IONS TITLE=CCMSLIB00016268986 PEPMASS=302.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Deramciclane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C INCHI=InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3 INCHIAUX=QOBGWWQAMAPULA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268986 SCANS=5089 43.056686 67.232109 55.054878 73.364006 67.053864 121.651871 69.070015 260.834015 77.039284 117.258827 79.055359 275.420502 81.069725 115.568382 83.086517 74.166367 91.054443 2794.020752 91.060791 63.636742 95.086632 345.46701 105.069588 660.606323 109.100952 1240.601562 115.054138 312.563293 117.071426 137.474594 119.084427 53.157124 121.099045 89.429596 127.053696 32.365906 128.062424 838.42218 129.069763 2106.377441 141.068054 82.831383 142.077194 806.815186 155.08255 67.639236 157.101044 3753.856689 171.118256 90.029442 213.163315 410.07312 END IONS BEGIN IONS TITLE=CCMSLIB00016268987 PEPMASS=255.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benvitimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(O)cc(C=Cc2ccccc2)cc1O INCHI=InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3 INCHIAUX=ZISJNXNHJRQYJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268987 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268987 SCANS=5090 41.038052 120.690926 43.054493 222.344055 65.038872 76.645943 67.053528 136.602921 68.997452 110.006744 77.038956 272.756165 79.054901 93.816139 91.054588 625.310059 93.033951 94.051239 102.045097 86.629669 103.053383 236.428513 107.049515 738.028442 115.054123 98.448799 121.027992 60.392216 129.072342 57.356094 135.043915 331.358582 152.062241 349.570282 165.069901 100.651215 166.077637 160.884689 176.060455 172.904877 195.080383 139.437256 213.089752 299.22641 END IONS BEGIN IONS TITLE=CCMSLIB00016268988 PEPMASS=271.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dapsone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 INCHIAUX=MQJKPEGWNLWLTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268988 SCANS=5091 69.508286 11.0 93.056 13.0 913.55304 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016268989 PEPMASS=335.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfaproxyline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19) INCHIAUX=FBFBRAFXKGRRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268989 SCANS=5092 39.023121 162.525009 65.038925 7469.243164 65.047112 105.201538 77.03788 124.28862 80.049568 1232.344971 92.039482 30.184504 92.0495 15994.881836 92.057198 225.784042 92.06221 13.780375 92.898499 19.464897 93.033234 3418.094727 95.048714 315.001251 107.059433 295.180511 108.04438 10563.600586 108.053131 109.458672 110.060371 253.274811 111.04377 344.227325 120.044449 487.989349 121.028023 20869.037109 121.040375 1128.033325 121.842384 19.042839 138.055344 742.435181 156.011078 3234.45752 156.022095 40.70702 158.008423 14.40366 163.074722 1443.813721 180.104126 467.543762 END IONS BEGIN IONS TITLE=CCMSLIB00016268990 PEPMASS=440.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pivmecillinam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3 INCHIAUX=NPGNOVNWUSPMDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268990 SCANS=5093 38.018406 54.567879 42.036732 114.739136 43.054424 61.099735 44.050255 81.955498 44.054676 115.243889 45.045368 280.916138 46.99551 47.947361 53.039391 89.86319 55.054661 2116.015137 56.050049 653.283203 57.006756 45.567463 57.045082 3000.199951 57.056137 26.254805 57.070316 2764.253418 58.065849 829.45752 59.06015 24.879852 67.054283 711.707642 68.049881 232.240448 69.045135 1476.625 69.069603 336.614746 69.075089 41.32016 70.065056 419.367065 71.060562 242.725845 75.026428 436.852509 77.038536 55.588936 79.054405 185.532532 79.060715 50.879803 80.049614 1141.743896 80.059204 37.894905 81.045013 751.388672 81.057953 49.222565 81.070396 490.674042 82.065712 304.441315 83.060486 525.4198 83.085678 1039.511475 84.080788 1288.303711 85.039749 960.403687 85.07579 1429.120728 85.082954 31.918375 86.005692 50.064518 87.025993 34.656811 93.070419 229.552811 94.065109 604.181091 95.060745 115.172516 95.073441 44.790897 95.085648 806.658936 96.05677 323.368011 96.068123 40.78698 96.080231 965.888916 97.04052 45.050259 97.076126 106.327515 98.096031 1615.873779 100.112267 1911.434326 100.12394 69.183372 105.070137 138.248566 106.06633 37.417637 107.070236 72.633148 107.073639 35.863876 108.05677 37.331631 108.081436 109.473877 109.076248 80.544548 110.071068 191.232574 110.096359 2425.467041 111.091759 988.569946 112.111885 606.946533 113.029091 97.779388 120.066826 126.051559 120.078781 47.243702 122.096413 1552.110474 122.105453 77.48494 123.089081 36.03228 124.09227 32.426697 126.039291 112.527199 127.123062 1802.426636 127.13269 113.291039 128.048843 109.277031 128.053802 445.579468 128.106903 199.716034 136.085495 169.556442 137.107513 250.212921 139.069382 41.172367 139.122879 10953.779297 139.13205 184.910446 139.141815 36.703899 140.508194 30.348507 149.107132 100.760719 150.102448 133.985168 151.124252 122.155655 153.048782 104.453552 161.10759 212.108704 166.132889 257.194183 167.104095 62.961658 167.117996 39752.394531 167.12793 64.359207 167.216003 24.668814 167.322784 23.197523 167.860214 22.620707 167.939026 32.500687 168.11084 129.361343 168.229111 25.451487 169.115997 45.885769 169.83017 25.796577 172.042267 76.60569 173.045837 29.97917 178.133881 3962.906494 180.151917 139.298569 183.095306 67.048454 192.149689 27.355314 199.052399 210.994476 206.128983 2454.741943 211.179062 121.00518 224.139053 139.543701 252.152634 1034.863892 252.17424 39.878258 255.11644 564.34668 280.147614 789.834167 296.143463 135.780426 297.14801 108.473488 298.158264 505.627716 308.143646 321.649719 308.198792 274.414978 326.15329 197.088516 338.205963 919.688171 338.214478 65.603432 382.215454 1256.345703 410.20929 1853.949707 412.20578 136.697815 412.226929 1117.382935 440.221497 3705.863525 442.212341 48.494202 END IONS BEGIN IONS TITLE=CCMSLIB00016268991 PEPMASS=288.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abunidazole [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1 INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3 INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268991 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268991 SCANS=5094 91.053398 86.5756 115.055244 62.382771 141.069946 124.244293 END IONS BEGIN IONS TITLE=CCMSLIB00016268992 PEPMASS=306.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abunidazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1 INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3 INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268992 SCANS=5095 41.039246 416.965179 42.035252 72.028793 53.04018 36.186775 54.03373 53.621162 55.041729 186.807053 57.070126 2267.108643 77.038292 192.551239 81.044136 311.584381 82.038673 43.781319 82.052979 1145.875732 90.045982 115.569763 91.054329 1669.835693 91.061401 61.745453 95.048286 182.040085 98.046661 44.136902 103.052711 133.658173 105.068924 157.145813 110.047409 59.640408 114.030045 121.552849 115.053444 396.843933 116.050865 111.852272 117.076355 56.260147 118.040398 166.415604 118.066132 207.114517 119.047722 357.811737 119.057144 51.780529 119.08445 429.887848 123.043785 172.317032 128.044861 629.037231 129.069992 840.833679 130.050964 39.701805 130.06456 181.846329 131.049149 1791.848389 131.085464 3693.772461 131.992065 27.975437 133.052307 592.225708 141.051254 70.39843 141.070206 67.542252 143.073074 64.230621 144.040161 135.300385 144.044601 255.64592 145.064255 131.342392 145.103134 54.881035 146.06015 319.568695 146.07164 63.913162 146.096527 129.574142 147.04454 201.352936 147.054932 309.383392 147.080185 724.904907 148.094376 59.677006 154.065353 63.365791 156.041397 101.584358 157.074768 191.342072 158.055054 36.941887 158.061386 333.143433 158.067047 47.748268 158.09581 140.942078 159.080246 3241.00415 160.090714 108.80761 160.112961 61.000256 163.112335 88.562721 169.075897 38.230179 170.059494 53.495403 171.055634 131.935104 171.065979 92.100281 173.083282 92.10173 174.075287 68.700417 174.092834 37.373947 174.103836 772.32019 174.114777 50.22662 175.078217 393.621399 175.860825 13.071985 179.106659 514.797913 184.063507 144.273376 184.077042 112.494888 185.071045 1055.221069 185.083481 251.678452 186.078644 1871.844727 186.091736 1109.300537 186.103165 60.820381 187.074326 69.764046 187.089996 51.232342 198.068176 86.70359 199.086487 201.904449 199.122696 106.990356 200.086899 65.729813 200.093857 285.818054 200.107605 1300.855103 201.108505 98.059479 202.071274 165.500229 202.081635 56.623135 204.0746 123.780319 209.111801 45.726692 212.09494 240.415665 214.060471 86.813431 214.125793 64.992126 215.069031 440.080292 216.138184 52.593704 224.133041 26.771112 225.104019 67.074661 226.111084 201.247375 227.117859 1551.886597 231.062759 1056.589233 231.068405 73.237122 232.06076 60.122833 232.071838 7498.837402 232.107941 32.021633 233.095535 42.813461 234.226654 17.126522 241.135986 138.359283 242.135361 77.531151 242.139954 564.493408 243.11174 323.608124 245.082611 38.575111 245.115662 222.16684 246.086761 236.676636 254.125931 83.641693 256.107849 485.930817 258.0896 45.612476 260.140778 109.030746 270.122925 155.294678 271.131348 378.533325 272.09848 34.492039 273.110535 4650.227539 273.126221 33.414444 274.118347 68.936836 288.124023 194.729401 288.134399 8215.614258 288.155853 88.587608 END IONS BEGIN IONS TITLE=CCMSLIB00016268993 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=127378-46-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1cc(C=C2SC(=O)NC2=O)cc(C(C)(C)C)c1O INCHI=InChI=1S/C18H23NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-9,20H,1-6H3,(H,19,21,22) INCHIAUX=VMWQYEAAXYPFCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268993 SCANS=5096 41.039192 69.270035 69.03389 270.89975 230.097244 77.505157 248.108002 114.565697 260.107239 223.06369 288.137451 934.899658 289.135498 45.190548 316.134003 451.087097 END IONS BEGIN IONS TITLE=CCMSLIB00016268994 PEPMASS=345.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="XK-469 free acid, (R)- [CCS=185.961]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22) INCHIAUX=NUQZXROIVGBRGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268994 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268994 SCANS=5097 43.018703 121.105461 63.023293 94.580376 64.031799 206.024078 65.038643 1827.227051 77.039009 286.138153 90.034729 118.837929 91.054146 1237.10437 92.026207 391.545929 93.032494 404.304047 95.011627 120.87043 99.000732 72.057426 100.018806 135.517303 109.027855 83.515892 119.048462 376.639496 121.029373 315.374878 121.068169 72.259468 123.995865 117.131279 126.009628 146.303513 137.00238 659.166565 137.010513 81.837555 138.999466 65.086182 152.013123 156.132889 154.004745 203.194321 154.065308 83.42057 163.005051 1710.673462 164.00206 126.793846 180.00975 269.834503 181.078278 115.297295 192.067535 227.981445 207.094009 153.437119 215.039261 184.588715 221.066666 79.691307 237.067719 126.205803 243.033295 73.641159 243.067352 561.841003 244.040726 1864.73645 253.054718 161.555832 255.030731 961.299194 257.029785 98.810204 257.048065 257.330566 269.048492 100.327904 271.027069 378.780548 271.062744 1000.923157 272.033447 1262.357178 273.031311 83.054253 273.040802 2082.406494 275.041809 213.350983 284.033112 199.822632 299.059082 3043.292725 299.078796 45.397888 347.059814 93.687553 END IONS BEGIN IONS TITLE=CCMSLIB00016268995 PEPMASS=539.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=D-0870 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(Cn1cncn1)(Cn1cnc(C=Cc2ccc(OCC(F)(F)C(F)F)cc2)n1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-13-33-35)11-36-15-32-21(34-36)8-3-16-1-5-18(6-2-16)38-12-24(29,30)22(27)28/h1-9,13-15,22,37H,10-12H2 INCHIAUX=FZEJTXCSLUORDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268995 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268995 SCANS=5098 55.01815 886.952881 55.029778 275.19751 70.040062 4757.23291 70.050323 114.110855 82.03997 372.591858 84.055305 337.747253 91.054962 486.159424 101.038559 1651.516113 109.04631 83.647583 115.034706 109.52597 115.041794 66.237709 115.055191 441.670685 116.050064 243.564651 119.029388 150.199158 120.042564 73.517242 121.044937 9337.304688 121.053619 90.356567 127.035301 11447.334961 127.044662 90.920258 127.05088 31.604395 128.048233 266.872192 129.87175 57.086533 130.06456 177.724197 132.067688 453.689056 136.053619 62.303772 139.035309 13848.124023 140.027374 47.896992 141.014481 1271.331909 141.051224 8677.415039 141.072174 74.640808 145.042755 204.154694 145.05191 580.088928 145.059418 117.2864 145.075119 125.240715 147.034714 547.699158 149.038986 631.893311 151.035629 6157.840332 157.052383 78.71067 158.071976 1107.892944 160.062973 364.525665 163.055374 81.367233 164.042694 127.49308 166.046677 596.773254 168.041367 73.47242 168.062622 658.440247 169.046082 25426.337891 169.055588 98.650291 169.994858 15.919138 170.020004 37.397854 170.070236 1576.751221 170.106018 19.063986 170.639618 12.306313 172.08815 252.435501 173.049652 469.692413 173.065735 91.144646 177.045349 295.696289 181.058243 494.606903 186.06633 1970.762817 187.057266 116.68679 187.073883 2119.154785 193.057663 408.753479 194.041565 88.837357 200.0513 159.582596 200.062119 1184.807129 220.0681 22159.808594 220.080826 143.898956 220.207184 11.279232 221.054779 89.06543 221.060867 401.708527 221.497177 20.61268 224.0625 28.604601 238.006454 61.448238 238.079071 28518.78125 239.224274 58.234924 245.060577 1025.922974 259.065369 74.057121 260.070465 776.643555 272.070404 365.564484 275.07901 47.222198 282.095428 74.521469 287.080261 890.84668 294.075012 61.502228 300.090851 39.716839 302.091339 25007.167969 303.111359 56.997055 314.093475 188.832855 316.107544 148.832352 355.113434 368.069763 425.108246 1463.413208 452.120636 14180.412109 452.151947 19.507874 453.746368 42.315788 454.622803 36.532356 456.116608 381.128143 470.130035 19892.951172 470.156128 144.88092 472.125427 118.37059 472.500702 33.603115 472.538788 21.175163 472.89679 18.119987 473.241058 13.216589 521.152344 1017.367065 539.16272 6293.738281 539.196655 250.623444 END IONS BEGIN IONS TITLE=CCMSLIB00016268996 PEPMASS=518.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NRC-AN-019 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36) INCHIAUX=LCPGCGAJBOWMIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268996 SCANS=5099 77.038437 219.927963 79.041611 93.502022 79.054482 189.852615 89.038834 88.744568 92.048607 66.445999 94.06604 85.408432 104.048775 1054.509399 106.064476 927.291504 107.051033 137.884766 107.058289 117.479057 121.076042 1814.868896 122.059685 229.058182 123.068169 89.607361 129.045349 315.251434 130.051208 159.619705 130.066101 191.232162 131.060547 1020.369629 132.179016 16.804001 142.052063 176.60643 144.069336 81.93866 146.073761 215.935074 147.076782 86.133018 156.056381 806.880066 163.016068 23.225002 173.083099 301.912292 173.094788 676.336243 174.065369 240.506012 213.012756 1357.922974 219.091904 64.876244 237.1259 68.735672 241.008331 14887.612305 241.028687 21.404848 241.043991 30.634623 245.094879 135.000092 259.096954 1676.47583 260.105103 3463.627686 260.115112 14.502232 261.113159 4897.719238 262.119598 17.924328 276.122894 920.248718 277.13266 3821.046631 279.127441 160.99411 280.125824 54.137989 345.081207 932.769531 457.108612 88.381958 458.122284 1128.524048 478.124084 86.055542 478.128845 107.36129 498.136444 4969.189453 500.130005 12672.313477 500.153229 263.6922 517.866943 33.978752 518.079895 77.120407 518.11438 41.298565 518.141785 69181.148438 518.167542 1551.051758 518.290466 79.815544 519.098022 83.095154 519.319763 28.87405 519.340576 24.133215 519.818176 43.099072 520.152832 19.948685 520.17334 108.136948 520.189636 28.6026 521.055908 31.457956 521.271362 41.566631 521.649597 11.284195 522.897644 10.534162 END IONS BEGIN IONS TITLE=CCMSLIB00016268998 PEPMASS=474.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OSIP-486823 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC INCHI=InChI=1S/C29H28FNO4/c1-18-23(12-20-13-26(33-2)29(35-4)27(14-20)34-3)22-11-10-21(30)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19/h5-15H,16-17H2,1-4H3,(H,31,32) INCHIAUX=KATLSKIJHJJAEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268998 SCANS=5101 65.038605 651.755493 75.044899 123.448715 79.055588 105.843163 91.040413 114.83316 91.054359 53559.1875 91.065338 605.556335 95.048256 72.049011 103.054672 91.023392 105.055466 117.518433 105.068336 224.437347 106.065231 601.813782 108.080742 556.491699 109.043655 158.406494 117.070015 75.002853 121.06646 192.435608 122.074051 68.863625 123.044266 70.030594 123.059456 69.020439 125.058937 63.224022 127.054047 85.243813 133.045853 61.647213 136.051285 388.483521 146.055328 118.752861 147.060089 202.208282 148.051498 606.909668 148.06279 107.160034 151.039459 112.516014 151.076523 148.38681 153.053284 64.15712 153.070618 303.822479 154.063049 117.440697 159.060913 225.522568 161.076141 152.083847 165.056625 59.788177 165.088104 86.480095 166.061554 542.835449 168.079315 104.165466 171.057831 54.223915 172.06723 137.851105 173.075867 1218.713257 181.085495 4501.354492 187.089294 156.041702 191.070816 150.070312 195.1035 128.390869 196.102432 86.384468 197.077515 80.794151 197.095947 83.410149 199.056274 377.934204 205.084579 289.226868 205.093491 104.026291 209.074844 68.128334 217.085571 90.94323 221.076187 140.381104 223.090332 84.63517 232.110397 200.94519 234.081924 78.403381 235.091721 123.773888 237.069931 104.696136 238.077606 57.671326 238.094376 129.901672 246.085251 52.5009 247.090881 282.76004 249.072937 113.31778 250.080399 116.471313 251.080353 62.458218 251.086029 121.069427 252.092133 63.625187 252.122223 68.301796 262.079468 106.696854 263.085907 394.036926 265.101746 623.603149 266.070831 53.980865 267.082214 247.69606 271.134125 79.562546 276.09433 285.124695 277.065186 90.390121 277.120483 58.989716 278.075623 236.424271 278.105988 279.045654 279.081818 849.257202 279.115326 480.348022 283.112732 92.355072 287.108002 93.026115 292.088928 513.988342 293.096191 1684.00708 294.105255 9538.731445 295.075684 349.293152 296.122375 179.095108 297.129913 87.737793 306.104553 166.001617 306.123627 64.761017 307.111847 1025.187012 308.0849 193.143677 308.109406 413.066376 308.121094 7897.342285 308.140839 65.260918 309.092682 857.462891 310.099731 1350.372803 310.1362 3644.902344 311.128998 71.780296 312.119171 190.518494 320.079865 69.7024 321.085541 64.808525 323.108002 1858.031982 324.129944 152.193924 324.137939 89.888023 325.123566 11327.211914 325.137695 219.93161 325.147339 48.043877 326.151184 64.850121 335.109436 121.920944 336.116699 408.878693 338.09317 51.456112 338.133118 132.133942 339.139526 4024.233887 341.114227 69.792397 341.123566 46.843666 341.154724 4775.439941 352.108124 489.887451 365.147491 56.061447 367.13269 2762.06543 383.152283 594.079468 398.169678 123.12336 399.16095 55.410011 399.17807 55.945488 400.147247 149.211105 415.168854 304.669037 END IONS BEGIN IONS TITLE=CCMSLIB00016268999 PEPMASS=377.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ro-44-3888 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1 INCHI=InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24) INCHIAUX=BHOGTSLQMNCJHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016268999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016268999 SCANS=5102 55.05447 829.763794 56.04961 1314.148193 82.064705 245.171631 84.080475 6800.937988 84.087585 264.777863 102.033882 933.577148 103.041893 209.45166 118.064728 276.430603 119.06012 5119.655762 130.027786 1678.814331 145.075699 3223.081787 147.055176 27418.558594 148.049957 225.353439 160.097153 5728.84668 162.101761 931.07135 164.082825 113.418877 173.070786 2034.532349 190.09787 30169.574219 190.117279 105.55999 191.109055 206.662476 218.092773 4561.044434 377.18335 564.216492 END IONS BEGIN IONS TITLE=CCMSLIB00016269000 PEPMASS=286.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=INTRIPTYLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc12 INCHI=InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3 INCHIAUX=OKCODFSHDQKCQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269000 SCANS=5103 35.950729 81.0 115.053352 93.0 117.070236 73.0 141.072189 96.0 202.038712 11.0 214.078369 84.0 215.087952 206.0 226.076508 1475.866211 226.837692 11.0 227.434189 103.0 239.084702 1061.667603 240.041748 30.0 240.716278 42.0 241.089249 158.0 241.101593 5298.84375 241.264862 24.0 241.464951 12.0 241.860474 24.0 242.542435 25.0 243.232697 32.0 243.414001 26.0 243.575745 61.0 244.044159 24.0 244.063782 25.0 380.382629 115.0 719.375854 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269001 PEPMASS=451.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rosonabant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NN1CCCCC1)C1=NN(c2c(Cl)cc(Cl)cc2)C(c2ccc(Cl)cc2)C1 INCHI=InChI=1S/C21H21Cl3N4O/c22-15-6-4-14(5-7-15)20-13-18(21(29)26-27-10-2-1-3-11-27)25-28(20)19-9-8-16(23)12-17(19)24/h4-9,12,20H,1-3,10-11,13H2,(H,26,29) INCHIAUX=WMMMJGKFKKBRQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269001 SCANS=5104 41.038376 149.450378 42.033863 1341.985352 54.03373 643.087158 55.041824 409.417603 55.054462 2761.700928 56.049423 1852.655518 57.044102 238.922562 67.054924 163.373123 67.060913 112.857193 69.007347 243.329544 69.056915 122.780296 69.069786 1290.967285 70.06485 850.680359 82.065483 1205.722778 84.072861 123.989014 84.080513 16147.334961 84.092224 113.219879 85.102089 113.385025 86.096153 6424.42334 95.022888 114.263824 98.999443 1382.057129 99.091553 4393.286621 100.088936 156.373306 101.106651 220.714752 102.046043 115.626328 104.048882 147.527283 108.983536 722.828003 110.999893 697.44989 115.054474 566.55896 117.068848 387.81308 123.000351 126.032951 123.994843 5022.299805 125.015694 614.747192 125.070427 352.504944 125.991707 860.371826 127.08699 2128.27417 128.002274 901.32843 128.049728 524.581482 130.066238 144.296417 132.960144 21389.09375 134.95752 4648.875488 134.969666 168.032959 136.007736 208.088242 137.014603 932.427124 138.008423 720.767761 140.007858 335.669891 140.026627 698.439819 143.049881 985.731567 144.960449 3604.071777 146.957413 1123.909058 149.015884 226.252289 150.009827 435.339996 151.017609 347.01062 151.031067 963.482056 151.087753 178.604721 152.04097 163.626144 153.103348 113.967049 154.022507 182.725555 154.041275 164.812897 158.963669 7181.296875 159.949112 138.878708 159.957504 196.944717 159.971649 130979.578125 159.986633 1679.919067 160.338791 110.011169 160.961365 1454.920654 161.968369 28874.064453 161.981491 632.388306 162.009857 724.504272 164.00972 270.898438 164.02655 1847.132324 165.011642 163.549789 165.021759 279.789246 171.971268 437.045319 172.966797 7052.953125 172.984726 204.97821 174.963806 2150.739014 179.023605 151.098679 179.038239 335.57251 180.023132 145.274994 180.113052 294.505493 183.97345 157.531372 185.986481 187.373672 186.983353 918.989746 188.979233 231.472534 190.005173 4982.380371 192.002838 755.032715 193.028412 166.834854 194.037796 195.363052 195.043716 254.031021 196.051178 413.09259 207.030991 186.220062 237.01178 120.846031 238.974869 601.460999 240.97493 320.329376 243.150665 152.84639 256.004303 805.773682 258.001373 193.032593 281.963989 1467.934448 283.960907 524.963684 283.978821 197.396988 287.012207 338.978394 288.021759 151.1763 289.029938 203.912308 290.015228 142.230499 290.03598 266.813446 297.995483 1116.020264 299.991791 743.10083 315.009277 578.783386 316.017303 1601.521484 321.982635 1727.355103 325.007629 2083.987793 327.001648 1085.02771 333.982605 1005.253723 335.980621 434.750885 348.968842 633.758057 350.984985 20725.25 352.967499 141.626511 352.981995 11613.415039 353.004852 116.769135 365.99408 405.913757 367.002808 598.301575 368.007599 135.637497 368.998779 288.351349 433.072418 122.472717 451.084778 1293.162598 453.084351 796.062866 END IONS BEGIN IONS TITLE=CCMSLIB00016269002 PEPMASS=396.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ORBIFLOXACIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(F)c3c(c(F)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC(C)N1 INCHI=InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28) INCHIAUX=QIPQASLPWJVQMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269002 SCANS=5105 56.1413 24.0 58.063911 96.0 82.464836 11.0 84.081505 13.0 98.095581 107.0 215.058441 117.0 267.072235 102.0 295.142334 129.0 295.161224 37.0 296.1091 86.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269003 PEPMASS=349.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doxefazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO INCHI=InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2 INCHIAUX=VOJLELRQLPENHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269003 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269003 SCANS=5106 45.033413 232.372253 89.037865 139.023026 97.043739 73.440231 102.033318 94.882545 103.053627 55.853806 109.044846 333.715576 117.057747 131.920395 122.040375 262.960449 125.014648 639.595764 125.023537 90.727905 151.018295 104.52182 163.005615 125.497169 166.006989 46.123131 183.061371 68.809822 210.032181 164.499313 210.067703 30.309626 211.078659 532.439209 214.037628 38.92588 214.043091 248.251724 223.080307 153.419937 234.048309 223.493195 237.078995 58.960339 246.047836 1428.0177 248.063568 31.924852 253.052628 52.852276 257.028076 53.924686 258.047974 407.153229 259.044006 926.14325 260.030609 62.756241 273.061523 191.998978 275.036224 82.811943 275.071167 34.602631 276.053131 61.492764 276.060486 156.736954 278.073853 31.622833 285.060364 52.066803 287.036957 159.669357 287.044281 62.138126 303.069855 4680.816406 304.051758 94.032425 305.069916 236.800842 331.064331 397.793091 349.077545 116.094521 END IONS BEGIN IONS TITLE=CCMSLIB00016269004 PEPMASS=371.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doxefazepam [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO INCHI=InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2 INCHIAUX=VOJLELRQLPENHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269004 SCANS=5107 148.935379 30.0 384.045776 11.0 1235.700806 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269005 PEPMASS=399.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indiplon [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 INCHI=InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3 INCHIAUX=CBIAWPMZSFFRGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269005 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269005 SCANS=5108 92.049667 30.3617 310.142761 52.045166 336.157928 17.521826 382.198853 331.683777 399.093323 27.474869 400.216217 20.659048 END IONS BEGIN IONS TITLE=CCMSLIB00016269006 PEPMASS=357.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulfaproxyline [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1 INCHI=InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19) INCHIAUX=FBFBRAFXKGRRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269006 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269006 SCANS=5109 65.038559 62.985928 93.03479 106.292412 121.028061 663.395752 357.085663 18.065987 358.089539 42.647907 END IONS BEGIN IONS TITLE=CCMSLIB00016269007 PEPMASS=370.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imrecoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O INCHI=InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 INCHIAUX=AXMZZGKKZDJGAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269007 SCANS=5110 41.038586 136.860275 43.054218 103.950714 58.064831 19.834126 77.039268 188.169418 78.984009 81.236572 80.012978 196.802277 91.053955 781.41925 93.067749 146.772034 102.046486 73.664406 103.053345 99.99527 105.032707 57.624004 105.070404 340.269745 107.048805 524.929321 107.05687 45.031891 115.053001 60.266083 117.070671 126.338951 118.065453 314.610809 119.048378 789.940918 119.054939 26.130533 121.029228 103.439171 121.063873 101.265579 129.057114 1924.411987 129.067535 91.130959 130.041412 100.634003 131.047333 216.85704 140.04689 58.542603 143.072647 54.532558 144.079208 134.549942 145.05217 248.858673 146.054474 21.367233 146.060959 468.787415 156.080811 119.535484 157.052277 1706.851807 159.068436 44.127316 160.076218 96.038002 171.104645 45.329891 172.075607 24.080036 173.045471 73.327881 174.056259 399.293427 181.087555 42.298996 182.023697 64.088959 183.010849 84.181671 188.107758 250.668579 191.085251 384.58075 199.098694 117.720161 204.093079 27.887003 205.096741 92.465454 205.10199 16.499186 206.108215 741.262756 208.045181 50.566265 221.117493 52.625149 234.104492 110.417984 236.037277 3271.842773 236.053146 34.355858 248.107971 29.082117 249.112778 94.415993 250.052811 264.830383 250.088516 144.302429 278.084442 3112.371094 283.080536 167.266968 285.091705 93.090569 291.162323 364.052551 300.108185 48.939529 313.074799 49.759068 327.084198 56.554569 327.091797 27.238932 328.09552 236.962219 328.10144 64.019394 329.109741 27.408314 342.151001 254.259247 342.160431 40.617596 370.147369 2532.19458 370.217865 27.739578 371.178955 11.180063 END IONS BEGIN IONS TITLE=CCMSLIB00016269008 PEPMASS=343.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TILOMISOLE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3ccccc32)s1 INCHI=InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22) INCHIAUX=PUYFLGQZLHVTHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269008 SCANS=5111 53.002705 283.072174 58.996349 38.922207 75.022621 134.843414 77.038574 216.981308 90.032616 200.769928 93.054344 112.09565 94.992401 68.830437 97.065079 16.659256 101.038971 303.604919 102.033287 78.868912 102.046158 717.907043 105.04464 678.917542 109.100655 63.379795 114.043831 128.775085 115.053543 219.74469 118.052277 153.03891 119.0616 94.95369 122.005882 5375.769531 122.019257 17.127726 123.019516 13.026958 129.045258 119.631325 131.049637 381.793182 131.060745 146.444061 134.005127 97.458946 134.019485 121.308601 137.014877 1608.036499 138.995758 570.595032 139.01207 55.859985 148.008606 43.278702 149.01651 11866.4375 149.024216 199.156296 149.03035 162.240051 150.018814 93.120689 150.032257 100.019562 151.01387 409.943451 151.032028 886.948914 159.044113 134.59169 161.016403 129.612366 161.023163 75.710121 165.00946 1353.041016 165.018356 70.180496 175.032547 120.868706 180.987427 476.459747 187.031891 52.023216 193.005417 1949.324707 194.014282 150.123184 195.002762 188.986343 214.040009 60.982155 221.97319 51.316746 231.090942 23.994041 240.060425 56.254608 253.054062 99.655418 262.053711 487.581909 263.064148 715.358948 271.017975 62.494446 287.042603 53.71146 290.044983 28.3389 296.01889 101.727768 297.024841 4443.750977 298.032196 5066.601074 298.04953 64.358597 298.076172 25.165188 299.020935 615.968079 299.058228 57.057232 300.042542 148.840912 308.066467 60.167912 315.027649 68.236404 315.038788 70.375076 325.019562 570.138611 325.034821 27.678501 327.009979 24.304514 330.136108 24.056805 342.755005 16.097765 342.960327 49.167847 343.005249 54.140442 343.030334 34407.722656 343.05484 25.970037 343.498657 16.890797 344.012543 59.027061 344.056793 151.546463 344.809784 32.781845 345.012695 40.079754 345.038116 76.698914 345.389954 22.678551 END IONS BEGIN IONS TITLE=CCMSLIB00016269009 PEPMASS=349.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halocarban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1 INCHI=InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22) INCHIAUX=ZFSXZJXLKAJIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269009 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269009 SCANS=5112 65.038818 424.771637 66.04644 1091.328979 72.984085 120.30986 75.023247 102.261971 90.033913 573.801392 92.049667 1461.643188 93.032791 143.00235 93.05748 69015.21875 93.068886 1103.452515 94.041122 33.821129 94.053139 247.750626 98.999329 2751.512695 99.009834 58.040371 110.999557 1443.453979 111.011017 72.153526 111.046875 512.329041 112.997314 118.083099 114.027931 333.355377 126.010292 13591.719727 126.022079 384.381927 126.086632 24.206572 127.961426 32.566669 128.008408 1168.06189 128.015762 97.234268 128.025909 19383.130859 130.022537 1723.758667 132.017624 451.859131 139.006012 464.229553 140.031342 282.312653 141.003235 88.710327 141.038101 2013.20874 146.97963 240.121109 148.03154 73.884041 154.005798 3927.05957 158.981033 125.599525 159.028183 173.143661 160.037369 273.770416 161.044373 25420.744141 162.018692 36.103287 166.987045 681.316528 173.991074 177.425812 176.007828 2786.318359 193.997864 4026.12207 195.996109 134.302338 196.013657 17485.558594 201.986588 4034.186035 203.984436 239.113602 221.994476 1451.262817 294.037476 103.171356 329.004547 1456.406494 349.01239 2661.508301 351.008942 733.880859 END IONS BEGIN IONS TITLE=CCMSLIB00016269010 PEPMASS=296.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-HT3 antagonist 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21 INCHI=InChI=1S/C18H21N3O/c1-20-10-15(14-4-2-3-5-16(14)20)17-19-11-18(22-17)12-21-8-6-13(18)7-9-21/h2-5,10,13H,6-9,11-12H2,1H3 INCHIAUX=GJZYDYYJSGXPCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269010 SCANS=5113 44.049789 72.781235 53.03928 88.373352 54.033142 148.334854 55.054531 95.811722 65.038734 126.997948 67.054237 996.105347 67.060722 91.398483 77.03849 2313.456055 79.054054 682.93457 80.049255 267.515656 81.070747 124.987175 82.076485 40.039169 91.054413 1003.694885 93.068832 341.094696 94.064354 458.835907 95.049484 141.88089 95.08593 216.357727 102.043777 128.543182 103.054001 4511.510742 103.064796 103.651001 104.045822 85.75354 105.069038 223.583847 106.068741 45.136169 107.072258 246.859146 107.078972 68.942696 110.09639 70.791794 117.05661 56.823738 120.080353 306.719513 122.096199 2984.475098 128.04895 672.873169 130.064926 10689.974609 130.074585 219.763016 132.080078 309.590881 133.083542 98.516739 144.04126 95.041748 144.077545 169.854187 158.014297 71.53183 158.023621 27.877516 158.031235 15.916422 158.048416 113.759125 158.059982 79919.296875 158.074738 614.135376 158.425476 45.400677 158.4328 44.157478 158.603485 38.954563 158.759979 13.914342 158.863373 55.246765 158.98349 30.812853 159.02478 17.85531 159.042908 29.312313 159.150162 31.305424 159.187531 23.077383 159.733353 19.035681 160.375763 28.23321 175.086258 48.293304 199.084335 24.229454 213.103348 94.819244 296.174988 2362.641846 END IONS BEGIN IONS TITLE=CCMSLIB00016269011 PEPMASS=313.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Propamidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1 INCHI=InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21) INCHIAUX=WTFXJFJYEJZMFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269011 SCANS=5114 77.039658 64.757065 102.033813 130.280914 119.060867 124.463013 120.04422 4428.529297 120.069794 274.389282 130.038895 84.64946 130.065445 111.691765 132.044846 507.675507 136.064514 170.11911 137.071289 851.560852 137.082855 82.942123 147.091995 849.517761 149.070526 164.801285 160.075867 523.63855 177.101059 230.295242 279.112823 756.151917 296.138885 3147.102295 297.117981 46.775688 313.160706 50.271481 313.166931 151.509018 END IONS BEGIN IONS TITLE=CCMSLIB00016269012 PEPMASS=358.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TRELAGLIPTIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3 INCHIAUX=IWYJYHUNXVAVAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269012 SCANS=5115 42.033894 432.355621 54.033508 452.872223 55.01757 516.19519 55.053776 1552.445435 56.049385 2931.82373 57.069916 205.228973 58.028839 591.445679 65.038803 429.170929 67.054222 2918.5354 68.013168 969.098572 68.049355 1591.599976 70.064857 4164.013672 75.055969 237.696304 79.04216 284.816925 79.054359 236.344498 80.049164 1265.625 81.021843 149.665009 81.044945 336.05777 81.069336 243.346985 82.028427 1817.213867 82.06472 6826.541504 84.044243 148.853043 84.080528 16699.871094 91.052315 245.510895 92.049416 323.069763 93.043167 216.477112 94.029114 313.455322 94.052231 460.679626 94.064598 299.325195 95.059822 618.978088 95.072983 215.648193 97.038467 452.305908 98.047234 1345.942749 99.09082 341.608459 104.048325 145.568649 105.056618 384.481812 106.029015 380.325195 106.064156 600.767822 107.028931 7359.145996 107.039635 320.151581 108.024231 549.300415 108.044296 455.067261 108.080742 898.28479 109.075325 247.824097 110.060051 526.785522 111.018471 371.487427 111.054329 500.28894 114.032883 203.713257 114.043091 157.065063 116.048889 161.161423 119.061401 202.881866 120.044792 169.175903 120.069115 149.563828 121.039429 2374.575439 121.052101 187.416183 121.076088 1749.354004 123.055504 616.769043 124.074715 142.392746 125.034637 771.414429 125.108444 316.604919 126.041786 3312.316162 126.102997 151.450653 127.084778 153.966232 133.045517 173.279572 133.052612 662.156494 133.077682 169.327682 134.019135 167.057755 134.039597 74978.046875 134.053848 1391.510376 135.030823 162.414398 135.064011 146.727737 136.076569 177.831268 137.069153 262.648193 139.050751 456.119141 140.057266 1525.742676 148.026947 153.448166 148.055649 193.824097 148.060989 186.975098 149.051132 163.773499 149.070557 991.32312 150.10144 168.120483 151.066391 1495.237549 151.07251 360.664093 151.08699 4550.812012 152.050903 3151.250732 152.083252 181.891983 153.064926 148.925278 154.060516 1746.216309 154.072845 297.479462 156.077042 1959.232056 160.053497 201.790329 162.071121 417.118805 163.066406 1771.464111 164.058502 847.787842 164.083084 173.72525 165.10379 562.845764 166.060776 499.079529 167.068558 1152.651611 169.098709 349.343536 175.066925 305.098694 176.049362 218.807144 177.046234 743.922913 177.065781 1421.230469 178.061172 852.679321 178.076111 331.706238 178.098358 504.436981 179.080246 916.633362 187.068451 193.060242 188.087814 184.905991 189.081512 314.7229 190.074905 978.187622 192.076614 1466.588623 194.092117 4741.913086 200.087814 462.537231 201.045959 1079.070312 203.060608 226.020187 206.092377 4949.627441 207.100342 13829.311523 214.078522 383.404358 215.060043 714.086426 215.097595 249.069885 217.113007 1288.014282 218.070602 267.213226 218.07869 147.560272 224.126343 241.985519 230.072128 746.237366 233.069809 153.33017 241.113266 500.107635 242.07283 1062.262329 242.107986 211.221268 256.08847 804.429016 256.124878 355.194946 257.127014 177.103668 258.13858 169.239883 260.086914 235.505936 260.118988 147.680527 272.083862 144.915634 275.094055 1200.101074 282.10733 301.351807 283.134583 232.392746 284.118958 11725.649414 287.093475 3998.442383 299.092957 805.925781 301.146301 1826.231445 313.110657 1737.133667 315.164825 298.973236 329.138763 722.984619 341.140808 29010.904297 358.167511 4797.154785 END IONS BEGIN IONS TITLE=CCMSLIB00016269013 PEPMASS=444.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pevonedistat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25) INCHIAUX=MPUQHZXIXSTTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269013 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269013 SCANS=5116 79.05365 323.338715 81.046593 123.051178 82.061035 66.07766 91.029274 88.51091 91.054443 2718.206299 93.044395 780.775024 97.065895 183.132538 108.056557 608.231934 115.054428 6503.616699 117.002563 71.962418 117.069931 96339.6875 117.082817 1685.931274 117.384338 168.848953 117.659515 51.945858 117.778587 10.492609 117.83567 15.405865 117.936783 21.542999 118.040154 5880.022949 118.127045 18.02157 135.02771 51.58231 135.042694 82.030724 135.066574 52844.804688 135.080154 607.34967 135.719269 10.895389 135.921921 24.923668 136.050446 136.752106 136.284439 11.442356 136.382431 16.355612 161.082626 141.40509 187.099731 86.103683 213.112885 129.958008 231.124283 23143.771484 231.144943 108.031723 232.115219 18.723265 232.269516 20.960159 249.134949 1242.05542 328.085785 136.134445 328.107269 61761.070312 328.128265 611.109375 329.22348 43.785305 330.200867 10.119612 347.188904 247.940109 444.165344 178.773621 END IONS BEGIN IONS TITLE=CCMSLIB00016269014 PEPMASS=513.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talmapimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1 INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3 INCHIAUX=ZMELOYOKMZBMRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269014 SCANS=5117 72.044395 403.761749 109.044258 1916.949585 141.101791 125.335159 156.045456 68.324966 156.052719 74.690826 164.026352 141.281601 190.005219 516.005981 191.013351 3200.47168 193.01004 287.768555 220.016541 1229.351196 222.011917 299.044678 235.063004 382.005585 248.009781 174.963959 263.059265 471.406525 291.006958 92.55957 291.052795 36258.375 291.07309 197.382919 292.118988 14.392684 292.456238 27.958157 293.049774 5960.179199 293.568756 20.637602 293.7146 15.530109 293.983856 36.556755 399.091705 78.713058 400.087738 66.736786 428.195801 49.593563 END IONS BEGIN IONS TITLE=CCMSLIB00016269015 PEPMASS=617.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sultamicillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31) INCHIAUX=OPYGFNJSCUDTBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269015 SCANS=5118 122.023277 82.870522 123.982872 94.006516 182.029434 130.064789 335.109802 59.671005 372.099121 177.19693 427.045258 65.659164 427.063049 216.115234 483.129608 313.300995 497.163513 40.471004 525.183167 89.797859 573.143738 61.148064 617.128357 284.912201 END IONS BEGIN IONS TITLE=CCMSLIB00016269016 PEPMASS=595.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sultamicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C INCHI=InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31) INCHIAUX=OPYGFNJSCUDTBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269016 SCANS=5119 42.03397 165.985916 53.038609 143.514511 54.033798 499.867737 55.054482 706.911011 58.995056 93.586372 68.01297 73.876823 68.049339 1956.136108 69.044662 373.262878 70.028419 162.868637 70.06472 467.302216 74.006378 483.822113 75.026215 257.364044 77.037949 261.448853 79.054031 2229.572754 80.050896 86.900307 81.056633 154.3871 82.0411 78.712746 82.065018 2204.342773 83.048904 6020.318848 83.060982 102.215134 86.005524 181.405014 87.026253 1541.747925 91.020569 123.803337 91.053719 681.901489 94.065201 307.412415 96.007622 75.995247 96.044189 2934.902588 96.05204 84.41848 96.080521 9620.506836 96.089493 125.326141 97.03997 90.949898 104.054314 140.852692 106.064873 37972.90625 106.076736 347.812408 108.04348 92.486794 110.05896 143.578705 112.039276 117.885986 114.000854 2364.208984 114.03717 16849.273438 114.053596 150.035019 116.033066 621.827637 116.054512 157.398727 116.069389 90.923607 118.040039 126.914627 118.06488 1451.911255 119.045479 136.826614 119.049538 120.730309 120.051155 102.366882 121.010292 357.354248 122.05957 720.833191 123.02523 173.377869 123.068611 184.191727 124.039154 100.65966 124.075302 3325.984619 126.036972 640.193237 126.054688 230.286423 128.052292 252.7061 132.046326 135.218811 132.080887 138.757446 134.060013 479.151367 135.026688 101.227905 136.075455 252.040543 137.070251 284.92923 140.053894 98.688171 140.070251 100.271904 141.047531 199.613953 142.032639 299.010712 142.054062 232.698532 143.064621 153.334305 144.047745 392.075684 145.076065 107.999947 146.059372 849.421082 147.025223 152.520126 150.053879 266.345337 154.0327 227.267899 154.049042 110.247055 157.076019 140.496643 158.062012 74.83535 160.04245 5054.659668 162.038742 216.985321 164.052155 573.816223 165.065567 1003.384033 166.049393 90.36998 168.065872 207.427887 169.042755 342.929321 170.029556 78.076866 172.042145 2210.20874 174.055023 2968.443848 175.088028 104.076866 176.087646 78.970222 180.066895 142.97908 184.043365 134.321075 185.069885 148.975632 188.036728 149.18634 188.061157 280.909454 189.06958 553.641907 190.030914 168.2995 190.053299 209.062943 192.04808 1578.181152 193.059021 208.322784 197.039398 101.460052 198.021912 181.467087 202.050766 77.045258 202.097214 1513.592163 211.072983 81.357071 213.066345 97.227371 216.032486 2047.342285 218.028107 283.550659 227.049637 75.872711 231.098297 103.410019 232.011902 335.912048 234.042892 242.973724 241.063644 237.668274 242.084915 1411.189453 244.080612 114.343422 259.089874 1011.089966 271.076416 122.873108 272.093719 695.072998 274.090851 142.98381 276.118835 116.773361 283.113007 123.0718 287.084778 797.316223 301.120178 128.19339 304.111633 76.60939 305.090393 176.762115 305.096344 244.090607 309.089844 171.561493 312.135681 111.161484 315.06308 149.350006 315.078491 222.422211 322.123657 82.431755 329.064819 119.117149 331.079041 549.43634 333.059052 142.308304 333.071686 101.795692 333.087158 92.409355 338.114655 117.856926 339.099365 978.350586 357.056671 327.652954 358.064178 81.679985 358.088928 77.246437 361.087036 307.404297 363.068146 440.210358 368.12851 222.217743 375.068909 116.708717 387.068024 747.479919 405.078125 3506.543945 433.097229 443.030182 522.131592 89.68824 550.130859 131.372513 END IONS BEGIN IONS TITLE=CCMSLIB00016269017 PEPMASS=393.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rebamipide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269017 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269017 SCANS=5120 209.07579 35.04726 238.045715 36.59766 393.06134 23.857367 END IONS BEGIN IONS TITLE=CCMSLIB00016269018 PEPMASS=427.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Darifenacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1 INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31) INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269018 SCANS=5121 41.036903 113.594322 42.033955 288.540924 43.017498 53.975704 55.018421 484.732269 55.054283 1346.864014 56.049572 1848.973877 67.054131 345.784882 68.050133 132.894043 69.033859 80.303093 69.057533 103.895447 77.038696 82.516479 79.05471 361.524902 80.050339 64.064796 82.054733 77.503845 82.064819 13153.424805 82.070625 370.986328 82.080154 95.917389 84.080467 6808.188965 84.088463 90.73101 91.053917 8810.109375 91.062073 107.303467 93.069672 93.968231 95.049034 59.106861 103.052734 222.324051 104.062302 270.359833 105.033699 102.866783 105.049736 45.311462 105.068993 392.744659 107.049133 3051.761475 115.054291 427.912292 116.907356 19.871561 117.070007 1483.919189 117.080032 76.664078 119.047478 456.640686 119.085342 5472.769043 119.097069 80.918045 120.09581 90.02243 127.054871 243.611694 127.066803 60.210873 128.062027 1464.980835 129.06958 4419.876465 131.049057 286.789764 131.08522 123.608238 132.057373 1791.502808 134.072311 1877.18811 134.091263 66.368805 143.085785 358.449646 145.064987 332.919952 146.071625 1101.630005 147.05542 68.655067 147.064835 50.603012 147.080368 57448.230469 147.095139 472.893677 147.673782 54.653038 148.262848 14.452656 148.296722 19.108786 148.866714 14.240038 152.060883 78.607262 155.059906 105.717018 156.063416 66.231926 157.072281 42.580566 165.070297 64.387665 167.084885 1382.40271 176.106934 466.109711 182.097916 87.611092 189.114029 83.790176 193.101227 370.762787 195.077454 108.78875 207.116043 248.116928 214.12326 669.26886 215.130264 1076.759644 219.119385 113.071861 229.100937 52.824635 232.131226 124.117104 234.127335 393.710083 246.122528 66.535988 246.13028 201.567902 246.137558 66.09301 247.129135 125.652931 250.158783 175.035309 264.137634 408.561157 293.164581 375.444702 293.175659 63.100334 382.216431 1998.477417 409.219788 63.117657 410.211975 2333.931152 410.234192 70.011925 427.20166 119.030548 427.221802 227.977646 427.238617 25436.328125 427.263824 135.817078 428.423157 19.210762 428.538147 18.293993 428.669098 12.457884 428.70813 22.718084 428.766663 12.264665 END IONS BEGIN IONS TITLE=CCMSLIB00016269019 PEPMASS=321.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tyrene CR4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(=CC=Cc1cc(O)c(O)cc1)C(=O)NCc1ccccc1 INCHI=InChI=1S/C19H16N2O3/c20-12-16(19(24)21-13-15-5-2-1-3-6-15)8-4-7-14-9-10-17(22)18(23)11-14/h1-11,22-23H,13H2,(H,21,24) INCHIAUX=DTCCYSMPUUYHOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269019 SCANS=5122 65.038506 1176.182007 91.053955 20261.232422 91.06189 166.074707 91.820663 22.800217 92.704926 20.99271 119.050629 54.087933 123.044281 117.175453 148.051483 70.521484 168.044357 40.892834 214.048401 497.279785 END IONS BEGIN IONS TITLE=CCMSLIB00016269021 PEPMASS=478.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=APD668 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)N1CCC(Oc2c3cnn(-c4c(F)cc(S(C)(=O)=O)cc4)c3ncn2)CC1 INCHI=InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3 INCHIAUX=XTRUQJBVQBUKSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269021 SCANS=5124 38.003448 99.83728 41.039169 618.824524 42.033997 776.022888 43.054157 2022.333618 44.050423 77.824532 53.03801 91.889694 55.054306 1968.093262 56.049477 6170.126465 57.070175 127.003639 67.054092 919.312561 74.023766 1696.276001 78.984383 84.943939 82.065277 258.250641 84.08049 25943.347656 84.092018 232.639572 84.346428 41.170006 84.352196 16.723335 84.798752 16.609392 85.695572 23.886057 126.127815 503.670929 128.070343 14979.259766 129.065659 89.800331 129.082199 60.09938 170.113586 63.175465 211.059326 157.459412 230.058273 819.653748 309.044922 5626.379395 END IONS BEGIN IONS TITLE=CCMSLIB00016269023 PEPMASS=394.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=114289-47-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC INCHI=InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25) INCHIAUX=WAFNZAURAWBNDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269023 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269023 SCANS=5126 41.038639 5032.651855 43.054482 11618.921875 57.06995 31043.113281 71.085648 15386.436523 85.10099 7746.11377 93.057053 1200.691162 95.048599 76.237213 99.116501 420.273895 109.050804 496.57605 113.133194 315.915894 120.04335 477.489685 124.076233 1541.527466 125.059151 790.305847 127.147812 204.144012 152.07106 725.768738 154.050262 2012.61731 169.073029 4826.354492 184.096695 13998.104492 END IONS BEGIN IONS TITLE=CCMSLIB00016269024 PEPMASS=304.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pumosetrag [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CN2CCC1CC2)c1c[nH]c2c(scc2)c1=O INCHI=InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20) INCHIAUX=AFUWQWYPPZFWCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269024 SCANS=5127 41.03931 88.129234 42.034874 900.707214 43.018505 209.760895 44.05024 862.867065 53.03949 399.382568 54.034492 216.508606 55.054604 1642.311646 56.05011 2429.124268 60.045135 126.784149 65.03849 109.984749 67.054886 456.354523 68.049789 1777.927368 69.070137 329.964508 70.065262 158.104263 77.03904 1108.099609 79.054543 1795.110229 80.050018 482.330383 81.069984 4332.830078 82.065735 4316.505371 83.04966 86.732773 84.0811 935.956055 91.054626 618.229431 93.070015 711.239929 94.064484 322.716034 94.994446 163.132385 95.073189 1357.501587 98.096848 667.818176 100.076416 259.340454 105.044029 165.925308 108.081001 673.897034 110.005417 542.882996 110.09668 15714.081055 111.079865 52.939476 122.006424 1378.873779 127.123268 2439.198242 128.1073 6699.652832 134.007095 561.835754 150.000824 571.57019 152.018738 350.377441 164.01741 236.582916 177.011765 8073.308594 177.918671 26.058558 177.995544 6349.770996 195.021317 630.159912 196.005508 428.00296 207.023209 397.80954 231.060959 277.133331 257.076263 293.709259 286.100677 1920.242798 287.086761 237.935898 304.110992 21804.458984 304.132172 176.316498 306.127319 48.197025 END IONS BEGIN IONS TITLE=CCMSLIB00016269025 PEPMASS=301.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E-5842 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccc(C2=CCN(CCCCn3cncn3)CC2)cc1 INCHI=InChI=1S/C17H21FN4/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22/h3-7,13-14H,1-2,8-12H2 INCHIAUX=SBVRDBPUULCCRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269025 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269025 SCANS=5128 41.039501 147.324066 42.034679 2372.271729 53.039757 206.237854 55.054764 4905.637695 56.050102 1215.560059 67.054794 247.80307 70.040344 516.30658 82.04071 287.389008 82.067368 74.243202 84.070122 32.463501 84.081238 69595.359375 84.092026 906.336365 84.139313 10.974696 84.172325 24.295389 84.347038 73.223549 84.352852 36.03508 84.636948 21.457319 84.734711 17.861517 84.77021 10.573136 84.9739 12.558168 85.077515 253.670731 85.202698 15.436534 124.086884 2855.722412 124.094574 63.983528 124.100716 17.669651 125.099632 75.607162 153.113251 773.466125 232.152527 34.377945 END IONS BEGIN IONS TITLE=CCMSLIB00016269026 PEPMASS=528.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=119646-52-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCNCc1c(O)c(Br)cc(C(C)(C)C)c1)CCNC(=O)c1c(N)nc(N)c(Cl)n1 INCHI=InChI=1S/C21H31BrClN7O2/c1-21(2,3)13-9-12(16(31)14(22)10-13)11-26-5-7-30(4)8-6-27-20(32)15-18(24)29-19(25)17(23)28-15/h9-10,26,31H,5-8,11H2,1-4H3,(H,27,32)(H4,24,25,29) INCHIAUX=BOOGSGUHOOWQBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269026 SCANS=5129 44.050167 576.317444 58.065781 138.761719 101.072227 60.292717 101.10775 122.267044 116.000801 145.972916 127.086647 193.887558 143.012268 155.256912 147.08284 65.829025 161.023163 47.355034 162.104218 82.854874 170.023636 409.773071 171.006729 972.583923 171.01561 59.693272 173.003448 152.719742 214.048889 10219.381836 214.058319 68.272804 214.067551 87.753273 214.235107 21.15329 215.05545 138.698654 216.044617 1028.143188 241.023422 1096.382568 241.039764 63.837696 243.020081 818.812927 245.091324 1373.675781 247.085693 132.880051 271.100128 358.69989 271.108063 1550.267212 284.064117 1045.266357 286.061066 262.00531 288.132416 2333.376221 290.12854 270.131989 315.108551 44.790703 341.121521 52.9995 454.054169 45.340317 528.146729 812.149475 529.157898 45.409348 530.128723 62.86277 530.144958 620.858643 END IONS BEGIN IONS TITLE=CCMSLIB00016269027 PEPMASS=328.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=113079-40-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc(C(=O)NCCOc2ccc(C(=O)O)cc2)cc1 INCHI=InChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=ODLDHXPJRGNTPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269027 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269027 SCANS=5130 33.668106 79.0 39.024685 139.0 45.03648 132.0 49.516796 123.0 53.039375 221.0 55.018276 455.0 56.910095 88.0 57.034431 2309.0 59.049625 1085.0 59.578072 42.0 59.608383 25.0 60.021378 149.0 67.054459 127.0 75.044815 1100.2146 75.927605 103.0 79.055611 282.0 79.067375 33.0 81.012024 63.0 81.034119 938.0 85.063423 130.0 91.053833 306.0 93.033562 78.0 94.040955 276.0 94.825127 15.0 103.069672 141.0 103.075226 1299.0 104.058456 101.0 104.735657 37.0 106.033562 125.0 107.025635 50.0 107.049492 200.0 108.044823 6762.752441 108.051193 432.247345 108.057007 320.0 108.745041 34.0 108.789268 21.0 109.176216 47.0 109.212326 57.0 109.263206 12.0 109.899475 32.0 110.059242 110.0 111.043449 102.0 116.060669 119.0 119.067993 116.0 120.046852 177.0 120.079895 228.0 122.060631 1925.664062 122.066917 282.0 134.060349 391.0 134.066208 100.0 136.074051 106.0 146.061768 95.0 148.042084 137.0 150.090454 69.0 159.081909 110.0 162.055191 55.0 164.0728 105.0 174.056976 189.0 174.093048 115.0 176.071472 94.0 176.088135 12.0 186.0905 101.0 210.113434 668.0 224.129211 1608.914795 225.140625 111.0 226.786179 51.0 238.145508 102.0 238.177017 89.0 266.139282 1385.029175 266.156982 87.0 266.98526 45.0 267.146942 66.0 1046.413086 90.0 1271.371216 94.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269028 PEPMASS=598.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162438 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O INCHI=InChI=1S/C28H35N7O8/c1-16(32-27(40)21(29)13-17-6-10-20(36)11-7-17)26(39)31-15-24(37)33-22(14-18-4-8-19(9-5-18)35(42)43)28(41)34-12-2-3-23(34)25(30)38/h4-11,16,21-23,36H,2-3,12-15,29H2,1H3,(H2,30,38)(H,31,39)(H,32,40)(H,33,37) INCHIAUX=GITZDAJUYIVNNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269028 SCANS=5131 44.049767 349.404083 70.065582 8665.291016 70.071136 35.961681 91.054993 741.276367 91.061409 50.740147 101.070282 256.371124 115.086845 11322.399414 115.095192 141.646667 119.04895 863.009949 129.066376 779.536987 136.052078 44.658253 136.075989 16497.001953 136.085495 96.481346 136.090546 11.379964 136.611389 18.262016 137.073715 205.270447 143.044586 26.77528 147.043396 102.627831 148.074997 20.792032 162.093292 178.399597 164.071487 60.349373 165.065948 372.078522 191.079651 65.41922 207.113541 4026.337891 207.130081 101.278885 221.091843 105.084259 233.129547 235.607803 235.107681 3985.662354 247.10675 171.970093 261.123749 189.268723 290.111023 92.523521 292.129303 3039.75 293.122131 147.246201 293.128082 159.794205 307.141754 183.535065 321.122162 577.939392 354.140991 106.886963 364.157318 61.802845 382.140778 125.466797 389.198151 64.098419 445.179474 17.73761 456.188904 622.068054 467.154327 48.458397 484.182251 479.892059 485.195618 41.691051 553.241028 63.480377 END IONS BEGIN IONS TITLE=CCMSLIB00016269029 PEPMASS=439.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2094083 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)C1OC(n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)C(O)C1O INCHI=InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26) INCHIAUX=WOAZCBPWCCREDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269029 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269029 SCANS=5132 44.013683 328.616974 72.045303 457.679565 74.061256 84.678574 82.039268 120.121666 85.029144 1679.943481 86.060928 59.093491 91.05365 94.633255 103.058182 87.387115 107.049759 71.582733 109.050407 143.112671 115.054474 874.676208 116.070351 128.067703 119.03569 350.987946 128.050461 64.575493 130.065552 362.156006 142.065536 150.717407 144.07486 49.939495 161.055115 91.011543 233.085266 183.600037 248.093445 1853.280029 250.1082 5913.072754 250.146652 57.507908 266.10376 401.061096 276.11795 131.041275 290.105316 180.936813 292.11908 364.303436 304.113739 56.795738 332.10379 40.742622 332.115753 208.652802 350.123718 671.579163 403.150848 61.61338 421.158813 42.82959 END IONS BEGIN IONS TITLE=CCMSLIB00016269030 PEPMASS=371.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rebamipide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1 INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26) INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269030 SCANS=5133 77.039688 128.862427 111.000114 1709.560913 112.99749 234.565643 115.054359 515.692566 127.052048 204.780014 129.011078 356.943909 138.994843 7529.289062 139.005966 769.761414 140.991745 798.1474 141.005524 54.666443 141.057571 296.018372 142.06546 835.442078 144.081497 92.375671 146.057541 100.930649 152.049622 952.023071 154.063843 939.707581 155.060577 104.543289 156.018585 236.743973 159.067184 474.645386 170.060379 2948.634521 170.067474 115.382309 172.075989 568.839417 180.043549 649.977356 187.084412 126.170082 188.071548 43.524296 198.055069 1042.266968 216.065536 10895.708008 216.081848 111.364037 END IONS BEGIN IONS TITLE=CCMSLIB00016269031 PEPMASS=478.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=batimastat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28) INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269031 SCANS=5134 39.023891 50.35788 41.039951 311.188324 42.035347 136.885956 43.054344 62.009815 44.979797 118.586769 53.038731 79.35038 55.019375 203.149033 55.054897 816.205444 57.07016 67.809975 58.029308 594.949646 59.049484 96.095192 67.054504 447.142883 67.061035 46.642292 69.070442 2915.003906 69.078384 31.361589 70.995544 57.706169 73.011597 167.90274 75.026039 57.498199 77.039299 117.272629 79.055031 163.028076 81.069992 136.743134 83.086304 123.591621 85.011543 408.131805 85.022545 61.524544 91.054619 1731.48645 93.070511 303.982544 95.049515 73.925453 95.085808 2778.628662 97.10144 220.256058 99.025703 64.876823 103.054604 694.131287 103.064011 74.122963 105.070297 3377.975098 105.082886 25.052465 107.085968 172.653412 108.081108 48.411098 111.026764 31.74243 111.08091 69.130615 114.000565 46.387009 114.968239 422.809509 116.983665 106.830429 117.069092 202.5354 118.065559 641.532959 119.050713 665.200928 120.081146 13724.633789 120.093666 66.529045 120.104095 74.150955 120.934265 23.902916 120.980705 28.45635 121.091293 65.7621 123.080742 859.998901 125.096062 60.147072 127.058022 181.655426 128.049789 50.932995 128.983337 701.288757 129.073059 109.778648 131.049759 129.707855 134.096756 2448.535156 134.106689 39.190689 135.028122 46.277153 138.09082 86.689018 139.057404 94.737312 140.981476 153.939392 141.07196 24.141207 142.963318 381.1586 142.998947 20.717566 144.080002 63.312756 146.060394 260.61142 152.980835 21.327898 154.997772 88.260559 155.053513 150.39325 157.069107 141.92926 162.09169 668.911926 162.098099 77.25071 166.999237 155.541306 167.053391 21.021536 168.978027 503.832214 169.01622 90.07196 170.993988 1139.906006 179.118851 740.376587 179.137039 36.226162 181.014954 440.798523 182.993423 953.297607 184.098465 110.430237 185.042053 397.854431 185.06395 391.401154 186.090454 79.620399 210.991577 107.60791 211.060303 61.573532 212.986511 44.618088 213.058426 37.093021 214.086853 121.671036 216.070923 308.781586 221.039368 83.949074 221.047028 280.653137 231.029984 86.661652 239.055939 1680.885254 242.156738 46.910004 252.140305 165.052048 255.121063 54.818417 256.133026 70.110222 266.060272 52.346737 267.050842 6763.367188 267.063782 68.455833 269.047577 255.732315 269.165894 36.759781 270.141144 70.14032 270.148743 1270.197632 271.158234 193.545364 298.136932 38.921043 298.145599 29.875135 300.075928 72.597427 302.121429 1014.680542 303.115784 74.47361 308.07608 44.168324 329.183746 46.152401 330.116882 108.682755 330.186523 42.510532 368.115051 189.440186 386.124481 553.173096 396.111938 82.21244 END IONS BEGIN IONS TITLE=CCMSLIB00016269032 PEPMASS=500.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=batimastat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28) INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269032 SCANS=5135 120.081268 76.0 255.11261 52.0 325.192261 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269033 PEPMASS=477.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Temocapril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27) INCHIAUX=FIQOFIRCTOWDOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269033 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269033 SCANS=5136 42.034893 93.384613 44.050121 61.781284 44.979904 105.866989 55.018711 281.976654 57.988388 155.291183 58.029305 118.316872 58.995617 1961.251587 60.044868 61.123734 61.010796 234.70575 65.03997 59.734226 70.995209 221.216797 74.004807 58.414494 74.028297 73.342667 76.02153 303.432404 76.039207 290.932831 80.056702 55.466873 85.011185 482.666748 86.006454 545.901855 86.024734 260.859039 86.990112 444.229584 88.021233 299.06369 88.039513 457.461304 91.054718 3012.340576 94.029037 95.329002 96.043358 57.132465 97.011108 2090.52002 98.00573 80.278404 99.014198 685.430786 99.027351 433.566528 101.00679 187.616684 102.054321 45.949005 104.019806 70.112061 104.049896 232.100815 105.070953 214.182999 108.046616 43.102501 109.00985 153.872711 110.018379 345.465607 111.026756 6274.088379 112.021332 288.717255 114.966835 75.123573 115.054512 285.78006 116.070625 1033.450317 117.058342 46.850574 117.069885 1305.569336 118.065857 140.655579 121.010483 236.722702 123.025963 569.00885 124.020615 91.289024 125.004547 164.698608 125.029396 1125.679443 127.021408 185.772217 128.049149 41.533752 128.9823 157.857727 129.068832 208.526428 132.012466 114.931175 132.081039 73.633995 134.018539 833.596985 134.035751 63.432396 134.095963 293.819916 135.026611 2019.770508 136.021332 1608.992065 136.02742 120.253349 136.034103 246.34642 138.03714 4690.762695 138.046204 46.08865 139.035919 54.170753 140.015442 88.01738 140.983032 365.691559 141.071732 64.104523 143.047943 102.876785 144.011703 142.610611 146.097229 160.699295 147.026917 425.400665 148.11174 124.559792 149.028671 234.837982 149.042892 46.695107 150.037674 1322.34314 151.020905 804.22522 152.05278 50.731052 152.983795 68.527695 154.998093 174.496338 156.082428 66.028564 158.026398 157.651596 158.098297 49.246597 160.021881 246.885544 160.041168 109.47715 160.043823 44.295643 160.113449 76.032463 161.05722 154.527847 162.037674 1331.036987 162.050491 104.638184 163.021072 69.475677 165.023438 135.969955 166.034927 73.981148 166.998856 3865.933594 167.994034 447.620361 169.013779 373.374817 174.055756 49.24012 175.061401 145.970108 177.02449 200.409592 178.032364 5407.669922 179.037567 117.607262 180.01088 102.21003 181.015503 232.618332 182.027405 1052.046875 184.042786 6134.708496 186.023087 125.905281 186.03772 91.190552 189.091965 142.519073 190.032379 4312.779297 190.040863 169.281952 190.048782 69.929398 190.069016 2005.379883 191.041443 182.221405 192.032364 46.179836 192.065353 129.777893 192.083511 875.170898 192.137863 44.935089 194.027222 90.906441 194.992783 680.138855 195.007935 48.334713 195.989243 44.441628 196.025452 765.472595 196.042587 252.687714 203.056396 53.243324 206.028336 143.240585 208.042786 755.600525 208.133896 153.468903 210.023315 60.725433 213.998474 779.090698 218.026718 160.935379 218.064743 51.541077 220.081436 53.465565 220.132095 69.725807 223.032501 59.831402 224.020142 2003.628662 224.037277 1837.479492 236.037903 1596.145386 236.110321 117.997887 237.047211 95.681175 242.030533 1393.736816 244.025284 105.559944 252.014618 81.226364 264.104889 924.487061 264.112762 45.786335 266.121887 738.831482 270.024841 2926.076416 403.113617 1104.269165 403.131927 58.561897 477.148041 157.382629 END IONS BEGIN IONS TITLE=CCMSLIB00016269036 PEPMASS=472.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OT-R antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33) INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269036 SCANS=5139 81.044792 179.300247 113.070419 152.035553 120.080978 645.589294 132.079315 78.301163 152.063065 1554.50769 165.071121 701.193909 167.085754 1573.495728 185.096085 106.327934 195.08046 25809.939453 195.094559 245.930527 197.02858 13.874759 END IONS BEGIN IONS TITLE=CCMSLIB00016269037 PEPMASS=494.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OT-R antagonist 1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1 INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33) INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269037 SCANS=5140 121.037376 269.567871 142.038712 321.420532 268.105713 154.957626 282.087738 92.10173 423.168396 105.167213 462.177643 1057.777222 494.206177 549.674438 END IONS BEGIN IONS TITLE=CCMSLIB00016269038 PEPMASS=438.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ravuconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3 INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269038 SCANS=5141 44.013454 126.418472 55.029572 2695.286133 56.050274 91.245102 57.045246 50.498329 58.995583 56.608017 70.040329 7126.771484 71.025154 57.495274 71.037453 51.90802 82.01738 54.793198 82.032562 57.21487 82.040222 10377.635742 82.048927 259.85437 83.036758 165.461716 83.047943 886.639587 83.052902 75.50634 83.27243 26.819956 84.055687 165.566315 85.060654 84.245132 100.051331 37.957413 101.019951 130.403366 107.02887 185.429276 107.049477 60.111881 112.020401 119.423561 115.035889 84.988106 116.049797 2519.461426 126.957268 59.336483 126.976547 104.684128 127.001129 89.255783 127.023491 83.741722 127.035835 78124.757812 127.049362 1131.849854 127.362473 96.456497 127.36908 85.230087 127.61911 34.349491 127.643951 27.101009 133.01088 871.734558 134.038727 291.895569 139.037094 65.298943 140.031128 1046.415283 140.049164 82.705315 141.014587 1048.294434 141.02565 76.369492 141.052139 117.974861 142.046738 137.779312 145.043671 154.847778 151.021332 123.811623 152.032013 313.529205 154.046677 4802.506348 154.061844 58.8013 155.030609 10146.499023 155.040756 129.977753 155.065109 44.562538 156.015381 81.500763 156.082138 47.654339 159.012619 456.152924 160.021652 3389.498779 160.031082 121.906952 161.017044 205.294403 165.051453 432.782959 169.057022 1818.763428 170.039734 107.794495 171.092438 58.262966 172.020325 147.734055 187.033768 355.496277 197.052521 1821.158325 199.03212 104.282616 200.040329 850.23938 202.036392 52.666679 213.048325 8918.996094 214.069244 118.163177 215.046967 153.917374 215.063828 16749.013672 215.082245 97.698288 216.053619 135.006226 216.437515 44.254574 217.060699 241.256531 223.932526 46.74538 224.022415 104.667656 224.03978 152.789764 224.063522 93706.132812 224.081421 1727.4021 224.358902 30.896584 224.497742 137.820755 224.507034 169.972672 225.261032 44.436497 225.330475 30.750639 225.677078 37.02314 225.856308 27.955494 226.062805 60.894817 226.247437 26.429462 227.027481 63.457748 227.055267 39.906685 227.066101 426.369659 228.063934 96.232452 228.071976 204.780411 234.084946 59.487648 235.083466 36.787174 242.051117 106.37339 242.075684 54.320393 260.080963 69.817482 276.039856 77.03756 331.071625 345.550568 332.069427 36.276367 336.052734 370.554871 339.07663 84.740387 340.080933 68.480064 341.090057 126.923546 351.07608 5794.704102 351.09964 70.69883 352.105499 79.99054 369.087128 20473.197266 369.140686 37.049469 370.036682 51.472534 371.103943 67.300591 400.100769 140.359222 403.081604 67.537811 END IONS BEGIN IONS TITLE=CCMSLIB00016269039 PEPMASS=357.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAMPRAMINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2c1nccc2 INCHI=InChI=1S/C23H24N4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27/h3-8,10-15H,9,16-17H2,1-2H3 INCHIAUX=WRHGGQFJPWBBTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269039 SCANS=5142 22.918308 31.508835 42.034092 201.066147 43.0415 104.098389 51.024208 154.652603 58.055798 73.96315 58.065376 8673.263672 58.073528 204.165436 71.073013 159.694824 77.038338 198.073547 78.033981 473.070007 79.054535 36.434517 84.080856 1476.387573 84.090324 51.600315 86.096512 7071.95752 86.103165 92.695816 86.111259 70.081596 91.053757 779.219971 104.04937 148.446579 115.053482 55.33268 117.058723 74.421936 118.064896 54.180126 119.070862 62.382107 127.054367 475.635071 140.048889 47.870586 145.065338 60.595467 152.050949 35.523438 154.064987 296.214569 154.069504 46.634651 155.058853 82.730133 165.07048 50.687164 168.065964 106.391434 179.059814 304.318665 181.075302 613.7229 181.092606 42.703621 193.086777 60.752937 206.067169 105.337204 206.076126 35.437897 207.078583 138.623093 208.086472 164.474106 209.10762 86.673622 217.08075 40.778152 220.093369 40.084404 232.108459 60.014343 233.11853 142.719894 236.114197 95.234474 236.117935 40.41396 255.092697 406.674347 256.102264 93.87989 257.109833 118.213669 270.101654 118.859024 271.040649 11.424172 271.108856 1066.247559 283.107727 145.429062 284.118469 10951.479492 284.135162 43.346134 284.799683 14.959226 285.137238 47.621864 311.954254 17.954111 312.119751 81.409149 312.149933 45612.457031 312.171448 344.597321 312.664581 13.870834 312.815552 28.234676 312.846985 12.858837 313.034637 16.985386 313.126099 16.091303 313.324036 17.940683 313.393524 10.636961 313.515167 33.574474 313.900726 26.099995 314.048218 25.447104 314.159363 178.153259 314.7677 12.22611 315.059387 29.355288 357.208649 128.098465 358.211548 28.783144 END IONS BEGIN IONS TITLE=CCMSLIB00016269040 PEPMASS=506.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAS-119 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1 INCHI=InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30) INCHIAUX=PLAVWQHGBMTMFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269040 SCANS=5143 53.03904 104.951721 98.071548 47.684181 125.051491 43.8526 132.084106 84.121735 144.081787 129.046112 144.960205 63.580723 145.063568 77.219231 154.064224 79.152046 159.092285 105.135956 162.071152 310.876068 171.090973 65.648361 172.95549 5997.72168 172.970108 135.795319 174.07193 337.374329 174.952454 1647.478516 185.081802 393.138733 185.095627 124.416168 205.08876 64.929237 206.095169 1305.043823 210.10527 130.598419 223.096786 88.980713 230.098785 133.522064 236.100983 53.179836 239.129471 77.145203 242.093719 83.274155 243.104324 284.394897 251.12854 316.509338 259.136414 2753.199463 260.395966 13.800653 269.118622 91.490761 271.135284 5889.458496 288.160522 73.489944 316.157837 75.16478 363.049164 90.910416 431.082245 363.654724 440.092224 21.572634 440.109314 44.016216 441.111359 48.171871 443.079102 42.359577 460.048126 53.971802 460.110107 13776.635742 460.133728 244.052933 461.696899 10.017221 462.107239 4939.290527 488.104706 4171.110352 489.129791 129.794754 490.103882 2049.222168 506.115692 1848.545532 506.150177 34.107624 508.11496 746.347351 END IONS BEGIN IONS TITLE=CCMSLIB00016269041 PEPMASS=340.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CS-526 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12 INCHI=InChI=1S/C20H22FN3O/c1-12-8-16(12)10-24-14(3)13(2)18-9-22-23-20(19(18)24)25-11-15-4-6-17(21)7-5-15/h4-7,9,12,16H,8,10-11H2,1-3H3 INCHIAUX=NXPLYKRKIFPEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269041 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269041 SCANS=5144 37.008007 63.789688 38.015629 40.791504 39.023102 174.161896 41.038818 219.642227 57.014492 104.493408 59.02861 110.568062 63.022377 70.674911 65.038452 59.231606 67.055344 60.813854 69.070015 417.389618 77.03878 121.298515 78.033272 196.041351 79.041039 81.14222 79.054375 110.97052 80.04966 95.683563 83.029259 2529.592773 83.040115 40.964031 89.039459 153.963928 91.054977 81.517311 92.0494 535.254028 94.065079 190.738342 103.029205 52.763924 104.048317 111.018463 105.04303 146.048706 106.028931 141.958572 106.051666 125.018188 106.065407 736.565857 107.048439 158.00621 107.058411 51.250465 108.080147 45.829323 108.807281 38.56501 108.928818 27.825327 108.963974 45.582642 109.009392 31.59288 109.025169 29.765871 109.044724 68079.1875 109.057259 801.186096 109.178497 30.942833 109.348328 72.838158 109.354424 35.405148 115.051804 40.195091 118.05159 30.356153 118.065559 35.004631 119.059639 621.031738 119.071594 42.863121 121.069511 32.063412 121.076218 740.08075 128.063782 31.525747 132.067627 48.047794 132.082916 50.396576 133.074905 66.771172 135.063522 37.607403 145.088593 50.521744 146.065521 52.502041 146.07045 281.72403 146.075714 29.449842 146.08519 29.145443 146.095322 73.363487 147.055328 2647.889893 147.076263 58.565235 147.092346 30.896221 148.048737 63.812645 148.055344 54.956669 148.07489 73.350967 148.087158 1295.899414 149.070801 381.364563 158.083023 32.673904 159.092026 42.340794 160.110153 64.839691 162.066299 264.249084 162.127197 93.702965 163.074799 153.879654 163.088516 37.055161 164.081757 74.961639 165.084641 26.624319 171.090103 41.707748 172.099075 30.78545 173.108398 207.530472 174.090164 27.302727 174.1026 37.213997 174.112991 33.805412 174.120529 52.664471 174.127548 36.678295 175.123611 104.575455 176.081879 8227.837891 176.096909 107.771667 176.112671 29.20569 176.13945 36.62141 177.076706 98.223846 187.122528 351.483337 189.139908 86.197922 190.09227 71.022095 190.097992 453.250366 190.122086 33.999691 196.113525 58.211456 200.106308 28.444313 202.123657 131.94339 215.118881 269.088074 216.125046 57.149269 216.148727 101.094391 217.120071 46.327614 217.133987 39.91114 224.11496 29.573153 244.144318 2837.310303 244.159622 50.694771 245.140656 49.022213 252.104675 41.857891 252.113342 2505.509277 253.11174 344.386963 253.123978 46.546345 272.1203 3023.30957 273.130157 65.076233 284.11084 104.488258 284.11972 505.147675 284.126373 37.432217 320.175018 737.636353 340.181427 1177.018677 END IONS BEGIN IONS TITLE=CCMSLIB00016269042 PEPMASS=503.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cpu-23 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)cc(C(C)C1c3cc(OC)c(OC)cc3CCN1C(=O)CN1CCCCC1)cc2 INCHI=InChI=1S/C31H38N2O4/c1-21(22-8-9-24-17-26(35-2)11-10-23(24)16-22)31-27-19-29(37-4)28(36-3)18-25(27)12-15-33(31)30(34)20-32-13-6-5-7-14-32/h8-11,16-19,21,31H,5-7,12-15,20H2,1-4H3 INCHIAUX=QFTYEBTUFIFTHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269042 SCANS=5145 34.164219 10.409416 37.008652 23.992926 39.023365 115.301598 39.025635 13.466675 41.038506 116.152092 42.034668 124.971634 44.049656 267.661987 55.054482 899.820923 55.060303 39.316601 56.049736 55.366341 67.054985 38.579449 69.070053 413.196136 70.065269 1978.762573 70.074669 89.686165 83.073074 120.667923 84.080368 58.787975 91.632027 26.710251 93.527954 19.019581 96.080414 308.230957 97.085564 25.710501 97.896072 16.098333 97.918312 16.63316 97.960457 19.224798 97.983826 35.76413 98.005508 39.738533 98.018486 35.762768 98.04023 16.795757 98.049812 27.084848 98.06913 74.156075 98.077187 49.559734 98.083755 72.905197 98.087967 18.198307 98.096512 74308.039062 98.108444 942.562134 98.155975 39.585251 98.198357 13.86865 98.224457 13.959838 98.252907 10.868093 98.259201 13.514034 98.339211 10.115861 98.383942 89.394798 98.389992 52.175991 98.579887 11.417693 98.655815 12.749416 98.680832 11.79653 98.692482 13.865768 98.742027 20.604504 98.77903 11.856183 98.784752 10.392543 98.853004 12.152803 98.895432 19.980602 98.910713 11.548905 98.918533 19.011093 98.938835 19.178806 98.947464 21.061113 98.95652 14.536141 99.028488 19.735798 99.051178 11.010152 99.079811 10.329734 99.092934 93.281433 99.177544 11.462233 99.326225 15.959326 99.360779 16.625547 99.396614 10.347597 99.576485 25.519768 100.098541 18.550817 164.084076 20.129791 165.089828 20.603668 176.070389 130.966034 185.096863 50.198925 190.085815 575.898132 190.092865 26.639971 191.093887 1356.158936 191.110413 53.034447 203.107407 14.662341 205.108658 20.114367 206.108002 17.108507 232.096008 560.020264 233.097427 10.420054 233.104385 1053.318604 233.115265 20.687321 318.196503 26.634426 361.175934 24.611923 376.172302 18.285364 503.285553 17.310095 503.290314 1815.664429 504.276886 57.272793 504.297485 39.084103 505.282623 11.334105 505.303223 21.4181 END IONS BEGIN IONS TITLE=CCMSLIB00016269043 PEPMASS=431.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bicalutamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1 INCHI=InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25) INCHIAUX=LKJPYSCBVHEWIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269043 SCANS=5146 43.017994 163.353409 75.024048 20.628897 95.029358 1116.162354 113.040298 130.756775 120.995804 91.128456 121.102028 32.686104 123.036201 360.663483 142.996674 93.358994 158.986221 30.927086 158.991425 470.167755 161.008942 58.534222 167.041641 130.533493 187.048813 343.75528 217.031769 306.198151 END IONS BEGIN IONS TITLE=CCMSLIB00016269044 PEPMASS=397.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-04991532 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cnc(NC(=O)C(CC2CCCC2)n2cnc(C(F)(F)F)c2)cc1 INCHI=InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26) INCHIAUX=GKMLFBRLRVQVJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269044 SCANS=5147 39.023033 35.506413 41.039238 53.170452 45.034397 21.820744 53.038578 167.452087 55.018223 1290.197998 55.026379 32.142017 55.055168 263.541534 65.038719 33.229843 67.054688 1136.339355 67.061546 48.785347 69.069817 477.892883 77.039413 239.372635 78.033447 435.576874 79.054138 1044.82373 81.034012 205.222137 81.070145 832.876526 91.053688 44.630135 93.04464 609.976257 93.055862 22.47163 93.070847 120.355438 94.027847 247.233078 95.049088 77.814102 95.06073 142.588333 95.085754 2647.017334 95.091171 50.834923 96.042366 62.731556 105.069893 681.476868 107.060272 56.637867 110.096771 64.828598 111.057243 43.304981 117.02536 416.910828 119.06073 30.473192 121.039474 1016.544922 122.023849 1965.453613 122.033104 111.278526 123.081009 1488.852661 133.039703 230.176178 137.031754 749.009583 139.050079 11293.764648 139.062012 70.875282 139.069336 36.071915 140.03392 1043.209229 151.050766 1376.250366 161.033127 42.546501 163.047607 33.496582 165.029587 4570.041992 165.03685 150.67334 165.066269 423.117401 165.073074 44.584461 166.024078 82.244492 175.051117 307.525299 179.045334 1477.051147 191.043442 28.194778 193.063202 201.059036 219.11142 140.710617 233.128174 1034.132202 243.110367 266.783936 259.105652 1154.12146 261.113251 24.818338 261.123718 10505.807617 261.141815 64.491592 377.137787 19.597639 397.15036 63.897953 END IONS BEGIN IONS TITLE=CCMSLIB00016269045 PEPMASS=374.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clebopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269045 SCANS=5149 65.03775 285.127075 90.034065 2589.263916 91.05426 13367.213867 91.06218 81.965836 91.59919 17.180349 92.04985 1050.398926 93.057686 2984.359619 98.999611 289.156738 102.009933 197.039093 108.044022 284.047516 113.002281 1304.673218 113.015724 89.890396 120.044945 471.821198 126.010696 4039.504883 128.006714 556.009216 128.026215 1465.383911 130.022491 434.40097 140.99765 6428.526855 142.995392 631.766235 154.005188 1177.52832 156.003021 271.177979 156.021286 674.524292 168.992828 1923.574585 169.004257 137.509033 170.989426 465.56427 172.113831 221.211044 174.127747 2733.07373 183.926239 36.272461 183.981827 54.716019 183.994232 185.35907 184.016479 89191.171875 184.032318 881.682373 184.419678 63.653774 185.150909 29.640423 185.357956 11.861595 185.59819 39.915295 185.76416 28.127476 186.012985 9438.018555 186.264816 25.191032 186.770676 13.053833 187.002396 189.334229 188.971741 18.468582 191.152542 336.166595 374.163818 997.421753 END IONS BEGIN IONS TITLE=CCMSLIB00016269046 PEPMASS=613.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxiglutatione [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38) INCHIAUX=YPZRWBKMTBYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269046 SCANS=5150 55.05442 66.624779 58.995346 17.630903 68.049957 67.959084 69.044716 70.156303 70.028938 45.551437 70.064377 48.251186 75.026016 40.553913 79.056793 70.866997 82.06469 132.713455 83.049271 539.493591 84.081688 23.275211 85.04068 23.173191 87.026581 58.799522 91.054718 69.51915 94.066162 69.795303 96.080452 310.025787 97.040199 34.650547 100.042557 32.789242 106.065224 511.364929 108.082558 37.334938 114.038139 198.847443 115.022209 41.789093 116.052528 30.740307 118.065857 48.744083 120.082069 47.510731 124.07547 138.872131 126.038422 53.967804 128.052689 615.025574 130.049637 77.206009 132.078812 93.959579 134.05986 48.827816 142.08522 35.162579 147.091141 104.336685 160.043015 116.360771 164.035294 19.151152 164.052887 33.106644 164.094925 30.245874 174.058746 116.063728 175.087967 59.326992 189.068542 19.941395 191.084503 52.994637 216.0354 52.03952 216.086502 58.197464 233.105408 16.451052 233.116226 186.799042 234.042557 44.260925 242.085068 87.133698 256.097382 38.285099 261.097351 27.070873 261.105103 112.377678 272.095612 27.506567 278.129608 115.139862 287.165375 32.161942 305.096008 66.337395 307.11084 82.061844 324.134369 77.712891 324.140472 37.079491 350.1539 57.380898 370.143402 49.651855 377.079803 36.572472 405.07962 48.064919 503.205048 61.167564 524.149292 33.538239 END IONS BEGIN IONS TITLE=CCMSLIB00016269047 PEPMASS=349.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=951155-18-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1 INCHI=InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26) INCHIAUX=UXIPFQUBOVWAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269047 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269047 SCANS=5151 41.040237 61.753025 44.049664 570.410339 51.023315 54.072464 55.054699 194.653885 56.049648 53.336796 58.064877 38.453907 59.964333 48.436638 65.038994 193.685959 66.051598 29.767727 67.054367 544.894531 68.049347 44.813461 69.069519 65.077248 70.065262 467.2435 77.038597 2970.342285 79.053368 26.856297 84.081123 297.023438 91.0541 2145.270996 93.068764 88.709145 94.064682 173.88208 94.072029 26.551268 95.04821 169.647217 95.086189 290.768219 96.079277 65.755608 96.088547 43.029118 98.096245 1339.435547 102.047867 175.89386 102.990158 34.729897 103.0205 40.208546 103.037697 53.305309 103.054077 47952.546875 103.066864 397.287903 103.349945 41.762241 103.672859 39.875843 104.047569 72.798897 104.064621 49.696133 105.045616 65.523117 105.070389 89.930038 106.065056 1247.978882 106.07431 30.926626 108.080429 88.365051 110.09684 71.239662 112.110954 54.850803 115.054016 343.037567 117.069633 680.38324 118.065788 109.918861 120.080864 107.275475 124.113091 54.065807 126.127007 209.199326 129.069077 58.529636 130.064987 223.103638 130.069748 70.943604 130.405518 27.828814 130.936035 39.685104 131.017746 34.303898 131.038727 82.939621 131.049088 63856.980469 131.062698 551.804504 131.905991 35.10416 132.045181 337.872528 132.080688 152.470642 143.072861 146.626678 144.08075 125.424461 145.087646 33.165726 146.096115 110.480209 156.080597 128.322449 157.090378 50.936115 171.092926 49.42078 174.090164 34.676163 182.094955 46.204159 184.111359 44.82045 186.127075 235.764481 187.132248 33.4813 188.143585 1213.404785 199.121811 69.872841 203.086746 64.792641 204.080719 32.24316 205.086197 67.249916 206.096039 36.414337 208.111191 36.879646 209.116119 30.241692 214.151062 76.527084 217.17009 324.448792 218.094452 38.476704 219.185516 3217.370361 219.212555 29.762259 220.111084 555.832947 220.183029 33.011902 220.208832 34.419399 222.126526 145.909607 224.106598 105.78241 224.147949 35.889278 225.152512 89.829262 226.161041 85.087852 227.156418 58.279533 232.113617 59.278751 234.127411 57.655743 236.108612 46.590008 245.165649 88.679115 248.144073 99.436737 256.169464 41.833973 274.15921 302.24704 275.156616 38.406021 300.17453 69.528214 318.183044 73.702431 329.20166 29.915995 331.201569 50.404659 331.216766 2042.480103 331.235504 47.488953 348.214203 26.115751 349.140472 32.889801 349.192444 40.091511 349.227478 11907.604492 349.241791 62.71867 349.249786 122.704063 349.275177 29.298954 350.218689 99.274994 END IONS BEGIN IONS TITLE=CCMSLIB00016269048 PEPMASS=532.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Presatovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3 INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269048 SCANS=5152 70.065712 132.365189 84.081253 796.696472 106.064362 65.658501 139.017212 52.054523 154.006271 213.708511 186.100403 65.161743 192.139801 102.684509 201.111252 166.38353 215.127472 74.869461 223.062744 54.679359 228.134323 95.038567 232.149078 62.007229 240.136642 67.436279 244.154572 35.567501 253.14682 69.352089 257.166656 88.887604 270.171997 1489.083252 271.181854 31.598181 284.18634 2225.674805 284.210571 26.596191 285.182831 89.501495 299.198395 275.114441 301.213593 1985.389526 515.162659 162.776077 532.189026 5279.95752 532.233276 60.479584 533.174072 19.312916 534.216675 65.856247 END IONS BEGIN IONS TITLE=CCMSLIB00016269049 PEPMASS=735.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-9191 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COC(=O)C(Cc1ccccc1)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)NC(Cc1ccccc1)C(=O)OCC(C)C INCHI=InChI=1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42) INCHIAUX=YTMOQFAFGKLYIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269049 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269049 SCANS=5154 293.091431 596.239441 312.100159 79.61702 430.176056 277.510101 486.236725 629.502014 735.375 4530.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016269050 PEPMASS=526.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TY-51469 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(S(=O)(=O)Nc2c(S(C)(=O)=O)cc(-c3nc(C(=O)O)cs3)cc2)sc2c1cc(F)cc2 INCHI=InChI=1S/C20H15FN2O6S4/c1-10-13-8-12(21)4-6-16(13)31-20(10)33(28,29)23-14-5-3-11(7-17(14)32(2,26)27)18-22-15(9-30-18)19(24)25/h3-9,23H,1-2H3,(H,24,25) INCHIAUX=CBRCULCCRGSSLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269050 SCANS=5155 43.020325 117.58828 56.981907 145.997742 93.057755 318.125488 105.056717 351.253967 131.060394 1140.157104 136.021927 262.172791 137.029297 4182.415039 137.859497 75.942902 139.00444 77.352364 143.060257 140.181076 144.067871 722.289246 152.008255 451.472626 161.030365 97.117203 163.035583 167.526672 164.008911 334.019562 165.016602 5469.66748 165.043945 41.235912 166.029968 130.477097 180.00412 98.410965 181.011459 634.529663 188.027145 138.702469 188.040222 8460.625 191.028397 93.941399 207.022568 155.235916 211.973373 213.7686 212.990158 133.231064 213.971252 64.708496 216.036804 116.05484 220.991577 411.538696 228.979019 2617.501465 230.973694 167.124725 234.043915 267.012787 235.017075 775.286255 279.997833 204.321121 314.95697 247.985703 342.948425 899.749329 353.057312 630.801514 360.962494 185.183334 417.021057 426.543304 429.968597 234.82251 431.989899 108.706238 437.012115 356.188995 480.978394 524.788513 508.976135 17960.4375 526.986572 10220.640625 528.011414 242.050323 528.283875 24.058601 528.56488 44.471073 END IONS BEGIN IONS TITLE=CCMSLIB00016269051 PEPMASS=351.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=138154-39-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(O)c3)n3cnc(c23)cc1 INCHI=InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3 INCHIAUX=CUNDRHORZHFPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269051 SCANS=5156 42.035069 179.342697 44.05125 4846.887207 44.056847 148.909119 70.066658 171.532715 72.081352 10544.46582 72.088684 137.014801 98.094536 107.664131 100.111961 31092.757812 100.123695 161.951736 100.617081 44.103695 100.99794 22.031744 101.226028 12.756748 101.273514 26.339828 196.075272 194.297028 224.067413 233.569351 236.081406 162.646347 250.097366 193.528748 251.080338 404.523346 260.080963 1541.240112 278.092499 7108.54541 END IONS BEGIN IONS TITLE=CCMSLIB00016269052 PEPMASS=456.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MOXILUBANT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCCCOc2ccc(C(=N)N)cc2)ccc(C(=O)N(C(C)C)C(C)C)c1 INCHI=InChI=1S/C26H37N3O4/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28) INCHIAUX=VAYJLOGCWOXMAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269052 SCANS=5157 38.0056 190.532394 39.013905 283.477264 39.01791 66.460785 41.029999 1655.756104 43.045361 206.086487 52.02441 130.916534 55.011848 215.364075 65.033798 688.0271 67.049805 763.105286 69.06617 11277.075195 69.07663 48.08453 77.035202 724.916382 78.715492 31.061363 86.058243 184.684021 92.046913 104.25074 92.05764 65.803574 93.031487 1109.910156 94.039528 132.54245 95.047249 294.703369 102.032867 179.530228 102.127907 341.962616 104.048439 666.444763 105.032944 35.209854 105.042656 31.586597 107.047081 371.361267 108.019554 621.735657 108.026497 85.816269 108.066933 305.96347 110.034401 843.774414 119.060257 231.788055 120.043648 10987.540039 121.028107 106.340141 121.038773 171.697083 121.074066 99.774078 123.043068 4228.398438 125.05912 1118.184937 125.075195 31.127764 130.039078 393.177155 132.043625 1992.822876 133.067978 65.713264 135.031342 54.198109 136.015717 108.612579 136.062347 359.749939 137.05986 435.733765 137.070602 3234.976562 141.054062 204.813644 147.090103 97.262367 148.098862 542.1698 149.021286 106.068153 149.070587 1529.615967 150.054642 189.615417 151.038849 31673.974609 151.050797 850.919739 151.061752 24.142309 151.15271 24.634647 151.741791 31.205555 152.06337 71.032288 160.076996 55.46796 163.087067 161.888016 168.065582 456.96582 188.107224 9561.432617 194.086563 68.710526 205.134415 321.917847 210.109802 84.621437 252.160858 122.246964 337.157654 147.661057 338.123566 37.763927 338.138641 27658.708984 338.158539 188.779678 338.309631 12.765976 338.673706 11.308222 339.130829 150.877548 340.390015 17.453691 340.908752 11.958174 355.165314 3190.628174 356.150024 1859.67041 397.21225 139.223114 414.2388 43.659184 415.241791 33.236645 439.09906 17.339106 439.259766 5891.335938 456.28537 3736.55542 456.322021 62.234463 456.336487 59.076691 456.364227 31.859699 END IONS BEGIN IONS TITLE=CCMSLIB00016269053 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ciladopa [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1 INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3 INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269053 SCANS=5158 91.053352 105.0 92.046753 240.0 105.070915 136.0 118.062035 100.0 120.079247 115.0 132.044495 84.0 134.091797 11.0 148.071609 93.0 172.850647 11.0 174.071091 122.0 174.091812 124.0 322.60202 11.0 413.572845 11.0 515.286255 11.0 737.275146 11.0 812.62738 11.0 877.928467 11.0 892.882446 11.0 1211.199585 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269054 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ciladopa [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1 INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3 INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269054 SCANS=5159 39.013096 261.819977 42.025295 470.374176 44.041298 390.035828 51.016476 338.442047 53.032562 491.94046 54.027737 746.364807 55.012871 891.922974 56.044025 984.930298 67.037521 224.929321 67.050232 194.743637 68.045486 2126.912354 70.061249 650.824707 77.035728 15330.336914 78.031448 505.669373 79.051147 3442.652588 80.046783 2387.91333 81.030602 960.87561 83.057999 1898.727661 90.044319 431.925568 91.0522 9955.939453 92.048042 607.591858 93.068275 3605.144287 94.038948 1145.616455 94.063675 722.636292 95.059319 227.046036 97.075165 809.093323 102.044617 535.711609 103.05275 10982.660156 104.047997 4665.800293 104.059875 1061.595459 105.03228 5889.385742 105.041229 733.366089 105.068527 3394.254395 106.063866 3181.583252 107.048096 4829.089355 109.063477 492.902924 109.07428 225.761551 115.053268 3523.718262 116.048004 344.836395 117.056335 2300.424072 117.068962 3945.441406 118.041046 663.792847 118.064392 8250.329102 119.048996 1410.309204 119.08503 637.455933 120.043747 1083.963257 120.079849 20671.582031 120.092422 314.164948 121.06398 7866.069824 122.059654 1880.308228 124.050835 247.992477 127.053391 844.887024 128.048874 1303.135986 128.061279 1605.337524 130.064514 13020.449219 131.048843 12041.100586 132.044128 17435.353516 132.054916 1371.866699 132.080353 1539.906372 133.064133 1999.443115 134.059753 2053.182373 134.072418 1583.649902 134.096359 213.065964 135.044098 1915.801147 135.078979 750.96759 137.094666 192.194168 138.067154 443.883148 142.065689 383.067871 143.049423 762.365234 143.072754 1426.241211 144.080338 11216.974609 145.051636 721.991516 145.064514 1484.912476 145.075317 252.779358 146.059677 5073.65918 146.072403 3793.935547 146.080536 284.946045 146.096069 3443.073975 147.043274 249.639984 147.091568 623.052734 148.046616 210.196518 148.051605 571.844971 148.075592 141475.296875 148.090454 2136.968018 149.059433 3268.21875 151.07515 16984.265625 154.06337 302.950043 156.080093 1934.730957 157.062653 314.740814 158.059235 881.476685 158.072006 2377.701904 159.044983 627.007507 159.057373 267.394928 160.075867 10140.817383 160.089096 435.72171 162.05574 561.530884 162.068161 1005.592346 162.091476 2300.689697 163.062851 481.738312 163.08371 317.931671 164.08345 3711.55127 165.090805 9151.741211 172.075333 8632.756836 173.107666 322.284637 174.066833 2111.231201 174.091431 20433.742188 174.112915 348.131317 175.061172 250.147644 175.086929 1584.325684 176.071518 1563.128052 177.077652 792.795959 177.091232 3375.275391 179.106186 563.356262 186.090561 443.363831 187.086319 893.591431 188.094009 1974.555176 188.106735 339.725525 189.078613 753.473755 189.091766 4459.07373 190.086411 2058.618896 191.106781 1702.314331 201.101807 2078.104248 201.115097 481.810852 202.085129 232.536102 203.095215 766.338928 203.117218 340.639801 204.10231 4157.514648 206.117462 9505.96875 206.133636 222.622055 216.102631 455.184845 217.110046 463.731232 218.103973 210.442047 218.116776 1522.385864 220.133392 292.106506 232.133438 2683.592529 246.13623 217.240356 247.14241 422.658813 266.116577 273.714661 267.1008 857.174072 284.129089 563.874634 294.109314 323.306244 295.121979 205.481888 309.159973 333.953033 310.14325 3502.285156 310.163483 216.675827 325.189789 235.377945 335.17572 606.361938 336.180328 278.648285 337.153107 842.971069 353.185425 16670.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016269056 PEPMASS=532.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Landiolol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31) INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269056 SCANS=5161 43.321178 11.0 67.010475 22.0 125.015198 114.0 145.07489 11.0 147.003281 64.0 152.911438 11.0 173.040665 12.0 194.729538 11.0 209.472412 11.0 263.831818 11.0 263.852234 11.0 289.734802 11.0 402.18573 97.0 445.189819 159.0 446.484924 24.0 454.743164 11.0 532.262939 1209.93811 532.287781 72.0 620.291199 11.0 1129.255371 11.0 1129.572021 11.0 1129.930908 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269057 PEPMASS=510.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Landiolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1 INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31) INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269057 SCANS=5162 41.028721 118.836914 42.025219 354.091003 44.041683 473.655457 45.026005 110.566277 54.027111 107.802246 55.048122 279.326202 56.043903 1906.568604 56.050144 73.704384 57.029583 162.894348 58.060707 130.233765 59.043827 349.188995 68.045036 170.6586 69.041435 59.925568 70.025024 9971.206055 70.034088 72.621178 70.061455 735.06134 71.056633 667.483032 80.047241 517.234619 82.062195 559.486755 86.057961 201.358978 87.053169 1225.359009 88.073349 7826.924805 88.081894 117.702385 91.052071 519.562378 97.037308 54.897945 97.073776 57.597366 99.014832 27.618507 99.021706 47.395653 99.053665 32828.507812 99.065651 227.562302 99.089867 41.130726 99.3423 17.560394 100.051186 462.275482 100.074524 2159.607422 100.080574 35.00005 100.278557 27.618507 105.067635 154.114212 107.048233 928.058838 113.069603 1747.526978 114.05407 9619.145508 114.064606 53.52597 114.668152 32.509804 115.050392 146.51474 117.070587 117.36483 119.047516 275.557953 120.259514 75.37059 121.063782 763.192932 125.069908 6161.763672 125.079041 73.533424 126.054291 846.539062 129.054596 152.575455 133.064423 491.44519 134.067612 105.188499 141.066467 240.527847 143.030167 75.987816 143.081039 75090.210938 143.095779 864.906372 143.437469 47.670956 143.872162 19.214855 143.923218 42.898369 144.051376 36.856953 145.064621 4745.558105 145.079742 30.66441 147.079956 375.536652 149.059891 261.89621 157.029205 26.407072 157.085388 173.775467 157.097198 104564.695312 157.111588 1374.386597 157.752823 49.342964 157.821884 30.991484 157.905151 61.548309 158.002762 23.141428 158.090591 250.165894 158.109436 300.300598 158.166321 19.799604 158.236618 37.227455 158.262024 39.913685 158.287918 60.195068 158.31897 33.147419 158.386032 56.714996 159.08075 165.74913 159.342148 36.789894 160.084503 118.074844 161.060959 155.692993 161.09108 400.623322 162.088928 92.94265 163.076279 762.139038 179.071091 200.20314 185.093719 52.327652 187.075699 1420.707031 205.087204 142.84639 217.115936 299.198975 223.09726 46.70887 230.150345 303.793732 231.112915 1195.745728 249.122391 3272.562988 273.123291 1795.031738 274.111755 86.745781 291.13443 5232.828125 296.14325 67.91468 304.118134 47.552593 309.144379 7924.651855 321.145569 288.509705 321.182037 91.876198 322.161926 199.184799 347.160126 1789.119507 348.154114 48.380917 364.873505 42.756367 365.170654 25729.394531 365.194122 206.68512 365.726013 24.49762 367.419006 55.36451 380.207092 122.586578 396.21228 68.399612 405.200195 163.630432 423.212769 7285.802734 423.23822 129.255707 452.224457 165.702332 452.241974 422.446381 453.244446 113.276146 510.280121 3032.128418 END IONS BEGIN IONS TITLE=CCMSLIB00016269059 PEPMASS=341.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=propiomazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C INCHI=InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3 INCHIAUX=UVOIBTBFPOZKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269059 SCANS=5164 42.025547 316.923309 44.041912 751.980713 46.058727 40.800278 56.0438 2928.530273 56.12376 10.95686 57.029648 199.871384 58.059666 857.070557 65.033142 24.347366 70.06131 810.606689 71.059608 75.425346 71.069221 17442.958984 71.075806 15.374269 71.080276 128.933823 79.052025 48.75552 84.078117 1740.82605 86.05471 34.428452 86.0942 49825.921875 86.104645 516.751831 86.15419 26.578808 86.36412 64.588959 86.369957 34.8759 86.433403 32.31913 86.613503 28.941689 86.656311 15.696408 86.996773 24.534359 87.090927 139.078049 87.61702 10.880149 91.05294 296.392059 105.068893 622.088867 105.073746 37.933907 119.047836 62.528511 119.084763 146.688202 154.989365 180.470169 171.024826 49.645691 175.043961 35.475983 196.021225 101.919296 196.027832 58.913891 197.022476 150.840775 197.029434 1996.209595 198.039459 111.839798 206.092636 24.297869 207.023926 106.232536 207.106262 163.433075 212.053345 81.222031 218.061646 205.41156 224.052475 337.651123 225.02507 58.310402 226.035507 29.134729 239.077133 2639.79248 239.112427 16.744574 247.047546 173.809296 247.054489 406.239075 254.063568 10747.475586 256.057068 212.329086 263.12915 117.631332 264.136322 144.390839 281.036591 53.365601 281.081207 92.175972 281.087555 24.315828 283.050964 47.568909 296.103271 20.282679 296.111664 1275.124146 296.121338 21.675737 END IONS BEGIN IONS TITLE=CCMSLIB00016269060 PEPMASS=397.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CI-1018 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2 INCHI=InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29) INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269060 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269060 SCANS=5165 78.030693 616.444885 80.046646 25.147913 91.053032 259.554016 104.046242 108.890999 106.027069 634.044373 115.053688 386.107269 116.048897 266.258759 117.06839 202.100601 128.062378 40.261017 129.056564 51.133278 131.071686 66.557472 142.063858 97.050171 143.072098 233.062363 144.080795 3121.093994 145.076767 71.487396 155.059631 91.031975 169.075394 132.140747 172.075302 773.630249 183.055969 77.941383 203.08432 39.855343 246.756821 44.175732 246.976837 38.267296 247.015427 12.143226 247.05336 48.213341 247.097382 67.663506 247.109711 81.438568 247.122879 42624.289062 247.138641 120.987457 247.579453 12.973837 247.588242 30.318529 248.0065 11.778403 248.109039 53.608673 248.147842 36.530716 248.265839 22.007574 248.27684 12.087166 248.299118 18.238131 248.474869 23.148878 248.739075 24.583973 248.777969 22.230478 248.955383 16.198334 249.133331 41.035126 249.213974 30.708982 249.623688 18.897709 249.973694 17.632683 259.084076 56.153084 260.093628 170.985229 261.096405 23.388462 274.765991 12.024285 275.097839 35.096111 275.118134 29786.464844 275.139282 44.953411 275.664703 50.146965 276.082855 16.668125 276.092896 24.877571 276.100372 30.964575 276.203461 14.7142 276.418854 29.028694 276.447571 23.517008 276.468811 10.115605 276.499451 11.427909 276.519196 25.157188 276.58548 11.365674 291.134705 148.10965 361.141113 42.755745 379.157532 112.25209 380.152008 66.837929 397.172821 62.654137 END IONS BEGIN IONS TITLE=CCMSLIB00016269061 PEPMASS=309.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bumadizone [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24) INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269061 SCANS=5166 40.923065 11.0 48.41814 11.0 93.02887 100.0 133.046249 113.0 147.689621 11.0 183.095474 113.0 244.612991 12.0 276.11734 74.0 299.743408 11.0 303.934631 11.0 618.1026 11.0 1056.193115 11.0 1101.667236 11.0 1222.901489 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269062 PEPMASS=344.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=356559-20-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1 INCHI=InChI=1S/C21H21N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h5-12H,1-4H3,(H,25,26) INCHIAUX=DKPQHFZUICCZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269062 SCANS=5167 39.015957 96.365089 41.032619 111.137512 57.066395 729.33197 65.035721 1462.223389 67.052193 76.817108 77.03669 841.586243 79.05233 1694.400146 79.06028 39.527683 89.037827 147.185043 92.048538 2646.97168 93.056992 104.108459 94.06414 156.354523 104.049622 226.148407 106.053856 76.198723 106.064651 5574.925293 107.406647 27.961874 110.059547 213.268753 115.039978 63.655441 116.049278 205.653717 117.043724 123.754066 119.06015 186.028183 124.074898 410.48587 129.044739 180.239578 131.061142 327.358246 132.066895 127.897003 133.075897 1872.232788 133.082016 113.258942 134.075256 70.719658 139.05455 41.15995 141.059967 49.413811 142.053314 88.336914 143.060349 397.478638 156.055984 374.044403 159.091019 99.693535 165.058258 84.114182 166.066055 82.941124 168.052765 51.205578 169.062134 309.441162 170.06871 123.553413 170.079178 71.253334 171.073746 147.778885 173.107742 289.235077 180.08197 273.007111 195.067154 121.841652 207.094543 212.454849 219.078278 356.116943 220.086075 214.350861 234.103195 980.68512 261.113708 6051.94043 288.111633 216.893814 288.124207 9451.751953 288.138306 35.869797 288.148499 101.108955 289.721863 14.920516 314.140594 1733.251953 315.13501 52.643303 328.135315 32.733292 328.156586 6341.255371 329.150269 161.09549 329.164032 9007.918945 329.188782 74.938881 329.272705 10.186255 330.176178 31.065819 330.755646 20.165096 343.908508 67.600189 344.066284 47.687469 344.088715 135.954285 344.127472 34.544331 344.1362 38.864952 344.158997 72.582916 344.187714 79964.570312 344.210266 1928.534912 344.65036 11.054402 344.727417 28.98534 344.737915 57.563511 344.819061 47.113373 344.946167 20.351 345.290955 36.611458 345.541504 36.560188 345.554321 36.205475 345.565796 43.559132 346.013153 22.198231 346.028046 31.866175 346.41153 16.785492 346.811188 21.028458 END IONS BEGIN IONS TITLE=CCMSLIB00016269063 PEPMASS=323.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=52156-73-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc3c(=O)cc(C(=O)O)oc3c2)-c2ccccc21 INCHI=InChI=1S/C19H14O5/c1-19(2)13-6-4-3-5-10(13)11-7-12-14(20)8-17(18(21)22)23-15(12)9-16(11)24-19/h3-9H,1-2H3,(H,21,22) INCHIAUX=AYXKVDRDWWQQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269063 SCANS=5168 43.013119 40.791744 68.99472 253.729538 69.068748 10.810961 91.053055 21.829594 115.00177 28.798908 128.061966 44.424427 141.069443 19.129328 141.073563 52.478142 151.053314 21.855309 152.062302 74.109093 155.086197 15.693293 165.070374 235.120911 167.086334 17.992422 169.067535 24.584772 179.083435 41.177338 181.102219 48.520027 190.075623 20.51635 191.084869 116.099937 193.063446 32.458645 194.074326 64.337021 209.095276 39.314056 211.075058 15.767679 281.079742 89.969849 283.060638 26.025627 293.044556 102.228577 294.050476 115.943321 294.058594 33.999928 295.093597 102.624748 295.103638 35.174263 305.080536 262.482483 306.078979 21.4 307.059082 194.947906 307.067017 40.814266 308.068024 1142.435913 323.081055 38.016144 323.091919 1919.848633 323.107635 34.593807 323.11618 42.01931 324.085907 58.966724 END IONS BEGIN IONS TITLE=CCMSLIB00016269064 PEPMASS=356.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)CCc1cc(OCCc2ccccc2)c(OC)cc1 INCHI=InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3 INCHIAUX=YBLIQJGXRLZBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269064 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269064 SCANS=5169 41.033348 111.350525 43.048893 323.07782 44.044003 579.037598 45.028187 112.950775 51.019672 112.093719 58.061836 328.609894 65.035606 353.503632 67.05127 105.433868 72.078728 2448.216553 77.036644 2496.252686 77.041748 51.941624 77.049179 74.560425 79.05265 4430.541504 79.058327 101.743828 79.063545 33.131668 83.047272 28.000458 86.088821 54.292675 86.095009 4972.61084 86.103271 84.803802 86.516617 19.344437 87.089668 20.105028 91.039574 34.692829 91.052963 11792.901367 91.063087 235.690094 92.021667 52.700775 93.068726 110.635544 95.048233 612.115479 95.05854 40.322617 103.053566 2730.663574 103.065598 94.425285 104.923073 35.804489 105.032043 29.696079 105.045036 72.300781 105.048973 34.237183 105.058456 23.753462 105.069283 44999.433594 105.081879 425.292358 105.155701 36.507511 105.366699 21.612078 105.375824 13.032719 105.521408 13.029544 105.528267 14.830317 105.540993 24.348911 105.639847 13.737227 105.745041 10.392667 105.765999 11.991318 105.803383 21.451172 105.835068 18.996201 105.872581 12.934504 105.956268 12.842583 105.987602 20.470028 106.037796 12.271823 106.053482 32.870064 106.079781 24.667284 106.1474 10.706858 106.186363 30.446177 106.229248 14.030685 106.250603 14.357921 106.831528 11.209181 107.04847 181.832764 108.056114 272.505249 114.116776 26.069418 114.127205 13592.483398 114.137856 162.413162 114.678413 18.556854 115.055283 60.108521 115.120094 23.924147 116.061951 40.778961 117.069023 714.391174 117.079414 29.517677 118.040215 95.145493 119.048752 4633.910645 119.059868 34.756191 119.085464 2524.599609 119.088753 20.343699 119.095909 20.098022 121.064743 150.587982 122.068993 40.893986 123.0802 561.623535 129.071564 131.238266 131.08522 496.942963 132.09079 45.378555 136.051605 1003.30011 137.055847 34.131016 141.069443 45.398071 145.062744 16.084236 149.05986 110.797867 150.068222 31.599272 150.88974 24.16312 151.075317 6465.91748 151.083939 23.807272 151.090088 21.833075 152.062592 19.22208 155.086197 43.297466 163.076813 168.734253 165.070786 99.75296 166.077667 27.618019 167.084824 125.292717 177.094162 103.037186 180.092484 43.905102 194.073441 68.48922 195.07962 192.747238 195.117126 96.570389 196.119064 29.646967 204.09436 19.624886 207.078415 62.338764 223.112061 250.786972 226.097809 31.39876 255.123489 43.596195 255.138275 7717.553223 255.153305 13.523631 255.1604 25.407352 256.133698 30.239561 256.154877 21.818621 257.153656 31.698114 356.258728 1191.007812 356.288452 40.957111 357.257111 15.793334 END IONS BEGIN IONS TITLE=CCMSLIB00016269065 PEPMASS=586.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SMP-797 anhydrous free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cc(OCCCO)ccc2)c2c1nccc2 INCHI=InChI=1S/C34H43N5O4/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42) INCHIAUX=HNRUUMLUBDTZHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269065 SCANS=5170 57.066151 72.492401 135.05545 63.919342 150.113968 67.650787 193.170044 350.088776 193.177368 29.507042 236.08284 54.54525 236.089005 19.348719 252.073547 42.76429 253.083298 28.510303 254.085693 14.676229 254.092087 109.871658 266.094025 52.062157 280.073547 60.925823 281.076569 47.332024 294.121033 118.661682 310.156952 33.365288 312.121552 36.764767 312.1297 21.152782 312.134552 2553.991455 312.144775 93.981178 312.157928 30.616646 313.127747 39.509388 313.133911 10.362772 314.133698 19.797552 320.105835 49.607056 336.134857 115.329636 338.112335 175.989853 350.188843 20.383526 368.179382 36.335049 368.197235 17466.837891 368.219666 127.621223 368.248291 20.6105 369.176239 32.186371 369.657074 10.290686 369.736877 10.155672 370.144073 20.925104 370.187866 13.129899 370.249878 14.683919 394.176605 951.257507 395.188171 29.873487 END IONS BEGIN IONS TITLE=CCMSLIB00016269066 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-670 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1 INCHI=InChI=1S/C19H23N3O2/c1-15-5-4-6-17(13-15)19(23)20-14-21-11-8-16(9-12-21)18-7-2-3-10-22(18)24/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,20,23) INCHIAUX=PUMMPCXNEPHBNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269066 SCANS=5171 77.037033 184.256409 78.032135 1072.341675 80.047676 243.110306 82.063431 2460.384277 91.053391 903.304321 93.056114 907.511353 96.079567 745.658142 104.04834 115.366226 105.056175 1003.927734 117.057495 3061.362793 118.064224 3301.459473 119.04834 673.267395 119.058861 153.914536 120.080826 1029.433594 130.06517 1338.116821 131.060349 423.986938 132.080566 9817.624023 132.092987 262.268677 134.059311 3626.135498 134.069305 103.792778 136.074295 145.499924 142.064377 119.3414 143.072205 462.281067 144.080643 3477.523438 144.094635 93.926949 145.075974 789.255432 148.075455 3966.852539 156.084274 97.109505 159.092529 982.029297 160.075226 101.048859 161.949478 49.097565 162.091232 11800.25293 162.10405 269.910461 173.107956 1296.521973 173.118484 144.243988 174.114883 5017.098633 174.122787 150.631973 179.118454 347.320984 191.118027 13331.347656 191.133148 119.012413 END IONS BEGIN IONS TITLE=CCMSLIB00016269067 PEPMASS=348.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-670 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)ccc1 INCHI=InChI=1S/C19H23N3O2/c1-15-5-4-6-17(13-15)19(23)20-14-21-11-8-16(9-12-21)18-7-2-3-10-22(18)24/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,20,23) INCHIAUX=PUMMPCXNEPHBNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269067 SCANS=5172 93.05674 206.775604 117.056915 133.36441 118.066612 152.764969 130.065292 141.990738 132.079712 610.420654 134.059784 369.133087 144.080673 194.508499 148.075912 281.515198 159.095642 107.771095 162.091019 1001.546326 173.108902 270.504272 191.118042 1103.970581 191.13649 12.034548 213.099304 34.505291 END IONS BEGIN IONS TITLE=CCMSLIB00016269068 PEPMASS=591.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161688 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1 INCHI=InChI=1S/C29H40N6O6/c1-18(2)33-25(37)16-31-29(41)24(15-20-8-6-5-7-9-20)35(4)26(38)17-32-27(39)19(3)34-28(40)23(30)14-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,37)(H,34,40) INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269068 SCANS=5173 109.048752 65.626366 169.062088 88.904335 300.166809 99.761681 357.186157 122.839264 428.226227 103.03849 484.227905 110.744705 484.245361 258.663177 573.275757 46.520878 591.290771 4422.729004 591.317749 92.897308 592.272461 249.72821 END IONS BEGIN IONS TITLE=CCMSLIB00016269069 PEPMASS=569.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161688 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1 INCHI=InChI=1S/C29H40N6O6/c1-18(2)33-25(37)16-31-29(41)24(15-20-8-6-5-7-9-20)35(4)26(38)17-32-27(39)19(3)34-28(40)23(30)14-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,37)(H,34,40) INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269069 SCANS=5174 42.028675 152.727448 44.04422 102.487587 60.077564 46.641502 89.073135 82.958054 91.053413 577.847839 93.068344 117.318481 99.055099 167.745209 101.070236 278.301666 105.069023 182.461227 107.049355 116.453995 111.054276 85.386818 115.051399 21.071262 117.058235 63.096893 117.070946 102.432487 117.102791 138.112213 119.048378 1023.730469 119.072601 794.398682 129.06601 438.430267 132.081009 266.578156 134.006683 30.160852 134.078629 68.158958 134.087479 123.624596 134.096268 55293.179688 134.110352 316.166443 134.730469 18.110683 134.815689 25.438335 135.150391 14.764831 135.165405 18.686769 135.281586 13.206791 135.617157 22.881804 135.687592 23.311514 135.986099 13.668705 136.053238 40.393475 136.060349 24.65963 136.075684 25494.048828 136.088333 188.438126 136.287628 20.51532 136.771118 13.898139 136.830688 20.870193 136.938721 10.572453 137.043884 14.417957 137.068436 57.125229 137.089661 97.310287 138.088593 67.462654 139.049728 96.157059 143.044357 84.42038 144.079803 65.522247 146.100616 46.095795 147.043625 80.550499 148.073059 103.902206 158.096313 167.920135 162.091583 533.628906 173.107147 55.211998 185.106613 50.120636 191.118179 4520.012695 191.125336 122.741234 201.100479 105.964401 202.083725 328.637787 202.088654 81.808174 207.113083 4008.655273 217.130096 33.710674 219.112976 4603.558594 221.172714 18.344221 235.093048 59.716698 235.107971 5454.168457 235.120514 165.546097 235.128418 66.288658 247.106552 365.310211 249.089478 48.476555 258.127319 33.632828 262.155823 356.118347 264.137207 36.568356 272.141602 67.412987 273.124603 317.597229 278.186157 1350.072876 288.164948 19.630531 288.171936 58.330215 289.182922 71.925201 290.149841 1763.440308 290.158539 59.864185 291.147705 52.813217 292.12912 4118.977051 292.144043 102.494408 297.157349 176.612259 297.162903 418.417542 300.171692 501.593933 300.183167 95.094116 317.193604 37.88945 318.145203 277.437103 325.153412 23.625132 325.15799 292.300171 329.158081 28.837868 337.153259 20.824497 364.16275 197.751022 365.170563 40.75267 376.167908 86.379974 382.174561 361.436005 396.190399 562.327393 408.218079 43.003376 425.213165 110.44619 425.223328 80.189636 453.213409 846.804504 492.221191 456.841034 551.292908 21.233328 551.300903 298.709381 552.312317 35.394939 END IONS BEGIN IONS TITLE=CCMSLIB00016269070 PEPMASS=287.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161425 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OC(=O)c1c[nH]c2ccccc12)C1CCCCN1C INCHI=InChI=1S/C17H22N2O2/c1-12(16-9-5-6-10-19(16)2)21-17(20)14-11-18-15-8-4-3-7-13(14)15/h3-4,7-8,11-12,16,18H,5-6,9-10H2,1-2H3 INCHIAUX=NGXAYDNHWQSDSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269070 SCANS=5175 39.016712 154.758926 41.032722 220.657227 42.027725 303.242004 43.011852 82.97612 44.044178 1324.60498 53.035057 172.542358 55.050564 1290.250732 56.046036 694.858643 58.061836 1150.483398 67.051559 1547.829346 68.046501 467.35379 69.067406 502.695984 70.062584 3370.813477 71.071037 338.048431 82.063499 947.008972 83.084473 369.338989 84.079529 1268.46167 89.036552 521.270142 89.040199 105.122345 91.053871 99.207916 93.069283 379.667877 95.084366 2123.373047 96.079826 1991.501465 96.091194 122.725571 98.095512 7653.097656 98.112869 63.373169 110.095612 327.321411 111.1035 2052.165283 116.048851 3923.929688 116.058571 42.334862 122.095222 41.334629 124.111404 628.525269 126.127472 28377.164062 126.136925 100.328949 126.140656 119.188484 126.974579 19.568359 127.062134 28.400898 127.121849 84.879112 144.044235 12222.730469 144.052582 163.988541 144.137863 3633.523682 144.15065 101.036919 144.817581 20.519411 145.038666 69.960655 145.133102 29.990612 287.174591 46.419327 287.180786 46.057495 END IONS BEGIN IONS TITLE=CCMSLIB00016269071 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=113759-19-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc(C(C)c2cc(F)c(-c3ccccc3)cc2)cs1 INCHI=InChI=1S/C18H17FN2S/c1-12(17-11-22-18(20-2)21-17)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21) INCHIAUX=ZTFDMDJGJVUYQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269071 SCANS=5176 42.028225 240.736328 43.025059 160.529541 44.974102 3108.885254 53.033459 148.149887 54.027721 158.330414 56.046204 587.809631 57.041157 1129.592041 58.991413 108.131294 59.986034 164.868713 61.006699 107.23085 65.035103 119.665207 67.038925 2859.75708 72.995224 123.909195 73.008453 749.747253 74.003761 1312.967163 81.042862 433.072205 82.993004 298.713348 84.001251 689.427673 85.009209 9963.751953 85.018135 277.069061 86.005486 185.408096 89.015099 92.171776 94.050568 141.917953 96.067291 878.40155 99.012756 1356.526978 100.020561 8234.319336 103.053963 105.741798 108.066689 377.298553 109.000099 79.832603 110.004578 863.314026 114.036461 130.225388 115.033325 109.027351 125.017433 442.979218 126.024193 12950.448242 126.038612 108.76915 141.017212 37.135666 141.03363 140.349014 141.047638 44500.777344 141.062714 304.341705 142.324432 28.565645 153.070114 177.692566 176.062683 97.728668 177.069626 180.923416 178.078278 1955.581299 179.085403 2508.501465 183.059021 841.979675 197.075638 445.587524 199.091888 4368.0625 209.074478 127.882927 224.08609 339.602478 238.103989 292.091949 272.088745 579.780273 298.092041 383.572021 313.116425 4227.522949 314.134247 57.828228 END IONS BEGIN IONS TITLE=CCMSLIB00016269072 PEPMASS=315.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bromfenac [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269072 SCANS=5177 84.959007 99.0 87.043358 114.0 101.951973 141.0 124.748337 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269073 PEPMASS=334.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bromfenac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19) INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269073 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269073 SCANS=5178 51.018555 36.744972 77.036919 1469.618408 89.036415 69.102097 95.048103 26.883858 104.048813 1986.771729 105.045883 33.768066 132.044022 3574.702148 132.052139 70.973076 141.068741 45.083061 152.063522 60.422329 154.949509 293.260254 160.039825 236.885834 178.052277 116.560112 180.080032 609.367493 182.943817 799.213135 182.953278 164.694275 208.07634 536.365723 209.083908 1120.186768 260.008087 51.652657 286.991608 54.205853 287.991791 106.681747 288.001312 8095.118652 288.012634 76.931877 288.992767 50.328529 289.999817 1538.937256 315.996185 351.222626 END IONS BEGIN IONS TITLE=CCMSLIB00016269074 PEPMASS=349.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bumadizone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24) INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269074 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269074 SCANS=5179 77.037354 117.839302 93.059647 140.522278 105.032707 641.986877 108.989044 495.384247 115.03904 1138.867798 137.057663 245.644989 156.041962 174.216187 158.050766 78.837112 214.048599 260.118347 215.041153 113.799126 END IONS BEGIN IONS TITLE=CCMSLIB00016269075 PEPMASS=465.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lapisteride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(C)(C)NC(=O)C2CCC3C4CCC5NC(=O)C=CC5(C)C4CCC23C)cc1 INCHI=InChI=1S/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33) INCHIAUX=NAGKTIAFDQEFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269075 SCANS=5180 39.016502 251.452942 41.03315 337.727875 55.051052 228.844727 67.05143 297.745361 69.030777 4007.963623 69.037468 125.804848 77.036598 428.031525 81.069214 106.274933 91.052895 1333.721924 93.068779 1090.355835 94.039871 358.579681 95.084572 792.53363 96.043091 245.562714 97.099586 124.294876 98.058929 880.719116 107.04808 190.931595 107.085037 465.447174 108.08007 81.274933 109.063957 3865.054688 117.07048 79.713699 119.085785 262.054047 121.064209 9219.883789 121.075104 177.461517 121.101196 155.66095 122.059288 392.491333 133.064194 174.756393 133.100067 428.464325 145.099197 231.14241 149.095978 42863.605469 149.10527 210.18956 149.80162 17.394594 150.114182 16.039888 175.14743 381.266357 185.131088 194.210815 187.149185 456.989929 197.132355 85.474373 249.199692 193.811935 255.174316 219.632431 317.224213 732.676636 397.285522 11132.151367 423.29895 140.800568 465.312164 37171.597656 465.339569 283.273438 466.375946 33.725071 466.492157 13.82479 467.040985 39.310532 END IONS BEGIN IONS TITLE=CCMSLIB00016269076 PEPMASS=327.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=verilopam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2CCN(CCc3ccc(N)cc3)CCc2c1 INCHI=InChI=1S/C20H26N2O2/c1-23-19-13-16-8-11-22(12-9-17(16)14-20(19)24-2)10-7-15-3-5-18(21)6-4-15/h3-6,13-14H,7-12,21H2,1-2H3 INCHIAUX=BTCHMHMCMKZOQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269076 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269076 SCANS=5181 42.033943 433.46936 44.049324 74.854088 54.03376 150.608749 65.038689 177.885757 67.054573 223.900787 77.038513 4523.97168 79.053596 1073.142822 80.04863 398.437592 81.055183 117.474876 91.054161 1654.435547 92.048904 836.149292 93.0569 2846.294189 93.069725 2963.067627 94.065147 3539.96875 95.049606 107.421967 102.046402 354.613617 103.020958 91.963112 103.053925 11343.769531 104.046936 33.815731 105.040512 127.780365 118.064751 2187.574951 118.073265 59.496826 120.037354 166.895126 120.080505 83530.296875 120.094521 683.129944 120.398804 68.869911 120.405693 50.419594 120.701797 37.504574 120.91803 13.590219 120.926727 41.62677 121.020821 36.707634 121.045822 11.283199 121.064407 159.801056 121.673073 24.873962 160.086792 168.333939 220.132874 169.127502 234.145645 100.841225 327.206635 1997.727783 END IONS BEGIN IONS TITLE=CCMSLIB00016269077 PEPMASS=350.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1241914-87-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1 INCHI=InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25) INCHIAUX=DCRWIATZWHLIPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269077 SCANS=5182 42.03405 95.131561 51.022888 72.530731 53.038559 1278.720947 54.033588 98.50193 56.049072 152.620087 68.049316 74.545082 77.038681 145.179901 80.048668 86.192604 81.044403 189.301285 95.028984 49.095615 96.054909 434.281677 97.044922 21.60359 106.064766 37.906136 107.029373 61.921669 108.037827 284.614655 108.055344 109.687683 109.043945 817.612732 118.065102 36.111076 122.040146 134.613632 123.02446 207.693176 124.055283 297.964996 129.046371 134.696167 134.043198 104.169312 135.047455 69.129089 136.050873 29.157717 143.072174 22.220425 147.036911 74.671562 148.053833 89.875214 149.052063 193.400162 168.068024 26.317999 169.07663 39.348965 184.089706 22.847992 198.074905 24.382069 204.096283 59.259632 205.077789 43.013863 208.057755 92.545731 210.067871 44.379074 211.079056 204.595734 223.066757 286.506836 225.082397 955.829834 225.099411 45.438534 230.093811 57.916794 235.06665 379.717499 236.074097 1043.51709 237.072937 79.538643 241.073807 51.719822 247.067871 179.262726 250.077927 514.929199 250.098755 45.414417 251.098633 61.469387 252.093338 3040.48291 252.107742 69.883179 259.077759 51.369987 261.076996 25.684765 261.084595 53.715767 262.078552 175.787354 264.092804 1081.513672 271.094666 42.474899 275.083801 117.026253 276.080902 195.597046 276.094055 94.881874 277.086853 243.145462 277.090668 118.049988 277.116974 90.494606 278.11084 39.343555 284.118683 52.969261 287.088715 148.3172 287.097137 398.038391 288.093109 426.7258 288.105103 49.177425 291.1026 692.844849 291.117096 99.331749 303.106567 58.365723 303.115112 79.947327 304.126495 307.752594 306.121857 42.153572 312.123993 85.775841 312.129852 23.018847 315.102936 105.016762 315.108215 529.062622 316.0979 23.9242 331.121002 144.094284 332.037598 17.869289 332.053864 13.333014 332.072693 15.185025 332.108551 111.929939 332.119537 49.012657 332.130859 31277.925781 332.154419 202.60881 332.298248 19.134697 332.661102 27.252111 333.433716 15.702947 333.82431 25.340292 333.851624 26.758987 334.121368 36.477757 350.141785 143.508224 END IONS BEGIN IONS TITLE=CCMSLIB00016269078 PEPMASS=316.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clociguanil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)N=C(N)N=C(N)N1OCc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C12H15Cl2N5O/c1-12(2)18-10(15)17-11(16)19(12)20-6-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18) INCHIAUX=XDTNOYLBDDCJSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269078 SCANS=5183 42.033768 200.716766 43.029293 214.171738 56.049828 397.376587 57.060253 93.640816 58.040581 381.702972 58.065243 3535.766846 68.024139 449.201202 69.006897 73.266998 71.058716 100.82737 75.043083 242.191818 82.039062 264.936646 83.033989 31.383875 83.060326 754.273132 83.065819 92.739998 85.050156 593.146545 98.070869 623.018066 100.038017 1136.967407 100.060928 566.589355 108.984741 423.512604 110.999496 613.829285 122.999458 74.177597 123.003479 40.430317 123.065659 119.982605 125.045792 1215.038452 125.069221 1280.283081 125.081688 130.035538 129.009628 123.426422 139.007034 106.731522 140.091537 396.121704 142.072205 4233.217773 142.079941 240.747162 144.960022 336.403442 157.095169 3809.905029 157.109604 39.904606 158.976303 4102.313477 160.972412 192.80455 172.969376 257.746002 174.971085 1066.46814 186.9832 258.813202 259.014496 417.163147 261.012756 67.84153 END IONS BEGIN IONS TITLE=CCMSLIB00016269079 PEPMASS=469.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-794833 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nccc(Oc2c(F)cc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2)c1Cl INCHI=InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32) INCHIAUX=PDYXPCKITKHFOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269079 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269079 SCANS=5184 93.044479 877.01825 109.040085 157.740891 111.047722 277.882202 115.006599 212.469894 127.041893 531.277771 128.013931 3523.308594 128.023193 40.023907 128.92186 34.060188 130.009796 601.44812 133.04509 1687.669434 142.060028 103.006729 145.043396 200.937881 158.038727 90.687431 160.00145 63.031528 160.056 1328.633667 161.039566 101.731331 162.072357 74.636406 172.056351 482.433411 188.051208 271.709808 190.066528 1098.640869 216.045532 11099.334961 216.056625 109.831902 216.9702 78.226357 217.067001 40.248756 217.091095 48.080223 234.055344 564.681763 234.062973 188.117538 254.048859 16148.151367 254.067642 69.557297 255.042664 131.428543 256.057983 85.407112 280.028717 2483.568115 451.077545 1695.167847 469.088135 4104.470215 END IONS BEGIN IONS TITLE=CCMSLIB00016269080 PEPMASS=310.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benproperine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1Cc1ccccc1)N1CCCCC1 INCHI=InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3 INCHIAUX=JTUQXGZRVLWBCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269080 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269080 SCANS=5185 37.007423 27.564068 39.023064 147.340607 41.039024 507.04248 42.033676 104.563065 43.017879 44.61887 43.042049 108.670563 44.056431 13.113422 54.034584 32.875832 55.017963 255.113007 55.053867 715.466858 55.061207 44.522984 56.049492 479.256836 57.070053 34.227406 58.065235 866.408508 58.072563 16.18886 65.038239 206.612518 67.05407 213.553055 69.069962 1821.393799 69.078011 55.574528 70.064987 1370.738647 72.081345 417.798981 77.038132 742.000549 77.050232 17.372946 79.054123 361.375977 84.053696 27.684488 84.072319 19.228836 84.080688 8397.021484 84.089874 37.069302 84.646828 15.33001 85.088188 1715.225586 86.096291 3000.978271 86.103203 58.788944 86.108345 30.020189 87.10318 26.875685 91.054024 12328.28125 91.061836 110.874748 91.06649 62.1175 96.080826 314.828461 98.096268 367.741577 105.068947 56.858799 107.049133 1541.861572 107.063339 28.715544 111.104141 167.791046 115.053764 191.311737 119.086098 1045.208496 124.110886 469.601349 126.110703 10.554575 126.127472 11370.268555 126.13636 67.233582 126.149216 12.973911 126.591553 12.137631 126.858299 14.992657 126.931557 14.474796 127.124176 46.675571 128.064133 61.386806 129.069107 212.776718 131.085495 227.909225 132.05603 65.698936 141.068436 30.450718 147.080383 489.483154 152.060699 315.20459 153.070175 432.367676 154.078568 152.857285 155.085754 521.82135 165.069839 1084.931519 167.086304 24.733263 168.057037 71.353699 176.110275 56.449158 177.115402 32.878307 181.065079 63.490353 183.08017 740.118225 184.079208 29.850378 193.076553 29.33143 232.170807 18.336401 310.216858 7091.29248 310.234009 64.936974 310.241669 35.627941 310.357269 17.179972 311.229553 157.701355 END IONS BEGIN IONS TITLE=CCMSLIB00016269081 PEPMASS=517.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB-743921 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1 INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3 INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269081 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269081 SCANS=5187 43.598877 46.598305 58.065659 119.748161 65.039024 273.406494 86.098282 116.883507 91.054024 4747.397949 91.067284 48.91069 93.069099 186.736374 94.073662 37.83165 105.069382 811.799438 109.064011 276.911163 118.922005 68.713409 119.019722 47.754398 119.048927 47184.699219 119.061386 647.619568 119.085526 1266.22583 119.185913 28.246666 119.373695 23.261276 119.621109 33.153584 119.776306 28.796221 120.012466 28.792921 120.033005 36.129543 120.270317 18.407431 126.994804 87.526649 129.069489 140.081314 131.087051 162.759293 148.07489 308.05484 154.989746 2710.840088 156.984802 308.550201 165.00885 65.592949 176.106903 29621.841797 176.121552 169.505325 177.125992 108.521835 177.377075 10.640292 181.006668 137.408859 185.0905 72.68399 193.00502 597.240112 193.133057 1318.952148 207.020554 763.180786 211.016235 78.329025 212.079865 74.579903 219.021179 157.303879 219.058487 223.352127 221.038513 183.07753 231.017624 12.964321 232.029251 126.541412 247.009613 34.67091 247.052414 3977.175537 247.180557 354.055054 271.052429 486.815613 281.037842 327.158813 282.044952 901.734741 283.0336 137.023315 291.100311 189.253159 295.05249 63.097725 296.060425 28.096432 297.106506 101.458031 299.068512 75.470337 300.073547 63.841331 325.09903 6592.509277 325.112671 14.925261 326.090759 42.165764 327.530273 21.785686 340.110535 113.526466 363.242676 128.214096 382.15564 219.335052 383.113708 56.556698 410.151642 47.678768 474.171753 634.97644 476.153198 83.585312 500.197083 130.501495 500.203888 42.229904 517.218689 228.124863 518.229309 119.540123 END IONS BEGIN IONS TITLE=CCMSLIB00016269082 PEPMASS=424.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PXL770 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2c(c(O)c1-c1ccccc1)c(-c1c(O)c3c(cc1)CCCC3)c(Cl)s2 INCHI=InChI=1S/C23H18ClNO3S/c24-21-17(15-11-10-12-6-4-5-9-14(12)19(15)26)18-20(27)16(13-7-2-1-3-8-13)22(28)25-23(18)29-21/h1-3,7-8,10-11,26H,4-6,9H2,(H2,25,27,28) INCHIAUX=KPNBBJGVCJQHBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269082 SCANS=5188 89.038048 1743.41626 91.053993 509.798035 117.033783 1457.010864 145.029099 764.455261 175.059891 159.132736 183.078354 181.685669 360.10434 248.282455 370.090698 181.878738 372.10318 229.631378 388.10141 1198.966309 424.076935 5430.899414 END IONS BEGIN IONS TITLE=CCMSLIB00016269083 PEPMASS=397.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LBM-415 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O INCHI=InChI=1S/C18H25FN4O5/c1-2-3-5-13(10-21(27)12-24)18(26)22-9-4-6-15(22)17(25)20-16-8-7-14(19)11-23(16)28/h7-8,11-13,15,27-28H,2-6,9-10H2,1H3 INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269083 SCANS=5189 55.054832 733.349731 55.062943 40.690845 69.033066 594.053406 69.037956 55.670033 70.06501 6073.757324 71.062271 26.220505 83.084991 100.225327 111.080002 804.817261 112.043388 203.480942 129.045273 492.524963 129.051575 25.232885 139.032089 42.481632 172.097672 143.921387 180.136597 394.328247 196.132339 95.553726 208.089127 57.665287 208.133224 52.93597 269.148895 133.551208 END IONS BEGIN IONS TITLE=CCMSLIB00016269085 PEPMASS=378.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HQL-79 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(OC2CCN(CCCc3n[nH]nn3)CC2)c2ccccc2)cc1 INCHI=InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26) INCHIAUX=TZQGXAHOROZEKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269085 SCANS=5191 70.065102 284.462921 85.075722 491.069061 96.081154 446.400635 114.092491 207.523911 152.062256 5132.015137 165.069443 3335.493652 167.085205 26848.056641 167.10141 158.203506 END IONS BEGIN IONS TITLE=CCMSLIB00016269086 PEPMASS=456.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Flezelastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1 INCHI=InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2 INCHIAUX=HQFSNUYUXXPVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269086 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269086 SCANS=5192 79.053558 86.452209 105.069138 1332.587769 148.110703 179.156784 159.055328 80.98204 174.126892 81.769463 202.159866 895.363159 338.134003 63.385117 456.243256 434.696686 END IONS BEGIN IONS TITLE=CCMSLIB00016269087 PEPMASS=327.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bumadizone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24) INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269087 SCANS=5193 34.807285 61.225487 37.007996 107.937889 39.02338 251.965408 41.038563 714.724609 43.016346 98.351578 43.054806 307.795929 45.033833 175.764755 55.017895 390.216705 55.054646 578.460083 57.069912 783.099976 59.049259 76.193504 65.038261 3201.456787 68.996567 482.193665 69.033226 98.013191 69.069565 2251.939209 69.078712 243.529663 73.064186 391.045044 77.039116 561.808472 80.049103 435.367584 80.05629 62.120365 92.049278 4950.585449 92.089783 48.521389 93.034103 178.09111 93.047508 107.444969 93.056931 23479.171875 93.066437 168.700546 94.040916 363.247955 94.055077 159.736252 94.070908 47.348644 94.077225 116.731735 104.049049 167.972595 105.043533 50.059376 105.057549 306.821136 107.060188 1126.751709 119.061073 93.172859 120.044937 655.106079 125.05941 398.874268 130.065598 207.406174 132.043762 294.897949 133.039169 242.184433 133.051971 1384.78479 139.053528 134.082062 146.058853 198.775452 158.102814 105.099159 161.046402 350.504303 166.064987 1230.90686 167.082733 64.51413 168.080521 3977.739502 168.093231 65.738319 169.069275 79.074249 174.056778 173.103363 179.057983 158.679581 182.084473 941.44873 183.091263 1515.568115 185.107956 3757.039062 188.107941 469.755554 190.118225 114.273613 193.075562 877.175232 194.059692 586.781494 195.095108 257.902832 197.106812 98.937668 207.092209 532.003235 211.086639 4746.963379 211.115021 39.893856 233.104904 70.581352 235.086899 230.184082 249.101334 97.177414 253.096451 996.80542 263.153046 593.628723 281.168732 154.175629 309.161316 949.320068 END IONS BEGIN IONS TITLE=CCMSLIB00016269088 PEPMASS=376.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163378 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(F)cc(C(CCNCC2CCCCC2)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C24H38FNO/c1-18-9-10-20(15-23(18)25)22(21-12-14-27-24(2,3)16-21)11-13-26-17-19-7-5-4-6-8-19/h9-10,15,19,21-22,26H,4-8,11-14,16-17H2,1-3H3 INCHIAUX=MWWRVAIHHJORAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269088 SCANS=5194 39.023582 297.292694 41.039036 870.726135 43.054062 226.016113 44.049706 2051.193604 53.038841 407.261414 55.054199 16450.042969 55.062351 44.114677 57.069946 427.484222 59.04958 311.449371 67.054192 1843.18689 69.069878 3039.526611 71.04808 87.751495 77.038246 597.235168 79.054184 532.064209 81.069595 593.657715 83.085541 641.866333 91.053902 847.915649 93.069962 963.053528 95.085464 1340.732422 97.100769 3360.595703 101.040504 48.808128 103.054131 637.942749 105.069817 86.325577 107.08474 921.948547 109.043961 795.635742 109.1008 2303.463623 111.060051 120.997131 114.127625 1085.696289 114.134285 103.484665 115.054382 374.554626 117.070732 773.01532 121.100273 214.648071 123.060104 20071.958984 123.072502 157.532639 126.127716 1941.563843 126.142975 56.726711 128.059784 83.07621 129.069061 407.097809 133.042877 62.355774 134.052032 105.783081 135.060333 601.05542 135.116928 419.404755 137.038849 51.552723 137.075836 4919.722656 139.055283 96.921547 140.143814 197.750092 146.052322 579.064819 149.076172 5403.537109 149.084381 187.550903 151.091476 1034.882812 153.127243 146.856567 158.104324 84.947647 159.060547 132.394257 160.068832 688.168945 161.076279 2667.351074 163.091599 2773.345703 173.078781 63.751244 174.084534 554.60376 175.091782 2073.027832 175.110916 17.983576 176.077728 37.995075 177.106644 1134.843262 180.118607 784.66217 188.098358 94.530876 189.10817 3618.44165 191.124603 400.147308 203.122787 1120.147583 207.117386 91.373512 216.132614 70.082764 217.138824 1403.172852 233.168076 72.894249 235.148422 90.636848 245.169678 526.369141 262.192902 101.656418 263.182739 83.265114 280.207275 777.779541 358.289856 215.297241 376.300934 26095.642578 376.323578 133.603973 377.557861 11.888852 377.647736 31.795422 377.666107 17.413437 378.80545 11.5429 END IONS BEGIN IONS TITLE=CCMSLIB00016269089 PEPMASS=377.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=thiamphenicol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1 INCHI=InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) INCHIAUX=OTVAEFIXJLOWRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269089 SCANS=5195 118.061844 111.323318 245.004974 88.629807 311.985413 389.462128 379.992432 93.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016269090 PEPMASS=338.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=thiamphenicol [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1 INCHI=InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18) INCHIAUX=OTVAEFIXJLOWRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269090 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269090 SCANS=5196 78.985046 170.886353 82.945168 572.920288 118.066528 225.991119 198.059784 204.345047 END IONS BEGIN IONS TITLE=CCMSLIB00016269091 PEPMASS=383.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pnu-176798 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ncc(C#N)s3)cc2)C(=O)O1 INCHI=InChI=1S/C16H13FN4O3S/c1-9(22)19-6-11-8-21(16(23)24-11)10-2-3-13(14(17)4-10)15-20-7-12(5-18)25-15/h2-4,7,11H,6,8H2,1H3,(H,19,22) INCHIAUX=FGUCVLMMGZZQBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269091 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269091 SCANS=5197 77.039215 65.933517 102.046463 35.660866 103.055244 221.106781 110.059387 30.200848 121.045525 26.544287 123.059357 327.470825 129.069458 38.621025 130.064316 32.332371 150.070999 34.566517 201.077698 27.920216 216.105087 39.09597 218.105347 56.866531 233.132111 17.941601 243.112823 141.153732 355.183868 72.543083 365.166016 82.893616 382.187714 19.420713 382.197205 37.656582 383.193573 75.786018 END IONS BEGIN IONS TITLE=CCMSLIB00016269092 PEPMASS=320.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dimebolin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1 INCHI=InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3 INCHIAUX=JNODQFNWMXFMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269092 SCANS=5198 44.055683 194.945999 77.040588 279.134064 92.050781 450.557556 93.071342 111.706024 118.065643 77.813705 120.081451 4553.205078 143.073029 142.01944 158.098145 423.093018 171.10434 125.09288 262.147247 603.397278 277.169769 2796.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016269093 PEPMASS=414.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-1940 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)Nc1cc2c(cc1)n(CC1CCC(F)(F)CC1)c(C(C)(C)C)n2 INCHI=InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3 INCHIAUX=ZAGGGZCIFUQHOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269093 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269093 SCANS=5199 39.030731 53.940536 47.035648 239.901382 53.043713 302.9758 55.059456 66.078072 59.033237 109.140144 67.057915 335.483673 67.065529 46.989994 69.073395 126.774124 73.047646 1906.743042 77.041435 1039.814331 77.048103 29.558258 85.047134 314.072601 91.036209 96.319168 91.056152 1882.319702 91.577606 24.50676 93.071358 4517.137207 93.081459 96.301682 105.044701 129.628693 113.076668 5626.268555 113.085159 71.755775 133.063828 261.32312 133.070084 33.626186 146.07074 104.555923 146.082336 187.142776 160.084595 64.383804 173.094742 2986.623291 174.047104 11.877794 174.092194 149.143356 174.102219 3053.581543 174.11731 59.301926 174.505325 36.552841 188.108826 48.997929 188.118225 6696.738281 188.146164 69.787987 189.125961 6837.373047 189.14119 78.61274 190.123627 105.836411 190.886932 21.412756 191.118927 13.550807 202.138229 66.405907 218.162964 111.38382 245.132462 68.409752 264.133026 43.579884 265.138947 101.630142 267.101318 67.491554 282.126678 3338.800049 282.158539 24.07679 284.12085 96.927834 301.19809 55.371414 306.177612 82.738304 320.19516 209.355865 321.182434 66.319496 321.201477 21423.609375 321.212006 50.481617 321.218658 90.494698 321.227844 69.09079 322.682983 24.336399 322.85968 29.527483 323.001862 15.445958 323.202698 59.529972 323.62326 10.381902 350.241516 125.488838 351.245361 145.926514 358.143341 28.298458 394.200043 71.338425 413.798431 16.284348 414.182953 44.017273 414.202698 30896.755859 414.227753 152.68335 415.023895 10.032792 415.15097 11.066181 415.160583 22.082186 415.472321 11.785969 415.497467 11.984233 415.625305 14.695973 415.905914 22.565338 415.960175 22.058014 416.210297 109.024368 416.435211 12.12765 416.616058 39.06292 416.82312 17.839775 END IONS BEGIN IONS TITLE=CCMSLIB00016269094 PEPMASS=377.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=7-Ethylcamptothecin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccccc12 INCHI=InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3 INCHIAUX=MYQKIWCVEPUPIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269094 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269094 SCANS=5200 57.038193 234.643814 168.069046 40.485001 195.091431 68.179825 196.101776 257.63739 209.109665 63.429771 219.096695 58.599964 233.106094 149.859589 247.119797 64.071991 248.13121 360.774963 249.139771 48.84354 261.101532 40.812775 263.117798 70.641884 276.124603 240.92099 276.131042 55.391895 277.133728 320.589508 277.171112 16.647182 279.149567 53.82785 303.116516 44.678383 303.148438 32.091038 304.117828 93.166542 305.166168 217.027847 318.143524 54.051723 331.142975 121.495827 332.156403 96.343697 333.056519 47.019482 333.159637 5869.371582 334.169556 43.407326 348.111755 300.759186 377.15036 1868.923584 377.174591 43.932522 END IONS BEGIN IONS TITLE=CCMSLIB00016269095 PEPMASS=420.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=870843-42-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-n2cnc(C)c2)ccc(C=C2CCCN(C(C)c3ccc(F)cc3)C2=O)c1 INCHI=InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3 INCHIAUX=PUOAETJYKQITMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269095 SCANS=5201 83.062096 107.044289 103.055786 57.223557 117.07251 38.95332 123.061546 57.246574 146.082901 23.53706 172.076431 79.799675 225.103439 42.507923 226.109329 88.151749 241.134003 37.981052 283.128235 96.027908 298.143616 17.903011 298.154541 308.345642 404.173462 41.017651 405.181946 100.039124 405.1875 180.815002 420.208801 1602.520874 421.205231 76.400879 END IONS BEGIN IONS TITLE=CCMSLIB00016269096 PEPMASS=406.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enclomiphene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3 INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269096 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269096 SCANS=5202 42.04108 220.069946 44.056141 9889.890625 56.054619 140.513489 58.058453 74.439812 58.069523 27307.316406 58.078217 176.22406 58.664822 22.007902 70.068054 849.723511 70.073555 107.214188 72.083717 19328.978516 72.09314 73.689705 73.081825 85.975182 73.091042 919.502808 85.091011 117.653725 86.098221 1560.304443 86.107697 12.163427 91.055908 140.748886 100.095764 33.321316 100.113213 35241.28125 100.125717 260.970886 101.479492 11.104589 165.07106 227.368683 178.077026 1358.091064 191.084991 143.564407 199.030579 600.146851 213.046387 16.776001 219.079483 296.175781 239.085327 62.583897 240.08786 60.602745 241.103119 431.043823 251.085297 59.996532 253.09845 176.226959 254.108994 509.458405 255.058441 88.801971 267.118164 34.387333 269.090332 25.089945 269.095642 301.826019 269.133728 175.425781 277.0784 190.701035 279.110199 31.752035 279.118073 59.001106 281.096802 99.97438 297.127594 1508.078735 305.068512 211.147781 333.105713 89.538269 335.103394 54.164616 406.165436 68.030502 406.192932 3069.838379 END IONS BEGIN IONS TITLE=CCMSLIB00016269097 PEPMASS=440.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zenarestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(Cl)cc2 INCHI=InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24) INCHIAUX=SXONDGSPUVNZLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269097 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269097 SCANS=5203 107.029793 76.0 108.039536 254.0 110.012283 100.0 166.00383 421.182526 166.009644 147.817474 182.856796 11.0 186.918594 28.0 186.95459 2810.0 186.963699 105.0 188.953842 1331.927856 189.811356 12.0 211.993164 29.0 225.072617 49.0 268.041626 78.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269098 PEPMASS=498.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=719272-75-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2 INCHI=InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3 INCHIAUX=FRKIPPLTMSQJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269098 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269098 SCANS=5204 79.056389 1085.040039 81.072037 92.381096 91.055237 728.433838 93.070686 410.089203 95.03067 219.567688 107.074265 163.484467 107.086784 1460.943481 108.081795 146.796265 118.064651 212.377167 122.084824 100.134132 135.03334 182.050415 135.080383 114.928619 135.091751 139.830276 136.099442 97.688194 137.050812 132.510635 147.036148 404.559906 149.051819 620.480103 149.106766 215.02095 153.038208 299.066589 161.049713 38.54517 163.030975 333.056946 163.042557 98.003883 164.129974 99.802246 165.044327 184.956848 166.032455 253.227051 172.086746 1346.216064 181.056702 596.755249 186.051422 439.39566 240.07312 332.797546 241.083923 885.337952 248.09996 314.109192 249.098907 48.904945 268.10434 1051.684814 279.098358 384.073608 287.124023 207.256027 306.122589 1002.705688 306.147461 111.94503 307.128754 2127.782715 320.140106 421.579895 334.15155 337.364899 335.147491 66.198639 341.156464 144.637222 361.163635 628.869629 377.161224 337.02713 478.184814 3344.836182 478.207062 59.711613 480.206635 61.882381 496.85849 46.707954 498.107483 32.480579 498.152527 75.710487 498.192108 67439.773438 498.217834 1436.019409 499.020905 48.220093 499.084045 13.657868 499.250946 17.612255 499.754456 23.351767 499.803986 27.771103 500.401398 22.994854 501.01828 17.845415 501.561951 32.985962 END IONS BEGIN IONS TITLE=CCMSLIB00016269099 PEPMASS=422.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CM-4620 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1 INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27) INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269099 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269099 SCANS=5205 43.024254 136.859329 83.03138 2122.946045 89.041199 166.190781 109.045364 18329.439453 109.058563 322.335388 127.055473 195.708359 136.057907 88.512604 136.954926 27.884537 137.039902 91113.109375 137.054398 1379.621582 137.747589 21.381886 137.990112 11.517585 138.280365 23.899469 147.995087 537.88855 163.987991 78.165894 165.023117 290.05011 188.049774 81.653282 193.015366 105.386864 221.013611 111.768745 224.041183 71.688454 241.980743 1049.823853 241.999329 97.004974 259.012299 164.190292 286.019775 772.029236 287.00293 4766.586914 288.022858 123.39682 311.996002 390.079651 367.081421 237.188202 403.036224 79.96981 404.042755 1518.187622 405.026306 282.416718 422.050903 13440.700195 422.073425 119.930923 END IONS BEGIN IONS TITLE=CCMSLIB00016269100 PEPMASS=424.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pradefovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269100 SCANS=5206 90.994461 356.887695 94.992371 266.528076 115.054863 25308.580078 116.062668 33476.214844 133.065155 581.873352 135.067657 193.643097 143.060394 863.738831 148.063339 93.198578 151.030991 36525.628906 151.046402 107.948242 151.97493 16.210081 153.028 4683.766113 162.077911 2317.002197 192.086899 2403.652588 226.046921 391.70636 238.051025 107.07341 256.047638 192.600723 256.059326 7636.147461 256.096863 72.466171 274.069824 1304.423828 424.095276 1342.652466 426.090698 424.831543 END IONS BEGIN IONS TITLE=CCMSLIB00016269101 PEPMASS=484.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162058 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29) INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269101 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269101 SCANS=5207 44.986076 119.818954 55.059521 174.404678 56.05389 258.301239 58.033211 82.837975 59.05431 125.193581 69.036934 23.106451 69.073029 194.924347 73.013161 76.828575 84.046646 1747.349121 93.071426 129.853119 95.013588 112.294235 95.05043 132.948807 95.087067 947.29303 98.061531 3496.011963 98.073227 36.422798 116.071144 881.265259 122.061264 194.095245 123.080643 519.306213 125.005981 247.197098 126.054588 227.507797 127.041389 73.569916 130.086578 93.872368 139.021027 637.024475 143.080566 102.683975 150.053726 94.268608 157.069626 111.457832 157.096664 481.112213 157.12146 23.403643 165.037857 36.028973 166.041595 66.679741 169.061279 97.699318 179.016083 24.193239 184.09494 106.469246 200.07254 49.91148 206.117676 521.694946 216.071014 241.36438 234.11145 293.063538 247.145569 37.797123 249.091949 86.427742 265.154968 199.742523 277.088623 568.570251 293.152557 57.988773 295.11969 66.458397 310.109192 146.297821 325.122223 519.413086 325.175842 44.937984 332.131775 535.493408 334.124725 61.133789 360.128174 74.771515 391.171509 101.197395 END IONS BEGIN IONS TITLE=CCMSLIB00016269102 PEPMASS=506.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162058 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29) INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269102 SCANS=5208 84.047134 179.0 248.144836 95.0 269.615021 66.0 277.11615 206.0 320.171265 67.0 489.184082 83.0 506.190948 98.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269103 PEPMASS=380.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=donepezil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1 INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3 INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269103 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269103 SCANS=5209 41.045864 64.435768 55.059597 89.678093 56.054073 719.508179 63.026775 131.228973 65.042297 2279.652832 68.053177 140.077499 69.061066 68.468491 70.069374 94.993706 79.056175 350.520966 80.052055 339.66333 81.055069 58.114075 81.072525 502.260162 82.066589 849.412903 83.051476 58.620327 84.082756 612.41864 84.089958 97.403358 90.940895 57.434124 90.994835 66.002159 91.033638 56.501408 91.039948 86.819412 91.045609 163.611191 91.056137 121237.875 91.067413 2928.068604 91.332596 336.70462 91.338554 292.610077 94.066422 441.989166 96.082146 2041.452271 98.097359 81.876389 105.070801 744.611389 107.050919 116.631554 117.071106 61.247269 120.080971 806.179016 121.06485 77.306671 134.096161 66.062195 135.045059 70.501099 136.051544 155.119949 137.058121 75.048447 140.062317 57.276203 145.064926 191.308228 146.074051 170.868851 147.080475 66.270149 151.075623 2212.564453 157.10173 89.654388 159.081299 61.73415 161.059677 121.627136 162.066467 82.256439 165.054962 56.195023 165.090057 160.099609 172.111984 1140.796021 174.067261 191.211487 174.102936 61.477333 175.073196 152.388336 176.082352 248.054718 177.045807 56.596977 177.054581 56.877438 177.089462 234.837112 179.072021 185.30867 186.127365 282.904236 188.081711 127.90451 188.14415 224.211807 189.09079 1183.44519 190.060577 57.010254 191.07074 110.849648 192.078018 115.46769 192.083237 63.299107 193.083481 74.724113 197.096313 89.32312 198.10524 62.032635 201.090149 304.756073 202.098724 153.771576 203.105896 161.122681 205.084793 519.543396 205.119537 180.359741 209.095474 126.460701 212.118164 209.332031 213.120911 68.419868 215.108032 217.159302 216.110611 76.400894 217.087036 87.363403 217.123199 180.35849 227.107773 65.484161 228.110321 61.719784 228.114792 303.96051 229.122971 378.832306 231.139709 189.13002 233.119141 170.706009 234.11972 66.309433 240.114136 60.645542 241.121872 612.016846 243.10144 138.924408 243.127899 68.827927 243.137817 5052.376953 245.118118 209.702301 245.153946 138.771194 253.121262 177.567169 254.126846 73.848289 255.138611 459.960968 256.138214 133.950638 257.155609 89.026352 259.134033 601.696655 260.137207 133.575912 260.16394 160.111526 261.148346 177.534866 270.148285 1029.540405 271.133118 435.367767 271.181152 59.518524 273.141907 265.665771 273.149353 1540.854858 288.159576 4125.246094 319.171173 70.209641 362.211151 2859.174072 364.191254 272.151031 365.193878 133.447266 365.20694 78.227287 378.208191 737.504089 380.22229 20820.990234 380.246155 143.514175 END IONS BEGIN IONS TITLE=CCMSLIB00016269104 PEPMASS=375.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-838 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O INCHI=InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28) INCHIAUX=FKJPZJACCBMNKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269104 SCANS=5210 43.024506 91.458374 45.039581 80.051933 69.035797 154.138443 78.035759 174.530075 82.030746 64.12365 105.044647 103.869995 117.058388 42.998676 128.050858 140.590256 130.064133 292.259735 140.04892 224.643814 168.045837 50.245926 170.069748 25.018774 171.055374 180.258118 186.067978 26.328306 198.069901 34.956955 231.093292 55.817039 244.088089 200.490829 272.082001 1442.112915 273.116455 108.186829 274.097595 22.536152 287.098541 32.496414 288.099823 79.628891 289.108154 1054.460449 301.101593 78.358017 301.11026 328.301697 329.139801 1973.897583 357.135162 429.273804 END IONS BEGIN IONS TITLE=CCMSLIB00016269105 PEPMASS=337.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3,5-Dibromo-L-tyrosine [CCS=169.438]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O INCHI=InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15) INCHIAUX=COESHZUDRKCEPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269105 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269105 SCANS=5211 43.018742 121.0 61.010914 123.0 105.056213 95.0 107.048859 104.0 132.043411 144.0 133.052505 667.0 135.363144 47.0 171.951431 298.0 171.96019 73.0 185.96759 76.0 195.954834 124.0 212.979309 783.0 212.999603 35.0 278.865387 290.0 287.047302 11.0 291.893036 755.0 291.902069 277.0 293.896423 322.25 1070.782104 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269106 PEPMASS=290.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Caramiphen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1 INCHI=InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3 INCHIAUX=OFAIGZWCDGNZGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269106 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269106 SCANS=5212 42.034981 63.816586 44.049316 2185.18335 45.033722 897.317139 55.018303 231.557663 57.056961 57.422653 58.065681 84.815353 65.038094 370.850983 67.054062 3667.88916 69.033134 66.265266 72.080391 3258.311768 73.02816 3653.22583 73.037697 41.188892 74.097115 45.3204 77.038872 206.53801 79.054169 43.919205 85.086891 71.208466 90.949875 56.305531 90.966789 11.374137 90.998581 52.206711 91.005569 21.912674 91.03624 36.45145 91.042618 42.210144 91.05397 57863.800781 91.060341 52.05962 91.065033 745.784485 91.331139 98.331573 91.337379 96.369614 91.501541 17.63925 91.641441 17.977982 91.665451 14.511943 91.771255 21.296341 91.834625 11.923002 91.962486 18.326603 92.000076 30.813114 92.075882 23.021622 92.129631 11.87767 92.398689 14.246727 98.097092 37.299671 99.043907 704.170105 100.112091 6639.841309 100.122902 33.442543 103.05423 127.922913 105.033279 1322.628296 105.038322 75.788101 105.069855 256.40451 106.074432 53.955593 107.048317 86.070633 113.059982 118.25248 115.053642 125.720947 116.061333 40.089287 116.067665 38.127594 116.10743 139.616165 117.069878 782.527954 118.122856 220.031036 128.062057 38.906197 129.070633 185.177383 130.076523 193.300385 131.084595 178.697357 132.087341 50.19289 143.085312 169.894897 145.061707 18.603773 145.101044 17423.597656 145.116074 120.040451 145.822708 12.611321 149.059616 1140.642578 149.068222 109.976105 155.085403 110.284409 173.096878 56.514393 175.074783 120.385887 217.122177 4871.97168 218.132309 44.938999 290.211304 725.02179 290.21991 25.582415 290.235962 46.955021 291.218597 72.524567 END IONS BEGIN IONS TITLE=CCMSLIB00016269107 PEPMASS=294.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Butoxycaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1ccc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3 INCHIAUX=QNIUOGIMJWORNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269107 SCANS=5213 38.015003 49.176395 39.023556 107.672585 41.038769 69.592339 42.034168 158.253723 44.049595 3921.625732 44.056164 55.443951 56.049324 58.991024 57.069878 353.289612 65.038269 3122.696533 65.042328 45.085823 70.065353 260.385651 72.070107 40.768688 72.080643 5806.647461 72.088608 74.512146 73.090157 32.891785 85.088799 55.234653 93.033554 4005.798096 93.040558 90.821762 93.049561 44.071331 98.096695 75.243027 100.112 11486.170898 100.120026 87.838608 100.126915 29.073425 101.515236 14.688455 111.038292 62.142021 111.044312 879.684998 121.0 77.989685 121.019737 27.416922 121.028397 27403.402344 121.040443 1523.897095 121.047226 43.291485 121.463638 12.743949 121.537003 30.162352 121.692482 11.422807 121.743309 16.132906 121.844452 23.301134 121.904526 11.668777 122.185562 17.767479 122.273071 10.043707 122.593933 17.443632 122.827072 10.720649 165.054581 5559.289551 165.069641 89.145355 177.090836 2107.775879 221.117203 2930.083496 221.13472 57.944614 222.123596 51.147297 END IONS BEGIN IONS TITLE=CCMSLIB00016269108 PEPMASS=361.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pnu-176798 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ncc(C#N)s3)cc2)C(=O)O1 INCHI=InChI=1S/C16H13FN4O3S/c1-9(22)19-6-11-8-21(16(23)24-11)10-2-3-13(14(17)4-10)15-20-7-12(5-18)25-15/h2-4,7,11H,6,8H2,1H3,(H,19,22) INCHIAUX=FGUCVLMMGZZQBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269108 SCANS=5214 56.049675 767.554321 143.064377 121.751259 148.056335 156.373108 220.032379 128.854263 232.033554 462.137238 258.050201 963.674927 264.024017 127.321922 319.069672 130.191895 END IONS BEGIN IONS TITLE=CCMSLIB00016269109 PEPMASS=398.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=99295-72-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2 INCHI=InChI=1S/C22H39NO3S/c1-21(2)17-13-14-22(21,20(24)15-17)16-27(25,26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h17-20,24H,3-16H2,1-2H3 INCHIAUX=UOFKHCXOCUOSKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269109 SCANS=5215 55.054405 411.274811 67.053146 114.008232 69.069008 188.211472 77.037804 86.056908 79.053993 1051.450684 79.064171 42.673454 81.069893 368.636627 81.995399 58.017662 83.084923 322.349426 91.055313 149.175751 93.069504 1934.255737 95.087761 128.882324 100.111107 144.251129 105.068588 97.544502 107.085197 3029.474854 119.084045 92.517471 123.080399 77.710945 135.116211 1601.822388 138.127609 252.493942 146.061325 82.590302 181.18309 203.593567 182.193619 64.626442 209.134308 44.829063 216.104355 444.083649 END IONS BEGIN IONS TITLE=CCMSLIB00016269110 PEPMASS=309.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxybuprocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1c(N)ccc(C(=O)OCCN(CC)CC)c1 INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3 INCHIAUX=CMHHMUWAYWTMGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269110 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269110 SCANS=5216 39.022972 142.997208 41.038834 282.517212 42.034473 47.665573 44.049835 9451.666992 44.057312 132.526382 45.047539 105.504608 45.954605 18.328285 52.031113 80.358452 53.038708 2183.213623 53.043713 122.637093 54.033714 247.83075 57.070263 257.280273 58.065048 10.645041 61.333153 19.273731 63.021866 88.409401 70.065331 708.493835 72.065849 43.537628 72.080925 19613.304688 72.090469 215.721985 79.04171 1036.804199 80.049408 25396.599609 80.055298 83.341331 80.060959 258.325012 80.954964 19.963427 81.046715 192.208038 81.060692 41.843494 81.338509 22.054148 90.03344 143.202316 91.034508 62.242031 91.053352 546.630371 94.066223 115.851807 94.731392 15.293168 98.097023 180.57251 100.095177 26.701429 100.102867 66.195679 100.11216 41325.933594 100.124954 310.878052 100.151581 23.332808 100.522743 13.773433 100.644325 22.203138 100.770859 28.881006 100.841377 46.761372 101.006882 17.479639 101.108818 197.325058 101.615265 27.36277 106.032425 92.284187 106.065063 765.413208 107.036171 1057.553955 108.044205 22140.822266 108.056763 311.465485 108.081367 64.062935 109.032295 51.10215 110.061836 87.481422 118.06591 54.734253 119.050087 322.019836 120.05262 117.182068 121.051178 53.479855 122.062088 39.45335 123.068237 83.639595 126.055672 344.994476 134.060684 65.360344 135.031586 1105.300049 135.066696 343.973663 136.031189 31.001982 136.039459 72668.5625 136.052856 1090.070557 136.076233 88.27906 136.141998 15.970797 136.378769 101.113976 136.386185 92.869812 136.619965 15.977597 136.660156 18.328285 136.723892 15.490607 136.791107 20.85755 136.820694 22.083353 136.90152 22.658094 136.94693 12.006226 137.009979 12.123808 137.174179 46.891209 137.29747 12.279117 164.107239 392.371185 179.05748 1546.950806 180.065353 2863.02002 192.009659 22.297453 192.102295 52521.433594 192.119507 440.422241 192.225418 21.544182 192.504898 35.235527 192.803726 12.568232 193.033905 10.411013 193.046341 10.411013 193.11174 116.540382 193.189026 14.043135 193.710953 27.99828 193.862701 14.246196 210.111557 27.20121 236.128326 10524.373047 236.146622 58.683334 236.155167 13.79818 END IONS BEGIN IONS TITLE=CCMSLIB00016269111 PEPMASS=409.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Irindalone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1 INCHI=InChI=1S/C24H29FN4O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30/h1-8,22-23H,9-17H2,(H,26,30) INCHIAUX=GHAMYXPEZSUOCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269111 SCANS=5217 24.306461 13.924723 68.048965 228.092285 70.028221 185.901337 70.06514 1281.478516 71.060455 996.809082 82.95726 42.136383 84.081078 472.115936 87.092018 197.82756 91.054031 2492.937988 99.054359 76.226105 109.045059 2296.452637 109.702965 17.581789 111.090988 298.015472 113.070755 22226.648438 113.083435 134.712723 113.107178 602.570007 113.966866 22.53451 114.067596 36.525196 114.575546 20.191177 115.054413 11089.084961 116.069542 57.247578 133.044785 7949.038086 133.059692 38.514866 134.393417 16.052414 146.051163 183.675079 178.07579 82.481522 189.07077 76.936821 191.085846 316.16626 196.068909 2697.710938 197.139389 198.220078 199.155472 8309.158203 200.369797 27.004118 209.076675 114.089195 211.09198 19308.640625 211.110046 120.596573 END IONS BEGIN IONS TITLE=CCMSLIB00016269112 PEPMASS=376.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163378 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(F)cc(C(CCNCC2CCCCC2)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C24H38FNO/c1-18-9-10-20(15-23(18)25)22(21-12-14-27-24(2,3)16-21)11-13-26-17-19-7-5-4-6-8-19/h9-10,15,19,21-22,26H,4-8,11-14,16-17H2,1-3H3 INCHIAUX=MWWRVAIHHJORAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269112 SCANS=5218 37.011292 92.0 44.049095 456.0 55.054039 1177.0 69.069481 272.0 75.214905 11.0 83.086266 98.0 91.238213 11.0 97.100777 225.0 100.216042 11.0 103.051788 73.0 103.056572 54.0 114.127914 198.0 123.060349 1371.210327 123.072334 23.0 126.129807 157.0 129.065933 116.0 135.741302 11.0 139.98262 11.0 149.073425 230.0 162.077896 83.0 168.117767 90.0 173.272232 11.0 175.093964 250.0 180.130264 92.0 189.10318 62.0 189.10965 206.0 191.123627 82.0 245.168488 81.0 285.101807 11.0 321.243866 115.0 376.248291 13.0 376.301147 1152.702026 377.828033 53.0 501.93985 11.0 566.737366 11.0 587.366638 11.0 746.552307 11.0 1016.776611 11.0 1151.668579 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269113 PEPMASS=445.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Desmethylastemizole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30) INCHIAUX=LAGYWHSFHIMTPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269113 SCANS=5219 83.029007 99.0 91.053772 114.0 93.071075 208.0 96.082008 85.0 103.054115 196.0 109.044792 279.0 120.059258 103.0 121.065262 1181.0 130.680389 11.0 204.138626 338.0 242.110275 176.0 308.154999 168.0 387.994446 11.0 440.415771 11.0 445.234833 157.275864 478.084503 67.0 534.456787 11.0 623.801636 11.0 708.596924 11.0 835.953613 11.0 1039.660889 11.0 1106.015015 11.0 1183.611206 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269114 PEPMASS=374.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FEDOTOZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3 INCHIAUX=MVKIWCDXKCUDEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269114 SCANS=5220 45.033714 106.438324 46.065445 7537.026855 46.073818 67.346542 55.054482 33.366413 67.054398 171.204712 77.03875 960.773804 78.051201 55.104492 79.054314 330.62085 81.03447 185.448532 81.070038 62.422615 89.037758 130.186188 90.046715 544.758667 91.048683 82.17514 91.054352 1774.681763 91.062141 34.750847 92.025078 266.861786 93.069107 174.385773 94.042 72.1604 95.0494 683.841553 105.033302 157.474136 105.042244 81.552002 106.041451 1057.78479 107.04377 43.918491 109.065239 957.879578 117.071068 55.209621 118.041206 347.345764 120.020416 378.273743 120.057159 1659.184692 121.058022 45.840889 123.043976 1493.295776 123.079803 67.414818 134.035461 260.313904 136.051361 2492.659424 136.057816 18.510937 136.064255 27.760689 137.059662 4456.585938 138.057465 98.240196 138.676529 11.019341 147.927719 11.109376 148.051666 11320.618164 148.06102 128.568665 148.806564 13.780266 148.825089 28.389814 149.039215 51.872654 149.061279 11.379594 149.074036 48.807823 150.06044 75.147392 151.039337 1491.26001 151.073654 49.4063 154.062103 57.256504 161.09726 66.665062 165.054443 306.497833 166.062073 550.175415 180.994751 33.258007 181.048874 42.618237 181.086136 48901.5625 181.096146 124.524612 181.103012 334.68573 181.111588 13.485896 181.273148 12.620087 181.746445 10.193122 181.862808 11.693884 182.053604 14.333569 182.097839 48.537209 182.196045 21.620409 182.396042 14.590091 183.60672 24.347813 END IONS BEGIN IONS TITLE=CCMSLIB00016269115 PEPMASS=488.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7979809 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(C(=O)N2CC3CCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1 INCHI=InChI=1S/C32H29N3O2/c36-31(29-14-6-5-13-28(29)23-9-2-1-3-10-23)33-26-18-16-24(17-19-26)32(37)35-22-27-12-8-20-34(27)21-25-11-4-7-15-30(25)35/h1-7,9-11,13-19,27H,8,12,20-22H2,(H,33,36) INCHIAUX=KAQPKZMTIUIYGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269115 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269115 SCANS=5221 65.040741 66.307434 70.066185 79.615616 80.048813 121.816048 82.063972 177.741577 84.080681 317.417847 85.080971 36.725883 91.052979 49.484501 92.049767 126.685341 118.065765 188.934906 120.044342 769.160706 120.08049 173.452789 121.028358 3361.427002 121.039551 57.692245 132.044556 283.480713 133.049759 36.723385 151.053207 24.420126 152.061615 757.859192 153.069672 8591.196289 153.076767 180.124237 153.085266 14.094186 153.862717 26.081793 154.212646 23.084641 159.091202 97.973106 165.966049 35.10511 170.096863 41.11195 180.08342 64.004272 180.962433 27.592649 180.988403 39.341602 181.008011 50.707153 181.052277 112.136681 181.065094 86139.773438 181.081146 511.344482 181.179062 38.793556 181.275681 10.18047 181.454605 55.338028 181.462967 60.021061 181.836761 16.178528 181.948914 21.75794 181.979431 10.782468 182.053589 20.562601 182.096939 37.357441 182.131973 31.579447 182.157455 25.30257 182.268951 17.64304 182.298065 12.110967 182.413116 10.236887 182.426758 14.105729 182.510269 17.667044 182.611359 11.545386 182.809799 21.375854 183.617645 14.170937 183.95192 19.437685 187.122971 829.583557 189.139786 194.31813 215.118484 92.78685 300.101868 27001.378906 300.122559 118.499031 300.350983 23.72069 300.449615 23.168087 301.137329 17.6136 301.238312 22.539236 301.939392 29.482853 302.105469 77.096008 383.175415 94.313858 405.162354 66.783066 END IONS BEGIN IONS TITLE=CCMSLIB00016269117 PEPMASS=387.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=quazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2 INCHI=InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2 INCHIAUX=IKMPWMZBZSAONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269117 SCANS=5223 42.033546 116.55999 89.039673 490.995056 164.025818 5724.986816 182.053864 334.07016 182.99028 2803.990479 246.047806 2543.334229 303.015442 5359.883301 304.023254 48411.628906 306.02066 7671.993652 329.040588 748.173523 354.054565 136535.125 387.035278 265711.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016269118 PEPMASS=349.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD1480 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1 INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24) INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269118 SCANS=5224 42.023296 128.546127 43.016628 51.427326 51.012638 107.193428 53.028763 593.853088 54.025265 67.465378 55.019173 73.87413 55.032578 49.574818 56.039516 28.646408 57.004372 70.56395 65.032265 72.283585 67.022377 149.149918 67.034348 213.555191 70.001793 35.538136 71.022888 444.078156 71.054901 51.482502 75.989326 236.026398 78.028946 459.249786 79.024963 151.443619 80.045387 68.521591 81.040352 181.490189 82.04882 454.446442 83.043007 57.583065 84.019615 132.01239 87.992523 157.402435 88.985962 70.01825 92.046021 309.900085 93.041214 49.470184 94.036942 119.291054 95.045311 121.096596 96.022064 63.102787 96.05249 149.358109 97.016899 752.511292 98.037552 1195.82373 98.068413 512.467346 99.032761 735.7901 100.986748 162.095581 103.003288 777.592285 105.042755 678.655945 106.037651 262.339905 108.021797 61.572128 108.053688 307.701233 109.048042 63.866474 115.004356 480.632721 115.027351 81.339569 115.997597 93.060104 119.058563 316.677582 120.042381 173.667267 120.054527 374.594147 120.062096 113.293564 122.068054 69.147202 123.034843 64.562279 123.065262 7994.844238 123.076012 118.991615 124.03717 74.07444 124.062256 36.439186 125.027641 67.520653 125.039497 39.796661 125.049545 15017.40918 125.063637 116.384064 126.04525 125.214638 126.989891 26.95776 127.005745 60.845303 127.995499 41.537735 128.000153 115.260925 128.025208 119.834129 129.006485 295.769501 129.02034 338.30722 132.043777 36.120617 134.067078 45.402512 135.062363 89.251953 139.003601 124.41153 140.000519 352.812805 140.012909 49.978252 140.059036 42.899258 144.020554 282.500427 145.026794 779.093506 147.023956 37.73584 147.052261 58.795094 147.065506 574.698792 148.061462 834.905518 148.07428 338.148102 149.082291 158.7341 154.015579 164.798523 156.032578 326.911469 161.0811 124.428192 162.076843 2142.183594 162.088867 52.2159 167.012161 169.270096 167.072952 41.892994 170.023422 165.40239 172.059448 147.915939 173.068878 291.992523 175.072388 34.905399 175.078613 55.387226 180.031021 84.206444 181.028427 346.479523 183.042816 2629.681396 183.052994 44.115376 184.036453 150.141174 187.073441 45.790836 188.08165 86.076927 189.088135 3407.07666 189.102707 59.955471 190.083664 222.209076 190.103333 34.389572 194.024506 38.022205 198.048508 64.708778 198.055359 105.292465 208.038544 1650.278687 210.059555 26.777117 215.104889 100.708504 224.057022 633.775146 225.025986 49.017063 225.065079 19628.009766 225.082535 102.69101 227.081589 38.828812 247.111374 132.995621 251.08017 755.823547 253.076553 109.845993 269.070648 104.082863 299.115662 29.203936 302.092346 30.816704 306.065277 48.630585 308.086578 29.274389 313.128113 45.803509 314.138214 40.709358 332.085968 100.372314 349.108521 6261.220215 349.123718 42.009739 350.104492 332.004547 351.133057 26.504925 END IONS BEGIN IONS TITLE=CCMSLIB00016269119 PEPMASS=601.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metkephamid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1 INCHI=InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37) INCHIAUX=FWDIKROEWJOQIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269119 SCANS=5225 44.036457 31.800434 59.285908 16.181843 61.002842 424.953949 61.00869 62.440971 63.001049 21.595135 70.059067 2811.592529 70.066422 44.244114 70.076729 18.033773 88.072899 48.104973 91.050964 150.077133 101.068901 78.550072 103.052826 16.003664 107.047729 20.932497 118.067001 5953.900391 118.075584 86.102745 118.081436 26.041948 119.048759 120.542885 119.065445 99.661278 119.075104 35.912319 120.062431 314.873474 120.079391 2841.637939 120.088989 124.798813 120.878372 12.8244 129.061722 15.527398 129.06601 215.36409 131.047531 22.199392 132.080948 24.583935 133.03157 12.094551 136.062164 10.061383 136.066269 22.395761 136.075058 4829.301758 136.083374 29.366955 136.091843 48.099583 137.084061 49.569263 142.066162 19.182611 145.064407 13.406351 146.063187 87.452789 146.096222 96.325439 147.045959 28.7616 148.075485 59.182468 162.099625 39.276627 163.089935 214.050354 164.06897 18.55002 174.060837 132.132431 177.102371 402.05249 203.085648 31.325872 203.118027 32.392078 205.098022 92.807243 207.112076 1214.453979 208.130783 17.479702 217.12381 22.581184 217.133224 154.657303 220.116074 42.082962 221.091476 32.853527 229.105484 14.289878 231.111115 45.722916 235.102127 33.794319 235.108337 1407.887207 236.089737 15.830671 236.103699 17.407436 245.127197 11.251914 247.106506 43.063759 248.131012 44.964661 248.140305 194.105652 249.08606 49.975101 258.124207 12.091401 265.131439 19.558624 265.137756 87.195969 273.125336 20.111937 274.11673 35.820107 274.124664 70.179337 276.104858 63.167419 276.11203 21.582907 276.134888 76.341003 281.124329 29.099747 281.131805 1242.258301 281.16626 15.691459 282.128357 50.73016 283.122894 49.261566 292.099701 12.540182 292.118896 10.871024 292.129547 2163.328857 293.121796 68.860855 293.154175 10.855501 302.15213 19.03826 309.115784 36.242508 309.126709 490.707214 309.160553 136.633896 333.12674 43.2388 337.155151 207.173782 350.154663 285.285645 376.166962 25.405209 378.142792 26.822857 380.154053 11.518294 380.163727 613.493591 382.158295 33.790749 389.179749 19.394672 393.195465 46.773956 394.175262 76.870697 394.179382 11.280448 406.14624 13.154634 411.202576 799.920471 412.210663 25.266569 421.17865 26.006468 421.191986 232.091629 422.203979 11.386507 437.172119 40.543633 437.186493 863.482422 437.209839 46.791084 437.252991 15.248981 439.199738 88.789543 440.182098 34.400787 556.240112 28.221521 556.249634 13.024129 556.254822 139.636887 556.265625 102.567886 557.253967 27.66427 584.250183 25.156677 585.25885 24.537699 END IONS BEGIN IONS TITLE=CCMSLIB00016269120 PEPMASS=381.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tropapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC INCHI=InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26) INCHIAUX=PCIWCYUKRZFCMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269120 SCANS=5226 39.007801 134.863892 43.004257 86.937935 44.037365 45.914169 65.031395 1113.651978 67.048393 219.646347 68.042725 226.74852 70.059036 2204.946045 77.033501 2533.953125 78.575043 47.141201 79.049484 1011.140991 80.044456 76.50647 81.064964 388.493225 82.060394 91.098045 90.862686 63.111702 90.931404 64.93924 90.947548 76.250839 90.983376 21.128399 90.99617 39.1325 91.00473 65.702919 91.042526 44.272713 91.051079 98067.59375 91.062248 1517.152222 91.132477 14.759285 91.327621 164.928848 91.333527 112.252991 91.520927 22.500406 91.624443 32.033409 91.714203 35.647732 91.742859 25.754581 91.792664 23.200447 91.858543 42.227966 91.870399 13.075783 91.907539 19.708485 91.919914 17.619442 91.939346 20.476231 92.021248 165.500183 92.041939 27.07905 92.155579 13.210115 92.697372 10.995799 93.02623 110.611198 93.234772 16.771072 93.499275 25.54455 94.038406 240.831818 95.082291 146.711594 96.078697 92.591545 105.031715 111.919632 105.038086 86.673714 105.043098 72.325714 105.067245 60.425999 106.062828 86.134697 107.047661 182.008469 108.078072 500.150879 109.061691 502.130157 110.095245 128.559677 111.09771 61.419762 115.053009 166.187988 117.06868 679.09552 120.018753 104.485809 121.026726 1151.49585 122.019547 54.7957 122.03476 7770.105469 122.044418 164.019867 122.094856 48.357128 129.068756 669.539551 130.063751 104.594383 131.072235 114.085419 132.079483 23.570795 135.044113 150.782043 137.020294 73.898407 137.059158 129.862656 141.069275 312.270447 145.088058 168.002747 146.093323 90.344994 149.021225 68.502739 150.030472 2033.946777 155.082397 125.704239 157.102402 220.483398 158.09729 297.482941 159.103333 137.288239 165.002213 12.325672 165.028259 79.125832 165.054245 24529.853516 165.068665 292.212677 166.477753 13.620563 172.111282 50.513065 199.136002 110.687973 200.119064 83.178658 200.143631 43110.808594 200.161118 167.981598 200.562393 40.848038 200.896774 18.880203 200.920212 30.125814 201.162079 45.158245 201.170273 79.270897 201.200928 19.937086 201.347061 17.628544 201.411652 12.988962 201.504974 25.447626 201.673386 25.910494 201.822861 17.962383 240.076599 82.121773 255.102753 213.332886 366.190796 66.600594 381.195221 89.83046 381.217102 10365.428711 381.241364 91.045013 383.514221 57.932297 383.753235 20.825827 END IONS BEGIN IONS TITLE=CCMSLIB00016269121 PEPMASS=378.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lasmiditan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(C(=O)c2nc(NC(=O)c3c(F)cc(F)cc3F)ccc2)CC1 INCHI=InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27) INCHIAUX=XEDHVZKDSYZQBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269121 SCANS=5227 41.024723 80.570869 42.020271 366.041534 44.036808 304.6987 55.044254 120.888367 56.04018 200.18248 58.05724 331.322113 65.031738 134.433334 66.027374 104.031189 67.035118 66.603989 67.047432 242.281067 68.042961 857.002319 69.026299 63.992012 69.062805 162.182205 70.058502 265.878143 77.033546 165.42514 78.02903 1078.934204 79.049789 870.330444 80.044342 418.461029 81.009644 47.071262 81.052513 1456.155396 81.063713 59.027042 82.059669 228.304733 83.045563 47.337872 91.050323 442.382477 93.041473 71.809387 93.054253 247.149887 94.025391 253.478668 94.061882 4683.011719 94.073013 64.819794 95.061935 95.679916 96.041962 183.283264 96.070381 59.293697 96.077873 27282.089844 96.089447 285.461273 98.092278 101.790146 103.052956 61.732944 104.046883 233.841797 105.032104 76.475395 106.027138 83.785515 106.063629 121.687469 107.07103 184.889557 108.078682 4520.606445 108.090874 84.638496 112.0382 83.399292 115.052704 298.525848 116.060951 72.569519 117.055862 406.172363 119.048912 58.621883 121.038292 75.515587 122.022186 160.157471 126.090324 440.306641 127.052162 260.465973 130.064438 250.478851 131.008316 165.279144 132.044785 97.435249 132.056015 60.727497 132.079636 259.572723 133.052338 63.918278 133.073425 47.10424 134.058273 79.82003 135.056396 66.151154 142.063049 494.66626 142.06778 83.113884 144.079803 636.662903 145.053848 52.188175 145.07518 96.39994 146.059723 350.30603 148.076187 79.992889 154.064743 474.135956 155.061157 228.56395 156.081009 410.734802 157.075455 53.63945 158.02211 113.315445 158.080948 123.917137 158.092651 146.182816 158.096252 73.850426 158.995865 67.571442 159.0047 13292.672852 159.016357 69.730774 159.067261 59.913422 160.075562 624.204346 161.107925 89.720284 162.091507 105.558235 164.071793 58.1535 169.076416 519.214661 170.057632 71.525047 171.091324 499.44104 172.075516 242.328735 172.084412 100.537354 173.070526 175.020355 174.09288 58.371853 176.070236 57.540962 178.087219 301.112305 183.090576 159.207458 184.086563 50.435703 185.107056 1009.403931 186.103027 585.090576 187.086761 154.648041 198.100311 80.272057 200.118347 370.962311 201.1035 90.508774 203.117249 682.330017 222.052612 115.172424 228.111755 120.811371 229.117218 69.049194 235.0495 192.715286 251.041809 133.493195 253.05484 258.540588 253.060684 186.319992 255.073975 78.20266 266.065765 56.739025 267.076996 64.528107 297.081238 55.86771 303.07251 388.854187 309.082855 94.803261 310.088806 73.841774 317.089996 1116.322144 318.098724 71.177681 321.084869 775.24469 329.089111 498.879028 329.097778 44.488724 331.106018 162.480255 333.085052 252.052429 335.086731 75.014755 335.099518 1669.931519 340.127258 86.803131 341.124969 60.853813 344.098969 137.121918 345.083069 118.941452 345.104431 280.577972 346.112061 63.591259 347.089233 66.259727 347.100494 441.496277 358.116028 406.49295 360.11322 65.883362 360.131439 21983.201172 360.152374 162.179733 376.11853 97.921791 376.123749 566.98761 376.130066 189.688812 378.142273 16625.277344 378.165131 90.811783 END IONS BEGIN IONS TITLE=CCMSLIB00016269122 PEPMASS=460.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS 3857 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1 INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24) INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269122 SCANS=5228 97.062576 58.546841 266.030914 590.236084 284.039368 59.223724 460.125732 508.351715 END IONS BEGIN IONS TITLE=CCMSLIB00016269123 PEPMASS=438.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS 3857 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1 INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24) INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269123 SCANS=5229 39.008587 22.146919 41.024418 46.768299 42.020206 102.121147 55.008457 89.002174 56.04108 41.227253 67.03582 56.133427 69.038002 96.828178 80.044868 89.230415 81.040161 251.328873 82.024094 33.533714 82.060425 11.585397 83.02726 13.949102 94.037056 291.640045 95.021713 60.085976 97.035645 28.868618 102.991669 433.289642 102.996384 11.32773 105.040466 24.795044 107.05838 426.069275 109.07399 31.746813 110.034332 32.310936 112.048241 178.449707 114.02195 49.259224 115.002922 158.361633 119.057732 64.294464 121.027573 30.272182 123.07502 33.7775 124.050392 347.973694 124.060997 44.401421 125.046806 44.376816 130.016083 16.214485 136.049759 734.613525 136.086365 44.525154 150.060684 111.099464 150.066116 2097.690674 151.068863 30.978775 152.082245 62.645897 153.076126 41.785877 158.010681 482.077698 164.083511 69.596832 166.060181 26.414988 167.066193 33.284321 174.005829 64.197014 188.020432 167.326309 196.071915 235.992004 201.040207 28.190386 214.037384 6545.565918 214.055649 75.134956 214.072083 25.774799 215.035873 25.139317 215.200333 20.708464 243.878113 14.871071 243.992386 12.083335 244.047836 15376.515625 244.064713 17.626345 244.068771 19.769518 244.076492 12.506728 245.038879 112.423111 245.355408 11.890554 245.788345 12.780097 262.060364 38.441742 364.068359 239.640488 END IONS BEGIN IONS TITLE=CCMSLIB00016269124 PEPMASS=333.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1 INCHI=InChI=1S/C18H16N6O/c1-25-18-13(3-2-7-21-18)15-10-22-16(19)17(24-15)23-12-4-5-14-11(9-12)6-8-20-14/h2-10,20H,1H3,(H2,19,22)(H,23,24) INCHIAUX=HLTLHESLLVMEKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269124 SCANS=5230 42.020641 35.127747 56.027805 39.985775 65.030365 28.055523 67.034538 56.757629 79.037163 30.110538 80.045082 124.908104 82.035469 49.22599 89.035248 70.863144 92.04557 155.345886 94.062996 91.613098 104.033928 28.046669 104.046814 149.62883 106.062752 30.102821 108.041786 158.507019 116.047333 275.86731 117.042816 209.324448 119.059189 140.780762 120.041885 19.208462 121.038612 49.281727 121.062805 26.272476 121.07457 112.668533 122.05822 553.552429 128.046494 105.489014 130.064758 41.012753 131.054886 33.573315 131.06073 198.671844 132.055435 201.701065 132.067047 478.334076 133.038544 70.279053 134.045822 216.413773 137.069702 92.737801 143.052139 36.85463 143.059799 312.327942 144.054581 81.475174 146.068604 62.696358 147.054337 217.990326 147.054718 28.139761 147.083954 19.978815 148.073792 60.507656 149.059372 53.55732 149.069397 289.263489 149.072449 22.147499 149.081436 30.899965 155.060638 100.884857 157.062317 26.558981 157.07605 54.083652 158.069717 64.806549 159.0439 15.754823 159.063171 25.38302 160.052597 29.486582 161.084015 45.88184 164.082565 31.12471 168.055801 52.4034 170.071213 57.701923 174.065872 102.687569 176.07135 109.761772 177.079071 25.586235 182.073669 31.770523 183.063522 47.820099 185.04512 20.853304 185.082214 54.30233 186.053986 49.833324 187.062653 126.09227 189.075729 166.011063 191.091537 592.092102 201.06636 16.13468 201.074646 30.877392 202.071716 137.822739 216.087479 451.568787 221.082993 11.796941 222.079056 18.868982 224.093994 47.108036 247.098953 25.223289 261.115417 12.769192 284.090759 29.387863 289.106781 58.429794 301.102112 32.109245 301.110291 11.878525 316.117279 198.279327 317.102478 75.566818 317.114716 550.435608 318.11377 34.94537 333.144836 2340.430176 333.159973 77.474083 333.166504 31.110966 333.170929 11.931245 END IONS BEGIN IONS TITLE=CCMSLIB00016269125 PEPMASS=485.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=eribaxaban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1 INCHI=InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32) INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269125 SCANS=5231 41.024223 109.405083 68.034767 43.73164 68.042946 17489.310547 68.052559 226.671005 96.040741 64.816429 100.07299 16475.263672 100.084686 43.400414 110.040001 97.784081 126.009987 56.270893 205.068054 14.021574 205.077347 5042.536133 221.047653 275.352325 222.045563 65.324066 231.05574 757.051147 231.091446 45.350498 253.072952 820.888184 253.079254 139.720718 255.069809 321.072021 298.100281 242.64888 332.140564 53.710701 358.119965 1066.076904 END IONS BEGIN IONS TITLE=CCMSLIB00016269126 PEPMASS=507.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=eribaxaban [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1 INCHI=InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32) INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269126 SCANS=5232 227.060532 172.888641 354.105835 90.402779 354.122467 5811.421875 354.141937 95.853317 354.156036 39.16573 END IONS BEGIN IONS TITLE=CCMSLIB00016269127 PEPMASS=381.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABC294640 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1ccncc1)C12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2 INCHI=InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27) INCHIAUX=CAOTVXGYTWCKQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269127 SCANS=5233 65.031052 25.843136 67.048096 281.805725 77.033394 188.244904 79.049622 292.541351 80.045303 253.258453 81.066406 319.783539 82.060692 72.006592 91.050568 499.069824 92.045525 162.369339 93.030411 45.533367 93.066505 2045.428955 95.081947 223.863617 105.068535 198.349136 107.057533 32.18103 107.083344 637.919739 108.065918 274.523315 110.056557 91.815453 115.054855 105.843018 119.082161 63.892212 125.014656 618.048767 127.012634 85.429955 128.061508 93.483391 130.079376 64.457481 133.100555 104.638855 139.031525 103.575394 141.027161 52.827164 142.075943 52.077213 151.031265 400.550964 153.069534 543.479187 163.031677 49.871189 165.048508 173.583557 167.087738 81.21125 177.046402 258.316711 189.046616 502.984558 203.061737 209.304367 205.06044 55.401546 245.110504 499.12674 247.104813 107.6548 381.172913 10802.920898 381.190399 72.359184 381.20285 61.774445 381.243103 28.614321 383.20047 48.164192 END IONS BEGIN IONS TITLE=CCMSLIB00016269129 PEPMASS=483.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Regorafenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(F)(F)F)c(Cl)cc3)cc2)c1 INCHI=InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32) INCHIAUX=FNHKPVJBJVTLMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269129 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269129 SCANS=5235 78.028999 296.577759 83.024918 153.033585 111.046173 3017.484619 115.055344 97.51413 118.052063 700.197937 121.044136 218.507782 123.994041 131.638702 126.033058 1675.618286 128.048004 693.830444 133.043427 233.653992 135.046143 165.973511 137.028397 182.599808 146.037949 296.215546 148.055466 2099.171631 155.060226 367.066284 156.043961 132.212906 160.052505 123.664307 160.062653 148.999115 161.043961 385.353241 167.037079 117.542397 170.039871 91.87809 170.058929 76.333038 173.050293 793.002197 174.034378 789.43219 174.062424 103.303886 175.066895 612.687439 176.007248 1061.107422 178.005264 264.778229 187.043762 313.522095 187.067841 85.182869 193.016891 2466.915039 195.005936 416.661865 195.013733 339.751617 196.014084 1609.004395 201.042007 83.60778 201.060287 250.041611 201.986603 6771.912109 202.05217 200.697876 203.061905 1068.577637 203.984573 1238.561035 216.046875 66.637817 217.07608 88.785324 221.072479 282.977936 222.059143 568.686462 229.040878 4775.334961 229.065796 84.244705 244.087784 3568.322998 247.051376 1684.39502 252.027191 161.033585 257.034393 970.796875 259.052887 78.454948 262.098175 2435.6521 270.067963 17898.902344 272.032654 145.790649 275.042847 265.827637 288.078033 18334.835938 288.096741 148.147507 377.029999 128.917664 389.07843 668.914062 404.041962 2502.34082 423.930023 44.119251 424.047516 15396.702148 424.109833 66.378014 425.965546 48.212898 426.352356 35.545937 427.670044 29.0 443.071472 3007.187012 463.079071 183.511475 465.074188 13883.410156 483.084595 7787.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016269130 PEPMASS=300.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Palmitoylethanolamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCCC(=O)NCCO INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) INCHIAUX=HXYVTAGFYLMHSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269130 SCANS=5236 39.008583 303.908386 41.024876 542.356934 43.041073 619.090759 44.036499 1067.049438 55.045593 176.77951 57.061275 1507.737549 57.071991 24.024864 62.052616 1010.504822 67.047714 323.614319 81.066078 130.472977 85.098251 68.499771 282.279968 255.339371 283.260559 119.078835 END IONS BEGIN IONS TITLE=CCMSLIB00016269131 PEPMASS=468.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=buprenorphine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5 INCHI=InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3 INCHIAUX=RMRJXGBAOAMLHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269131 SCANS=5237 39.023384 98.699722 53.03875 453.843903 55.054188 8862.69043 57.07003 708.198914 59.048679 227.161621 69.070053 481.39212 71.048111 204.360886 83.0849 1771.077148 84.080605 3239.203369 101.095734 3260.929443 112.110146 469.98349 135.080917 311.572083 187.072235 519.523621 326.170502 80.519745 396.216583 382.282837 397.254211 54.179981 414.265167 1479.803711 468.311707 67815.171875 468.33905 743.315918 468.368958 37.300278 469.512329 28.609734 END IONS BEGIN IONS TITLE=CCMSLIB00016269132 PEPMASS=282.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRIDOPIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCC(c2cc(S(C)(=O)=O)ccc2)CC1 INCHI=InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3 INCHIAUX=YGKUEOZJFIXDGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269132 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269132 SCANS=5238 37.008083 80.372131 38.015434 248.915237 39.022835 747.321899 39.026291 107.460838 41.038937 1214.019653 42.034321 277.929535 43.04221 418.974518 43.054668 736.417603 44.049664 1567.808594 44.05724 75.857635 53.040081 75.770485 55.054447 807.740479 56.049633 6155.699219 57.05719 971.37146 65.038933 133.497894 67.047142 113.687256 67.054459 224.006012 68.049484 405.959839 70.065102 5051.391602 70.072159 66.814621 71.072739 165.499847 72.080757 2557.698242 77.037743 96.542191 78.045311 86.745079 78.985535 542.61261 81.000099 50.174782 82.065056 1012.944824 84.080673 3371.477295 89.039047 150.990128 90.046349 214.869705 91.053925 1225.674561 96.080521 248.642944 98.097 1020.517761 103.054031 1326.573853 107.049232 250.864975 111.027092 99.802559 115.053696 688.347778 116.06163 2085.636475 116.073341 69.689102 119.084366 110.787704 124.11187 204.10849 126.127525 411.164642 128.062103 988.514526 129.070038 6850.558105 129.079071 139.813171 131.050064 170.223938 131.08551 1520.507446 132.079727 566.190796 132.093536 116.761681 143.086182 701.35791 144.093216 837.389282 145.103195 75.555336 146.096024 189.287903 147.100159 149.676956 157.030151 101.24556 159.106461 52.526222 160.111633 1191.651245 161.120041 6722.429199 161.135422 66.758125 161.844086 21.019573 169.03125 1063.402222 174.127762 4298.848633 183.046524 170.274277 202.161545 192.503235 203.166885 9924.246094 203.187241 92.149841 211.076462 157.891647 238.088623 297.611694 240.105377 20420.203125 242.102051 43.540047 242.300339 23.245655 280.12677 59.537663 280.137695 803.344116 282.082336 84.52578 282.129822 173.883942 282.153015 64456.957031 282.172241 1075.915649 282.319794 31.905508 282.371368 50.36219 282.628632 48.014061 282.641296 31.083069 283.064453 12.712495 283.334656 13.790338 284.150146 407.462219 284.157074 58.616955 END IONS BEGIN IONS TITLE=CCMSLIB00016269133 PEPMASS=360.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enrofloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)CC1 INCHI=InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) INCHIAUX=SPFYMRJSYKOXGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269133 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269133 SCANS=5239 32.857811 83.324806 44.049797 2967.265869 56.049465 2123.792969 70.065025 1121.139404 72.080704 6283.663086 72.091805 130.151184 84.080536 3646.118408 84.09127 46.79874 86.0961 2210.633057 89.038681 397.46347 96.081886 120.978264 98.096466 500.565521 116.049751 960.230774 118.065834 152.998291 127.055275 114.884407 130.063446 63.653324 134.039459 325.213043 135.048782 1153.039185 146.040497 252.022476 148.056091 749.359009 151.066254 151.87532 154.064438 743.631958 156.081009 281.179718 161.049332 166.355316 161.063736 104.588524 162.035767 389.573181 162.06897 298.51297 168.068756 163.510666 169.083252 113.821327 172.055466 116.187012 173.064301 80.323853 174.062256 189.851013 175.065796 637.370789 176.073685 1342.365723 176.977295 28.356346 177.055252 192.299606 183.091843 96.773285 184.06337 421.214294 184.073868 133.275391 187.066895 141.892273 188.072662 341.878357 189.045517 1324.31543 198.077194 87.779999 201.082138 242.315613 202.066208 524.532104 203.061646 3277.017334 203.075851 495.23111 204.051666 40.691257 204.068939 3989.401855 204.084702 66.923027 214.066788 72.214195 216.06752 370.791656 216.082306 137.685638 217.077103 1095.903076 217.114456 407.59137 219.096191 282.592194 227.096344 302.130707 229.079849 240.920883 231.092926 3159.516602 243.095551 95.51693 245.108154 25937.195312 245.127304 218.529602 253.136841 89.984657 257.108459 1147.955688 266.129395 153.57431 268.147797 191.600037 273.136505 182.129898 274.13858 190.375748 285.129242 890.733887 288.151428 1271.406616 296.177643 210.488678 314.165741 3022.384766 316.164368 68.154945 316.182831 24123.111328 316.197845 113.29953 316.226501 24.218609 317.768707 14.17587 318.536987 21.885166 360.171631 866.726013 END IONS BEGIN IONS TITLE=CCMSLIB00016269134 PEPMASS=585.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefodizime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1 INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32) INCHIAUX=XDZKBRJLTGRPSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269134 SCANS=5240 65.039146 87.432861 78.033501 234.823837 80.04937 350.449371 85.010292 858.89978 87.007385 95.419289 92.049805 319.459717 95.02314 103.192009 96.007179 99.386429 97.010437 423.55481 97.016335 148.156494 99.000267 80.009323 108.04541 85.226715 112.01973 171.383423 124.008392 203.774033 124.020973 346.296478 125.004524 943.0047 126.012062 997.450012 135.056412 33.78791 139.031189 150.703659 140.993896 79.52047 152.017044 1370.817749 156.0224 415.535034 166.030823 465.193329 166.041336 63.071659 178.992844 69.921898 193.006668 87.38324 197.04837 283.085846 201.044617 533.833923 209.015289 398.879242 241.038437 602.316284 283.030121 90.875458 396.048798 37.641384 END IONS BEGIN IONS TITLE=CCMSLIB00016269135 PEPMASS=466.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Luminespib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 INCHI=InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32) INCHIAUX=NDAZATDQFDPQBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269135 SCANS=5241 39.023472 49.860165 44.013332 4789.275391 44.019184 138.880051 68.997246 264.790955 72.04438 4266.998047 77.038391 1371.766235 79.054825 277.217651 86.059677 126.448776 91.053978 413.945679 93.069153 162.036362 95.01162 77.270744 102.046883 72.287506 103.054176 2400.477295 103.063232 86.061615 105.070038 545.242126 106.065277 798.448486 107.047813 313.506256 109.065063 226.212891 115.052734 102.688522 121.063583 132.983276 128.049606 965.024109 130.064987 3767.451172 130.920883 20.946735 131.049026 19876.667969 131.060532 45.97504 131.514099 17.03174 131.746552 13.383427 131.881485 11.602356 132.04393 2842.714355 133.064224 348.223053 136.039154 749.499634 136.052856 403.302826 137.022964 1696.318115 149.058517 256.452179 156.044464 3185.396973 160.03804 49.232452 160.07663 35.167397 161.058365 124.164093 162.018845 92.926247 163.03801 251.976532 168.084564 177.629318 177.05484 3722.325439 178.085922 5827.744141 178.096466 22.080715 178.112595 44.728676 179.069962 8793.875977 195.080719 76.066734 203.067688 90.304802 216.066055 76.091614 223.074463 26.77051 224.071487 1026.722656 237.078476 134.655807 238.085846 315.894531 248.071198 297.691864 262.128113 94.606995 265.124054 256.733063 266.081482 11316.570312 266.101593 48.941158 266.113342 51.933151 266.603394 33.078213 275.092987 104.584068 279.080536 40.460663 280.133362 506.013184 281.121918 104.736328 284.082733 63.957939 290.118988 451.502716 293.104675 275.374481 307.118286 128.539444 308.128448 34941.921875 308.147583 170.858002 308.895416 25.037714 309.483948 43.047928 310.157532 18.988337 310.313782 13.107171 310.699493 38.656029 379.164764 787.577698 379.177216 117.919106 END IONS BEGIN IONS TITLE=CCMSLIB00016269136 PEPMASS=378.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC334 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C19H24FN3O4/c1-2-3-4-18(24)21-12-15-13-23(19(25)27-15)14-5-6-17(16(20)11-14)22-7-9-26-10-8-22/h2,5-6,11,15H,1,3-4,7-10,12-13H2,(H,21,24) INCHIAUX=VDYNNEONIWAXDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269136 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269136 SCANS=5242 39.023888 69.324806 42.03376 219.809692 44.013756 50.579353 44.04977 188.656189 45.033516 379.007629 53.038647 68.880554 55.054363 3234.457764 56.049553 4208.583008 69.070274 98.272247 72.044395 75.176682 74.061157 53.753784 79.055656 158.893845 81.056328 61.118427 82.02932 266.657104 82.066086 102.124428 83.049034 289.306854 84.081703 95.048424 85.045403 71.157616 86.060326 43.36055 88.075394 41.541695 89.037567 66.032814 91.054016 69.917191 92.049477 57.36306 96.080208 255.36969 97.044891 145.112167 100.075302 207.965057 101.627296 52.303734 104.048714 80.382675 108.038422 54.575336 109.044769 258.140564 110.041458 130.531296 111.056931 61.982765 115.054344 173.09053 116.050011 520.550293 122.040634 238.340576 122.051315 64.420898 123.060867 47.120445 124.055824 722.268188 124.075989 251.377762 125.05043 185.123764 126.090096 88.931595 127.076279 92.60704 128.050659 81.523911 130.065384 182.184616 131.060562 255.059723 132.07959 45.161575 133.076859 118.83213 134.039566 191.70845 134.061646 60.166988 135.047607 1832.17395 137.062866 1056.863403 138.091415 97.915176 139.066513 559.700012 142.06694 150.494797 143.060593 375.856354 144.080658 111.004745 145.075378 95.070419 146.040665 183.277649 148.056015 3664.174316 149.050415 645.217163 149.063751 1118.261353 150.075836 97.015198 151.066483 1632.908936 151.076859 193.449402 153.081558 720.784424 154.062073 73.848495 156.0681 188.601807 156.082336 49.424709 156.104752 59.359119 157.075668 275.374756 160.096542 75.762581 161.050278 112.395546 161.063919 258.501862 162.071045 1254.225098 162.0802 46.178669 163.066422 2373.34375 163.079208 161.01973 165.082443 1664.285889 166.08374 46.678799 167.072098 87.369408 168.069702 92.500099 169.076096 920.629089 169.099411 50.480606 171.092621 246.638611 172.054306 179.137344 174.058533 1074.797974 174.069931 169.07518 176.073929 208.013809 176.08606 59.504578 176.096664 43.541794 177.083191 1061.032837 179.062683 153.699081 179.097229 429.109497 180.084702 172.464035 181.077026 322.816772 181.088684 644.760986 185.106842 207.951065 187.067093 186.390488 187.096191 46.346329 189.082062 1439.466187 189.104828 33.670963 191.098099 2063.841553 192.079529 54.865723 195.057037 359.667297 195.092178 3946.511963 197.073135 341.727448 202.088638 47.156723 203.119354 107.842003 205.079529 71.628189 205.112473 112.534508 207.090317 63.897392 209.108261 1357.64917 215.118317 873.448975 217.114807 361.206635 218.097809 47.9627 221.108078 188.634613 223.087662 215.055634 223.125717 522.1875 229.129456 58.692295 233.108749 78.727242 235.085876 84.446877 235.12413 4928.335449 235.139542 87.102921 236.117981 98.412941 238.098602 209.605621 239.082352 64.169029 239.115967 60.395668 241.099319 1553.817383 246.137497 69.684822 250.088211 39.76939 250.097717 300.091156 251.142624 77.066895 252.114487 850.642517 252.150558 104.369682 252.15889 109.642441 253.09613 97.658096 261.137878 223.030273 262.135925 736.095947 262.144501 47.297314 272.1586 66.555054 278.130951 202.052368 279.114075 89.095558 284.177246 58.880394 289.160797 164.106186 296.139954 5237.20752 297.154236 27.868874 316.181915 79.868713 334.156982 60.933559 334.192719 1112.431396 378.181824 3754.541992 END IONS BEGIN IONS TITLE=CCMSLIB00016269137 PEPMASS=349.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BL-1021 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN INCHI=InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3 INCHIAUX=DOIAVGICIXNFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269137 SCANS=5243 44.051579 87.503113 55.053627 169.202774 58.028664 182.523254 65.038994 190.829422 68.051262 52.560524 69.033295 1109.069824 70.064583 658.733826 77.038322 570.908447 79.053947 656.285156 86.05999 677.880066 91.05397 12471.483398 91.061157 42.59993 91.067535 47.909489 100.074844 413.255341 103.05378 1005.078674 105.069672 10815.779297 105.081451 132.836929 113.083855 154.537003 115.053551 1650.596802 117.070015 10079.176758 117.077072 92.500542 117.083206 61.300541 118.946304 22.819918 127.055687 95.379883 128.062622 245.654144 129.069748 2302.103516 129.084946 24.887386 141.069595 895.971741 153.070435 305.08197 155.085236 2513.414551 155.099045 80.975983 165.071503 178.754776 178.07756 958.997864 179.085373 1948.69873 180.095551 82.253082 189.067993 57.849251 190.076782 101.584869 191.085648 4094.872314 191.105713 37.371784 193.101471 149.494141 203.085037 972.892273 204.119537 33.149624 205.100937 1757.726318 205.113113 61.57584 216.08783 49.289928 217.101395 173.970383 218.109039 1553.798706 218.118225 32.710163 231.116898 168.014328 233.132553 7807.328125 233.143494 44.900532 233.152954 84.538017 234.144775 51.09201 234.484818 23.955803 235.302368 13.944665 264.175293 1328.578613 332.188568 108.284981 332.20105 9106.771484 332.22467 13.53608 333.196198 54.968338 333.534729 18.295996 333.621307 16.343525 349.227722 35.411999 END IONS BEGIN IONS TITLE=CCMSLIB00016269138 PEPMASS=472.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=terfenadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3 INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269138 SCANS=5244 37.008308 203.385315 39.023125 534.111206 41.038689 1938.303711 42.033871 473.917358 44.050365 355.337067 55.053822 270.839447 56.049831 988.477539 57.069988 35485.527344 57.07909 445.035004 57.289635 51.331322 57.760635 24.828445 58.065308 158.646454 67.041008 76.068672 67.053917 99.744598 68.049339 1135.679199 68.054604 126.407639 69.068954 157.979828 70.065125 738.302856 74.059021 190.965591 79.053711 298.070312 80.049156 895.819702 81.069931 280.438873 82.064819 2997.515381 82.073761 66.677376 84.080475 244.385406 85.086952 134.642838 86.059982 58.005997 91.05397 6534.866699 91.768013 35.903809 94.065536 696.089417 96.080643 2459.346191 98.096039 1813.654541 103.053757 359.454498 105.033218 307.213104 105.069756 1674.388794 107.086754 155.383347 108.080482 432.137756 110.096336 432.457977 111.104813 1034.30127 111.119812 43.558361 115.053795 556.57196 117.069328 2798.072754 117.083122 153.947464 119.085426 771.896545 120.080582 148.206161 121.087372 141.734589 122.096031 780.866577 124.112083 1812.397217 127.054192 189.726974 128.062164 572.914856 129.069733 6445.40918 131.085464 5426.226562 131.094772 69.46022 132.08342 217.963104 133.100082 158.530243 136.110214 39.76466 141.07048 175.801819 142.073471 36.716709 143.085159 1185.380493 145.100632 269.584381 146.109024 185.652725 147.080078 48.656944 147.116608 3717.805664 147.129669 62.928432 152.062531 105.129402 153.069366 73.992531 155.084503 363.34848 155.096924 38.056332 158.095688 35.259151 159.116791 72.081322 161.096649 1272.283081 161.129074 101.439789 165.069473 150.065948 167.085419 1066.510986 171.116089 178.992264 172.115662 71.425026 173.131912 93.756447 174.128128 276.908752 178.077133 102.126503 181.100449 328.418243 182.10582 54.158424 187.147476 1503.909668 190.073364 123.247826 190.121719 216.965988 191.08696 65.838608 193.102768 67.607384 194.102448 82.305016 203.142273 3038.786377 205.102722 200.370087 206.108551 48.656395 207.117599 62.100929 215.083694 58.563892 216.093323 154.097641 216.175064 726.287048 219.113602 286.270569 219.118668 114.232048 228.174713 129.199036 230.189514 954.665344 231.116974 154.981827 233.130432 134.633545 242.190323 436.364105 246.185577 545.431885 248.143661 224.485077 248.203369 78.293633 250.158417 769.229675 252.173676 161.395737 256.2034 69.582664 262.159027 3799.454102 262.171478 161.317261 268.206635 1305.382568 271.231049 107.481812 276.171783 219.961838 280.170288 823.79425 288.17749 316.166565 320.203552 50.961094 379.228424 105.529648 380.239655 78.474609 436.042725 27.564165 436.144379 34.395977 436.252838 103.469559 436.268585 249.849243 436.300446 69092.554688 436.325195 886.512817 436.918823 51.858276 437.128845 73.782898 437.162598 37.917824 437.287872 374.345856 438.006531 32.346134 438.410431 22.561953 438.721313 27.120749 439.845154 38.937428 445.579041 40.104042 454.310211 20733.728516 454.327881 258.809814 472.320587 2910.43335 END IONS BEGIN IONS TITLE=CCMSLIB00016269139 PEPMASS=281.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=linoleic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC=CCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) INCHIAUX=OYHQOLUKZRVURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269139 SCANS=5245 55.053917 713.483459 67.05407 369.53421 93.067665 84.38073 95.085182 319.261383 END IONS BEGIN IONS TITLE=CCMSLIB00016269140 PEPMASS=459.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prednisolone tebutate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3 INCHIAUX=HUMXXHTVHHLNRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269140 SCANS=5247 39.023422 471.013 41.039169 499.377869 43.018074 664.937134 43.054504 1383.209717 55.054405 118.750938 57.021484 122.568497 57.069954 22726.705078 57.079132 256.532959 57.127396 33.950802 68.057907 112.722923 69.03315 82.740349 71.085281 5227.340332 79.054459 342.72226 81.069489 706.040344 85.064568 174.607101 91.054314 821.815552 93.069695 365.631378 95.048561 218.869843 95.085518 126.231636 99.08046 6823.935059 105.07019 656.511108 107.086288 643.100769 109.064018 111.463272 119.085884 998.864746 121.064522 4135.167969 121.100853 78.729759 125.059166 130.961395 131.085831 105.50563 133.065292 506.487915 133.09996 93.905365 135.080872 1342.731201 145.066299 621.116882 145.101028 261.943298 147.080322 7043.206055 157.102707 156.891022 158.072861 273.423981 159.080841 920.485596 159.116791 147.259659 161.096069 496.545349 165.088974 123.379227 169.065338 87.673729 171.08075 1673.997192 173.09549 1787.608643 175.112717 196.897858 179.10643 87.729759 185.096252 388.388458 187.111237 402.062195 195.081787 91.540482 197.095383 724.022461 199.111435 452.809387 209.095337 453.381622 211.111267 476.630676 213.12645 416.044769 223.111099 2195.679443 235.118927 98.070374 237.085251 57.414074 237.127762 1772.471069 237.141418 57.684319 239.143082 3175.731201 249.126587 220.062866 251.14415 381.52243 259.110168 116.171852 261.128143 265.6539 261.135742 132.106949 263.144287 512.388489 265.159485 1042.122192 266.127899 254.087128 274.136902 259.620789 277.157349 206.367966 279.138092 189.663132 279.174988 801.247681 283.169861 286.84491 285.182892 291.929382 288.144714 83.93338 289.15921 1335.408813 295.170593 151.659378 307.169647 1248.097778 325.180481 1157.446167 405.24353 117.336861 441.265564 491.643616 END IONS BEGIN IONS TITLE=CCMSLIB00016269141 PEPMASS=387.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1616632-77-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12 INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3 INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269141 SCANS=5248 79.051758 257.075256 91.052872 1369.583374 105.069275 2240.01709 105.078354 122.407524 120.080574 175.351089 164.082413 628.915588 268.145874 657.387634 END IONS BEGIN IONS TITLE=CCMSLIB00016269142 PEPMASS=324.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10645986 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2cnc(N)nc21 INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-11-3-15-13(14)17-12(11)18/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17) INCHIAUX=MTDXLSMCTQDWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269142 SCANS=5249 43.013508 9856.378906 43.02372 87.942993 45.03001 36.658386 52.014923 53.608913 55.026146 242.488052 57.030285 3834.506592 61.02528 850.575867 67.027794 473.093719 79.027267 1166.062988 82.038101 81.535332 87.041908 604.497559 92.023079 371.40921 94.038704 1834.191406 94.126595 19.301952 99.043755 261.465424 104.022102 191.401459 105.050346 66.488319 106.040184 522.039978 108.042191 292.404175 109.049614 2086.539551 117.054375 1208.905518 119.035019 1125.228882 121.050461 1697.204956 131.034195 303.039429 136.061478 20494.507812 137.043564 72.603012 137.048538 54.153378 147.065933 365.359375 148.061722 15449.989258 148.075424 47.328892 149.030655 61.431187 149.056122 58.979893 159.064819 3562.875244 166.074936 70.296227 264.107269 88.061409 324.132416 141.652634 END IONS BEGIN IONS TITLE=CCMSLIB00016269143 PEPMASS=401.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162710 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCCN(C)c1nc(-n2ccnc2)ns1)Cc1cc2c(cc1)OCO2 INCHI=InChI=1S/C19H24N6O2S/c1-3-24(12-15-5-6-16-17(11-15)27-14-26-16)9-4-8-23(2)19-21-18(22-28-19)25-10-7-20-13-25/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3 INCHIAUX=FOTUQDHAUZALNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269143 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269143 SCANS=5250 51.019604 240.63504 77.036682 5424.628418 77.045135 83.857491 79.052322 3889.199707 88.019196 112.714989 94.038849 85.857491 95.047699 181.927414 105.032715 3205.751465 105.044693 134.412384 105.800186 18.505009 107.049202 267.130035 135.030838 186.922211 135.043488 113740.984375 135.057571 1164.224731 135.30864 29.670006 135.382446 92.006546 135.389832 109.313431 135.710007 16.670006 135.813614 26.274996 135.827988 51.484974 135.98439 30.274996 136.016602 38.032509 136.025192 40.98753 136.195206 50.142506 136.259262 25.297485 136.464874 31.262524 136.728958 40.026627 141.037109 103.714989 142.043167 160.659988 223.084717 74.835007 265.12558 120.052544 401.174042 936.587769 END IONS BEGIN IONS TITLE=CCMSLIB00016269144 PEPMASS=432.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06459988 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CC(COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)C(OC)C1 INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25) INCHIAUX=ODMXWZROLKITMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269144 SCANS=5251 55.014671 673.777344 80.048218 178.601929 82.063126 4214.688965 82.070938 123.666519 85.065125 280.52597 108.080559 75.667397 114.090721 3127.848389 136.075424 387.125519 168.101761 728.273376 265.060425 519.424622 END IONS BEGIN IONS TITLE=CCMSLIB00016269145 PEPMASS=429.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB 243213 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(Oc3c(C)nccc3)cc1)CC2 INCHI=InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30) INCHIAUX=ZETBBVYSBABLHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269145 SCANS=5252 55.013481 102.389572 65.036034 1903.334961 65.511642 14.087451 78.031662 678.786194 80.048271 737.14093 82.027115 84.840279 90.031479 186.217331 92.047943 21799.972656 92.05439 42.509171 92.059998 248.869186 92.998734 32.293041 93.037857 52.94405 93.046906 163.420792 93.066711 245.814224 93.22834 46.11388 94.018242 18.847631 94.027725 181.718552 96.043907 33.046959 104.047241 67.630325 105.044533 300.06424 106.028252 87.551292 106.052116 236.182892 108.043831 1923.389648 109.0588 73.153 110.058685 2346.14917 111.232994 15.1202 117.056137 130.965714 118.053215 179.208527 118.066475 25.939945 119.023994 103.038513 119.059204 432.51712 121.038582 1316.726562 126.053719 78.487885 131.059647 185.899704 133.039139 13399.310547 133.050598 92.818954 133.055954 67.489189 133.065704 31.936691 134.147324 22.240965 137.033493 371.450714 137.050232 42.585262 140.047455 49.999012 142.062469 84.719696 143.073761 82.991722 144.06456 33.205879 145.07402 128.375656 147.055054 1384.015015 151.048996 408.716888 152.049347 31.390318 155.060577 453.759918 155.067963 95.953644 156.068405 722.38324 158.049164 116.551079 158.059998 30.222982 158.082855 156.337814 159.057068 228.695618 159.070618 30.759251 160.049377 130.461227 161.033768 52.214317 167.05986 121.820984 168.067429 321.762146 171.051849 41.651039 171.078186 260.417206 172.087891 640.739624 173.070999 254.051086 180.060593 50.157215 182.075729 175.211945 183.05455 677.388245 183.076263 41.514614 184.085526 76.959084 185.057587 75.667503 185.068619 464.219849 186.066757 117.550682 186.076385 71.760445 197.42363 19.625536 198.065765 62.908031 199.073059 335.56131 200.082458 944.957642 201.081482 138.453629 202.083359 336.781555 210.059296 16.164938 210.066528 660.622131 211.051544 426.367249 212.058701 95.258133 228.002457 18.946442 228.021194 77.009987 228.05162 104.259438 228.060715 111.008408 228.07724 99849.875 228.095825 1259.427124 228.516937 88.368805 228.525513 85.092545 228.590424 14.036339 228.896469 23.81279 228.940933 34.491619 228.95311 29.681252 228.996994 19.219986 229.008499 21.84103 229.150101 22.553783 229.242203 13.111478 229.290054 81.074409 229.309311 26.969765 229.357422 20.541054 229.460083 13.91947 229.501801 32.477715 229.600082 13.557355 229.628754 21.971107 230.023895 18.442049 230.076294 112.24971 230.144547 16.562361 230.998627 20.08264 429.153137 3103.818115 429.179626 51.640163 431.16272 36.33157 END IONS BEGIN IONS TITLE=CCMSLIB00016269146 PEPMASS=472.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1633350-06-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1 INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34) INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269146 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269146 SCANS=5253 42.028847 209.340012 42.033245 40.17585 44.044468 40.336498 55.014702 1668.006104 55.02253 114.155441 55.050781 106.528221 56.029552 36.459171 56.046131 307.751953 65.036011 224.892593 67.03978 41.095734 67.051476 479.269012 68.046791 124.96714 70.062675 237.903641 72.042236 112.685616 77.037247 292.312103 79.051941 1593.505371 80.047371 672.519165 81.068764 261.958344 82.063309 532.09314 84.043343 657.1297 84.078995 86.329697 91.05291 548.068726 93.031769 202.748795 93.068382 872.959351 94.051422 60.172264 94.06282 184.023499 95.084442 1418.927002 96.079407 1478.557373 98.058487 102.268768 103.056694 41.733288 104.047943 105.780579 105.068886 1116.424927 107.084572 746.424683 108.08242 61.691681 110.094193 170.868652 112.111481 1383.705933 120.080215 397.024872 121.038803 132.480026 122.050186 144.008606 122.095627 3890.200439 122.106171 168.522583 124.111618 1705.855225 124.121635 19.941952 136.074463 140.965454 137.079071 69.346901 142.053696 47.401932 148.110443 33.890339 150.090042 99.309288 166.123184 1495.404785 170.047791 570.224487 176.106125 190.320618 178.123199 863.927002 181.063354 58.105698 197.057327 74.326988 198.064392 65.652344 199.075546 73.61544 208.074234 106.224388 226.097977 106.947945 262.097504 37.287285 264.111847 241.061401 278.090668 1100.53772 280.109253 126.381027 290.080719 146.251999 290.092926 10833.235352 290.11731 85.616264 291.578796 11.582482 292.108002 297.111206 292.145111 16.112993 304.110046 61.360043 307.119049 81.427124 308.101318 148.900146 309.109314 30.804577 316.101593 30.722845 316.113037 67.464752 318.124023 61.586357 332.103058 163.893738 344.136841 126.899185 358.14682 28.626245 358.15564 41.233978 372.169983 1093.407837 384.17157 1010.597412 400.213318 58.83812 401.196106 983.630188 426.181793 38.651577 429.230225 163.570557 437.18515 37.308067 437.199768 103.209877 454.553772 30.490339 455.167236 58.329037 455.191284 79.257637 455.208282 39545.613281 455.235352 239.889923 455.399902 14.451795 455.827942 28.0228 455.842133 31.932873 456.042206 36.189171 456.153015 27.766594 456.46701 17.21587 456.599213 70.114799 456.783142 38.332085 456.848541 17.874458 456.873932 18.626354 456.904602 11.863986 457.150604 12.098479 457.164093 19.270288 457.211029 320.839264 457.361298 22.546865 457.564301 25.055996 457.732697 43.53363 458.017944 18.704943 458.096588 15.951221 458.274536 10.283896 458.392822 30.515907 473.216705 278.533264 END IONS BEGIN IONS TITLE=CCMSLIB00016269147 PEPMASS=495.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=balapiravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31) INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269147 SCANS=5254 37.004402 96.376953 38.009796 174.195633 39.017693 1096.586304 41.034065 3890.811035 43.049797 12544.253906 43.054886 136.418228 44.059052 98.491737 69.041946 187.195236 71.046791 2676.32666 81.043678 202.561813 94.040016 256.014557 95.023155 744.473938 112.013412 29.356037 112.049751 38544.207031 112.061821 200.642258 112.067345 15.39876 112.701729 20.343666 112.839355 18.424093 113.046455 459.407928 124.050667 65.822762 END IONS BEGIN IONS TITLE=CCMSLIB00016269148 PEPMASS=517.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=balapiravir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31) INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269148 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269148 SCANS=5255 81.044144 103.640076 112.049812 223.297409 122.032982 94.461708 134.031662 254.058258 171.014969 28.555065 END IONS BEGIN IONS TITLE=CCMSLIB00016269149 PEPMASS=396.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162283 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4COC4)c3c2Cl)CC1N INCHI=InChI=1S/C18H19ClFN3O4/c1-8-3-22(5-13(8)21)16-12(20)2-10-15(14(16)19)23(9-6-27-7-9)4-11(17(10)24)18(25)26/h2,4,8-9,13H,3,5-7,21H2,1H3,(H,25,26) INCHIAUX=CJHRREBFISGMEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269149 SCANS=5256 53.006512 140.207993 55.058601 161.668533 57.037186 57.683083 67.057487 177.333008 159.048264 221.024353 167.005646 67.133896 187.068054 60.773781 203.060791 48.087048 215.062561 90.207428 222.011566 522.83728 225.005524 41.536591 249.021805 641.492188 250.067383 242.005737 251.002747 88.87603 251.036942 97.335907 254.081833 91.77356 255.091965 207.156891 269.107758 263.992126 278.062256 1393.971191 279.033997 356.054535 280.057709 61.61554 281.036316 49.459755 281.048798 313.568787 290.071838 72.410667 303.069275 143.603729 305.054108 90.731461 305.085144 7126.351074 306.11203 17.541088 307.083618 417.256287 310.078156 46.327038 325.039917 564.846741 335.095642 5514.489258 335.109741 168.143295 336.052795 355.984741 358.102783 127.621971 378.09967 417.786407 379.0867 1123.30481 396.109406 143.763565 END IONS BEGIN IONS TITLE=CCMSLIB00016269150 PEPMASS=487.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVE-6971 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(C(O)CCC3CCN(CCSc4cccs4)CC3C(=O)O)ccnc2cc1 INCHI=InChI=1S/C25H30N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30) INCHIAUX=DSLCRNMTGWECHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269150 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269150 SCANS=5257 70.997818 407.329254 114.967331 4431.404297 114.979286 41.602417 116.963348 104.054611 142.998764 628.94165 160.077362 85.188492 186.091995 80.862503 371.195618 57.441456 425.172943 223.847382 451.152405 35.661255 469.160919 293.783844 487.174438 181.61264 END IONS BEGIN IONS TITLE=CCMSLIB00016269151 PEPMASS=466.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162850 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(N)CC(C)C)cc2)CC1 INCHI=InChI=1S/C28H39N3O3/c1-4-34-27(33)28(23-8-6-5-7-9-23)15-18-31(19-16-28)17-14-22-10-12-24(13-11-22)30-26(32)25(29)20-21(2)3/h5-13,21,25H,4,14-20,29H2,1-3H3,(H,30,32) INCHIAUX=NTUIFBYTQPFTLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269151 SCANS=5258 77.040169 34.4063 86.098137 1069.412109 93.059746 134.139664 93.071007 85.109612 118.065308 51.042286 120.081024 6670.550781 120.092194 42.419933 233.164017 315.177032 246.148666 207.504547 353.222443 591.414246 363.20517 44.360771 392.272003 260.882385 420.263153 89.987106 466.306946 1025.616699 END IONS BEGIN IONS TITLE=CCMSLIB00016269152 PEPMASS=320.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lanoconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1 INCHI=InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2 INCHIAUX=ZRTQSJFIDWNVJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269152 SCANS=5259 53.017536 122.124107 67.032516 96.805573 68.039696 3540.770752 68.981781 1033.312988 68.986122 77.824692 69.97731 1610.821167 79.031334 1595.941772 83.991493 122.066216 84.002953 36.866302 94.040459 188.738464 95.991135 276.020203 106.040504 5862.199707 106.050339 71.008781 111.001495 1258.356323 118.039734 229.459564 123.00135 7504.260742 123.013542 187.228531 124.995697 96.769905 134.017105 100.042778 137.015427 119.14093 138.012161 4032.247314 150.01207 28986.333984 150.026245 88.124138 150.032104 72.789948 150.91954 10.871004 150.927856 20.281483 151.02272 68.808144 152.009201 230.474442 181.983414 369.264252 284.031769 62.190933 320.007629 701.118408 END IONS BEGIN IONS TITLE=CCMSLIB00016269153 PEPMASS=370.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AL4623 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC1CN(CCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16) INCHIAUX=XACIEZJJSXJZMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269153 SCANS=5260 45.040253 231.845734 46.070999 3101.311768 46.079308 125.989944 56.05415 228.120941 59.052822 3486.519775 92.049881 325.144501 94.066696 199.204819 94.995857 118.68457 96.004242 357.268585 104.050629 417.752106 110.020912 78.620796 121.012062 306.721619 122.006691 255.61763 123.014381 5336.144531 125.008537 156.573959 136.021622 6417.666016 137.019241 161.4832 138.037277 317.526855 148.021484 886.457886 148.074646 247.312256 149.029083 3689.91333 151.044724 1767.071411 152.018021 223.805511 154.03154 107.869011 166.031555 241.691452 170.064697 90.083885 180.047974 674.946838 181.055298 5978.569824 183.051163 162.313065 196.042236 587.537476 221.935303 71.453033 229.009384 1229.122681 248.981934 78.2416 261.035034 558.147949 END IONS BEGIN IONS TITLE=CCMSLIB00016269154 PEPMASS=505.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163174 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C20H34O13/c1-7(2)17(27)29-5-9-11(21)13(23)15(25)19(31-9)33-20-16(26)14(24)12(22)10(32-20)6-30-18(28)8(3)4/h7-16,19-26H,5-6H2,1-4H3 INCHIAUX=KOMUDLPZKZBRCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269154 SCANS=5261 273.094421 2236.634277 505.190948 3336.814453 505.226959 35.664055 506.17218 155.161697 END IONS BEGIN IONS TITLE=CCMSLIB00016269155 PEPMASS=383.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB 204070 hydrochloride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1 INCHI=InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3 INCHIAUX=AOOSJYIINXVNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269155 SCANS=5262 39.029987 361.527863 41.045567 538.691956 42.040615 276.726685 44.055576 860.168335 55.0592 358.078247 56.053425 699.372498 57.07399 860.864563 58.069393 2139.853271 68.051598 92.615227 69.061401 101.145508 69.07299 1660.102173 69.080711 96.780159 70.067993 1636.970825 72.083435 144.302429 79.057007 80.273727 81.072327 204.624435 82.066467 486.747772 84.081429 154.410553 86.09832 407.142212 96.082001 170.510223 97.090378 59.872364 98.097466 12379.865234 98.106842 188.523956 99.995544 414.67511 100.113319 1526.406738 112.112411 1828.228027 112.127213 24.33621 120.044441 76.173248 125.119347 134.24556 126.128014 352.029968 138.994339 149.450165 148.039474 638.908752 149.038986 107.987175 149.055847 97.714211 154.128769 58.328449 154.15892 48189.390625 154.174362 417.887085 154.189346 29.822332 154.520752 26.42914 154.681274 19.593241 154.865387 25.486349 155.033905 25.702433 155.556885 21.492178 155.593323 10.309554 155.984604 4534.229004 155.994827 146.996796 156.020859 323.741974 157.980957 781.884644 166.99054 249.4263 172.168839 408.464172 183.979477 3206.898682 184.015884 211.582947 212.011032 25668.207031 213.287476 52.135036 213.734344 13.26707 213.974899 55.356411 214.007568 3627.22876 383.172516 113.936646 END IONS BEGIN IONS TITLE=CCMSLIB00016269156 PEPMASS=439.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163083 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c(C)cc1 INCHI=InChI=1S/C25H27ClN2O3/c1-17-9-10-20(25(30)31-2)15-23(17)18-5-4-8-22(14-18)28-12-11-27-16-24(29)19-6-3-7-21(26)13-19/h3-10,13-15,24,27-29H,11-12,16H2,1-2H3 INCHIAUX=DULSVEAHHLLPLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269156 SCANS=5263 42.040016 347.306396 44.054962 102.929756 54.037735 94.239937 59.016808 692.085876 68.051079 55.467258 77.041374 305.252289 79.057297 114.963249 80.051445 180.591644 89.040138 58.995667 91.056007 502.151398 93.035217 52.837505 94.066124 101.327789 102.047646 132.936401 103.055138 2400.968506 103.060471 45.926403 104.063683 136.984283 115.054253 1176.134521 117.057884 1423.016846 117.070778 1344.615234 117.087502 61.297562 125.015533 4354.427246 125.023537 67.380409 127.012123 565.367737 127.054604 481.111206 128.062088 897.9599 128.069321 83.928345 130.064865 3068.493164 132.081543 100.784843 138.009598 37.306961 138.022919 125.174507 139.031097 950.312256 141.028931 139.276779 142.040222 60.656345 142.066422 48.486366 144.080444 919.395935 145.063263 130.271133 145.088867 1548.832153 151.02037 303.474121 151.030945 1607.882568 152.025879 368.292023 153.046967 99.830971 153.072067 31.333492 154.042419 1513.137939 154.065155 59.072144 155.060898 55.531155 156.039917 90.50618 163.031494 245.622269 164.024918 121.037918 165.032623 101.6604 165.06778 193.330704 165.073334 148.595322 167.085678 339.53009 167.090591 32.445621 168.057693 181.521713 178.040817 229.157791 178.076569 58.85091 180.057281 8618.030273 180.068146 143.568207 180.080124 110.643761 180.093781 65.955383 181.099716 117.994438 181.399384 13.113638 191.070328 141.527939 191.086578 127.713936 192.080338 178.591095 193.088638 413.193787 194.088974 61.051872 194.096909 543.277588 195.118729 42.365528 198.068283 1145.689575 199.066727 65.007484 200.065201 198.924637 206.097885 92.317184 207.103409 109.205048 208.111938 1800.833496 208.120636 22.845932 209.089493 17.17408 209.11998 3684.113525 209.136276 34.052303 218.098267 272.947479 222.127029 271.384399 224.144043 330.324127 234.091995 963.154297 235.095169 50.967407 236.098145 52.575779 236.107239 1244.017212 237.113403 44.638092 238.085953 101.544739 240.10437 42.181953 252.099716 60.119194 253.107269 254.378479 253.113892 216.193649 254.119064 423.46579 266.114471 116.015701 268.133362 20092.03125 268.153137 151.486618 269.104065 12.464445 269.148102 141.696686 270.431488 10.073306 282.139191 142.286713 295.147217 31.440073 378.136169 83.521973 379.130188 62.494255 389.141937 148.672073 404.14209 150.89537 421.169281 259.190277 422.161713 23.399694 END IONS BEGIN IONS TITLE=CCMSLIB00016269157 PEPMASS=426.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7289969 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1 INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3 INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269157 SCANS=5264 219.088318 30.374443 247.083878 56.214893 295.152557 27.814026 426.101868 31.005829 426.179108 3454.628418 426.211853 49.860744 END IONS BEGIN IONS TITLE=CCMSLIB00016269158 PEPMASS=404.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7289969 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1 INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3 INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269158 SCANS=5265 51.027283 55.633873 63.026146 24.874863 77.040817 727.223999 78.035271 319.603027 84.081734 141.152145 89.039581 234.23233 92.051682 34.485741 102.03508 143.752213 104.050262 128.045975 105.034561 16.332926 105.044075 34.189342 109.054489 24.832436 116.049774 1242.322021 116.060432 54.639309 117.0495 27.602509 120.044434 62.869976 130.029037 2452.650146 130.039902 288.742096 130.78035 19.265184 134.061432 36.915817 141.045883 30.846823 142.052505 560.046875 142.088104 53.609997 144.043793 267.307648 158.118469 97.621208 165.070404 112.652328 166.072403 39.679173 169.039261 21.81316 169.053528 40.319958 191.072845 172.268082 192.06778 15.743201 202.066055 36.556969 204.079666 25.097879 217.076065 29.021507 218.082977 310.107452 219.092026 1762.519043 219.108536 47.425339 220.070282 16.030218 220.075012 399.665375 220.100418 34.432747 247.061935 16.969093 247.075195 32.29686 247.086517 22699.494141 247.104599 112.846474 247.282745 18.197216 247.881332 11.650599 248.081711 11.958754 248.102341 19.012066 248.110626 18.527016 248.390533 14.872292 248.594894 18.508612 248.636124 25.752176 248.910568 22.107113 248.981873 12.226447 249.044205 11.240271 249.847885 13.190262 END IONS BEGIN IONS TITLE=CCMSLIB00016269159 PEPMASS=413.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Treprostinil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27) INCHIAUX=PAJMKGZZBBTTOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269159 SCANS=5266 55.059505 49.267788 355.227386 53.226032 396.220245 89.212631 413.23053 3540.483643 END IONS BEGIN IONS TITLE=CCMSLIB00016269160 PEPMASS=391.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Treprostinil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21 INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27) INCHIAUX=PAJMKGZZBBTTOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269160 SCANS=5267 43.063118 131.221191 55.059479 409.839355 67.057289 1189.370361 69.073189 366.217224 79.055809 340.730072 81.07135 984.647644 91.058365 90.341667 95.086426 1348.196777 97.10408 112.537857 107.050163 1044.313843 109.10125 292.776642 128.062576 740.614197 131.04924 1047.396973 133.065643 56.154709 141.070068 790.752136 144.056122 128.120468 145.064331 863.826172 152.059418 78.402901 155.085922 80.570114 157.06456 1240.564819 165.068558 90.356155 169.064728 580.944031 179.08873 263.195251 184.088837 312.465424 193.09964 78.786049 197.096069 1475.638794 203.069702 922.066711 211.113113 620.284973 215.069168 1157.041504 217.086594 391.656647 227.142776 75.805794 229.085938 279.260681 231.102783 119.046738 243.101654 1436.812256 257.116638 446.779114 271.132538 159.570114 309.223419 220.606323 313.179871 85.93351 355.229492 712.915344 END IONS BEGIN IONS TITLE=CCMSLIB00016269161 PEPMASS=371.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-554418A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ccc2c1c(C(=O)N1CCOCC1)cnc2Nc1cc(Cl)ccc1 INCHI=InChI=1S/C19H19ClN4O2/c1-23-6-5-15-17(23)16(19(25)24-7-9-26-10-8-24)12-21-18(15)22-14-4-2-3-13(20)11-14/h2-6,11-12H,7-10H2,1H3,(H,21,22) INCHIAUX=VARGWBUXBMFVJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269161 SCANS=5268 42.034653 820.9823 70.028908 7019.720215 72.043488 67.847603 77.040077 39.769772 84.043365 113.251534 94.065582 106.541168 104.048492 205.710358 106.064926 926.206787 110.999519 110.693573 114.054909 2591.136719 118.053001 113.710365 119.060638 1849.829224 127.01619 90.754608 129.044006 217.397797 131.060516 3687.103027 133.076111 101.0 146.07193 285.219574 147.052826 79.458832 149.07106 132.585403 159.054108 250.916031 174.066818 169.509216 220.085495 90.381004 221.093063 220.813187 250.08992 75.496933 250.097717 104.294151 256.064697 435.007782 258.078156 497.427246 284.059143 857.349426 286.074066 3302.125488 335.153046 179.259644 371.127136 36530.984375 371.150604 317.995483 372.633728 69.016792 END IONS BEGIN IONS TITLE=CCMSLIB00016269162 PEPMASS=316.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4226362 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC1(c2cc(Cl)c(Cl)cc2)CCC(C)(O)CC1 INCHI=InChI=1S/C16H23Cl2NO/c1-15(20)6-8-16(9-7-15,11-19(2)3)12-4-5-13(17)14(18)10-12/h4-5,10,20H,6-9,11H2,1-3H3 INCHIAUX=BLESHHZNRPCXQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269162 SCANS=5269 44.050182 60.130196 46.065594 2082.61377 53.038879 77.526993 55.053993 304.112946 58.06546 1622.841675 65.03923 47.632015 66.046608 73.707382 67.053894 155.873779 72.986351 78.082001 77.038719 907.662292 79.054649 1754.467163 81.069946 7596.982422 81.079384 84.147621 91.055084 564.574951 93.069855 1108.389893 102.0467 156.005325 107.084854 100.699295 115.030624 92.969803 115.054176 653.299988 122.999893 1066.203369 128.060867 93.801735 132.96019 77.808342 137.015549 305.024963 141.071152 359.972748 149.016602 365.945923 150.022171 723.841003 152.019363 74.494469 158.967621 51.91391 158.976288 22062.529297 158.992096 126.268837 158.997452 24.637907 159.570892 15.75036 159.834198 15.725514 160.97316 1817.223755 162.019821 374.20105 172.991943 840.171448 174.989914 97.892151 175.029373 168.023514 176.037857 705.902161 184.992126 749.10321 185.022949 26.582659 186.989548 337.960876 187.008865 113.227394 196.991364 2052.715088 198.990417 347.795013 202.017166 111.178604 203.063721 87.403069 210.998657 29.737928 211.00766 1335.208374 213.006149 197.978439 217.07579 140.693466 219.095139 96.848763 225.025742 194.947281 253.054443 2644.592773 255.050659 193.671494 298.112579 3304.391357 316.119415 438.184418 END IONS BEGIN IONS TITLE=CCMSLIB00016269163 PEPMASS=537.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mozenavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cccc(CN2C(=O)N(Cc3cc(N)ccc3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1 INCHI=InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2 INCHIAUX=KYRSNWPSSXSNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269163 SCANS=5270 77.038704 616.273682 79.054169 1014.47345 80.04937 75.141632 91.054375 1230.37085 91.066772 84.236916 94.064316 264.953949 103.051651 85.215523 106.037498 68.236504 106.048416 80.519928 106.06501 24723.5625 106.075661 207.004059 106.364441 23.056904 117.068016 186.403137 118.064522 2478.275879 120.081535 1121.378052 121.076691 92.177002 129.070587 118.804054 130.064926 165.856491 131.088089 88.544556 132.080521 502.311066 133.067017 48.288742 134.0961 214.949799 144.079224 97.581757 145.075623 121.217339 164.108292 26.593204 182.096909 125.358688 193.089828 142.328522 194.095566 1610.253296 208.112518 199.28006 211.123093 7812.65625 222.124313 103.343513 224.130951 74.646072 225.135895 92.550507 225.141129 156.443985 248.142685 320.652588 251.122833 146.599915 266.153595 198.630814 281.127289 100.739182 309.158478 91.453125 327.159698 126.083458 327.171539 313.889862 356.176941 265.206024 430.213867 78.596924 431.22226 74.341278 538.291931 80.667328 END IONS BEGIN IONS TITLE=CCMSLIB00016269164 PEPMASS=446.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spiclomazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CSC2(CCN(CCCN3c4ccccc4Sc4c3cc(Cl)cc4)CC2)N1 INCHI=InChI=1S/C22H24ClN3OS2/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22/h1-2,4-7,14H,3,8-13,15H2,(H,24,27) INCHIAUX=CFOYBMUYCBSDAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269164 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269164 SCANS=5271 42.034016 423.257935 44.049694 247.002014 46.996445 37.381912 56.049641 547.552673 65.038231 66.901413 70.065216 1419.695068 81.052048 44.834881 82.064995 2525.730469 88.020874 242.259552 94.063583 128.518829 98.097649 295.04361 99.026627 679.071533 100.022041 90.774902 111.028091 73.749969 111.09185 1037.22522 114.037483 226.457825 116.012764 86.325493 116.017326 250.310837 116.054466 81.640549 117.069336 73.819252 128.017624 67.673355 128.05275 505.712097 130.031174 182.997482 139.123428 630.460571 144.04744 379.725983 155.064056 545.831787 156.048294 731.985718 156.842102 10.916269 171.095932 90.506401 185.074371 6765.986328 187.091904 236.583755 211.045959 59.036118 213.105423 8601.928711 213.121124 55.302429 214.042908 154.236374 214.097534 56.996723 215.098999 91.949631 215.801285 17.863556 233.005753 239.652573 235.002823 64.565765 239.077896 401.310913 246.014206 991.516418 248.013489 176.979645 260.022919 170.019058 260.030212 528.493042 262.023895 80.494522 274.044769 408.60907 303.071869 56.73716 446.111237 1269.476562 447.128998 34.22382 447.386993 10.803405 END IONS BEGIN IONS TITLE=CCMSLIB00016269165 PEPMASS=465.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naltiazem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C26H28N2O4S/c1-17(29)32-23-24(19-9-12-20(31-4)13-10-19)33-25-21-8-6-5-7-18(21)11-14-22(25)28(26(23)30)16-15-27(2)3/h5-14,23-24H,15-16H2,1-4H3 INCHIAUX=GWVJLVHNKMLXRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269165 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269165 SCANS=5272 42.033894 111.981438 43.018063 39.033195 44.04961 105.905159 56.04945 31.457291 58.065247 1106.286499 58.071152 37.591145 70.065834 251.649521 72.080994 6034.831543 72.087013 50.813911 77.038139 44.025841 91.053055 74.620163 109.065353 267.355865 115.054726 1330.337158 121.064888 439.354645 133.063431 69.728828 134.06839 30.193336 135.0784 42.156208 135.082108 14.888508 137.059952 1685.165527 137.067032 120.200439 148.05455 30.802042 149.059753 175.876709 150.012741 139.400391 156.044968 57.596607 159.026413 5599.893555 159.03804 59.021519 159.046646 37.339748 159.76886 14.524208 161.023788 114.83847 161.059875 261.182617 163.076813 80.406158 165.038315 71.498779 166.064865 53.89642 167.074158 235.596985 168.080719 484.296936 177.053635 111.482857 186.037827 69.724426 196.075165 69.340797 198.037827 15.828588 200.017563 246.364838 200.042847 48.095638 200.052643 6829.80957 200.06749 141.834183 201.045135 42.616886 201.069641 79.8582 202.04895 109.422592 211.125488 38.34687 214.033325 53.693066 219.065491 37.883217 224.052643 185.762131 226.028992 53.350796 228.032257 25.315496 228.047882 32984.378906 228.065948 82.8899 228.16362 13.371428 228.614273 12.509441 228.745514 21.341389 229.04097 52.072422 229.064713 127.131248 229.079742 26.91762 229.176086 21.817841 229.190689 13.795248 229.265549 20.69198 230.059158 149.233688 230.231369 10.822947 231.173233 10.149169 231.876434 19.390179 241.052765 76.713585 241.055832 1064.695312 242.08136 44.172016 245.110336 41.749241 257.108704 25.079243 273.104675 671.416443 273.115906 14.505659 280.464905 28.415369 284.078735 32.81971 360.10614 1022.334717 362.121185 456.626404 363.133179 54.685707 378.117096 160.176987 379.123169 67.254456 405.164337 56.589783 420.124725 153.469254 420.128662 89.174416 465.182587 227.520035 465.18988 45.11314 END IONS BEGIN IONS TITLE=CCMSLIB00016269166 PEPMASS=398.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL506340 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCN1CCC(CNC(=O)c2cc(Cl)c(N)c3c2OCC3)C(O)C1 INCHI=InChI=1S/C19H28ClN3O4/c1-26-7-2-5-23-6-3-12(16(24)11-23)10-22-19(25)14-9-15(20)17(21)13-4-8-27-18(13)14/h9,12,16,24H,2-8,10-11,21H2,1H3,(H,22,25) INCHIAUX=IILJHWIWBVFCOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269166 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269166 SCANS=5273 42.03381 208.307953 43.018539 118.384468 44.050079 4568.179199 44.055553 94.15551 45.034798 285.690521 56.05162 92.922913 58.065536 847.989075 67.054665 947.911987 70.066559 105.308342 73.064987 244.766632 79.054337 199.997894 81.070511 264.924072 82.065582 351.687653 94.063568 128.616867 95.071396 192.535965 102.091766 579.084534 104.049667 625.690918 108.08078 619.845276 110.096581 5297.068359 110.109421 26.615915 110.858154 18.615149 113.016083 336.766632 122.998375 261.002502 126.091499 61.613998 128.106125 155.23259 132.044632 685.214783 133.051483 1373.534302 140.026154 485.746918 150.99324 261.612091 154.005524 184.305847 168.02121 196.385239 168.13826 3835.299316 168.151749 32.461552 168.157852 87.923103 170.119431 135.229721 174.079224 157.002304 182.036789 345.356628 183.149216 89.307762 184.030075 112.230873 184.134018 141.001343 185.163559 383.459442 186.148392 890.795654 195.959244 36.385426 196.016006 49132.8125 196.03392 197.924438 196.430023 16.461361 197.368881 30.922531 197.941788 18.538256 198.012955 6313.19873 203.174652 278.380066 209.048386 258.129791 279.089325 6182.225586 322.131622 528.856567 324.131012 46.153404 380.174347 5783.858398 398.184692 2329.371338 399.173279 73.306999 END IONS BEGIN IONS TITLE=CCMSLIB00016269167 PEPMASS=299.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nialamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22) INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269167 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269167 SCANS=5274 35.783577 11.0 55.018681 221.0 55.99221 11.0 65.038376 354.0 66.033638 52.0 78.034164 1427.0 79.042656 109.0 80.049278 265.0 90.943321 85.0 91.054192 5047.0 91.061684 80.0 91.138138 36.0 92.389893 41.0 93.04776 95.0 94.103668 28.0 95.059853 44.0 105.044228 903.0 106.028152 2196.507568 106.615662 24.0 106.704872 13.0 121.039726 1337.0 122.07299 86.0 122.359482 24.0 123.054138 371.0 132.056213 73.0 136.049423 58.0 138.066254 367.268188 138.071426 112.731796 150.066483 668.0 192.076599 335.0 702.824219 11.0 1186.404053 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269168 PEPMASS=386.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAMIFYLLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3 INCHIAUX=VVUYEFBRTFASAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269168 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269168 SCANS=5275 42.034203 508.97171 42.039387 58.411957 44.049946 792.573425 45.033829 842.617432 51.023781 151.639114 54.033844 863.20343 56.049889 328.687988 57.045433 64.975082 57.057655 63.196987 58.065102 875.6828 66.033638 120.020126 67.02887 215.825348 67.04184 333.180969 68.049553 1054.638794 69.044769 1066.223755 70.065613 971.013916 72.080765 2860.129883 74.060112 165.843414 77.038887 855.889343 79.054184 3378.863037 81.044846 141.339996 82.028488 227.918198 84.081917 129.014343 88.075233 979.464783 90.091339 283.446411 91.054131 7861.882812 91.062935 227.233765 93.044006 114.444046 94.028305 85.100479 94.052177 160.776749 95.050285 122.480316 95.06076 4596.623047 96.044388 372.401306 96.079704 118.123604 98.096069 592.358459 102.091316 6056.226074 102.100166 41.430233 103.054283 2733.009277 103.06176 191.673981 105.009842 89.145821 105.02034 93.319855 105.043564 132.571945 105.069778 67474.664062 105.0821 760.314331 105.367653 52.041782 105.720741 60.864857 105.856041 44.250053 107.023682 177.650314 107.060341 247.568176 108.031029 119.441101 108.055946 564.725769 108.063011 91.159698 109.040779 70.334633 109.075859 131.816437 110.070984 182.29541 114.091667 92.551254 115.054703 643.126526 116.050201 243.874512 116.107162 10317.670898 117.07029 922.549805 118.064667 141.647995 120.055893 203.259354 121.039223 42.074207 121.065208 151.986191 122.068924 202.240677 123.055389 3340.148193 128.051315 68.680992 129.069748 479.846252 130.065857 156.91153 134.071274 1009.719543 136.050964 540.577393 136.086014 199.56694 140.057144 119.661636 142.062988 254.831894 143.062042 150.017365 144.080994 922.725281 146.099106 112.469093 149.072754 53.349941 149.081879 143.903442 157.07753 77.819046 162.066498 462.617767 168.080597 118.415314 169.076462 131.779449 171.0905 485.705231 180.075653 319.227478 181.080246 155.337143 183.080353 49.055977 183.09166 71.170303 184.086487 113.639038 193.071991 6761.274902 194.067291 279.155182 195.092453 196.359863 197.095627 78.17662 212.084015 89.018417 212.117416 494.971008 214.096741 169.538528 219.088852 338.177338 222.103241 102.300369 238.14119 236.410019 240.112991 1457.263184 253.145538 253.178955 269.103302 268.775848 296.98349 41.359035 297.001617 59.839714 297.094147 49.426018 297.109894 100.554306 297.135345 88345.648438 297.155609 1515.428833 297.385132 56.306423 298.036469 41.698883 298.123779 143.388214 299.134064 71.687088 300.15918 60.077427 329.194183 126.378487 342.193146 165.336624 368.208923 995.633118 386.147583 57.459633 386.192352 158.375275 386.218506 14475.555664 386.236145 153.565506 END IONS BEGIN IONS TITLE=CCMSLIB00016269169 PEPMASS=525.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RGD-039 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC(=O)NC(CC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)O)C(=O)CCCC1CCNCC1 INCHI=InChI=1S/C26H44N4O7/c1-2-30(23(32)10-6-9-18-11-13-27-14-12-18)17-22(31)28-20(16-24(33)34)25(35)29-21(26(36)37)15-19-7-4-3-5-8-19/h18-21,27H,2-17H2,1H3,(H,28,31)(H,29,35)(H,33,34)(H,36,37) INCHIAUX=RCNHPBQFWAPIOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269169 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269169 SCANS=5276 44.049915 605.095276 55.054134 236.95253 56.049633 995.645386 58.065376 16302.133789 58.073372 128.251175 58.33519 17.629599 58.590469 27.980246 60.080975 829.162964 60.088669 100.256615 67.054558 255.245941 72.081375 673.486816 79.055389 113.92131 80.04982 214.111099 82.065735 205.011292 83.087082 70.24633 84.081886 290.137695 86.094025 59.913635 88.039589 472.922546 91.053703 176.572662 93.070198 239.416595 94.065559 134.544525 95.084969 39.171867 96.078728 99.153107 98.096329 1497.989258 98.103035 55.431297 99.082108 117.512451 103.085976 243.531021 107.087349 154.233902 108.080757 1165.801758 109.101898 495.118073 110.096527 1350.420898 112.113228 175.857346 113.07151 101.696625 124.11113 101.163956 126.091499 64.985382 126.127502 1952.942993 129.102692 524.638489 136.112213 7728.738281 138.127106 1980.422485 142.086075 195.981583 150.126846 325.118896 152.106964 2497.026855 152.143677 106.366608 154.094406 42.483852 154.122513 23166.34375 154.138397 63.14315 154.186066 10.133325 154.224762 33.035698 155.082428 145.456024 155.118622 139.555786 164.142258 223.148773 172.132187 1176.236572 173.09166 1372.316284 178.159424 301.961426 182.152222 161.306503 193.168243 115.144173 195.185547 5566.321777 195.199402 84.751465 196.182755 205.214828 196.199127 58.412155 201.086884 1264.143433 211.180496 3446.61499 219.098053 249.245926 227.140015 48.618168 239.153381 49.846905 239.175415 19322.371094 239.185959 24.016325 239.205383 10.500561 240.16861 194.888565 241.154007 222.393387 241.260681 18.401583 256.195129 12.237537 256.201324 323.745697 282.217438 88.352341 287.161346 1249.796753 308.197418 383.977844 354.202423 4895.504883 354.217682 51.685791 372.212677 5714.959961 479.321686 200.74057 507.316711 315.945618 525.181946 18.30427 525.328857 9453.572266 525.348389 74.112236 525.386658 14.186852 527.672791 10.319469 END IONS BEGIN IONS TITLE=CCMSLIB00016269170 PEPMASS=465.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163174 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(OC2OC(COC(=O)C(C)C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C20H34O13/c1-7(2)17(27)29-5-9-11(21)13(23)15(25)19(31-9)33-20-16(26)14(24)12(22)10(32-20)6-30-18(28)8(3)4/h7-16,19-26H,5-6H2,1-4H3 INCHIAUX=KOMUDLPZKZBRCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269170 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269170 SCANS=5277 43.053093 61.0 43.06134 29.0 69.030411 129.0 71.049316 223.0 85.027695 137.0 97.028481 100.0 293.447571 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269171 PEPMASS=591.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ceftizoxime alapivoxil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1 INCHI=InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29) INCHIAUX=VOPANQNVVCPHQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269171 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269171 SCANS=5278 94.027458 43.467045 123.98333 26.027639 219.028244 108.544395 233.065765 31.874924 248.989883 52.229156 258.991699 43.330444 263.077576 45.583111 275.001923 102.301147 275.045166 150.475464 303.037872 81.137665 303.091583 39.448669 320.011658 10.800563 320.024445 3097.352783 320.045471 39.954304 322.008118 26.885386 322.018921 214.536591 322.033478 21.887461 333.050537 33.281921 351.043182 61.140903 378.026459 33.703159 431.047211 28.754841 561.120667 171.057739 591.128357 247.624176 591.138 85.037979 END IONS BEGIN IONS TITLE=CCMSLIB00016269172 PEPMASS=569.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ceftizoxime alapivoxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1 INCHI=InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29) INCHIAUX=VOPANQNVVCPHQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269172 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269172 SCANS=5279 37.007729 31.851284 39.022732 28.971827 41.039803 220.51149 44.049797 980.925293 44.05331 30.619503 54.034058 44.532257 56.012558 52.06562 57.065762 35.905743 57.070175 6136.082031 57.077717 70.87468 60.044266 63.503727 71.990349 114.101883 74.005302 88.429276 83.990158 33.885231 85.065002 74.028824 85.069496 26.751719 95.060951 38.720406 97.011459 33.587505 99.000076 112.830154 99.984657 113.47599 100.03965 106.981155 102.00058 235.350403 111.055794 50.090637 112.021004 92.881386 113.999962 99.186401 123.055405 25.201405 125.003693 655.730347 126.000969 97.834518 126.011963 2626.959717 126.024536 26.264013 127.018921 157.399734 127.030479 47.429226 127.979141 192.182281 128.006546 158.697693 128.107056 205.698624 138.011902 81.971123 140.998978 163.562378 144.01149 437.719482 144.020065 30.194769 146.006989 37.603493 151.990616 117.743416 152.025635 32.498009 152.029861 47.012554 153.009766 50.296993 155.015549 35.420231 156.022415 725.568054 156.10321 57.848007 156.988327 29.748604 166.033066 149.46463 167.031403 28.268343 167.044281 87.07238 181.007156 51.740372 181.026489 33.93716 182.026718 188.636215 183.025787 35.559036 183.032913 309.600128 184.000763 28.783052 184.018143 109.990005 193.016113 71.065353 196.039444 30.003267 197.048416 531.530334 199.013565 117.403908 199.994308 345.885345 201.044342 62.090832 208.995605 82.492653 209.01207 102.940071 209.978043 37.084232 210.020554 459.431366 211.99559 74.761406 213.041718 171.717789 213.04866 36.770691 221.013184 54.924892 225.042542 147.771942 226.000488 36.206524 227.005402 1721.408081 227.058929 129.47406 228.004517 47.2771 228.067596 37.265701 237.009598 55.130527 237.973877 29.621107 238.007248 49.442162 238.016113 148.306137 238.076508 34.390415 240.015564 35.642014 241.016479 31.739515 241.022644 112.889931 241.038635 865.129761 252.052261 29.108318 252.983429 77.02494 253.020386 80.226341 255.056747 51.731728 257.017578 156.255981 258.023193 639.566101 259.015717 32.326195 259.033691 46.592571 265.021637 60.703804 271.030853 53.438255 278.025085 35.551212 281.016083 30.666628 281.051056 149.202209 281.058105 587.046448 283.031067 143.698166 284.080963 193.401825 285.010101 1125.460815 285.020508 39.224728 286.002441 31.942974 286.009186 28.202629 287.008148 78.429138 293.01828 33.568954 296.080658 200.637802 298.042633 1783.598511 298.055298 36.523014 298.06424 55.461155 299.039032 47.116627 300.033264 26.861885 300.040039 180.305344 310.037231 40.604641 312.059113 61.415909 312.077728 240.101013 322.043518 34.339664 325.029236 25.94903 328.053192 141.980698 329.049835 36.852535 329.061157 310.448883 337.007965 115.120277 352.014374 26.305683 356.04892 406.725708 364.052734 25.527122 366.032898 166.59285 368.02948 27.75485 382.102875 114.123398 384.042908 4066.23877 384.076233 25.44129 408.03891 36.151714 410.058899 113.843002 437.070343 90.444794 455.080048 1246.766235 457.067963 34.247124 468.098816 170.848831 470.082703 26.850992 498.111877 212.331192 569.151001 124.957481 END IONS BEGIN IONS TITLE=CCMSLIB00016269173 PEPMASS=484.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162647 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C24H23Cl2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33) INCHIAUX=PMWOPVBIFVGOET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269173 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269173 SCANS=5280 68.049187 455.014954 78.035789 68.971176 81.044975 90.990196 91.054909 97.751434 106.040459 84.610977 108.056816 67.586159 108.982864 71.273033 109.063744 52.287449 109.075806 984.719116 110.058998 162.901917 110.068817 110.449394 115.053841 545.855896 117.069778 678.237427 117.079651 34.135372 128.062057 121.896301 129.069702 208.980087 131.073181 120.711601 133.06662 56.477436 134.071381 87.817963 141.067947 95.721207 144.080139 56.035183 144.9617 78.78067 145.091354 80.025375 146.096359 445.022278 147.079926 166.067856 157.088745 104.625183 172.938034 48.776592 172.955292 13819.931641 172.968094 172.67128 172.983307 38.498131 173.675507 17.980818 173.97345 16.693222 173.988907 202.330063 174.95256 3632.202393 174.96373 106.883003 186.102142 123.316788 189.981827 1249.940552 191.978485 298.455536 198.101318 915.861023 208.086212 160.894119 209.093811 424.737579 210.086349 72.428535 212.119034 57.971077 220.086029 567.172791 221.094757 1156.883179 222.101715 212.393921 222.109406 148.924347 224.118164 4822.932617 224.152817 86.827278 225.005753 68.952354 236.079666 15.360493 236.118271 15878.78418 236.136124 153.059875 238.122208 50.610962 239.99704 672.932129 240.003693 104.748253 241.992996 331.721497 242.981384 87.761497 251.131714 89.386978 253.143845 325.81546 254.127304 154.408905 255.991974 57.3493 264.113617 562.792358 267.990204 59.740902 282.12326 817.502747 295.154938 243.960358 299.035004 305.585693 380.071045 64.659821 381.069885 32.895687 382.065979 35.595894 382.082153 105.094025 407.084167 116.042007 409.098633 1027.860352 411.090088 201.651169 425.091797 1973.462646 427.091095 845.241638 453.090668 176.351303 455.087769 113.336647 484.134247 94.28392 END IONS BEGIN IONS TITLE=CCMSLIB00016269174 PEPMASS=556.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fiduxosin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2 INCHI=InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37) INCHIAUX=WDTAYDBPNYFWDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269174 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269174 SCANS=5281 55.057728 40.552738 82.06546 41.433662 84.08078 801.686279 135.043869 32.470047 147.043518 55.105885 177.089172 18.125122 204.101242 46.173603 206.120392 104.720428 260.163422 284.258759 280.009338 24.555927 280.021484 128.915085 297.044403 250.885483 309.044495 463.759644 351.091888 363.894104 380.115692 195.074814 380.120605 39.117176 556.100586 32.754486 556.201172 4627.549805 556.229431 49.547867 557.182068 22.065331 557.285217 12.75816 558.187134 26.714333 558.194702 24.378349 END IONS BEGIN IONS TITLE=CCMSLIB00016269175 PEPMASS=576.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alamifovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1 INCHI=InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29) INCHIAUX=VDBGPMJFHCJMOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269175 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269175 SCANS=5282 57.033894 892.032532 59.013493 66.484055 61.009018 358.36615 63.022884 42.942585 68.970291 76.533707 73.008255 55.115578 78.044823 158.995056 81.044579 36.219173 82.040062 28.307884 83.010902 201.196136 86.980202 25.18656 90.994438 1719.626465 91.006805 88.273193 91.012238 39.745415 93.014282 209.854843 95.011658 70.229111 98.980934 73.094826 106.039536 62.915413 107.035278 66.178154 108.043449 179.060806 108.056747 216.49881 109.050743 529.951721 113.020775 3711.850586 113.031044 119.135651 116.990479 165.606476 118.987061 113.488701 120.980904 114.50016 123.067162 46.769356 126.013916 79.355209 126.976631 35.694355 128.990585 326.537201 133.050797 171.414536 134.046097 1637.389771 135.053574 172.606537 135.067657 163.329391 138.065506 133.89415 139.007736 298.224762 139.021042 223.211517 139.026764 97.468613 141.015503 325.950684 141.024536 22.870502 146.981949 76.140602 151.004578 57.5536 156.983704 83.203316 160.062378 785.53479 160.999146 89.156181 161.069794 51.636459 162.076828 76.896118 163.064606 95.859619 165.023285 131.628143 176.991592 204.824341 178.073914 112.879723 178.987549 328.91394 190.073257 233.304443 195.032394 169.822067 200.990158 63.576748 222.043869 33.166302 226.07016 24.951572 228.983688 163.0746 238.991287 36.10553 257.050507 51.034672 258.036438 60.909733 258.070251 77.540199 258.994934 2209.926514 259.013336 114.763481 259.052155 85.184074 273.067322 46.659771 274.064178 27.129152 274.076233 1459.838379 275.069092 35.848701 275.085663 87.438301 287.086517 31.876869 300.090271 422.640839 302.069397 53.042522 303.021179 2351.68457 303.035858 187.263977 330.098511 158.536987 330.105194 168.537659 331.101471 54.060188 409.050812 57.677998 411.067535 171.007645 436.06366 441.75769 437.051575 15.69374 441.019684 175.163757 468.031403 63.401951 560.06073 27.966158 561.06604 25.475555 575.52179 26.667263 576.025635 47.749741 576.039856 91.965492 576.066101 51.158806 576.090515 36272.28125 576.121216 305.747894 576.347229 11.595697 576.587158 34.240597 576.767151 31.95916 576.78717 11.862301 576.896667 30.848545 577.116272 45.571564 577.148438 21.218903 577.386963 34.149929 577.571899 12.59385 577.789917 53.583847 577.982788 15.539202 578.000793 38.91531 578.087646 699.263 578.15332 15.448408 578.314758 22.886299 578.484619 13.242365 END IONS BEGIN IONS TITLE=CCMSLIB00016269176 PEPMASS=569.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carotegrast methyl [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35) INCHIAUX=MMHHPKCJJIFLBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269176 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269176 SCANS=5283 108.985031 35.106998 144.960831 132.998016 146.960205 84.957825 147.092758 45.839539 148.958664 65.344841 149.107224 369.377808 149.113815 16.315989 172.955597 17040.205078 172.967545 202.239441 172.973846 58.246151 172.979691 23.000134 173.967148 22.659964 174.935608 10.830847 174.952515 9676.767578 174.963867 173.150589 174.973328 25.62578 175.964172 14.118443 176.948578 465.704865 177.17569 12.252531 320.13913 528.17688 320.150696 50.733475 321.137848 22.584673 335.151947 64.237373 336.156708 36.186424 337.160919 15.139783 338.145477 152.296082 338.152466 52.085655 348.13501 356.180023 365.133667 37.054935 366.14682 187.456955 380.158905 93.784569 380.16449 27.111082 466.113647 52.52866 468.109375 58.368046 491.10495 251.775192 493.103363 233.47583 493.121246 37.322098 509.096313 86.677643 509.115845 1266.748535 511.114136 1162.799072 512.109985 91.026138 END IONS BEGIN IONS TITLE=CCMSLIB00016269177 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Relebactam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O INCHI=InChI=1S/C12H20N4O6S/c17-11(14-8-3-5-13-6-4-8)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21) INCHIAUX=SMOBCLHAZXOKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269177 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269177 SCANS=5284 55.054195 519.308533 56.0494 352.717468 67.055183 57.523155 68.049103 56.15723 84.08062 928.179504 85.080994 81.176216 141.063995 124.89904 186.087158 116.726471 252.135422 396.129883 269.160156 976.002136 END IONS BEGIN IONS TITLE=CCMSLIB00016269178 PEPMASS=410.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNU 109291 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cc2c(cc1)C(CCN1CCN(c3ccc(OC)cc3)CC1)OCC2 INCHI=InChI=1S/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28) INCHIAUX=UDLSEQDYARNKTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269178 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269178 SCANS=5285 42.034271 1303.05127 44.049828 103.585106 54.033943 132.274643 55.017128 72.086639 56.049465 1082.31543 58.028961 1237.803711 58.065655 161.025421 70.021599 34.254658 70.039001 12.712099 70.064926 19995.744141 70.073189 304.929565 70.544647 10.950289 71.025307 21.915092 71.109795 12.570389 72.081207 274.866974 77.039223 257.087402 79.054779 90.388153 82.051514 153.84639 82.065437 129.585861 91.054428 511.854889 93.069206 54.495209 95.048653 45.788074 97.076027 1426.403198 103.053879 146.701279 105.069511 657.246887 107.048332 193.473083 107.07489 62.573616 115.053505 246.043076 117.056831 185.995026 117.070381 233.292862 118.064651 424.831482 119.049408 124.321793 119.072998 820.323364 119.084023 147.818497 120.043724 52.883732 121.063705 139.74408 121.147301 30.658251 122.060173 227.836655 125.059593 80.652138 128.056564 71.424698 128.062561 175.62706 130.064499 224.685593 131.049286 522.064209 131.086197 396.02948 133.052765 385.914856 133.065048 812.699768 133.088684 15.835155 133.098831 79.119843 134.060272 5616.669922 134.096878 213.038361 135.055054 111.168564 136.075439 157.242783 143.0858 226.354904 145.096054 63.274734 147.068497 268.708527 148.075409 340.265472 150.060394 43.741287 150.091187 1866.812622 157.064957 141.388062 159.044281 197.834335 159.082474 58.226543 159.090179 96.422333 161.075211 31.747683 161.082535 87.3769 161.091125 59.243496 162.091324 5643.749512 162.109909 105.300255 170.069031 55.008572 172.076935 116.890106 174.091232 103.150391 174.115448 543.890564 175.086685 135.760895 176.106735 145.704544 187.07515 551.18634 188.107925 104.35318 189.101501 200.406174 190.085892 2349.604004 190.110138 2744.180908 190.119354 11.511938 191.122803 74.127129 193.132309 167.89946 201.099487 19.292912 203.117661 94.118797 204.126404 62.596695 205.133377 17106.527344 205.14537 56.464592 205.151031 37.747864 206.084671 13.240115 206.149048 36.869576 218.116684 67.950874 261.158081 440.776154 351.20697 50.975365 379.202087 209.753754 380.232025 34.118233 381.237915 34.131081 410.226105 43.258698 410.244019 7169.075195 411.198486 21.271137 412.248535 23.764629 END IONS BEGIN IONS TITLE=CCMSLIB00016269179 PEPMASS=310.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dioxadrol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1 INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2 INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269179 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269179 SCANS=5286 23.970247 42.919994 39.023182 299.072418 41.038853 1041.142578 42.033901 459.888275 43.018414 827.654968 43.054317 681.377136 44.04985 5803.340332 53.038525 429.700806 54.033813 178.146744 55.018139 374.334167 55.054249 4896.558105 55.06139 158.910889 56.049278 2676.977051 56.645397 138.120087 57.033474 3045.230957 58.028671 293.376862 58.065712 476.892426 65.038452 200.941467 67.054314 2661.621582 68.049385 2161.448975 68.061508 77.711952 69.063423 148.020584 69.069725 2399.39917 70.064377 580.05719 71.048645 204.125824 71.086227 515.398376 74.059723 120.092567 77.03862 1072.72998 79.054024 6863.383301 79.060211 208.00032 80.048447 539.768372 81.069786 10820.759766 81.077789 128.824646 82.064835 3963.843506 83.08564 323.532806 84.08065 17796.835938 84.087341 84.562447 84.092331 221.118164 84.098557 84.701546 86.096107 417.39978 91.054085 451.391541 91.063904 50.820435 93.070351 627.386108 94.065483 131.456329 95.073547 660.61792 97.064514 2450.729736 97.088539 309.987854 98.096771 626.87262 99.07943 319.581177 100.113403 265.346375 105.033569 423.947083 105.044678 38.873379 108.080688 2667.911865 108.089516 55.465004 110.077591 90.651146 110.09597 15445.604492 110.104393 257.321716 110.883537 16.473602 111.078453 34.759094 111.090042 52.521599 127.913147 62.611446 128.030411 29.661825 128.08461 121.184647 128.106796 70586.351562 128.12027 770.662659 128.435013 58.650341 128.442139 49.537395 128.977585 16.532669 129.049698 49.94017 129.096222 34.996033 129.215973 33.948032 129.506973 19.390141 129.604431 19.301977 130.047455 25.195328 152.062622 286.92923 165.069305 542.907959 167.085587 1520.040894 167.098938 88.808617 END IONS BEGIN IONS TITLE=CCMSLIB00016269180 PEPMASS=311.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lersivirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1 INCHI=InChI=1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3 INCHIAUX=MCPUZZJBAHRIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269180 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269180 SCANS=5287 39.178547 11.0 41.036453 21.0 45.034081 88.0 68.048286 197.0 80.049812 191.0 81.04261 232.0 95.060112 173.0 109.074699 422.0 121.073242 91.0 122.081696 250.0 123.053123 137.0 123.091713 654.394836 125.070129 82.0 125.108772 26.0 135.090622 164.0 135.805313 34.0 137.107452 504.0 139.551804 11.0 149.10939 64.0 157.027039 23.0 210.2733 11.0 212.346344 11.0 265.103882 42.0 267.125305 249.0 293.134674 82.0 297.122559 29.0 301.890045 11.0 311.151154 366.0 333.353424 11.0 388.650482 11.0 684.85144 11.0 937.513062 11.0 1255.542603 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269181 PEPMASS=434.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2373706 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncc(C(=O)NCC(C)(C)O)c1C(=O)Nc1nc2nc(-c3ccccc3)cn2cc1 INCHI=InChI=1S/C22H23N7O3/c1-22(2,32)13-23-19(30)15-11-24-28(3)18(15)20(31)26-17-9-10-29-12-16(25-21(29)27-17)14-7-5-4-6-8-14/h4-12,32H,13H2,1-3H3,(H,23,30)(H,25,26,27,31) INCHIAUX=MWTLYKULXUQRTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269181 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269181 SCANS=5288 109.03936 3328.020264 134.034164 705.815186 206.091904 176.483688 211.098251 801.724365 237.076859 3526.622559 238.308243 55.907867 274.109192 377.553894 345.109222 8148.209473 345.132812 95.782013 434.196136 241.149994 END IONS BEGIN IONS TITLE=CCMSLIB00016269182 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=naftopidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1 INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269182 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269182 SCANS=5289 41.027225 46.058815 41.038467 48.513985 42.034138 544.226135 43.017956 68.455345 44.049412 122.761421 55.017811 51.435589 55.053463 66.94809 56.049431 2009.456299 56.055058 55.976601 58.065163 1052.719604 59.049225 687.704834 65.038788 48.973412 67.053047 42.381889 68.048538 103.811028 69.044846 57.706451 70.065041 5722.990234 70.072464 59.233315 71.07206 767.123169 77.038712 234.980759 79.054062 199.440216 80.049644 99.928619 82.065239 792.163147 83.059807 152.692856 84.080536 1004.034668 86.059937 117.136086 88.074883 45.519287 91.053856 872.726013 92.050728 102.173538 93.033905 126.35775 93.057816 328.72345 93.069771 103.357254 95.049217 95.201553 96.080933 613.274902 97.074867 253.786255 98.097061 86.581215 100.075943 1210.275635 102.090782 68.272758 103.054344 58.719929 104.049591 105.186569 105.070328 72.491615 106.065186 1213.922974 106.070648 47.732327 107.042839 82.185982 107.048965 428.418152 107.072327 56.213711 108.044518 177.17276 108.080513 170.110092 112.076698 96.871429 114.09124 4219.250488 115.054161 508.037537 116.050674 110.155899 116.064972 41.187733 118.065033 1589.652588 119.039703 38.672947 119.049858 60.314602 119.066681 45.237076 119.077621 87.967606 120.044113 5105.597656 120.056625 91.114594 120.080666 128.027924 121.064606 1107.337769 122.049568 39.002796 123.066399 101.270111 127.054466 312.814789 129.069962 716.458679 129.101852 48.315914 130.065063 137.033051 131.049332 73.855576 132.078079 168.809814 133.052078 221.416946 133.946793 47.801674 134.06012 3888.95166 134.071396 148.431442 134.096298 165.850067 135.081039 180.302444 135.091217 46.270306 136.06456 87.499107 136.075668 8650.834961 136.085419 137.531418 136.091125 64.852692 141.069275 184.918365 143.045853 67.452103 144.082275 149.935043 145.064728 178.506454 145.07634 94.559372 146.060165 240.367706 146.082108 225.740845 147.055283 50.792206 148.061081 38.932693 148.076019 1417.213013 149.09848 42.428307 150.091202 5888.069336 153.070465 277.644135 154.079346 86.394569 155.059845 99.276146 155.08551 1516.388306 155.102554 75.166656 157.064178 1178.725586 159.090347 89.966072 162.07988 105.039322 162.091156 2851.34082 164.106705 418.224213 165.068527 362.089417 168.056427 63.370785 171.079834 69.14994 171.092377 47.357216 174.091187 248.680389 175.087234 589.053711 175.122345 46.318409 175.127243 70.832718 176.107056 143.405487 177.102219 491.45401 177.105133 75.137238 183.080246 1934.93396 184.089844 39.842567 185.096115 69.142235 187.087143 136.385117 188.105423 93.877068 189.102631 325.759979 190.110123 5817.151855 190.123108 63.506992 192.123856 358.276398 203.117416 487.214966 204.114059 47.433544 205.133301 7451.169922 205.14621 54.701614 206.129471 70.179863 207.145523 94.240112 208.114044 44.831974 216.122849 79.322189 216.131073 58.077744 217.132858 209.931473 219.148071 540.492188 231.149277 925.854187 231.1651 47.396263 232.15863 43.652969 233.164597 1062.018799 233.182526 42.51004 235.144119 3431.565186 236.145096 61.626392 244.132599 1445.918823 249.159561 3024.485352 249.171448 150.762222 264.14621 67.214149 270.148682 68.118965 375.208191 158.530563 391.196228 163.259094 391.205811 62.804684 393.217194 12261.174805 393.238098 88.453651 END IONS BEGIN IONS TITLE=CCMSLIB00016269183 PEPMASS=468.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RO4597014 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1c(Cl)cc(C(CC2CCCC2)C(=O)Nc2ncc(C(O)CO)nc2)cc1 INCHI=InChI=1S/C21H26ClN3O5S/c1-31(29,30)19-7-6-14(9-16(19)22)15(8-13-4-2-3-5-13)21(28)25-20-11-23-17(10-24-20)18(27)12-26/h6-7,9-11,13,15,18,26-27H,2-5,8,12H2,1H3,(H,24,25,28) INCHIAUX=MGXHZTQMLYFNMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269183 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269183 SCANS=5290 39.022678 108.878464 41.038925 260.150574 45.045017 110.38987 55.054672 113.752312 56.049061 69.286079 57.045795 176.556168 62.990719 24.867329 67.054314 174.285355 69.069862 944.972473 69.074821 11.951728 71.060799 148.822632 77.037369 59.924179 78.98468 1292.966431 80.062553 63.434151 81.045685 263.618683 81.06971 672.924072 82.030838 96.157242 83.060226 1666.856323 84.043976 80.366035 91.054161 281.758331 93.044861 230.081604 94.027992 143.371414 95.08596 299.815979 96.043938 68.574829 96.055214 138.877686 97.040474 158.444138 99.055267 241.940414 103.057518 63.28624 105.036331 128.185333 108.055412 55.57547 109.063042 1681.673828 109.073402 120.076576 110.060608 73.142868 110.071037 3049.858154 111.053139 88.062607 112.040703 69.08802 115.053856 342.73999 117.070213 132.686783 119.048981 64.983055 121.040314 50.45689 125.015335 71.890671 125.058403 2852.581055 125.071884 86.56646 126.042015 14.938765 127.05452 47.66214 128.061111 337.70401 129.069946 1272.022095 136.050354 100.880783 138.023041 1077.400757 138.065918 12739.428711 138.079315 26.415375 139.011734 30.836517 139.050323 290.085205 139.061768 217.691956 139.133484 16.284237 139.942047 11.02043 140.019913 213.29895 141.00975 2292.456299 142.07933 250.102676 143.079239 22.442318 143.107361 30.500002 145.063934 52.939842 148.050262 164.006424 149.014435 164.422958 150.023682 894.16748 155.026443 455.772247 156.076324 8885.551758 156.085999 244.863541 156.096573 61.061581 157.020523 44.722828 163.030624 3511.371094 164.051331 57.261322 165.027222 1011.039917 165.053604 168.810165 171.116837 3141.688721 176.037445 55.932648 177.046097 2088.157471 178.064774 110.455086 179.043365 659.153992 179.759003 14.448227 191.062637 187.702377 202.990326 346.179321 205.078079 771.368958 206.085403 4765.423828 207.072876 208.070511 208.082413 1344.908691 217.007935 1346.308472 219.005646 291.626678 229.006683 29.60877 231.02597 114.530785 234.077957 58.038994 243.014099 27.888529 285.060944 48.250439 285.070587 2164.779541 285.08548 44.149433 287.067841 741.436218 352.053558 410.867645 432.115967 105.550598 433.116577 160.491302 434.101288 36.698589 450.125214 2466.940186 451.123932 127.666306 452.121399 666.613525 468.136475 135.023819 468.145844 18.323624 END IONS BEGIN IONS TITLE=CCMSLIB00016269184 PEPMASS=388.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acranil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(O)CNc1c2ccc(Cl)cc2nc2ccc(OC)cc12 INCHI=InChI=1S/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24) INCHIAUX=UDDPPYHULIXFDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269184 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269184 SCANS=5291 58.07164 1063.184326 70.069191 128.877762 72.083908 187.098175 86.098915 13922.269531 86.106651 153.447601 87.071648 89.125496 88.078033 230.424576 100.113678 502.480072 112.113525 187.80838 116.107796 1146.140747 129.138535 194.580444 130.123184 3638.439941 130.130936 134.233429 201.033936 167.045166 236.092697 49.761311 240.047516 143.869751 244.052765 3773.318359 257.050293 52.040539 271.063599 573.634949 273.076721 96.18161 273.082458 72.673218 315.089844 1605.937866 370.167877 199.150101 370.185425 52.453907 388.178711 106.298233 END IONS BEGIN IONS TITLE=CCMSLIB00016269185 PEPMASS=325.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163131 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1 INCHI=InChI=1S/C19H24N4O/c1-2-21-17(24)16-13-22-18-19(8-10-20-11-9-19)15-6-4-3-5-14(15)7-12-23(16)18/h3-6,13,20H,2,7-12H2,1H3,(H,21,24) INCHIAUX=WXYSJHVTKDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269185 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269185 SCANS=5292 42.044189 314.598511 56.055988 1497.666382 69.050034 115.94725 81.047409 480.936493 91.057167 422.851471 95.026001 734.44458 105.072868 88.146393 107.024933 119.322929 115.053452 780.968811 128.063446 552.262695 129.070526 2937.700439 130.064621 83.086105 132.08728 134.43811 140.081406 593.948303 141.069931 1449.756836 147.056793 106.076431 153.070572 725.252991 153.082321 98.892357 155.085159 565.363831 157.101242 1122.008667 166.063736 198.209 167.072159 451.60495 169.100861 123.976318 170.095016 382.065674 180.080246 424.408875 181.070343 101.384285 186.127365 1870.82959 193.077042 249.82132 195.08989 147.922501 197.109009 188.119247 207.088333 243.148529 209.071136 273.674927 209.106323 883.180176 223.085846 386.810272 225.139053 1390.252197 237.103531 86.415497 237.13826 288.321869 251.115845 597.057251 254.165726 293.020447 263.121124 592.571594 266.125366 98.007538 268.144775 8550.765625 280.145233 3141.903076 281.06958 18.899893 281.13443 105.52314 281.152191 9894.177734 296.175903 1535.964844 308.175507 13106.692383 308.18869 206.00647 324.190826 233.733917 325.202759 23857.546875 325.242401 57.192852 326.228882 57.499462 326.252808 65.416573 END IONS BEGIN IONS TITLE=CCMSLIB00016269186 PEPMASS=502.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FIMASARTAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269186 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269186 SCANS=5293 77.043396 164.825684 79.057289 216.535172 80.052574 216.902649 84.083824 155.379303 96.081985 246.212936 106.067696 172.616165 108.081985 71.033607 112.022858 258.454834 123.08905 38.69952 123.092323 60.384789 129.044632 311.845917 130.090042 21.367289 140.017242 262.527252 140.053055 206.59877 151.052444 136.346619 153.070709 420.754486 154.055267 142.595795 154.064285 159.728424 165.069519 71.035568 167.03862 65.648499 168.06781 98.134132 178.066788 329.411011 178.079025 539.975159 179.116501 116.914993 180.081177 1904.629517 182.047592 98.876411 184.065338 89.000977 185.071762 33.35165 190.065918 938.539673 191.106415 19.015261 192.067139 292.853333 192.080978 1262.166504 205.075333 274.884766 206.084824 938.508667 206.166153 75.145515 207.078995 42.143841 207.091309 20540.798828 207.110535 107.74453 207.165619 12.488651 208.312592 18.653971 208.470871 18.635416 208.630035 38.063313 209.061005 10.243593 209.102524 127.518677 222.083755 116.270439 223.089935 4012.211182 223.127914 131.907455 224.054169 43.934715 225.08374 83.479683 233.153183 34.412151 234.160431 1830.183472 235.098038 676.020569 241.076248 37.126686 241.082214 46.616116 251.120316 81.660027 265.126038 145.275238 268.147827 2129.149658 346.137451 286.406982 429.157654 46.73518 431.168762 86.09761 459.222412 40.536903 460.225739 63.531654 END IONS BEGIN IONS TITLE=CCMSLIB00016269187 PEPMASS=486.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Erismodegib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(OC(F)(F)F)cc2)cccc1C(=O)Nc1cnc(N2CC(C)OC(C)C2)cc1 INCHI=InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33) INCHIAUX=VZZJRYRQSPEMTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269187 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269187 SCANS=5294 41.049343 113.312813 53.046276 183.088852 54.040272 100.325134 56.056038 240.639816 58.072037 159.138733 59.054821 588.435913 66.038818 160.315384 69.000542 96.666359 77.041916 178.2491 79.057655 1388.479614 80.05349 103.77877 81.047256 150.55394 81.059143 97.969879 81.07283 1187.171387 82.054832 204.383606 82.067818 202.635117 83.062874 157.543045 86.063034 109.493164 93.04689 192.623749 94.029808 732.723206 94.054443 156.145889 95.063385 217.259888 96.082169 251.268509 98.096962 103.707878 104.050385 211.493561 107.060562 876.284241 108.069199 149.48439 109.041153 149.873245 109.064362 994.370544 109.079384 102.229317 110.048645 2267.047852 110.072479 149.94986 111.056969 324.961639 112.037941 106.166702 119.024071 144.99855 119.060806 218.134094 120.056435 382.603577 120.069382 588.430298 121.045265 97.190849 121.062408 113.894844 122.072922 348.595428 122.084076 1773.74292 122.095062 86.252647 123.055649 357.259308 131.060059 272.153198 132.068314 96.04039 133.064697 80.282272 133.076797 442.790344 134.060791 124.632866 134.071472 1242.163574 134.082886 89.724144 135.042801 1598.725586 135.05423 209.903564 135.089203 177.647583 136.061493 150.617218 145.076187 188.863174 146.069443 160.072311 147.080109 277.248047 147.091431 140.669998 148.051056 422.020538 148.078217 164.921494 148.087418 2547.499512 149.071274 449.236694 149.09491 3921.635498 150.094162 176.119507 151.086777 3148.833008 151.096939 135.193954 152.060562 85.458687 154.076157 148.9543 160.050446 178.68161 161.094116 114.529182 162.102386 408.892792 162.115173 253.533371 165.069519 7638.622559 165.081543 76.653915 170.051682 179.01004 173.107758 86.889305 174.065857 281.241608 174.101456 286.488495 175.123245 92.798279 176.08223 3355.605469 182.072922 1189.146118 185.076126 1007.947266 188.118607 144.095627 189.126877 699.838806 191.116684 474.65329 193.075867 270.277313 207.137527 232.735458 209.127716 196.636902 216.113541 345.279572 234.12413 379.944397 236.045044 110.085701 251.068039 2452.841553 279.063019 13413.706055 279.079987 170.424942 284.852386 84.221123 285.105865 137.866058 343.106415 88.051079 370.091675 74.318184 371.101135 4371.97168 387.119171 509.477539 388.126831 918.875305 388.140625 91.885597 399.134033 85.992973 400.125763 2050.17334 412.128265 2922.094238 414.145172 86.190254 424.12561 94.593735 426.143829 1543.570801 426.174316 78.885544 428.114838 108.910378 428.131927 117.896873 428.158997 80645.664062 428.183472 1254.850952 438.143494 425.308502 442.180206 144.843292 444.15033 399.190186 445.161316 135.020416 451.161163 88.620888 453.166168 156.387039 468.189392 23672.941406 468.214478 203.776184 469.173889 154.751785 470.166931 92.38092 484.186218 485.598328 486.200043 48609.152344 486.227844 400.720703 487.229156 79.628754 END IONS BEGIN IONS TITLE=CCMSLIB00016269188 PEPMASS=528.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL214719 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4ncc3Cc3ccccc3)c2)cc1 INCHI=InChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38) INCHIAUX=VXHRQVMQVYQGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269188 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269188 SCANS=5295 77.042145 287.83017 78.049683 132.796448 91.056793 2299.274902 103.055084 898.915588 104.063263 4413.92627 105.071129 7293.525391 105.084564 77.146538 107.050468 11860.636719 107.061211 219.903122 109.10157 101.491722 123.061134 284.057007 131.05014 4551.060059 131.063751 224.687927 149.060196 11968.442383 153.070023 438.608215 166.076675 1213.332031 181.101273 10765.791992 231.068405 205.040466 232.074982 516.775879 235.058487 93.278969 246.055573 100.555489 248.069061 505.671387 252.064972 78.770691 274.085663 1341.684448 280.077209 1008.958374 282.068359 142.866501 282.126038 157.922134 302.079041 1495.791138 310.123108 200.701813 311.092041 391.278015 324.096741 1010.039917 330.110199 343.27774 336.101135 530.572632 337.109436 1321.482544 339.116486 74.32618 350.114685 3368.836426 351.122925 5931.717285 360.123291 143.775589 362.115051 1563.290283 378.110046 3708.093018 379.11795 12443.198242 440.162933 636.020508 460.170746 3031.455322 468.160217 8954.483398 488.166382 4526.327148 509.179871 88.378296 528.097961 49.588596 528.17926 59556.285156 528.207703 814.740662 528.493896 54.179646 529.997009 20.096874 530.106323 18.933783 530.365845 22.538935 531.49408 36.016556 532.160522 15.933784 END IONS BEGIN IONS TITLE=CCMSLIB00016269189 PEPMASS=395.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nanatinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NO)c1cnc(N2CC3C(C2)C3NCc2nc3c(cc2)cc(F)cc3)nc1 INCHI=InChI=1S/C20H19FN6O2/c21-13-2-4-17-11(5-13)1-3-14(25-17)8-22-18-15-9-27(10-16(15)18)20-23-6-12(7-24-20)19(28)26-29/h1-7,15-16,18,22,29H,8-10H2,(H,26,28) INCHIAUX=QRGHOAATPOLDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269189 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269189 SCANS=5296 82.058739 62.0 82.065849 86.0 84.029549 11.0 111.019112 50.0 141.05162 106.0 148.055847 269.0 160.061172 334.0 161.044266 95.0 162.06636 123.0 201.077469 744.575012 219.087036 306.571442 396.230957 98.0 477.50238 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269190 PEPMASS=415.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ivarmacitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nsc(NC(=O)N2CC3CC(N(C)c4c5cc[nH]c5ncn4)CC3C2)n1 INCHI=InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27) INCHIAUX=DNBCBAXDWNDRNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269190 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269190 SCANS=5297 44.049568 1393.951538 56.048981 172.208023 67.054306 184.673019 68.048996 86.412308 70.028687 67.192581 77.038788 561.621216 79.053848 1095.39209 80.050056 77.950912 81.05735 63.621044 81.069778 7334.434082 81.077034 168.233231 81.153572 24.288818 82.06443 57.980297 83.02298 223.668076 90.001839 68.019852 91.053894 661.340454 93.043442 357.253265 93.06955 2453.61499 93.079605 110.992859 100.979416 101.630089 107.048279 354.80191 107.084564 55.59166 108.080948 237.33165 110.08223 86.95314 110.096146 17485.962891 110.105766 140.602524 110.115593 68.112328 114.996559 108.513596 118.039238 262.113831 120.055099 67.26152 132.056351 95.586044 134.05864 329.138794 144.022339 114.200233 147.067032 101.055992 148.070587 120.598892 149.009109 56.13586 149.082138 23245.300781 149.097015 84.834373 149.102097 37.852715 158.002655 1218.474121 161.080841 93.898979 173.084488 55.294876 229.144028 237.629135 256.153229 165.31575 258.171326 29498.892578 258.191101 185.642914 259.444183 18.863279 260.198273 21.716846 284.151794 506.740631 END IONS BEGIN IONS TITLE=CCMSLIB00016269191 PEPMASS=390.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alfuzosin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N(C)CCCNC(=O)C3CCCO3)nc2c1 INCHI=InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) INCHIAUX=WNMJYKCGWZFFKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269191 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269191 SCANS=5298 37.007301 129.281555 39.02343 855.346008 41.038647 2820.586426 43.054138 4479.851562 44.04969 441.03244 54.284515 11.033898 55.053226 90.232056 57.044773 312.19516 58.028248 685.948364 58.064682 2149.391113 59.049191 2149.318604 68.048676 109.547508 70.991287 141.961609 71.049095 132418.046875 71.05938 4954.416504 71.11937 14.899908 71.293076 487.983551 71.626762 107.164391 71.651245 22.714031 71.697426 11.161325 71.711693 43.652485 71.823769 39.994007 81.033371 91.368286 82.065033 437.967773 84.043564 90.703537 86.059387 4339.654297 86.098259 123.340111 87.099304 67.98143 99.04435 459.170654 100.049446 107.167442 100.07515 3307.557373 126.09082 217.727356 128.071045 2773.076416 156.101837 51555.460938 156.117035 458.637177 156.926102 11.082745 157.017685 23.211203 157.132401 112.553177 174.089767 777.823425 176.058716 80.270554 176.070572 71.906204 177.064056 97.524841 189.078156 197.993301 190.062469 159.49234 190.085754 860.413269 191.081924 1122.448486 191.092529 1419.425781 202.083969 610.706726 203.090027 368.346375 204.068771 59.808769 204.07785 451.240112 204.097336 411.363861 205.080307 128.19664 206.088623 78.860672 216.100876 926.747925 218.092926 116.323555 219.087799 4811.233398 219.100967 130.407379 221.089203 54.865181 230.115082 86.310623 231.087463 145.38588 231.123932 125.058022 233.102539 427.152557 234.111588 1565.152832 235.057587 52.096783 235.119263 57446.761719 235.137665 634.306274 236.052475 41.480946 236.071457 83.131416 236.314087 30.128819 236.74971 37.299614 247.119446 3339.730469 259.119873 676.856384 275.130035 47.104233 275.150726 10319.536133 292.17627 2770.694092 302.162048 1000.046692 374.182251 891.094421 389.704865 11.543246 390.164215 89.896622 390.214203 81004.25 390.238586 1615.724243 390.580872 32.123936 390.930725 20.614264 391.123291 28.885523 391.201477 83.255112 391.268585 17.461298 391.395966 22.63545 391.543274 58.90715 391.76709 35.661274 392.171722 21.668316 392.41568 10.638468 393.352844 43.415215 393.936127 26.596004 END IONS BEGIN IONS TITLE=CCMSLIB00016269192 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vincamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3 INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269192 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269192 SCANS=5299 44.049633 1819.625732 53.038593 144.140778 54.033539 84.827179 55.017212 555.332886 55.053738 460.644775 56.049175 918.79425 58.066673 124.287048 59.012836 144.573456 65.038414 186.246521 67.053551 1959.64978 68.049194 569.469849 69.033203 119.199684 69.069382 156.503464 70.064949 1934.552368 72.080757 106.612289 77.038582 591.028259 79.053833 978.821716 80.0495 384.803345 81.031914 319.396149 81.069298 829.20105 82.064873 532.536743 83.048569 2650.240479 83.086754 88.842239 84.080109 590.44281 91.053925 1351.59375 93.069489 904.262512 94.065384 321.614197 95.047707 380.166595 95.085106 2362.124756 96.080116 749.345581 100.074959 197.40448 105.070137 1245.545532 106.063843 489.215485 107.048363 208.918503 107.084801 815.844543 108.080238 774.749817 109.101501 302.868744 110.096054 2574.626709 110.106506 135.996338 110.111046 117.813629 112.111679 722.268127 115.054634 196.195663 117.068604 1255.2771 119.084625 161.982285 120.080399 438.361511 121.064598 682.990601 122.095665 475.489624 123.080261 1261.966309 123.105362 272.963745 124.111671 2402.155762 127.053543 409.649597 129.069641 516.202271 130.064545 1268.503662 132.079147 620.889771 133.064728 230.47139 134.095367 1264.467285 135.080078 565.431091 137.095901 105.951332 138.127411 178.024185 143.072205 946.917664 144.080307 12855.421875 146.096512 231.220749 148.074234 116.156509 149.081619 82.278969 150.089676 288.257812 152.106705 2961.250488 153.054001 102.057594 154.08725 148.098328 155.070206 155.771988 156.081055 733.665466 158.095932 682.202026 160.11441 107.378372 162.091446 426.356354 166.121582 123.965736 167.072891 246.443924 168.081039 444.293671 170.058578 268.926941 170.096222 499.720245 180.074554 106.487518 180.081299 509.726715 182.079971 116.906136 184.111313 124.143318 186.093613 112.762375 194.117462 1172.223022 195.104462 173.247009 196.094971 89.081161 204.080612 281.263275 205.089279 292.891266 208.111099 521.630188 212.128128 3517.1521 217.087738 93.276176 218.096756 123.854988 220.112518 346.688995 222.127396 504.765656 223.124359 183.139099 224.143051 670.616577 231.102676 92.580162 232.113007 92.687401 234.127136 410.58609 236.109543 93.844788 236.142578 521.048462 238.083176 118.617203 238.123688 92.754456 239.098053 326.736511 239.158707 148.266647 246.124939 272.349365 247.137161 111.194504 248.145248 529.730286 250.087585 121.884491 250.162109 368.88797 252.101669 248.666718 253.10965 259.015411 253.171097 382.62265 254.121124 110.243057 261.15097 147.276276 265.109955 530.327515 266.120819 223.596176 266.155151 102.624329 267.126038 1623.409058 268.133179 2466.793701 276.124847 204.319595 277.169159 1170.776733 278.118561 142.630798 278.153229 129.4133 279.126312 661.46283 280.11908 198.131363 280.133057 6870.022949 280.149658 103.962204 280.16333 84.384529 291.125671 306.72467 293.139465 589.219849 294.149414 6773.466797 294.164185 87.648308 295.181335 2109.673828 305.163666 647.620422 306.149506 652.180298 308.153168 2290.436768 308.164307 4186.922363 308.184387 134.413986 309.177155 238.984299 310.179932 844.3479 312.160095 192.467896 320.157715 99.829086 320.165436 670.224487 326.17511 482.368744 337.190796 29733.537109 337.210938 216.649048 338.163208 117.064087 338.174316 250.802582 355.201874 9874.428711 END IONS BEGIN IONS TITLE=CCMSLIB00016269193 PEPMASS=316.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fendiline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3 INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269193 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269193 SCANS=5300 50.014481 104.462105 51.023205 245.469864 53.038918 46.190804 65.037735 116.717789 77.038429 5572.813477 77.04612 99.561913 79.046494 27.684275 79.053864 8124.92041 79.064766 110.836845 79.985008 45.092049 91.032372 26.629673 91.053947 9031.5625 91.063454 174.48941 91.068268 58.224712 95.049118 195.556412 103.053764 5382.3125 103.061378 32.284138 105.019997 26.950695 105.03299 78.779648 105.044334 164.780533 105.053543 34.472927 105.069489 60731.46875 105.082214 642.411377 105.281746 11.780655 105.367149 52.678856 105.373947 19.596125 105.415161 11.2534 105.5746 15.255612 105.657822 13.659697 105.677132 12.453068 105.704788 11.239046 105.778938 17.692993 105.818008 19.346548 105.864639 13.604443 105.882042 19.929859 105.925102 36.987892 106.045952 33.430428 106.055527 12.811741 106.064705 18.739977 106.086716 17.177254 106.185219 16.126389 106.335037 16.069551 106.491257 11.147978 106.782478 11.383037 106.831474 18.712084 115.053772 807.047302 117.069489 1982.84082 152.062134 872.049622 165.069839 523.066345 165.10405 51.730797 167.08577 3932.993652 168.1008 14.860394 195.116943 543.942261 212.143539 1713.954712 END IONS BEGIN IONS TITLE=CCMSLIB00016269194 PEPMASS=549.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-830216 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCC(OP(=O)(O)O)C2CC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1 INCHI=InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31) INCHIAUX=YDTUJCNTIMWHPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269194 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269194 SCANS=5301 55.05452 107.88932 65.038055 43.012486 67.053787 534.983948 67.06263 11.752022 69.06852 27.369972 77.037926 59.32626 83.049095 40.164013 89.03653 14.293203 91.054375 34.337978 95.049255 74.895226 97.06501 21.797667 98.984436 70.664986 107.049362 16.253672 109.026894 12.213944 111.044098 14.302011 117.069023 20.731773 121.063171 11.806107 123.043777 82.671494 129.069031 57.037205 131.049774 23.524904 139.035004 17.253977 139.040527 22.720619 149.012131 10.650211 157.063507 25.793406 160.052109 74.137161 164.02771 10.166585 175.075531 10.07371 219.997192 23.718046 244.992767 24.56525 245.976974 10.447577 355.026215 18.049759 355.032135 11.091911 367.027008 11.284845 367.033539 17.00025 368.031799 15.435574 368.038208 30.14246 369.046326 62.885231 370.017944 12.611699 371.039795 15.741257 383.017273 20.732027 383.027161 102.749939 383.035889 20.309071 385.021698 73.306465 385.030975 41.838276 385.040009 488.442322 395.062347 40.256008 397.042297 36.452663 397.047333 11.153146 399.040558 14.905377 409.037018 33.122734 409.043304 23.297796 411.031281 10.171733 422.044373 21.727221 422.050995 25.537037 422.057098 16.050596 423.059296 11.920319 434.083679 10.567754 451.067749 11.402857 451.087952 1681.500366 451.105865 20.118973 451.114746 11.342673 451.130219 19.30925 451.14209 10.678998 452.084229 59.361408 452.11441 11.210966 453.062225 10.996199 453.07135 20.941393 453.082977 129.71283 453.102692 26.927147 END IONS BEGIN IONS TITLE=CCMSLIB00016269195 PEPMASS=330.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nitisinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1 INCHI=InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2 INCHIAUX=OUBCNLGXQFSTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269195 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269195 SCANS=5302 75.003654 401.711823 99.003258 152.134705 126.014908 1241.53479 218.006195 1976.906982 END IONS BEGIN IONS TITLE=CCMSLIB00016269196 PEPMASS=371.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=105350-26-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccccc1Nc1cc(OCc2nc3ccccc3cc2)ccc1 INCHI=InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27) INCHIAUX=LMPZHLXYBWGGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269196 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269196 SCANS=5303 102.044807 85.693039 115.053925 7332.265625 116.049614 1287.008911 128.050064 357.392761 130.065674 207.480927 140.049774 1411.130737 142.06514 14952.256836 142.081512 145.459534 143.072922 29149.515625 143.088165 191.854141 146.060074 82.902267 154.0634 161.242065 156.082275 140.861923 160.07547 315.239044 180.081146 675.715942 183.067932 2839.915283 209.082977 122.750084 210.058014 120.495918 211.064728 1143.388672 218.097809 173.475616 229.07338 965.385681 234.093872 369.717712 310.110748 83.99659 311.121918 222.148773 325.134521 861.860352 327.148895 381.425262 335.119324 238.435623 353.112946 24.656416 353.128876 4512.869629 353.14505 44.228729 371.140625 1510.668091 END IONS BEGIN IONS TITLE=CCMSLIB00016269197 PEPMASS=477.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CRA1000 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(SC)cc(C(C)C)cc1 INCHI=InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3 INCHIAUX=DDSMCPASYQDKFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269197 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269197 SCANS=5304 70.064896 197.457291 95.059959 595.106567 109.06337 681.736694 109.072044 132.865021 120.056053 195.526154 121.062698 712.156677 123.078148 677.312622 131.084991 216.060608 133.047989 104.245186 135.10408 110.515152 136.074112 96.223145 137.082794 296.572968 137.095596 166.154282 146.054504 231.046829 146.072189 84.702477 148.112137 187.564713 161.076202 412.961426 162.12735 736.930359 163.056778 106.327827 163.097794 222.447769 164.059082 137.958694 166.068481 114.104683 174.107117 108.528931 175.097534 54.090904 176.086426 90.418732 237.112656 102.476585 239.128876 439.396362 240.146835 96.873276 253.144714 1058.253418 253.156815 110.528931 258.108063 140.479324 259.103394 249.908676 267.160553 1104.115723 269.177429 269.300262 281.175964 959.56189 287.134857 195.948318 296.157104 114.278229 301.149445 1104.300537 329.180084 27028.761719 329.208313 110.195587 330.213348 90.209366 331.177551 468.093414 401.214203 669.572754 415.22467 405.451843 429.246094 1025.090454 433.186035 301.47937 448.204315 203.709763 448.227936 160.99086 450.218719 130.02478 462.229218 444.258301 477.248627 42355.304688 477.275024 396.542755 478.204193 145.76033 479.512238 49.344349 480.068329 47.371906 END IONS BEGIN IONS TITLE=CCMSLIB00016269198 PEPMASS=478.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pralatrexate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30) INCHIAUX=OGSBUKJUDHAQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269198 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269198 SCANS=5305 77.038872 154.532654 84.045349 153.46666 94.064323 96.098991 105.033127 515.994629 121.047348 133.873398 128.062607 243.84108 133.050186 1247.107056 135.053543 1218.045776 148.061401 332.280579 155.048492 852.521118 162.064636 624.049133 175.072159 29029.316406 175.087463 76.923233 175.711884 29.895622 175.836823 31.620876 175.965179 66.005386 176.090378 170.494278 176.724365 31.247137 183.067764 105.456573 189.089371 364.603271 200.092712 208.939392 263.10257 81.351517 264.116882 84.785858 276.124969 508.773712 303.132782 378.37912 304.119659 4972.633789 305.14856 138.253204 322.130035 1696.968384 330.14682 227.955551 331.130371 21509.455078 332.290405 49.164986 348.14978 177.506409 348.159973 140.560944 349.141296 9527.836914 349.163116 196.664642 372.19223 232.154221 386.174408 41.862625 405.168457 198.884171 407.182587 468.059753 416.181885 182.719177 432.176971 1594.744507 438.153107 314.317841 451.171814 2374.084473 460.175415 552.312439 478.182861 10566.827148 479.977966 22.236364 END IONS BEGIN IONS TITLE=CCMSLIB00016269199 PEPMASS=456.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piprofurol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1 INCHI=InChI=1S/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3 INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269199 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269199 SCANS=5306 39.021156 82.975182 41.038277 258.121887 42.033714 271.794189 44.049335 772.911438 53.038467 71.113739 54.033779 668.596985 55.041595 1535.646606 55.054279 810.344604 56.040768 37.206001 58.064827 323.708832 67.053276 106.791389 68.049385 317.222931 69.057144 1909.157471 69.069603 1824.076416 69.081253 63.297371 70.065132 1229.266724 81.058968 128.57695 82.064507 1780.589478 83.07267 12316.110352 83.07811 89.091751 83.085167 238.79158 84.070953 138.701202 84.091614 38.715168 85.082962 146.573959 85.088287 4724.632812 85.097412 29.89892 91.051208 120.108353 96.080597 5442.598145 96.091026 169.922241 98.096115 10539.09375 98.10553 97.116844 98.11657 26.795507 99.106621 87.099243 103.054771 62.991486 105.069046 119.961258 107.048691 4254.859375 108.071754 67.368828 109.090721 87.258217 110.096214 3249.779785 112.043602 25.534708 112.072731 24.084593 112.102493 17.457685 112.112038 36531.996094 112.125771 338.506195 112.607544 18.771988 112.623466 38.218624 112.761475 19.837799 112.775841 10.820967 112.865662 20.930874 112.955406 16.025625 113.005997 14.903931 113.071259 24.641508 113.239441 10.390294 113.295204 15.883384 113.713478 12.096848 121.063927 348.489227 128.1064 349.695129 131.048843 131.562988 133.064163 63.619511 135.081131 410.714783 145.063492 39.344017 147.043823 833.798035 149.022812 32.057747 160.052063 36.29517 162.031052 199.767288 177.054871 290.357361 189.057648 71.544899 190.062195 320.252747 192.040085 77.549461 192.079025 53.835392 203.070389 552.874939 204.039902 113.111076 205.049042 54.012478 206.059021 42.904037 207.065948 2474.862061 207.102509 433.537231 207.111847 53.890781 217.084564 117.584099 219.066681 126.102081 220.072937 155.145706 221.081085 272.70578 221.118195 35.078384 233.045883 49.7029 235.096695 362.014923 287.151642 74.7351 288.147919 50.461445 300.159424 99.981522 302.139404 53.220882 303.141876 86.691101 303.14743 98.538582 306.167999 133.142487 307.175293 37.865677 310.085144 23.839426 311.086548 29.117832 316.153931 80.127487 323.123291 37.09779 324.1362 1644.286621 325.130035 31.083313 332.183716 384.480438 340.128876 592.735596 353.138062 43.016884 355.154449 313.022797 407.211914 110.931526 408.181488 683.371887 423.194305 141.135223 423.209259 115.420807 424.209412 21.86116 438.227783 12066.395508 438.256744 103.59433 439.250366 41.831547 439.457245 17.973015 439.577057 19.448053 END IONS BEGIN IONS TITLE=CCMSLIB00016269200 PEPMASS=438.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piprofurol [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1 INCHI=InChI=1S/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3 INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269200 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269200 SCANS=5307 115.922508 40.0 179.073959 110.0 181.700195 11.0 261.902466 11.0 378.122314 77.0 622.516846 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269201 PEPMASS=342.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=propafenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3 INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269201 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269201 SCANS=5308 41.038776 510.750519 43.054459 1068.21521 44.04953 878.152771 72.080673 7078.238281 74.060127 816.396545 91.053955 2743.210205 98.096123 3138.927979 105.069366 640.316895 116.106934 6893.780762 END IONS BEGIN IONS TITLE=CCMSLIB00016269202 PEPMASS=429.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=irbesartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269202 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269202 SCANS=5309 67.054688 65.679878 77.038223 702.041504 79.054092 915.218323 80.050003 826.753296 84.080452 5206.090332 84.087967 99.07579 95.049728 228.025833 112.07653 107.489456 117.057251 68.290535 129.045898 437.488892 140.050262 193.096634 152.056686 106.911835 152.063965 148.876053 153.069504 874.493896 154.065491 144.110077 155.085114 56.630035 164.058395 58.661839 165.072525 403.167816 166.065201 124.702919 167.154861 1098.522949 168.067429 137.015961 178.064484 858.210266 178.081741 16.173571 180.056305 75.786179 180.080429 4401.273438 180.095749 86.947235 181.076508 227.088486 190.065659 787.336182 190.086197 14.882052 192.068298 1020.40564 192.081253 1995.261841 195.148972 5615.493652 195.158859 153.057358 196.073608 139.897125 205.075653 428.386139 205.090698 83.519325 206.084045 2300.611572 206.90686 21.859581 206.97876 20.42897 207.080109 44.154739 207.091721 34972.425781 207.108398 146.524338 207.413971 19.560476 207.938156 14.348402 207.951889 27.352518 208.045914 31.832092 208.085999 42.918449 208.266693 14.970376 208.530167 27.816412 209.107834 38.518986 235.098938 187.9888 290.161499 54.944458 386.222321 1620.792236 400.228577 84.744751 429.238251 269.614594 429.247284 19.986794 END IONS BEGIN IONS TITLE=CCMSLIB00016269203 PEPMASS=504.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Xl-888 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1 INCHI=InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37) INCHIAUX=LHGWWAFKVCIILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269203 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269203 SCANS=5310 67.0541 364.74884 69.033089 296.519623 77.03846 342.446228 91.054008 528.016418 93.069588 1337.184326 95.046867 38.909958 95.060143 214.854584 106.065636 61.453682 108.082085 138.801697 118.064957 51.711102 121.039932 273.523438 122.060547 34.711697 133.075134 128.565903 134.060532 144.188782 135.092529 50.316746 146.059433 106.123024 163.086197 757.253235 172.112442 46.169155 175.084198 193.851486 177.065475 82.822044 187.085403 72.608383 187.122757 324.517303 198.092834 232.785019 213.103729 115.450447 215.119125 173.583481 216.103363 174.91748 229.134003 85.362068 233.131241 67.602135 255.148895 1550.813354 307.180786 39.575089 325.190613 68.162193 380.20929 68.300934 401.235168 355.455811 403.212128 107.214584 414.203552 90.831253 419.244232 1082.442139 420.275208 17.234606 431.206757 1009.763123 432.215668 110.301132 448.235687 155.946854 469.240387 103.669815 469.260315 2410.797119 487.058075 30.589991 487.270691 2142.055176 488.295868 42.368752 488.65802 10.847655 END IONS BEGIN IONS TITLE=CCMSLIB00016269204 PEPMASS=501.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mupirocin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O INCHI=InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29) INCHIAUX=MINDHVHHQZYEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269204 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269204 SCANS=5311 39.022621 76.885193 43.017826 680.027527 43.054165 148.006058 55.017647 340.579742 55.054462 801.269836 57.033283 348.658691 57.07003 485.370758 65.038017 140.758209 67.053581 754.056335 69.033081 1754.1521 69.069283 713.035767 71.048996 719.693604 71.086929 117.722801 79.054031 696.414734 81.033203 1170.954346 81.069519 728.109314 83.048889 1862.684204 85.027504 107.867516 85.063942 113.82222 91.054192 752.180237 93.033936 88.81842 93.069557 1171.94873 95.049667 1274.598755 95.084602 669.385193 97.028023 1323.928833 97.06498 1559.311157 97.101021 184.961914 99.043755 919.993225 99.081856 185.461838 105.070274 713.313721 107.048981 496.273132 107.085442 916.858337 109.029312 373.853821 109.064766 985.981445 109.101624 164.121567 111.044434 1793.391479 111.079369 432.987671 113.059402 304.280731 115.075172 123.696175 117.069168 400.371979 119.048279 117.251488 119.085709 292.686218 121.027634 157.21019 121.063705 542.595703 121.100822 263.39917 123.045403 164.205139 123.080933 242.306061 125.059807 356.309845 125.096985 200.631104 127.039108 254.216263 127.077484 85.692329 129.053055 309.918091 129.0896 493.96875 130.076004 108.604454 131.050095 154.723297 131.085526 646.201416 133.064941 631.621155 133.100098 292.339294 135.081482 492.766541 135.116226 164.055283 137.058914 227.830093 137.09613 519.444641 139.03952 367.458832 139.073898 116.982079 139.111542 148.951324 141.054901 541.746765 141.090851 182.253677 143.069397 118.647438 143.085922 122.907135 145.065079 237.13269 147.079239 553.105957 149.096298 528.516663 151.075867 209.323868 155.106079 123.016304 159.080307 125.566307 161.061615 173.651566 161.096848 328.136719 163.074234 266.213318 163.111984 417.685822 165.091812 223.460373 167.106598 160.555908 171.063004 108.797722 173.096558 202.288971 175.075363 352.841522 177.090698 184.320129 179.069717 347.08548 179.105972 231.93866 181.085739 169.420471 181.120651 175.7099 183.104446 105.014175 189.090515 432.935913 191.069687 72.224205 191.1064 416.609741 193.087143 324.244507 195.103317 122.926857 199.149124 81.297043 203.069656 112.050278 207.10347 256.578766 209.117294 840.854309 217.084839 190.344208 219.098663 166.874115 223.097733 134.75267 227.128342 429.997986 227.143402 86.802818 231.137238 99.512718 235.096222 250.403702 245.153992 256.785889 247.135254 81.878647 249.147659 72.548111 253.106262 119.050972 261.148834 85.694504 265.142487 117.545746 273.150452 316.911926 291.159363 423.928375 309.169464 117.202423 END IONS BEGIN IONS TITLE=CCMSLIB00016269205 PEPMASS=336.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ontazolast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2 INCHI=InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24) INCHIAUX=RVXKHAITGKBBAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269205 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269205 SCANS=5312 35.999565 66.066353 38.012527 81.140961 39.022705 96.941689 41.038651 48.600143 51.023113 111.954933 53.039436 213.090546 55.054279 3344.594482 65.038223 132.878876 66.046227 480.324371 67.054192 4114.789062 68.06488 87.712288 69.069397 518.612854 77.038452 651.68457 78.033623 2277.913086 79.041374 172.107147 79.054077 1635.107788 79.990715 70.609909 80.04966 278.524231 81.068771 359.81308 83.08519 1582.346924 91.053589 285.212006 92.048958 1653.520874 92.948273 32.120926 93.04541 55.303177 93.057114 29383.574219 93.069519 1459.306396 93.307579 34.693249 93.34462 23.713005 93.772224 40.687538 94.032463 21.822412 94.054611 172.351303 94.07457 319.319 94.838692 23.6308 95.061974 76.886391 95.085182 13122.085938 95.094757 50.242287 96.043732 177.487366 106.015671 92.570915 106.035629 31.692778 106.047577 39.563927 106.064842 33108.171875 106.07859 213.152924 106.126183 14.571448 106.772743 25.74452 107.049156 2211.718506 107.061646 352.258667 107.071724 2728.061279 108.073372 27.611219 117.057182 850.239441 118.065048 1729.264648 120.080193 4401.631836 121.029068 20.791981 121.077423 250.191803 121.100555 18.310606 122.059067 191.597794 129.067688 66.977318 130.064728 407.718628 132.045166 105.360718 132.080887 1162.103394 133.051285 77.190041 134.046997 20.292019 134.058655 43.355919 134.096222 669.378418 144.081223 401.395844 145.082016 86.218216 146.096802 685.275452 147.104431 199.615326 149.070984 10223.15332 149.084503 207.319077 158.098801 80.238586 159.10379 244.356293 160.111572 250.303909 173.119629 110.946411 186.126801 219.884415 187.987076 54.842815 188.015244 34.933334 188.075119 125.575523 188.122437 47.737377 188.143555 56451.277344 188.159317 490.817841 188.542023 53.22221 188.551422 67.844765 188.857361 14.571448 189.004898 26.145775 189.089264 21.521734 189.099182 28.333151 189.235779 33.337105 189.305283 13.865386 189.412476 17.184862 189.651596 11.61266 190.143784 55.835587 190.630493 12.225835 203.15419 52.118595 237.094315 28.397165 238.108688 54.925064 336.19516 117.300293 336.207306 1948.699829 337.205536 188.102753 END IONS BEGIN IONS TITLE=CCMSLIB00016269206 PEPMASS=544.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gastrin/CCK antagonist 1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O INCHI=InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38) INCHIAUX=URMOKEJAUAGZGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269206 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269206 SCANS=5313 92.046425 134.50415 136.074493 184.84906 187.049393 100.234825 197.035858 112.739235 242.124527 195.434601 268.105438 602.779175 300.111145 95.843269 308.099304 373.796356 322.190216 342.895691 324.203552 618.272339 324.220642 64.678253 325.126709 2505.380615 334.187714 250.548965 351.104095 760.690491 378.178314 386.035309 389.196899 98.660873 391.083557 190.808777 407.205841 4317.768555 433.186371 2021.128174 462.15506 8792.078125 462.174133 32.626102 500.253601 64.069534 544.205627 87.304359 544.232971 28161.136719 544.923767 27.278149 546.590698 43.130516 547.000854 32.573952 END IONS BEGIN IONS TITLE=CCMSLIB00016269207 PEPMASS=522.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gastrin/CCK antagonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(F)cc1)NC1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O INCHI=InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38) INCHIAUX=URMOKEJAUAGZGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269207 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269207 SCANS=5314 55.054146 1019.571045 70.065063 360.647614 72.080498 12658.011719 72.633072 21.564739 81.069382 116.716843 83.085304 1244.957886 84.080078 931.069946 84.090126 107.733856 92.049988 65.598297 98.061462 374.420715 100.075272 1005.77533 112.055786 132.178848 112.074966 934.852356 119.059875 2532.656006 131.060104 1533.144775 133.075928 612.502136 133.082397 59.320713 139.085571 304.818054 147.055267 1776.498657 148.075958 135.811523 158.071671 369.928101 159.054962 8687.530273 160.087723 445.665253 161.070877 1215.072754 163.050735 84.197166 174.063583 114.802567 175.050262 178.371384 176.081818 673.52124 177.066696 90.183769 186.066162 2921.619629 187.050858 1620.969604 188.081802 14382.416992 188.090042 298.345245 188.099182 55.982941 188.112198 37.522671 189.066086 124.520912 201.13855 195.470215 202.060455 182.608337 204.076019 370.152344 214.061539 992.921509 214.0728 62.675823 215.043106 151.846146 229.133392 247.300079 230.055679 1691.263184 232.071609 4043.046143 241.134048 526.510803 242.164505 81.055931 243.148499 292.178436 246.123184 315.660736 249.087494 102.109444 258.05011 1237.127808 258.123505 3377.868896 258.163269 398.196655 268.144257 2968.339111 269.140076 73.023361 270.160431 17559.849609 270.182922 34.734581 284.137787 222.086105 285.13501 1298.281982 286.145905 40.683857 286.154877 214.295135 296.138977 1214.482666 296.153931 31.154085 297.126068 199.697128 303.144775 5614.791016 303.165161 52.148136 312.131989 308.397095 312.208374 70.071159 313.209656 28.501699 314.151031 2323.085938 329.125122 809.207031 340.127045 68.076645 340.137787 66.784744 340.201996 2036.637207 341.197571 167.547897 367.214569 473.192017 368.193939 67.44735 385.223358 6802.44043 385.257874 53.695755 END IONS BEGIN IONS TITLE=CCMSLIB00016269208 PEPMASS=356.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL11918299 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC INCHI=InChI=1S/C22H29NO3/c1-3-15-23-16-19(25-2)17-26-22-12-8-7-11-20(22)21(24)14-13-18-9-5-4-6-10-18/h4-12,19,23H,3,13-17H2,1-2H3 INCHIAUX=RVQWLGYJMUKJRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269208 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269208 SCANS=5315 37.006077 51.071453 38.011848 20.537172 39.022038 370.511292 39.027073 12.753041 39.125008 15.827291 41.037521 1055.094116 41.042789 84.971893 42.032814 453.452087 43.016621 135.127151 43.053177 1644.104492 43.056713 27.320223 43.064064 16.126705 44.048386 1591.598511 44.052204 28.497923 44.985859 24.303789 45.032677 324.209076 55.052299 38.962025 56.039215 58.415524 56.048504 8303.651367 56.05698 82.034027 58.064415 120.116211 65.038696 137.870941 68.049713 134.777893 69.068924 32.695564 70.06427 2983.476074 70.072853 48.674053 71.04818 179.770264 72.043411 21.151405 72.060272 43.767437 72.080017 13290.794922 72.088638 164.830399 73.077408 34.160595 79.053825 267.918274 79.059761 27.467821 81.069405 489.458923 86.058586 97.02095 86.095078 31.222939 88.074806 175.543747 91.053635 6836.501953 91.064278 127.963463 91.628578 17.77565 93.032135 51.729568 98.059235 16.764297 98.095871 12166.242188 98.104675 72.666977 98.109924 55.679386 98.874222 23.0562 99.089386 35.058399 100.111671 269.25943 101.268639 15.199539 103.053749 43.63343 105.031914 70.205727 105.069313 1026.619995 107.047813 186.093521 114.091675 80.222008 115.052711 90.046043 117.070183 213.759491 119.050056 40.031876 122.099442 21.292263 127.053467 43.324825 128.058838 39.83519 129.069458 124.926773 130.122375 10838.740234 131.048172 77.256432 131.130386 18.917509 133.02829 15.126604 133.065262 144.093948 143.084915 82.833511 147.045197 44.701664 161.058395 284.292816 176.141479 48.282825 192.139694 58.11467 209.093018 145.680756 209.097244 28.102448 209.136078 35.29285 221.098312 68.205437 223.11142 40.981865 224.166351 84.250931 247.111191 20.915928 247.118515 30.491255 253.122559 19.999939 265.121552 1005.694214 306.190033 38.000156 324.195129 515.466736 324.203735 29.830824 338.210999 70.728745 356.185577 12.612423 356.222198 3290.435303 357.244659 12.668767 358.242706 56.650291 END IONS BEGIN IONS TITLE=CCMSLIB00016269209 PEPMASS=347.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Chlorproethazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCN1c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3 INCHIAUX=DBOUGBAQLIXZLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269209 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269209 SCANS=5316 44.048668 186.732986 58.064121 2844.387939 70.064613 112.884247 72.079407 891.280212 86.095833 29246.554688 86.103615 311.484985 86.113541 54.512333 87.143356 19.647011 87.244553 20.093056 104.057945 52.213924 114.127228 6062.146973 117.06842 174.537643 142.97229 31.819818 177.055054 71.433411 211.045578 162.414505 214.042755 510.290253 216.0354 50.208893 233.004898 105.895576 238.068161 87.323578 239.075897 983.979248 246.013931 2176.453369 248.004013 115.389938 274.044586 400.696472 347.119843 50.806892 347.133331 557.422119 END IONS BEGIN IONS TITLE=CCMSLIB00016269210 PEPMASS=466.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FG-5893 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1 INCHI=InChI=1S/C27H29F2N3O2/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h2,4,6-14,24H,3,5,15-19H2,1H3 INCHIAUX=NDCPNKXUTJGQQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269210 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269210 SCANS=5317 42.032528 56.669125 44.048454 574.438721 50.01408 50.418541 51.022785 48.314621 56.049839 207.96019 58.065212 178.756195 66.592209 28.408688 69.04937 29.898876 70.064552 614.359253 72.07975 111.169418 77.038643 33.334389 78.033073 936.528259 80.048775 67.470665 82.064247 181.594086 83.028389 45.669529 83.071327 69.853676 84.07972 170.130615 85.090286 48.863235 91.053482 49.361958 92.048637 497.273193 93.043587 123.112282 96.04351 113.133308 97.040558 51.843616 97.075691 162.524826 98.095917 53.524982 103.054039 537.60321 105.044388 445.99884 106.028229 1097.870972 106.064499 31.60696 108.04718 39.162239 109.011917 37.116802 109.04438 15211.411133 109.051781 33.867138 109.0569 177.123322 110.054108 71.812553 115.053375 33.691025 118.0634 129.571899 119.059845 2037.685669 119.071861 44.634277 120.044281 166.74556 120.06929 75.586212 121.038513 164.158295 121.044205 350.667389 122.022736 61.708302 123.060143 1703.188721 124.040138 241.849304 129.070709 121.162331 131.059509 148.729431 132.069199 31.620697 133.039169 469.971497 133.075989 249.568817 134.054443 98.440063 135.060715 906.351135 136.038162 138.331863 138.054703 51.635006 143.842712 28.250216 145.038712 149.005447 145.075699 671.496155 146.041306 30.901587 146.058899 58.340298 147.055008 36573.152344 147.070175 302.919464 149.075714 3636.039062 149.090698 111.869865 150.072632 57.830547 152.057281 61.798512 153.065308 127.979637 155.059937 39.303955 159.055405 102.073555 159.090195 48.071724 161.070847 1656.190308 161.094254 133.745361 163.048126 28.085573 164.069412 29.85743 165.065323 1902.41687 165.086197 35.310505 171.057129 42.253967 172.087387 37.272476 173.068787 96.025246 177.066254 526.734131 179.062302 44.143688 179.081497 24252.894531 179.09259 128.050446 179.099426 86.783791 181.096008 50.898304 183.059296 223.763519 188.082458 41.718693 189.09021 390.517334 190.098083 60.951382 203.066406 1502.644409 203.081116 79.085335 205.097229 1133.834717 206.092316 73.02124 207.11293 1268.232666 217.082535 52.402142 219.100723 141.922379 220.10228 120.821259 221.108902 49.205677 231.13945 66.27375 243.100067 186.931015 272.12204 35.41341 286.14505 29.764248 287.137939 36.752808 288.156067 5613.098145 288.178436 60.624523 300.14682 154.648804 300.155334 740.085693 314.163483 52.450306 314.171509 325.275665 316.150818 40.322231 405.203949 41.435413 406.208862 159.673767 406.21759 49.191666 407.209991 49.711391 416.189362 41.295307 416.200043 66.780655 423.185272 357.087402 424.200745 57.677574 432.180878 85.891113 433.194214 33.273605 434.204193 1652.390259 434.223785 62.09375 434.236633 32.59766 437.189636 68.747002 464.213837 270.479126 466.229858 8013.666504 466.25351 34.297428 466.260315 59.740231 466.267426 47.20026 END IONS BEGIN IONS TITLE=CCMSLIB00016269211 PEPMASS=318.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=butenafine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3 INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269211 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269211 SCANS=5318 21.553387 51.202957 41.037441 68.56443 42.033276 83.428352 55.053207 431.978851 57.069195 75.39933 63.022106 83.432762 69.06971 48.683086 79.054268 175.452454 81.067451 19.255514 91.053368 1484.295898 91.060562 40.503799 92.06459 43.379669 93.069069 244.740875 94.072273 36.707302 103.053429 181.171432 104.061409 621.55426 105.06942 4071.758789 105.07756 27.681894 107.084908 1213.873657 107.458603 42.342331 114.969467 30.846212 115.053703 10151.025391 115.067741 115.580841 116.047142 12.003789 116.065376 58.098804 116.394371 17.962854 116.5755 24.583061 117.027603 11.590207 117.061249 23.86655 117.069405 7061.981934 117.076469 56.55262 117.08139 24.312473 118.077065 118.557083 119.06163 38.057812 119.085182 6194.342285 119.093369 50.892212 120.080795 56.818687 131.084656 331.570435 131.090103 90.695061 132.093048 9756.835938 132.103683 126.892876 132.956985 13.68641 139.053696 36.309887 141.010071 23.181009 141.022446 40.441662 141.043701 40.684246 141.058105 85.041595 141.069717 93775.53125 141.083923 1208.721924 141.195953 20.679594 141.413559 74.529747 141.420929 70.317375 141.665756 10.300602 141.687149 13.063716 141.725739 19.010406 141.793182 10.421792 141.811493 35.28075 141.831665 10.319684 141.915314 15.523583 141.926086 25.819859 141.947113 50.427982 141.963623 12.610082 142.008484 17.942047 142.035645 22.523037 142.0439 14.195208 142.167496 10.325093 142.176132 13.96861 142.186996 23.725395 142.304535 17.29957 142.374847 10.240468 142.443008 13.421739 143.083115 12.022764 143.109604 10.304833 143.179733 12.958142 145.101883 158.556122 146.095215 234.012909 147.116791 13099.303711 147.125458 50.07695 147.132812 33.299561 147.726456 35.166958 160.111618 27.747192 161.119858 146.785233 170.09668 174.315765 176.143646 847.943237 287.180054 285.146545 318.227234 68.584961 END IONS BEGIN IONS TITLE=CCMSLIB00016269212 PEPMASS=292.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DANEGAPTIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCC(=O)N1CC(NC(=O)c2ccccc2)CC1C(=O)O INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21) INCHIAUX=BIZKIHUJGMSVFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269212 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269212 SCANS=5319 29.780695 100.369217 41.037647 301.436768 44.012543 117.080376 51.021908 690.260193 68.048836 5764.686523 70.064743 107.662766 77.037834 15077.46875 77.045151 101.663216 77.047638 127.829475 77.514885 18.66748 79.052963 209.853989 80.047379 102.199989 83.059883 107.308868 85.075005 748.459106 86.058861 240.369781 91.053352 159.569916 95.048431 610.243042 104.048668 94.059479 105.033066 31571.480469 105.04464 808.212463 105.677277 16.01597 105.923347 11.087592 106.297211 19.73192 114.054832 981.574585 118.065125 64.900032 122.059494 1342.691772 125.071037 170.286591 129.064697 52.876678 131.079849 77.626114 132.064285 76.748901 136.03978 72.212936 189.102463 562.337463 189.109482 15.926619 235.107544 5239.555176 END IONS BEGIN IONS TITLE=CCMSLIB00016269214 PEPMASS=280.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxamniquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1 INCHI=InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3 INCHIAUX=XCGYUJZMCCFSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269214 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269214 SCANS=5321 39.022038 110.282364 41.037483 208.290375 43.053341 186.778671 56.048504 197.253876 60.08012 788.684082 60.08971 57.690289 65.038246 144.921082 67.050156 81.371689 74.570625 13.94024 77.037155 543.64209 78.033875 57.786369 79.052925 333.21402 80.048782 126.639671 89.038536 139.1707 91.053467 1333.792847 92.049042 208.698578 92.05999 87.3106 94.065849 182.793365 103.041031 70.069855 103.053368 1266.210327 105.069656 432.798553 106.064102 766.942566 115.053452 1168.422241 116.062485 356.869934 117.056618 5180.184082 117.069611 1026.7229 118.053513 147.78952 118.075531 125.735344 119.058228 189.86734 119.084846 99.402939 120.080704 762.709412 127.053963 190.628006 128.050278 191.425858 128.062851 281.664612 129.046127 46.430359 129.057144 1365.593506 130.051834 84.567543 130.064835 5893.961426 130.075943 36.919418 131.060959 519.183105 131.084564 186.53183 132.067474 484.727692 132.093903 90.038864 132.957596 25.357935 133.050613 198.996262 133.083923 215.753616 133.087143 281.776031 134.060104 320.905029 142.052063 104.737755 142.06485 414.273743 143.060532 300.990051 143.072372 1695.824585 144.06781 585.191711 144.080673 9332.34082 144.096573 132.044647 145.051361 84.856476 145.075958 899.360962 145.088211 10117.609375 145.10524 309.965881 146.046951 1011.049438 146.059052 463.868439 146.087845 366.112213 146.712097 30.157742 147.027908 46.46574 147.091599 713.930481 148.063446 89.93837 148.075562 534.288025 155.062485 117.465645 156.081421 231.272522 157.076218 378.011566 158.048462 150.554855 158.060028 201.248489 158.074448 99.843651 158.095428 67.07518 159.054459 274.96582 159.060211 113.590553 159.09169 3491.04541 159.101395 50.738628 159.110229 29.303717 160.075043 1493.925049 161.071091 752.137939 162.09111 232.587341 163.050095 789.335205 172.061722 75.66935 172.077454 93.222198 173.070786 228.337143 173.084564 689.738892 174.043015 57.954269 174.060654 48.848789 174.079102 2451.388672 174.091339 11083.751953 175.04892 183.291168 175.104294 215.639145 176.070297 240.307877 176.094849 2393.89917 176.152405 25.881699 177.091705 53.964325 185.07103 371.846069 187.048904 63.312393 187.086685 5717.713379 188.081314 104.177902 189.064026 82.668839 190.087173 626.671448 191.081589 2225.045166 193.060287 633.421631 203.082138 357.289795 204.088638 1801.336792 205.059799 67.47905 207.077774 59.957047 220.109283 214.212479 221.036636 23.0152 221.092163 12058.949219 222.123764 35.336601 222.993042 35.538631 280.162903 59.585457 END IONS BEGIN IONS TITLE=CCMSLIB00016269215 PEPMASS=414.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL125833 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(c4ccccn4)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C21H24FN5O3/c1-15(28)24-13-17-14-27(21(29)30-17)16-5-6-19(18(22)12-16)25-8-10-26(11-9-25)20-4-2-3-7-23-20/h2-7,12,17H,8-11,13-14H2,1H3,(H,24,28) INCHIAUX=BXUCYYQHKCMHKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269215 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269215 SCANS=5322 43.017715 270.628235 51.022163 1063.328125 51.028122 122.626778 53.038433 477.23703 56.048645 5241.82666 60.043922 285.588684 67.041595 129.848236 74.060158 213.728027 77.03727 501.077362 78.033478 39032.703125 78.043793 666.715576 80.048805 1737.742798 92.048447 620.392273 93.057365 698.40332 94.064873 9807.472656 95.060158 3807.905273 96.044411 2383.580078 104.049034 3663.049072 104.058777 103.617508 105.044632 2540.943359 105.053635 90.672142 105.070091 75.372055 106.064873 882.707092 107.059311 2383.73291 107.07074 371.025757 109.044922 591.3125 110.038315 190.431961 111.047707 834.924622 116.048851 1065.248291 116.069649 189.294464 117.056511 661.636108 118.051445 187.772629 118.064468 1104.730713 119.059799 5935.461426 120.997139 157.476212 121.038597 183.526031 121.07621 321240.65625 121.088943 14546.917969 121.394539 839.672546 122.040878 111.311951 122.072212 694.052429 123.046227 73.881287 123.05442 137.614838 124.05529 820.131592 125.050697 1213.876465 130.065475 1184.412842 131.060074 1669.396484 132.068253 4423.854492 135.047485 1096.196167 135.091141 822.80188 136.05571 2595.987549 137.050583 3706.679688 137.0634 4201.132812 143.061096 591.398132 144.079849 468.288574 145.076004 841.486023 146.040283 1059.092407 147.091415 48745.902344 148.05574 9739.072266 148.086792 2286.658936 149.050674 370.973328 153.082169 2210.929443 154.065079 324.868317 157.076248 300.985046 161.064468 150.359222 162.070923 713.938171 162.102066 152.333557 163.066559 7050.279785 163.077271 257.370544 165.08284 3309.712402 166.0914 83.997513 169.085007 93.184082 171.092514 1531.088501 174.05957 498.250031 174.069687 100.820541 175.075058 79.529793 176.077103 83.656281 176.087814 97.681526 177.083664 404.062805 178.082947 70.414383 179.097839 1356.085205 180.093079 383.319122 180.100403 155.471466 181.077072 666.840088 189.081573 251.477158 191.097839 2361.727295 195.056778 270.487305 195.093475 84.935013 197.071838 1781.752197 208.12085 156.002396 215.095856 157.633926 217.115707 262.171661 222.10405 2635.224854 250.101227 468.741211 251.123688 85.076248 251.138931 82.69136 252.11499 2822.988525 266.093323 105.438171 267.099396 88.790108 271.135101 919.090332 272.137726 177.109879 273.151947 243.625763 276.153046 167.978165 278.130188 397.025421 291.156342 77.971863 294.122894 434.368408 294.132385 107.576042 311.163574 675.139099 312.171814 144.522476 317.141449 203.168518 320.141907 1135.851929 321.142578 319.802856 370.206055 471.464417 372.182953 3166.383545 372.208862 79.051247 412.177795 594.727051 413.17099 132.672485 414.193359 16185.436523 414.215027 100.547806 414.273071 78.172523 END IONS BEGIN IONS TITLE=CCMSLIB00016269216 PEPMASS=415.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eplerenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13 INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3 INCHIAUX=JUKPWJGBANNWMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269216 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269216 SCANS=5323 55.053776 124.472618 105.069611 127.150314 121.064758 205.47142 131.083694 74.112099 163.078094 189.369736 190.096725 60.872036 295.169586 69.625999 382.200745 130.307449 END IONS BEGIN IONS TITLE=CCMSLIB00016269217 PEPMASS=439.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SB-219994 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1 INCHI=InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28) INCHIAUX=IRAAJHYKQDFNFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269217 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269217 SCANS=5324 42.032867 1872.28833 44.048737 275.995087 56.048599 1626.051636 58.064903 207.026718 61.006969 68.979256 65.037903 2414.049805 68.049789 190.2146 68.053673 87.021118 68.996284 80.113457 77.037971 1449.862427 79.042511 85.99881 79.053314 412.214294 90.048096 92.67926 91.040375 138.504044 91.053314 5253.586426 92.025536 149.826035 92.048988 259.822144 93.033066 5774.697266 93.069237 486.862396 103.053192 574.399719 105.046097 161.21106 105.057838 187.046188 105.069534 489.73114 106.056618 16.590458 106.065132 1509.12439 107.048859 522.973633 107.083832 246.953064 111.046318 190.741043 115.054924 254.483231 117.057144 1973.463013 117.069603 1548.668091 118.040497 109.528648 119.036438 5908.248535 119.049179 547.206299 119.084007 84.787453 120.002052 88.590881 120.04393 11578.09082 121.063995 1069.099976 121.071953 51.718628 128.061783 90.799744 131.048492 85.943665 131.057968 22.922527 132.044876 435.987091 132.059296 140.876343 133.038254 373.007416 133.051651 5490.763672 133.065231 635.647339 134.047104 1253.571777 134.059418 37933.792969 134.073593 581.417297 145.064224 1286.347778 146.059113 544.090149 147.047379 111.295113 147.054977 9839.226562 147.06839 2229.663086 147.082291 157.484711 148.026276 12.875799 148.063156 57265.574219 148.076859 1096.46814 148.085953 67.243103 148.099075 21.555292 148.423492 57.10239 148.868988 23.648804 148.971909 32.293316 149.059357 1241.682251 149.088531 51.355881 159.055771 399.657043 160.062927 2282.025391 161.070694 5443.879883 161.079376 218.514374 173.05899 144.407379 174.902954 15.167637 175.054596 60.881008 175.068207 114.661247 175.086456 61340.730469 175.102798 655.19281 175.211563 12.541227 175.885269 15.377118 176.62883 13.841231 176.725113 18.316486 176.832611 42.834133 177.048553 58.018799 177.090912 173.399536 192.074875 31.242085 245.078781 230.37262 291.084412 772.572998 295.144409 386.323883 296.148773 74.509483 311.12326 61.530354 311.13913 16391.326172 311.158234 56.462605 312.158234 111.375 312.54126 25.599106 393.139557 256.523224 439.025848 18.45158 439.14801 80204.875 439.173309 1930.374878 439.295746 13.80124 439.324493 48.580811 439.769836 114.833542 439.872589 24.014025 439.951111 13.908097 440.116699 72.206848 440.342621 35.921459 440.399078 29.88937 440.413269 21.205511 440.573029 12.24603 440.700073 10.100898 440.837677 24.412247 441.085114 43.862431 441.349854 25.215372 441.431732 44.015598 441.444458 23.583422 END IONS BEGIN IONS TITLE=CCMSLIB00016269218 PEPMASS=360.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ULDAZEPAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCONC1=Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1 INCHI=InChI=1S/C18H15Cl2N3O/c1-2-9-24-23-17-11-21-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)22-17/h2-8,10H,1,9,11H2,(H,22,23) INCHIAUX=DTMPGSXFUXZBDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269218 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269218 SCANS=5325 56.049156 102.627663 65.038002 209.420837 74.014534 308.811646 75.022171 7093.600586 75.028229 212.650497 77.037964 334.791656 78.033569 160.18399 84.982811 641.00647 86.980804 244.176636 88.988853 190.83493 89.038712 533.224304 93.033081 693.952209 98.998215 200.877335 100.017799 1039.65625 102.033752 1762.723633 110.998917 28217.322266 112.393021 29.721836 112.996567 3214.797363 116.047783 222.824493 120.043106 68.540672 121.040176 50.162682 123.000511 142.291 125.014648 2844.429199 127.011955 382.278961 127.017563 1287.914673 129.009705 3382.932373 130.040085 1570.999756 130.051773 493.319977 131.007599 468.234344 132.068405 177.808823 135.993546 1634.052612 137.991959 73.084167 138.010529 6552.72168 139.005295 9209.671875 139.016052 355.784363 141.003204 981.761292 142.053284 541.531982 147.054993 253.992828 150.010468 1264.319702 152.025177 748.518066 153.011322 41.948673 157.062424 382.743134 163.004761 4151.415039 164.001129 1556.04834 165.021484 8990.762695 167.018097 844.683105 174.966431 55.9515 177.021622 5229.901855 177.053055 122.593788 177.060562 166.2892 179.017914 1118.392578 179.07135 83.903 180.075729 139.472168 181.014053 149.094177 190.016663 2529.119385 190.065338 252.714661 192.012573 140.714661 203.055054 93.398003 204.068024 296.959991 205.075897 961.673096 214.042236 776.044006 217.076584 459.888306 227.047989 283.424438 228.042938 310.115479 230.070312 123.132668 231.082062 185.644562 232.085724 1278.240723 238.029144 81.372337 239.037048 2678.270508 241.05101 2182.018799 248.002548 689.805786 249.997314 251.76767 251.038513 693.265137 251.19574 72.941498 252.044708 1969.304688 253.042038 1320.254639 255.069992 129.824493 259.999725 218.729248 261.010162 2167.759277 263.011505 766.625488 266.048401 2604.443115 266.065552 120.122658 268.046997 621.145264 268.063599 16530.568359 268.078674 84.313835 272.997559 22582.400391 273.438477 60.313831 274.236389 33.071335 274.995239 5884.925293 275.013733 6740.385742 275.040649 31.890169 277.010956 1658.701782 279.067108 38.129841 286.006683 1214.08252 287.013184 7821.393555 287.035187 40.262505 289.012939 1793.827759 289.029114 12555.000977 291.026764 2650.446045 292.064453 173.219666 301.031158 372.017792 302.001831 469.937134 302.024658 27146.939453 303.902496 30.563507 303.998322 79.880165 304.021942 6669.287598 304.035858 1272.03125 308.092834 151.08699 315.045532 381.454987 319.026978 7010.374512 319.042694 198.048492 321.023804 2102.632568 328.042877 491.146362 342.057526 552.264465 360.066742 5005.56543 END IONS BEGIN IONS TITLE=CCMSLIB00016269219 PEPMASS=503.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BECLOMETHASONE DIPROPIONATE [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3 INCHIAUX=KUVIULQEHSCUHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269219 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269219 SCANS=5326 35.392117 11.0 141.824402 11.0 166.111633 20.0 184.121185 11.0 409.36734 11.0 602.243103 11.0 652.701294 11.0 1034.987549 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269220 PEPMASS=521.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BECLOMETHASONE DIPROPIONATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3 INCHIAUX=KUVIULQEHSCUHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269220 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269220 SCANS=5327 43.017544 876.916992 55.053543 318.733521 57.032482 32336.476562 67.053459 319.184875 69.068802 855.066956 77.037979 538.220215 79.053604 770.694946 81.068474 241.417679 83.048515 199.7957 91.05352 1343.092163 93.069489 983.835571 95.048416 345.670685 95.085602 1023.179626 97.063408 183.426666 103.052956 101.752472 105.068848 1669.122681 107.084618 2802.950928 109.0653 441.134979 109.100662 662.313416 111.079437 212.864136 115.038673 1207.598755 115.052376 165.869522 117.069664 896.368652 119.085373 1951.522217 121.064331 6599.02002 121.101334 505.929535 123.0812 346.772614 125.058525 174.083542 131.085251 781.270325 133.065811 672.712158 133.100204 717.771729 135.079849 5075.018066 137.098129 157.711441 139.075241 151.320984 142.076965 321.279297 143.085846 1296.897583 145.065155 1110.429443 145.101318 239.915405 147.079971 5731.926758 147.115662 142.115189 149.095963 682.68811 151.075104 799.535461 151.108994 112.63942 153.069534 115.91597 153.091019 1136.560547 156.095016 303.719879 157.102692 693.704346 158.07254 531.490051 159.080292 1949.283813 161.096466 1131.768555 163.075851 201.489029 165.091339 155.203033 167.085281 264.624481 167.106903 349.077728 169.064606 202.210922 169.101166 371.918304 171.080063 2584.637695 171.116074 395.440704 173.096115 1997.253052 179.086044 182.011703 181.099579 158.982864 183.115952 265.60788 185.096115 2224.060547 187.07515 285.191589 187.112823 622.232666 189.090195 138.117722 192.094177 123.841232 195.05719 120.50251 195.080368 127.264679 196.094116 97.939865 197.096695 798.446228 199.078156 119.468216 203.108139 255.686661 205.100845 166.838699 207.057892 140.711182 207.0793 87.321762 209.054581 161.317932 209.096741 351.146454 211.07724 140.253082 211.111725 746.461975 212.118393 98.136589 221.09787 931.781677 221.130203 102.251396 223.11113 821.38855 227.144699 101.19384 230.109207 147.886826 231.119614 134.904602 234.102005 147.122482 235.111511 1037.244507 237.127869 374.791077 239.144318 261.461487 241.12706 111.077896 243.055908 103.523781 245.077591 161.134308 246.106308 177.205658 247.111115 368.934784 248.121277 343.983398 249.091064 123.089211 249.125809 485.182739 257.073669 308.009491 259.109558 512.682434 261.128998 616.107605 261.168915 83.767128 263.105347 123.262367 263.143311 1645.231812 271.092133 155.649429 272.11911 336.513397 273.128052 358.899078 273.167297 104.258896 275.14447 769.781128 276.154236 215.384445 277.159027 2400.950439 279.174194 4412.78125 281.157257 157.903412 286.136597 623.059387 289.157562 710.27417 290.128571 107.121468 291.137695 240.516907 291.175232 2545.949463 292.166534 108.612007 293.155609 90.949509 295.122589 83.771774 295.169037 470.255066 297.188171 461.865479 300.120575 106.051544 301.159088 3157.823486 305.152252 95.873688 307.163818 124.076218 308.172668 231.18605 309.104065 156.284821 313.135529 172.631775 314.142578 369.988708 319.169861 2840.517822 325.181091 169.705551 337.137146 749.302979 337.17868 2545.90625 355.193939 139.206635 373.15863 796.453674 391.168304 191.985107 393.20575 473.899689 431.177032 85.530869 END IONS BEGIN IONS TITLE=CCMSLIB00016269221 PEPMASS=378.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRX-03140 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(=O)c(C(=O)NCCCN2CCCCC2)c(O)c2c1scc2 INCHI=InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24) INCHIAUX=SCHKZZSVELPJKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269221 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269221 SCANS=5328 41.054234 37.353542 44.064701 70.813866 55.064461 95.116714 58.074047 2614.392334 58.082497 43.554062 59.058872 100.111763 69.077995 138.975693 70.071709 254.293488 84.083252 83.394775 86.100182 2228.06543 98.008759 446.112091 98.020226 42.62146 98.073746 16.998222 98.099152 13427.579102 98.107651 36.745583 98.111801 67.767334 98.557434 15.808936 99.097084 29.33655 99.113068 14.92647 112.112907 93.109016 124.113319 298.711212 126.002182 398.957397 126.128563 19706.207031 126.14119 164.095993 126.977448 15.371024 127.073151 28.402699 127.124619 68.779083 141.140625 40.346546 143.154953 20230.189453 143.167603 129.274017 144.232132 23.664394 168.012878 183.445541 169.133652 935.445862 193.008408 302.574646 193.990555 6145.839355 194.986649 93.05069 195.224014 11.674006 195.986893 51.617641 196.008224 18.917377 210.060257 150.408508 211.995438 48.896976 212.002304 119.206421 222.058273 47.185955 223.007614 39.58268 223.017487 2830.426514 225.015472 53.480961 236.030426 64.534927 236.03775 2444.834961 237.032974 33.958302 251.048477 4810.456543 253.0448 146.775345 265.064178 2196.445801 265.087067 28.209652 293.077118 52.29607 293.095612 12462.051758 293.111633 34.42226 293.115173 40.107952 295.107513 60.091179 295.116669 33.217945 336.136719 306.087463 378.184906 5805.575195 378.205078 25.700699 END IONS BEGIN IONS TITLE=CCMSLIB00016269222 PEPMASS=371.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW7604 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(C=CC(=O)O)cc1)c1ccccc1 INCHI=InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28) INCHIAUX=SCVIEONTACSLJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269222 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269222 SCANS=5329 77.044151 99.480736 79.059227 122.528709 91.057999 1059.879272 103.05513 85.19622 105.072174 207.522568 107.05085 350.263092 115.054993 239.772903 117.071541 52.806328 121.065506 284.248535 127.055161 311.187531 128.062729 731.598877 129.070984 859.605347 143.050461 172.066849 145.064621 668.062622 153.071228 229.155899 155.059753 80.942589 181.064423 290.335022 194.070679 181.51416 215.082367 141.305954 223.110275 69.148254 230.069 114.054863 241.100586 287.483276 244.086594 123.970917 268.262299 118.748917 END IONS BEGIN IONS TITLE=CCMSLIB00016269223 PEPMASS=310.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLYMIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1 INCHI=InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16) INCHIAUX=QFWPJPIVLCBXFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269223 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269223 SCANS=5330 43.03133 55.914829 51.033821 285.068634 55.038845 107.135551 56.046276 1241.577759 57.029861 274.411682 59.05793 3819.403076 59.064957 187.271393 59.999775 225.582809 77.043602 11740.65625 77.054596 168.476715 78.064827 16.379103 82.044708 291.71463 83.027115 59.554565 83.052269 2349.862549 83.078331 28.234386 84.034462 103.636086 91.058731 107.807671 95.051941 262.09668 105.046295 314.035706 105.056198 132.379776 110.036133 387.30072 110.072289 47.413029 111.044334 5379.623047 111.052544 191.058685 118.05394 110.091522 120.04525 292.236877 124.051674 60.927708 125.058083 291.082214 127.039406 24.551941 131.060577 228.228455 141.000717 2076.370605 141.01265 54.382336 158.070892 428.237732 161.01442 43.868706 168.055573 202.473587 169.084335 1135.622437 173.996658 97.484718 185.056976 76.182808 186.065994 3162.145264 188.081772 73.327049 206.038101 168.374283 234.032867 1026.897095 244.110397 91.152512 252.043747 2972.738281 292.072693 250.009644 310.085663 1181.993164 END IONS BEGIN IONS TITLE=CCMSLIB00016269224 PEPMASS=611.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RUTIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269224 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269224 SCANS=5331 41.038998 101.047913 43.018257 121.01796 57.03371 792.700134 69.033012 223.017868 71.048958 2252.215088 85.028488 4856.112305 87.044334 303.766266 91.039612 92.766472 97.027023 312.820435 127.038605 156.407242 129.054672 641.690552 145.04863 199.934036 303.049835 11378.404297 304.331024 11.149702 END IONS BEGIN IONS TITLE=CCMSLIB00016269225 PEPMASS=614.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SNAP-7941 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3cc(NC(C)=O)ccc3)CC2)C(=O)N1 INCHI=InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42) INCHIAUX=FWMHZWMPUWAUPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269225 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269225 SCANS=5332 44.049633 249.518326 55.052803 72.393768 56.049614 51.956974 69.992256 60.200825 70.065254 409.508331 72.080849 84.809204 84.044624 163.453262 86.059875 132.573654 94.06501 127.789078 96.08075 289.500275 98.09684 505.729584 99.018578 566.457886 101.070305 74.014694 113.070557 1561.764771 118.06472 74.367477 121.0849 64.664749 124.114357 54.411629 127.050385 1180.897705 127.064011 64.343277 134.098846 78.609329 136.074936 79.956734 139.086258 230.435913 141.101959 62.628799 160.112244 354.784698 167.118622 783.465759 167.127594 48.30891 168.027481 66.194893 172.076401 70.226845 178.045563 65.136528 184.114243 69.987892 189.110336 42.45871 206.043167 56.183807 210.072128 176.048965 219.147522 133.712631 231.150436 532.769165 238.069717 41.97818 243.148788 42.13559 257.164795 114.998863 258.159393 48.871399 259.18103 118.733391 260.17334 169.811142 270.093048 614.093201 270.103882 62.622425 281.069305 38.962322 281.072723 38.760406 302.133453 26.764254 302.175781 50.476349 302.186249 35425.71875 302.199463 41.79768 302.207703 355.776642 302.69162 20.614145 302.702942 28.314949 303.446533 25.562279 303.574219 36.13483 303.5961 13.832814 303.931366 37.111729 304.253235 12.319546 305.189301 23.108168 313.102448 57.193546 345.192352 2816.565918 346.183624 19.483463 346.188751 59.953079 614.257629 41.554089 614.278259 537.599731 615.28772 21.817972 END IONS BEGIN IONS TITLE=CCMSLIB00016269226 PEPMASS=305.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tracazolate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNc1c2cnn(CC)c2nc(C)c1C(=O)OCC INCHI=InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19) INCHIAUX=PCTRYMLLRKWXGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269226 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269226 SCANS=5333 57.069317 51.673748 79.053474 207.150116 80.049347 132.110229 90.034225 57.784008 91.054573 73.504028 94.039047 142.990128 94.065041 304.082336 106.064926 126.541168 107.058685 131.421768 107.072189 129.963623 116.048409 99.228844 117.056755 148.392685 119.060432 135.57515 120.055519 190.356323 121.076424 1165.297241 130.071793 51.780956 132.054962 365.297394 133.050156 116.29921 133.063629 634.008789 133.07576 183.555725 133.088669 64.19355 143.073807 109.330444 144.071121 55.691528 144.079758 48.009438 145.078369 261.007385 146.069855 71.142342 147.066086 334.21582 147.07962 270.589081 147.088852 67.260498 148.074188 1103.942017 148.098251 142.594254 149.082611 1517.691406 159.092621 189.873444 160.087189 558.044189 160.101227 166.183395 161.079941 513.769592 162.06575 861.932617 162.105377 90.501244 170.082123 83.327675 171.080353 56.320221 173.072083 86.821136 173.082687 1571.561646 175.06221 644.734131 175.097153 284.698517 175.124557 90.974976 177.07634 501.242737 185.108582 203.322052 186.100388 40.306519 187.098877 766.812744 187.119858 20.42383 188.068817 143.415665 188.078491 66.605934 189.078278 313.846924 189.114655 295.098175 190.097427 210.832001 190.126144 85.604942 198.089371 155.666748 201.113113 723.735657 202.084076 154.589539 202.112549 93.90638 203.09053 200.469101 203.129456 495.425446 205.145126 1881.642578 206.112473 82.12439 213.113815 1255.452026 214.096298 49.696911 215.130295 514.18103 217.107605 131.591721 217.11647 86.026039 229.106369 237.598557 229.144577 32.959724 231.124359 5086.92627 231.16124 107.743271 232.144684 56.53297 233.176392 1919.369995 235.156235 71.670967 241.145111 1228.71106 249.13356 934.876038 249.141708 48.642868 258.79953 67.965752 259.138885 46.995914 259.155731 22184.417969 259.171692 48.669022 259.362762 26.469952 259.394592 12.295632 260.975433 31.802338 261.165741 37.069164 277.15274 60.443146 277.166077 15075.235352 278.859222 20.130388 305.196991 5615.918457 END IONS BEGIN IONS TITLE=CCMSLIB00016269227 PEPMASS=335.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ono-3307 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(S(N)(=O)=O)cc2)cc1 INCHI=InChI=1S/C14H14N4O4S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21/h1-8H,(H4,15,16,18)(H2,17,20,21) INCHIAUX=YFUQTMNUQVFBBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269227 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269227 SCANS=5334 93.033958 221.0 117.04393 185.0 120.043381 262.567169 162.070358 125.0 280.612122 11.0 335.080017 102.0 537.162781 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269228 PEPMASS=264.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Desvenlafaxine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3 INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269228 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269228 SCANS=5335 39.02272 187.699203 41.038761 492.136963 42.033947 1807.498047 43.017513 172.805649 46.065048 1103.430298 51.023411 169.118546 53.0383 558.864319 55.018265 274.370422 55.054176 452.152863 56.049889 727.133301 58.065327 92484.054688 58.074425 1994.216553 58.280804 15.537899 58.286301 310.207855 58.29039 290.331329 58.54755 37.613697 58.588566 30.490227 58.640808 40.462101 58.739731 11.661369 58.759529 33.354523 59.061951 421.507385 60.161674 33.275066 67.053596 477.347198 69.070091 530.528076 77.038673 4608.291504 77.043526 361.153473 79.054413 6016.125 79.065445 67.594147 81.070045 3668.091064 91.053741 1660.916992 93.070145 509.358185 94.040474 120.144279 95.049301 209.374069 95.084648 313.575745 99.079941 347.789764 103.053955 801.135681 105.069328 4914.482422 105.076942 212.591705 105.086655 109.490227 107.039055 166.040359 107.048805 35934.511719 107.061714 240.363098 107.085648 256.902252 108.067154 17.908312 115.053955 1408.452637 117.069588 218.629593 119.04818 251.772614 121.064491 908.930237 127.054596 154.485306 128.058365 60.649136 131.04866 272.424133 131.085434 466.443176 133.064758 9391.261719 133.847305 21.629587 134.469269 54.322739 141.06842 688.440186 144.056793 626.28363 145.064728 2590.423096 145.080322 104.075798 147.080704 274.196869 149.083832 619.916992 152.143692 297.135712 159.079834 2787.594238 160.093185 97.855721 164.107651 457.854462 173.097092 147.088028 201.127411 1669.357666 201.142166 44.911968 246.185516 225.911972 264.194916 80.338631 END IONS BEGIN IONS TITLE=CCMSLIB00016269229 PEPMASS=338.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tenoxicam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O INCHI=InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18) INCHIAUX=LZNWYQJJBLGYLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269229 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269229 SCANS=5336 42.033768 160.429153 44.979214 79.772148 53.038677 29.912277 56.965981 28.94272 57.987522 159.397949 58.029278 57.700024 58.995296 1178.578003 65.036942 66.821281 74.006012 474.889038 85.011246 76.423492 97.01075 292.504486 99.984924 279.160614 100.971451 20.072208 101.01667 20929.5625 101.027901 146.280472 101.950996 29.189724 103.012619 140.707916 104.025734 199.877075 109.010521 290.179291 125.007301 68.767921 126.995728 6374.004395 152.996109 28.461012 153.000626 609.500366 166.031204 75.926666 168.995132 92.404602 170.001816 70.154404 194.025253 102.757271 210.021545 337.342773 250.990234 74.712135 END IONS BEGIN IONS TITLE=CCMSLIB00016269231 PEPMASS=342.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tibalosin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCCCc1ccccc1)C(O)c1cc2c(cc1)SCC2 INCHI=InChI=1S/C21H27NOS/c1-16(22-13-6-5-9-17-7-3-2-4-8-17)21(23)19-10-11-20-18(15-19)12-14-24-20/h2-4,7-8,10-11,15-16,21-23H,5-6,9,12-14H2,1H3 INCHIAUX=FJLRGFADCXTJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269231 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269231 SCANS=5338 41.038914 69.943077 43.018116 266.874176 44.979446 75.351624 55.05479 135.005249 56.04966 707.827332 56.057392 54.931484 57.034088 287.996185 58.995132 270.14621 65.038528 338.86496 70.065979 92.844833 77.038429 64.522774 79.054359 201.520615 84.081039 38.415462 91.054047 30455.037109 91.059952 101.864067 91.065285 281.203217 91.521614 37.804558 92.041 46.347973 103.054428 86.072594 104.06266 34.371326 105.069916 515.371338 115.055321 174.864899 128.061905 64.519051 129.069855 388.953278 131.085602 128.028961 133.101517 350.109314 134.017761 132.51358 135.026642 659.636902 136.033661 1414.016968 136.041367 101.162498 141.070114 482.822784 142.077911 2139.481934 142.090958 63.466438 143.07341 135.616409 147.026321 1532.281006 149.041748 1155.77417 150.124664 116.34523 150.131897 25.698294 151.057007 235.040268 156.082291 47.794563 159.083206 30.355049 160.034836 220.261505 160.112549 283.327576 162.038544 83.621803 163.058258 107.677139 164.050262 58.048172 173.040787 305.226105 175.053726 66.822304 175.057693 2476.626709 175.06514 25.640244 176.05899 173.167068 177.061157 352.034149 177.074051 714.545288 188.142975 138.394974 190.068436 358.721649 192.076767 64.405006 192.083969 5233.541016 192.097885 48.26918 193.068069 458.569458 193.078323 99.866219 239.087662 52.741802 309.155548 516.058716 324.177917 15938.881836 324.197296 17.143988 324.204468 16.73295 325.166199 38.163624 326.16153 40.456074 326.171539 13.579982 326.178131 147.940109 326.474335 10.507711 559.968567 56.85178 END IONS BEGIN IONS TITLE=CCMSLIB00016269232 PEPMASS=477.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-5069 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23) INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269232 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269232 SCANS=5339 41.038765 313.458588 56.049179 361.891815 58.06522 11299.470703 58.074631 187.123734 120.011093 259.690613 127.035233 25205.265625 127.049286 196.162659 127.116875 12.304124 139.033951 107.340225 184.09494 108.041245 193.02417 118.752541 205.969467 60.974297 268.036682 139.020569 331.996674 6900.984375 350.006927 537.922546 389.054413 2973.629395 475.328735 63.438137 END IONS BEGIN IONS TITLE=CCMSLIB00016269233 PEPMASS=499.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-5069 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23) INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269233 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269233 SCANS=5340 186.828659 24.73468 411.023193 52.108349 411.037567 75.606071 442.030975 989.964966 443.079681 28.204041 499.078644 38.673973 499.09137 259.785034 END IONS BEGIN IONS TITLE=CCMSLIB00016269234 PEPMASS=581.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL904380 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C33H29F3N2O3/c34-33(35,36)26-14-10-24(11-15-26)28-8-4-5-9-29(28)31(39)37-27-16-12-22(13-17-27)23-18-20-38(21-19-23)30(32(40)41)25-6-2-1-3-7-25/h1-17,23,30H,18-21H2,(H,37,39)(H,40,41) INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269234 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269234 SCANS=5341 447.165649 1349.419556 447.172394 30.616617 465.165894 46.307594 537.215332 109.120132 581.329468 14.840718 END IONS BEGIN IONS TITLE=CCMSLIB00016269235 PEPMASS=559.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL904380 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C33H29F3N2O3/c34-33(35,36)26-14-10-24(11-15-26)28-8-4-5-9-29(28)31(39)37-27-16-12-22(13-17-27)23-18-20-38(21-19-23)30(32(40)41)25-6-2-1-3-7-25/h1-17,23,30H,18-21H2,(H,37,39)(H,40,41) INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269235 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269235 SCANS=5342 42.034275 233.123138 44.05022 65.77372 55.054363 591.311035 56.049461 1861.498291 57.057228 344.152893 57.070152 29.131001 65.037903 33.617485 67.054085 160.88768 68.049728 1342.666626 68.070251 19.695538 68.82415 17.036919 69.057625 16.715258 70.064125 21.283188 77.038506 1019.636169 77.047241 16.436996 79.054169 9536.413086 79.062172 89.347725 79.068558 45.001484 80.808662 27.853737 82.065254 1507.182007 82.072754 90.06855 83.067947 89.775887 84.076019 85.434898 84.080666 5059.358398 84.086754 141.697723 84.74823 10.671623 91.05407 4011.506104 91.065491 35.965824 105.044571 44.414948 105.070778 27.55262 107.02594 42.783176 107.048943 11943.224609 107.061317 80.893318 107.196289 13.725467 117.070259 32.855873 118.061554 23.120598 118.065598 143.722351 120.080994 170.015411 125.059196 15.087572 129.06987 14.493586 131.084839 70.589355 135.044006 8123.760742 135.052429 43.842133 135.059265 45.982616 143.086563 41.839058 144.077652 26.133007 146.096329 248.798889 154.057693 55.845615 164.070023 61.927235 175.121124 25.075272 190.121384 34.507683 201.042938 28.839464 201.047775 64.072487 201.050842 94.891815 216.10202 53.032047 218.110489 44.86068 218.11676 634.052368 218.124847 56.294155 221.05423 32.180428 249.052078 1750.288208 249.066879 38.648254 322.105927 133.358658 341.101196 38.013306 342.095337 40.224445 342.109741 375.621429 350.133698 284.82251 350.140289 42.5774 366.111511 29.148714 368.125122 3378.5625 369.170837 15.443066 381.13739 64.053368 382.141418 247.726105 385.159912 31.860407 385.170074 23.787447 386.176636 33.4594 394.138702 42.407288 394.144714 23.351379 395.151062 97.626312 396.162903 22.544621 405.177979 184.139618 409.153534 44.734795 423.156006 12.414194 423.165405 140.169479 423.169983 205.270187 425.114868 14.049503 425.182922 6369.945801 425.208038 54.56628 425.230927 29.957613 426.233856 12.387458 491.215027 55.409443 492.218384 44.014591 513.214783 5447.820312 513.238159 12.484121 513.250061 21.751877 513.262268 16.680363 514.239136 34.800125 515.223633 46.823978 515.228821 139.781677 516.218323 13.138657 541.208923 15.137047 559.20105 195.253754 559.221252 4882.151855 559.246277 56.818237 560.247009 42.068321 560.256836 28.109327 560.340271 12.304244 END IONS BEGIN IONS TITLE=CCMSLIB00016269236 PEPMASS=305.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mesterolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3 INCHIAUX=UXYRZJKIQKRJCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269236 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269236 SCANS=5343 55.053883 155.466034 67.054321 586.782349 77.039001 124.373672 79.053642 302.761139 81.06897 311.765472 85.064674 90.343422 91.053741 282.695862 93.070251 550.741516 95.085236 873.947937 105.069702 441.34317 107.084839 269.693573 109.102348 156.170914 117.071373 110.989388 119.085815 224.859344 121.101608 349.17569 123.116241 99.252655 131.08725 234.55838 133.100098 200.664017 145.100906 209.437363 173.133224 318.366241 187.149597 93.414543 199.149063 87.030258 229.193344 167.821655 269.227356 66.282906 END IONS BEGIN IONS TITLE=CCMSLIB00016269237 PEPMASS=516.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC366 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H22Cl2FN3O4/c24-16-3-1-15(19(25)11-16)2-6-22(30)27-13-18-14-29(23(31)33-18)17-4-5-21(20(26)12-17)28-7-9-32-10-8-28/h1-6,11-12,18H,7-10,13-14H2,(H,27,30) INCHIAUX=LPDMGLQVNLDYKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269237 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269237 SCANS=5344 178.001556 11.0 361.215668 52.0 516.08667 323.0 516.098999 107.0 518.082703 126.0 613.505066 11.0 675.754211 71.0 1060.058105 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269238 PEPMASS=494.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC366 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H22Cl2FN3O4/c24-16-3-1-15(19(25)11-16)2-6-22(30)27-13-18-14-29(23(31)33-18)17-4-5-21(20(26)12-17)28-7-9-32-10-8-28/h1-6,11-12,18H,7-10,13-14H2,(H,27,30) INCHIAUX=LPDMGLQVNLDYKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269238 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269238 SCANS=5345 45.034237 185.01474 78.035393 66.013878 115.053375 80.94796 122.04068 196.67041 124.05574 565.228088 131.060776 324.906311 135.048325 753.872375 136.007294 1494.804199 136.069931 20.042498 137.064041 519.747559 139.066101 351.84671 142.064499 76.915009 147.048645 338.123993 148.055634 3305.909668 150.059647 165.698181 151.067795 1069.507324 153.083054 397.504456 159.090988 129.452728 162.072067 1471.817749 163.005951 336.133545 163.066483 1180.438843 164.087204 97.551605 165.08345 775.615784 169.076096 867.626343 170.976425 5694.785156 172.974136 1443.554688 174.060562 565.70575 174.071213 287.137878 176.075882 489.458649 179.060196 147.608841 181.076141 207.958359 181.089264 613.587158 189.082077 1184.276978 191.098038 1116.088379 195.092896 3930.056885 195.110535 287.343964 197.067856 113.580223 197.110199 294.019073 198.951859 49.019077 198.971115 32944.035156 200.968201 9106.990234 201.081955 143.481354 209.108841 1042.694702 212.001389 137.183868 215.117264 646.973938 215.99826 381.53717 217.114471 238.807449 221.108215 419.302673 235.123917 5357.459473 239.999588 483.527435 242.011841 131.02861 251.142609 715.529724 294.123566 192.10408 296.139954 1265.689209 377.060669 187.523849 379.060303 107.771294 450.116241 841.031982 494.10437 5249.814941 494.144958 35.19775 496.102173 2913.890381 END IONS BEGIN IONS TITLE=CCMSLIB00016269239 PEPMASS=517.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6815011 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1 INCHI=InChI=1S/C30H32N2O4S/c1-22(27-15-9-13-25-12-7-8-14-28(25)27)31-30(33)29(20-23-16-18-26(36-3)19-17-23)32(2)37(34,35)21-24-10-5-4-6-11-24/h4-19,22,29H,20-21H2,1-3H3,(H,31,33) INCHIAUX=UIYTZKJYEDVNIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269239 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269239 SCANS=5346 65.038422 407.382263 91.008713 79.225807 91.054024 28600.220703 91.065704 332.28241 92.000374 31.426659 92.019882 85.149124 115.054108 441.569702 117.070168 503.404144 121.064392 709.015808 127.056091 171.44191 129.070206 269.625061 132.081451 367.185638 141.070663 280.070007 146.095367 91.115028 148.077637 150.318329 149.083786 521.417542 152.06517 74.19416 153.068756 1857.070312 155.07373 152.846634 155.085403 28038.277344 155.097656 278.916626 155.108826 67.873398 162.090347 138.652466 163.098541 1157.159424 164.106659 5232.716797 167.083969 284.278168 178.086334 332.742554 211.110016 140.790024 217.112167 39.101646 223.108475 132.548386 245.132568 1915.158691 254.153992 7126.285645 254.175385 66.952522 261.12915 198.3591 299.172974 86.185028 END IONS BEGIN IONS TITLE=CCMSLIB00016269240 PEPMASS=495.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DY-9760E free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1 INCHI=InChI=1S/C26H31ClN6O2/c1-18-21(27)5-4-6-23(18)32-11-9-31(10-12-32)8-7-22-20-13-25(34-2)26(35-3)14-24(20)33(30-22)16-19-15-28-17-29-19/h4-6,13-15,17H,7-12,16H2,1-3H3,(H,28,29) INCHIAUX=KSWPGVNFLOBEBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269240 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269240 SCANS=5347 42.034374 862.122437 54.03376 174.531464 56.050037 151.259735 70.055679 32.187927 70.064926 16576.789062 70.075371 166.725769 70.13765 21.11783 72.079842 21.953463 81.044609 2911.440674 81.054405 27.857843 82.06546 140.106583 97.0756 175.446213 117.057617 628.915344 125.01461 92.519737 125.059555 187.717834 130.066269 76.116928 131.072754 79.804489 139.031677 153.20787 144.081467 571.362488 145.088089 1145.354858 146.072357 30.48933 151.017975 80.355507 152.026581 716.40741 152.070724 179.034073 153.020248 34.817566 154.022873 75.021141 160.064606 72.707672 161.071747 81.675659 162.079834 41.433002 164.023178 86.353386 168.061478 61.523209 174.080414 282.90744 180.057693 6094.745117 180.077377 146.092819 182.054321 1006.430725 188.130417 141.249573 190.07309 135.639725 193.095444 36.697685 195.068542 57.305702 205.097366 8833.757812 206.111877 13.177212 208.075546 1819.271362 210.073196 363.333435 211.097351 58.998768 217.093552 56.490044 221.083542 713.052673 223.099487 22565.066406 223.115219 51.239048 223.119537 30.059242 223.313477 20.490345 223.940811 18.700729 224.133347 46.303276 224.968781 45.407501 225.687744 28.025255 248.140121 329.871277 273.13205 113.712257 285.135284 2207.101074 328.177673 203.049683 328.182678 75.464653 414.174774 68.880959 415.189514 4659.348145 415.233459 10.175596 427.186249 61.75996 495.163513 12.037357 495.211212 345.118774 495.227325 8140.719727 495.253326 125.855835 497.248566 100.697342 497.342255 21.116558 END IONS BEGIN IONS TITLE=CCMSLIB00016269241 PEPMASS=449.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KXX3WL2K5P [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1 INCHI=InChI=1S/C20H20N2O8S/c23-13(8-22-20(28)17-6-12-7-21-4-3-16(12)31-17)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27) INCHIAUX=NCPUFPHVKAPNOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269241 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269241 SCANS=5348 82.99453 99.293182 109.011093 897.452637 123.024651 236.731827 137.005112 5179.178711 138.034515 89.955452 138.99884 158.229538 139.023483 64.146362 155.016556 122.92955 166.031647 3541.869873 177.017609 84.503181 191.032288 94.968178 253.03299 251.064087 344.061951 122.726364 374.064117 232.197281 420.074524 409.767151 END IONS BEGIN IONS TITLE=CCMSLIB00016269242 PEPMASS=353.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7433792 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(Cl)cc(C(=O)NCC2CN3CCN2CC3)c2c1OCCO2 INCHI=InChI=1S/C16H21ClN4O3/c17-12-7-11(14-15(13(12)18)24-6-5-23-14)16(22)19-8-10-9-20-1-3-21(10)4-2-20/h7,10H,1-6,8-9,18H2,(H,19,22) INCHIAUX=AUEDWHIROZUNGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269242 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269242 SCANS=5349 42.033493 139.8508 56.049194 1769.881104 58.064011 106.924026 70.064896 530.689087 80.049667 94.74218 82.064522 1068.445557 82.073853 106.948433 83.059502 1280.311523 87.091339 95.15332 94.065689 496.28894 96.080299 1201.299438 97.075592 923.100037 99.091339 784.908264 99.99456 324.347198 108.082062 88.743553 125.10704 11684.946289 127.990105 191.430054 143.11795 757.387817 148.037003 269.683746 155.984619 3363.665039 156.020935 297.119293 157.98259 396.495544 166.99054 202.71228 183.979721 2396.891602 198.032547 89.769333 212.010635 23891.783203 212.027695 157.918533 212.222748 46.459953 353.137085 5078.26123 END IONS BEGIN IONS TITLE=CCMSLIB00016269243 PEPMASS=432.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sch-44643 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1 INCHI=InChI=1S/C25H22ClN3O2/c26-21-5-6-22-20(16-21)4-3-18-2-1-11-27-24(18)23(22)17-7-12-28(13-8-17)25(30)19-9-14-29(31)15-10-19/h1-2,5-6,9-11,14-16H,3-4,7-8,12-13H2 INCHIAUX=GKSHSRPPQWZQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269243 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269243 SCANS=5350 39.022934 406.556641 53.001877 81.244461 77.025665 164.13028 78.033119 333.475189 79.041962 922.180847 93.057831 79.690155 94.028625 4243.108887 96.044342 198.578964 97.046669 57.833061 106.028206 772.269348 106.034813 126.099899 106.064438 64.764786 122.01004 33.196548 122.023735 57411.015625 122.037392 640.500732 122.343376 35.941956 122.35022 13.27826 122.526657 20.614586 122.611687 35.251698 122.618896 18.246769 122.718796 27.657602 122.780228 39.144817 123.019928 125.562286 123.055504 181.927429 123.114334 16.732817 132.078995 85.364677 135.054703 235.493317 151.050903 81.7463 165.066635 184.744492 187.086914 271.410278 201.043488 76.713852 214.043137 159.83075 227.052475 56.229206 228.057907 348.704742 231.105789 86.9319 241.065567 68.666451 243.103165 117.062378 244.111923 386.18634 245.119919 1779.495483 252.055359 120.822823 253.066544 258.369751 254.074814 132.693329 255.060257 42.936687 255.0728 39.522602 257.118866 337.324249 259.136261 1265.916016 265.065125 233.307663 266.031769 74.542603 266.072723 5391.761719 266.091553 130.864548 268.06958 504.316406 268.086884 495.774384 269.093353 77.951294 278.071655 159.738449 278.077911 155.833435 279.06662 95.923546 279.080536 1088.998657 280.088837 3401.759521 282.087097 343.034698 282.123566 12.672836 283.110504 114.507324 292.088104 3855.34082 293.121002 68.805206 294.086517 523.527344 294.103424 4716.808105 294.114777 175.920975 295.092896 646.193176 307.099731 42.641998 308.101868 159.623474 308.111969 90.461433 309.11496 2875.096436 309.133392 20.486267 311.125549 69.909531 323.089081 62.210247 337.108978 51.043777 386.107056 212.243713 397.171661 78.864021 400.121552 1290.70459 402.118011 250.871277 414.136383 2406.170654 415.104126 58.714428 415.144714 10006.650391 432.14743 18610.082031 432.171051 225.438995 432.408508 11.546313 433.428192 27.916525 433.540833 13.335423 433.766846 17.420008 END IONS BEGIN IONS TITLE=CCMSLIB00016269244 PEPMASS=439.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162747 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1 INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-16-7-17-26-24)20-14-12-18(13-15-20)8-6-11-21(23(30)31-2)27-22(29)19-9-4-3-5-10-19/h3-10,12-17,21H,11H2,1-2H3,(H,27,29) INCHIAUX=OFFRUDHWYCXIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269244 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269244 SCANS=5351 43.017628 17.835718 123.079788 21.514439 439.173737 1081.288086 439.193726 21.138184 END IONS BEGIN IONS TITLE=CCMSLIB00016269245 PEPMASS=474.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162729 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F INCHI=InChI=1S/C24H23F2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33) INCHIAUX=MFMLQDBXOSNSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269245 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269245 SCANS=5352 69.033829 29.925062 97.065071 45.780457 250.055389 56.573082 474.169342 306.400726 475.177063 49.556114 END IONS BEGIN IONS TITLE=CCMSLIB00016269246 PEPMASS=585.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Laniquidar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cnc2C(=C3CCN(CCc4ccc(OCc5nc6ccccc6cc5)cc4)CC3)c3ccccc3CCn12 INCHI=InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3 INCHIAUX=TULGGJGJQXESOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269246 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269246 SCANS=5353 291.149597 54.586315 296.147797 138.269318 307.142731 349.809021 END IONS BEGIN IONS TITLE=CCMSLIB00016269247 PEPMASS=417.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elarofiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1 INCHI=InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29) INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269247 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269247 SCANS=5354 44.047073 23.41987 56.047859 107.026543 80.048439 78.389923 82.064651 42.784454 84.080078 446.679138 95.085594 68.568123 96.080643 54.893936 100.075684 36.279797 108.044548 46.561367 108.063568 19.558626 108.06916 33.596153 111.080093 32.809063 112.074966 249.707321 122.095764 418.939575 124.117104 23.39826 129.103821 32.013302 140.107056 623.715149 167.080978 397.12323 167.09288 14.327346 179.080032 50.269169 251.169495 25.361553 278.149658 1379.718384 278.158203 14.908817 417.25 318.433289 419.256653 23.976648 END IONS BEGIN IONS TITLE=CCMSLIB00016269248 PEPMASS=433.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL18106114 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)Oc2c3nc(C)ccc3c(Br)cc2Br)cc1 INCHI=InChI=1S/C18H13Br2NO2/c1-10-3-6-12(7-4-10)18(22)23-17-15(20)9-14(19)13-8-5-11(2)21-16(13)17/h3-9H,1-2H3 INCHIAUX=NBWCRIRCUMRRFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269248 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269248 SCANS=5355 65.037071 1004.088623 91.053734 46260.167969 91.064796 650.32605 92.253822 14.368497 109.008186 26.768209 109.06427 3329.400879 118.992455 125.200577 119.015488 104.380333 119.049042 156371.15625 119.061707 7531.44873 119.114296 28.263006 119.506775 15.304629 119.872551 50.842484 120.001991 48.569069 120.563538 32.968784 END IONS BEGIN IONS TITLE=CCMSLIB00016269249 PEPMASS=341.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Miridesap [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24) INCHIAUX=HZLAWYIBLZNRFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269249 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269249 SCANS=5356 43.051819 47.030972 55.015846 82.046486 55.052357 1474.90271 55.06002 23.887768 68.048309 76.033943 70.063866 11575.758789 70.073196 232.764282 83.048271 1337.308228 85.052269 51.199085 101.058739 215.373001 111.043777 531.56189 114.054878 567.500916 116.070351 2949.64209 134.096939 60.731163 136.109894 89.130112 152.107803 139.334061 180.096481 110.588173 180.104904 101.252235 198.112534 3665.162354 198.128998 37.678612 208.100082 55.125092 226.107224 1021.96106 END IONS BEGIN IONS TITLE=CCMSLIB00016269250 PEPMASS=333.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162023 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2n1 INCHI=InChI=1S/C16H17FN4O3/c1-7-12(18)6-20(7)15-11(17)4-9-13(22)10(16(23)24)5-21(8-2-3-8)14(9)19-15/h4-5,7-8,12H,2-3,6,18H2,1H3,(H,23,24) INCHIAUX=AUJKWLGOXRSXRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269250 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269250 SCANS=5357 41.036415 368.63382 42.030548 111.116486 44.04681 314.324951 56.047428 164.85199 65.037575 109.160896 67.054153 247.679611 70.063759 1449.887695 122.039558 75.978516 123.035042 145.818573 125.05265 116.869804 131.059586 137.064697 135.035019 154.981506 143.060562 175.513702 149.03775 138.211166 151.067184 191.188309 161.048264 204.856583 177.033524 198.150818 178.078552 258.063599 180.057693 88.488342 203.082077 88.130058 205.025375 115.905457 206.036133 423.309753 207.019135 37.312618 218.03772 390.855835 219.076645 64.167328 230.039536 169.4021 232.052094 1018.868103 232.086258 86.177452 244.051163 77.310112 246.068039 3065.764404 247.066605 332.059753 254.081268 333.065887 258.067963 1894.302368 272.082947 1194.815796 295.120605 294.634125 315.125183 17501.097656 315.141754 61.111607 315.836823 41.760117 333.136444 1763.311646 END IONS BEGIN IONS TITLE=CCMSLIB00016269251 PEPMASS=295.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ROSOXACIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1cc(C(=O)O)c(=O)c2c1cc(-c1ccncc1)cc2 INCHI=InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22) INCHIAUX=XBPZXDSZHPDXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269251 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269251 SCANS=5358 117.059021 99.680161 140.063736 87.691147 143.073959 522.611511 154.064896 1070.699341 166.064056 160.864105 167.072769 280.250061 168.069382 242.253265 179.06012 88.897049 180.081879 92.588196 192.069153 111.305412 193.075287 650.400391 194.083527 25749.847656 194.098007 161.334259 195.027878 48.360329 205.076859 87.235413 206.082489 196.569672 207.091919 491.391052 208.063278 106.867538 222.078568 18470.505859 222.092545 74.853661 222.100433 48.914364 222.122635 42.628689 223.016586 33.132462 223.12561 47.577213 236.093948 275.345917 251.117615 30068.425781 251.138229 183.473969 251.804932 19.46328 252.086563 88.569672 END IONS BEGIN IONS TITLE=CCMSLIB00016269252 PEPMASS=404.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD-131112 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C1 INCHI=InChI=1S/C19H22FN5O4/c1-9(21)18(27)22-10-4-5-24(7-10)17-14(20)6-12-15(26)13(19(28)29)8-25(11-2-3-11)16(12)23-17/h6,8-11H,2-5,7,21H2,1H3,(H,22,27)(H,28,29) INCHIAUX=ZVZRDFTXNAZBOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269252 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269252 SCANS=5359 39.020584 101.139114 41.035904 233.733704 44.046921 928.183044 56.047962 154.888626 68.048401 656.61853 70.06427 395.031219 84.080055 2599.562988 94.065002 264.821991 96.044304 26.74608 96.084221 64.873161 98.061913 102.306816 111.091454 784.151306 121.07357 91.820564 123.089561 66.647209 139.087631 159.750229 171.135971 13.249763 173.048264 192.59787 190.04071 54.5047 200.06218 153.871323 201.069672 1660.301636 206.036758 411.081268 214.051559 79.990692 218.035645 238.178238 229.064529 687.140991 230.040283 235.295288 231.076904 96.135963 241.042053 211.323959 246.068451 99.53215 256.05191 1174.502319 257.058899 1340.741333 273.07724 139.640564 275.09314 339.110443 275.100189 116.852379 298.096008 90.478676 299.096222 65.453819 300.117493 114.335732 303.089478 612.795837 315.126923 127.128441 325.104248 131.190445 325.115204 74.740112 343.118622 265.479492 346.127563 84.008705 358.169281 90.744789 385.842834 51.991398 386.12677 46.03614 386.162292 32769.503906 387.140167 25.658905 387.441376 44.891304 387.469879 28.037146 387.552643 28.649841 387.648376 31.278034 387.987732 24.3785 388.316681 38.880337 388.487396 60.907711 404.173523 2957.05542 405.188934 114.418961 END IONS BEGIN IONS TITLE=CCMSLIB00016269253 PEPMASS=383.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SSR-150106 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1 INCHI=InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2 INCHIAUX=ZXXHOPNSTZKWRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269253 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269253 SCANS=5360 128.062683 323.623932 154.067307 187.241684 156.08049 10383.108398 185.108521 1620.516968 END IONS BEGIN IONS TITLE=CCMSLIB00016269254 PEPMASS=526.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD3778 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4cc(Cl)c(Cl)cc4)CC3)CC2)cc1 INCHI=InChI=1S/C24H29Cl2N3O4S/c1-17-2-5-21(6-3-17)34(31,32)27-24(30)29-12-8-18(9-13-29)28-14-10-19(11-15-28)33-20-4-7-22(25)23(26)16-20/h2-7,16,18-19H,8-15H2,1H3,(H,27,30) INCHIAUX=QVLZVRFIGXNZMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269254 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269254 SCANS=5361 42.031666 123.446663 55.052132 227.725204 56.047264 305.638641 84.08007 2924.728027 246.044296 250.684479 248.042099 141.447662 329.118622 1037.866821 END IONS BEGIN IONS TITLE=CCMSLIB00016269255 PEPMASS=417.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162747 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1 INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-16-7-17-26-24)20-14-12-18(13-15-20)8-6-11-21(23(30)31-2)27-22(29)19-9-4-3-5-10-19/h3-10,12-17,21H,11H2,1-2H3,(H,27,29) INCHIAUX=OFFRUDHWYCXIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269255 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269255 SCANS=5362 50.012783 70.286545 51.020805 648.897949 68.048279 44.588428 77.037643 20014.003906 77.044815 86.75605 77.049042 64.380844 78.046196 85.13578 79.028481 156.30191 79.054008 67.244682 80.035583 104.965324 81.044579 226.326523 91.053734 305.090332 92.056686 86.765396 95.048767 1795.952759 103.052986 167.361221 104.887009 38.845905 104.957344 23.202034 105.000862 19.665068 105.032997 77827.226562 105.045074 757.40094 105.333694 13.393097 105.612984 13.597913 105.672607 16.922804 105.720779 13.661108 105.740669 14.460948 105.87619 15.213564 105.929527 40.231922 105.966713 23.395124 106.040672 11.573689 106.078758 25.515114 106.149734 38.143566 106.228065 15.833101 106.251915 26.312109 106.286369 19.662842 106.424759 18.956535 107.062019 78.988602 108.055916 151.623566 109.062103 192.116287 110.070404 101.095917 115.053909 1792.169678 117.05732 56.272343 117.069412 2209.747314 118.067047 118.932854 122.059494 562.50946 128.059525 24.940495 129.068634 150.552811 130.065216 439.819214 131.072601 591.818848 132.054413 138.988754 133.063553 159.141342 134.072495 320.58429 141.069824 88.384193 143.074219 76.367119 144.079361 186.254288 145.06572 141.427155 145.086761 166.592041 146.070099 58.647167 146.096695 1246.745239 147.079819 339.973022 157.087494 342.661285 160.088104 175.371841 168.0811 163.030411 169.075439 19.579487 170.070953 22.77306 171.076584 24.560026 174.056808 66.143997 180.08194 119.225563 183.073944 38.162987 184.086945 123.573883 186.102127 205.178482 196.088272 58.265202 197.097137 60.08889 198.102646 452.986328 205.087021 58.536011 208.082596 40.308609 208.088379 339.140289 209.094711 433.003052 210.102692 2881.867188 214.097122 175.005493 220.08696 457.229584 221.095047 1296.32251 224.09404 76.42791 224.118423 8328.660156 224.131241 66.859619 225.343521 28.659292 228.111267 60.619286 232.098038 95.275787 236.118225 8849.000977 237.111389 166.902939 238.13533 171.244415 254.129013 99.397552 264.113647 941.682922 264.122772 41.653557 282.11499 23.198259 282.126526 564.952087 296.139587 1145.148438 311.148407 147.417068 330.163635 34.904888 339.158081 129.88533 341.17807 64.442123 357.172211 755.495605 385.165222 116.964806 400.165344 122.715897 417.192627 2120.755371 END IONS BEGIN IONS TITLE=CCMSLIB00016269256 PEPMASS=296.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mavoglurant [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)N1CCC2C1CCCC2(O)C#Cc1cccc(C)c1 INCHI=InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3 INCHIAUX=ZFPZEYHRWGMJCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269256 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269256 SCANS=5363 41.035469 81.207954 42.031536 60.28167 44.04739 471.778961 53.036926 61.822693 59.010948 284.279938 59.018963 28.770525 65.0373 199.285553 67.040787 57.041252 67.052124 36.121819 77.037514 482.733887 79.05336 354.531158 80.048531 138.819717 81.068863 53.721027 88.038589 254.61763 91.053467 923.109436 92.048447 48.11351 94.064758 296.584503 95.049393 74.745796 96.0811 81.062881 102.046478 24.118654 103.054131 377.575958 105.069458 1188.46814 105.077415 82.115555 106.065033 31.93919 110.096001 33.703869 115.053391 493.433746 115.060753 39.447479 116.061943 92.137161 118.062645 65.120316 120.078827 58.293915 122.0961 25.876404 127.053848 278.406921 128.047226 24.839773 128.061569 1024.103882 128.073959 30.28294 129.069519 1089.802124 131.08551 123.117851 135.08139 66.403679 139.052933 12.914786 140.061935 38.228863 141.071045 178.016281 142.07132 65.330025 143.085144 403.707611 146.09642 97.7985 148.077713 53.470516 151.055939 43.686546 152.062668 127.712135 153.070251 408.328491 154.089508 40.848103 155.059692 86.834213 155.085602 755.259521 165.070435 728.020264 166.071732 40.930237 166.087418 72.562965 176.071533 41.340714 178.071609 10.968983 178.078583 511.651184 179.090195 41.160896 180.104675 57.409519 181.101746 127.340721 190.07637 42.405033 190.089355 85.044617 191.085464 166.376984 192.092529 361.180664 193.090866 96.262093 193.101349 421.348145 194.110153 62.271275 195.12326 46.526421 203.088654 27.369951 205.10202 99.825172 206.108521 568.898071 208.110291 263.550842 209.13118 61.906334 217.093842 32.712399 218.097275 91.58506 219.115234 65.681511 221.13205 206.272003 228.10527 30.81966 235.140808 39.009056 236.109177 185.083847 236.145004 160.242676 246.128265 48.384613 253.106918 35.244923 264.139709 164.392334 268.169891 42.598824 296.162811 15.152392 END IONS BEGIN IONS TITLE=CCMSLIB00016269257 PEPMASS=286.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spisulosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCCC(O)C(C)N INCHI=InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3 INCHIAUX=YRYJJIXWWQLGGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269257 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269257 SCANS=5364 39.020611 103.389809 41.036404 651.522156 43.051407 431.270691 44.047096 1836.680298 55.052399 2814.27002 57.068123 729.150574 58.064125 555.56189 59.047516 120.812706 69.068405 1245.702148 70.064255 437.252777 83.084465 485.733276 268.300415 4627.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016269258 PEPMASS=543.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Embeconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(SC1COC(C=CC=Cc2c(F)cc(C#N)cc2)OC1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35H,13-15H2,1H3 INCHIAUX=XSRKBFUVSRRJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269258 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269258 SCANS=5365 43.015652 536.006897 44.976952 233.116867 45.031189 1199.758911 46.992828 158.552032 55.027317 181.233704 57.031792 145.24942 58.993351 644.557434 61.009117 440.251373 69.043129 152.648331 70.038589 6710.695312 71.035553 215.650131 73.009407 945.100586 75.02459 141.14975 77.003624 91.501259 82.039192 621.14801 83.084846 25.744411 85.00882 46.195126 89.004936 245.910248 89.041977 74.158424 90.007454 120.504288 91.019608 72.206551 96.053993 314.344879 101.005051 206.211746 115.052933 246.902496 119.086945 34.173824 121.04467 264.722107 121.062683 78.276436 122.047768 56.133827 123.077896 61.85923 126.979446 136.452393 127.024658 75.18222 127.026772 38.234531 127.035278 55003.460938 127.042915 130.596207 127.049965 661.981445 127.36174 24.2048 127.517944 12.852131 127.539124 26.262974 127.635178 12.652153 127.678673 16.037136 127.862602 31.568783 128.206146 16.945133 128.812546 11.912238 133.044693 444.623627 135.06015 526.852173 139.036041 103.965401 141.015015 877.323303 141.05069 2552.609131 141.058075 29.718082 143.030167 665.905762 145.044281 1051.547729 147.061615 204.097519 151.036896 122.856468 152.045319 59.339363 153.0177 61.253315 153.050766 3338.946533 155.031647 222.422073 155.066681 2108.984375 159.00737 420.033325 163.055374 211.000549 164.043777 1049.355103 165.050644 17583.238281 165.063492 298.756409 165.068619 32.345043 166.07753 89.0504 167.032974 130.207077 167.066345 2481.897949 168.038528 192.005157 169.046707 366.604401 171.007385 4094.317871 171.061356 81.585403 172.006378 15.934927 172.06488 70.948372 173.000214 40.719204 173.051239 243.265823 174.027664 107.711098 177.052689 235.582565 178.060532 27.185064 180.063583 60.822025 181.045212 353.197632 182.085312 11.727137 183.061508 17598.390625 183.191162 18.336168 183.783691 25.55382 184.005066 32.027214 185.024338 426.845276 187.000641 131.69693 187.039093 589.413269 191.041443 78.291466 191.066849 78.268044 197.022003 1677.099243 197.028763 22.225105 199.038544 1158.866821 211.038437 60.186848 215.033554 7216.741699 215.828491 21.012115 217.028015 185.8414 224.063477 230.473953 234.083954 624.200317 252.094269 5433.680176 252.103958 34.852856 255.066528 407.423584 257.064789 23.572176 283.848083 11.542192 283.971161 56.211464 284.039612 60.63343 284.066742 58567.972656 284.087921 1169.948364 284.95108 58.997768 285.281067 34.799591 285.476715 11.961261 285.636017 40.09219 285.988861 19.986322 286.007904 20.439566 286.062347 1529.24353 286.09906 72.457741 286.621735 21.289827 342.115875 18.68746 END IONS BEGIN IONS TITLE=CCMSLIB00016269259 PEPMASS=395.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loteprednol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)OCCl INCHI=InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3 INCHIAUX=YPZVAYHNBBHPTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269259 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269259 SCANS=5366 123.041016 44.910847 163.072464 61.407627 233.148575 52.306492 395.205231 44.662331 END IONS BEGIN IONS TITLE=CCMSLIB00016269260 PEPMASS=346.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eptapirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O INCHI=InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3 INCHIAUX=NMYAHEULKSYAPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269260 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269260 SCANS=5367 42.033981 136.623413 43.054413 247.915421 44.049324 671.373413 54.03389 440.604401 55.02919 11462.548828 55.054626 973.240601 56.049854 583.578247 68.049866 922.474426 70.065033 1985.046387 71.023819 1659.728271 78.033798 1654.963257 79.029091 4200.482422 79.039772 36.517166 79.054138 113.692711 80.025841 117.681267 80.049553 6254.737305 80.055885 98.594383 81.044868 1752.922485 82.040092 93.221405 83.024452 2676.334473 84.020653 85.723473 94.040588 117.552071 95.060188 8466.780273 95.069031 152.875961 95.07827 104.891113 96.043816 183.212952 96.080818 129.047928 97.039886 1044.133057 97.04702 217.697433 97.075928 971.47699 98.096069 1517.294067 98.104935 109.330658 100.050941 261.202606 101.034645 122.985245 105.045074 489.476898 106.039856 961.801331 106.054062 89.03553 107.058777 128.669769 108.055618 1011.78772 108.067177 51.031471 112.050606 276.274597 119.05986 385.781433 120.055298 1795.146973 121.076157 393.608215 122.041557 177.401566 122.048645 46.530849 122.05732 82.282211 122.07122 87292.390625 122.084549 646.898132 122.392441 67.796089 122.399391 37.881908 122.647255 54.406937 122.663651 23.546116 122.692169 42.060734 122.737343 36.000381 122.918991 15.937794 122.928261 25.741608 123.02314 85.458031 123.488464 79.28257 125.070808 10944.104492 128.045486 7088.770996 132.054504 288.240692 133.063446 1330.543457 136.086945 555.935181 140.04541 17089.988281 141.041779 304.53949 146.072342 157.891037 148.087128 12542.491211 150.102661 7849.315918 150.115906 62.567272 162.090424 375.027191 164.106598 213.526474 165.113892 91.762688 182.092697 11862.75293 219.161926 126.562744 225.135162 10955.449219 251.150299 471.760712 301.142426 168.367416 303.156342 515.766846 317.163757 86.705338 344.183014 83.07148 346.199066 11661.921875 346.212189 160.225861 346.231171 107.176651 END IONS BEGIN IONS TITLE=CCMSLIB00016269261 PEPMASS=501.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Simotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30) INCHIAUX=OXWUWXCJDBRCCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269261 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269261 SCANS=5368 44.049858 60.724163 55.054535 70.007988 56.049919 1569.403687 56.062408 80.412682 67.05545 76.313271 68.048607 76.426529 73.028252 75.010292 80.049728 71.967728 81.068924 54.720051 95.049782 268.383636 97.064423 90.274216 109.065887 177.150909 110.059448 28.669775 110.096016 162.516342 111.080597 123.997017 125.060516 137.856842 138.090881 223.109146 139.073181 121.375259 153.092377 79.906364 154.086029 205.074478 182.117691 5319.437012 182.131866 79.761093 320.059143 202.145554 439.128693 73.862152 501.168365 319.16571 503.173065 36.998341 END IONS BEGIN IONS TITLE=CCMSLIB00016269262 PEPMASS=392.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2H-Isoindole-2-acetamide, 1,3-dihydro-1,3-dioxo-N-[1-(2-phenylethyl)-4-piperidinyl]- [CCS=197.151]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(CCc2ccccc2)CC1 INCHI=InChI=1S/C23H25N3O3/c27-21(16-26-22(28)19-8-4-5-9-20(19)23(26)29)24-18-11-14-25(15-12-18)13-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,24,27) INCHIAUX=ZOZUIKBHFLUDMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269262 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269262 SCANS=5369 41.039196 89.041382 51.022461 176.064362 53.038708 57.39566 55.054176 1631.599976 56.04969 547.221191 67.054306 615.2948 69.070206 403.999359 77.038475 2089.250244 77.05069 59.327625 79.054283 5190.550781 79.064445 53.212605 82.064232 117.910049 84.080841 1659.497192 85.063812 62.16251 91.054451 663.724976 95.047752 47.164394 97.089165 147.620758 103.053986 3275.588379 104.87677 54.750648 104.900284 52.938011 104.914764 24.307791 104.997948 12.157496 105.008759 24.357626 105.018105 14.377903 105.027405 49.328888 105.04464 202.039932 105.054863 103.408134 105.060722 117.980408 105.070206 108174.710938 105.077309 32.749031 105.082581 2683.016357 105.155479 12.990477 105.175537 24.872625 105.367332 270.363464 105.373894 204.576462 105.459221 42.118217 105.595085 23.451588 105.634087 29.280266 105.692413 30.08441 105.75843 19.357275 105.781883 33.292328 105.917778 10.830405 105.963379 12.130363 106.122353 22.862913 106.227547 23.267584 106.248268 32.089359 106.260567 12.649083 106.269157 25.56262 106.517502 20.051653 106.641876 13.586258 115.054512 133.555359 117.056641 98.008354 117.069061 449.079346 118.066856 61.536461 119.087578 199.336502 120.080124 531.278503 129.068039 109.260132 130.065338 187.542267 131.073334 138.314011 132.080719 565.351013 133.029648 263.33963 134.095795 1511.857056 134.10405 72.535095 144.080536 47.973293 146.096497 1883.91272 159.117081 62.283978 160.039505 4696.398926 160.049149 142.236969 160.111725 787.996277 160.126846 27.25795 186.128677 1422.890259 187.050537 570.739441 188.034393 189.781601 188.124557 85.838661 188.143753 35042.082031 188.159912 198.583542 188.305115 22.633171 188.456451 36.900372 188.855545 22.862047 188.944107 16.793617 189.227997 15.822182 189.293045 24.00528 205.171585 108.641663 257.09079 284.855255 271.1091 740.067627 288.132507 67.3862 300.135284 239.960236 392.196747 14364.140625 392.222412 166.388458 END IONS BEGIN IONS TITLE=CCMSLIB00016269263 PEPMASS=460.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nitrocycline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc([N+](=O)[O-])c4CC3CC12 INCHI=InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,29,31H,5-6H2,1-2H3,(H2,22,30) INCHIAUX=ICIDIYCNVITODC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269263 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269263 SCANS=5370 44.049961 249.411667 46.065392 277.900269 55.019047 46.409294 56.049248 78.897583 58.065109 561.296631 65.039581 36.866814 68.996071 179.373047 70.065445 202.378799 72.044502 96.789993 74.059494 54.768726 80.012688 23.69368 80.048325 36.186043 82.063385 49.138428 84.044205 39.901932 84.080505 329.599915 86.060593 107.449303 96.079819 49.105282 97.027557 34.979038 98.059998 1434.856323 99.008446 51.324619 107.051674 31.511841 108.045837 35.980236 108.081757 46.670773 110.059921 41.365841 121.027252 21.468401 123.044891 51.043255 124.043251 87.418869 124.078247 23.537064 126.055222 520.622864 136.073624 15.190706 139.029602 26.278534 146.037003 19.073448 149.022354 33.300358 152.071014 50.212959 154.045044 47.785065 154.049759 223.814178 157.02829 47.889145 161.062912 22.477983 165.079575 29.506271 166.088074 34.843929 173.049332 27.262556 192.064514 16.062984 201.019501 82.851326 209.060562 53.028969 215.022629 341.027313 217.035263 11.720647 227.058807 47.966187 232.023651 251.710037 232.031921 25.174549 244.059967 42.992805 253.075836 41.279785 256.062256 67.150291 267.053284 80.9086 272.054047 24.670576 281.030609 33.689095 283.047699 129.277496 283.055725 31.031206 295.047333 39.068676 300.051331 132.874191 302.066772 224.767303 302.086639 35.851864 326.064667 140.340424 329.112518 48.205109 330.056488 43.031971 335.045013 59.707405 337.05069 17.769396 337.059753 402.043976 341.112915 11.386092 342.059082 130.666473 347.122498 40.297947 353.052185 37.845165 354.060852 676.495789 354.067322 46.211868 354.08313 20.13653 363.033417 39.144661 365.051605 77.193329 365.057281 44.041916 366.058777 10.586515 369.1091 338.360779 370.056427 91.709267 379.097809 31.794508 380.039703 79.60247 380.099731 32.093674 381.075287 16.585766 382.058472 69.509239 382.109222 12.757747 397.093262 61.964897 397.100037 225.288528 397.107086 79.02903 398.051727 115.682991 408.096161 460.692139 415.114746 239.017242 425.09848 1030.987183 426.096802 29.166071 427.100281 21.695332 443.070007 21.161644 443.093628 108.525993 443.109039 8860.365234 443.133362 62.970119 443.160339 14.922246 443.190277 20.993568 444.116913 12.304369 445.292328 20.753918 END IONS BEGIN IONS TITLE=CCMSLIB00016269264 PEPMASS=319.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VSN-16 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1 INCHI=InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23) INCHIAUX=SVYRYFAUQHVGAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269264 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269264 SCANS=5371 41.039047 182.828598 42.03384 171.987335 43.017944 61.069313 44.049847 2266.033203 46.065449 1229.207886 55.01844 367.22995 55.041512 99.045753 56.012905 378.305725 58.065044 792.138428 59.048569 85.227112 65.040359 329.338837 67.054535 612.134521 70.065613 241.332047 72.034515 85.284218 72.044327 17830.976562 72.053902 222.899902 72.537468 14.007726 73.041016 156.341675 74.060158 394.293427 77.038696 365.733215 79.053543 186.663498 84.081139 69.25219 87.067863 1285.54248 90.045006 141.273483 91.054008 4769.301758 103.053429 136.828354 105.03022 266.962006 105.070732 115.490028 107.04895 340.786194 114.092171 309.755219 115.054398 1592.35791 115.06147 202.534088 116.049355 441.902924 117.070038 788.33667 118.042679 277.931946 119.048981 5302.074707 119.061623 36.16227 127.054398 1258.293823 128.061905 4731.977539 128.069611 125.828789 129.081863 29.585344 131.085907 493.21463 134.059341 84.106712 141.068817 145.807297 142.078979 285.249756 143.049255 582.331482 143.059708 67.819313 143.08606 2238.655762 145.064728 251.5914 145.101151 1258.443604 152.06311 278.544159 153.069565 881.7229 154.06398 97.398003 155.04985 556.261353 155.061569 284.155548 155.085129 1336.732788 157.059494 57.208866 157.064819 1063.905762 162.090775 872.33667 170.095245 198.481796 171.080612 3277.223633 173.096207 646.35968 173.109207 75.394127 178.088547 98.705864 183.080002 133.575317 188.107376 290.217407 198.092407 131.597504 199.075745 5707.987793 199.089478 96.035118 201.090546 737.674133 202.087296 33.100529 202.124817 141.917221 214.124542 61.301357 216.138046 1052.467773 217.084305 124.311165 243.148788 765.253784 244.133621 3697.902832 245.127869 55.240852 256.129547 65.388405 256.136261 792.651123 262.14209 358.645081 274.146576 123.579865 301.190826 705.616455 END IONS BEGIN IONS TITLE=CCMSLIB00016269265 PEPMASS=485.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sofigatran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C INCHI=InChI=1S/C24H44N4O4S/c1-6-14-32-23(31)27-20(24(4,5)33-16(2)3)22(30)28-13-7-8-19(28)21(29)26-15-17-9-11-18(25)12-10-17/h16-20H,6-15,25H2,1-5H3,(H,26,29)(H,27,31) INCHIAUX=MNMZVSQUWOILCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269265 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269265 SCANS=5372 39.022564 60.646889 41.039104 182.552368 43.054306 424.390167 43.058601 65.945801 44.979603 49.171505 46.994537 25.924376 49.345341 34.268127 53.038422 186.400513 55.054916 74.805328 56.048702 68.283623 58.06472 32.144711 58.995022 135.24205 62.024536 101.130272 67.053932 297.698669 68.050049 192.444382 69.070251 103.835754 70.058563 31.022699 70.065094 32773.621094 70.075005 270.125305 71.050095 31.63401 71.062614 136.475021 72.08065 67.444397 73.011009 226.093735 75.026276 3194.955566 75.031403 25.721609 75.039902 29.789425 77.024338 57.143265 83.050545 25.913767 84.081787 128.610931 87.02626 1300.942871 87.032181 42.46616 89.021675 42.241837 89.04158 171.024323 93.070541 63.133675 95.085594 2933.894775 95.099998 48.070103 96.044365 325.626678 96.080536 38.983944 98.060112 398.751587 101.106895 37.253914 102.018417 40.178352 102.03727 122.890717 104.052338 556.400024 104.058174 46.528107 104.070549 56.878136 108.080505 69.725616 110.095566 48.346828 112.112137 2094.065186 112.122025 31.490885 113.072174 157.306763 113.106682 211.33992 113.12014 54.364178 114.054825 3550.113281 114.065208 48.062492 116.07061 470.795135 117.073303 3156.3396 117.080719 37.55407 117.094696 53.540352 119.071144 66.032959 122.09687 46.338299 123.103836 60.618446 124.039291 276.035828 124.112793 84.494423 125.071838 142.68042 127.085449 49.548775 129.073288 804.550049 129.091812 32.194202 129.13887 384.606354 130.031799 387.679321 131.090378 25.476398 138.090439 33.717514 140.107651 301.145996 141.065704 553.45929 141.072769 233.337326 142.0495 604.273621 145.092438 31.058434 146.099915 1108.574707 148.042191 283.162415 148.04808 42.477455 148.095947 25.855333 150.091766 303.547699 156.10199 3619.521484 157.068756 137.411407 157.1008 53.288551 158.120148 68.27285 167.120514 49.8708 172.080215 58.898849 184.079544 823.902954 184.088486 29.220905 184.096756 378.433105 190.089645 440.437805 191.152451 30.118458 193.097412 268.066437 207.093796 70.486038 209.155289 41.009327 209.165405 8800.21582 209.180511 86.658348 210.164963 43.009533 210.18158 27.670887 218.082611 51.160721 225.875595 34.411526 226.122086 78.700058 226.127625 825.050293 226.191483 11056.204102 226.212341 25.41881 227.173843 36.322273 227.331772 29.972643 232.136627 3575.558105 234.12912 30.480537 235.145264 141.618195 252.169952 822.822876 253.152985 102.13665 254.120407 373.95755 260.131683 279.128204 268.237427 48.897045 281.150574 295.473053 289.190857 229.338531 306.214264 35.598732 306.220673 49.078701 323.17691 36.423779 332.197144 66.587379 349.21756 33.202682 357.187439 65.879211 365.223877 49.893372 382.252472 88.818054 392.25589 86.357681 393.261505 32.999279 409.282532 209.096924 END IONS BEGIN IONS TITLE=CCMSLIB00016269266 PEPMASS=507.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sofigatran [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C INCHI=InChI=1S/C24H44N4O4S/c1-6-14-32-23(31)27-20(24(4,5)33-16(2)3)22(30)28-13-7-8-19(28)21(29)26-15-17-9-11-18(25)12-10-17/h16-20H,6-15,25H2,1-5H3,(H,26,29)(H,27,31) INCHIAUX=MNMZVSQUWOILCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269266 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269266 SCANS=5373 81.01899 47.421738 123.064705 22.988249 139.057129 31.275818 149.106918 25.374359 246.157516 44.53006 248.17482 44.727772 330.213257 23.608461 330.218231 71.388298 390.231476 43.33955 404.231873 53.30724 404.23703 22.73271 421.259796 24.273769 431.262726 28.173122 507.298126 1021.447876 507.302734 105.405487 507.323212 38.977772 508.302429 75.708733 END IONS BEGIN IONS TITLE=CCMSLIB00016269267 PEPMASS=533.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL288246 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33) INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269267 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269267 SCANS=5374 207.092728 209.351669 256.092377 59.152462 299.14505 435.905701 476.219482 384.838531 490.219574 292.713104 505.233063 837.500427 END IONS BEGIN IONS TITLE=CCMSLIB00016269268 PEPMASS=511.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL288246 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33) INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269268 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269268 SCANS=5375 77.038338 446.430817 79.054497 611.357178 80.049835 547.124451 95.051674 15.348323 104.048302 88.162865 129.043915 413.875214 132.055359 417.815857 140.0504 196.802444 149.056305 59.510807 152.06189 235.116638 153.069122 283.780334 162.067444 383.098907 163.055161 54.660149 165.069839 735.700562 166.082001 72.518997 167.073257 88.423119 169.07045 28.855143 172.088181 72.692642 174.103027 1010.982239 178.064514 761.37793 178.077728 68.445175 179.087021 337.381073 180.081299 2934.599365 181.067291 138.752686 181.079163 48.93441 190.065384 581.492188 192.068207 823.30481 192.081284 3631.740234 192.100449 22.584486 192.113098 664.895203 192.122574 19.748287 193.066132 529.171448 193.074463 141.104477 193.101974 99.161369 197.078064 38.806347 202.095657 143.66954 204.113586 6158.523438 204.126892 25.484974 205.076721 466.093536 205.206375 11.049736 206.060379 54.096874 206.084351 1828.046875 207.091675 28207.732422 207.104172 69.014626 207.109482 139.502747 207.166489 11.61974 207.938828 12.366774 208.248428 12.692735 208.492325 15.197506 209.479462 11.501403 218.082901 40.13118 219.092224 5629.618652 219.107559 91.845871 220.078186 50.933521 229.108521 65.317421 230.09404 178.217361 232.108215 11914.035156 232.123596 73.413643 233.104599 105.422371 233.144302 43.774559 233.43512 12.92142 235.099762 85.064705 247.087524 141.80249 277.169495 79.95446 322.118011 43.84285 365.17807 580.276794 366.157104 89.791039 367.138367 30.861048 381.174469 94.568146 384.176666 87.06575 395.187469 705.645325 410.197845 2219.782959 414.201172 30.936872 423.1828 605.478149 424.196472 33.832279 438.193207 5985.778809 438.212402 48.922882 438.245911 25.713209 439.219116 113.112885 440.981964 16.463089 466.194794 458.970367 468.235809 490.888733 468.246216 150.107727 END IONS BEGIN IONS TITLE=CCMSLIB00016269269 PEPMASS=414.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL332082 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2 INCHI=InChI=1S/C20H27N7O3/c1-6-26(4)20-23-15-16(19(28)29-5)25-27(10-11-30-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,22,23,24) INCHIAUX=YVKYTIURMVOWPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269269 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269269 SCANS=5376 45.033684 1917.001709 57.04459 94.618088 58.065025 147.626511 65.038513 220.164001 82.03109 105.850044 85.076637 141.001404 92.050247 1835.904541 108.068069 109.619492 109.078835 314.880157 110.058624 557.237488 119.060013 367.859741 134.070938 458.124664 148.087646 211.308334 157.063858 131.016861 186.09053 317.937836 215.128952 320.573151 240.124542 61.608253 253.106232 76.234764 255.136444 216.131699 267.1362 235.585785 279.123657 154.376297 281.13855 129.619492 308.161865 828.395081 310.141205 2181.714844 328.151581 248.932037 336.157013 3841.264404 336.170868 152.554749 354.167114 764.433838 382.198608 13534.743164 382.221252 134.002808 400.209686 2414.41333 414.225464 689.43927 END IONS BEGIN IONS TITLE=CCMSLIB00016269270 PEPMASS=399.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Licogliflozin [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(Cc2cc3c(cc2)OCCO3)cc(C2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3 INCHIAUX=XFJAMQQAAMJFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269270 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269270 SCANS=5377 69.033546 59.920441 73.028748 132.560394 77.038933 244.74614 91.053696 612.088684 93.070724 157.189697 103.054436 144.458054 105.033546 345.384216 105.068825 215.760361 116.062714 116.258736 117.071548 321.785828 119.085876 99.915932 121.064461 364.109894 123.044022 356.243347 128.060715 60.650345 130.075577 113.782013 131.048279 144.77858 131.085342 1228.982788 143.087311 226.186279 145.099716 177.935394 149.059723 5684.160156 157.098129 112.632317 161.095871 156.09819 167.087463 72.012848 173.095734 229.02829 181.101929 93.93203 185.099335 73.691467 199.111755 73.03466 203.107849 76.417274 263.127228 364.976257 268.138397 16.135036 END IONS BEGIN IONS TITLE=CCMSLIB00016269271 PEPMASS=434.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Licogliflozin [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(Cc2cc3c(cc2)OCCO3)cc(C2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C23H28O7/c1-2-14-4-5-15(23-22(27)21(26)20(25)19(12-24)30-23)11-16(14)9-13-3-6-17-18(10-13)29-8-7-28-17/h3-6,10-11,19-27H,2,7-9,12H2,1H3 INCHIAUX=XFJAMQQAAMJFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269271 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269271 SCANS=5378 105.070641 107.082489 119.082375 81.930153 121.063011 84.074539 131.085907 183.749893 145.102844 111.267433 149.05954 1190.872925 161.096054 161.575363 173.095505 28.017271 185.09639 58.60611 263.128906 133.02887 281.136444 73.371033 END IONS BEGIN IONS TITLE=CCMSLIB00016269272 PEPMASS=452.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162729 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F INCHI=InChI=1S/C24H23F2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33) INCHIAUX=MFMLQDBXOSNSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269272 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269272 SCANS=5380 68.049095 883.862671 79.029106 141.593521 81.043991 91.870979 91.053162 87.544006 96.056183 43.316639 106.040054 111.486649 108.056244 83.414467 109.063454 116.523628 109.075851 1387.078491 110.058746 57.348301 115.054459 535.194275 115.063087 66.796822 117.05555 99.780922 117.069328 864.447449 129.070618 101.641945 130.06575 86.031433 131.071869 198.301758 134.072815 214.115295 140.030457 207.65062 140.968597 20.383038 141.014481 15710.191406 142.048416 235.320755 145.087891 161.10791 146.070435 66.841034 146.09671 787.973389 147.080688 130.096786 154.046432 120.547798 157.088943 355.450165 158.041397 1939.061523 160.08725 169.288345 180.08165 194.325073 181.074646 195.99472 184.087921 98.295471 186.103394 297.482697 192.061829 341.383209 195.08934 74.793503 198.102112 884.755188 208.056305 1197.699341 208.08606 438.931549 210.10318 934.420105 212.120514 170.333923 220.085617 1029.740967 220.094971 149.24855 221.094116 2005.372925 222.090073 69.613159 224.051514 103.124504 224.118332 6138.773926 224.146835 61.799267 236.052032 175.672943 236.067688 75.431618 236.118423 22865.175781 236.136383 150.408768 236.272232 21.180923 238.115631 45.827133 238.218277 19.946217 250.120071 78.252426 252.135971 108.441772 253.14444 394.592407 254.129272 380.933624 264.112122 398.928619 267.094482 84.473305 267.161987 59.728352 282.125549 503.020325 295.145905 45.044292 295.157074 117.799736 349.123199 46.56469 350.149872 27.658195 375.141937 153.46051 377.157166 824.678589 393.151489 3942.875488 421.148529 1313.284546 421.17453 14.69195 422.146881 160.364563 434.180237 38.377651 END IONS BEGIN IONS TITLE=CCMSLIB00016269273 PEPMASS=422.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162784 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)C1CCCCC1 INCHI=InChI=1S/C24H31N5O2/c1-25-23(31)21(28-22(30)19-9-4-3-5-10-19)11-6-8-18-12-14-20(15-13-18)29(2)24-26-16-7-17-27-24/h6-8,12-17,19,21H,3-5,9-11H2,1-2H3,(H,25,31)(H,28,30) INCHIAUX=QHKZZBTZYVOJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269273 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269273 SCANS=5381 53.038765 49.22123 55.054356 2177.834229 55.569424 21.304712 67.054138 51.186661 68.049255 401.896698 69.048576 14.800107 80.036278 42.337894 82.064682 50.454742 83.085442 3852.973389 93.069954 56.313713 95.086746 87.405884 99.091301 167.158813 103.053749 10.318744 106.040215 55.03603 108.055641 91.802177 110.096169 45.649437 112.111023 56.015644 115.054207 217.269699 117.070198 356.612823 127.086357 964.280762 128.106827 312.718903 131.07402 37.195534 134.070938 161.514877 144.081665 28.278732 145.08754 39.06287 146.09761 102.220047 147.07814 37.890015 157.088501 75.761528 170.070862 11.907683 180.079697 39.251434 184.088242 29.516798 186.103775 634.118347 198.096527 19.562113 198.102524 198.766846 208.087433 56.816032 209.098221 146.579422 212.119995 27.010534 220.084656 129.053696 220.091278 25.150286 221.09523 298.544403 224.118118 1138.173462 225.116348 52.224846 225.144226 19.276234 226.141678 20.668051 236.020996 19.641495 236.11853 5143.418457 237.130173 26.402506 238.134995 468.560944 240.112747 28.042788 253.144791 3603.65625 254.128815 133.626389 254.154617 59.61433 264.105988 61.9188 264.1138 351.953552 282.124237 579.678772 283.132446 62.24765 295.156586 96.658646 296.175385 23.491396 312.178223 224.229172 312.185516 180.598038 330.197052 41.378609 345.206512 21.182901 347.222229 280.222717 363.201599 15.692127 363.214935 59.284622 363.220215 179.809036 391.198059 24.916994 391.216217 232.179764 END IONS BEGIN IONS TITLE=CCMSLIB00016269274 PEPMASS=484.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162955 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1 INCHI=InChI=1S/C25H29N3O5S/c1-3-8-21-13-14-23(27-34(31,32)18-19-9-5-4-6-10-19)25(30)28(21)17-24(29)26-16-20-11-7-12-22(15-20)33-2/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29) INCHIAUX=UYQWOBJMKIHGFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269274 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269274 SCANS=5382 65.038712 715.218689 77.038544 475.765747 79.054184 201.231262 81.045792 260.191345 81.068924 101.150543 82.065155 152.588303 91.0093 26.616486 91.054077 66146.625 91.065468 720.849854 91.331284 58.931454 91.337585 20.452061 95.059555 272.218658 105.069443 734.054688 106.040657 108.603455 107.059669 92.972664 108.080742 643.794373 109.063957 796.094666 118.065636 758.940186 120.951225 33.602604 121.064537 6973.931152 121.078041 170.124924 121.088333 81.2603 123.055283 3719.335938 123.091843 1003.182495 134.058929 249.300232 135.055664 242.191757 135.068405 87.890244 135.091446 1407.275146 136.06311 6674.016113 136.074432 146.643814 136.080521 78.479393 137.058548 367.617035 137.070618 459.532776 137.083694 2347.706543 137.107498 601.064697 148.075165 269.533203 149.070618 1034.706421 149.083969 102.150543 150.091614 194.191757 151.086166 1642.355835 151.102417 98.465515 152.093948 4006.941895 163.086594 2990.606934 164.057602 595.080017 165.102386 5881.503418 165.24913 37.246422 177.065903 561.628235 177.10408 50.492847 179.085739 162.725815 179.092041 89.123215 191.08313 81.122787 192.089813 3187.179932 196.084976 172.507584 196.099121 94.876358 199.053207 223.56012 211.112411 866.817749 213.102631 680.999573 225.139999 267.356171 226.144196 103.383942 227.155396 322.437317 239.047943 319.910736 241.097885 187.921967 241.134918 605.309326 242.141083 1634.42627 255.149399 3943.401855 271.142914 862.870544 283.144012 3189.805176 329.173431 240.20343 347.105682 3903.053467 END IONS BEGIN IONS TITLE=CCMSLIB00016269275 PEPMASS=506.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162955 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1 INCHI=InChI=1S/C25H29N3O5S/c1-3-8-21-13-14-23(27-34(31,32)18-19-9-5-4-6-10-19)25(30)28(21)17-24(29)26-16-20-11-7-12-22(15-20)33-2/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29) INCHIAUX=UYQWOBJMKIHGFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269275 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269275 SCANS=5383 123.043152 63.395908 144.054596 104.225319 158.057571 68.122055 173.068054 961.99762 174.077133 276.821442 186.051346 217.907547 187.084412 3966.130371 187.098572 35.512093 201.076279 375.562744 230.091537 37.282024 263.163422 61.495235 264.12323 223.136841 293.147736 180.091309 322.116791 96.515633 322.151367 70.482986 350.147095 85.051125 351.155182 2992.353516 352.168915 82.557594 442.205048 122.440704 506.172333 285.869629 507.330658 37.357407 END IONS BEGIN IONS TITLE=CCMSLIB00016269276 PEPMASS=363.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL11512417 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(C2CC2c2ccccc2C)oc2c(cc(C(=O)O)cc2)c1=O INCHI=InChI=1S/C23H22O4/c1-3-6-16-21(24)19-11-14(23(25)26)9-10-20(19)27-22(16)18-12-17(18)15-8-5-4-7-13(15)2/h4-5,7-11,17-18H,3,6,12H2,1-2H3,(H,25,26) INCHIAUX=LXXHFCPXKHFGLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269276 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269276 SCANS=5384 43.054543 145.597549 53.039043 350.448853 55.018841 184.178726 65.03817 789.313782 68.997482 143.583908 69.034225 155.28923 77.03849 2133.987793 79.054443 3112.635742 81.033623 513.102295 81.069031 254.137802 91.054176 8113.313477 92.024979 267.431122 93.069679 491.445801 95.086601 94.852661 102.046211 122.184174 103.054352 2135.051514 105.033569 287.51239 105.044281 98.10778 105.069664 14919.37793 105.080673 149.577072 107.012032 149.381989 107.049011 553.669861 109.028709 1157.920288 115.054459 3688.513916 117.070213 4101.524414 119.050659 420.054565 119.061974 107.079124 119.085098 1982.684082 121.027496 719.53479 127.05526 811.195068 128.062119 2789.854736 129.069962 3247.870361 131.048767 819.421631 131.085495 3411.893311 133.063828 104.725784 134.034088 152.433838 137.024475 798.45636 139.055542 135.031372 141.06897 938.647278 143.08461 925.623474 144.058411 148.492493 145.065125 1044.489746 147.045853 138.271484 147.081757 128.360168 149.021729 232.828506 149.035233 60.155525 151.039459 1092.632446 153.070602 457.557343 155.049454 318.845856 155.060471 184.420197 155.086151 842.437805 157.064728 514.544312 157.102402 314.547058 165.018219 7397.873047 165.030838 118.462486 167.085266 240.559692 169.065674 28.034107 169.102814 246.326065 171.044601 190.802185 173.021713 81.733971 173.057861 262.519775 175.040131 914.953796 177.019135 367.000214 182.073318 87.331512 185.059036 728.747131 187.075806 99.889496 189.055878 454.133698 189.092773 135.266022 191.035126 361.824951 196.091537 111.0 197.059875 259.105042 201.055344 494.961823 203.033508 714.083252 203.040344 58.731243 204.040604 786.718445 211.040497 115.733971 213.056534 156.455658 215.03392 458.968628 215.086716 119.413368 217.050888 105.263298 217.087357 110.397003 218.055984 171.091415 225.090576 168.691681 227.070923 119.23465 228.042313 101.597542 229.049408 4937.710938 231.066254 747.75647 233.081467 2419.576904 233.094498 101.886765 241.050842 740.268555 241.101105 137.081848 242.103653 132.257843 243.066315 1014.805786 243.100479 137.079132 245.080688 327.411316 253.087082 198.731247 255.067795 115.418823 257.080292 1125.327759 259.096619 3597.306641 261.090973 187.739426 271.097015 3907.235352 289.089081 157.184174 291.067261 128.718964 292.073914 260.915405 302.0896 193.444748 303.10144 362.615479 305.080505 295.776276 315.101074 89.034103 319.09726 258.88266 320.106659 258.31134 321.110382 1419.238525 333.112915 261.064117 335.127472 65.484314 345.145264 273.67804 348.136719 510.291046 363.118469 94.025925 363.159058 30282.066406 363.181274 161.431107 364.514313 42.70805 END IONS BEGIN IONS TITLE=CCMSLIB00016269277 PEPMASS=505.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fonadelpar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1OCC(=O)O)onc2CCc1c(C(C)C)nc(-c2ccc(C(F)(F)F)cc2)s1 INCHI=InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32) INCHIAUX=WWKYLBGQYALEDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269277 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269277 SCANS=5385 41.038696 94.086143 55.05537 145.525299 58.9953 551.245789 65.037987 100.870483 67.053452 314.281921 69.070351 267.388397 70.995445 155.468063 73.010246 283.708313 77.038757 533.640381 79.053879 2911.998047 85.010994 999.628296 85.016563 117.143974 87.025879 1141.167847 93.068283 326.785522 97.009979 203.669281 98.018532 251.756607 106.063713 116.604218 111.025795 553.167419 113.042145 3941.465576 114.27018 11.0 123.042717 138.83493 162.054474 1106.272949 172.037689 220.543015 173.019424 99.381325 175.064301 220.813248 175.076187 76.366867 188.072922 168.129517 188.997757 2007.817383 194.087036 63.683731 208.061218 615.465393 220.059219 152.676498 221.068008 594.681458 226.08429 186.885529 232.043015 79.316269 233.051498 162.804825 234.076218 388.92984 241.111099 259.22348 242.006485 95.755424 242.024963 563.618103 246.058228 346.260223 247.083298 171.95723 251.091888 98.518074 256.041718 475.152222 257.048309 4138.76123 270.056641 1207.913452 271.063446 4734.557129 275.098022 183.445786 282.057068 693.866577 284.071228 16463.748047 284.090424 193.662643 285.337006 50.777107 286.067505 440.378967 290.1409 255.381927 292.064667 484.765625 294.057526 52.683136 298.087708 1804.909302 299.094513 4831.041504 300.122681 1184.552856 325.097473 367.914459 334.11142 1215.991577 405.086853 181.158432 418.081635 79.3741 429.099884 163.631088 431.106445 306.55722 446.126648 3062.48877 463.091766 1897.800903 505.042542 29.582533 505.057983 81.740967 505.096619 105.773361 505.140808 23086.605469 505.168884 184.724716 505.229279 51.165066 507.170929 81.870483 END IONS BEGIN IONS TITLE=CCMSLIB00016269278 PEPMASS=264.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nortriptyline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC=C1c2ccccc2CCc2ccccc12 INCHI=InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 INCHIAUX=PHVGLTMQBUFIQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269278 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269278 SCANS=5386 44.049412 93.960358 50.08894 13.423027 51.023018 59.628769 55.041126 27.809366 65.038567 807.077271 70.065353 1006.3927 70.073685 29.711948 77.038239 1281.205322 79.054321 1376.392334 91.036324 14.98534 91.054092 8459.069336 91.066185 59.416069 103.047997 34.149849 103.054153 834.918091 103.071945 35.396965 104.062897 48.916183 105.069908 4210.210449 105.080627 59.832298 115.054123 2425.01416 115.067238 52.615978 115.10936 10.212445 116.062462 40.707539 117.069664 4387.405273 117.077011 84.741463 118.083389 39.123547 126.044434 61.245152 127.055038 479.653839 129.069824 1554.490234 129.082886 42.714523 131.086166 79.308182 140.061142 46.948669 141.069809 591.464966 152.062836 66.870689 153.069214 300.921875 155.0616 104.710785 155.085129 853.283875 165.06958 174.319794 167.084793 34.286098 178.077423 1367.971436 189.070343 148.078354 190.076492 340.210876 190.946411 20.613249 191.085693 2678.991455 191.106323 17.308767 192.096588 214.399216 202.07872 201.475479 203.076599 24.883347 203.085495 922.298462 205.101196 1263.200806 205.113937 33.238033 215.089813 34.549355 216.093903 185.460892 217.102539 377.026062 218.108719 1688.854492 218.119965 129.971725 231.11618 135.718613 233.132614 1274.032227 234.144836 42.554287 264.171448 81.855843 END IONS BEGIN IONS TITLE=CCMSLIB00016269279 PEPMASS=289.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Phenglutarimide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCC1(c2ccccc2)CCC(=O)NC1=O INCHI=InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21) INCHIAUX=BFMBKRQFMIILCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269279 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269279 SCANS=5387 40.070393 46.123886 44.013332 737.80011 44.049469 102.011635 53.039307 219.029434 55.018066 10886.602539 55.026592 191.048599 65.04863 112.494179 67.053596 531.347412 70.028793 253.581116 74.096436 2385.518311 77.039871 398.251892 79.054276 143.135529 82.029121 356.029419 84.044167 149.37645 86.096901 138.458588 91.054337 9430.969727 95.048958 292.170441 98.059113 340.145782 103.053589 1276.58728 105.033592 2219.262207 105.070038 1812.850586 106.065468 854.518188 110.059433 454.287231 115.053993 5637.352051 115.061066 216.293411 116.049805 688.703125 117.010155 62.399727 117.058456 170.113876 117.069893 24015.421875 117.08139 223.346344 118.042282 688.981262 118.086159 172.975876 127.054535 658.799011 128.061752 4195.385742 128.074005 120.64682 129.069397 5318.225098 129.083786 155.341553 130.068298 106.676247 131.050049 756.887085 131.085495 10666.317383 132.080719 4136.758301 133.065414 175.687881 138.054886 598.335388 141.070908 329.045166 142.064514 1693.803589 143.049133 2264.216309 143.085358 4693.733887 144.081055 903.790527 145.065063 3441.457031 145.10112 3361.425781 146.058197 88.787819 153.068924 792.568787 154.065842 103.682411 155.060867 419.846008 155.072144 135.141006 155.085281 987.38739 157.064743 299.147858 158.095963 426.111572 160.075729 19016.154297 160.985413 39.594112 161.049789 65.182068 161.094635 166.206711 161.538864 11.594113 168.081055 124.518135 170.058441 520.285461 170.097153 715.380676 171.044754 130.123886 171.080673 4382.955078 173.095901 1612.133301 181.063919 181.970566 186.092697 792.16095 188.071045 16515.111328 188.093613 51.870636 188.106705 900.612671 198.091141 1364.608887 199.075287 538.562622 216.102341 76142.421875 216.121094 667.702942 216.537048 51.631302 216.928024 50.376453 217.085342 28.841204 217.092285 97.852844 218.859299 18.723476 289.191162 1656.712402 290.38327 40.22382 END IONS BEGIN IONS TITLE=CCMSLIB00016269280 PEPMASS=338.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pafenolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1 INCHI=InChI=1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23) INCHIAUX=PKWZWSXSCKVUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269280 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269280 SCANS=5388 20.674707 123.0 24.936251 146.0 28.675335 128.0 29.801399 128.0 33.542168 143.0 37.007462 158.0 39.023514 861.0 40.232582 129.0 40.364189 130.0 41.039547 1236.591675 41.049599 130.0 42.034374 307.0 42.946728 136.0 43.018028 1255.665894 43.054596 4860.0 43.05899 132.0 44.014072 165.0 44.049053 687.0 45.033092 133.0 45.33609 142.0 47.762989 145.0 55.018162 246.0 55.982483 139.0 56.049515 34916.0 56.058502 277.0 57.033474 734.237488 58.065125 7093.0 59.070679 160.967834 60.045147 233.0 60.080948 7230.0 69.027443 123.0 69.206322 157.0 70.065872 296.0 71.078079 145.0 71.774948 169.0 72.044334 608.0 72.080963 18017.0 72.453819 140.0 73.97641 152.807999 74.060143 50045.0 74.069893 693.5 75.056953 144.0 77.038818 3875.453125 79.053711 2112.0 80.049194 548.0 82.282219 123.0 84.080254 1618.0 84.482178 146.0 86.09626 194.0 86.778458 123.0 87.055061 350.0 90.93692 131.0 90.979271 150.0 91.053963 10413.0 91.064468 374.547363 93.069725 5828.828613 97.804688 132.0 98.096504 11616.0 100.112 2195.078125 103.053963 7533.0 103.096436 134.0 103.607666 130.0 105.069977 8496.513672 105.080154 123.0 107.049217 710.0 107.055145 191.0 107.086029 311.0 115.054573 1450.078369 116.106873 61360.0 116.119904 548.0 117.056946 678.0 117.070251 1893.268555 117.119232 123.0 118.065109 2769.0 119.049141 569.0 119.08564 1324.142578 120.08036 2057.0 121.054298 183.0 121.06469 43510.0 122.097633 154.0 128.047699 166.0 128.061691 432.0 129.069305 1573.0 130.065308 158.0 131.049225 1568.0 131.060394 416.0 131.086136 4342.0 132.079559 291.0 133.064758 8248.557617 135.080246 245.0 136.177185 124.0 138.091812 221.0 141.070007 1453.372559 144.05687 1999.076904 145.088333 135.0 146.060562 500.0 147.080307 5641.403809 148.075745 2166.248535 149.060822 198.0 149.099854 122.0 150.091324 1267.0 151.075714 166.0 157.065384 175.0 158.097626 212.0 159.080566 17038.697266 160.089798 263.671021 161.096649 161.0 163.11293 612.0 164.071259 380.0 164.105728 255.0 174.064957 544.0 174.071152 329.0 174.089279 291.0 175.101944 184.0 176.070602 3373.888428 176.107788 3329.984863 177.091446 2915.617188 189.600128 128.0 190.085464 992.0 193.307541 147.0 194.116806 4866.591309 200.068451 223.0 200.144791 191.0 202.087021 8468.0 202.096954 265.0 211.144348 1039.0 218.154968 2974.022705 219.105713 187.00174 219.114273 1164.798218 220.095062 123.0 223.141922 363.0 235.179932 459.0 236.165436 338.0 237.123795 9691.0 237.143188 178.0 249.165863 232.0 253.191467 24328.0 254.18515 468.0 261.160126 2976.473877 261.169464 174.526031 262.170258 142.983109 262.680054 129.0 279.170502 49491.0 279.190765 287.0 296.195953 591.871216 320.231354 332.0 338.234833 495.839844 338.244507 8768.8125 502.081055 149.0 1292.389526 178.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269281 PEPMASS=271.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-2A2XC2CE1G [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C#CCON=C2CN3CCC2C3)c1 INCHI=InChI=1S/C16H18N2O2/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18/h2,4,6,10,14H,7-9,11-12H2,1H3 INCHIAUX=FXBXWJPMXQHOGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269281 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269281 SCANS=5389 43.042503 104.0 55.054478 28.0 57.056969 90.0 68.057426 94.0 69.044403 103.0 69.985924 11.0 70.064781 72.0 78.047035 67.0 80.035385 180.0 83.071945 95.0 91.935638 11.0 94.063644 111.0 102.045021 187.0 102.049782 91.0 104.049088 101.0 109.075844 304.0 110.597336 20.0 115.054245 186.0 145.06424 313.0 146.229446 29.0 146.851151 11.0 224.899216 35.0 226.111511 69.0 384.635712 11.0 408.643219 11.0 413.10025 11.0 429.710236 11.0 448.175812 11.0 675.659363 11.0 685.262634 11.0 917.976379 11.0 1043.188599 11.0 1086.607666 20.0 1175.950806 11.0 1254.76416 11.0 1284.423706 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269282 PEPMASS=587.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-372662 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1 INCHI=InChI=1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3 INCHIAUX=SKWSXDUHUVMPBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269282 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269282 SCANS=5390 42.033913 72.35405 55.054409 148.998688 56.049725 90.302437 67.054718 191.99028 77.038834 171.426193 81.03257 84.733383 82.065231 641.745972 84.080978 3049.816895 84.088547 158.254333 93.033279 137.662506 93.057343 129.344559 94.065033 648.097595 95.050049 108.575897 104.049088 52.957439 105.057808 456.970337 107.074287 213.664246 108.080444 117.483917 110.060478 137.479446 118.063515 126.227554 119.059593 135.515381 120.081116 91.165497 121.999641 31.328999 122.038559 28.122692 122.04847 150.596939 122.060242 56740.417969 122.073532 982.839661 122.379601 66.483765 122.38839 36.908943 122.82235 17.606239 122.897957 23.785261 122.922791 16.729338 123.486061 29.808884 124.075333 1030.670898 126.080742 188.502747 131.059402 554.067139 131.075958 41.229446 132.081741 212.846146 133.076752 988.29834 134.061325 111.599144 136.075989 1466.549805 138.090851 1110.620728 145.066299 88.682266 145.076843 230.071442 145.087112 420.134216 145.094849 51.72575 146.081619 264.021149 147.091293 3369.074219 147.101776 31.388952 151.03894 3001.452637 151.05835 57.734814 151.088211 85.028481 159.092514 45.915985 161.108459 67.865425 163.085587 313.062988 164.090271 79.280052 173.106354 477.735321 187.123352 1208.477539 188.147476 19.816099 188.217224 11.681136 205.016251 17.243643 205.084335 15.300427 205.133759 81580.664062 205.151199 816.10968 205.30397 20.023935 205.549332 41.868141 205.558502 16.729338 205.824799 33.02092 205.84465 18.934502 205.884125 30.900942 206.082382 14.022929 206.127975 328.690674 206.175247 11.24034 206.269562 26.11701 206.735458 23.277939 206.91423 12.519369 206.997498 26.431765 207.077606 18.594259 207.241623 19.444864 232.096649 667.954285 234.114746 342.058136 259.107849 119.419754 271.146179 140.677902 311.177032 74.829048 354.910858 63.039993 355.100555 39.985985 355.165131 9723.305664 355.18689 52.648075 465.215546 114.607216 587.288147 936.350464 588.319824 68.561829 END IONS BEGIN IONS TITLE=CCMSLIB00016269283 PEPMASS=609.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=L-372662 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1 INCHI=InChI=1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3 INCHIAUX=SKWSXDUHUVMPBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269283 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269283 SCANS=5391 227.115311 110.899864 405.141846 350.327179 442.2099 202.27356 486.183228 93.854103 486.200958 671.434631 565.279602 2566.929443 609.269104 5845.626953 609.294556 162.917084 END IONS BEGIN IONS TITLE=CCMSLIB00016269284 PEPMASS=297.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eslicarbazepine acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21 INCHI=InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21) INCHIAUX=QIALRBLEEWJACW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269284 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269284 SCANS=5392 43.017899 217.803726 91.054085 470.576813 117.057899 28.450096 152.061691 577.200317 165.070267 1638.844849 166.065933 312.717865 177.072998 126.491371 179.072678 1908.711426 191.074982 934.656372 192.080765 9087.916992 193.117081 72.596481 194.081329 82.917763 194.096436 33954.175781 194.896667 11.744051 195.211731 15.618009 220.076416 491.652283 237.101379 1984.075317 END IONS BEGIN IONS TITLE=CCMSLIB00016269286 PEPMASS=426.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=958457-44-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cl)c(=O)c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)c(CO)[nH]1 INCHI=InChI=1S/C20H15ClF3NO4/c1-11-18(21)19(27)17(16(10-26)25-11)12-2-4-13(5-3-12)28-14-6-8-15(9-7-14)29-20(22,23)24/h2-9,26H,10H2,1H3,(H,25,27) INCHIAUX=QGQFNQWZHHSZIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269286 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269286 SCANS=5394 68.994637 329.836517 83.029503 213.732986 128.05072 267.966003 128.063339 62.33683 129.07077 78.794655 140.062851 126.658066 141.070786 127.483131 149.016052 67.847755 149.022217 419.789185 154.063461 77.384521 162.022278 63.27758 167.074097 460.66922 168.081421 1870.096436 177.015152 609.138428 183.069473 152.979263 195.0681 67.52816 196.075134 6193.387695 196.090286 94.63472 196.815842 11.453011 202.042236 467.133575 204.038254 65.561928 216.0224 139.111465 218.036606 100.186058 230.035385 138.264114 231.024246 51.656845 231.044693 48793.851562 231.063217 453.475494 231.485214 13.157831 232.032181 31.671585 232.196426 13.568138 232.597702 32.378441 246.031418 1022.66803 246.040375 173.160416 322.060638 111.029305 373.091156 532.996338 408.061005 1450.069214 426.072632 2004.422241 428.08847 65.805931 END IONS BEGIN IONS TITLE=CCMSLIB00016269287 PEPMASS=323.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLYHEXAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCCCC1)NS(=O)(=O)c1cc2c(cc1)CCC2 INCHI=InChI=1S/C16H22N2O3S/c19-16(17-14-7-2-1-3-8-14)18-22(20,21)15-10-9-12-5-4-6-13(12)11-15/h9-11,14H,1-8H2,(H2,17,18,19) INCHIAUX=NFRPNQDSKJJQGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269287 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269287 SCANS=5395 41.038239 121.3116 55.054474 4050.932129 79.980843 192.124969 83.085548 3933.891602 91.05423 7913.246582 100.111259 938.959106 115.054077 14889.601562 117.069931 24999.3125 117.082596 188.054306 117.137924 63.821556 118.165672 18.06794 119.087296 254.411194 133.062164 61.603271 135.079895 3285.397217 145.076035 8692.055664 180.047958 182.042572 181.031509 7099.202148 198.058655 859.856262 241.064224 89.6884 END IONS BEGIN IONS TITLE=CCMSLIB00016269288 PEPMASS=406.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=imidapril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26) INCHIAUX=KLZWOWYOHUKJIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269288 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269288 SCANS=5396 44.048321 1583.367432 45.032131 740.676697 55.016853 3613.897705 56.048416 4613.54541 56.055138 109.778786 65.037506 169.13504 71.059471 62.751335 73.026169 38.749027 73.063934 823.131226 73.075089 115.648468 80.04882 52.274799 82.065712 261.115509 84.043648 299.426025 85.076324 83.928772 91.053581 13627.787109 91.062134 33.239166 91.069496 54.449425 95.059326 26.599615 97.049797 116.901047 99.05471 8779.214844 99.065277 104.516678 100.052528 31.943769 102.054504 2245.423584 105.069183 425.515411 111.055763 166.935959 113.071388 70.108406 115.053635 347.932465 117.069504 14419.984375 117.081505 190.030609 117.707153 21.701214 117.856758 13.143539 117.867607 29.524759 119.084938 32.078896 129.060867 17.864853 129.068466 137.698242 130.085999 4255.219727 130.094833 128.28009 131.082413 96.387436 134.09613 2301.425293 143.083603 112.293976 145.06076 9177.044922 145.072495 21.922094 146.056137 42.752983 153.066483 175.67984 154.099792 103.576897 157.060471 414.879486 158.080002 188.375229 160.111633 6440.262695 160.123016 84.116722 160.128006 45.911385 162.128174 38.119701 170.096313 67.960938 171.075821 43.974724 179.104874 46.419888 188.107376 917.503479 189.10582 79.602737 198.745331 12.709701 199.071304 6410.847168 199.084183 60.118694 200.063141 12.465706 206.118103 835.367615 206.154846 132.138962 234.148544 9427.78418 234.931442 11.599102 235.932892 14.309353 261.122894 694.891968 262.144073 227.004349 280.151459 58.840923 332.160431 4457.683105 333.786072 14.910804 406.194427 203.218872 END IONS BEGIN IONS TITLE=CCMSLIB00016269289 PEPMASS=343.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZK-95962 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1COC INCHI=InChI=1S/C19H22N2O4/c1-5-24-19(22)18-12(10-23-4)16-14(9-20-18)21-13-7-6-8-15(17(13)16)25-11(2)3/h6-9,11,21H,5,10H2,1-4H3 INCHIAUX=TXYZHYRYRRNVHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269289 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269289 SCANS=5397 43.016392 138.085922 43.027794 50.895008 59.010788 116.484985 115.053261 478.136505 127.053581 119.276314 129.069778 105.448387 130.040161 83.782372 130.064728 102.797539 133.052048 89.694717 140.050339 282.416565 141.068405 140.330643 142.065765 322.359009 144.044571 48.629837 145.062134 35.41581 146.062363 76.371506 154.064911 774.691223 155.059052 271.102631 155.073669 90.408035 155.087906 47.90707 157.075836 820.710693 166.062393 81.173454 167.060486 299.962799 167.071899 118.82769 168.080063 347.653687 169.038559 76.5709 169.076141 3697.064941 169.089584 307.794861 170.05928 721.082031 171.09166 279.186737 179.063522 30.090137 180.067474 101.708908 181.07605 599.316345 182.091156 152.618149 182.096359 165.490646 183.05426 65.657135 183.06781 113.588249 183.09169 329.015442 184.060181 303.991241 185.071671 2539.68042 185.096756 33.360146 193.076355 71.755989 195.055206 657.949219 195.092651 278.818329 196.06868 74.788727 196.075897 62.93288 197.071243 2367.171143 197.111481 80.360916 198.067963 104.059929 199.088135 248.970505 209.106277 779.733582 210.090576 548.511719 212.094299 511.816925 213.063583 497.574646 215.08577 46.09161 216.089142 59.249802 221.073608 59.24971 222.079453 383.370239 223.051559 504.355316 225.101212 269.560394 225.138718 554.574829 227.116547 94.212959 236.094894 48.548653 237.102036 8375.920898 237.122772 59.630829 239.044983 70.362831 239.085754 130.76767 240.049896 104.472237 241.049774 57.212963 241.060806 19864.755859 241.081924 118.032043 241.989075 21.772184 252.126465 47.506279 253.133194 3319.502686 255.076355 1825.77478 255.103516 131.034836 255.112488 1632.873779 265.097168 2199.659424 269.091827 1320.0625 269.12851 718.48291 283.107361 6258.925781 283.118652 77.29071 284.101593 212.639633 297.123657 3684.167725 311.137909 229.089584 END IONS BEGIN IONS TITLE=CCMSLIB00016269290 PEPMASS=513.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-903452 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1cc(F)c(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)cc1 INCHI=InChI=1S/C21H19Cl2FN4O4S/c1-33(30,31)15-2-3-18(17(24)8-15)28-12-16(23)19(9-20(28)29)32-14-4-6-27(7-5-14)21-25-10-13(22)11-26-21/h2-3,8-12,14H,4-7H2,1H3 INCHIAUX=OGIAVRWXUPYGGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269290 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269290 SCANS=5398 39.02129 141.413345 42.030914 113.830879 53.036987 122.491798 55.053085 4340.039551 55.061314 150.326202 56.048199 103.260216 65.037628 541.498779 67.053368 2236.289795 83.072128 65.131775 87.992889 118.881882 92.049438 626.950562 99.994301 103.934898 103.005653 156.524597 107.047775 305.403748 110.059799 107.803444 112.989334 1420.031006 114.986771 123.616714 115.004272 780.026794 115.370773 65.596886 117.005219 143.386978 119.062607 169.766998 129.001648 53.076218 130.016052 2892.394287 130.027878 111.051666 130.742569 26.987984 131.000061 650.058472 131.011078 95.375618 132.013855 124.666519 132.05658 189.270264 133.062729 188.971985 133.076447 307.251678 140.000854 2627.490479 141.009125 120.931343 141.020477 359.337006 141.954514 26.100039 141.974594 15.083122 141.998215 471.819153 142.006363 98.079895 142.016373 61742.65625 142.031296 627.705994 142.044052 14.918786 142.363083 20.218054 142.370575 12.883127 142.600143 21.937317 142.669617 26.365557 142.761902 12.664648 142.788452 16.293179 142.824448 14.891161 142.923141 26.810749 143.0439 36.759186 143.087357 12.465972 143.960938 60.373768 144.013199 7802.868164 144.026749 94.47039 144.067078 222.502625 144.073502 32.432716 152.014984 113.194283 153.021912 121.360405 154.01619 1024.848877 156.011932 65.292686 156.032211 219.874084 167.026215 297.299835 168.031937 29627.410156 168.0466 212.073303 169.027878 358.671509 169.052963 110.214569 169.252869 28.955542 169.51683 15.142165 169.68277 15.142165 170.029099 3930.053467 170.039246 55.810169 179.036865 527.352661 181.039764 715.09552 182.029343 89.908371 183.039383 101.366425 194.048813 672.886292 196.045029 103.373993 196.063461 51993.394531 196.073715 117.031204 196.08107 336.99826 196.210556 13.244784 196.786667 15.145217 196.860657 23.015985 197.760483 10.88765 198.06076 6848.351562 198.523499 21.044836 199.075577 29.641972 239.014175 905.219971 241.012375 119.662659 317.999237 7040.538574 319.996063 1138.2323 END IONS BEGIN IONS TITLE=CCMSLIB00016269291 PEPMASS=369.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cutamesine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1 INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3 INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269291 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269291 SCANS=5399 42.03273 653.272278 44.049053 101.843552 55.017044 189.447556 55.054081 37.993496 56.049137 165.248001 57.032124 242.373703 58.064468 660.513 65.037781 277.928009 70.064308 8927.00293 70.07267 259.280334 72.08004 234.682922 77.037926 1100.631714 79.053665 4398.062012 79.067009 23.311533 82.06443 217.791367 84.081139 193.6987 89.038239 160.403809 90.046295 194.01976 91.05368 4009.849365 91.068848 95.940628 93.032928 38.70858 93.068886 304.634796 94.04026 131.691925 95.047897 178.47731 97.075745 661.914856 98.083084 1743.27124 99.091103 413.917847 102.046768 91.899315 103.054153 2848.107422 105.032318 155.866669 105.04406 78.913094 105.069534 6919.219238 107.048927 1855.239136 107.084442 53.670643 109.065895 107.693848 110.034111 62.363537 110.066948 81.300652 111.091484 173.11615 112.098518 108.091805 113.107231 669.906067 115.053665 204.582779 117.069794 147.43959 118.041161 1823.431274 121.064201 3135.86084 121.074715 69.829353 122.067787 39.442314 123.08107 88.04879 131.048569 562.871399 131.0858 53.547024 133.025894 88.318283 133.064316 4209.914062 133.074539 237.619095 134.072296 4857.298828 135.043869 3868.55127 135.054321 108.661171 135.087585 55.607872 137.096054 235.401733 138.067001 28.699415 149.058884 538.191895 150.067444 14099.69043 150.077194 154.752747 151.085968 17.204687 160.088715 45.134411 160.11058 83.586304 162.125595 598.751587 164.080826 84.773201 165.076309 73.059853 165.090683 35878.109375 165.10054 81.942711 165.106308 100.295952 165.126144 18.69459 166.106781 116.96701 167.177292 18.891659 174.126419 377.447479 202.146713 119.015831 203.15448 118.561531 205.165771 48.023018 205.172287 122.617538 206.170334 43.01025 208.132553 230.333023 215.155014 124.352066 217.169586 12184.399414 217.187622 60.420444 218.181488 15.201201 248.155716 71.670837 252.172699 87.722252 367.236542 81.255455 367.241791 205.832596 369.253326 9656.417969 369.282318 59.847916 370.243408 69.207855 370.284149 37.448742 END IONS BEGIN IONS TITLE=CCMSLIB00016269292 PEPMASS=500.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TH-9402 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)c(Br)c-2oc2c1ccc(N)c2Br INCHI=InChI=1S/C21H14Br2N2O3/c1-27-21(26)11-5-3-2-4-10(11)16-12-6-8-14(24)17(22)19(12)28-20-13(16)7-9-15(25)18(20)23/h2-9,24H,25H2,1H3 INCHIAUX=QDBPSMVYZMGGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269292 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269292 SCANS=5400 80.947594 68.0 101.00457 108.0 256.816589 83.0 500.949341 233.375 502.884827 22.0 502.935547 189.22551 502.951019 197.759216 503.043335 53.0 504.922638 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269293 PEPMASS=393.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=betamethasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269293 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269293 SCANS=5401 41.037361 84.220581 43.01646 332.460571 55.016926 159.445084 55.053398 133.84787 57.031979 85.779007 67.052734 266.026672 69.032608 118.801231 69.068146 136.500549 71.047974 127.481636 77.038048 278.680969 79.055023 258.714966 81.032402 36.398907 81.069664 243.065781 83.047569 57.172665 91.04615 45.659969 91.053612 728.225525 91.06498 36.067764 93.06868 397.71524 95.048813 52.790573 95.08535 844.275879 97.063614 212.935425 103.055832 48.218456 105.069603 738.472534 107.084419 1030.696045 108.055389 74.699059 109.06472 169.438095 109.100281 761.853455 111.081329 86.004814 115.053543 171.205887 117.069641 169.574585 119.085083 596.593567 121.064636 1570.453125 121.100037 266.818939 123.079674 129.755829 123.118019 39.129799 127.053093 63.01973 128.061569 321.190399 128.067902 35.564003 131.085159 296.073181 132.057343 166.103622 133.064636 223.83049 133.101166 140.45784 135.080811 725.157471 135.117371 49.707516 137.097305 62.663891 143.084473 393.259155 144.057175 124.982033 145.06311 395.910156 145.101212 153.837219 147.081024 1788.016602 147.088425 110.595024 147.116089 52.657066 151.075012 109.119446 153.091995 71.118011 154.080292 42.694508 155.074188 66.102654 155.085052 159.237549 157.101608 71.954185 158.071075 113.59507 159.079819 601.41803 161.096069 168.676987 163.074448 35.343639 165.070114 113.593994 167.084381 56.885368 167.107391 94.492935 169.064423 73.276161 169.101151 66.032997 171.080643 910.882446 171.117981 157.044769 173.095764 571.584778 177.090408 90.507133 179.085709 169.320038 181.062256 44.079193 181.100845 110.320236 185.094589 285.115082 187.074936 100.063934 187.079056 89.258057 187.112167 92.032326 189.0914 47.069077 190.078598 46.021465 193.100555 58.352322 196.088013 127.847885 197.096313 354.91629 201.091827 66.588676 207.117828 45.930141 208.086151 37.619774 209.092804 141.78624 211.110931 399.164612 213.126389 217.862762 213.135696 53.569504 215.108292 99.036987 219.077576 51.913998 219.118088 84.861832 221.096466 114.244064 221.131393 44.683437 223.112259 255.800812 225.129944 81.564659 227.145737 52.543701 229.086151 55.711967 231.113907 52.64325 233.132324 102.252754 234.101486 95.196991 234.108139 39.324913 235.109756 147.614899 235.114578 67.457771 235.146576 105.438332 237.128235 444.532074 237.165176 42.884327 239.136154 83.933266 239.143829 453.658325 247.110168 68.741226 248.118042 176.840378 251.144791 82.677406 253.120911 95.05735 253.157669 94.656265 255.134415 49.342667 259.109589 55.14584 261.126862 155.252594 263.106171 35.287674 263.141846 344.909912 267.136475 97.360321 267.172974 35.585884 275.14325 86.854607 277.117126 102.285614 277.160248 198.544403 278.167084 161.355118 279.174896 767.580627 281.153564 42.853306 289.153442 44.500458 289.160706 216.993347 291.17511 192.549103 293.155701 114.197235 295.13208 66.304062 295.168274 152.95784 301.158783 71.442841 306.160828 74.928802 309.189575 43.542511 311.164276 98.37735 319.169006 90.105118 325.178589 38.966782 327.193787 55.064163 337.177979 49.170013 355.192322 107.992775 END IONS BEGIN IONS TITLE=CCMSLIB00016269294 PEPMASS=428.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC331 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCc1ccccc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H26FN3O4/c24-20-14-18(7-8-21(20)26-10-12-30-13-11-26)27-16-19(31-23(27)29)15-25-22(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,19H,6,9-13,15-16H2,(H,25,28) INCHIAUX=KLSWEPWXTWWTDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269294 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269294 SCANS=5402 56.048199 672.020752 91.053749 695.000549 105.069633 1158.671143 111.046936 63.694798 122.040596 16.792728 123.047279 61.032169 130.065125 74.882172 131.057663 21.968494 132.082108 35.685398 133.064056 35.45821 135.046204 111.37027 136.041122 22.418209 143.06105 26.430017 148.056183 378.491516 149.054718 50.628841 150.071716 70.946884 151.066071 187.550705 162.071777 148.783661 169.07547 121.615341 174.058014 65.131531 174.092819 95.139503 177.081512 83.099686 179.096176 38.565289 181.073608 42.040592 181.090454 113.11425 189.084381 127.176773 190.083145 28.81164 195.091766 333.219482 203.118256 12.557623 209.10675 322.761017 209.111816 20.925501 215.119919 88.458862 223.123016 101.536278 235.12323 487.567932 235.130447 116.931503 238.101273 29.68828 241.095657 34.8283 241.100967 65.129387 250.099609 35.814972 252.116989 62.842995 252.152054 18.081518 278.131317 30.873306 296.1315 82.660721 296.140747 1000.935974 297.125793 39.438354 311.155792 59.85466 339.175964 34.508289 385.213348 27.886801 428.185272 17.523729 428.198547 976.318542 428.203186 22.802574 429.205597 82.451263 END IONS BEGIN IONS TITLE=CCMSLIB00016269296 PEPMASS=455.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=445295-04-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O INCHI=InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29) INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269296 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269296 SCANS=5404 55.018208 18.703779 77.038574 27.800869 125.032799 12.052643 125.039642 5742.324219 125.049942 11.705553 125.05397 81.946426 125.063187 15.776008 128.070831 11.872335 156.045685 59.519707 184.035187 12.952958 184.040146 92.779785 197.060745 956.07782 212.027725 33.92794 212.034821 14.944669 242.036133 11.786538 242.045303 740.435852 243.057068 21.054399 259.072754 63.324486 271.071259 27.259449 455.218323 13.798907 END IONS BEGIN IONS TITLE=CCMSLIB00016269297 PEPMASS=477.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=445295-04-5 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O INCHI=InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29) INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269297 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269297 SCANS=5405 80.947968 43.598488 101.00296 48.555138 281.054993 26.082632 405.087708 40.712265 477.109161 75.133873 END IONS BEGIN IONS TITLE=CCMSLIB00016269298 PEPMASS=491.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apyramide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(C)=O)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-23(15-26(32)35-21-10-8-20(9-11-21)29-17(2)31)24-14-22(34-3)12-13-25(24)30(16)27(33)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,31) INCHIAUX=KWUFTKVMXUYTBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269298 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269298 SCANS=5406 75.021423 160.456955 86.997871 81.848457 93.032776 284.767883 110.999184 4877.83252 112.995987 599.70166 129.009262 1041.470581 131.006699 75.185432 134.060028 218.784912 138.970535 45.729477 138.982101 105.12204 138.994431 40494.277344 139.006882 1437.954956 139.022095 27.299911 139.725616 23.983341 139.762756 25.57151 139.817596 26.848549 139.836243 18.424423 140.044861 23.462971 140.991409 4538.055664 174.091507 556.606506 200.072113 82.169617 312.079193 1003.546387 312.098602 122.700729 314.069916 110.304504 489.348419 76.244003 490.326263 93.409431 490.341827 119.157097 END IONS BEGIN IONS TITLE=CCMSLIB00016269299 PEPMASS=294.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ondansetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C INCHI=InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269299 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269299 SCANS=5407 42.034031 309.872101 53.039139 76.684258 56.049332 122.469467 83.059029 172.227356 102.04673 93.023125 115.056244 295.847443 116.057648 38.594646 117.055794 74.262146 128.048172 119.688614 128.061111 363.800568 130.066223 39.131157 142.064575 141.109116 143.072693 1885.777588 143.085495 176.115677 154.065628 218.623886 156.042938 54.769234 157.08754 34.30122 167.071747 433.031036 168.080399 724.460449 170.096405 7715.156738 171.067429 450.261383 171.820709 15.367548 181.087646 80.050758 182.096832 636.658875 184.075821 145.202209 184.111725 5623.153809 184.121597 85.137825 185.341537 13.047976 212.106964 1585.614746 294.15918 1200.327759 END IONS BEGIN IONS TITLE=CCMSLIB00016269300 PEPMASS=541.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-5596 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1 INCHI=InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34) INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269300 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269300 SCANS=5408 53.038509 295.717957 54.033421 260.396057 77.038292 70.2976 79.053764 70.1007 91.05397 261.835785 95.049583 68.268394 105.072739 74.073135 107.047417 50.776684 108.055649 88.925827 108.081078 60.986996 108.687218 74.884872 109.018471 76.832138 109.03933 28234.089844 109.052368 271.134857 109.727104 21.871647 110.034515 66.624466 117.057487 77.773392 118.064674 281.620514 119.048347 178.878693 125.015251 128.434113 127.011391 64.680321 127.049889 602.338867 133.065201 80.252769 136.075592 469.499176 138.010483 241.189468 140.049225 64.226906 149.016266 137.893921 151.033188 51.557873 158.975922 318.075836 160.97258 60.801125 171.971848 423.597931 173.968567 274.503479 179.086304 120.139175 181.099014 53.490051 206.060303 73.571648 210.100418 100.122444 215.059738 107.107498 217.093048 106.923889 243.056381 57.531841 252.056351 88.349525 253.039383 68.286186 280.966492 53.06752 307.977875 360.603973 309.977081 163.526825 313.065369 45.950668 336.048767 127.672241 346.099091 77.23365 361.988281 575.697937 362.007019 47.452465 362.02124 54.890694 363.053955 57.886654 363.986328 318.480743 366.027405 66.791626 366.046417 125.578667 373.993561 62.13258 377.001312 15241.019531 377.022675 185.787338 378.829773 54.779934 378.997864 15825.777344 379.981903 190.050812 380.062195 71.012329 380.692047 21.1756 381.062927 35.189713 381.973022 56.675835 381.993652 128.344849 382.998505 78.034698 386.997528 92.312798 388.038971 136.649292 389.04425 91.626526 390.039978 334.11087 398.024628 226.849045 399.015106 39.973663 400.005157 144.473953 400.030121 242.602188 401.009125 454.848206 402.003967 170.641861 416.036987 23223.142578 416.061523 157.834412 417.215454 34.364422 417.61319 22.912964 418.006378 43.912685 418.034088 24437.662109 418.057129 180.405838 418.356476 10.647438 418.648865 10.770414 419.988129 21.012222 420.698914 20.7644 420.726318 22.956791 485.032867 1842.557251 485.057526 91.984528 486.049347 108.213844 487.031525 2435.13501 END IONS BEGIN IONS TITLE=CCMSLIB00016269301 PEPMASS=681.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM158 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1csc(COc2cccc(C(=O)Nc3c(OCc4n[nH]nn4)ccc(CCCS(=O)(=O)c4ccc(Cl)cc4)c3)c2)n1 INCHI=InChI=1S/C32H33ClN6O5S2/c1-32(2,3)28-20-45-30(35-28)19-43-24-8-4-7-22(17-24)31(40)34-26-16-21(9-14-27(26)44-18-29-36-38-39-37-29)6-5-15-46(41,42)25-12-10-23(33)11-13-25/h4,7-14,16-17,20H,5-6,15,18-19H2,1-3H3,(H,34,40)(H,36,37,38,39) INCHIAUX=ZEZUDOUQZAREDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269301 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269301 SCANS=5409 43.018257 90.03627 57.07016 568.545288 58.994186 120.848656 77.038185 275.480713 79.0541 107.471321 81.070679 314.985718 83.08625 95.155327 84.080467 485.973358 93.032898 518.672913 93.069489 640.4198 95.086067 191.120895 97.011093 85.265259 99.026619 975.866394 101.042397 130.078186 103.052582 128.03096 105.033073 1131.658691 105.04261 108.632515 108.080177 1060.091431 110.098351 78.046577 111.04538 100.637512 112.020645 84.132858 113.041588 3178.74707 114.049896 864.182312 119.048874 136.709229 120.080727 136.585358 121.028091 6826.93457 121.039551 327.950775 121.088463 452.147034 123.04142 122.509964 127.056648 898.897461 131.048798 1007.48175 133.066681 161.92421 134.066086 85.059967 135.025574 266.183655 135.043594 73.071312 137.041443 203.432434 138.036911 76.573708 139.045227 459.023254 140.048218 158.790771 140.053787 350.0242 142.066147 167.197449 145.064972 123.053528 147.06395 73.425323 148.075363 501.368744 149.005493 110.965309 154.041977 85.858841 154.068481 61604.746094 154.08252 1247.153442 155.086426 94.934967 155.094498 130.467667 156.064697 2887.250732 158.060577 430.769104 159.054947 86.586075 159.060898 89.379845 162.036224 207.536957 162.054001 227.539688 162.091995 139.038681 163.021378 2594.070557 165.002258 133.271133 165.015305 97.278046 168.048157 985.520081 169.079605 198.590103 170.063339 166.451157 176.056076 85.568237 180.083801 88.445786 181.080917 113.17395 186.058258 496.37085 187.086472 303.196106 188.999603 548.334351 190.032318 570.674561 191.015701 7848.085938 192.084976 271.218201 198.089706 124.978447 199.09433 74.1968 202.068939 103.788292 203.07663 183.309265 208.090485 235.328705 213.112976 80.646873 214.12265 74.396309 218.026947 3148.766846 218.099701 2685.347412 220.022202 160.644211 230.065887 149.720566 231.069778 186.702881 246.094879 5024.307129 248.093201 208.183868 259.063599 149.28479 274.039215 116.479637 274.072571 97.272026 274.090118 93266.109375 274.109375 1952.97876 274.580841 135.787109 275.075226 150.365524 276.084442 3887.440186 288.116547 693.900024 291.117157 383.255066 292.101044 1028.715576 303.153107 82.672653 329.109009 147.390579 329.118835 505.856781 330.124573 758.932983 336.047729 192.560471 338.059998 139.64534 363.056427 773.195862 365.053864 301.430542 365.070374 192.196259 428.070068 95.58065 480.106781 155.163528 483.084076 141.210129 489.108734 87.146278 516.119019 149.003906 521.108887 99.687325 580.080078 104.228546 581.130432 733.740051 585.124512 80.299614 599.143616 2258.586182 600.142944 162.534378 601.142639 1049.808228 611.143555 658.754272 613.136414 255.218124 635.155701 1306.831787 636.142395 146.659332 638.139954 120.687492 653.161987 299.810913 653.167236 203.783417 654.162964 280.262024 655.16333 441.166443 681.169189 487.031738 683.171875 378.672913 684.160828 129.146362 END IONS BEGIN IONS TITLE=CCMSLIB00016269303 PEPMASS=475.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL37251 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 INCHI=InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33) INCHIAUX=APFKCRTWNKCURW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269303 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269303 SCANS=5411 42.036694 112.093338 102.033112 112.947487 109.037613 73.511185 114.032822 641.426941 115.054451 200.595566 116.048851 675.039734 119.060097 406.602081 120.058144 73.547768 129.02179 36.547043 129.044983 78.618271 141.044189 678.748718 141.071732 203.839935 142.051666 171.354675 143.060181 709.741516 152.061752 120.327736 155.060364 427.89328 157.076981 218.236725 166.059677 52.00325 166.065567 311.160614 169.039551 586.266113 169.06221 124.91581 181.065613 90.994652 182.060242 143.927307 182.072205 108.691658 184.087051 8537.786133 187.019943 149.704742 201.112335 199.969421 210.066467 12634.012695 210.080383 134.02301 214.031891 463.181854 215.074524 65.877182 227.093567 572.342224 230.028244 618.229065 232.042694 128.244812 258.021515 734.478271 267.094391 74.852852 322.071716 81.310738 359.127258 172.100418 377.139862 824.461609 392.13147 187.118927 406.092896 103.633865 423.089203 155.955307 440.113129 174.317413 441.077728 145.809326 441.102448 26065.408203 441.125641 234.62442 442.310638 22.36982 442.480713 13.253079 443.099182 382.4104 443.173157 14.663215 444.505798 25.567087 458.127533 3332.853271 458.143829 47.741314 459.135468 715.805603 475.154999 9552.688477 477.146576 75.12986 END IONS BEGIN IONS TITLE=CCMSLIB00016269304 PEPMASS=465.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cevipabulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCCOc1cc(F)c(-c2c(NC(C)C(F)(F)F)n3ncnc3nc2Cl)c(F)c1 INCHI=InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3 INCHIAUX=ZUZPCOQWSYNWLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269304 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269304 SCANS=5412 44.049858 3946.095459 44.055164 205.831406 56.049614 304.076447 57.057751 1007.441528 70.065285 416.126068 70.076912 61.54208 72.080826 17044.119141 72.089111 104.522224 72.662163 21.483694 73.07711 40.722565 95.035133 637.087097 141.014709 264.182953 152.030609 44.401745 156.02536 348.900146 167.01825 283.866669 168.025955 713.414001 170.052612 28.845455 177.024353 88.897346 180.026123 53.763039 181.02652 55.039024 181.046585 137.591446 193.018433 136.023117 193.024689 52.531422 208.05658 131.77359 235.042114 406.438385 245.050186 163.824356 261.045776 1402.112671 275.07663 113.471123 287.084534 36.928322 298.026306 36.225075 301.077911 415.711334 318.053558 107.806137 332.114655 72.703339 333.12973 120.086395 342.076691 53.016544 358.053589 67.587715 358.07196 11962.014648 358.088196 208.350388 358.944824 42.636345 370.069244 47.702595 378.100464 63.791546 394.049194 1722.955688 395.046417 196.501678 396.04599 470.194824 398.102631 1263.97644 399.11026 107.208374 409.139557 1204.531738 429.145691 29474.589844 429.165497 166.159546 430.10379 54.63657 430.282074 40.364986 430.940765 12.600759 430.961365 10.274102 434.079895 144.2948 465.122711 2944.162354 466.112549 82.115433 467.098755 37.012993 END IONS BEGIN IONS TITLE=CCMSLIB00016269305 PEPMASS=380.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=crobenetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1 INCHI=InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3 INCHIAUX=VCCBCXVFGHTDQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269305 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269305 SCANS=5413 39.020649 277.488068 41.036465 222.912781 42.031803 548.079102 43.015469 106.97538 43.052238 235.704498 44.047234 1261.112427 44.051979 52.021149 55.052887 177.34346 56.047752 426.569305 56.867344 32.886303 57.067669 621.296143 58.06345 2068.327148 59.047733 36.255394 65.037346 1101.525635 65.044556 29.151007 69.068848 585.595703 70.063828 3136.389404 70.093185 18.283201 71.071922 42.242676 72.079597 1682.094727 72.085976 39.894234 77.039558 60.412643 82.063026 65.32328 83.08448 135.597122 84.079735 561.737915 86.059425 499.050476 86.09565 5431.467285 88.075035 142.067368 90.994781 32.978802 91.007744 43.325237 91.040413 19.148745 91.053268 43578.644531 91.060097 63.297516 91.064995 552.372253 91.12323 19.713831 91.137619 35.066906 91.330536 54.121723 91.337318 26.992893 98.095886 208.573502 99.099007 64.507248 102.090767 245.638962 105.069115 234.588776 107.048637 388.047424 107.085373 107.65554 110.096313 128.18631 112.112221 213.427017 115.0532 83.96859 117.070992 258.624634 119.085098 191.792374 120.088837 50.862968 121.064224 71.294853 126.126015 45.477016 127.054489 106.804077 129.07016 282.887726 131.049271 145.815735 131.085342 1039.12915 131.097168 66.58654 132.058685 59.262695 133.064743 507.05249 138.127548 34.425274 139.130814 32.984066 141.070404 447.026215 144.056305 477.485168 144.091995 60.770313 145.064453 1428.152466 145.071152 66.687851 145.100479 427.93399 147.080078 1140.804199 148.084747 35.080944 153.07019 37.427353 154.076996 41.062737 155.060593 18.677994 155.085358 75.050514 157.062881 110.624474 158.072861 492.122101 159.080109 3883.96167 159.089844 30.834005 159.116486 663.070312 159.128983 42.807823 160.089264 58.194942 161.095993 420.898468 166.122711 42.437115 169.077011 63.795902 169.101379 213.012009 171.081528 45.086727 172.087463 2217.412354 172.097717 100.148895 178.122879 396.646149 183.089035 25.334372 183.164932 32.80341 185.094925 32.341763 186.10379 68.671272 187.111557 4238.787109 187.12059 160.111816 187.130096 61.028614 188.10495 41.098366 192.13678 46.474735 200.119446 24.62595 201.128403 226.706818 213.127808 52.66222 215.142914 304.223602 244.169693 7421.848145 244.188202 33.051334 245.533737 25.818954 272.181946 69.627556 272.200928 14712.026367 272.219971 82.205551 273.193817 92.104645 273.216248 51.763447 273.225525 29.398508 288.182953 74.002785 288.196014 2856.071533 290.205231 62.060883 362.249023 27.326254 380.209595 34.579605 380.2258 32.440498 380.235901 109.021225 380.258453 34042.679688 380.281372 189.161026 380.821991 37.037647 381.283569 54.905968 381.747742 20.631779 381.900024 21.019066 382.126434 22.459198 382.284698 55.768726 382.313751 20.525745 END IONS BEGIN IONS TITLE=CCMSLIB00016269306 PEPMASS=613.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefpiramide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1 INCHI=InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40) INCHIAUX=PWAUCHMQEXVFJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269306 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269306 SCANS=5414 44.976036 57.553753 53.000072 49.735744 77.037651 106.560303 80.047989 293.504639 85.010323 337.942505 92.048477 491.37793 93.051201 74.972443 95.048264 1078.312988 95.056717 78.157387 97.008888 131.439697 98.004562 56.072693 98.432617 39.680805 100.021362 104.635941 100.961639 64.364655 106.038445 121.502144 107.048424 232.342728 107.059677 727.505005 108.043747 163.864029 108.067574 2002.931274 108.079224 37.91391 109.052269 88.659271 112.021561 1324.48584 112.038292 419.591156 113.027771 50.079193 114.017342 157.508087 114.038223 119.788284 115.031258 121.566193 116.982559 79.019241 121.704597 33.005646 121.933937 102.484749 121.978088 44.121799 122.005066 97.974159 122.020668 46.867699 122.030006 94.010971 122.035767 84.848236 122.042099 53.653069 122.060127 150658.21875 122.073502 3094.799805 122.380928 231.98848 122.387932 187.119629 122.47821 38.148636 122.727547 38.964512 122.888283 43.246742 123.012413 66.11792 123.258362 51.064384 124.020454 88.983696 124.063675 292.751862 125.027588 87.436272 126.00058 152.333023 126.037834 60.76923 132.046265 35.717838 133.028198 331.542145 134.03595 476.490845 134.059723 140.547897 135.044418 69.796577 135.054276 577.695312 136.039307 34319.117188 136.04985 223.296997 136.054245 125.816124 137.052856 120.431877 139.030869 98.277298 140.015717 100.697922 140.038208 97.614883 141.047943 3255.661621 143.044769 121.06591 146.060318 93.684166 152.016312 286.726471 153.020081 59.986553 153.065964 17050.607422 153.076126 102.523117 154.049774 4455.281738 156.011337 888.871094 158.06012 54.410744 161.071014 165.760574 177.064926 324.535919 190.05101 126.685043 196.055008 71.474014 205.062592 439.988312 218.069458 61.828571 234.020264 70.266106 245.074463 150.360199 246.07869 44.686256 247.060989 137.558594 257.005798 61.264938 257.073608 304.878113 257.09256 116026.71875 257.111877 1771.23999 257.480072 43.457993 257.558289 89.421776 257.568451 69.309723 258.068512 100.138901 258.27652 36.407394 258.323395 57.08102 258.463104 36.188267 258.488342 35.258289 258.530975 68.872841 258.825684 38.848408 259.716187 35.937908 273.072601 228.274643 285.087189 2836.753906 285.120453 49.569611 301.066315 55.784092 302.116547 53.017612 312.097382 35.855293 313.093292 46.793449 318.090729 46.220856 319.077332 427.935303 320.079285 193.779953 340.092499 359.925201 340.10321 52.490368 341.098083 101.824005 END IONS BEGIN IONS TITLE=CCMSLIB00016269307 PEPMASS=392.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6399439 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(C3=CCN(C(=O)CO)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C19H22FN3O5/c1-12(25)21-9-15-10-23(19(27)28-15)14-2-3-16(17(20)8-14)13-4-6-22(7-5-13)18(26)11-24/h2-4,8,15,24H,5-7,9-11H2,1H3,(H,21,25) INCHIAUX=SHAZGXQGMWOJSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269307 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269307 SCANS=5415 41.026741 58.951939 42.031582 691.059021 43.016327 152.125687 44.047169 311.595337 44.054035 35.190639 53.036964 341.878937 56.047882 7321.895996 56.056877 129.456146 57.043812 49.772297 60.043262 467.431641 67.04068 29.768984 71.048141 47.800896 72.042603 147.395432 74.056389 51.076683 82.063644 220.368713 88.038612 1966.034546 98.05938 262.728607 111.048569 155.194412 115.054276 100.268539 122.040497 210.710037 124.055038 811.58136 128.063736 55.164379 133.044724 79.387421 135.047668 170.462143 135.058701 128.642731 140.068344 45.710655 144.082977 63.698326 146.051743 119.029205 148.05545 1725.165771 148.069077 171.667145 150.070953 729.93811 156.043213 68.93132 156.081497 53.402153 159.059875 260.828094 160.067932 827.524231 160.07695 78.85762 161.063461 337.811951 162.072021 849.455444 163.083771 87.096825 165.072403 29.58954 167.073456 226.684479 167.086075 81.846573 170.100281 49.418133 172.055603 310.42688 172.070862 58.799381 174.071671 271.770782 176.086868 2528.69873 176.09671 47.466908 178.102692 68.374962 182.061905 99.456902 185.062881 62.15757 185.108215 100.567482 186.07135 316.391998 188.050568 50.966816 188.086227 1336.144409 190.065887 127.701485 190.103256 749.964783 191.092422 78.637306 194.095093 112.242889 195.092697 36.719913 197.079498 81.931152 198.069321 145.579437 199.076965 245.816086 199.082947 89.72718 200.089493 61.217075 202.068939 29.431208 202.102554 3609.045898 204.09639 65.921448 204.119659 15.064517 205.118042 112.67411 208.075821 393.546875 209.108826 84.679245 211.122253 182.11821 212.085953 100.655647 214.103455 3976.898193 215.100037 158.2379 215.781219 14.982209 219.129059 177.948837 220.077026 42.768887 221.109146 141.189178 223.084503 76.577019 229.113495 122.627075 232.112076 157.699417 235.123978 85.080421 237.101898 431.56134 241.097153 43.851452 243.114456 22.270342 247.120865 193.727966 249.103745 391.945618 251.117264 91.336838 251.123871 60.246017 256.113434 35.553455 257.109741 50.017803 259.119934 61.319756 260.107758 68.65313 261.13797 173.399796 263.118958 6877.793945 263.135925 40.674656 263.156281 24.436678 264.102356 129.537888 268.144897 33.523129 269.12265 58.782475 269.133179 98.609871 270.158295 89.332825 272.135773 190.879791 273.139526 1764.029419 274.137421 125.284714 275.099213 72.52739 275.118835 793.379028 277.131866 159.118378 279.116394 77.448296 287.11676 78.510216 288.151672 139.697586 289.13443 907.981628 289.147064 56.061607 291.113342 73.994385 292.144745 226.988678 295.110382 524.156311 305.127533 272.24118 317.127472 65.3592 318.161804 97.297218 330.141357 68.052589 332.14209 84.320282 334.155396 250.654587 350.151947 1630.309692 351.146393 70.000343 392.160248 269.501404 END IONS BEGIN IONS TITLE=CCMSLIB00016269308 PEPMASS=393.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinepazet [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CN1CCN(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)CC1 INCHI=InChI=1S/C20H28N2O6/c1-5-28-19(24)14-21-8-10-22(11-9-21)18(23)7-6-15-12-16(25-2)20(27-4)17(13-15)26-3/h6-7,12-13H,5,8-11,14H2,1-4H3 INCHIAUX=XDUOTWNXVDBCDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269308 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269308 SCANS=5416 43.01635 71.287315 45.031738 91.152267 55.017574 82.531517 59.010326 39.983711 77.037834 316.561554 78.046379 306.304138 79.053185 876.385803 79.06179 48.623325 84.067635 239.859512 89.038193 265.012604 91.053711 1503.54126 92.025314 86.54377 93.034538 117.490143 93.069389 68.560822 95.049316 90.813271 99.090271 741.220032 101.039482 43.71986 102.045715 2796.723877 104.024948 137.115463 104.061546 686.720642 105.033318 569.914734 107.048019 1807.744141 114.045105 135.494339 115.05336 112.357346 116.059929 218.547409 117.032883 449.413727 118.040329 939.807312 119.048256 2783.191895 120.019363 24.289946 121.064217 628.268188 122.035637 45.963196 129.032654 261.785339 130.040588 2427.94165 131.011261 157.387283 132.021408 458.832916 132.028732 129.170822 133.028732 1079.178345 133.035538 87.002014 133.06488 732.896484 134.07222 202.358627 135.043579 3236.271973 142.042557 125.30127 144.057693 226.186859 145.027954 492.38028 145.096542 169.437164 147.043808 7195.604492 147.054596 63.877022 149.05397 94.461182 149.059525 1452.16748 150.059082 76.052803 157.080154 16.501198 158.03627 362.572449 159.006546 190.403351 160.051483 1572.9375 161.022659 470.825256 162.067337 5942.175781 162.078186 61.703606 162.086746 54.304775 163.014053 57.290413 163.038757 6667.209961 163.052124 83.793587 163.15921 36.932022 165.09166 261.170715 167.069931 101.593788 173.128159 1001.553284 174.030457 761.86615 175.039047 3586.940918 178.062027 3897.246826 188.046295 424.741852 189.054657 1029.240479 190.062347 15603.415039 190.075882 306.144165 190.949966 14.135231 191.03389 2592.377441 191.142838 40.714722 191.918259 12.370301 192.470581 18.723505 193.085693 9130.486328 193.101624 205.686813 194.528061 25.528494 205.049881 120.160812 206.05722 5051.441895 206.066788 37.923473 206.078232 44.848419 220.824005 90.642349 221.025726 36.536476 221.045959 35.862549 221.080963 39460.472656 221.098373 242.917389 END IONS BEGIN IONS TITLE=CCMSLIB00016269310 PEPMASS=564.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Frakefamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O INCHI=InChI=1S/C30H34FN5O5/c1-18(34-29(40)24(32)15-20-9-13-23(37)14-10-20)28(39)36-26(17-21-7-11-22(31)12-8-21)30(41)35-25(27(33)38)16-19-5-3-2-4-6-19/h2-14,18,24-26,37H,15-17,32H2,1H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39) INCHIAUX=GTPHQORJKFJIRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269310 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269310 SCANS=5418 44.047386 1029.491089 44.059429 44.152828 72.043587 148.65152 77.037582 91.002594 91.05349 4009.123535 93.070168 138.249985 101.038429 68.042702 103.053459 499.491638 105.071198 70.602173 107.048332 312.190521 109.043709 66.972404 109.064644 296.819031 111.057236 101.86412 118.065292 1381.765625 119.048561 2906.817871 119.076004 71.516029 120.016006 49.298172 120.080215 48202.792969 120.087463 183.335663 120.093994 396.843506 120.398209 83.227753 120.755783 18.935204 120.96759 19.46489 121.01136 20.061888 121.042397 102.989212 121.076683 28.155811 121.199173 19.475477 121.211281 32.115582 121.5868 23.283024 124.063126 72.714478 130.06517 238.644775 131.07486 53.41943 135.897308 59.501854 136.013641 55.684761 136.040161 61.395374 136.049927 28.973837 136.075912 101915.84375 136.089279 2743.155029 136.162308 12.285064 136.414597 195.524933 136.421829 183.203979 136.918442 17.825775 137.067719 59.997196 137.113937 23.571102 137.222458 19.794315 137.242355 20.789759 137.380112 26.575928 137.701843 11.674833 137.731949 10.461353 137.788589 33.877308 138.025177 38.431187 138.042236 15.683492 138.071091 29140.505859 138.088181 92.644737 139.066605 68.052948 146.096558 528.820068 147.04718 109.638634 148.075867 183.719833 149.081894 58.957138 150.070023 264.59317 151.073883 70.399597 162.091629 1072.12915 164.071274 338.056396 165.101898 4532.979492 173.083389 73.005226 190.084183 107.730988 192.080765 62.157085 193.077713 26.29862 207.098618 80.437225 207.112671 21927.167969 207.131744 110.867455 208.127884 72.422279 209.108292 1030.466797 218.081909 293.367126 219.091476 119.656761 235.107941 23857.789062 235.123764 20.90099 235.128479 45.351528 236.519226 41.729218 236.695587 25.222681 237.103241 997.071045 237.119751 40.866344 238.122604 230.130692 238.12883 164.872299 239.127365 60.691948 247.087051 115.561134 283.141296 396.919525 284.143463 103.635292 285.140045 4871.378418 309.159241 853.783325 311.138763 188.907913 312.140808 88.409378 313.124268 68.704582 313.13559 694.102234 313.151184 71.371811 327.153778 61.114162 330.164307 327.190613 331.16626 72.097313 337.154236 473.144897 340.141876 153.291962 354.159698 38.186649 355.146637 690.035645 357.183594 25.540043 367.1633 84.559486 382.161224 64.527031 400.167633 1007.780701 474.216644 76.949524 502.208954 263.713501 519.244568 117.244347 END IONS BEGIN IONS TITLE=CCMSLIB00016269311 PEPMASS=321.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Encenicline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CN2CCC1CC2)c1cc2c(s1)c(Cl)ccc2 INCHI=InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20) INCHIAUX=SSRDSYXGYPJKRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269311 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269311 SCANS=5419 37.005405 262.039368 39.020714 585.304077 41.036381 1002.57074 41.047012 137.881775 42.0317 1744.331543 44.010689 157.24736 51.02132 251.651093 53.037029 1264.037476 54.032314 1632.80249 55.052757 7607.04541 56.047916 4451.280273 65.03756 936.718933 67.040512 1100.004639 67.052689 1384.538208 68.048248 7276.477051 69.068634 190.447189 77.037621 2498.650635 77.047195 50.533264 79.053345 6927.906738 79.059097 48.246502 80.048447 2257.694092 81.068878 13012.797852 81.078682 54.085857 81.526489 57.621819 82.064369 18390.119141 82.074364 720.708862 83.059158 29.060768 91.053551 2239.109619 93.069519 1657.715698 94.064667 2130.020996 94.075737 92.988884 95.047829 146.589676 95.072304 4690.333496 96.08062 1961.735474 106.064056 68.356277 108.080055 3570.121094 110.095917 25796.484375 110.111298 129.916153 110.709435 64.999489 111.093506 126.857719 122.999573 1864.246094 125.106895 642.53302 126.09272 275.963593 128.106781 867.775269 132.003265 236.137772 134.019806 217.809036 153.103287 174.710739 166.971481 4385.379395 167.193436 39.531227 168.970291 169.066162 168.98645 857.15094 180.987503 1380.387451 184.983063 265.845398 193.982941 570.691284 194.966415 22438.65625 211.992737 1140.555054 223.998428 105.706856 262.049713 74.71627 274.044525 70.819351 276.059601 648.161865 278.039124 172.91394 278.079926 122.517578 279.074982 88.869484 292.056366 304.936523 303.071503 399.055695 304.055542 584.695801 319.067566 348.684082 320.979675 47.704987 321.082947 50173.398438 321.100159 119.528374 322.120575 33.454788 322.161804 16.75906 322.31488 16.168211 322.735382 35.537964 322.881042 25.383404 323.098389 43.841389 END IONS BEGIN IONS TITLE=CCMSLIB00016269312 PEPMASS=300.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Menitrazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc([N+](=O)[O-])c2 INCHI=InChI=1S/C16H17N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 INCHIAUX=CMFUDRPCXZQTOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269312 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269312 SCANS=5420 41.035942 102.501587 44.049358 52.602703 53.035915 129.963669 55.052364 162.10321 56.04858 114.000061 67.053108 938.413818 77.038033 192.954346 79.053108 715.898376 81.06884 1554.730103 81.074188 89.778442 90.045723 59.640484 91.054008 305.040192 93.055748 83.14032 95.084908 371.461609 96.0802 113.457855 103.053406 72.423927 104.048752 290.688263 107.072556 56.808495 110.096069 154.774933 115.052689 251.591873 117.056969 814.877991 117.070007 94.764198 119.073242 345.107697 127.05513 148.521545 129.055878 136.927063 129.068634 301.022614 130.065399 650.382019 131.061966 144.065842 131.090042 48.302765 141.06871 290.892731 143.072113 571.521667 143.08226 83.122665 144.067017 256.010254 145.052231 83.189148 146.048279 73.149261 146.07045 49.153015 147.069138 246.834564 153.05603 67.506371 153.067993 88.914848 154.064606 319.198425 154.076813 158.116669 156.080872 540.40979 156.091583 40.206158 157.079254 81.283722 158.084396 219.283707 163.04953 400.168488 165.065689 427.3013 167.067322 68.630386 167.072815 538.994629 167.083923 94.634064 168.067444 343.719574 168.08017 1033.746948 170.083176 283.841064 171.065796 42.855701 171.090805 914.262024 173.106018 73.272629 174.079315 92.38916 175.050919 125.833122 180.080719 424.736694 181.08136 92.040619 182.076065 100.072136 182.084564 397.336121 182.095993 942.982971 183.06633 135.082336 183.092804 1116.969849 183.103607 591.795593 185.094299 88.043373 185.1073 245.194656 185.116577 61.85548 189.066742 192.145676 192.081512 106.255295 193.06221 126.897842 194.095245 234.788864 195.091171 110.933029 196.111252 603.184875 197.107285 2448.004395 197.119614 1597.413086 197.1465 20.139027 198.075485 118.76757 198.090836 179.143936 198.127716 696.164368 199.085236 380.875061 206.095154 179.008667 208.112961 87.786705 209.119019 166.465744 211.122833 284.713379 212.098969 151.330536 213.101578 687.695923 213.114288 148.214203 214.147156 118.562416 215.080627 71.817329 215.125824 72.131233 225.102234 1269.956177 225.129684 69.615021 225.138931 1348.797729 225.158325 22.037884 227.07785 43.975883 229.086838 180.637268 229.096985 75.911873 237.116043 117.63372 238.096695 63.977779 238.132736 662.2453 239.116867 145.569794 240.088989 85.911011 241.097992 309.843384 241.132568 352.073029 242.094345 66.269562 243.071381 50.867168 243.112381 1421.458374 244.118805 195.720718 246.086685 1381.834473 253.133713 1049.895142 254.141541 11677.729492 255.100952 103.920448 255.114014 155.973633 255.135986 377.338196 255.206009 49.669334 257.118134 96.631447 267.133392 88.197952 269.128143 128.747101 272.101685 1366.642334 272.141052 1132.366455 283.132599 628.230103 284.104431 31.238787 300.134216 18927.041016 300.157745 117.555321 302.644836 44.667412 END IONS BEGIN IONS TITLE=CCMSLIB00016269313 PEPMASS=457.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1598755 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O INCHI=InChI=1S/C23H18F2N2O4S/c1-14-19(20-12-17(25)6-9-21(20)27(14)13-22(28)29)11-15-3-2-10-26-23(15)32(30,31)18-7-4-16(24)5-8-18/h2-10,12H,11,13H2,1H3,(H,28,29) INCHIAUX=OXUVQJSYCSENDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269313 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269313 SCANS=5421 92.050468 102.728844 108.042343 94.052269 109.042664 241.230194 142.995819 705.201416 148.054749 233.899933 161.061417 141.999115 162.070831 2124.459229 162.079819 219.111115 166.066589 15.379386 178.070236 56.223804 185.062408 469.774628 207.069458 1016.719482 210.070267 54.460678 212.087769 44.202423 223.066376 481.076508 233.111557 116.480507 236.073776 176.085495 236.083038 56.840591 237.082153 675.766724 238.089218 1535.687744 238.103104 79.574165 250.03212 381.232635 251.098083 2122.078857 251.116318 67.340721 252.10582 4506.077637 253.108414 42.233868 264.050842 39.271385 269.108856 150.757294 297.103516 3025.330322 297.111633 70.060036 333.115326 68.54705 347.134674 74.659798 411.097626 4235.205566 412.111908 14.36672 457.103577 838.130371 END IONS BEGIN IONS TITLE=CCMSLIB00016269314 PEPMASS=366.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2847586 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CCOc1c(OC)ccc(C=CC(=O)Nc2ccccc2C(=O)O)c1 INCHI=InChI=1S/C21H19NO5/c1-3-4-13-27-19-14-15(9-11-18(19)26-2)10-12-20(23)22-17-8-6-5-7-16(17)21(24)25/h5-12,14H,13H2,1-2H3,(H,22,23)(H,24,25) INCHIAUX=MIZIJRTZIHPATO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269314 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269314 SCANS=5422 43.015816 573.793274 47.363976 11.760095 51.021343 227.733963 53.036919 8013.643066 55.015472 192.163971 65.038879 51.598587 68.995628 102.0 77.0382 815.00708 89.037834 11213.639648 91.053604 3057.175537 93.068398 309.783752 101.037994 216.418808 102.045906 2382.55542 105.033188 307.33963 105.07 192.178207 106.040749 1468.619751 115.053802 6061.149414 115.064781 174.255737 117.032845 26349.253906 117.044456 141.159256 117.069374 534.686523 119.049034 2733.188232 119.059151 78.095001 122.036705 305.494049 127.05423 858.522522 128.052109 97.187637 128.061951 1711.496216 129.081451 102.451324 130.041092 1741.793579 131.086258 151.684052 132.058044 140.669815 133.02565 217.192459 134.036011 2353.840576 135.043991 172.145599 139.053619 312.061676 141.069565 2370.393066 142.039276 65.25415 143.049194 2469.970215 144.059647 273.925262 145.028412 21016.318359 145.044662 50.228016 145.064026 793.222168 146.0439 133.768967 146.060638 114.346794 147.043976 3677.25293 147.055511 81.358681 149.059357 6025.855957 153.068634 678.125732 155.05011 193.565277 155.084946 177.192352 157.064255 959.26355 158.036407 710.01178 158.072144 2947.945068 161.059402 382.289917 162.029861 146.904999 168.056915 834.159058 169.064743 1432.608276 169.07373 103.346794 171.04509 827.404602 171.054672 118.4133 173.02446 403.275452 173.059402 2762.287842 173.096771 587.536926 173.105515 84.933487 174.031555 7599.401367 175.039963 345.90741 177.054596 16024.805664 181.064133 193.724426 183.045288 175.365753 183.052551 117.600945 183.080978 381.949982 185.059799 340.018951 186.067749 1687.155762 189.054688 3010.783447 190.917618 26.840849 196.05217 1260.988281 199.039734 505.688751 199.046677 82.372925 199.075607 1011.10553 201.090637 1963.726807 211.07399 435.496307 214.061966 1685.995483 229.085373 4826.6875 277.072357 175.353973 END IONS BEGIN IONS TITLE=CCMSLIB00016269315 PEPMASS=314.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ethylmorphine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1 INCHI=InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3 INCHIAUX=OGDVEMNWJVYAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269315 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269315 SCANS=5423 42.039165 205.682343 44.053333 1435.270264 51.024143 34.930489 55.020317 309.892456 55.057533 311.594299 56.051998 244.769897 57.036098 331.070465 58.067543 1396.489624 67.056618 257.012512 70.067276 108.1381 77.040298 82.298523 91.056381 417.021393 93.068985 254.798477 97.029144 86.70536 103.055824 370.480957 105.069496 127.751526 107.0504 497.460999 115.055031 656.114685 117.070442 595.838318 123.04409 1113.735596 128.062943 970.101807 131.049438 453.476013 131.085999 61.768188 132.079636 92.073021 135.099579 97.464928 141.069092 389.799133 143.047684 153.381302 144.056198 666.694641 145.06488 1629.837524 145.087387 59.792835 145.101959 229.045242 146.061646 217.790146 147.043732 1158.54895 151.052338 87.455513 151.072845 276.110931 152.062592 772.892578 153.070007 2279.261475 155.085556 1682.229004 156.0569 166.748901 157.065445 3032.154785 158.103699 76.153419 159.043228 153.696503 159.082855 161.948013 160.051682 244.602631 165.070099 2902.575928 166.09021 91.09861 168.059387 137.913284 168.098068 106.854523 169.065308 345.119049 171.045105 663.016113 171.083054 426.625122 173.06015 942.718018 173.095184 591.468506 175.075043 1050.681396 176.108429 95.914642 177.071518 72.636108 179.087204 280.025848 181.065201 2265.312744 183.079407 2501.492676 184.051392 356.811218 185.059586 1655.396606 185.096817 264.751801 188.083115 224.800522 190.074249 217.959869 191.086075 584.256165 193.064026 595.010803 193.101089 225.94957 197.058975 114.357903 198.063522 164.23967 198.067673 138.97377 199.075668 692.235718 201.09166 1988.937378 206.072037 123.804634 207.080978 124.153191 207.123672 63.308903 209.059479 619.646973 209.066742 114.793976 209.097366 380.14621 211.074966 1507.768799 211.115128 121.479958 213.091614 2118.473145 219.080566 394.249969 221.094559 460.321106 222.066635 92.906502 223.077591 105.120865 224.080292 144.981262 225.112595 98.962166 226.063278 124.836647 226.098068 471.073181 227.070175 708.877075 227.107635 517.509827 229.085983 230.074951 229.12236 2990.863281 236.082672 433.875427 237.089844 566.815063 239.10701 2204.501709 240.116943 110.405968 244.124252 36.939705 252.098297 79.404022 255.102646 1037.211914 257.117004 3171.900146 265.123535 247.172836 267.124908 678.00531 267.139984 342.091278 283.134644 146.802811 285.139282 268.0979 296.165405 1241.654785 313.982971 14.146544 314.174957 26458.464844 315.210266 34.046738 END IONS BEGIN IONS TITLE=CCMSLIB00016269316 PEPMASS=318.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161495 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3 INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269316 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269316 SCANS=5424 41.042694 163.734818 44.05275 75.477638 65.04039 208.307037 68.999146 109.787544 77.040047 1294.610474 79.05584 544.192322 91.054955 8140.331543 91.061554 256.415344 93.070915 944.820435 94.0429 534.996887 107.050117 1121.441528 109.064743 966.257996 115.055084 571.079773 117.070107 228.757828 119.049835 191.458786 119.062302 187.350479 119.083878 93.718529 121.023117 100.592659 121.064964 39663.867188 121.078377 187.579605 121.12088 15.86198 122.025284 49.953995 125.058701 180.14473 129.103226 237.522354 134.072586 1126.004272 149.096359 9584.576172 152.06868 234.043442 162.056229 295.387207 162.090134 251.11087 178.120926 111.672523 190.086075 429.485931 END IONS BEGIN IONS TITLE=CCMSLIB00016269317 PEPMASS=325.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BROMADOLINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1CCCCC1NC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19) INCHIAUX=UFDJFJYMMIZKLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269317 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269317 SCANS=5425 41.0425 98.171448 44.016922 584.062988 53.040928 539.919861 56.053101 123.576218 65.04068 150.399918 77.040077 309.414856 79.055496 2816.869873 81.071274 14966.032227 81.079742 66.376068 94.042229 432.048096 126.128426 1346.687256 154.948868 3494.418701 154.962296 108.680954 156.946915 193.023849 156.964661 1041.447632 172.959152 359.076416 182.943878 21636.224609 182.955902 1506.916382 184.942047 3491.473633 199.970596 9133.067383 201.968201 1540.624512 280.032806 8823.03418 280.049683 219.87912 282.030762 1968.52832 325.090515 1755.743652 END IONS BEGIN IONS TITLE=CCMSLIB00016269318 PEPMASS=372.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FITM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Nc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1 INCHI=InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22) INCHIAUX=WIVGIKIKQHUFOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269318 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269318 SCANS=5426 74.016853 136.864731 75.024384 939.141968 79.019363 47.720428 93.034096 206.910965 95.029831 15241.1875 95.0448 123.76696 109.04554 510.219269 113.040199 2797.48999 113.050858 96.770432 120.054771 27.711857 121.031288 70.05748 121.051018 47.082989 122.805206 51.363369 122.846405 47.836308 122.957558 83.426743 122.987556 38.711151 123.002693 114.058426 123.013657 99.664978 123.02462 79069.375 123.036369 7406.047363 123.043396 31.201118 123.346077 62.495651 123.480736 11.567482 123.606857 39.332111 123.614799 13.932587 123.664978 17.557615 123.730545 33.196854 123.817337 45.464298 123.831985 17.244513 123.893791 37.691673 123.916855 10.548159 123.953926 34.25312 124.070976 16.673182 124.091499 12.955132 124.160683 16.006887 124.167191 29.178907 124.266701 11.750235 124.337029 10.474952 124.382004 18.342339 124.448914 15.571103 124.525879 10.956897 124.542198 13.413329 135.943665 31.685959 136.008667 56.912663 136.055969 11634.176758 136.068665 171.447174 136.086929 53.180351 137.0672 78.667908 137.867218 22.138456 139.00264 18.031462 140.029251 78.178093 152.029037 62.811722 162.103073 96.892586 163.095749 50.368385 206.04808 266.58432 207.057449 90.432961 210.068512 77.648285 248.0961 437.871063 249.102676 489.269806 255.067825 31.901224 271.139526 92.996918 313.089294 29.819426 330.081604 1081.581299 331.094666 66.774803 331.102356 835.713928 332.101379 18.310909 352.12085 70.191658 372.129211 13315.966797 372.147644 55.071217 373.15799 50.803169 373.643585 24.147326 END IONS BEGIN IONS TITLE=CCMSLIB00016269319 PEPMASS=326.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile [CCS=187.263]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O INCHI=InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24) INCHIAUX=AYPIJAMXGVYYRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269319 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269319 SCANS=5427 39.027287 71.476341 41.04158 45.850674 43.057598 65.420822 53.041206 60.118027 55.056374 45.732014 67.044167 63.479683 68.015129 354.856873 69.010323 27.546642 77.039558 15.657554 82.02951 48.931427 82.065811 386.274506 82.071098 30.274475 83.050598 42.236969 89.039375 174.546021 92.050407 48.423733 93.009308 22.845024 93.03363 51.904293 94.029205 66.104309 96.045303 142.876755 107.060356 21.692459 110.060791 465.635345 111.019356 341.991669 115.05545 26.826017 116.049843 979.149963 125.070137 31.274942 128.064407 32.83102 130.066345 19.896744 134.06105 48.970131 138.054337 143.903671 139.013977 99.238396 140.049667 181.151932 140.061996 66.37925 142.065689 279.597137 144.044937 1384.370728 144.055038 172.802063 153.065857 59.9006 154.059891 58.406155 154.066605 146.996536 154.076157 46.874271 155.085037 72.45079 166.064407 114.153221 167.073059 429.420258 169.08847 88.360382 173.073639 44.055264 179.061264 110.815269 181.061813 49.763775 182.095306 448.744843 183.092606 18.747946 192.067825 62.215443 192.080231 99.548866 194.082581 133.003479 209.107056 256.971527 210.091171 382.485565 219.088699 23.943699 221.069992 48.384151 225.100372 47.298302 227.11734 140.491837 235.082443 45.572296 237.102325 516.995972 238.082794 24.901855 238.143387 29.684925 239.078232 149.39122 253.092087 48.189133 255.063904 82.305649 255.111557 130.932953 256.071198 865.900574 256.092255 33.371475 263.079865 37.093262 282.090332 129.923477 298.052307 13.599339 298.118591 1419.727295 298.154022 64.527794 299.112762 45.173126 326.151306 564.160095 END IONS BEGIN IONS TITLE=CCMSLIB00016269320 PEPMASS=327.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=175140-00-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1 INCHI=InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23) INCHIAUX=VIZBSVDBNLAVAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269320 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269320 SCANS=5428 37.011917 122.947731 39.027058 516.843445 41.042412 1079.050293 42.037895 267.347626 43.034397 105.416855 43.057968 638.194946 51.025749 127.697968 53.04137 808.48822 54.036564 121.261162 56.052345 438.048248 65.041183 884.061035 66.035713 163.315125 67.056137 3149.688232 68.0513 819.815491 71.088875 114.064926 77.040031 4714.356445 78.035492 330.442108 78.048141 591.127014 79.03791 85.645897 79.056 2892.911621 80.050697 4130.534668 81.046478 1115.644775 82.062477 107.086342 82.066444 867.045471 83.061188 138.642303 86.097359 273.909515 91.055328 14341.036133 91.063225 188.948547 92.051102 913.064575 93.047516 165.015305 93.07106 1369.146729 94.066147 14665.5 94.077095 138.983078 95.049355 434.47641 95.062576 124.704597 95.07412 642.10907 96.067574 112.298286 96.082596 217.59108 102.049667 89.420624 103.05497 2495.705566 104.050072 3963.387207 105.045197 275.472809 106.0532 3181.369629 107.06115 643.132263 107.085472 531.519836 108.081238 197.768646 108.089111 97.556114 109.076584 5215.68457 109.088219 140.526001 110.06015 357.806122 115.054497 1502.307861 117.070221 3952.858887 119.061058 197.204681 119.085754 19667.544922 119.093056 123.328117 120.082314 211.919952 121.052513 167.785873 121.066757 130.352127 121.076477 23267.693359 121.099686 104.34034 122.06015 780.646179 122.073883 309.269623 122.097336 675.050293 123.091652 4716.881348 125.071449 173.378586 131.072815 95.519722 131.084763 158.751129 132.093643 1216.730591 133.076431 805.304199 135.08075 2769.743896 135.091507 373.311401 135.097214 83.044281 135.105362 266.992371 136.100601 266.727783 136.113922 189.681229 137.071152 4653.069824 137.080887 192.05748 138.092148 189.702652 139.086609 5916.759277 139.102951 89.058708 144.080261 213.148361 145.088409 325.336243 147.091446 569.32196 148.113113 108.719902 149.070755 294.227753 149.107681 230.353668 151.086075 84.149284 152.107544 87.982582 159.107269 153.884033 160.11203 745.078979 163.089493 95.986298 163.122925 267.599213 167.116669 101.173027 176.144409 139.154358 177.13736 453.918549 179.117157 1192.006714 182.095367 182.918015 187.100006 125.795547 191.154404 1375.65564 193.168152 405.890869 202.12262 241.179626 203.126785 135.445221 207.150085 223.116989 208.154556 117.418228 209.104446 102.344223 209.164764 180.678726 225.139557 177.590393 226.122299 86.629677 227.119324 769.15625 229.169189 107.939026 239.154968 441.3927 240.140579 135.833221 241.132248 900.173035 241.145569 89.64785 256.150024 106.299118 256.156769 102.911598 257.147705 120.621773 257.164978 50160.582031 257.18512 622.266663 269.168182 109.573318 281.200897 737.422424 283.181366 1585.364868 297.197327 268.947357 311.213715 141.653824 312.213104 122.673607 312.220947 156.071869 327.208313 82.697266 327.243652 108509.367188 327.265869 3645.204102 327.780304 226.378845 328.221344 136.835724 329.27243 83.403191 END IONS BEGIN IONS TITLE=CCMSLIB00016269321 PEPMASS=299.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NVP-DPP728 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cnc(NCCNCC(=O)N2CCCC2C#N)cc1 INCHI=InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20) INCHIAUX=VFFZWMWTUSXDCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269321 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269321 SCANS=5429 42.039398 118.245132 43.045803 128.73703 44.053257 70.820618 54.036263 91.397224 55.056572 50.700851 56.052067 1072.438843 65.040375 125.746696 66.035393 178.839264 68.051712 92.546326 70.067009 1232.954834 72.046448 138.746063 76.020111 326.180359 78.035385 196.629532 82.063507 42.937466 82.066628 490.690521 92.037949 59.195415 92.050514 973.171753 93.045563 301.161346 97.077026 688.341736 102.033775 82.128021 103.029755 6079.626465 103.040421 116.616302 105.04541 968.116821 106.042259 32.568867 109.077232 577.0849 117.046539 142.182709 118.054474 119.877899 119.061111 7248.062012 119.075584 96.588875 119.466347 35.921253 119.734291 10.140584 119.760902 15.48729 119.838623 54.358807 120.056114 3554.507812 120.067207 226.421234 120.14994 18.096277 121.0401 2121.353271 121.191772 10.618665 121.907173 13.999754 129.045197 1452.275635 130.041473 76.193047 132.05571 199.774292 144.05574 1558.69165 144.070816 26.363913 146.053162 32.640621 146.062683 35.378746 146.071426 46161.90625 146.083603 165.596436 146.088226 56.042797 146.094254 17.531525 146.773422 11.181785 146.780426 21.828049 146.838379 13.354096 146.981552 21.774736 147.036133 22.492685 147.057648 73.63205 147.192398 14.4641 147.252014 12.603032 147.297867 15.051638 147.418427 13.423738 153.101944 600.328735 175.097824 1136.602783 180.116348 44.096748 299.159882 33.45956 END IONS BEGIN IONS TITLE=CCMSLIB00016269322 PEPMASS=362.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEVOFLOXACIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31 INCHI=InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) INCHIAUX=GSDSWSVVBLHKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269322 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269322 SCANS=5430 39.028271 85.520203 42.037834 1161.934326 44.053638 105.708763 55.020439 105.516838 56.052414 610.222168 58.067699 5634.67334 58.112835 18.250839 69.073456 267.745789 70.067215 2627.22876 72.082947 1421.557007 82.066246 432.168976 84.084335 387.369446 98.086594 151.9478 102.033798 102.228958 104.050995 184.181839 116.049286 97.269363 122.040771 1409.986938 130.029343 160.878799 132.044861 145.178558 137.051605 143.956238 148.057449 179.201996 150.035614 1091.469604 157.076172 100.505035 158.024429 593.850098 160.056534 281.107758 162.036636 101.962959 163.029236 94.826599 163.044296 145.811432 171.056625 591.414307 175.031906 97.922562 177.044128 102.28788 178.029892 1562.727905 179.058914 239.695236 188.052277 477.994232 191.03775 185.239044 191.058624 209.323181 191.073929 136.297958 192.042648 82.556366 193.042206 636.467102 194.060791 340.636993 199.05159 399.82489 202.074448 161.969681 203.060806 422.663971 203.070023 48.823242 204.034683 154.414154 204.044815 162.757599 205.041565 1138.132446 205.07695 791.316467 216.083115 69.962959 217.040558 277.803009 219.055847 2654.867432 220.076279 180.767685 221.072632 3058.480713 231.093582 448.291382 232.077255 175.413239 233.072357 1926.002319 233.083267 324.006195 241.098999 589.26239 243.093964 102.752518 245.071671 325.597626 247.088638 1832.136353 255.112976 148.399002 259.086945 385.46463 261.103394 48561.382812 261.122711 291.456207 261.296021 24.73064 261.572876 41.520199 261.585541 24.597639 262.20224 26.05892 269.113953 362.915741 273.104523 1233.463989 275.119629 278.437683 282.118866 92.922562 283.131042 196.021881 298.156097 560.227112 301.123444 983.548401 316.14444 2750.681152 318.101379 23.22896 318.161499 26559.71875 318.181793 270.835846 319.914062 55.597641 344.14093 88.653198 362.150574 981.398621 END IONS BEGIN IONS TITLE=CCMSLIB00016269323 PEPMASS=477.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefazolin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1 INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) INCHIAUX=MLYYVTUWGNIJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269323 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269323 SCANS=5431 77.013931 94.0 165.046082 99.0 180.009308 65.0 190.012619 34.0 214.987854 124.0 246.028946 115.0 274.057434 160.0 300.762909 26.0 338.918274 76.0 380.922394 75.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269324 PEPMASS=455.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefazolin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1 INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26) INCHIAUX=MLYYVTUWGNIJIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269324 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269324 SCANS=5432 55.031815 206.060074 57.046974 239.142014 68.051064 138.389618 69.046455 150.347137 70.997589 125.249733 80.050064 161.665298 84.056236 207.798965 85.011391 417.44046 96.055687 424.977264 97.009773 207.702576 97.014336 193.268448 99.016312 135.353363 100.052132 263.2995 107.060936 200.523285 111.014519 156.054916 112.021782 562.739929 112.038811 477.179352 113.017754 196.72023 120.067871 372.350342 124.02198 626.795776 124.04985 97.054924 128.029984 162.333557 132.988724 1175.226929 134.073013 169.263245 137.019485 65.372025 139.033066 674.225464 141.047089 203.524353 153.048416 440.545135 156.01123 999.769714 166.043121 384.122284 178.042023 301.354431 252.044525 220.750259 295.062073 326.591705 END IONS BEGIN IONS TITLE=CCMSLIB00016269325 PEPMASS=446.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pradefovir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269325 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269325 SCANS=5433 115.055832 1118.172729 116.061943 1520.5354 151.031219 1186.919189 153.026764 339.325043 162.078461 270.062561 192.087662 558.641235 278.03952 1390.254272 278.042816 58.629433 296.052765 822.942139 296.071899 10.869335 446.078308 49.321262 END IONS BEGIN IONS TITLE=CCMSLIB00016269326 PEPMASS=450.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Utibapril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O INCHI=InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28) INCHIAUX=FTYVYAGWBXTWTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269326 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269326 SCANS=5434 44.053307 1307.034302 44.059826 61.333805 45.036713 839.342896 56.052055 5916.166016 56.061024 51.630634 56.772175 16.349068 57.050438 32.054901 57.072029 216.325684 58.067944 57.54483 65.04068 106.907967 69.07106 119.358467 73.066338 1004.302673 74.026077 114.169548 82.066383 116.969978 84.045807 153.394867 84.081711 133.152527 87.003006 328.457336 91.04689 57.826687 91.055161 15905.014648 91.063583 122.206436 101.042389 166.73761 102.055702 3945.446289 102.066269 146.678482 105.07032 511.420258 109.07711 45.606716 115.054642 449.42926 115.062271 40.563168 117.070259 20322.951172 117.081039 211.913376 117.086624 38.816971 117.911469 19.624172 119.087448 149.270905 127.08625 44.79084 128.064529 122.289429 130.086365 7084.19043 130.100906 83.026573 130.109955 40.362652 132.081406 89.0159 134.096527 4196.956055 143.063461 3084.846924 143.085358 150.161331 144.080872 132.557571 155.082077 87.58815 160.112167 9612.369141 160.120651 135.313629 161.101074 32.385273 161.107254 46.176208 169.079666 69.134506 171.058746 90.444763 187.053757 196.044769 188.107452 196.813019 189.068192 531.254944 199.092209 469.777161 201.071014 37.094318 206.117462 871.715149 206.126053 48.476776 206.152679 112.700218 217.065567 79.993439 218.067932 91.549683 234.053543 31.19591 234.148605 20739.199219 234.16774 75.097366 234.265915 12.332915 235.143066 61.390152 235.162354 209.039368 235.170349 47.642357 236.151108 53.073757 247.08754 65.431557 305.13269 2214.62207 305.141174 86.864868 376.169006 6365.36377 378.16449 275.727692 450.200867 24.47105 450.207214 235.822357 END IONS BEGIN IONS TITLE=CCMSLIB00016269327 PEPMASS=517.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ganoderic acid A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O INCHI=InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) INCHIAUX=DYOKDAQBNHPJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269327 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269327 SCANS=5435 41.042683 73.943687 43.021393 428.196381 43.058025 161.073425 45.03738 99.134346 55.056938 193.211716 67.056984 170.775208 69.035751 886.535706 69.071526 363.36734 71.04998 84.362076 79.056122 129.121704 81.071129 338.58255 83.052719 110.156265 85.066971 122.630951 87.044281 270.169037 91.055687 173.712265 93.072098 313.204498 95.086472 173.808319 97.06601 358.59024 105.070137 299.429565 107.085938 220.332153 109.064789 144.033081 109.101517 261.584503 115.039894 256.156372 119.049324 935.886475 119.085312 913.080017 121.065422 237.873566 121.101562 796.467712 123.080994 327.186279 123.115669 135.144226 125.09597 454.191833 131.084747 298.844757 133.063843 200.745987 133.100555 443.882629 135.079895 550.171387 135.117264 320.912567 137.059509 99.2528 137.095276 349.234131 139.043671 85.231705 139.076202 863.391235 142.078293 120.308586 145.101212 173.588287 147.080719 531.443115 149.096375 108.775032 149.134583 80.288078 157.102707 175.803925 159.079468 126.079636 159.117661 189.797897 161.060471 117.880951 161.095062 225.590591 169.100082 103.082558 171.112747 176.141251 173.096344 377.744965 173.128723 102.284744 175.075058 252.094574 175.111832 312.807037 177.091431 130.824814 177.125626 104.493271 179.108536 70.812775 182.108902 98.077141 185.133789 206.103424 187.111816 246.785797 189.126862 291.624207 190.143494 80.89402 197.097534 121.019905 197.130463 116.001747 199.109299 171.587723 201.127518 75.115845 203.147232 76.270073 205.121933 96.130211 207.117172 75.281731 207.138351 143.734375 209.12999 148.254547 213.126541 228.678284 215.141968 146.034012 217.121872 478.265076 221.131424 96.305687 223.112885 81.733406 223.149994 97.061325 225.127197 109.571938 227.143677 273.871368 229.158905 82.903305 231.137924 668.047974 233.154709 137.058502 235.132614 244.773788 237.164215 170.154358 239.144073 461.673157 245.153259 155.400894 247.166931 75.74015 249.162064 102.384651 253.1595 244.509323 265.159027 249.101807 269.158569 83.654854 279.214966 79.086792 281.155029 400.539368 293.189575 456.076233 295.167267 52.310486 305.182037 74.356003 307.205231 587.091919 309.221771 635.858154 310.218201 83.292152 311.203766 75.092796 313.178589 77.599846 315.209412 70.490044 323.240479 104.724449 325.180145 84.468094 325.215546 97.332504 333.186432 104.478851 333.220306 114.648163 351.232117 739.446167 371.219604 130.610062 375.210785 87.685974 387.216492 514.771118 393.207458 116.564468 411.223236 155.756439 413.231201 180.367325 421.271515 133.290695 423.256317 73.893524 427.261078 77.013573 429.229767 111.865875 429.266205 102.706345 435.289368 79.981003 445.274567 83.915123 446.270111 143.955292 463.2854 240.004364 481.296265 285.103333 499.30368 334.866058 END IONS BEGIN IONS TITLE=CCMSLIB00016269328 PEPMASS=376.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163378 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(F)cc(C(CCNCC2CCCCC2)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C24H38FNO/c1-18-9-10-20(15-23(18)25)22(21-12-14-27-24(2,3)16-21)11-13-26-17-19-7-5-4-6-8-19/h9-10,15,19,21-22,26H,4-8,11-14,16-17H2,1-3H3 INCHIAUX=MWWRVAIHHJORAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269328 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269328 SCANS=5436 39.027523 246.615509 41.042763 153.280487 43.057774 170.576767 44.053291 1760.019775 53.041512 143.050385 55.057034 9958.636719 55.064705 65.907227 55.825546 27.421499 57.036278 40.536716 57.072803 71.675224 59.051926 38.444149 67.056358 679.768799 67.064682 28.363811 69.071754 1725.213623 77.040115 115.608078 77.049767 53.514038 79.05481 349.278381 81.071205 200.317612 83.086815 187.377808 91.055229 213.494476 93.070335 210.693893 95.086334 589.831177 97.04567 51.981472 97.06633 20.643559 97.102089 2192.025391 102.048233 54.844845 103.055344 259.12616 107.086418 232.056656 109.045143 640.414917 109.101913 515.869019 109.104149 33.56279 111.060532 42.155994 111.082993 48.407127 114.128494 413.76532 115.055435 306.874603 116.061928 23.598223 117.07058 344.346924 119.087646 49.149185 121.100372 117.546158 123.060593 9173.553711 123.069962 156.260422 126.128166 2378.071777 126.145386 33.436359 128.062698 67.144508 129.067352 75.890221 129.071182 79.584961 134.051956 52.563019 135.060608 495.321472 135.117203 105.418633 137.076492 2379.675049 137.090897 83.200584 138.07576 44.64439 139.054794 36.901051 140.144653 79.516914 146.054077 198.192001 148.072098 43.250687 149.076279 2782.175537 151.092163 417.712646 160.067429 274.903076 161.076538 1588.247437 161.085907 45.400398 161.092834 25.651033 163.091705 1579.164429 167.085388 47.167839 174.083527 296.855255 175.0849 25.345278 175.09169 1485.262329 177.107651 841.763062 179.087524 74.641258 180.118912 1075.15271 189.107666 1728.635986 190.109589 17.855619 191.12323 279.684326 193.102585 50.494507 194.10611 38.759144 201.108063 53.81591 203.123352 281.325104 207.115921 71.961578 216.130157 33.763042 217.139252 668.551636 219.153275 156.642807 235.147461 35.959442 245.170074 182.514954 262.194794 65.834946 262.199066 127.925499 263.177399 53.632141 280.206116 853.208618 320.232849 31.209774 320.241821 173.106125 358.289368 241.354858 376.01535 10.017838 376.117676 19.471657 376.146301 11.033759 376.229462 12.4361 376.282654 81.819389 376.301331 21634.542969 376.325592 118.615997 376.345459 13.81978 378.634277 21.514454 378.679993 11.632783 379.668365 15.397793 END IONS BEGIN IONS TITLE=CCMSLIB00016269329 PEPMASS=319.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tomelukast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O INCHI=InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20) INCHIAUX=MWYHLEQJTQJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269329 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269329 SCANS=5437 39.027245 54.967255 41.042492 65.124817 43.021732 960.533386 43.057789 52.443039 54.035954 80.670113 55.032173 1035.724243 55.036732 56.074631 55.056499 237.357162 56.051029 90.002151 65.041245 117.67926 67.056602 144.419586 69.046921 378.293182 70.066414 102.95903 77.039787 190.416641 80.050858 154.972076 82.065857 151.267883 89.039673 38.490067 91.055298 377.810272 93.071709 43.083813 95.050674 67.126167 97.076942 325.96286 103.053421 103.197563 107.048805 117.388748 111.044907 135.084442 116.049522 49.352242 116.061882 219.627213 123.045067 328.175903 125.082108 2095.303955 127.055283 63.24202 130.066315 16.553572 131.050262 68.034065 135.04483 49.660309 137.059937 143.762512 147.043137 156.697617 150.068695 171.151581 153.093109 173.59877 159.080795 36.923996 161.057617 46.931393 165.054184 146.807388 165.08815 153.509476 172.037491 93.949524 175.07608 62.848946 177.091492 134.465179 186.049286 51.938099 189.087585 44.715229 190.051132 125.452972 195.100861 730.667236 202.086975 77.486 204.065002 97.794937 214.085236 119.969711 220.094833 284.532318 232.096802 113.935852 247.117035 39.401344 END IONS BEGIN IONS TITLE=CCMSLIB00016269330 PEPMASS=419.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=129184-48-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3 INCHIAUX=HAGHKJDWBDSFKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269330 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269330 SCANS=5438 58.06749 1176.230103 69.071945 622.681152 72.082642 108.061287 91.055382 263.274506 94.076057 97.483879 98.013626 148.474304 118.067192 172.658157 142.159821 207.383972 152.053589 183.751678 156.174744 1004.24292 165.023895 57.909672 180.047638 5172.12207 194.064301 324.368011 262.03302 191.667725 264.051544 532.484131 290.156708 87.325882 374.160522 428.221252 419.219299 6440.374512 419.243988 89.090332 END IONS BEGIN IONS TITLE=CCMSLIB00016269331 PEPMASS=336.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rev 5901 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(O)c1cc(OCc2nc3ccccc3cc2)ccc1 INCHI=InChI=1S/C22H25NO2/c1-2-3-4-12-22(24)18-9-7-10-20(15-18)25-16-19-14-13-17-8-5-6-11-21(17)23-19/h5-11,13-15,22,24H,2-4,12,16H2,1H3 INCHIAUX=JRLOEMCOOZSCQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269331 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269331 SCANS=5439 43.059227 90.03418 45.886879 81.40097 53.041248 103.362907 55.057205 1154.39209 57.07172 79.732941 77.040207 1248.83667 79.056343 731.264038 81.070396 192.618301 89.039932 626.10437 90.046555 492.877319 91.055878 871.843445 95.049675 1250.500488 96.052162 93.470573 101.039299 253.45018 102.034821 120.46244 102.047264 502.85495 103.054779 253.905258 104.04847 135.826859 105.032944 143.801987 105.070824 453.226959 107.049416 7811.308594 115.054855 76141.992188 115.067467 1228.133667 116.049942 20342.578125 117.046326 152.15744 117.065796 278.861542 118.059196 171.899918 119.049782 128.303482 121.065666 401.21048 123.04348 143.720459 128.04953 7529.100586 128.058975 238.35289 129.058563 244.226013 130.065582 2088.50415 131.050888 271.697906 133.065079 2380.546875 134.060486 106.2715 140.0495 16353.571289 141.920303 87.755402 142.037552 112.793076 142.053162 139.015747 142.065552 147329.484375 142.080414 2469.553223 142.411942 215.477524 142.419312 131.548965 142.809433 128.297028 142.831741 88.590157 142.84552 117.801987 142.876038 83.329292 142.960373 99.702988 143.007721 105.858704 143.033661 117.247948 143.039322 125.787704 143.048752 276.170441 143.059982 415.15271 143.07309 401280.15625 143.087463 17888.8125 143.18428 98.40229 143.419891 887.52002 143.427872 1073.282471 143.865784 96.833656 144.010284 122.633263 144.025085 91.403786 145.085678 308.391815 146.059525 639.874878 147.063232 217.580887 147.08136 131.983047 156.078583 302.128235 157.080612 82.186691 160.075485 2888.18457 160.088333 107.755775 167.072205 158.105942 168.080444 420.00824 175.110703 195.565872 182.096664 249.34874 196.114029 97.7239 204.080688 102.758759 205.085999 242.057663 206.094757 86.352852 212.145081 143.359772 218.095795 921.035095 219.10144 242.085861 220.112244 1876.323242 221.115097 351.526093 230.096649 746.71875 231.102036 453.99472 232.111465 377.260315 233.083313 1719.086182 233.114044 154.171692 234.091095 786.536072 235.097565 844.185486 236.106995 5925.030762 246.091171 2404.953857 248.107132 13585.925781 248.118698 169.256653 249.101425 93.039986 249.12645 212.58342 260.107056 650.236206 261.113525 257.807617 262.122375 593.855469 263.128113 101.888733 264.102264 578.950867 265.10965 876.409485 266.110565 173.221268 274.123444 423.462158 275.130737 373.013641 289.146637 162.394104 300.176605 102.852562 318.18515 14583.202148 318.206024 188.154358 319.199402 93.570869 336.19574 6483.321777 336.208984 189.889679 END IONS BEGIN IONS TITLE=CCMSLIB00016269333 PEPMASS=460.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SLV-330 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C(NS(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C22H26ClN5O2S/c1-24-22(26-31(29,30)27-14-6-3-7-15-27)28-16-20(17-8-4-2-5-9-17)21(25-28)18-10-12-19(23)13-11-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3,(H,24,26) INCHIAUX=VXVYAAXIGIEBPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269333 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269333 SCANS=5441 42.037769 274.720032 45.978298 466.443878 55.055687 188.351761 56.052059 370.213837 57.047249 6534.739258 69.046295 2432.974854 69.072189 118.548119 77.040283 1767.885864 84.081917 5973.334473 86.097557 6691.459473 86.107018 129.989578 89.039124 377.998962 90.04776 237.949966 91.054977 11672.188477 91.069939 61.55864 93.069839 159.756012 102.996727 21850.476562 103.007362 185.135315 103.054588 1044.102661 104.050079 5815.413086 104.062416 179.147675 104.992729 217.982346 105.044922 87.439217 110.998665 310.211395 115.054794 14494.083984 116.050545 750.149719 117.057648 4433.174316 118.051979 106.215843 118.065552 11296.327148 118.077278 136.902267 119.060814 822.654907 120.080742 1747.976074 121.007286 264.499878 125.002571 146.358566 125.015182 4169.320312 125.024117 172.204193 127.011589 342.53299 128.049484 6722.702637 128.057251 156.3573 128.064148 75.891861 129.007614 69.576912 129.043762 89.388748 130.066528 121.141876 133.075897 82.974174 137.015274 410.702209 138.010193 5935.275879 139.004471 172.955551 140.006821 354.763916 141.001328 76.879944 143.06012 356.446594 144.069199 962.5896 145.075836 4611.062012 146.059097 359.899628 148.016266 178.383377 148.042831 1081.712891 149.015076 19095.333984 149.022156 203.882294 149.035782 82.117928 150.010269 147.106308 151.012558 2084.134766 152.025894 3509.235107 153.021942 573.119385 154.023407 421.245544 155.020935 129.5056 159.093292 623.682617 165.070312 715.079102 165.09169 88.276718 166.073624 131.628922 178.076553 265.671478 179.037598 141.794083 190.074722 204.548523 191.085037 3918.522461 192.08194 937.713318 192.093018 25993.601562 192.105881 201.008011 193.088776 4399.195312 193.108047 249.18251 199.030319 294.310944 201.045593 234.385666 203.070007 65.654091 204.078064 467.039032 212.039093 670.816589 213.045975 171.150482 219.091476 630.125916 220.099289 543.589417 221.100464 110.533363 226.044128 225.82991 227.049911 4886.592285 227.062195 14026.915039 228.056732 3282.364014 229.046234 518.355591 230.05368 458.593597 238.042267 104.588074 240.055878 85.169136 253.05484 109.27626 254.05687 190.560486 254.062592 186.078033 255.016998 132.863022 255.050903 201.76329 255.068329 159979.484375 255.087662 6864.937012 255.201614 70.490311 255.532471 273.850464 255.541962 457.962189 257.085083 3692.5896 258.064148 88.849701 258.095612 72.158936 259.080994 774.215393 273.07959 127.895294 282.079224 2255.214844 294.081482 169.886261 296.093842 473.21463 297.096161 211.247604 311.104156 264.473907 312.11203 135.469894 313.119598 172.9207 345.059021 158.237366 346.043335 72.524017 357.057281 208.632645 374.861969 65.30883 375.067963 23864.705078 END IONS BEGIN IONS TITLE=CCMSLIB00016269334 PEPMASS=561.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DMP-728 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O INCHI=InChI=1S/C25H36N8O7/c1-3-16-24(40)33(2)18(8-5-9-28-25(26)27)23(39)30-13-19(34)31-17(11-20(35)36)22(38)29-12-14-6-4-7-15(10-14)21(37)32-16/h4,6-7,10,16-18H,3,5,8-9,11-13H2,1-2H3,(H,29,38)(H,30,39)(H,31,34)(H,32,37)(H,35,36)(H4,26,27,28) INCHIAUX=JWRYVLUXFOYZCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269334 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269334 SCANS=5442 42.034626 104.746971 43.055378 58.203396 44.049973 75.365608 58.064888 166.800079 59.047165 66.225479 60.055489 231.864136 69.044952 57.321133 69.057175 43.962482 70.028473 231.562836 70.065063 9875.459961 70.073792 72.283684 71.049538 385.091736 81.034058 84.563347 81.050758 57.359833 82.065239 149.158875 84.080452 6940.251465 85.075958 1062.583618 86.097435 69.939491 88.03933 283.873077 94.066772 40.090401 95.060982 141.304825 97.076447 167.642059 98.060501 187.637787 99.09201 46.716427 101.034721 53.260231 101.071465 45.37479 101.107666 236.519073 102.091118 846.68335 106.064369 42.608158 109.075386 336.416229 110.060623 47.713268 110.098312 54.373337 111.09166 727.99353 111.099342 104.292152 112.07563 517.544006 112.086784 4082.415771 113.070129 140.225418 113.075989 42.815556 115.085793 93.53344 119.049355 147.698685 126.101608 1068.078003 127.049355 265.820465 127.086334 274.199188 127.098694 73.428589 128.068298 81.489761 128.118103 50.045364 129.10231 1727.444458 130.087448 56.29414 130.097961 59.223347 134.060059 2670.182617 135.044128 376.528076 138.064911 43.373909 138.070709 42.577721 139.084885 173.981415 141.102341 245.379639 143.129166 722.67627 144.044785 66.072838 145.062958 172.940796 151.087357 90.612724 151.099564 40.841896 154.097687 470.967194 155.081207 133.127365 158.090851 42.627396 160.074539 158.785385 167.081833 39.570087 168.112595 72.583824 169.0961 119.037102 171.123886 1113.209717 172.119598 82.388161 174.054749 185.980377 174.09024 146.704849 178.133484 221.165558 183.125122 348.450134 185.093323 375.582123 189.135284 206.878448 191.081039 157.006302 191.117691 166.981186 193.109695 67.270927 194.091812 71.642708 197.128082 138.181503 201.101807 65.148972 204.064835 62.880394 213.087448 378.667725 219.113571 361.470673 228.144333 99.269135 229.129562 88.575684 249.089767 218.467438 254.162338 175.663803 266.112793 92.510307 306.107635 58.528374 306.141876 156.660294 306.147705 213.865601 326.144073 153.402588 326.154297 67.08252 328.213074 49.909679 334.138123 94.799461 343.173035 160.412704 345.146088 44.440952 345.154449 203.258438 346.140411 51.125217 363.166626 2579.195801 372.207214 96.477882 373.150208 99.367744 389.230713 421.216705 391.154633 100.456856 391.162872 634.529358 400.199615 120.258438 401.143646 55.443508 415.20401 41.65321 443.20401 512.984009 452.193573 47.623482 458.214264 932.30896 459.201813 77.979347 459.223694 85.228683 459.246796 41.209106 463.279236 47.739407 474.235474 229.653641 475.240723 382.83551 476.221436 97.786461 484.220947 69.661003 499.22757 111.516876 500.260437 100.635101 501.270416 82.79055 502.232269 448.119904 516.25708 3406.818115 517.292297 67.822014 518.254578 48.35643 519.25946 194.276428 526.245239 66.923569 533.238342 41.49675 533.283691 1546.160645 543.267639 235.553177 544.251282 2052.714355 561.24115 124.508759 561.27832 10404.294922 561.312988 39.911213 562.310852 89.445786 END IONS BEGIN IONS TITLE=CCMSLIB00016269335 PEPMASS=320.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dalcotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1 INCHI=InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22) INCHIAUX=SVCQBXMFONNZHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269335 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269335 SCANS=5443 39.0233 228.994171 39.397549 23.737101 41.03928 328.584015 42.033928 279.615814 44.049801 8737.912109 46.06488 318.032867 56.013119 3164.627197 56.049751 6496.881348 58.065716 1320.844971 65.039009 716.415344 70.064026 118.63707 72.04454 286.414642 77.038689 8317.827148 77.933578 21.975056 79.054245 6364.138184 81.034416 194.757385 82.028976 891.4422 84.04422 1554.948853 84.080788 9154.388672 86.096535 418.374664 91.054161 16118.3125 92.049286 641.018616 93.033844 234.78186 93.070122 3343.87915 94.065292 138.568802 95.051186 362.812408 101.071335 351.139435 103.05336 483.052643 105.032722 318.204681 105.04348 12.259719 105.069092 1265.902344 106.026459 41.832428 106.064941 27705.410156 106.076775 213.803375 107.049217 28686.125 107.057381 248.101334 107.458031 23.551208 107.793167 50.58865 109.064575 1732.836792 112.039368 107.210434 115.053902 995.037476 116.063538 99.071495 117.06974 1437.690674 119.049599 430.866333 119.085609 2573.992188 119.097076 93.509705 120.044464 2511.557373 121.065063 3447.082275 129.070511 589.025696 129.102203 15738.782227 129.118118 40.425598 129.125244 162.992584 132.044327 641.421936 132.083115 299.549622 133.0289 839.170837 133.045975 123.666695 133.052444 3221.600098 133.064377 214.744232 134.060013 12528.830078 134.075134 372.825012 134.097031 1299.59082 134.439224 12.785344 142.066422 60.094688 144.045425 358.63559 144.080246 231.868607 145.065216 640.207031 146.059998 874.097412 147.080994 5912.310059 148.038147 390.01297 149.051849 147.778778 149.095642 494.602631 162.041321 51.788815 162.055023 25692.023438 162.065552 146.625031 162.091583 5280.500488 171.871201 12.253065 190.086456 33900.933594 190.103729 150.694626 190.804382 17.790197 191.071823 35.320305 192.138458 4488.120117 193.144928 477.970612 235.144485 6284.186035 236.164505 77.890114 249.196701 7395.393066 249.215393 54.030949 275.175598 8745.87793 275.190735 42.601913 302.223877 149.467239 303.221619 53.196472 320.233215 15033.15625 320.249878 50.715603 END IONS BEGIN IONS TITLE=CCMSLIB00016269336 PEPMASS=259.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PRINOXODAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1Cc2c(ccc(C3=NNC(=O)CC3)c2)NC1=O INCHI=InChI=1S/C13H14N4O2/c1-17-7-9-6-8(2-3-10(9)14-13(17)19)11-4-5-12(18)16-15-11/h2-3,6H,4-5,7H2,1H3,(H,14,19)(H,16,18) INCHIAUX=SUCNEHPNQBBVHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269336 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269336 SCANS=5444 91.054459 105.749115 106.063484 147.880432 131.059418 154.240341 131.072678 210.792511 157.040146 85.805397 202.097183 1664.163574 228.072327 170.112549 259.119019 339.048065 END IONS BEGIN IONS TITLE=CCMSLIB00016269337 PEPMASS=353.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betoxycaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1c(N)cc(C(=O)OCCOCCN(CC)CC)cc1 INCHI=InChI=1S/C19H32N2O4/c1-4-7-11-24-18-9-8-16(15-17(18)20)19(22)25-14-13-23-12-10-21(5-2)6-3/h8-9,15H,4-7,10-14,20H2,1-3H3 INCHIAUX=CXYOBRKOFHQONJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269337 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269337 SCANS=5445 39.42944 11.40916 42.03442 137.194687 44.049828 6390.593262 44.055454 73.958763 45.034626 37.684925 53.038975 273.014496 55.693863 69.236534 57.056469 76.569443 57.070232 162.401871 58.065105 158.057556 70.064644 443.476624 70.071899 44.015282 72.080727 12287.063477 72.089203 92.257118 74.095757 93.475418 80.049263 3326.582275 80.056221 168.396042 80.060394 13.737653 85.088127 129.305023 86.096138 1270.677246 91.051521 53.156288 91.055725 51.875813 98.09362 55.787521 100.076477 436.979126 100.111938 25792.658203 100.116791 51.288197 100.122498 112.057434 100.129532 19.06888 100.193153 17.731852 100.643845 19.119511 101.109039 110.214661 101.667 11.558049 106.028168 38.876301 106.065369 57.268185 107.073204 104.278534 108.044235 7618.912109 108.057251 32.417896 114.090782 199.90773 116.104797 69.142212 119.051605 59.802441 126.054932 587.930603 135.029449 44.446465 136.006454 45.470863 136.023575 78.441338 136.039215 18810.173828 136.052338 106.811249 136.059753 33.744564 136.978119 18.888681 137.034882 50.920063 144.138046 307.163147 164.102158 65.105919 179.058487 119.840179 180.065216 3304.225098 180.551529 31.924288 180.600937 10.541034 181.064087 183.980286 192.101776 7654.925781 192.942184 29.327682 236.128403 3338.509277 236.1604 35.473347 353.243713 982.359253 END IONS BEGIN IONS TITLE=CCMSLIB00016269338 PEPMASS=416.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK163090 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3cc(N4CCNC4=O)ccc3)CC1)ccc2 INCHI=InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31) INCHIAUX=ANGUXJDGJCHGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269338 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269338 SCANS=5446 42.034595 265.884979 70.065094 2308.686035 70.073982 41.246979 97.075172 289.382599 117.056732 194.151154 117.061829 58.63134 118.063934 800.749695 130.065445 124.305969 133.087692 81.272202 142.064774 112.069893 144.080948 259.692932 146.097275 161.626587 169.077225 349.584351 171.091476 3250.546143 171.102097 44.412441 183.092636 314.255371 185.106628 307.031769 189.102982 813.415527 197.10788 652.609924 198.10141 138.225174 199.12233 207.398087 211.120575 43.954163 215.120163 208.704773 225.125549 175.349655 227.140884 541.926514 232.144394 94.188377 240.149261 3774.191162 244.145355 112.574478 373.199219 68.898003 416.24472 7031.698242 END IONS BEGIN IONS TITLE=CCMSLIB00016269339 PEPMASS=424.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pradefovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269339 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269339 SCANS=5447 90.994339 247.714233 94.988899 185.871323 115.053894 25145.875 115.06575 497.737305 115.91143 21.583485 116.036514 81.873344 116.06179 31865.638672 116.074188 164.193817 116.625008 20.942982 116.804871 26.052166 116.912048 11.845334 116.933006 30.436476 125.014732 232.603256 133.064865 371.248108 135.067368 66.69117 136.061356 474.32901 143.060074 895.509583 145.049622 76.632935 147.065628 66.145599 149.011322 200.134842 150.99649 31.234602 151.030869 40903.378906 151.044739 137.642303 153.027542 5849.147461 153.038345 130.00119 162.077072 2294.400879 192.087387 2538.76416 208.083633 46.065689 226.049438 981.083984 238.047531 140.626831 256.059357 8613.147461 274.070129 1238.295776 286.074951 67.481659 424.093109 1626.544922 426.0896 396.332703 END IONS BEGIN IONS TITLE=CCMSLIB00016269340 PEPMASS=326.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL303703 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C(=O)c2c(cc(C#N)cc2)C(Oc2n[nH]c(=O)cc2)C1O INCHI=InChI=1S/C17H15N3O4/c1-17(2)15(22)10-4-3-9(8-18)7-11(10)14(16(17)23)24-13-6-5-12(21)19-20-13/h3-7,14,16,23H,1-2H3,(H,19,21) INCHIAUX=FZOZPCFRJGWQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269340 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269340 SCANS=5448 67.028664 838.053162 68.012428 134.784256 85.039787 860.048462 95.02446 632.887695 113.034485 19132.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016269341 PEPMASS=307.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CIPROQUAZONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(CC1CC1)c(=O)nc2-c1ccccc1 INCHI=InChI=1S/C19H18N2O2/c1-23-15-9-10-17-16(11-15)18(14-5-3-2-4-6-14)20-19(22)21(17)12-13-7-8-13/h2-6,9-11,13H,7-8,12H2,1H3 INCHIAUX=VAFNJIFAZJWWNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269341 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269341 SCANS=5449 35.999367 44.134827 39.02322 80.562408 51.023289 261.253571 53.037678 235.09021 55.054394 3941.1875 77.038399 4828.236816 77.045212 58.176514 79.041107 178.402939 80.043556 78.215111 94.065491 92.886978 95.048775 348.29129 104.049423 5041.041504 104.057037 59.786572 105.033157 649.636719 105.044029 56.249474 108.053101 60.874855 120.043724 343.943024 122.06012 354.935883 130.029343 126.724487 130.038864 60.804668 130.063934 108.805817 147.054977 3562.740234 147.065094 74.524117 150.053604 80.697075 154.062759 88.978111 166.06488 50.97477 167.072128 131.226273 175.050934 395.270203 181.079102 86.070335 182.076736 102.428566 182.084167 431.625244 192.067459 78.564888 196.075317 282.039246 209.070297 244.013443 210.078506 1793.971069 210.090363 182.989349 220.06424 74.196075 221.071579 1224.338989 225.101364 133.909668 235.086807 1570.330933 237.064468 219.553818 238.074478 737.627197 239.119781 79.093948 253.027557 54.366673 253.058411 59.137531 253.096985 43011.34375 253.115753 409.070984 253.745972 13.734 254.36763 22.183422 254.422791 29.974756 254.569748 30.2325 265.096497 545.099609 307.143951 1528.684326 END IONS BEGIN IONS TITLE=CCMSLIB00016269342 PEPMASS=510.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-232798 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)C(C)C)C3)C2)c1cc(F)ccc1 INCHI=InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-11-28-27(17-33)31-19(3)35(28)25-15-23-8-9-24(16-25)34(23)13-10-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36) INCHIAUX=QETUKYDWZIRTEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269342 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269342 SCANS=5450 39.02071 80.095444 55.053509 121.295143 60.042778 123.684769 67.052177 123.667992 68.048355 54.290066 70.063614 84.016296 72.042877 46.847092 77.037849 126.328629 79.052574 108.138237 80.048584 239.845291 82.064079 702.984802 84.080475 146.82254 85.082039 43.254848 91.053215 466.738556 93.06916 1434.075562 95.085388 212.503235 97.042992 130.038361 109.0448 264.887939 110.09581 3875.20874 110.11026 14.730942 115.053894 832.704529 115.060425 78.534874 121.076248 283.742615 122.096184 1268.528809 124.04454 88.911308 124.055229 22306.816406 124.069153 196.431046 124.111603 1382.986938 124.120567 95.665298 124.891365 18.990955 125.203781 11.649297 133.044907 467.04425 135.060242 20750.828125 135.074783 147.564026 135.397385 15.914626 136.077637 25.152712 138.127411 219.887283 150.070282 199.121567 152.087372 651.841858 166.066605 2959.824707 166.074936 86.299568 194.097641 30746.509766 194.114304 208.889069 194.501617 31.266479 194.510376 17.716829 194.860886 10.928534 194.895828 15.599504 194.991013 12.197999 195.568817 36.125397 195.782913 12.753884 196.097305 27.588564 196.757675 32.347729 197.314438 12.728946 208.144028 93.947838 244.14949 1781.08728 275.153778 83.054153 303.186768 12938.991211 303.200714 23.743427 303.210846 84.89959 304.183441 15.796319 329.227631 134.143204 329.235046 34.102436 510.327179 214.910492 END IONS BEGIN IONS TITLE=CCMSLIB00016269343 PEPMASS=508.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12852913 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1 INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36) INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269343 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269343 SCANS=5451 44.047264 207.472656 55.052658 489.95459 56.047619 149.686432 67.040756 582.49707 67.052917 399.892853 77.037872 1712.141724 80.049026 560.991089 82.0644 17946.265625 82.074875 340.607727 83.071884 113.006439 84.044273 1259.827271 84.079987 1338.594849 96.081413 104.547165 102.045731 70.899315 103.053642 6522.17334 103.074631 18.926634 104.06115 1230.512207 105.044533 60.214184 108.08078 66.755051 113.015259 156.726273 122.059921 336.393188 123.986847 56.194908 130.066437 58.319164 133.076279 186.637985 136.076248 116.542725 138.020172 93.766777 138.091217 131.825134 138.95639 94.476219 138.988068 66.084198 139.030807 238689.21875 139.044952 8903.44043 139.114197 52.674065 139.373306 605.442932 139.380676 634.072632 139.424637 19.78801 139.712952 19.479958 139.728973 21.936457 139.866852 41.559959 139.891953 15.313751 139.9077 26.907978 139.919357 107.444603 139.933868 22.50592 139.97998 124.544464 140.082474 10.146667 140.117996 54.424385 140.23616 112.066154 140.25972 74.312447 140.291641 20.124165 140.383926 12.934379 140.399063 12.07487 140.471649 34.62352 140.513977 46.276657 140.598511 37.323521 140.799545 38.248466 140.863403 25.384714 140.965149 40.78751 141.027756 32183.996094 141.034409 145.213074 141.04306 226.081558 141.065613 49.136726 141.091202 30.7486 141.948425 35.640549 142.201981 10.805976 143.255234 13.302318 145.076691 92.516449 148.086044 1331.060303 153.047287 10.654203 168.057007 294.617493 170.050186 71.051376 174.102127 67.894852 186.103455 444.399017 193.07666 137.035263 194.073395 116.797951 200.120193 195.107895 220.089111 6330.828125 221.105438 69.733849 222.086319 1611.512573 222.104156 9518.766602 222.11496 48.275635 223.381882 37.180885 224.101501 1827.410156 286.112518 481.139404 287.118286 59.518227 296.138763 124.173508 297.136108 223.729477 298.157257 1025.177734 299.148254 39.383099 299.158356 128.656342 305.136993 144.783585 311.15329 51.740696 325.165466 1585.068237 339.159485 71.101318 397.143951 194.246811 451.189148 15558.96875 451.211212 142.628906 452.939117 30.339077 464.192932 14.949612 465.205048 7272.107422 480.216644 8263.404297 480.237244 102.851387 481.205383 42.767239 482.238495 144.334717 508.222626 8558.185547 510.26181 21.226557 511.812317 24.753363 END IONS BEGIN IONS TITLE=CCMSLIB00016269344 PEPMASS=473.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bometolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1 INCHI=InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30) INCHIAUX=IXJJPGSXJXQFGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269344 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269344 SCANS=5452 57.031765 352.274353 70.063583 445.904755 79.05278 1168.758545 86.059166 702.199402 88.075157 1241.236328 91.053154 846.758972 102.045013 126.884697 103.053329 1688.310547 105.069214 8390.230469 107.049294 1173.405762 118.04155 1981.190308 120.056641 1544.255859 122.071648 466.527985 132.056488 440.254028 133.05191 69.566109 133.064255 4700.466797 134.072388 5126.060547 135.043549 1945.663208 149.059296 616.579163 149.08432 280.518494 150.055817 97.437271 150.067398 17370.347656 164.083267 1388.842773 165.090973 53555.660156 165.107727 301.545563 180.102234 1601.683228 222.151108 310.830292 238.143372 1315.266846 260.089905 481.955505 303.13443 236.39473 473.228821 1635.341309 END IONS BEGIN IONS TITLE=CCMSLIB00016269346 PEPMASS=310.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ketotifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1 INCHI=InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 INCHIAUX=ZCVMWBYGMWKGHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269346 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269346 SCANS=5454 41.037041 248.878281 42.031765 1767.160645 42.038296 46.779095 44.047428 4734.102539 44.977219 726.22467 51.020485 60.932995 53.037182 407.796692 54.032856 441.019867 54.046097 40.993454 55.040306 669.07074 55.052544 731.321838 58.063404 880.92749 58.993725 241.601135 67.040459 687.740112 67.05307 1317.789673 68.048302 3228.221191 69.069077 483.513123 70.064125 2009.757812 70.99379 84.680527 72.079613 138.544159 77.037544 1201.864624 78.046104 78.445305 79.053284 2882.076416 79.058372 162.808441 80.04882 1618.23938 81.056473 4405.081543 82.064156 12788.772461 83.047165 103.063843 84.043114 45.470989 84.079796 207.961151 91.053993 2934.973877 91.060486 214.509537 94.064476 5494.07666 95.072647 176.058792 96.066071 79.334618 96.080101 73141.078125 96.091812 721.217285 97.010033 6324.17041 97.019142 114.994041 97.077148 226.546875 97.0877 8741.37793 97.101349 118.870468 98.059425 138.335312 103.054138 523.383667 105.032631 150.383057 105.069557 748.648621 109.010231 656.958557 110.990196 1111.458252 110.999893 73.688583 111.025841 1501.111084 112.077248 151.684631 115.054016 3188.128662 117.069916 1840.667603 119.049248 158.318848 121.009621 360.424164 123.026031 1377.505127 124.074783 160.825211 125.004898 393.898315 127.054268 890.396057 128.061966 1805.495117 129.069931 4405.834473 129.079575 67.818657 129.087662 97.763359 135.02565 692.952942 137.005371 338.977966 139.021851 190.492661 141.06929 3489.144775 141.083237 90.664177 145.064148 341.844971 149.042236 80.069115 152.06221 1171.182495 152.08136 49.336605 155.059143 150.523529 155.085754 1901.220581 157.101837 68.399605 161.041046 134.203094 164.052307 150.889587 165.069885 1639.032837 169.065216 102.992569 170.097351 91.644142 171.025681 230.93454 178.067276 89.831779 178.078308 2266.739746 179.073105 69.652031 183.080139 229.723312 184.034149 2543.798584 184.04686 72.895912 185.051773 167.768631 185.118591 37.571835 189.069611 477.254059 190.078629 1080.426147 191.085907 1167.391724 196.111343 67.930061 197.041748 3598.449219 197.120422 190.119064 198.126678 409.172943 202.076736 698.825317 203.084808 1033.186157 205.100494 2474.506104 208.036072 533.049927 209.042603 828.107971 211.057693 1610.438843 213.036926 5642.407227 213.049973 234.927216 213.116623 77.602921 215.086197 814.508728 218.109741 121.3769 219.080399 160.653656 220.086029 201.823288 221.042618 1871.430542 223.058685 1341.956421 225.039642 45.186115 226.041367 182.354263 227.085052 77.661064 233.097992 109.572884 234.049683 1952.747314 234.106293 70.979523 234.130539 70.979523 237.036591 518.24054 237.072128 606.833984 239.08905 993.302185 239.112411 47.972778 247.056717 373.246735 249.073975 2134.770752 250.044693 2098.287598 251.05159 554.502197 253.066391 848.122742 255.068802 106.257851 258.128357 73.120468 261.072571 169.353928 264.06131 171.118378 265.068939 848.277344 267.084106 889.379333 267.108826 97.207275 278.093903 85.364777 279.081757 161.164429 282.131042 338.635803 283.13916 43.688801 292.114105 1062.473389 308.10965 112.046211 310.059479 60.132603 310.126373 17682.021484 312.12381 375.616028 END IONS BEGIN IONS TITLE=CCMSLIB00016269347 PEPMASS=442.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one [CCS=215.143]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C23H28F3N3O/c24-23(25,26)18-5-3-6-19(17-18)28-15-13-27(14-16-28)10-1-2-11-29-12-9-20-21(29)7-4-8-22(20)30/h3,5-6,9,12,17H,1-2,4,7-8,10-11,13-16H2 INCHIAUX=VINZTAFOBOTISG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269347 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269347 SCANS=5455 173.105927 12.757714 442.206146 80.142136 442.21286 41.469212 END IONS BEGIN IONS TITLE=CCMSLIB00016269348 PEPMASS=374.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=prochlorperazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3 INCHIAUX=WIKYUJGCLQQFNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269348 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269348 SCANS=5456 42.031387 1776.451538 43.05172 61.62611 44.047791 318.123627 56.047668 747.805847 58.06374 470.192596 70.052948 54.540268 70.063873 47944.804688 70.074341 597.479797 70.202766 19.068932 70.306717 55.691376 70.556488 11.017982 70.567001 21.97858 70.622154 11.39145 70.935577 27.21036 71.048859 20.49806 71.061043 201.149719 71.248962 42.835434 71.28817 30.50699 71.710968 22.269758 82.064537 168.892578 83.058556 57.043907 84.08007 1057.34436 85.07473 233.600555 86.095703 730.699097 96.080841 113.089149 97.074997 300.623383 98.083298 4247.28418 98.09568 1740.458252 98.102043 52.944988 99.082321 71.514824 100.112442 202.601578 101.106689 139.747604 106.063759 69.000717 111.092857 107.390968 112.101784 83.968933 113.04837 17.943882 113.098381 82.024956 113.10688 30356.457031 113.120483 293.350098 113.127701 26.719795 113.700584 21.471857 113.787071 10.155955 114.31736 35.110786 117.066879 63.72123 126.11515 58.834076 127.12336 204.584549 141.138657 18205.84375 141.149506 138.370667 141.154404 42.421989 142.133911 118.24012 201.032562 50.376396 206.096649 37.864773 210.035599 63.636803 211.044571 383.821991 214.04158 1286.959839 214.062607 56.94315 215.050064 14.471617 233.006165 248.588943 235.005035 87.725258 238.067963 34.408798 239.076141 2008.127808 240.057602 30.325092 241.064529 338.134369 245.963409 61.732014 246.014328 4180.973633 258.014587 57.801247 274.044006 1054.162476 274.056671 50.725456 276.042908 150.209961 374.144623 3601.549072 375.150513 272.489899 375.168579 98.223946 END IONS BEGIN IONS TITLE=CCMSLIB00016269349 PEPMASS=403.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162770 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1ccc(C=CCC(NC(=O)c2ccccc2)C(=O)O)cc1)c1ncccn1 INCHI=InChI=1S/C23H22N4O3/c1-27(23-24-15-6-16-25-23)19-13-11-17(12-14-19)7-5-10-20(22(29)30)26-21(28)18-8-3-2-4-9-18/h2-9,11-16,20H,10H2,1H3,(H,26,28)(H,29,30) INCHIAUX=OBHHNKJDEDCREK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269349 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269349 SCANS=5457 68.047844 174.908951 77.037727 11313.810547 77.047661 326.150269 79.028801 60.173359 81.043442 130.531235 95.048355 583.201782 103.053902 153.498596 105.033058 34319.003906 105.045311 329.849945 105.452614 44.095146 106.11689 17.638771 108.055023 364.840973 110.072357 103.244194 115.053757 1275.029907 117.069527 1822.925903 117.082581 59.470734 118.064194 105.935364 122.059441 237.399628 129.069229 292.19696 131.072922 664.03418 132.053741 90.270508 143.073883 221.171234 146.07135 78.586281 146.09639 832.260803 147.079697 254.257477 156.081711 75.590248 160.085449 169.111282 168.081085 44.127838 174.052399 65.501938 184.087692 347.595947 186.102234 290.694122 198.101151 105.926674 208.085846 319.314484 210.102463 1589.471802 214.096161 66.584724 220.086578 360.460815 221.094849 869.23938 224.118149 4564.922852 225.146011 33.657707 236.118408 4327.860352 238.132645 866.930115 253.144455 1251.774536 254.084976 27.479887 254.12706 69.807144 265.115021 56.155979 282.122589 434.292847 298.134796 83.170349 359.189484 78.514755 403.177673 569.188416 END IONS BEGIN IONS TITLE=CCMSLIB00016269350 PEPMASS=450.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162756 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl INCHI=InChI=1S/C24H24ClN5O2/c1-26-23(32)21(29-22(31)19-8-3-4-9-20(19)25)10-5-7-17-11-13-18(14-12-17)30(2)24-27-15-6-16-28-24/h3-9,11-16,21H,10H2,1-2H3,(H,26,32)(H,29,31) INCHIAUX=IZZGUTZVMPKCDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269350 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269350 SCANS=5458 44.011353 141.644073 68.048317 250.614273 75.02195 85.972748 77.037079 113.49929 79.028511 149.157639 81.043571 85.262085 91.053703 113.09977 93.032272 174.307022 106.039322 90.400261 108.055565 167.495331 109.075645 504.771667 110.998817 1278.800537 112.996872 295.489655 113.015556 145.132935 115.053459 348.265564 115.056763 99.829575 117.069763 992.411682 118.06398 152.206146 124.048035 67.688889 125.015549 97.13002 125.024849 22.609171 128.061584 83.374924 129.009369 139.342758 129.069839 72.408112 129.078247 48.363331 130.065125 66.997688 131.072327 98.374329 134.069122 72.346581 138.011917 75.284836 138.92453 24.283228 138.994171 22997.966797 139.005905 566.952148 139.012146 21.940935 140.02623 146.314575 140.043182 31.606079 140.991516 3464.839355 141.071457 131.124161 143.009048 14.780289 144.081635 73.683075 145.088226 79.394783 146.096878 582.300537 147.079086 140.428818 147.353958 33.216663 154.066025 58.695431 155.073929 70.769707 156.021347 1255.053711 157.088821 187.349747 158.017715 201.091492 170.069778 101.131287 180.08136 74.475204 181.075104 138.787582 186.103287 125.053589 190.04245 154.181168 192.036972 80.249283 195.090012 35.047279 198.104004 600.113586 206.03653 376.221771 208.014877 78.184662 208.035187 64.992645 208.084946 159.265259 208.093979 12.124995 209.094833 347.133148 210.101486 653.235168 220.087128 763.482849 221.094238 1283.753052 223.108566 148.860291 224.118317 5645.273926 225.112625 22.491682 234.031006 50.012177 236.118164 17280.990234 236.135223 208.324188 237.222168 13.999891 237.32753 28.341328 237.708679 11.717042 237.774841 32.095886 239.13913 115.409096 250.093735 57.32156 252.139511 85.025375 253.144333 131.119278 254.12262 60.431133 254.128876 205.504196 264.112762 346.084229 264.122742 45.904243 265.072784 59.760323 267.098999 34.036835 278.140717 11.201347 282.122284 736.937256 283.12851 58.831284 295.15274 51.238167 295.16037 132.790802 332.09317 76.933174 346.111664 112.651596 348.12381 33.951855 359.111542 51.869884 373.121307 95.80703 374.130463 17.941008 375.137573 989.797607 377.134796 260.318848 391.132477 1684.383301 391.146393 10.201344 419.125641 443.015594 421.12088 43.480614 1273.269531 35.588253 END IONS BEGIN IONS TITLE=CCMSLIB00016269351 PEPMASS=363.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aliconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(C(=Cc2c(Cl)cc(Cl)cc2)Cn2ccnc2)cc1 INCHI=InChI=1S/C18H13Cl3N2/c19-16-4-1-13(2-5-16)15(11-23-8-7-22-12-23)9-14-3-6-17(20)10-18(14)21/h1-10,12H,11H2 INCHIAUX=WNGFKUOERJDDIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269351 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269351 SCANS=5459 69.043518 366.019836 125.014702 1214.153198 149.015381 2069.690186 151.012466 314.902405 158.975372 265.386627 182.97644 5237.080566 184.97316 1286.84314 189.069855 771.165955 199.032028 63.17083 225.046188 23846.826172 225.061615 44.583134 225.077667 70.492706 226.036774 40.377262 226.48288 42.4408 227.061874 59.318615 259.007324 3050.61084 260.015472 40764.269531 260.03598 166.033539 260.495392 15.323316 260.930603 13.39968 261.003143 414.123413 261.5383 21.817917 261.649994 48.700462 262.01236 10247.458008 262.023071 88.575188 263.169952 42.901344 279.962921 217.806519 294.983521 4710.862305 294.995453 122.95694 295.980103 189.579987 296.981934 2224.207275 END IONS BEGIN IONS TITLE=CCMSLIB00016269352 PEPMASS=334.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1173103-84-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C15H15N3O2S2/c1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h4-9H,1-3H3 INCHIAUX=KSAUCBGUWGWPDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269352 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269352 SCANS=5460 39.020264 57.772781 41.036205 57.148685 42.03162 480.283081 51.021011 134.448593 57.98608 50.65279 58.992065 35.821674 64.017059 166.061523 65.037537 368.954254 66.032791 233.976746 66.046875 58.082027 67.028221 300.4664 67.053123 178.47673 74.989456 115.016716 77.037537 534.44751 78.03315 1438.440796 79.052536 18.761166 80.048477 393.923645 82.064026 480.708679 86.004013 25.190809 92.048576 719.767151 93.044395 188.435196 94.064583 227.901001 97.010498 42.251472 103.041199 66.711014 104.025711 52.653461 104.04937 96.816483 105.04496 460.295074 107.06002 2285.114502 107.073914 70.44239 109.009827 158.600433 109.074875 707.778381 109.083076 106.698898 110.073479 82.377106 116.050041 279.58847 119.060486 1495.294922 119.066368 32.471901 119.072685 36.660553 121.07592 421.867249 125.004166 121.869545 125.07016 555.38147 129.045181 32.701435 130.040833 108.077545 131.047897 212.978912 133.063812 70.798721 134.071198 158.868118 137.070618 1559.022827 142.053101 442.684692 143.052841 55.858528 146.070877 2653.65918 147.079147 3352.094482 148.102966 36.362621 151.032486 443.118408 151.992508 43.499962 152.017456 54.172718 160.086426 563.526001 162.067017 321.604614 165.047119 155.269409 176.041138 60.540741 178.042587 854.930298 180.039474 82.17054 181.074463 105.457771 182.083344 237.712509 184.099899 105.103439 185.03804 487.008148 192.058456 203.574738 193.066589 1779.957886 193.092056 54.817425 195.094818 103.842476 196.099808 1031.468384 197.09845 49.06052 197.106552 1202.067383 207.080032 810.9198 208.055359 63.426842 208.088211 72.63015 210.032959 186.863098 221.092636 54.218567 222.10257 13963.082031 222.117325 81.050224 222.695236 31.801638 222.907578 17.674337 223.096878 79.843575 223.12793 40.371307 223.404984 24.51782 224.130341 34.137333 242.074753 53.02346 256.020203 106.96637 286.0979 37.135426 287.072418 12154.205078 287.088898 24.747358 288.114349 11.875648 288.525818 13.05779 334.067169 1395.410522 END IONS BEGIN IONS TITLE=CCMSLIB00016269353 PEPMASS=484.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=127063-08-5 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1 INCHI=InChI=1S/C27H34N2O5/c1-5-8-22(20-13-9-18(4)10-14-20)28-26(33)29-24(32)27(6-2,7-3)25(29)34-21-15-11-19(12-16-21)17-23(30)31/h9-16,22,25H,5-8,17H2,1-4H3,(H,28,33)(H,30,31) INCHIAUX=KGAREWFAONZBOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269353 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269353 SCANS=5461 56.047649 394.049957 79.053452 916.639954 95.085052 101.404305 98.096115 5356.109863 99.018196 1002.741943 103.053627 323.053528 105.055267 39.69408 105.069702 81123.554688 105.605095 44.499104 107.049263 309.85498 147.116852 2232.286865 169.098206 105.304123 189.127029 809.557739 END IONS BEGIN IONS TITLE=CCMSLIB00016269354 PEPMASS=369.908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=METABROMSALAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccc1)c1c(O)c(Br)cc(Br)c1 INCHI=InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18) INCHIAUX=YALKQBRWLMDVSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269354 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269354 SCANS=5462 50.014893 124.0 77.038162 378.0 77.046654 96.0 77.366821 49.0 92.049629 123.0 93.056351 279.0 94.065201 1868.0 95.046677 28.0 121.095161 12.0 169.940384 192.0 220.860626 75.0 276.850739 1030.486694 278.83728 53.0 278.846313 971.0 280.763 29.0 304.03772 98.0 369.904968 358.0 371.901062 572.454224 652.546143 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269355 PEPMASS=307.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=84545-30-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1 INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19) INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269355 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269355 SCANS=5463 36.920982 82.77919 38.015533 36.898544 39.023071 597.46051 39.027447 135.832336 39.032352 78.09903 41.038681 2211.331055 43.028851 108.059593 43.984535 52.097385 44.01321 12131.59668 44.021103 75.903664 52.018166 524.845886 53.038921 557.59729 54.034092 532.972107 55.017986 1769.656006 55.029053 411.485809 55.054157 14456.296875 55.062599 97.902504 55.904228 38.368687 56.049839 205.785889 57.069813 20497.183594 57.077435 117.346336 58.065315 2090.062744 59.037605 147.215851 66.03363 2748.090576 67.028641 738.501465 68.023361 86.766243 68.048935 464.104492 69.045082 329.957733 75.037712 131.15918 77.0392 163.650391 78.034538 541.178467 79.028992 1105.078857 80.048988 872.394104 81.046753 295.905518 82.040054 799.73291 82.065147 1170.89856 82.070053 184.367996 83.010437 246.083191 83.048996 6868.304688 84.080879 100.411148 84.107765 32.935955 91.055786 106.379387 92.049057 524.626526 93.044456 526.59436 94.040268 3094.351318 94.051788 167.217575 94.063416 165.415268 95.059547 540.63501 96.05526 2938.12915 96.156952 41.556866 98.070999 185.549545 100.036362 531.079163 100.049339 95.74778 100.075493 42446.433594 100.086014 283.349182 101.069496 74.693054 101.439323 38.851601 105.044212 3156.894531 105.056259 128.120773 106.046204 80.974731 107.035057 632.3078 107.060753 232.637894 108.005577 115.753708 108.057961 113.29982 108.06884 99.175423 109.050529 6833.057129 110.020729 665.779358 110.034859 2263.682129 110.072418 214.519455 119.059822 330.931152 120.055367 1607.662476 121.050346 13155.639648 121.06366 204.179047 121.076263 342.226654 122.046082 213.811264 122.070389 2975.791016 122.083809 388.763397 123.042953 154.985596 125.031204 835.569214 132.068085 139.903015 133.063187 1388.383423 134.05809 713.454285 136.028229 109.680328 136.087204 629.921814 138.10228 3678.152344 145.049179 102.78791 146.07164 526.762024 147.065887 2654.205078 148.051849 81.966599 148.086746 2379.500244 149.033569 398.709564 149.083466 139.933578 150.027069 388.391357 152.944382 384.764984 156.037628 151.577484 161.08226 306.928375 163.07872 56.77689 163.097885 16193.728516 163.11203 70.014488 165.105011 24.218998 165.11377 10943.510742 165.130661 33.275505 166.097702 6513.368164 171.047409 1162.0625 175.048141 312.202057 183.048904 194.594757 183.123718 2458.657227 190.110947 109.718788 191.053543 7906.672363 191.065475 88.743988 191.09259 23854.613281 191.111084 50.714848 192.05162 289.632538 192.087936 82.40712 202.058884 127.16169 203.054001 4748.238281 208.079498 489.105377 208.120255 1076.479248 210.827713 58.569912 229.070251 3270.158936 231.086807 298.210236 245.101013 26649.365234 245.116074 210.045914 246.135788 24.790354 247.234329 38.729248 273.096191 47449.625 273.116669 243.567902 273.575256 22.38203 274.341125 44.182987 274.556213 28.13331 274.669159 20.022722 274.964722 42.453766 290.123108 5606.580566 307.148499 4480.86377 307.170135 61.344627 END IONS BEGIN IONS TITLE=CCMSLIB00016269356 PEPMASS=474.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ximelagatran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1 INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31) INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269356 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269356 SCANS=5464 44.049351 166.783035 67.053871 622.393066 88.076767 96.552101 93.070183 102.935196 95.08522 3999.765625 95.094475 96.467598 104.070381 1622.968018 124.110283 534.769958 132.043411 368.614044 149.070602 886.440857 170.118484 198.216965 198.148956 3885.921387 220.108917 691.569214 249.133774 749.606812 261.137695 192.535263 END IONS BEGIN IONS TITLE=CCMSLIB00016269357 PEPMASS=496.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ximelagatran [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1 INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31) INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269357 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269357 SCANS=5465 271.116943 43.333298 326.123962 40.754898 463.229553 92.830017 469.22113 39.365402 479.227997 135.16954 479.246307 39.572575 496.254364 2922.206055 END IONS BEGIN IONS TITLE=CCMSLIB00016269358 PEPMASS=284.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=51352-88-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1 INCHI=InChI=1S/C18H21NO2/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2/h3-10,13H,11-12,14H2,1-2H3 INCHIAUX=IGJQEMHBYKNIQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269358 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269358 SCANS=5466 39.023613 76.590012 44.049129 122.629959 51.022781 64.920166 59.012997 30.925203 63.02438 122.259499 65.038452 3077.09668 65.047394 47.305859 77.038567 199.285431 79.051994 22.219275 89.036865 42.45639 91.017647 63.50341 91.044319 72.400604 91.053871 52107.601562 91.061172 38.710419 91.065422 561.48291 91.330841 42.677006 91.336769 18.738781 91.591034 12.312774 91.789581 14.398109 91.869217 15.649046 91.880623 10.142617 91.912689 20.983946 91.938026 17.168707 92.064308 44.24102 92.1894 25.4793 103.054024 1022.389465 105.07 145.776367 115.05397 55.32103 117.056633 143.192566 117.069595 103.286316 118.06266 46.939716 119.047905 53.110237 119.083717 94.373497 121.065781 31.539652 131.04866 946.274719 131.071457 61.453194 132.080139 102.248215 133.088638 192.82399 145.054062 28.963789 160.069992 45.154514 160.075928 1153.953369 162.089584 149.762924 163.074936 678.596619 177.079544 31.481974 178.07579 29.934471 192.101807 742.212952 221.095551 85.782196 253.12352 54.614651 284.165863 251.132019 285.167603 50.776886 END IONS BEGIN IONS TITLE=CCMSLIB00016269359 PEPMASS=420.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one [CCS=202.642]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C23H28F3N3O/c24-23(25,26)18-5-3-6-19(17-18)28-15-13-27(14-16-28)10-1-2-11-29-12-9-20-21(29)7-4-8-22(20)30/h3,5-6,9,12,17H,1-2,4,7-8,10-11,13-16H2 INCHIAUX=VINZTAFOBOTISG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269359 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269359 SCANS=5467 38.018738 46.805809 39.022522 36.52298 42.033894 66.464264 44.049915 245.926697 53.038456 104.491966 55.017948 80.749268 55.039875 62.629044 55.054325 995.116211 56.049561 1976.581909 56.055729 73.572418 67.05426 83.225555 68.049721 115.007973 69.034386 262.047455 69.055992 23.870417 69.07061 328.857452 70.064995 1719.047485 70.072006 26.500147 71.049606 52.968376 72.082413 57.274158 77.037643 150.961533 79.054199 262.600586 80.0495 203.248581 81.069412 76.010635 82.064857 562.99408 82.071716 82.762329 84.080612 2793.253662 91.054153 218.791321 92.049515 379.986053 94.064751 187.205856 96.079803 616.27771 98.063736 39.807869 98.088463 46.266888 98.096161 14776.457031 98.102921 51.609943 98.108696 71.199402 98.613235 27.634165 99.092506 101.272766 103.054962 113.412148 105.340233 31.700014 106.064285 401.412598 107.050377 52.1637 108.08139 133.352631 108.088982 24.298801 110.096046 831.891296 112.111343 379.161774 117.057785 115.551788 117.068176 40.239563 118.064972 286.246857 120.080009 955.980225 121.064484 67.938812 123.080391 152.074768 129.069931 66.861717 130.065399 377.113953 131.087219 45.038895 132.080475 249.166168 134.096359 3404.524902 136.075287 268.608093 143.072342 34.981686 143.08284 27.157911 144.080139 345.245941 145.099701 29.919872 146.096008 294.27359 146.104538 33.489571 148.075409 1114.565552 148.102417 27.724342 148.111786 1315.876221 150.091263 185.687149 156.081924 123.586021 157.089355 45.325722 159.101669 35.041145 160.111938 93.740814 161.115128 38.991825 162.127167 877.029419 166.046906 61.623158 168.060974 163.526215 172.035416 212.106094 172.111725 1668.667236 173.109329 176.929001 174.128326 527.890015 186.052017 42.360653 188.067917 744.023132 188.107849 229.13208 190.110001 25.924213 190.122635 6489.254883 190.131226 166.953903 192.126266 48.362755 192.158005 70.609154 193.141876 71.591576 200.067688 302.204865 201.115448 70.729988 202.084183 39.101448 210.095016 46.376186 213.141129 166.929398 215.081024 78.383797 216.099228 292.352417 228.084381 167.794647 228.089203 269.092255 233.163727 77.062576 241.134415 59.279205 243.110779 258.77951 254.099106 92.547325 255.113907 85.414108 257.125793 47.20892 281.125641 235.996719 281.131561 32.535217 283.045563 29.586535 283.086823 22.707243 283.141113 4478.17041 283.159424 54.337635 284.150604 46.145336 285.14328 44.841988 285.157501 31706.244141 285.177551 98.632729 285.28833 31.384993 286.147858 75.084419 286.84848 60.572441 287.149475 38.883892 287.161194 42.755592 291.151398 37.053654 303.151062 45.06271 305.162689 40.947506 315.146515 29.585762 317.163116 36.436741 332.175964 54.059464 338.176025 25.788446 360.20697 1890.155518 360.234375 26.355722 380.21347 4946.883789 381.262421 27.534624 400.220276 633.325134 402.213745 359.868805 420.174561 38.179096 420.225861 5682.95459 421.835632 25.150568 END IONS BEGIN IONS TITLE=CCMSLIB00016269361 PEPMASS=411.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162934 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(CCN1CCC(C(=O)O)(c2ccccc2)C1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C27H26N2O2/c28-20-26(22-10-4-1-5-11-22,23-12-6-2-7-13-23)16-18-29-19-17-27(21-29,25(30)31)24-14-8-3-9-15-24/h1-15H,16-19,21H2,(H,30,31) INCHIAUX=ILSVMGDTKWBCGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269361 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269361 SCANS=5469 42.034126 507.589508 43.041641 1058.63562 54.033424 171.370911 56.049412 1660.455688 65.037376 95.707016 68.049171 416.658936 69.045059 100.967354 69.057121 1487.810913 71.072853 391.964752 78.045219 98.931747 79.055931 107.456444 91.054298 3293.341064 91.06678 16.813551 96.080727 1381.68042 96.086151 201.888443 103.054352 2845.600098 104.054947 32.108807 105.06958 138.831299 115.054008 1042.442139 117.05703 2798.36792 117.069458 10614.8125 117.078979 75.369705 117.086685 66.323921 117.694458 15.512249 118.077415 20248.357422 118.084358 52.543789 118.08992 95.96286 118.742859 14.983942 118.800545 53.376537 118.838211 26.735132 119.049995 17.804737 129.068954 531.12085 131.048523 444.621735 131.0849 247.273666 142.064789 202.233337 144.057007 898.718079 144.073456 67.627312 144.080826 2511.165771 145.088242 4104.754883 146.07457 63.971531 146.08577 41.536247 148.051956 42.242813 156.081146 56.963921 158.097107 1130.286865 161.07724 60.169193 161.084091 368.767914 162.067703 121.180008 163.069962 29.900101 165.069046 727.08783 167.085236 187.700882 172.111328 1035.906982 173.083633 5604.112793 173.119675 3329.919189 174.07106 90.512871 176.108383 189.290604 184.112305 131.205368 190.086014 158.895126 191.094223 586.000793 192.0793 161.503845 192.082367 218.184692 204.102188 628.909546 218.119064 125.091591 220.112885 509.688812 249.138351 519.478943 306.141846 32.676476 306.149109 38.785816 337.17041 334.377594 337.179535 67.121445 364.183899 52.132309 365.181366 80.443901 365.201202 25748.205078 365.222107 95.349419 365.743958 27.677376 366.097382 38.457355 366.232849 82.12207 366.533966 48.770584 366.637665 25.86306 366.829071 41.53635 366.95282 31.462355 367.139771 42.615231 367.539856 27.028021 367.572449 19.849922 393.196564 51.321709 411.207642 5747.304199 END IONS BEGIN IONS TITLE=CCMSLIB00016269363 PEPMASS=500.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAURODEOXYCHOLIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269363 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269363 SCANS=5471 41.039017 56.054016 44.05143 60.52253 55.054249 368.778351 67.053459 239.852539 69.07 211.374496 70.0289 37.142227 79.054367 126.108604 81.069397 693.377014 83.085709 142.110504 91.05394 179.774841 93.068893 422.452179 95.084862 523.977783 105.069389 507.526062 107.085152 715.1297 108.01207 70.036751 108.019333 75.936935 109.100708 272.004639 111.080368 120.032745 119.085548 361.923584 121.10038 529.77533 121.11245 50.739914 125.059303 19.135204 126.022125 1854.487305 126.029434 29.783903 131.084656 157.925644 133.101318 380.667328 135.080475 87.033089 135.116318 408.50705 145.100754 351.752411 147.117233 315.662689 149.133041 308.472198 151.111908 37.723648 157.103317 67.235428 159.115723 304.041382 161.132614 281.086761 163.113098 58.32626 163.148666 56.566166 169.097229 65.788116 171.114685 109.921219 174.134537 20.342354 175.110703 58.678688 175.143951 75.245979 175.150055 55.182125 177.127472 198.335739 185.132553 18.526659 187.147537 127.692757 189.12645 56.323364 191.143524 49.053265 199.148239 136.257446 201.16481 170.531052 203.142609 153.743805 203.178421 55.945057 208.065079 344.300568 211.147873 197.601242 213.165894 45.838722 215.177246 119.848099 215.18161 152.88501 217.159607 81.056786 222.079788 59.679714 227.181259 69.899948 229.159424 129.339493 229.195648 163.285004 234.076218 66.21344 243.173004 67.212624 243.209503 128.404633 248.095642 109.007843 257.188843 82.424149 260.094116 51.395222 262.110809 154.185287 271.209625 32.076454 302.141663 153.954544 311.278839 77.408478 314.143433 100.315758 321.257996 593.578857 328.150116 49.48201 328.159393 219.868713 330.174072 92.877792 339.26297 14.831741 339.268829 794.881775 339.291504 64.720619 342.176788 60.678284 354.169922 89.623756 354.18045 73.908905 356.184784 77.419624 368.18924 256.321411 382.210693 154.156189 464.285278 2105.611328 466.272461 42.206966 466.28598 39.981716 END IONS BEGIN IONS TITLE=CCMSLIB00016269364 PEPMASS=381.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=econazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1 INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2 INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269364 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269364 SCANS=5472 63.023098 314.185211 69.044594 2205.66626 81.045105 403.303192 89.038658 2429.0625 98.999184 1189.437988 124.993317 110.635513 125.015015 71919.070312 125.029907 433.725403 125.338821 55.193832 125.999962 44.698143 126.648308 22.78529 127.003822 34.698143 127.011986 6350.003418 171.983688 88.966866 193.050781 1026.934204 213.041779 103.066269 247.007126 117.607353 381.031433 2440.475342 383.029327 1113.022827 END IONS BEGIN IONS TITLE=CCMSLIB00016269365 PEPMASS=356.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1173103-84-8 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C15H15N3O2S2/c1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h4-9H,1-3H3 INCHIAUX=KSAUCBGUWGWPDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269365 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269365 SCANS=5473 244.085083 14.9823 309.050537 63.615494 356.04718 22.413774 END IONS BEGIN IONS TITLE=CCMSLIB00016269366 PEPMASS=290.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=etazolate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC INCHI=InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18) INCHIAUX=OPQRBXUBWHDHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269366 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269366 SCANS=5474 43.018192 43.762726 52.031097 132.741791 54.03326 37.656086 56.049458 252.6409 64.018402 95.912132 65.038864 254.843002 66.020088 40.199982 66.034126 119.95005 67.028946 54.992706 68.049255 68.045311 69.044548 150.652451 70.028641 117.308052 77.040939 54.226677 78.03344 212.795547 79.029388 46.306812 79.041504 643.088562 80.038124 70.632965 83.04776 38.232708 90.032867 75.659096 90.047318 58.224407 91.05468 184.728485 92.036301 74.131638 92.048782 475.294403 93.031296 73.872704 93.044815 306.373322 94.040306 237.581772 95.025124 77.440163 104.024216 43.595333 104.048889 70.882957 105.028145 36.42907 105.044357 461.782135 105.069122 72.429657 106.039818 253.597656 106.052376 566.093933 107.047379 1514.922363 107.052345 74.849152 107.059181 52.924259 108.029823 44.035309 108.044151 51.685551 109.062103 86.839508 115.053085 59.130352 116.048424 46.11153 117.045273 72.980721 117.057289 363.979492 118.039604 321.027771 119.035385 942.425354 119.047577 890.185852 119.060173 404.178833 119.071678 43.800945 120.031166 45.840416 120.045486 80.904831 120.05484 1046.904053 122.06971 103.322624 129.042084 39.453327 130.065018 107.738403 131.034607 60.370815 131.044449 45.018002 131.059494 80.326782 132.055527 361.616913 132.068115 50.996494 132.079514 88.26091 132.083954 51.948559 133.039581 60.277016 133.051147 228.919434 134.033432 79.682785 134.058426 11856.123047 134.07045 255.323166 135.054916 93.848892 143.060944 102.252548 144.055603 143.450439 145.065384 63.936398 145.075485 162.247665 146.071365 356.556335 147.041382 42.530476 147.055664 79.076439 147.066498 1618.847046 147.079224 386.627838 148.050873 753.746887 148.073212 109.045723 158.071854 43.727734 159.065659 226.563354 160.061737 411.933167 160.069992 40.611778 160.077484 150.896835 160.086319 282.257629 161.045975 1543.003052 162.090042 9984.024414 162.097626 67.663002 170.06015 69.964394 170.071533 48.408535 171.065964 72.908958 173.044464 49.596237 173.058243 91.21553 173.069214 108.288902 173.082275 269.22406 173.093338 41.499073 174.051788 57.792034 174.07045 40.312614 174.077667 358.450836 174.101974 37.298771 175.049683 74.975075 175.061172 310.889343 175.097336 45.684059 176.056854 3179.662109 176.066406 140.433411 186.077209 67.786949 187.060287 72.084953 187.074677 38.097385 187.085403 239.352905 187.102325 48.942146 188.056122 44.566299 188.081665 743.840332 188.090057 76.134552 188.095444 171.482986 189.076355 808.293701 190.084122 38.016212 190.109528 498.703979 191.052429 40.301975 201.062866 44.231876 201.113434 143.968674 202.084534 38.183937 202.109909 144.428391 203.078491 224.668442 203.093399 86.877754 204.088058 2032.301025 204.097488 75.067451 205.083984 73.36129 207.088623 66.057091 214.10936 66.959785 215.09433 49.470043 216.087875 5038.317383 216.101593 57.17802 216.107178 70.876495 216.115158 98.968857 216.126358 78.657532 217.082581 38.147976 218.140015 2948.938477 218.154312 49.999546 219.138245 59.909203 234.099396 222.438721 244.11937 11659.5625 244.128113 41.165565 244.135162 44.559158 262.130219 6051.481934 262.139282 127.458649 263.125549 89.102959 263.145111 51.687149 290.161469 2266.226074 END IONS BEGIN IONS TITLE=CCMSLIB00016269367 PEPMASS=375.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2646264 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1 INCHI=InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3 INCHIAUX=KYANYGKXMNYFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269367 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269367 SCANS=5475 77.039337 542.994385 77.048828 55.610348 79.054482 842.850464 92.049477 94.00016 106.064987 1649.127075 107.072708 4708.69043 124.075691 316.888458 146.09581 92.464035 225.090149 123.795128 227.109894 116.943741 240.103592 43.552429 241.106888 106.844223 252.1017 35.37952 254.114777 121.176338 254.120392 86.930107 268.133026 213.218658 314.155426 97.970016 317.135529 90.391182 328.134308 62.991463 330.149292 58.309364 332.165283 197.329742 342.150085 117.601952 345.160461 89.447655 346.181824 483.135254 359.184998 62.951283 360.183899 138.486893 375.207062 3149.028076 END IONS BEGIN IONS TITLE=CCMSLIB00016269369 PEPMASS=300.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nylidrin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3 INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269369 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269369 SCANS=5477 43.017216 122.620361 56.049129 593.05304 57.033844 178.148758 65.038551 229.436432 77.038521 500.430603 79.054123 1554.584229 91.04567 117.076317 91.053986 16035.147461 91.064827 315.704559 103.054062 716.740784 105.069809 6021.332031 105.082108 125.379639 107.0494 773.459961 109.065643 201.195709 115.053665 324.546112 117.072723 95.833656 133.064392 3835.809326 133.087692 95.332687 135.067566 637.616333 135.082001 239.099716 150.091232 4938.904785 150.129074 76.802353 151.073837 303.77597 282.185944 771.987488 END IONS BEGIN IONS TITLE=CCMSLIB00016269370 PEPMASS=414.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=155990-20-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(OC)c3)sc2c(CNC=O)cc1 INCHI=InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26) INCHIAUX=GWLFIMOOGVXSMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269370 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269370 SCANS=5478 31.925985 10.932823 42.034351 57.919209 44.049595 2019.217285 70.064728 113.669533 72.080688 6477.855469 72.087776 102.998833 72.57151 15.717413 72.732811 29.119261 85.085564 25.843147 86.096703 131.558212 100.076065 20.779175 100.11216 26730.869141 100.119835 57.514313 100.12413 199.731796 100.79129 27.256212 101.10743 52.30278 101.260162 18.326122 253.057907 20.598759 254.059692 43.086483 278.065186 114.869133 281.051697 45.713295 284.074127 247.614029 296.074036 2892.620361 296.082214 31.418713 296.093262 27.618706 296.098175 26.492199 297.068787 119.44548 323.085083 218.376862 341.095215 943.503235 341.09967 154.050964 341.116608 50.616821 342.089142 51.181934 342.094849 132.653702 357.167114 34.230621 END IONS BEGIN IONS TITLE=CCMSLIB00016269371 PEPMASS=601.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NICOFURANOSE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC1OC(O)(COC(=O)c2cnccc2)C(OC(=O)c2cnccc2)C1OC(=O)c1cnccc1)c1cnccc1 INCHI=InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2 INCHIAUX=FUWFSXZKBMCSKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269371 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269371 SCANS=5480 51.023235 123.0 78.033607 350.0 79.0438 59.0 106.028717 1044.0 107.183815 65.0 124.038078 73.0 1093.951416 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269372 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mesopram [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1c(OC)ccc(C2(C)CNC(=O)O2)c1 INCHI=InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16) INCHIAUX=PCCPERGCFKIYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269372 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269372 SCANS=5481 43.056801 179.449112 55.018391 91.064621 56.049526 290.127625 65.039085 124.815834 77.038048 1090.098511 79.05468 368.915649 81.057449 125.189011 91.053452 506.421631 93.033142 295.8479 94.064003 290.995117 95.049301 298.042023 103.053947 6049.896484 105.033005 157.294022 105.069855 432.468506 107.04953 445.239105 108.082047 377.840057 109.030945 94.497574 110.031059 70.134087 117.057693 171.287552 117.06662 83.542816 119.049957 217.369965 119.07251 156.528275 122.036377 127.940224 122.05999 507.642273 123.043579 359.40387 124.050964 760.485107 131.048859 1418.949951 132.044083 184.274643 132.057693 111.541191 133.052261 357.491058 135.080582 391.920837 137.060349 312.214874 146.060928 170.193863 148.051926 373.857819 148.074875 821.422241 150.055191 187.085632 150.093277 138.15509 161.082413 147.970917 162.089554 272.681732 163.075348 583.693054 165.07753 1014.366821 178.087814 243.325821 179.094864 334.022614 188.073883 134.347336 206.081573 210.31987 222.148071 443.630035 END IONS BEGIN IONS TITLE=CCMSLIB00016269373 PEPMASS=358.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enecadin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1 INCHI=InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3 INCHIAUX=SZSHJTJCJOWMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269373 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269373 SCANS=5482 37.006924 33.904011 38.015759 32.152878 39.022293 56.53616 39.023651 246.583008 41.038597 855.531372 42.033775 312.839569 44.049496 290.694977 55.054325 686.017761 56.048843 593.190186 67.053688 198.935211 69.069687 2085.602051 70.065048 800.02301 82.065392 93.361542 83.07135 58.940533 84.080681 1450.455933 85.087936 247.835022 86.096352 2621.865967 86.104225 177.433914 96.081306 541.849121 98.096062 13606.18457 98.103745 57.896442 98.107109 110.632622 98.686394 13.558894 98.747597 13.421166 110.094666 43.589054 111.104622 264.890808 121.046013 247.182648 123.023926 233.319504 126.127129 213.908722 146.040375 895.082397 152.143433 79.090408 154.159134 43638.085938 154.168228 113.768616 154.175629 208.074341 154.182587 42.847412 154.527756 10.731123 154.892792 15.807096 155.115433 13.085701 155.144394 54.394344 155.152664 21.531698 155.192734 66.264252 155.37616 42.693386 155.86261 12.258171 205.076553 289.111176 205.08548 38.573494 END IONS BEGIN IONS TITLE=CCMSLIB00016269374 PEPMASS=363.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piretanide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 INCHI=InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23) INCHIAUX=UJEWTUDSLQGTOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269374 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269374 SCANS=5484 43.041573 85.640343 53.038387 101.095184 55.054234 142.993347 65.037811 118.051933 68.048866 106.046303 70.065475 220.989319 77.038086 159.335495 79.053917 278.16217 80.049744 52.518803 91.05368 432.651489 92.048798 55.986519 95.050179 79.731163 96.002762 75.397568 98.0578 59.069061 103.053307 157.533264 104.048309 219.630249 104.052139 44.406879 105.033661 205.05397 105.07048 27.666998 107.073921 73.904678 115.054222 948.32782 117.057632 166.441727 117.068932 61.418484 120.045731 123.464027 127.053329 115.696671 129.069748 257.999359 130.02803 58.513809 134.06131 59.596474 139.054596 731.176025 141.069717 2851.917725 142.066284 41.297176 144.043304 46.503052 145.089035 75.691643 146.060089 91.840942 148.039398 37.767223 150.020294 11.280057 151.051987 46.731709 152.062561 52.021748 153.070099 215.850235 154.064819 44.350788 155.049698 64.788315 156.081223 254.564575 160.074219 84.211807 162.019104 48.430214 164.034286 95.345612 165.069672 139.306244 166.050049 226.846786 167.072922 313.248566 168.057175 1198.832397 168.079605 349.564453 170.062531 27.163004 177.042038 64.451378 178.077515 183.117981 180.080795 257.999084 181.065292 876.191711 181.089386 59.014751 182.059875 100.899269 183.068024 314.475189 186.05603 56.266426 191.085983 246.344055 192.064621 166.604034 193.087128 52.109249 193.100388 42.3507 194.063095 146.404114 195.042557 67.459106 195.081482 41.502029 196.063599 39.86504 196.076157 3272.254883 203.083145 61.414783 204.065613 1425.674683 205.087677 65.788368 207.076477 64.264496 208.076111 271.460785 208.112427 219.932022 209.084381 488.167603 210.094498 109.654831 210.127686 2737.81958 218.097534 80.712845 220.111404 81.899078 221.095718 73.485153 222.054596 120.759293 222.092651 371.092621 223.092194 20.029444 234.021881 66.151993 236.10701 5452.887695 236.120728 104.913857 236.132889 23.276424 237.103592 54.7453 238.049088 60.945702 238.122406 4823.336426 238.132675 24.588997 238.138245 73.405151 239.11438 36.321896 240.06694 370.835144 253.040329 43.374073 253.07312 23.589233 254.115311 79.508537 260.030945 62.897449 264.103546 617.72821 266.079865 66.539185 268.025879 252.062363 269.059601 98.411194 270.056824 49.800835 280.096252 456.747284 281.105988 490.901306 282.100891 33.366001 282.112274 8133.509766 283.104828 31.20513 304.022308 121.211411 304.028046 251.53952 346.072388 266.014374 346.079498 33.874268 363.099548 1626.711182 364.094666 15.817644 END IONS BEGIN IONS TITLE=CCMSLIB00016269375 PEPMASS=478.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163005 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(C)Oc1cc(C(=O)Nc2ncc(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1 INCHI=InChI=1S/C25H27N5O5/c1-16-5-6-22(27-12-16)29-24(31)18-9-19(34-17(2)15-33-3)11-20(10-18)35-23-14-26-21(13-28-23)25(32)30-7-4-8-30/h5-6,9-14,17H,4,7-8,15H2,1-3H3,(H,27,29,31) INCHIAUX=VKNCGBTWYRNIAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269375 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269375 SCANS=5485 24.459171 26.905708 39.022991 308.375305 41.038486 447.743317 45.033539 1282.370728 56.012936 330.854462 56.049484 1328.192627 58.065269 448.403992 65.038475 2408.867432 65.042542 182.828537 68.996216 58.643768 73.064766 4074.166016 73.071823 116.822121 79.017914 96.811523 80.049026 151.742218 80.055946 56.363934 81.032257 103.52388 84.043732 225.658859 91.018105 244.735855 92.049103 8086.57666 92.054482 142.099335 92.060448 15.811067 93.045464 157.799377 94.064804 317.085754 95.048912 56.271992 107.059402 155.915329 108.043037 79.139908 109.075829 447.149017 110.059959 2160.872559 110.069084 30.370716 119.059784 117.084076 120.080994 112.275551 121.026947 28.012163 122.060638 245.271149 123.022148 288.64502 123.055931 50.745991 124.07914 119.149872 131.072449 53.900917 132.043732 113.517403 133.073532 48.789177 135.054916 530.987427 136.039444 42.73962 136.049881 48.272305 136.076218 120.329582 137.02179 64.011932 147.067383 35.499138 147.088745 58.600395 148.038528 337.947113 148.074615 628.651367 150.090744 153.803055 152.043991 103.775925 157.039612 117.047546 158.071686 27.552338 159.044525 79.975258 159.055527 138.24408 160.038589 171.410339 162.055496 66.011101 169.041275 49.511036 171.056046 39.18195 171.09111 109.132843 173.032806 69.96669 180.076721 1959.270386 185.034653 568.920105 187.05014 1639.142334 188.049896 38.121536 203.046005 74.932411 203.092377 107.401306 209.072418 205.760025 209.081116 57.914658 213.031219 173.081787 213.062363 113.916626 214.060059 149.62146 215.045303 575.536682 216.083206 47.749603 225.063431 38.28928 225.075424 79.361267 226.063309 36.076443 227.081085 110.186081 231.088531 42.031479 241.025131 51.124882 242.056824 627.046509 242.076279 27.226761 242.094604 618.06189 243.040329 515.238403 245.089676 51.677277 253.071625 770.461487 265.110931 46.988293 270.087921 998.687256 276.076416 45.683426 279.084991 78.649071 279.091125 99.466751 280.068024 89.353325 287.101379 457.454407 293.107697 92.855225 298.082428 12723.695312 298.09845 128.27002 300.229797 17.092388 303.085815 331.345032 303.095886 61.482716 305.104828 142.629135 312.099854 205.788986 315.085266 53.336494 315.098969 230.457245 316.092529 180.512909 321.091339 54.622849 321.09967 568.342041 322.094391 63.567307 325.127502 580.559753 330.110504 33.293468 331.080414 143.305923 331.086273 218.920227 332.113892 61.908897 333.10257 331.897308 338.115204 197.098557 342.143402 43.213017 344.154877 45.727505 349.091309 265.596588 350.146027 36.715858 350.152557 81.685837 365.162079 41.123947 366.148834 66.980896 370.139709 9293.047852 371.177704 35.362545 372.082794 27.564093 375.145752 116.023987 377.160797 40.076012 388.140015 3179.966553 393.156036 386.453857 403.137543 87.429779 405.156525 724.036804 406.151825 1452.824585 420.169342 30.62076 421.152405 351.241089 428.171509 102.045387 439.164734 50.839314 460.199219 5320.57666 460.227386 98.169518 461.197174 349.421265 478.208252 1955.783569 479.196777 19.378216 END IONS BEGIN IONS TITLE=CCMSLIB00016269377 PEPMASS=522.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAURODEOXYCHOLIC ACID [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269377 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269377 SCANS=5487 147.99765 18.938166 148.003998 1560.272705 149.996185 27.417395 361.253418 94.449516 379.257141 60.308533 397.26004 134.328156 397.272675 363.03299 398.283569 91.897972 486.26416 1006.571716 487.251801 22.921907 487.261993 48.807083 504.269806 20.803261 504.274994 335.765289 504.283478 30.281506 522.287476 68.662651 END IONS BEGIN IONS TITLE=CCMSLIB00016269378 PEPMASS=343.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SC58451 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CC3)C2)cc1 INCHI=InChI=1S/C20H19FO2S/c1-24(22,23)17-8-4-15(5-9-17)19-13-20(10-11-20)12-18(19)14-2-6-16(21)7-3-14/h2-9H,10-13H2,1H3 INCHIAUX=VZCIAZMKVAJRCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269378 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269378 SCANS=5488 109.044548 274.214294 236.100616 991.044983 249.108047 91.606544 END IONS BEGIN IONS TITLE=CCMSLIB00016269379 PEPMASS=467.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=127063-08-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1 INCHI=InChI=1S/C27H34N2O5/c1-5-8-22(20-13-9-18(4)10-14-20)28-26(33)29-24(32)27(6-2,7-3)25(29)34-21-15-11-19(12-16-21)17-23(30)31/h9-16,22,25H,5-8,17H2,1-4H3,(H,28,33)(H,30,31) INCHIAUX=KGAREWFAONZBOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269379 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269379 SCANS=5489 95.087196 101.0 98.095573 83.0 105.070732 91.0 469.362183 95.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269380 PEPMASS=358.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rosiglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269380 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269380 SCANS=5490 41.038422 409.680878 42.033367 210.824203 51.023018 395.221985 56.049816 590.609314 58.065334 1158.966187 66.046112 123.247063 67.041245 495.467072 67.054192 313.972137 77.038582 478.664673 78.033821 9185.948242 79.03653 76.445374 79.052956 477.789032 80.049263 9487.496094 80.059059 109.302475 82.064171 85.114784 86.300278 14.467675 89.038918 129.160919 90.046249 73.765663 91.055176 947.242432 92.04937 1375.884521 93.04612 320.067017 93.057236 3425.351074 94.052711 3977.026611 94.065025 11966.392578 95.05188 96.899933 96.044655 538.479858 104.04966 166.314178 105.044861 109.717407 105.06942 749.297363 106.064995 5524.083984 107.047081 219.687393 107.060333 13066.327148 108.079956 541.045593 117.057228 634.284546 119.060539 13781.71875 120.056969 172.72847 120.080536 124.076576 121.06517 153.08284 121.076195 11483.72168 121.084999 113.110199 122.073311 32.555576 133.064621 2613.240234 133.075058 750.240295 135.026108 330.664734 135.032043 66.293449 135.081177 189.141174 135.091843 114179.445312 135.105652 1697.416382 135.429932 169.739166 135.728668 26.006599 135.75705 32.85656 136.061523 32.271721 136.111145 164.687012 136.123047 64.436844 136.186508 27.219204 136.260971 51.236633 136.595932 15.444426 137.09137 22.529884 145.050369 73.24379 242.142593 362.561218 287.118988 323.665039 357.988556 34.951969 358.122101 34696.738281 358.141052 198.968994 360.882538 44.089066 END IONS BEGIN IONS TITLE=CCMSLIB00016269381 PEPMASS=411.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PIPERACETAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1 INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3 INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269381 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269381 SCANS=5491 28.226089 37.394993 43.017551 343.267914 43.054672 90.430992 44.049641 4232.188477 44.055069 15.866334 44.058598 32.062012 44.093109 27.038431 53.038506 110.173386 55.054783 242.320602 56.049477 281.789368 57.033764 65.295998 58.065437 746.405029 65.037697 84.759644 66.047638 65.605682 67.054527 221.768982 68.049095 114.451164 69.069191 449.121002 70.064987 7185.056641 70.076996 118.543175 72.080925 105.983337 77.039085 54.357655 79.053963 1488.889648 81.05851 42.933971 81.069649 3786.050537 81.076561 148.602859 81.084549 54.896923 82.06517 760.552002 83.049461 170.470917 83.084999 35.094059 84.079834 120.59819 86.096329 39.553925 93.069298 361.540192 94.064606 215.544312 95.086121 494.27002 96.072205 56.878025 96.080444 3634.106689 96.091309 18.876398 98.09597 1349.207275 99.079163 63.058002 106.064323 186.925797 107.073471 70.053383 108.081009 181.011963 109.088531 350.716522 111.078186 274.403473 112.111832 2935.554199 112.118561 105.274467 114.089821 87.212799 117.070061 55.639645 122.09713 219.821487 124.111855 4377.124023 125.614594 28.80674 126.126266 176.238174 128.107269 1477.069702 140.104706 49.949257 142.105072 56.280262 142.122437 46093.996094 142.138367 360.110992 142.332916 52.89996 142.478226 15.32887 142.814774 25.44685 143.15509 19.443205 143.16188 26.821318 143.532669 12.599486 170.119308 38.769192 170.13179 32.884277 170.153839 35105.054688 170.169876 235.604874 170.180954 14.215081 170.532974 19.291075 170.541183 21.322493 170.921204 16.465714 171.250732 24.446045 171.345398 18.90716 180.082733 56.636719 206.095581 83.738991 207.103424 148.600494 211.043823 32.476368 212.05394 349.585907 222.090714 1272.331543 236.054138 116.902641 239.075058 1220.230469 240.049133 53.59697 241.057739 122.096313 242.072357 78.332565 249.115219 93.39698 254.063522 3635.467773 254.075729 218.690643 282.095154 1076.454712 402.334351 10.915289 411.210175 9903.426758 411.224762 39.965843 411.238586 91.045967 412.184326 30.024813 412.256104 57.666462 END IONS BEGIN IONS TITLE=CCMSLIB00016269382 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=scopolamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269382 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269382 SCANS=5492 42.034184 754.457153 42.040482 106.18589 43.018394 204.570801 43.05658 101.034882 44.049831 966.706909 45.033825 63.635174 53.038361 168.646515 55.018642 62.614098 55.054092 175.750137 56.049866 139.798004 58.028259 19.715214 65.038712 149.122086 67.041458 170.970749 67.054176 1090.6604 68.049133 773.026306 70.064949 1895.931641 72.044861 557.728821 73.028473 110.636368 74.05983 208.646515 77.038422 4304.947754 79.054077 4255.929199 80.049232 369.047729 81.033424 1109.118042 81.0709 360.28302 81.079514 91.808495 82.065117 1887.155151 83.048775 673.580322 84.043823 342.521637 84.08049 905.523682 86.060074 84.727982 91.054314 1909.510498 93.07032 933.633728 94.064911 1614.301636 95.035583 16.65341 95.049606 569.764282 96.044388 847.126038 96.07991 1118.608032 97.052277 4410.838379 97.06414 429.414825 102.046577 266.951813 103.053993 25550.869141 103.060791 29.43049 103.06601 200.15889 104.384277 14.522211 105.043839 206.702438 107.048767 416.393005 108.081924 641.764771 110.059929 1496.893799 110.096466 4910.514648 110.102684 31.107376 110.299301 26.519995 120.079842 778.346924 121.064674 7072.695801 122.058746 102.556168 123.080536 15.238224 138.080826 45.479641 138.091095 14005.923828 138.102249 79.883278 156.084824 12.601153 156.102036 5245.813477 286.142242 69.86618 304.153839 2359.783203 304.15863 18.601851 END IONS BEGIN IONS TITLE=CCMSLIB00016269383 PEPMASS=306.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amafolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C(CCC4CC(N)C(O)CC43C)C1CCC2=O INCHI=InChI=1S/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3 INCHIAUX=QPRBHGIRKWZUFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269383 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269383 SCANS=5493 28.903944 68.370552 41.038296 138.879517 43.017757 643.376465 53.03912 155.139679 55.017178 159.633957 55.053928 1471.42627 56.049065 882.933838 57.034016 299.601166 65.038597 381.384705 67.054283 3078.929199 70.065422 1370.681641 70.073395 183.367035 77.039032 1993.374756 79.054298 5320.793945 81.069695 7137.657715 83.087013 101.737724 91.054024 5713.82373 93.070335 5896.930664 94.93956 39.731792 95.085655 4333.599609 97.064301 4203.018555 99.080856 60.813087 105.069939 6832.588867 107.085594 3311.617188 109.10144 1087.031494 111.081619 282.342896 115.052689 354.918671 117.069756 1190.165161 117.502907 12.440885 119.085472 3492.973877 121.100914 1551.905518 123.080551 337.300232 128.061218 549.442078 129.069244 1928.619507 131.085693 1614.19458 133.099457 1516.278687 137.095734 381.340668 141.069824 646.736023 143.084915 1556.785156 145.101395 1308.923706 146.073212 88.236 147.116379 845.083862 149.096161 115.428658 149.132355 341.520142 151.112869 165.511963 157.101868 1336.408936 159.116318 1557.664307 161.096725 281.370575 161.132797 886.606506 163.112686 287.049408 169.101593 492.16153 171.114746 570.548218 175.147583 299.248016 183.117371 90.79892 187.149857 161.547379 189.122482 67.397545 189.161041 28.779478 197.132324 392.847717 199.147217 145.208344 201.159439 117.339012 203.14241 182.836609 211.145477 494.724396 213.163498 1422.713745 227.177216 338.869141 229.195328 367.81546 231.173874 438.308167 253.195923 1731.087524 271.204987 1442.104004 288.232178 3998.828369 477.305237 69.354843 END IONS BEGIN IONS TITLE=CCMSLIB00016269384 PEPMASS=400.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=K-134 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O INCHI=InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27) INCHIAUX=ULGNGSQNNMKROG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269384 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269384 SCANS=5494 37.007015 91.647766 38.015556 122.980873 39.0233 563.190918 39.063873 30.211723 40.284943 11.667985 41.038906 1324.713623 42.033981 411.974854 43.588085 21.687483 51.021893 63.253433 53.038383 428.860291 55.054287 600.094177 56.012775 337.514954 56.04961 890.687805 57.033539 194.874008 58.065048 12243.244141 58.071484 41.844479 59.062332 146.253098 59.073456 52.80883 60.082405 53.304855 65.038155 90.509964 66.045837 87.422523 67.054176 471.399292 68.049438 217.522766 69.070282 373.647461 70.065033 6327.425781 70.074234 56.577797 72.080612 193.376099 77.038475 462.266937 79.054253 4015.07373 79.059692 63.094501 79.0644 46.188725 81.057098 56.185867 81.069725 21765.753906 81.076492 146.977722 81.081825 91.374657 82.046501 21.694855 82.065063 375.634033 83.085861 314.611877 84.04438 144.410507 89.037125 44.939129 91.053024 67.195808 93.070282 693.883667 95.085632 872.560608 96.080551 2185.345703 98.096313 531.485046 99.079803 338.656281 108.080093 122.328796 109.084976 93.303154 109.100845 127.147316 110.096497 267.265259 113.067444 49.257141 113.072571 47.654518 114.055305 123.212868 116.048943 51.880531 119.08564 47.990913 121.101791 139.266907 123.10611 66.771614 126.126244 86.785759 127.790138 32.071209 136.111832 195.949234 138.003006 21.277056 138.02594 32.303745 138.127487 30407.431641 138.140106 222.325562 138.149536 21.883278 138.32608 11.241004 138.738861 21.263683 139.120773 95.012947 139.155655 47.394211 139.368668 18.623543 140.742828 14.253585 141.102386 270.857666 144.04538 372.742462 146.058884 198.750534 154.122589 277.863861 156.115311 23.783762 156.13826 12073.662109 156.158356 21.049416 161.045547 40.715824 162.054337 2293.12085 162.068039 21.430773 174.054626 420.8508 181.132965 51.629948 182.115906 80.239166 184.077484 71.240593 188.073715 55.384777 200.07135 289.525452 202.085617 753.988281 219.112427 2532.310547 220.124191 21.815598 221.164703 48.595413 239.176331 452.834015 245.09024 415.793274 382.212799 408.757172 END IONS BEGIN IONS TITLE=CCMSLIB00016269385 PEPMASS=422.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=K-134 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O INCHI=InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27) INCHIAUX=ULGNGSQNNMKROG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269385 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269385 SCANS=5495 184.015015 71.595177 186.012878 36.281818 234.132919 35.50079 267.075531 55.082573 422.208527 189.746857 END IONS BEGIN IONS TITLE=CCMSLIB00016269386 PEPMASS=334.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL82292 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O INCHI=InChI=1S/C18H17NO4/c1-19(22)17(20)9-7-12-6-8-16-15(10-12)18(21)14-5-3-2-4-13(14)11-23-16/h2-6,8,10,22H,7,9,11H2,1H3 INCHIAUX=JBBIBEHATNQSPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269386 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269386 SCANS=5496 57.033501 40.547222 79.021469 30.716309 91.053833 179.581421 91.058411 72.020264 334.104034 40.668789 334.110657 24.019894 END IONS BEGIN IONS TITLE=CCMSLIB00016269387 PEPMASS=312.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL82292 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O INCHI=InChI=1S/C18H17NO4/c1-19(22)17(20)9-7-12-6-8-16-15(10-12)18(21)14-5-3-2-4-13(14)11-23-16/h2-6,8,10,22H,7,9,11H2,1H3 INCHIAUX=JBBIBEHATNQSPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269387 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269387 SCANS=5497 43.017738 134.951233 45.033825 62.551804 48.044941 69.503601 55.01791 2329.988037 55.021648 21.584251 58.960022 62.73558 65.03894 61.333855 77.038574 105.684196 79.019897 27.576056 90.046501 126.481865 91.05368 678.94989 103.055054 81.810539 105.033829 58.09779 105.069145 56.416245 107.048431 47.989151 109.06675 57.096977 115.053986 76.664848 118.042175 65.703888 127.054123 76.291718 132.055725 60.080345 136.974304 32.996807 152.062012 926.676147 152.076218 50.357204 155.08934 45.421768 165.069763 564.096375 165.076599 55.977169 165.248688 26.306526 166.078934 240.988602 167.085541 1313.89563 176.06221 109.469902 177.069229 598.595215 179.086868 68.060242 181.066208 60.100811 181.09317 34.880493 181.101196 124.497986 191.083435 166.694641 194.072205 398.357727 195.08017 712.574158 205.063919 164.696915 206.073837 65.073395 209.09523 223.242172 209.101883 10.188245 211.076157 226.06427 212.396271 25.64616 219.080765 410.961548 222.067749 324.423431 223.020035 18.792568 223.075378 8343.779297 237.090851 1818.452637 247.074905 117.521538 264.074127 28.279419 265.086273 4006.627686 265.102783 52.26379 282.084564 43.384651 END IONS BEGIN IONS TITLE=CCMSLIB00016269388 PEPMASS=492.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVP-13358 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccn1)c1cc2c(cc1)nc(-c1ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc1)[nH]2 INCHI=InChI=1S/C30H29N5O2/c36-28(35-26-3-1-2-10-31-26)22-6-9-24-25(14-22)34-27(33-24)21-4-7-23(8-5-21)32-29(37)30-15-18-11-19(16-30)13-20(12-18)17-30/h1-10,14,18-20H,11-13,15-17H2,(H,32,37)(H,33,34)(H,31,35,36) INCHIAUX=LUPHOOKVGNVAFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269388 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269388 SCANS=5498 67.054871 134.682663 78.033676 234.163818 79.054146 348.78952 81.068413 63.742092 93.069626 393.099854 95.059708 147.181747 96.04451 63.229755 107.086098 415.821472 135.116547 3836.439941 135.133469 15.433923 209.069794 35.688496 212.092972 13.192272 235.073105 50.031742 237.066452 275.826508 273.601349 27.105276 330.13501 83.92733 331.111237 48.5868 331.117401 15.898311 331.121124 261.120392 332.512909 10.900804 370.191711 51.242775 372.206848 323.799835 397.202332 25.805929 398.186096 9366.201172 398.20639 115.651901 401.12674 27.666599 474.22876 412.29599 492.239777 12823.597656 492.273468 37.142464 493.273376 12.922194 494.023163 19.372623 END IONS BEGIN IONS TITLE=CCMSLIB00016269389 PEPMASS=357.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fluanisone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3 INCHIAUX=IRYFCWPNDIUQOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269389 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269389 SCANS=5501 69.02861 180.815018 70.059998 23.543226 71.024956 30.605267 74.01165 47.060627 75.019356 428.111053 77.034966 79.699615 91.051598 244.600571 93.03141 130.305298 94.063438 91.952286 95.027061 7359.180664 95.038902 41.235451 109.04435 488.638977 110.0467 58.609772 113.038734 973.335388 118.064163 341.228516 119.072144 311.182587 120.043442 1266.515137 121.045341 76.222649 121.061371 65.007492 122.06189 61.206028 122.943672 21.500807 122.984848 80.225494 122.993027 111.224632 123.005165 75.589104 123.023689 107889.273438 123.0364 4642.54834 123.068703 39.050457 123.176819 13.401752 123.205719 36.340515 123.245316 19.870678 123.3451 185.230347 123.352203 91.969818 123.62664 12.089564 123.648369 28.180754 123.681053 11.531281 123.74028 16.54027 123.762482 26.543999 123.822403 24.49386 123.830765 38.722691 124.181122 15.446622 124.255318 33.057446 124.415092 15.735958 124.571266 10.63329 124.639824 27.070068 124.827789 27.462177 124.9347 18.97427 131.062088 65.856117 134.059387 184.844833 135.066895 274.516724 136.074112 120.901047 146.053635 50.129932 147.060608 161.420807 148.07579 102.107895 150.090866 1533.184692 165.071106 42295.640625 165.086746 315.870117 165.444138 29.117308 165.641006 32.389957 165.655182 19.598577 165.776779 24.171101 165.801453 32.009373 165.853699 16.57375 166.210892 25.815426 166.221603 22.949858 166.311386 14.420204 166.37558 13.599714 167.341217 44.716682 190.110916 352.026825 191.117264 114.815659 193.134125 724.512695 194.116882 37.177547 339.186432 107.523697 357.198517 2534.947998 357.22699 34.331596 END IONS BEGIN IONS TITLE=CCMSLIB00016269390 PEPMASS=329.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eclanamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N(c1cc(Cl)c(Cl)cc1)C1CCCC1N(C)C INCHI=InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3 INCHIAUX=YCRFSKUCDBJWLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269390 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269390 SCANS=5502 38.001709 74.66037 39.010612 161.677444 41.027241 781.191345 41.033092 32.991821 57.026516 2281.707275 65.033134 1306.678833 67.049126 16126.555664 67.05838 113.670143 71.069679 94.690315 112.111229 407.004913 125.014656 129.35051 127.017921 3405.628906 129.014328 198.677551 151.017365 210.663193 161.98732 3680.442139 162.000809 73.307327 163.312393 20.237871 163.984756 667.591797 164.025436 358.931213 171.971924 191.143814 173.985565 160.67511 175.983322 77.085396 185.986099 223.861496 188.989853 102.604439 192.056717 266.878235 200.001511 97.434181 218.013992 7290.09668 227.935928 26.737659 228.034439 10981.735352 230.031601 1738.619751 284.060486 18027.029297 284.08255 35.658192 285.08551 84.220062 285.501801 12.125825 286.046967 124.355034 286.057617 2593.921631 END IONS BEGIN IONS TITLE=CCMSLIB00016269391 PEPMASS=578.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Belizatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3c2cc(CN2CCC(C(C)(C)O)CC2)cc3)CC1 INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41) INCHIAUX=WSTUJEXAPHIEIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269391 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269391 SCANS=5503 55.047264 119.893349 58.05859 168.022812 83.08168 206.332458 84.041885 102.241508 86.057388 647.359436 122.038658 197.013718 123.023529 6257.797852 126.092422 115.446114 146.07019 577.194092 147.054565 559.964111 149.072205 77.811348 168.138733 1305.187744 168.153488 50.670212 253.144943 134.164337 257.126129 78.151733 268.088104 697.088135 270.100403 21.297348 295.192566 574.543518 296.190521 163.189789 378.159729 230.665314 435.219574 4175.805664 435.245422 61.454391 END IONS BEGIN IONS TITLE=CCMSLIB00016269392 PEPMASS=521.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=INCB 3284 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1 INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34) INCHIAUX=NXZNYBUBXWWKCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269392 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269392 SCANS=5504 68.044914 76.531006 70.060455 592.657837 79.050385 57.687717 81.029465 54.412621 87.088661 818.308716 93.021469 58.588833 94.063118 233.908585 97.062431 62.685104 97.073051 73.033203 109.025864 37.456245 110.058495 171.604019 122.059334 3009.701904 122.074493 73.702789 128.049393 89.734245 129.069855 35.716854 134.094284 31.076683 136.039337 434.380219 147.066422 62.732353 147.081329 41.679939 156.080246 87.258804 157.066284 34.555107 160.075012 259.166595 172.07486 46.662163 173.02153 300.457642 173.084213 200.034988 186.093292 41.758114 188.107925 2848.687988 202.047867 40.187267 206.118011 710.839722 275.174286 27.507471 292.202393 286.50885 298.117584 40.668499 302.187744 57.181946 316.12674 823.261108 354.143066 37.231678 503.222992 241.066269 521.21936 193.009613 521.237671 3063.848389 521.338562 18.964931 END IONS BEGIN IONS TITLE=CCMSLIB00016269393 PEPMASS=466.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cisapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29) INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269393 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269393 SCANS=5505 55.046261 190.139496 67.04776 82.826241 69.06604 83.935547 80.045723 123.324387 81.054337 73.783882 82.06311 83.415009 85.061127 409.40332 90.032135 799.940491 92.046051 200.024979 93.055145 422.002167 94.062851 443.866241 95.085381 88.135696 96.078705 5814.629395 96.090919 136.938095 97.044159 95.101181 98.044289 30.065924 100.073776 54.725983 108.079613 148.192886 113.001045 88.975182 114.089249 62.421909 120.043175 104.738907 120.081833 85.034668 122.095566 1534.846924 125.039375 212.425522 126.010155 1162.787231 128.006439 208.505249 128.025177 416.365051 128.10733 143.765915 140.997604 1230.765869 142.994202 313.1008 144.021042 121.01236 154.005737 314.534668 154.12207 99.070274 156.004211 23.298206 156.020157 449.045258 168.987274 58.279324 168.992661 912.459778 183.868973 43.515854 183.900635 28.256025 183.906097 43.734234 184.001968 186.841095 184.01622 52299.324219 184.025223 97.980164 184.033173 360.465912 184.412155 10.423409 184.851318 11.169468 184.902298 11.844676 185.142593 16.051781 185.322174 19.539755 185.382034 21.984545 185.456879 28.302958 185.682144 21.086918 185.757828 30.461586 186.013351 7519.044922 186.029205 69.617966 187.001587 54.144474 208.11264 90.300644 234.129059 8340.28125 234.150223 61.368965 238.123657 159.536331 266.153625 506.973175 283.18277 614.412354 434.15097 41.988903 434.161865 81.222534 434.167328 172.245163 435.165833 70.719696 466.191101 502.279755 468.18689 22.516384 END IONS BEGIN IONS TITLE=CCMSLIB00016269394 PEPMASS=381.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Varespladib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1 INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25) INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269394 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269394 SCANS=5506 65.033234 610.523987 65.041885 79.411522 91.032928 37.423679 91.051796 27022.662109 91.062958 233.697113 91.780052 15.530001 202.087494 130.169571 231.104935 27.908909 249.115799 204.084808 252.137955 185.488861 262.121857 403.4534 277.109558 95.456734 278.118286 137.973358 280.124847 47.313286 280.133423 2391.375732 280.165558 20.810715 308.128448 1049.428955 336.123474 4508.226074 336.134003 10.187647 336.145416 46.784344 381.150146 20.750298 END IONS BEGIN IONS TITLE=CCMSLIB00016269395 PEPMASS=403.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Varespladib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1 INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25) INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269395 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269395 SCANS=5507 43.006142 35.848724 77.034607 525.732422 86.056221 279.257874 91.051323 35.008686 105.043488 70.677193 105.068069 136.19754 115.073875 30.034389 118.039352 48.501289 119.049416 137.005661 133.063583 95.086227 134.071777 290.867188 275.073853 439.601318 299.075165 55.925934 299.090607 53.000126 300.097809 298.131439 300.104492 17.627886 301.096161 53.228542 301.108154 748.798401 315.074829 79.707474 332.124451 32.10289 343.098145 40.10709 344.113953 1209.303223 358.10733 42.539581 403.12738 88.9842 END IONS BEGIN IONS TITLE=CCMSLIB00016269396 PEPMASS=298.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ibuprofen piconol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3 INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269396 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269396 SCANS=5508 21.14311 34.67897 36.994911 48.128014 38.002125 197.944778 39.010761 1843.952881 39.018661 55.974003 41.026993 4193.772949 41.031246 67.15863 43.043491 3363.503662 43.048756 78.007439 53.030567 52.069611 55.046303 433.845154 57.062862 7138.066895 57.072102 89.638367 57.821873 38.823185 65.033066 2868.021973 69.065811 248.730179 69.06794 55.561623 70.120491 42.103573 76.226021 55.626427 77.034821 1242.701782 77.043823 101.490761 79.050781 2295.961426 83.081696 33.934841 91.051643 19683.279297 91.057365 49.339382 91.064034 79.828949 91.986809 45.831261 92.047287 30847.427734 92.057045 859.385986 92.064056 14.597105 92.673393 19.266186 93.057732 124.844063 93.075272 236.957901 93.302879 25.827841 95.084656 45.111149 102.044907 79.78051 103.052841 2395.916504 104.065353 96.977745 104.961113 30.650055 105.042557 135.041214 105.06839 21645.626953 105.079353 246.763474 105.540771 10.013719 107.084488 86.860619 108.338593 13.671839 109.066093 63.832615 110.058708 17425.015625 110.071815 171.375534 110.079391 107.93158 110.835701 13.42726 115.053131 702.035645 117.045128 21.928652 117.069016 12469.258789 117.079933 135.670547 118.088387 145.291397 118.95237 71.427246 118.997139 12.780777 119.00618 51.520889 119.028931 41.271118 119.060516 122.975769 119.067444 57.104885 119.074387 85.036606 119.084732 67246.53125 119.094429 34.93951 119.098022 682.445801 119.197487 13.119296 119.401878 45.131691 119.407822 23.49962 119.618912 21.307875 119.678482 41.928211 119.728989 23.641979 119.836449 23.445084 119.937866 26.204762 120.014084 21.07328 120.061745 55.759892 121.081825 11.42147 131.059814 69.408272 131.082611 111.626923 131.087662 51.245541 133.100937 522.585205 147.115448 42.449108 161.032715 27.233034 161.106766 38.604912 161.12027 94.428589 161.13298 90980.25 161.148743 1884.278931 161.500458 158.646225 161.508408 185.696075 161.768951 21.120962 161.851105 35.25227 161.929459 17.120884 162.008224 11.422409 162.030685 15.826327 162.052505 23.756914 162.067627 11.850524 162.226654 34.226269 162.3582 40.286312 162.465714 36.749672 162.480011 11.640251 162.579453 17.378292 162.71611 30.270054 162.991592 18.779922 163.174103 15.559524 163.215347 13.933925 163.865875 16.947369 180.083572 54.054394 194.094101 63.766243 195.103531 336.61142 196.112335 113.11618 210.126099 76.351379 252.165314 76.810013 252.175415 592.578491 298.175934 35.938641 END IONS BEGIN IONS TITLE=CCMSLIB00016269397 PEPMASS=345.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxyphencyclimine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1 INCHI=InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3 INCHIAUX=DUDKAZCAISNGQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269397 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269397 SCANS=5510 42.034172 589.005493 42.492741 14.79607 44.049942 1784.401733 55.055405 126.328163 56.048454 137.13028 58.029518 258.1474 58.065529 931.875488 67.054955 249.758804 68.049515 468.444061 69.069778 247.211121 70.065727 259.0495 71.060677 362.781647 72.04435 3981.734619 72.052307 139.069702 72.058876 22.91877 72.081085 971.889587 72.089722 96.198921 77.039261 223.624542 79.054207 3533.630859 79.063873 50.290585 83.051521 51.349945 83.060219 1496.928711 83.085999 218.076431 84.080338 77.906929 85.065392 54.243046 86.06012 138.137161 91.054413 2156.908936 93.070374 140.138855 97.064636 70.506439 99.090385 194.516006 101.071457 471.358459 103.054916 118.513901 105.033958 72.297844 105.068771 33.578091 107.048698 3039.785156 107.057266 58.9025 111.092155 1266.172363 111.105522 98.945541 115.0522 61.775501 117.06884 177.689011 128.895248 63.318657 128.94574 58.238827 129.002258 53.415497 129.042068 44.409447 129.053848 92.378044 129.070023 910.680786 129.07811 177.117691 129.090088 84.961868 129.102341 127404.945312 129.116272 1871.119751 129.274826 40.776459 129.364075 18.377844 129.431458 218.588913 129.438629 121.697044 129.507584 18.554247 129.521378 30.489025 129.590057 15.901032 129.696503 13.412708 129.730347 23.177113 129.84967 16.82123 129.855179 22.088388 129.869171 12.226027 129.936081 65.473404 129.971695 28.701607 129.984024 22.406218 130.026611 28.794743 130.098511 472.627899 130.194382 35.485889 130.236572 14.53066 130.506287 21.832909 130.651001 26.641409 130.942703 30.395859 131.049515 17.579275 131.084213 42.237663 132.350342 18.124811 143.083313 181.39328 157.095642 28.214655 171.116516 327.896606 189.126709 869.601257 327.208008 597.020081 327.218597 61.584534 328.203491 63.743122 328.211304 28.427284 345.205688 215.87207 345.217621 2990.408936 END IONS BEGIN IONS TITLE=CCMSLIB00016269398 PEPMASS=494.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dasabuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C INCHI=InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) INCHIAUX=NBRBXGKOEOGLOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269398 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269398 SCANS=5511 41.038776 211.920395 57.069958 2760.71582 70.028381 132.352142 143.074463 104.544571 205.0672 69.843521 219.080261 54.732059 275.120178 115.760414 288.123383 48.710487 301.098846 54.043549 314.130493 48.606377 315.111267 402.215454 316.120209 850.192139 327.095612 61.058083 331.109619 221.192001 344.100494 96.37027 357.160767 158.629364 358.11853 2367.344238 359.126587 6595.074219 360.365753 18.510889 395.107849 74.614349 400.16333 194.900452 400.174744 153.148117 414.178467 284.665192 415.171082 103.575348 415.189575 3134.447266 438.111938 3242.142334 494.174469 1881.009888 496.167877 123.9711 END IONS BEGIN IONS TITLE=CCMSLIB00016269399 PEPMASS=350.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vernakalant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1 INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3 INCHIAUX=VBHQKCBVWWUUKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269399 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269399 SCANS=5513 41.039047 212.444534 43.017689 26.760401 43.054596 296.120575 44.050114 414.700165 45.033924 161.106827 53.039165 345.917694 55.054302 1149.001099 57.033138 233.870605 58.065178 359.083191 60.044342 119.303619 65.0383 72.580605 67.054047 104.542068 68.04982 1120.715698 69.033058 42.799263 69.070786 103.700554 70.065361 3873.736572 71.049591 184.165039 71.061584 30.35817 72.081718 68.348282 77.038841 655.602051 79.05426 3542.765137 79.06234 32.252277 80.049454 94.131554 81.069923 7513.630859 81.081787 40.176609 82.065392 445.639862 83.085602 677.040466 84.08136 37.591026 86.059898 3484.048584 86.071159 72.272682 88.075768 1552.072021 90.04641 121.355133 91.054207 603.225525 92.062073 120.674934 93.057709 86.057114 93.070015 147.104874 95.07235 93.097115 95.085991 137.548187 96.081787 109.341896 97.089119 121.990509 98.096619 128.447678 100.075668 7452.506348 100.085114 56.023651 100.087494 36.860836 100.09243 87.984901 103.054611 1520.971313 104.065239 85.778496 105.034325 84.241776 105.069832 3141.996094 105.077415 126.510239 107.049477 807.065796 108.081352 872.451904 110.096725 825.127075 112.075203 116.149834 112.111603 259.674316 115.054062 34.547092 118.041626 449.047211 119.049408 562.321777 120.082581 78.573013 121.064812 1333.508911 122.096825 571.92041 123.081131 66.295044 125.061478 48.504353 126.091103 3899.681152 126.103973 40.367298 131.049881 129.080521 131.057404 74.503166 132.035034 28.998299 132.056793 40.80677 133.064407 1626.28418 133.077972 43.850533 133.088409 62.349102 134.065979 78.068375 134.072418 2883.493652 134.080719 23.785835 135.043625 1468.946411 135.07428 157.117996 137.057709 202.368866 137.064423 32.890106 137.097351 123.192688 140.106689 350.777985 142.077774 15.349054 148.112061 62.383442 149.058701 315.035797 150.067383 5692.319336 150.078186 52.546734 150.127899 2583.443848 150.143616 37.613121 165.068512 61.856487 165.091156 16697.138672 165.099564 87.003838 165.108398 22.765305 165.891876 18.604864 166.063873 53.947365 166.123062 249.207031 166.403 14.080642 168.077087 116.863243 168.120667 66.541664 168.138428 28528.642578 168.153366 145.295654 181.083038 75.057648 183.101318 192.009705 245.153214 64.430313 332.220795 170.343124 350.233063 7239.311523 350.252869 29.26055 351.220001 42.094521 352.225739 37.858265 END IONS BEGIN IONS TITLE=CCMSLIB00016269400 PEPMASS=407.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alacepril [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27) INCHIAUX=FHHHOYXPRDYHEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269400 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269400 SCANS=5514 43.018402 1935.678955 58.997765 90.606468 69.033707 461.142548 70.065292 8233.974609 70.073166 84.188889 75.02684 785.893677 103.021194 602.707092 117.036896 244.690155 138.091354 258.218109 145.03157 1721.457153 166.087646 96.264633 172.078629 359.620544 214.09024 642.137329 END IONS BEGIN IONS TITLE=CCMSLIB00016269401 PEPMASS=274.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bamaluzole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cnc2c1ccnc2OCc1ccccc1Cl INCHI=InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3 INCHIAUX=XRGNABQSJLQUGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269401 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269401 SCANS=5515 63.02354 133.173615 65.038696 148.980499 72.984001 114.698212 74.9991 260.396698 89.038528 2772.179199 89.052574 68.204086 91.060226 22.365194 96.984787 57.284359 98.99958 1813.371826 100.996933 100.604988 121.064178 108.704712 125.015038 20664.382812 125.026314 91.479195 126.025345 51.061085 126.996307 52.996799 127.012115 797.479553 149.058304 127.962784 274.07486 172.048355 END IONS BEGIN IONS TITLE=CCMSLIB00016269402 PEPMASS=402.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rilmakalim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(S(=O)(=O)c3ccccc3)cc2)C(N2CCCC2=O)C1O INCHI=InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3 INCHIAUX=LKAQWOWWTKFLNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269402 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269402 SCANS=5516 41.03986 91.916153 43.018337 361.016937 44.013744 44.274899 50.015533 43.442097 51.024197 93.736465 57.071228 44.922359 59.049587 2005.473999 69.034279 431.273682 77.038818 5706.20752 77.050491 33.127197 78.047798 61.482079 79.053482 184.954605 86.060097 8654.635742 86.06926 74.752052 87.056992 129.340134 91.054512 372.419647 95.048508 252.419479 97.011284 53.766911 98.059166 118.970238 103.05407 148.611954 105.04525 272.628723 105.069527 776.108154 107.050964 128.937805 115.05629 117.995285 116.06321 126.792816 117.03157 96.277199 118.040863 183.352448 119.049316 1877.836914 119.06488 51.930183 125.00563 346.433838 129.071838 46.686863 131.049271 103.041145 133.064789 1625.588379 133.072922 62.813286 134.072723 4061.169189 134.089386 38.225506 135.087173 18.793737 136.40184 10.606934 141.000702 1113.617554 142.997833 73.586601 145.042038 44.675381 146.058853 51.092728 146.072372 244.942703 146.078751 69.024986 148.088913 87.550766 149.061859 129.504822 157.064941 78.681953 158.072433 352.575989 159.079224 33.880035 161.060623 373.92514 161.071167 212.429169 165.071884 42.812836 171.138702 18.124125 176.081863 94.77404 197.027298 155.698547 211.11142 74.821434 239.039398 38.806919 247.041199 350.741486 259.041931 743.437805 273.112152 27.68203 275.02002 16.819122 275.063507 16.195204 275.074158 5168.844727 275.087738 52.04866 277.069092 15.795495 299.073242 643.329346 301.103088 31.36698 301.109467 109.613274 313.054077 234.727509 317.08313 213.620956 330.084045 45.663589 344.110901 120.297836 END IONS BEGIN IONS TITLE=CCMSLIB00016269403 PEPMASS=300.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MCC-134 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=S)C1(C(=O)c2ccc(-n3ccnc3)cc2)CCC1 INCHI=InChI=1S/C16H17N3OS/c1-17-15(21)16(7-2-8-16)14(20)12-3-5-13(6-4-12)19-10-9-18-11-19/h3-6,9-11H,2,7-8H2,1H3,(H,17,21) INCHIAUX=TUMUOLDYJYUKOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269403 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269403 SCANS=5517 22.004692 11.0 55.025452 197.0 55.062729 117.0 58.452671 11.0 103.3517 11.0 113.628265 11.0 115.054039 122.0 130.067535 123.0 134.117966 11.0 138.770218 11.0 141.070129 101.0 144.06868 107.0 155.043594 11.0 191.799042 11.0 195.02298 11.0 196.083801 40.0 198.689758 11.0 199.084717 145.0 199.108398 61.0 211.086792 32.0 219.328003 11.0 224.07991 112.0 227.118942 506.0 242.9599 20.0 243.060287 131.0 248.662811 11.0 257.507538 11.0 258.17334 11.0 353.557251 11.0 373.826996 11.0 675.994141 11.0 891.780579 11.0 954.419617 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269404 PEPMASS=455.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VERAPAMIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269404 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269404 SCANS=5518 42.045971 93.52993 44.059948 292.480927 53.045547 40.213348 55.025452 110.585716 55.060749 44.774155 57.041187 175.328018 58.071648 2552.126221 58.077843 80.246521 67.059059 21.363791 69.074265 103.756699 70.069717 202.781815 73.068893 39.744102 77.04203 592.300232 77.046532 25.877729 79.058128 1801.212402 79.067619 60.79911 79.110367 23.306612 80.052467 113.621033 81.036865 30.892786 81.07283 74.553978 84.083786 463.44696 86.098778 621.181396 90.048698 91.453827 91.056625 1068.266724 93.034416 83.19371 93.071739 203.626999 94.044319 186.994339 94.066315 236.865219 94.078804 121.237747 95.05024 192.961105 95.08728 313.945496 96.059387 40.355968 96.082741 464.266541 103.055885 1936.029175 103.068329 49.245499 105.07122 7164.616699 105.084496 52.116013 106.039421 64.632645 107.050774 1309.02832 107.085876 129.327087 109.067337 162.151855 110.097824 187.131821 115.055847 24.116228 117.069969 117.017288 118.041977 1378.852783 119.042534 39.12553 120.057632 1164.505005 120.064339 139.037521 121.065231 1766.415527 121.072113 45.950989 122.090042 46.267029 122.0979 574.796082 123.045921 113.513451 124.053223 237.10289 131.049088 306.481628 133.065079 4264.263672 133.078598 226.905975 134.072784 4515.360352 135.044144 2139.759521 135.061783 40.590389 137.060379 776.222778 137.096924 91.540977 146.071381 246.997238 147.080582 158.488159 149.059158 499.211182 149.064331 80.921898 149.07196 104.481628 150.067673 16397.005859 150.081985 204.773331 152.083298 482.105591 157.083038 57.48827 159.079636 67.251221 160.081253 75.287506 163.0737 117.446449 164.084549 71.743065 165.07666 87.850243 165.090988 55291.382812 165.100739 74.167213 165.107834 560.846313 165.11499 44.955273 165.206741 38.124649 165.749741 17.473969 165.927094 54.408924 165.992142 34.072651 166.123688 43.030605 166.159302 41.421772 166.204681 22.773531 166.278992 24.178488 166.301102 41.558769 166.762009 25.280283 166.901932 20.115501 176.071854 126.795158 176.082458 32.571709 177.075897 19.376593 177.090378 1159.449707 186.093246 33.8694 187.097763 51.442406 188.104065 55.380825 190.086594 99.333504 191.105835 161.916534 194.117096 205.810638 202.084702 71.842468 217.109406 91.288658 217.121704 85.853798 218.11554 307.56311 230.118546 54.568459 233.151718 148.485916 234.146576 90.573105 234.160004 64.665627 243.141205 212.011337 245.139191 61.920441 245.146332 46.19062 260.164459 3247.772217 261.148499 171.215408 261.158691 486.843658 264.193115 51.737873 303.206482 13397.393555 303.217255 217.485733 304.196838 194.604095 304.959991 31.99254 317.22525 21.856255 455.290283 7265.791504 455.308655 105.474884 455.323303 22.932001 END IONS BEGIN IONS TITLE=CCMSLIB00016269406 PEPMASS=545.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opigolix [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1 INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31) INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269406 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269406 SCANS=5520 88.067665 115.030441 89.074059 523.125549 113.020653 81.532326 119.038315 161.615845 138.034851 81.806038 141.015045 3101.079102 181.992966 303.083771 201.996948 478.696716 253.029236 114.650055 255.071106 231.872971 273.035431 1537.943481 273.076202 84.859375 275.030334 78.068428 279.056488 1068.146729 279.06778 57.273708 299.06308 2245.290527 327.023163 537.684814 329.021851 111.680763 345.081512 126.022896 349.078064 82.558998 351.080933 73.03421 353.071503 659.756592 365.089813 444.282715 373.078033 924.927612 393.083405 1511.055542 423.041016 186.94841 441.052185 1540.753174 459.061829 496.867462 461.06308 198.330063 474.071167 990.352417 475.053894 216.680496 476.079315 117.50943 526.103271 158.536102 528.100952 149.653824 545.11145 1344.811768 END IONS BEGIN IONS TITLE=CCMSLIB00016269407 PEPMASS=567.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opigolix [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1 INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31) INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269407 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269407 SCANS=5521 397.073334 56.49329 397.082092 36.56731 417.080597 144.950195 417.090302 144.770615 481.044891 159.887177 496.054718 124.457405 496.062134 28.725075 523.063721 41.379223 523.072754 50.309208 547.077942 17.806517 547.087158 57.753593 567.091675 1081.684692 567.095276 176.237076 568.0896 77.161751 568.117615 44.392166 END IONS BEGIN IONS TITLE=CCMSLIB00016269408 PEPMASS=463.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dorzagliatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(C(=O)Nc1nn(CC(O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O INCHI=InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31) INCHIAUX=HMUMWSORCUWQJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269408 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269408 SCANS=5522 39.033554 117.229744 41.049229 344.291229 43.064751 420.799225 53.046356 267.271301 55.024837 146.974258 66.038353 203.403152 67.02256 60.860138 67.046623 2243.272217 68.064941 72.866043 69.036942 160.521072 69.07473 1042.178101 69.085625 40.102478 80.052773 2097.219727 81.036606 242.075577 81.060608 1416.369019 82.032028 1914.547607 84.059364 71.457329 94.030724 4976.239258 94.042404 54.400909 94.067818 35.1059 95.038795 5535.594238 95.089317 139.337952 96.057533 109.093933 103.055626 111.450439 107.087372 64.870087 108.035995 98.567352 108.045433 4771.994629 110.072853 50.056007 111.001312 656.208923 115.05497 161.122696 121.040398 66.323105 126.996147 72.370224 129.012726 183.081543 131.050354 127.181999 132.057571 120.944847 133.060303 48.129662 138.994507 163.421097 139.006729 539.099731 139.032196 69.520172 140.078613 35.615253 143.073395 248.884262 150.091949 161.848724 151.093979 59.344074 154.988815 1058.071167 156.98439 56.364571 159.067795 147.006683 160.051712 71.750755 165.010086 420.960205 167.027771 125.33429 173.081177 109.026764 181.005463 155.992737 194.014206 152.275513 195.018448 57.301487 195.040527 61.56427 208.052216 250.065765 210.031235 829.52124 212.025681 93.970558 222.014664 87.439285 222.031754 12543.601562 222.895706 25.205671 224.036438 81.010239 236.047073 5237.79541 236.071335 72.196915 250.100479 41.909401 262.106018 126.301414 278.071411 61.985447 278.094147 40391.03125 278.114716 237.488632 278.578491 30.608786 278.588989 45.8759 279.048157 27.461054 279.074188 31.153858 279.333984 45.677364 279.36618 21.537592 279.962952 17.894361 280.24472 11.876208 417.162323 118.308617 445.166473 223.928665 END IONS BEGIN IONS TITLE=CCMSLIB00016269409 PEPMASS=485.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dorzagliatin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(C(=O)Nc1nn(CC(O)CO)cc1)N1CC(Oc2ccccc2Cl)=CC1=O INCHI=InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31) INCHIAUX=HMUMWSORCUWQJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269409 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269409 SCANS=5523 57.258347 11.0 64.397507 11.0 72.623924 11.0 73.111862 11.0 82.071823 11.0 91.86869 11.0 95.105919 11.0 105.760468 11.0 121.619011 11.0 125.571869 11.0 134.161621 11.0 139.288742 11.0 144.776459 11.0 202.256668 11.0 224.88942 11.0 236.829819 11.0 333.003571 11.0 375.553802 11.0 396.87384 11.0 426.79126 11.0 444.214172 11.0 451.513184 11.0 467.141266 65.0 485.13974 45.0 485.156097 196.0 585.182922 11.0 619.407593 11.0 637.661743 11.0 666.845459 11.0 728.595825 11.0 795.453186 11.0 823.731873 11.0 901.374695 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269410 PEPMASS=328.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Norelgestromin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3 INCHIAUX=ISHXLNHNDMZNMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269410 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269410 SCANS=5524 39.035652 93.191422 41.050018 152.970963 43.027946 133.300537 51.031551 198.77179 53.011028 121.706558 53.046185 1383.424072 54.041656 121.845131 55.024879 207.265427 55.061256 692.110107 56.056374 98.400513 57.04002 69.661003 65.044228 301.715179 67.047096 71.991035 67.059723 1823.502441 68.05426 101.918221 69.07415 162.12735 72.049629 110.653969 77.042297 2695.110352 78.035873 110.904991 79.057655 5509.629883 80.052856 1137.709961 80.066406 176.062241 81.036255 377.000366 81.073097 1694.337891 82.067581 502.806854 89.040657 100.38723 91.056534 5395.367188 92.051216 230.268387 92.064377 124.594284 93.059486 378.163177 93.072121 2170.915527 94.066757 451.572601 95.051216 199.993988 95.08815 586.316833 96.046593 212.523865 96.083786 105.715034 97.066994 92.544785 98.061829 5553.245605 99.057487 71.09774 103.055687 748.036316 104.050934 149.413406 104.063332 158.928421 105.071144 3314.696045 106.066315 1254.878174 106.079697 86.057693 107.050957 75.627396 107.086922 1113.15271 108.082092 617.021729 109.103081 325.610229 110.061966 160.724731 112.077484 88.263138 115.055176 783.416748 116.049957 81.532089 116.056633 100.524345 117.059052 182.674591 117.070724 2211.869141 118.078003 168.293533 119.086235 1419.546875 120.082031 448.275391 121.066238 74.237335 121.101593 387.962555 122.060722 379.471832 122.096954 244.379578 123.081421 199.91684 123.11853 337.437836 124.076561 10238.890625 127.055534 136.040222 128.062256 648.335205 129.07045 1613.688843 130.066086 258.136993 131.085739 1556.482178 132.081253 334.482269 133.101379 1152.95459 134.097427 208.193222 135.118713 260.529541 136.076263 216.23822 137.133728 83.255661 138.09166 476.354523 141.071121 310.765076 143.072861 177.412796 143.085983 859.04248 145.101456 1467.773682 146.096436 346.856415 147.116806 297.697723 149.098526 105.014473 150.09169 411.474915 154.077286 108.827934 155.085602 251.490433 157.087296 152.38829 157.101883 714.414673 158.095596 347.815552 159.080688 98.910667 159.116638 718.686768 160.112457 317.437805 161.132919 121.358376 162.09108 117.995834 164.1073 148.357147 167.08519 252.729691 169.100433 321.229218 170.096298 73.416382 171.116882 571.84436 172.110931 112.301636 173.132248 125.870018 175.149048 255.976959 176.105225 302.462128 176.11261 92.136971 178.122559 243.777863 179.086487 116.406898 181.100296 81.473305 183.11644 202.145172 185.120529 102.484573 185.132065 441.627197 186.128403 101.038429 187.147629 141.067444 192.094025 87.957428 195.103851 94.735924 195.116623 307.768036 196.107864 71.148254 197.132111 172.681564 198.127579 134.780457 199.147263 171.344345 201.165649 73.735435 206.154175 77.319481 207.116364 164.045654 209.134567 185.227524 213.152374 71.931107 214.157791 134.504852 218.155014 69.948479 222.128784 128.850418 223.136261 116.698395 223.147003 140.693192 225.16449 144.933289 227.180984 147.422974 228.176376 163.323166 235.149918 82.590523 237.1633 78.42598 238.157394 104.699287 242.189224 149.555725 242.1978 77.972878 249.165192 74.007446 260.201172 2603.736816 264.172882 159.409683 277.195557 72.974663 282.185181 79.996819 284.199738 84.405876 292.207092 128.978622 310.217346 510.930969 311.214752 98.907486 328.227081 21020.330078 328.249481 112.331711 END IONS BEGIN IONS TITLE=CCMSLIB00016269411 PEPMASS=305.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abbott 79175 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O INCHI=InChI=1S/C15H13FN2O4/c1-10(18(20)15(17)19)2-5-12-8-9-14(21-12)22-13-6-3-11(16)4-7-13/h3-4,6-10,20H,1H3,(H2,17,19) INCHIAUX=OLZHFFKRBCZHHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269411 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269411 SCANS=5525 37.019508 25.433733 39.034779 34.821449 41.049053 100.46785 42.045036 113.716881 43.02879 252.545135 52.026379 126.589172 53.009823 25.393059 53.046509 235.5047 54.041412 575.606262 55.025776 33.911736 56.05637 40.604 63.028133 29.612253 65.043571 119.054504 66.014854 93.029617 67.059387 98.474419 68.052727 15.039773 69.038361 88.699463 75.017342 28.954845 75.026749 557.155823 77.042282 357.401459 78.037109 76.27298 79.022377 120.19648 80.016716 351.270569 80.052742 1882.772095 81.0373 159.811996 82.007812 13.70527 84.046982 99.660767 91.056213 72.84063 93.035881 204.134323 93.05928 58.602028 94.007179 47.804253 94.067284 2092.979736 94.073166 59.134598 94.077141 55.760529 95.030937 1377.910645 95.042603 47.259888 95.049637 66.57653 101.040237 573.949707 104.050987 69.169785 107.050415 41.234596 108.012909 22.003876 108.045555 1242.710815 108.057404 17.122637 109.017349 109.075562 109.028664 63.419342 109.053658 47.236828 111.007896 75.351357 111.02536 116.38446 113.041 364.580261 115.055252 128.971069 119.048737 62.275677 121.045006 672.931335 122.061005 614.459106 123.025139 34.259941 123.036339 522.632263 124.990005 31.901533 129.044571 251.341858 132.045944 301.064423 133.043503 69.370514 136.040054 101.307693 149.040039 1239.054199 150.055328 804.194946 163.055191 48.235306 165.035675 29.83577 191.049576 94.202003 192.057709 33.558628 205.02951 1741.024658 205.064941 96.458443 220.072556 19.181847 234.092026 44.964397 END IONS BEGIN IONS TITLE=CCMSLIB00016269412 PEPMASS=571.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=carbenoxolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40) INCHIAUX=OBZHEBDUNPOCJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269412 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269412 SCANS=5526 43.028225 400.666168 43.064827 240.955917 55.024807 773.219727 55.061592 931.836548 57.076702 406.738037 67.059341 881.089355 69.038216 542.155762 69.074532 1909.880005 71.052879 224.133408 73.032867 956.852966 79.057487 513.361511 81.073235 4312.89502 83.052101 1638.664062 83.088799 1505.87793 91.056458 485.079681 93.072403 3363.070801 95.051178 779.847351 95.087555 7653.212891 97.066994 512.66272 97.102242 423.908295 101.025085 2855.52417 105.071236 2862.937012 107.051125 212.201111 107.086853 6664.650391 107.093346 257.625336 109.066208 528.774475 109.102516 4916.505859 111.08136 585.28717 111.118927 213.264557 117.070312 367.072235 119.086159 5255.624512 119.093857 332.854767 121.065262 923.187744 121.101707 8079.891602 123.080666 1083.362671 123.117958 3791.200684 125.097221 714.782227 131.085922 720.656006 133.101471 4082.389893 135.081024 2520.746582 135.117401 7694.186523 137.096924 358.298004 137.133377 871.75293 139.111969 1196.876709 143.085938 362.75943 145.101196 997.846375 147.080307 430.315094 147.117096 2371.634277 149.096329 6741.938965 149.132843 2328.378906 151.111893 353.164429 157.101898 598.023254 159.117722 1556.231323 161.095154 449.214417 161.133026 2263.948242 163.111298 741.071533 163.148438 1207.273682 165.12735 218.880188 167.106979 183.803558 169.100388 391.303162 171.116165 435.292755 173.095474 189.761322 173.131973 1781.171143 175.112595 372.536072 175.148483 2740.109131 177.125275 200.143463 177.16391 2146.970703 181.119873 193.261765 185.131332 644.309082 187.112183 393.316284 187.148697 841.364014 189.127777 322.421082 189.163818 4451.596191 191.142044 277.363007 191.179672 1256.190796 193.158066 238.38739 197.133301 310.980377 199.148575 1340.507935 201.16452 323.06189 203.143127 242.678833 205.156693 290.671844 207.172073 247.026154 211.150192 196.274078 213.1642 441.46817 215.142914 253.682724 215.17836 287.558197 217.158661 3581.824707 219.138794 259.550934 219.175232 593.656128 221.150879 214.857788 225.163162 230.311768 227.179916 544.622864 231.175262 471.262024 235.132324 269.387054 235.16893 1663.661865 241.195847 786.585327 245.153671 330.560913 245.191483 854.84259 249.148239 640.055969 253.197296 368.463806 255.210846 214.061264 257.18866 232.993591 259.171295 334.552277 259.206848 451.355713 261.148682 627.735474 263.164307 1896.643066 267.209106 754.321838 269.18866 205.096588 271.206329 570.983765 273.181641 391.024109 275.163971 269.937134 285.184204 202.919434 285.221069 1188.599365 287.197815 216.126831 289.183655 266.83725 289.217712 403.892151 291.194427 573.448425 293.2276 341.781128 299.202362 407.447723 301.216766 320.330261 303.193329 592.521423 307.24295 202.357849 311.238129 796.657227 313.217194 256.635834 313.249054 217.747314 315.233856 230.606339 317.211243 3950.283203 327.231689 385.232025 332.228882 191.417343 335.184509 1009.301941 339.234528 350.204651 343.228241 859.079895 351.232849 213.284805 353.249481 199.729004 357.243317 2914.283203 369.242096 1206.518311 379.263336 189.451965 383.257294 880.319824 385.273041 374.551941 389.320312 1545.505737 392.273804 185.963089 397.272736 343.063965 407.331604 3935.764893 411.289215 201.185043 425.34024 384.284424 435.326416 3541.283447 453.337006 40517.375 453.363403 686.75061 526.360229 263.728851 571.361389 775.104614 END IONS BEGIN IONS TITLE=CCMSLIB00016269413 PEPMASS=419.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162742 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCCCC(N)C(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1 INCHI=InChI=1S/C21H26N2O7/c22-6-2-1-3-14(23)21(28)30-19-10-13-16(26)8-12(24)9-18(13)29-20(19)11-4-5-15(25)17(27)7-11/h4-5,7-9,14,19-20,24-27H,1-3,6,10,22-23H2 INCHIAUX=TYXMEQGHBMDCKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269413 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269413 SCANS=5527 84.081619 950.529419 95.050293 77.912369 123.044807 3566.626953 130.0867 482.260956 147.041504 75.363731 147.047348 145.609512 189.057144 50.554634 273.077026 527.0271 END IONS BEGIN IONS TITLE=CCMSLIB00016269414 PEPMASS=522.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=M37E3NE7QB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2ccccc2)cc(Nc2ccc(CCNCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)cc2)cc1 INCHI=InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38) INCHIAUX=LGFPFBZHAODPHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269414 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269414 SCANS=5528 91.055023 236.176971 118.065506 1267.033203 128.061844 94.551384 130.066879 32.384705 153.070404 99.116379 162.05423 39.90554 168.055939 19.435081 184.08963 33.120621 188.070908 676.480957 198.091522 251.189499 229.093658 13.264385 271.127655 54.16008 275.128815 21.793331 286.123138 143.858765 288.136597 79.112846 300.137543 16.292347 302.144775 65.619186 302.154663 8353.606445 302.171417 34.275337 302.179016 37.329113 303.134003 17.410852 303.138458 33.293121 303.183899 14.036598 317.1651 178.81778 317.172485 84.044876 318.160004 18.14934 330.176239 18.06175 504.235046 77.214317 END IONS BEGIN IONS TITLE=CCMSLIB00016269415 PEPMASS=407.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=floctafenine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC(O)CO)c1ccccc1Nc1c2cccc(C(F)(F)F)c2ncc1 INCHI=InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25) INCHIAUX=APQPGQGAWABJLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269415 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269415 SCANS=5529 45.039005 104.658936 77.042213 256.893738 247.066849 127.895317 267.072235 1039.901367 273.066376 1004.474487 291.079041 268.257935 293.065338 113.650337 293.071991 128.862228 295.068115 29109.029297 295.081238 33.474133 296.047089 109.142738 296.984467 18.707033 313.078217 1227.793579 314.865997 45.89344 315.051208 184.922852 315.074493 58535.257812 315.095581 609.62439 315.60321 67.693405 316.228546 59.582897 316.584625 39.155838 316.706512 23.974419 316.991669 32.632511 317.07193 60.485855 318.210419 25.347334 333.072662 51.419044 333.085846 2848.40332 347.103241 658.398499 389.110443 805.028442 389.131836 100.722717 407.121613 6346.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016269416 PEPMASS=309.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=156743-65-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3 INCHIAUX=RPYWXZCFYPVCNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269416 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269416 SCANS=5530 42.03883 107.0 80.063828 45.0 121.06501 235.0 158.083649 103.0 161.061584 83.0 169.073929 78.0 171.090988 535.0 197.107803 71.0 209.103073 177.0 223.121674 100.0 234.091965 95.0 236.071411 81.0 238.083435 80.0 249.10376 77.0 251.110718 125.0 262.109772 55.0 266.142731 76.0 279.105499 112.0 281.128052 123.0 294.135468 81.0 295.139557 194.0 309.163025 394.122314 393.174377 130.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269417 PEPMASS=482.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK 598809 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1 INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3 INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269417 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269417 SCANS=5531 41.04459 237.63475 42.039467 1375.093994 55.032784 57.449474 55.045403 180.66684 55.058105 587.893188 56.053154 440.398285 58.068504 508.944031 65.040878 268.962646 68.051964 377.996002 70.067467 2046.878662 81.058525 262.114349 82.030418 303.19278 83.074974 422.340759 83.08429 31.038113 88.023148 94.720924 94.065338 69.973167 95.059517 39.83213 100.025597 79.926178 109.042442 192.423355 115.032486 54.137966 134.053467 41.607838 136.051559 1764.28125 141.047638 49.526638 148.055374 430.778717 148.068817 109.950974 160.068222 939.718811 177.031906 663.977783 201.033295 96.062019 201.053207 94.752899 203.048538 79.893494 209.049561 222.463959 209.057648 521.319092 216.043915 176.621201 217.051987 378.459015 229.063599 1512.244263 231.079605 279.900604 237.069199 58.92664 237.080475 6141.5 237.087799 147.964066 238.075546 71.832634 239.06929 58.972813 239.075577 129.130173 241.060822 101.718597 244.072678 99.587753 245.08194 3568.56543 258.090149 6181.024902 258.105957 19.590195 258.122742 37.294212 259.102325 41.630493 259.420746 15.958119 284.105133 168.101135 286.056305 10.3528 286.121094 26427.757812 286.14212 45.941456 286.999847 14.67641 287.072601 10.441791 287.14859 75.643906 287.924774 28.883781 288.118683 31.380543 288.295349 15.383697 318.094452 315.175354 482.162598 505.7034 482.184753 13.891934 END IONS BEGIN IONS TITLE=CCMSLIB00016269418 PEPMASS=261.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dezinamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1 INCHI=InChI=1S/C11H11F3N2O2/c12-11(13,14)7-2-1-3-8(4-7)18-9-5-16(6-9)10(15)17/h1-4,9H,5-6H2,(H2,15,17) INCHIAUX=LIAILJLSVRAGSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269418 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269418 SCANS=5532 44.018383 203.222504 54.037682 375.127563 56.016083 249.892349 56.053188 3193.374268 66.017921 93.339302 68.996109 39.525192 77.040672 324.835541 82.03157 328.003967 95.031349 67.072441 97.046143 140.078491 104.061783 36.862686 107.012352 92.53582 109.04393 126.816391 127.035553 3292.280518 128.615738 42.057117 130.064941 170.08699 131.049454 263.336334 133.045456 1786.57251 143.02951 57.266899 145.02652 785.648499 147.041092 215.984665 149.039719 150.537933 151.034653 110.638664 153.049683 492.839722 155.031799 86.297165 158.060638 60.174305 169.046692 52.223248 173.056961 126.120079 175.036102 2884.109863 175.048203 44.535347 178.06778 150.787872 181.044662 396.931 201.05162 117.20993 261.085632 279.319244 END IONS BEGIN IONS TITLE=CCMSLIB00016269419 PEPMASS=469.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=A-690344 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(CCCCN2CCN(c3nc(C(C)(C)C)nc(C(F)(F)F)c3)CC2)c(=O)[nH]c1=O INCHI=InChI=1S/C22H31F3N6O2/c1-15-14-31(20(33)28-18(15)32)8-6-5-7-29-9-11-30(12-10-29)17-13-16(22(23,24)25)26-19(27-17)21(2,3)4/h13-14H,5-12H2,1-4H3,(H,28,32,33) INCHIAUX=LRAYIUHUAWSEDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269419 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269419 SCANS=5533 41.031258 102.125992 41.0448 153.877899 44.055058 214.216858 55.021824 493.363251 55.057999 1064.54248 56.053623 926.212097 57.073215 453.406769 68.051498 214.546753 69.073318 166.086655 70.067589 126.506538 71.062248 111.206894 72.084145 42.389877 80.051781 98.646118 82.067451 139.323471 84.046669 189.316208 84.069679 105.656654 84.081955 479.260925 93.071106 94.830719 96.04538 7420.296875 96.081825 369.964783 97.040588 21.773348 98.09745 6602.253906 98.110603 75.719223 99.091843 25.437025 108.080399 44.379761 109.039192 85.313629 110.024734 320.238373 110.060745 193.210526 110.097694 108.042702 112.113251 129.512405 120.081192 563.556702 121.065018 43.743755 127.050926 2862.407471 136.09848 37.799427 138.091492 1761.890869 139.050812 4080.637695 140.062759 36.191593 140.106674 152.062775 149.03212 41.418133 151.122452 161.883972 163.047943 172.849487 163.099762 24.29871 181.097672 3967.521973 181.1091 27.921743 190.058487 424.157959 203.067444 69.389114 204.063232 39.234955 205.096924 196.335022 216.075241 114.253181 224.139359 1547.942261 229.085693 35.467518 230.08847 177.75 231.098511 487.623444 246.079636 73.178688 246.121231 16430.46875 246.133957 88.438293 246.955444 16.067959 247.111954 65.835686 247.33699 12.015667 250.154877 755.402832 251.150833 886.086792 252.165955 38.832207 257.115448 114.746231 260.137573 30.939089 272.136841 2276.252197 273.127991 60.188431 274.152771 2506.862305 289.164185 100.62355 343.209869 1143.498413 426.213013 98.342926 426.247009 920.613525 469.160339 21.164219 469.253387 15961.015625 469.277985 156.035248 469.307648 26.182621 END IONS BEGIN IONS TITLE=CCMSLIB00016269420 PEPMASS=509.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BELNACASAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31) INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269420 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269420 SCANS=5534 70.067497 11811.5 70.077545 173.395355 70.125381 23.177717 82.031059 106.805443 83.012535 93.178886 100.040932 376.053711 102.092445 167.279694 126.011589 78.526909 128.033844 485.946167 128.070862 1434.699707 146.080994 771.235413 154.005341 14681.852539 154.021072 153.218216 156.002686 2810.181641 156.065781 374.671875 169.097488 141.550354 174.076294 1007.50531 197.091873 73.606407 239.094254 2148.075684 239.112061 29.566833 241.089172 216.297607 243.133957 6761.634766 243.164078 43.08633 267.089874 928.695007 END IONS BEGIN IONS TITLE=CCMSLIB00016269421 PEPMASS=475.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CRTh2 antagonist 2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1c(CC(=O)O)c(Cl)nc(Cc2ccc(NC(=O)c3cc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C26H23ClN4O3/c1-31(2)25-21(15-23(32)33)24(27)29-22(30-25)13-16-7-11-20(12-8-16)28-26(34)19-10-9-17-5-3-4-6-18(17)14-19/h3-12,14H,13,15H2,1-2H3,(H,28,34)(H,32,33) INCHIAUX=CUNNBJJEJUDKNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269421 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269421 SCANS=5535 42.039406 128.207596 44.055206 451.271729 55.0224 221.147552 56.053036 72.718765 66.035797 345.83316 68.052132 2487.241943 71.062706 1319.870483 72.046715 1667.129517 72.055344 59.367119 75.996384 276.776123 77.039825 251.087906 80.015343 259.187805 80.050133 77.032753 81.059883 106.875664 82.030342 631.385986 82.066956 779.570679 83.061874 68.539825 93.045692 810.377014 96.045166 206.752579 97.076973 247.179749 102.012794 173.707443 106.066879 139.600479 107.037956 37.990765 107.061142 444.407867 108.043266 30.56847 109.076683 2638.964111 111.054504 61.991791 115.018753 101.279648 116.028023 237.564423 125.071068 13082.056641 125.077957 63.627453 125.08567 53.485069 126.066429 94.887589 127.031746 32.737457 127.054802 11487.577148 127.06559 148.869705 128.011475 88.815216 128.027756 78.167351 129.069672 932.117737 131.060318 133.78212 132.020508 145.437729 132.045029 988.975525 141.020584 234.135437 141.069107 366.139832 143.037125 4259.858398 143.085754 132.922989 144.045929 115.456268 145.034943 410.1651 145.052948 451.181183 145.064896 2317.546387 153.065613 818.687866 155.038147 223.000198 155.049316 35115.753906 155.061295 2978.290527 155.26326 47.744228 155.853424 40.21489 167.046722 69.880493 168.034027 91.012657 169.065445 1144.224854 172.065308 142.481689 182.050034 141.929443 184.065109 199.82164 189.042816 18.202763 210.044479 88.99221 211.045715 80.092529 230.095398 130.66951 258.095001 60.672558 260.107452 1200.606567 269.106079 353.513702 275.106659 234.973862 287.069641 156.780487 287.118683 477.746124 299.118134 198.778168 301.085358 891.911194 303.083496 147.067764 303.102783 169.939285 322.094666 129.15976 347.090271 695.690857 393.174377 56.749207 395.186005 132.958801 397.123871 598.414062 397.163666 207.282318 399.144989 50.988247 400.13147 95.726601 402.102783 56.647438 411.13446 71.755974 411.18158 6301.648926 412.202759 89.229332 414.124939 80.100174 425.121429 139.998184 429.146973 15032.295898 429.164429 156.571533 430.951935 26.680727 431.163757 2667.95166 439.174774 397.556519 447.155945 877.235352 457.141663 1901.164551 459.14212 598.985596 475.152802 23118.753906 475.181946 149.986298 475.219116 24.679472 476.583588 30.47473 478.467255 30.37977 END IONS BEGIN IONS TITLE=CCMSLIB00016269422 PEPMASS=497.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CRTh2 antagonist 2 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1c(CC(=O)O)c(Cl)nc(Cc2ccc(NC(=O)c3cc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C26H23ClN4O3/c1-31(2)25-21(15-23(32)33)24(27)29-22(30-25)13-16-7-11-20(12-8-16)28-26(34)19-10-9-17-5-3-4-6-18(17)14-19/h3-12,14H,13,15H2,1-2H3,(H,28,34)(H,32,33) INCHIAUX=CUNNBJJEJUDKNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269422 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269422 SCANS=5536 155.049408 68.419571 309.097595 72.646553 433.161926 513.352173 497.136475 276.441254 499.129852 234.40509 END IONS BEGIN IONS TITLE=CCMSLIB00016269423 PEPMASS=278.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R 836 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn2c(CC)nc(N3CCSCC3)cc2n1 INCHI=InChI=1S/C13H19N5S/c1-3-10-14-13-9-12(17-5-7-19-8-6-17)15-11(4-2)18(13)16-10/h9H,3-8H2,1-2H3 INCHIAUX=REDGEKFPWREXGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269423 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269423 SCANS=5537 41.040443 78.175064 42.033207 121.628342 43.028606 58.489105 44.979588 2933.403076 44.982952 23.393522 44.988815 87.373268 46.99548 109.758377 52.018295 525.826477 53.038956 596.48999 54.034603 405.407898 54.07856 22.532793 56.049999 1240.105957 58.995354 2449.770264 59.00182 26.054508 60.002888 2667.832031 61.017262 88.353203 67.029716 262.772919 67.040825 59.008427 68.049232 339.092987 68.979515 1049.688843 68.989548 36.649063 69.974495 162.579514 70.995651 169.657166 71.060768 440.138214 73.010559 111.209282 77.039505 110.500145 78.033821 238.326691 79.055794 113.662827 80.038017 87.405777 80.049675 1255.19104 81.04454 718.198486 82.064812 43.446133 83.059341 183.407104 83.990372 388.200378 85.010666 2399.327881 86.00618 178.50975 87.02639 5000.82666 88.022362 192.438675 92.037537 41.073406 92.051437 87.589691 93.044548 186.296967 93.058754 128.830124 94.039444 136.336578 97.075363 149.047318 98.005852 462.42807 98.071465 385.406769 100.022316 86.600052 102.037529 97.756134 104.049011 39.636658 107.061058 239.356918 107.073799 25.415226 108.055862 906.755798 110.004471 93.335548 110.071136 606.123291 112.02166 4137.908203 112.031998 46.104198 113.015007 170.347641 121.063622 131.754211 122.070206 269.234375 123.00058 146.700134 124.021271 93.315498 124.085251 246.120483 124.092224 64.758682 125.016273 41.853695 125.027992 47.885059 126.032379 81.302231 126.037369 1154.743286 128.083435 105.427429 134.059341 65.992363 135.067307 890.72229 135.079117 349.513458 136.086334 2152.24585 137.083633 339.155701 138.036301 204.303314 138.101761 86.424217 140.027557 334.056793 140.052841 330.591949 141.046265 86.968193 142.040344 57.341637 148.072845 223.244934 148.087021 77.782173 149.081345 393.358948 150.103531 49.523212 151.033432 42.391426 152.032471 66.857079 154.043518 216.566055 162.089294 176.783386 162.092041 160.616547 163.097748 2816.23877 163.112839 40.922249 165.035965 136.61734 167.038055 434.343201 167.063675 537.174316 168.058823 1295.789795 168.085068 235.371155 175.095871 19.290867 177.11409 517.419189 180.057709 300.913422 182.072372 73.400543 189.114288 345.923309 195.070007 3149.198242 195.088257 21.190527 195.094376 75.942451 196.064743 165.241119 204.123306 35.088802 206.072372 109.715706 208.077347 48.414471 218.139709 19.298779 223.083618 32.296623 223.101257 13114.867188 223.118515 34.660786 223.881393 16.253036 224.026108 37.180378 224.129501 15.757441 225.020004 10.209556 250.110611 206.88031 278.143524 23237.603516 278.154724 37.343281 278.164093 119.981171 279.929138 24.265108 END IONS BEGIN IONS TITLE=CCMSLIB00016269424 PEPMASS=303.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=261365-11-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cc1c(-c2ccc(P(=O)(O)O)o2)nc(N)s1 INCHI=InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16) INCHIAUX=XJMYIJPPDSZOPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269424 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269424 SCANS=5539 41.039173 116.864403 43.030289 157.692841 44.980164 82.680382 53.03891 74.196014 54.034088 63.505646 55.054832 73.648987 58.995693 105.412994 65.038002 200.886276 66.033531 168.72525 68.050041 112.735886 75.024696 76.485596 77.038208 120.185562 79.042587 88.224518 79.05571 109.828148 80.049126 648.36322 81.069809 63.282005 83.989922 164.591873 90.034218 80.379074 91.054848 413.141449 92.049568 2772.75415 94.030006 80.4422 94.06488 112.793373 94.994102 64.258522 96.003288 586.141235 97.010857 479.646118 99.026695 61.175182 101.042816 64.82859 102.033951 799.206848 103.054947 138.017059 105.069847 140.477783 106.053558 230.337509 106.064896 93.005722 107.086784 173.087784 108.004372 93.247597 108.045898 103.291557 109.010826 1215.257446 109.051819 108.270584 110.005028 283.135284 111.027122 155.067612 113.016632 119.63031 115.054054 425.212494 116.048798 58.713028 117.044655 98.700287 117.07 391.460236 118.052902 293.955902 118.065392 79.125298 119.072723 249.485489 120.044373 2496.333984 121.088577 72.311134 122.007233 248.16391 123.014069 849.45282 124.031921 97.728737 125.005737 62.551994 130.064072 72.558708 131.072647 52.397209 132.043854 141.932755 133.05365 161.331711 133.074203 89.733101 134.004807 154.609131 134.095016 485.384186 136.039444 273.148193 137.017181 464.621246 138.013504 157.170013 139.032745 769.077026 140.015472 218.064041 142.990799 54.742649 144.082214 45.053608 145.065231 43.237114 146.06134 250.34288 146.075302 61.192558 146.095428 89.155289 147.067719 368.606506 150.02449 2580.030518 151.008423 118.16568 151.03241 6471.433105 151.048203 99.119675 151.05191 109.605621 152.016373 1388.448242 152.038651 375.473785 153.024399 141.156281 154.004257 84.955605 157.99794 131.388275 160.074738 153.75647 162.000381 71.908333 162.04744 40.517712 162.091171 350.073944 163.033905 188.560364 164.014282 92.659294 165.035294 56.371143 165.051102 164.681213 167.027176 686.335876 168.010895 421.26239 172.9841 108.475784 177.011414 148.821548 178.055481 227.877411 179.010849 69.115929 179.027191 3013.885498 179.040771 134.063019 180.057083 68.563286 182.000412 74.931931 184.014313 71.312546 186.984604 78.755165 193.078674 1454.522095 194.063171 85.223793 194.079971 72.843109 195.022583 1068.928589 196.967194 83.459366 209.010406 139.956406 214.97963 294.110016 215.003876 363.645142 221.074631 445.284973 223.090042 1511.547485 226.061279 180.148605 228.985092 158.06749 239.039139 96.532799 241.990875 2981.283936 243.003662 152.803329 257.011017 58.239033 257.051514 227.765625 258.9935 81.881447 260.000793 910.582336 285.033386 150.236237 285.045319 27137.980469 285.063507 67.464073 285.070068 47.152813 286.087524 45.644958 287.041534 182.60318 303.056396 3727.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016269425 PEPMASS=462.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ranbezolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C21H24FN5O6/c1-14(28)23-11-17-13-26(21(29)33-17)15-2-4-19(18(22)10-15)25-8-6-24(7-9-25)12-16-3-5-20(32-16)27(30)31/h2-5,10,17H,6-9,11-13H2,1H3,(H,23,28) INCHIAUX=PWHNTOQANLCTHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269425 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269425 SCANS=5540 56.049717 1304.756104 84.044952 246.394989 126.018097 533.030212 133.074203 182.860306 135.045975 118.782913 137.064804 106.734879 138.059311 716.769958 148.057175 183.185944 151.078156 271.359406 153.08252 4316.539062 160.086014 213.686829 163.068481 191.214645 165.083191 480.128113 176.073181 132.25267 179.060471 219.841629 188.118088 559.682434 191.097946 5739.815918 195.091583 563.862976 197.07309 350.622742 209.129532 118.524017 213.12645 142.987534 229.145233 45.638794 233.131958 225.25087 236.121246 238.14856 250.135513 9964.394531 250.146439 273.619476 250.267456 16.325626 251.954361 31.006229 252.115158 852.600464 272.161346 440.627502 281.117554 193.630768 292.169037 5735.517578 294.054688 99.173477 294.103302 156.540909 294.125427 65386.902344 294.147461 899.600464 296.184723 92.02935 319.122498 412.117401 333.138916 68.674377 335.149261 480.46283 336.159943 8182.155762 336.179718 113.035583 349.164215 145.943939 386.159546 52.17527 420.165833 689.002625 462.177155 1233.466553 END IONS BEGIN IONS TITLE=CCMSLIB00016269426 PEPMASS=484.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ranbezolid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)cc2)C(=O)O1 INCHI=InChI=1S/C21H24FN5O6/c1-14(28)23-11-17-13-26(21(29)33-17)15-2-4-19(18(22)10-15)25-8-6-24(7-9-25)12-16-3-5-20(32-16)27(30)31/h2-5,10,17H,6-9,11-13H2,1H3,(H,23,28) INCHIAUX=PWHNTOQANLCTHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269426 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269426 SCANS=5541 356.125336 44.088444 415.172791 33.910164 484.160767 4974.912598 484.183502 82.614929 486.150055 24.047173 END IONS BEGIN IONS TITLE=CCMSLIB00016269427 PEPMASS=460.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0731 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1 INCHI=InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3 INCHIAUX=MYBGWENAVMIGMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269427 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269427 SCANS=5542 42.033985 304.433197 43.018093 94.088371 44.050022 224.267532 53.038265 113.53772 55.055153 222.926147 62.039471 244.174759 65.038986 104.847519 70.065315 11678.714844 70.073296 294.1586 73.044945 3777.50708 77.038467 705.195435 79.05439 67.496231 81.056435 89.645462 83.07238 212.601044 84.080612 1601.772827 88.055656 2678.258057 88.066322 10.679388 90.984169 40.627377 91.05423 20086.822266 91.368294 61.571316 96.08078 2187.614014 96.091507 278.524567 103.054039 888.268066 105.033539 4048.958008 105.069511 238.986984 107.051109 98.759804 114.071388 5157.977539 114.08181 104.941399 115.051422 246.966873 116.068359 62.590096 116.086853 27319.363281 116.094849 211.229187 116.100227 132.673264 116.943039 12.968415 117.043266 15.405957 118.065399 34.853298 119.048523 2880.943359 119.061859 53.453026 127.035606 3237.009766 127.122887 4927.219238 128.059891 60.238903 129.070648 368.105865 131.049393 188.982742 132.043625 59.357956 133.04567 128.77887 139.033493 132.065475 140.030945 377.013763 141.014267 573.804443 141.051041 158.562057 143.073532 374.482269 145.045242 197.011368 145.077454 280.216736 147.129395 10594.895508 151.034256 68.093414 153.052902 222.259369 154.046112 52.603573 156.060883 103.477188 157.064087 260.392456 159.04332 439.630249 165.049911 748.836731 166.046982 868.452148 166.064499 50.104034 168.060715 339.443665 169.05423 227.414261 173.048676 40.058613 173.108398 4261.980469 180.062363 77.508263 182.05867 132.840988 191.119492 209.702957 192.063828 161.975082 193.045425 237.34288 194.041336 2896.966309 196.055954 1816.240356 208.055862 378.64389 220.067444 98.211472 221.074936 449.698364 222.038605 90.875221 236.050888 95.509438 238.060333 50.604084 240.073303 32.305923 241.081024 1382.167847 243.097717 316.850128 253.083008 1013.546814 258.10498 125.773743 258.111481 161.7444 268.092316 1895.719849 268.104401 209.665787 269.075287 335.418121 270.108521 1418.60144 271.094849 195.26236 276.078888 112.273613 278.078369 129.624146 279.084167 122.840958 286.102844 953.553101 294.067688 99.448181 296.087646 4521.13623 296.100739 109.467842 297.065918 100.650909 314.097961 2304.105225 314.128998 11.717975 END IONS BEGIN IONS TITLE=CCMSLIB00016269428 PEPMASS=396.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pibaxizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C24H29NO4/c26-23(27)19-29-18-17-28-16-15-25-13-11-22(12-14-25)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10H,11-19H2,(H,26,27) INCHIAUX=KMUBBNQZNBTUSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269428 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269428 SCANS=5543 41.038841 51.886436 42.034035 200.942535 44.049339 102.094078 45.033573 696.284485 56.049644 2606.287598 58.066025 254.119675 68.04882 85.199799 70.065292 467.268738 72.081902 162.51651 74.060608 54.048714 77.038719 156.601089 79.054459 207.968475 80.050224 158.055969 82.065018 178.14827 82.068863 65.835991 84.081566 132.374237 88.077087 52.890942 91.054169 5155.995117 91.061142 66.785652 91.068008 36.881695 91.872276 23.537924 94.064957 174.037552 96.080544 1298.6073 100.075241 308.979218 103.039375 498.45343 103.054642 463.886841 105.070061 1136.951294 108.080498 944.591064 115.053848 520.401489 117.070007 1625.758667 126.091568 52.833073 127.05381 180.361481 128.062714 362.470642 129.069748 934.479919 129.079971 44.388538 130.085831 250.394196 141.069031 65.055763 143.085419 331.165985 145.066208 19.814863 152.06131 38.884041 153.068634 345.943024 155.058807 82.265602 155.085007 679.539673 165.074265 65.470688 167.084656 522.20282 169.102051 59.357853 170.096512 123.137215 172.112823 84.7444 176.086227 82.085136 176.091812 599.003601 178.076035 334.681 181.10228 72.798073 184.111145 71.840149 190.077957 136.703659 190.106644 593.164978 191.085907 308.334015 198.126556 43.796093 202.107086 591.496887 203.084229 304.938721 205.100052 337.568146 215.085602 56.128113 216.092163 95.46328 218.107834 324.17569 228.121552 245.380585 250.158768 60.094101 276.163544 227.367569 276.174774 9403.249023 276.191193 62.568424 276.201874 13.69334 276.337036 21.57687 277.153809 20.985514 294.180939 35.585777 294.188904 31.198538 338.210205 396.857239 396.217163 6419.406738 396.244141 23.145655 397.237427 56.398922 399.212921 17.624165 END IONS BEGIN IONS TITLE=CCMSLIB00016269429 PEPMASS=493.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tepotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1 INCHI=InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3 INCHIAUX=AHYMHWXQRWRBKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269429 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269429 SCANS=5544 39.023586 117.038902 41.039154 112.576866 42.03384 133.52948 44.050499 306.239502 55.054356 173.105743 57.058098 114.615135 58.065495 497.395599 67.053497 23.483103 69.057884 126.102348 69.069641 891.247437 70.065216 827.831116 82.065277 281.204559 82.071526 63.210693 83.072762 657.609009 83.083382 66.252831 96.080307 116.612457 98.096848 61.707134 110.096321 626.539124 112.091034 121.437912 112.101479 27.864557 112.112129 65073.839844 112.124916 702.522583 112.203857 23.421989 112.418854 32.697807 112.426453 17.596323 112.604836 22.252186 112.637627 18.873554 112.773262 28.595058 112.801979 12.944762 113.050354 16.804554 113.102646 15.883931 113.108719 154.457245 113.2015 10.048145 113.20929 29.46594 113.326958 10.334988 114.008095 13.720119 114.121582 59.987747 164.104858 52.10881 296.177277 107.421806 493.23703 156.141434 494.237274 28.696177 END IONS BEGIN IONS TITLE=CCMSLIB00016269430 PEPMASS=301.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=temazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)C(O)N=C(c2ccccc2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 INCHIAUX=SEQDDYPDSLOBDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269430 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269430 SCANS=5545 58.029686 135.506119 65.038368 145.781082 75.021103 55.351555 77.039017 1964.740112 77.043938 72.025589 89.038773 1652.421143 90.046417 431.32605 98.999092 498.747559 100.01754 238.755661 102.032974 48.701214 104.049881 1447.739868 104.057442 90.716805 105.033951 74.334381 106.065033 75.519569 107.073051 256.097565 110.999573 504.975037 114.034416 93.86718 117.05648 1207.69751 122.999062 207.614304 125.014915 2588.609863 125.032074 57.939892 127.016914 625.754333 132.06749 26.92416 135.996353 66.911217 138.009674 206.90387 140.025879 75.449524 150.010513 676.581055 151.054031 123.160278 152.025513 451.257355 152.061142 74.493309 154.004059 114.516411 162.009979 50.142479 164.001358 207.633621 165.06987 366.043182 177.021286 1453.207886 177.030029 36.355068 178.065369 119.656914 179.003342 140.674271 180.020767 970.325134 181.090546 82.549034 192.074753 75.010086 193.006851 24.344412 193.088623 2348.868652 193.115967 62.838699 194.084076 82.265816 205.075424 82.959892 207.068375 44.21785 216.05719 325.46402 216.069931 53.4501 218.056213 54.86948 219.092743 81.144966 227.047318 29.772968 228.057693 2558.999756 232.072433 66.668091 239.034973 257.721039 243.068619 187.684616 245.082336 276.955505 255.050415 19.645233 255.068283 24665.814453 255.08194 83.769409 255.090073 27.12632 256.08371 82.758423 257.045685 67.969559 271.059387 37.50898 271.068024 92.249001 283.06131 664.414917 283.066711 70.865974 301.070831 145.765106 END IONS BEGIN IONS TITLE=CCMSLIB00016269431 PEPMASS=507.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KC-12615 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21 INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36) INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269431 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269431 SCANS=5546 56.049702 163.932159 67.054733 438.917084 79.053909 214.948517 81.070137 1339.854736 83.08506 170.017242 91.054077 2012.35083 93.069229 130.810379 95.085495 2684.092041 105.068352 126.33567 107.084892 20.139942 115.053955 177.1362 117.060829 27.322094 117.070137 6896.783691 117.078491 210.915375 117.836731 26.459814 118.065071 2136.124756 121.102608 354.69986 123.080383 130.637817 129.068573 322.622955 130.065094 1422.621582 130.074539 98.208603 131.073013 1712.715454 131.085114 1102.120483 136.075745 108.538063 143.085037 350.450348 144.08075 4112.597656 145.064682 303.010651 146.058594 98.563423 147.081482 34.884518 154.065338 94.937614 157.103058 69.559265 159.081406 158.425781 161.109039 197.654327 162.092163 636.443665 164.070297 1523.40271 181.103119 65.773926 190.086243 10461.689453 190.100403 151.01474 190.106201 31.844393 199.149063 348.753418 209.131485 259.178802 217.097107 124.017159 227.143158 2369.184082 227.152496 35.138622 235.108246 4175.545898 236.11322 183.844742 245.157318 64.850182 387.238129 46.739384 415.239166 1090.078735 443.234192 596.676453 461.244263 668.65918 471.225861 299.786255 489.239288 608.518921 END IONS BEGIN IONS TITLE=CCMSLIB00016269432 PEPMASS=297.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL15853688 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,13-14,17-19H,5-12H2,2-3H3 INCHIAUX=CHOUAXDNNAVGHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269432 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269432 SCANS=5547 43.018093 103.0 51.049366 107.0 53.040054 117.0 67.054787 228.0 69.07016 192.0 79.010582 38.0 91.054779 180.0 95.087456 95.0 97.064468 714.0 109.066589 236.0 120.08905 74.0 159.110947 74.0 171.118988 113.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269433 PEPMASS=391.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2245035 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1 INCHI=InChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24) INCHIAUX=LFMPVTVPXHNXOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269433 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269433 SCANS=5548 39.022888 139.953323 41.03878 333.981537 55.028751 137.245697 55.054386 88.049187 67.055595 53.927544 69.070015 1311.088379 70.065201 269.501282 82.063942 136.262909 83.077522 25.773968 84.081017 1390.329224 86.096184 1851.696289 94.065956 110.846466 96.080612 138.877213 98.034836 159.58345 98.096596 4489.351074 99.11525 37.891914 108.019257 72.653564 109.050339 146.836685 110.033936 308.180389 111.104134 105.275146 112.050049 66.389412 113.114265 44.34272 123.091698 153.087219 124.112244 316.096985 125.045647 563.490234 125.10585 56.944702 135.031097 100.987732 137.044647 447.981812 148.055389 72.33046 150.067017 78.442238 150.102722 220.314102 150.128326 65.412773 151.024292 402.394379 152.055695 156.368561 152.144867 144.06517 154.158859 12622.558594 154.169571 100.311966 154.175018 89.455811 154.185013 50.799767 154.231094 35.110554 168.051727 4419.694336 168.113251 104.03437 176.080383 161.384598 180.051285 1409.455078 181.169708 125.722321 193.107986 2588.095215 234.098083 94.880829 236.114258 4679.345215 236.132935 92.07048 251.185684 94.326775 253.204834 65.529472 261.169495 129.676926 276.182709 56.432442 278.197998 1474.063965 319.188293 388.740845 321.181946 42.843952 321.203461 18434.654297 321.221954 90.545441 322.221039 111.431511 323.202209 137.183029 391.282227 1667.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016269434 PEPMASS=371.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ocfentanil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1 INCHI=InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3 INCHIAUX=NYISTOZKVCMVEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269434 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269434 SCANS=5549 39.02301 94.412727 42.033787 98.79953 45.033955 151.403625 55.054466 1137.137207 56.049538 302.677582 69.069572 291.08017 77.038681 1438.884033 79.054535 2833.993164 79.068092 70.642868 84.080933 1137.316528 91.05368 405.482513 95.049011 169.483765 97.086281 67.956291 103.053757 1379.57312 105.069916 52660.101562 105.081856 548.222229 105.110115 45.860207 105.996536 33.624683 106.153748 11.995719 116.774673 74.731216 117.069595 498.946472 119.084335 88.852364 120.079811 358.787445 132.080719 344.273438 134.096649 577.337463 146.096436 1309.564209 160.112305 179.76033 184.107193 37.727512 186.128799 106.390205 188.130585 82.086098 188.142929 26256.626953 188.158585 79.818443 188.168152 72.991348 189.138626 240.536942 189.15538 55.182014 371.213379 1471.43103 372.553772 14.10535 END IONS BEGIN IONS TITLE=CCMSLIB00016269435 PEPMASS=294.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selgantolimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20) INCHIAUX=HTCJUBZBSJQWBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269435 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269435 SCANS=5550 39.02195 11.981706 43.029774 70.385834 45.032997 143.884628 55.05439 1064.25415 55.059406 67.2892 69.069679 89.321663 90.904434 51.604385 94.004158 45.162201 96.023598 137.06488 100.019524 126.217133 101.01355 78.154068 107.024567 117.9086 109.019279 597.544006 111.035095 627.853943 121.019287 645.47406 131.309494 45.162201 136.030472 7345.338867 136.042007 179.084 138.04628 3491.761719 139.030228 144.848206 139.04454 74.298256 143.035416 109.671082 154.040848 1144.909302 154.052277 42.7285 163.041168 28847.486328 163.058487 115.808601 164.039719 28.854937 164.286148 36.247089 180.015823 96.749344 180.035461 97.761497 180.053528 158.862259 180.068054 80254.4375 180.084259 1231.680908 180.456757 100.406548 180.465073 97.300789 180.859039 25.311253 180.90686 11.77718 180.925293 19.815643 180.977539 12.265367 180.985916 21.403257 181.043304 55.306194 181.051086 221.85611 181.255005 14.89462 181.280518 18.688377 181.310562 29.346397 181.475754 15.120028 181.577377 34.00222 181.806732 15.610967 181.866287 24.697512 182.056335 112.866302 276.160522 89.732635 294.172516 831.838928 338.748932 28.659605 END IONS BEGIN IONS TITLE=CCMSLIB00016269436 PEPMASS=343.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4052027 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1nc(-c2ccccc2)cc(Nc2c3cccnc3ccc2)c1=O INCHI=InChI=1S/C21H18N4O/c1-2-25-21(26)20(14-19(24-25)15-8-4-3-5-9-15)23-18-12-6-11-17-16(18)10-7-13-22-17/h3-14,23H,2H2,1H3 INCHIAUX=BLSXRFFHDOLCDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269436 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269436 SCANS=5551 42.033985 35.389549 77.038216 837.141357 79.053627 61.300377 90.042213 52.924522 91.038269 70.062195 91.053932 332.167084 102.046455 345.38147 103.061401 49.372379 104.049393 666.381531 105.033295 156.224014 106.06546 39.614849 115.054298 773.456055 116.050026 315.418976 117.057999 474.944336 118.079071 49.662109 119.060585 126.06842 119.071693 34.101418 128.049133 1971.148071 128.054977 36.317215 129.045151 188.360748 129.05722 4246.145996 131.068161 71.845337 134.061371 69.743767 140.049332 498.469025 142.064926 139.740021 143.060196 423.671234 143.071747 86.758423 144.058243 44.262402 144.067566 490.091309 144.07724 77.043304 145.050201 58.479622 145.08931 42.176693 146.059006 144.564514 153.05629 48.470184 154.052521 306.565948 154.065323 139.720154 155.060181 896.358521 155.073685 69.944778 156.054321 43.545021 156.068146 2473.491943 156.078506 31.938059 157.065659 50.06908 158.059814 50.761658 166.066254 36.820419 167.060089 3415.274658 167.07402 75.363174 168.058487 38.588974 169.054123 40.605362 169.061371 106.218758 169.09343 57.506607 170.043472 54.132339 170.062424 76.716591 170.0802 285.796478 171.054977 362.185638 171.093689 57.864323 181.075424 295.254333 182.068436 105.324142 183.055252 126.282349 183.089493 44.692966 184.058029 51.955463 185.07074 542.337402 186.063614 72.481941 193.062698 102.017479 194.045853 42.774929 194.070908 493.480438 195.055573 311.438507 195.069016 135.555679 197.070969 142.968552 198.075531 100.428551 198.079773 364.294891 208.063492 38.165363 209.070297 993.781921 209.077469 167.461624 210.064926 199.540497 212.081055 334.126923 213.065475 73.172104 220.046371 45.274868 220.071579 56.4109 222.06813 34.306499 237.07428 58.821823 238.081207 44.328903 240.113953 284.966156 242.092834 76.420242 243.093124 83.134483 245.108124 91.111343 255.090195 123.514885 256.098907 98.935555 257.105927 579.65625 258.116272 136.869019 268.098724 97.257652 269.108093 604.385071 271.087463 162.966599 271.103577 57.977295 272.107758 34.962288 272.118347 349.623505 273.128235 42.242809 284.119141 152.516052 285.102875 1991.769409 286.10022 84.927628 286.116608 73.881569 287.125946 234.871399 287.132111 169.492264 297.1138 1080.140137 297.128021 38.943615 298.096283 448.124756 298.121399 2167.725586 298.134949 45.206638 299.105072 288.042389 299.116302 125.516823 301.120392 55.471375 314.114807 200.409256 315.083496 37.854702 315.095642 38.809521 315.124573 14948.0 315.143097 106.726318 315.155853 86.090164 315.16272 45.628914 316.114166 114.78315 316.149902 105.655411 316.160767 40.507805 343.083191 41.295471 343.110474 33.468807 343.13269 56.233887 343.155701 44526.328125 343.177246 389.320953 343.329102 49.39587 344.38324 38.434723 345.154419 189.79744 END IONS BEGIN IONS TITLE=CCMSLIB00016269437 PEPMASS=367.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DN-108 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NC(=O)C(Cc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)S1 INCHI=InChI=1S/C20H18N2O3S/c23-17-16(26-19(25)22-17)12-13-6-8-15(9-7-13)21-18(24)20(10-11-20)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,24)(H,22,23,25) INCHIAUX=FTRMOJIRMFXZJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269437 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269437 SCANS=5552 23.884195 50.813732 58.994923 294.712433 77.038719 130.126419 78.046669 146.830399 79.054123 93.61171 90.048241 186.634338 91.053879 6735.054199 103.054871 103.166374 104.048874 1035.852661 104.062622 250.81868 105.043388 38.393745 105.068932 620.063599 106.065033 1934.429932 106.075073 131.635712 107.049118 217.133499 115.054199 8941.008789 116.048355 253.997696 116.062515 130.061829 116.88916 40.036655 117.047325 34.855717 117.05687 634.688965 117.06971 41524.871094 117.07666 32.841217 117.082001 394.802216 117.768806 10.042086 118.11496 21.495134 119.085197 184.676315 129.04924 31.719236 130.064087 92.597656 132.044052 4441.241211 133.076492 86.974213 133.085144 68.80336 135.026016 125.591484 144.043777 494.070221 144.08107 405.496338 145.051895 1289.05249 145.064713 2698.342529 146.075226 38.309078 148.018555 58.27322 150.037064 553.648804 160.02153 480.550018 161.071854 157.970963 172.037704 75.569206 172.075699 1180.567871 178.031769 1652.42749 178.051697 57.36084 180.079147 50.452076 184.078613 32.812065 193.088547 154.225235 194.098083 103.364983 205.102463 64.637527 207.105362 168.29924 208.11264 392.076935 218.062256 83.090683 221.082687 430.638824 222.126968 2759.339844 232.113663 111.211189 234.091553 96.400658 235.05307 64.985176 235.09761 47.522511 250.122452 9432.28125 250.132401 100.91555 250.14032 59.005722 251.143692 46.881435 252.137939 30.836143 261.071167 35.487297 262.072784 70.2351 263.130066 153.414703 265.132996 39.821972 268.115295 132.368881 289.062744 213.940628 296.110413 334.070892 311.085785 155.450745 338.073669 77.635002 339.106812 76.638176 339.116364 2267.580811 349.10202 148.077103 367.111115 1662.046997 END IONS BEGIN IONS TITLE=CCMSLIB00016269438 PEPMASS=553.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL628947 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)OC)cc1 INCHI=InChI=1S/C33H48N2O3S/c1-5-6-20-35(21-18-26-13-8-7-9-14-26)24-27-16-17-29(30(23-27)28-15-11-10-12-25(28)2)32(36)34-31(19-22-39-4)33(37)38-3/h10-12,15-17,23,26,31H,5-9,13-14,18-22,24H2,1-4H3,(H,34,36) INCHIAUX=WVYVZOCIZFCHKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269438 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269438 SCANS=5553 42.034111 151.648087 44.049824 3539.418213 55.054382 1600.83667 56.04998 152.708786 57.070099 804.935974 58.065464 316.677856 61.010712 2843.866455 67.053825 473.725189 69.069885 1913.679321 70.066002 147.538086 72.080597 1424.430908 75.026299 1539.04541 82.029152 144.213287 83.037338 143.127747 83.085793 2248.8125 85.010864 174.387375 86.096375 18773.574219 87.026451 228.984909 88.021561 1982.795288 88.039558 4898.000977 100.112015 5368.022949 102.000259 196.982941 102.037125 582.495239 104.052811 238.206284 109.10173 452.881744 113.006813 384.744263 114.013695 153.324631 114.036224 362.453613 114.054558 2423.013184 116.016266 175.167618 117.036942 2211.666992 119.033127 143.419434 126.127869 456.334473 141.069595 301.631042 142.0504 293.265045 145.03183 2364.034424 147.047607 513.114136 148.042847 3767.847168 150.036713 144.349091 153.069122 1009.373596 162.058594 1158.434448 164.073532 193.541656 165.069901 5189.191406 166.077454 11325.34082 166.093521 363.265747 174.058258 281.473724 178.077774 2886.972656 179.085373 23315.351562 179.098038 337.829987 181.100754 22881.464844 181.118561 204.738052 182.190414 44166.703125 182.206863 384.275818 189.06926 274.354034 190.067871 153.598801 190.076538 256.346527 191.08551 5549.412598 193.064209 938.997131 193.088104 1125.39856 193.100769 15620.365234 194.072388 2508.031982 195.116486 951.950378 196.120773 202.871918 197.095276 441.68634 203.072433 2299.328125 204.092377 282.71402 205.088287 159.81189 205.100235 862.584473 206.095795 439.994995 206.107727 195.057938 207.080353 9823.318359 207.104202 1474.13855 207.115997 1202.759399 208.087799 27029.8125 209.096115 101804.617188 209.119202 16978.783203 209.221313 313.129974 209.230606 208.216904 210.110596 205.27803 217.088852 2301.776367 217.099014 298.522278 218.049911 150.673767 218.061646 154.635681 218.080612 152.600204 218.096756 195591.515625 218.11441 8004.873535 218.222458 586.555786 218.229767 396.192749 218.525162 158.30722 218.534027 357.665222 219.080917 9704.061523 223.111984 631.140625 227.088623 505.093842 230.096649 1002.805603 231.10405 1398.757202 236.107712 1670.828125 241.105057 260.237 244.113144 1708.563477 245.096191 154.601425 246.092148 1514.980103 247.111633 956.646118 248.113663 172.42305 251.077011 404.059387 251.106903 18876.898438 255.084442 7301.262207 257.077515 156.673233 257.082428 150.684509 262.123444 1096.834595 264.102509 45776.320312 264.122101 528.479797 264.244476 288.529846 266.102142 1460.359741 268.134247 8065.486328 269.099823 1969.905396 277.109924 1534.208862 278.118347 14304.480469 279.13916 190.337845 280.170227 1199.994873 281.105713 156.517441 290.117889 763.814819 291.125946 2814.950439 292.116425 1126.848877 294.150757 264.375732 296.129303 65854.382812 296.149963 1350.141846 296.277008 415.637512 296.287323 255.062958 298.125702 159.426895 304.133759 2597.248047 306.134949 155.977188 309.137543 560.17572 310.125977 687.334778 322.144897 1191.047241 324.159729 1933.309937 325.125031 171.337296 337.114319 10508.59082 339.11377 495.620361 342.153229 948.677429 343.157806 208.634079 344.153748 158.075363 352.13678 2890.005127 370.148041 6059.90918 553.218384 160.509384 553.307678 220.932938 553.347168 78461.335938 553.376282 2787.901123 553.551331 598.689575 554.316589 319.155121 555.344421 486.078583 556.348145 1606.678101 END IONS BEGIN IONS TITLE=CCMSLIB00016269439 PEPMASS=431.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piritramide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32) INCHIAUX=IHEHEFLXQFOQJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269439 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269439 SCANS=5555 42.032455 103.955101 44.01231 281.071289 44.047157 344.909821 55.016293 92.035843 55.053013 1140.437622 70.065079 460.466339 81.033669 103.197319 83.070076 105.488777 91.054382 203.547073 98.059692 18557.585938 98.071541 165.179214 98.999336 24.197321 108.080215 86.52462 110.059921 169.53801 110.097107 289.191528 138.127594 392.394165 249.139572 259.215057 263.155792 124.833801 317.164185 536.823975 346.193359 1046.184204 386.263153 375.251038 END IONS BEGIN IONS TITLE=CCMSLIB00016269440 PEPMASS=438.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=E7974 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)O INCHI=InChI=1S/C24H43N3O4/c1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4/h14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31) INCHIAUX=FWYMMXUDTATKLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269440 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269440 SCANS=5556 41.035999 21.745457 42.775532 21.535219 43.051544 46.160633 55.05278 36.744732 56.047958 556.63446 57.068451 50.551193 67.053719 63.597618 82.065254 26.041685 84.080444 9502.592773 84.085007 69.373932 84.090134 98.561539 84.094543 26.941837 84.545837 14.0273 84.646339 10.583676 84.709984 13.366294 85.063927 126.367844 85.077583 31.20768 86.067436 16.643763 95.08519 201.351852 96.089638 32.787262 99.04631 25.598845 114.091553 45.188171 124.086418 31.445635 126.060707 15.180116 126.092415 23.885115 126.103958 28.794437 126.110779 43.325451 126.127907 47068.640625 126.136398 17.293451 126.141121 366.46698 126.144913 10.128427 126.45359 12.718829 126.75721 18.28092 126.774612 11.405934 126.833397 11.624562 126.885201 13.04386 126.928108 22.128517 127.006538 26.816507 127.066872 21.917006 127.123955 50.956352 127.155136 12.662623 127.277557 11.122568 128.9888 14.166398 141.091614 104.968155 172.132935 173.532776 197.165878 55.998199 225.16095 21.224859 239.211517 1954.566528 256.204224 27.230167 267.206879 416.209259 267.22699 11.62522 268.212738 34.854725 298.239624 11.198312 298.248047 321.806244 298.254303 42.802094 438.332794 989.263428 438.352722 18.099974 439.324341 39.470654 439.33136 18.276096 439.342896 32.333908 END IONS BEGIN IONS TITLE=CCMSLIB00016269441 PEPMASS=555.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Siremadlin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(-c2nc3c(C(c4ccc(Cl)cc4)N(c4cc(Cl)cn(C)c4=O)C3=O)n2C(C)C)c(OC)n1 INCHI=InChI=1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3 INCHIAUX=AGBSXNCBIWWLHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269441 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269441 SCANS=5557 41.035633 82.016022 42.030899 179.237991 72.043877 324.093964 78.034332 65.480576 81.044266 56.269669 82.028008 325.616699 86.998856 77.690025 93.044411 87.084221 96.04496 198.618912 102.010635 61.888069 109.016373 118.332024 109.039932 276.279663 114.010788 170.426605 116.007622 57.089119 120.05529 311.519958 122.070992 629.917603 125.014717 165.236267 127.013901 92.556122 127.041443 158.7836 129.021667 409.462463 129.057358 54.265022 131.019745 81.652237 135.019119 87.098114 136.007462 70.820351 137.015823 300.453613 137.033875 78.446907 138.010529 128.060959 138.994736 427.05899 140.990707 141.744232 142.005569 182.675552 148.050598 109.082504 149.033386 85.140686 149.068039 85.860031 150.065659 142.141342 151.050125 523.435547 152.024353 72.264801 153.066208 143.5681 157.017548 167.28334 162.010147 774.01001 164.008362 237.810669 164.022247 157.83725 164.026108 773.984192 166.025085 214.825256 166.06105 852.118591 167.042786 74.600342 169.016907 273.476898 170.000381 587.815918 171.013779 135.467163 171.996292 207.524857 176.025742 89.300621 176.046021 160.73497 178.02446 86.879189 184.005112 174.247437 187.009369 61.312271 190.006058 946.372742 192.002121 398.384277 199.026398 560.248169 201.024139 408.78476 206.054352 72.310425 207.088257 729.671692 208.085236 53.573971 221.029297 69.550537 229.017029 366.92511 231.013016 77.759674 231.03389 377.666473 233.02713 88.753487 233.066696 3676.506104 235.083466 287.760529 244.040512 75.223984 244.062698 125.594048 245.045273 93.333595 246.058701 111.446014 251.078018 231.166016 256.026184 60.263115 257.010651 94.837379 259.009644 73.260765 272.058044 92.285828 275.115082 1214.05249 276.121826 74.057076 278.998413 79.698578 279.008423 3656.411133 281.005615 3006.605225 281.017365 106.309753 281.026489 370.754639 283.004822 153.135971 283.022949 150.181793 292.093445 57.650681 294.108887 86.034378 298.035431 55.583691 299.052185 73.329559 300.069641 75.578056 300.076172 53.744556 314.055725 86.263321 320.027802 66.415657 320.036316 131.891815 320.0914 235.331223 321.096527 477.09671 321.110199 58.509388 322.033203 129.227402 327.065491 693.088623 329.062103 226.287033 329.07959 6966.171875 331.075958 2087.534668 344.053955 134.718765 345.068085 77.600258 346.050262 68.790993 348.027008 72.258072 348.033661 70.250793 354.0737 109.038498 355.048645 115.238998 355.060242 3389.135254 363.140076 94.307274 370.070923 199.841049 371.126709 486.033264 373.070129 403.251587 375.070007 83.908058 379.060974 62.138577 397.107544 119.397224 401.075043 80.062233 413.13797 181.644714 441.128845 215.175751 442.144592 65.54435 448.111755 62.01424 449.112183 321.70871 454.050323 105.25148 456.049347 72.150093 456.064667 111.10099 459.099823 56.951485 460.09668 56.235874 460.103943 53.623089 467.076599 81.883026 477.107086 826.701477 479.120239 102.305237 485.075195 117.093132 485.088989 2054.99292 486.099426 199.633316 487.066376 57.005638 487.085999 1706.601196 495.069336 104.786926 497.077576 136.371582 498.060883 75.609467 513.06604 376.430542 513.084106 13502.75293 513.104858 106.192513 515.081238 9616.396484 515.105286 84.219795 555.13092 1800.63916 557.129639 1498.607056 559.117554 112.214317 559.139343 61.55904 END IONS BEGIN IONS TITLE=CCMSLIB00016269442 PEPMASS=552.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD-159020 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCc2ccccc2)cc2c(c1)c(-c1cc3c(cc1)OCO3)c(C(=O)O)n2Cc1cc2c(cc1)OCO2 INCHI=InChI=1S/C32H25NO8/c1-36-26-13-22-23(14-29(26)37-16-19-5-3-2-4-6-19)33(15-20-7-9-24-27(11-20)40-17-38-24)31(32(34)35)30(22)21-8-10-25-28(12-21)41-18-39-25/h2-14H,15-18H2,1H3,(H,34,35) INCHIAUX=BOQQYCYLUTYLGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269442 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269442 SCANS=5558 65.037186 123.230484 77.037857 1964.331299 79.053284 1732.584351 91.054024 1175.961914 105.033257 1000.939514 107.083382 102.275673 108.052719 61.345978 134.941681 11.449733 134.96933 26.613688 135.022018 133.112762 135.029419 139.381851 135.044037 94481.8125 135.058029 777.471558 135.14711 44.909771 135.38269 27.723602 135.450363 16.540892 135.631165 26.51903 135.708344 19.97677 135.805344 12.059334 135.857437 16.151371 135.925308 35.055786 135.944595 26.179842 136.127655 14.249381 136.812378 25.588081 149.023605 117.820602 224.070511 129.561829 236.069778 109.691772 264.067383 81.333115 265.073517 172.334122 282.075867 89.767189 294.074127 423.864288 294.081299 127.45108 295.083313 566.11145 321.064423 180.042755 322.069092 182.243118 338.066528 62.617332 339.070618 308.482941 354.11969 33.997574 358.14447 135.199005 370.110382 98.980324 381.093231 70.734047 386.138855 362.036499 430.128479 462.41098 END IONS BEGIN IONS TITLE=CCMSLIB00016269444 PEPMASS=324.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HOE961 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21 INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-12-11(18)3-15-13(14)17-12/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17) INCHIAUX=CEVNGKJFJQJDMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269444 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269444 SCANS=5560 43.01543 10623.745117 43.022385 131.181168 43.026421 49.596279 43.462784 13.585646 45.030991 215.732925 52.016289 55.865391 57.032028 3088.543213 57.037361 117.367241 61.027046 618.310486 67.029198 166.453583 75.043556 52.114342 79.02684 220.697906 80.947891 36.516083 82.04007 76.450813 87.04425 246.309479 92.023979 40.267429 94.039474 1463.76123 99.04335 521.95636 103.039566 59.786205 104.02478 101.524536 106.03907 128.568115 109.050804 1113.722412 117.054764 1270.425781 119.035225 591.071228 121.050964 974.353271 136.061783 11108.239258 136.077911 226.027145 137.044937 223.559525 137.059021 127.131104 147.064789 452.489594 148.06218 5592.269043 148.072937 66.175331 148.081467 37.775543 149.060379 96.244118 159.065582 2340.101807 189.07605 37.197479 END IONS BEGIN IONS TITLE=CCMSLIB00016269445 PEPMASS=399.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bisantrene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12 INCHI=InChI=1S/C22H22N8/c1-2-6-16-15(5-1)19(13-27-29-21-23-9-10-24-21)17-7-3-4-8-18(17)20(16)14-28-30-22-25-11-12-26-22/h1-8,13-14H,9-12H2,(H2,23,24,29)(H2,25,26,30) INCHIAUX=NJSMWLQOCQIOPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269445 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269445 SCANS=5561 44.04718 114.224075 55.028946 135.48616 71.059593 325.927856 84.055153 309.165497 86.070564 816.068115 111.067795 709.630554 112.064522 80.890442 189.068451 131.394531 202.065369 40.001049 204.08223 294.563416 215.072205 67.144218 216.080612 1247.450684 229.07663 465.180847 END IONS BEGIN IONS TITLE=CCMSLIB00016269446 PEPMASS=370.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epanolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1 INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26) INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269446 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269446 SCANS=5562 44.047302 3735.490234 56.048195 1281.83606 68.049568 78.301453 72.04348 3023.633545 73.07502 58.632786 77.037285 775.817566 79.054245 429.635773 82.064934 567.584534 95.048416 125.43766 96.94426 45.70623 107.03875 118.96328 107.049355 62529.414062 107.061409 997.988953 107.277992 29.01836 107.349976 75.955597 107.356308 57.03672 107.820847 36.488899 107.875137 26.055082 107.959114 41.110165 120.044235 840.281677 121.06369 311.813385 130.040176 152.92955 132.04483 144.051239 134.059387 139.051239 158.059311 227.970963 177.078125 233.322815 178.022552 32.930397 178.067184 60.849274 178.086502 52504.875 178.103729 468.277557 178.474884 32.224171 178.933777 11.433817 179.165863 39.323654 179.853958 39.393257 193.096344 781.909058 219.112717 2121.645508 353.148926 2838.023682 END IONS BEGIN IONS TITLE=CCMSLIB00016269447 PEPMASS=392.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epanolol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1 INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26) INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269447 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269447 SCANS=5563 76.63472 11.0 107.05175 91.0 115.076561 97.0 178.086914 47.0 207.112457 133.0 207.130539 39.0 273.123199 191.0 392.160004 716.486389 394.951447 48.0 396.657501 41.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269448 PEPMASS=313.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159856 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O INCHI=InChI=1S/C18H20N2O3/c19-16(18(23)20-11-10-17(21)22)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12,19H2,(H,20,23)(H,21,22) INCHIAUX=KFPOUEFBYUCTIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269448 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269448 SCANS=5564 56.012581 83.530663 70.027306 722.32428 72.043121 74.195419 74.021515 120.45977 90.05407 588.063965 91.05307 731.752075 98.023857 773.819519 118.064056 129.539261 119.072815 314.316437 128.061005 163.780106 141.069611 153.688675 152.061386 441.169037 154.078766 564.633728 167.085175 774.649292 176.061081 132.907776 177.068787 318.277679 178.077484 9536.808594 178.104248 51.781204 179.085648 20428.234375 179.098724 253.610733 181.08461 140.619202 181.100998 517.404541 193.08902 138.346268 196.081711 51.013027 196.112274 18768.873047 196.127808 170.484772 196.742447 18.2174 197.14238 60.42466 197.490143 16.578386 207.0802 163.838638 208.11235 343.408813 236.108383 149.465027 268.137238 84.784508 END IONS BEGIN IONS TITLE=CCMSLIB00016269449 PEPMASS=335.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159856 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O INCHI=InChI=1S/C18H20N2O3/c19-16(18(23)20-11-10-17(21)22)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12,19H2,(H,20,23)(H,21,22) INCHIAUX=KFPOUEFBYUCTIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269449 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269449 SCANS=5565 75.024933 124.0 97.136116 11.0 104.907784 12.0 136.973633 263.0 154.988831 84.0 246.123184 89.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269450 PEPMASS=370.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piboserod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1 INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26) INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269450 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269450 SCANS=5566 44.047405 51.896206 57.069115 85.770729 63.022545 54.985786 67.052513 34.50507 69.069229 140.795868 89.037964 267.872955 98.096413 853.078247 100.111748 173.321716 107.049599 20.308001 112.111168 246.187592 116.049438 3862.968262 116.056496 21.747271 118.065956 123.164116 128.049774 159.460648 131.037064 57.29855 132.043839 39.580051 132.080948 39.087826 141.103256 210.04512 144.044235 3828.408936 144.052017 45.341911 144.080475 453.885498 154.062714 51.883698 154.159409 1216.601562 155.160019 37.220013 159.031723 251.926697 160.038116 145.662292 161.04039 64.41729 171.927078 44.420437 171.967102 18.374617 172.039703 43216.703125 172.055695 481.517273 172.077759 40.713509 172.744446 16.813656 172.795685 26.947115 172.809692 17.409298 172.857086 23.167654 173.00621 44.828522 173.079025 54.266201 174.092194 84.016449 174.576935 18.923319 175.097168 43.972305 178.084351 14.158098 197.165039 4618.846191 198.17659 23.803223 199.841309 46.319099 200.004059 41.156151 200.019913 13.578281 200.045563 31.735014 200.060196 64.518158 200.071289 75068.882812 200.088089 1107.468262 200.308716 10.082213 200.482117 77.000137 200.490601 79.169029 200.567871 31.53545 200.741028 16.471264 200.834213 13.536358 200.936615 28.330744 200.961945 17.725153 201.00412 12.632881 201.018936 31.676113 201.062531 30.575825 201.245483 11.573835 201.402191 27.911566 201.408875 12.096221 201.906631 12.227593 201.917969 12.608172 201.936646 19.868053 202.002213 10.134349 202.055069 19.639589 202.423523 19.684507 370.249878 210.155975 371.25531 87.208275 END IONS BEGIN IONS TITLE=CCMSLIB00016269451 PEPMASS=504.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162858 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)C2CCC(=O)N2)CC1 INCHI=InChI=1S/C27H32F3N3O3/c1-36-17-16-32-14-12-23(13-15-32)33(26(35)24-10-11-25(34)31-24)18-19-2-4-20(5-3-19)21-6-8-22(9-7-21)27(28,29)30/h2-9,23-24H,10-18H2,1H3,(H,31,34) INCHIAUX=VSQDCYUQLVRTAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269451 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269451 SCANS=5567 39.02039 63.437313 41.036259 98.712631 43.016117 11.854405 44.047241 32.915905 45.031414 39.62595 53.037289 69.817955 55.052719 2121.27832 56.047821 539.619751 58.063904 634.189331 59.047878 3491.356689 59.057076 47.762146 60.05426 47.588852 65.038422 21.334522 67.053772 195.427872 68.048012 58.698746 69.055969 49.617111 69.068779 189.661621 70.063766 211.955475 74.060158 42.898029 79.053612 75.717056 80.05175 52.631687 82.064758 774.3974 83.07222 120.702469 84.0438 1192.152222 84.080528 2613.694092 86.059349 161.889267 88.075569 3064.15918 88.08313 26.178999 91.052109 41.285255 94.064857 28.795692 95.072266 60.537556 96.081154 150.502396 98.096176 502.470917 102.092422 31.796713 108.080437 119.339951 110.096313 2432.88623 110.103226 39.361897 110.113113 15.404916 111.097778 40.352551 112.111862 467.267517 114.090851 1084.563477 114.106461 17.452099 140.107071 1282.724243 142.110168 14.78834 142.122559 18957.689453 142.134735 125.208359 142.150955 28.019646 142.702988 12.996397 142.897507 20.197187 143.705963 10.091364 157.132431 39.33744 165.069656 115.912506 166.077103 233.271622 214.060822 32.866882 224.140518 80.221878 233.051926 29.707794 235.073044 16587.412109 235.08548 41.888622 235.091354 61.04612 236.088959 99.364517 236.299194 20.063978 236.841843 10.431469 237.079529 16.506794 268.166077 236.234833 393.211731 357.504761 393.21936 25.857141 394.208923 46.406055 394.228516 21.302799 429.175049 57.192932 472.210754 69.475746 472.215881 31.484079 472.220459 117.091019 472.243195 19.837315 504.231445 62.525696 504.247009 2118.087158 505.848907 13.519276 END IONS BEGIN IONS TITLE=CCMSLIB00016269452 PEPMASS=485.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Samixogrel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cnccc1 INCHI=InChI=1S/C25H25ClN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30) INCHIAUX=LGHLGTHRJNIRCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269452 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269452 SCANS=5568 43.015751 71.288567 56.048595 84.731499 65.037437 238.15802 75.024002 91.75956 77.038483 89.591614 78.032997 97.768661 79.041534 222.719696 79.054886 58.352776 91.053711 273.531158 92.048927 1455.731201 94.068069 61.537483 103.053688 112.698616 104.049614 970.276611 105.039742 57.815037 105.069923 710.271851 106.027458 110.871078 106.065163 530.62439 110.986748 74.915718 110.999237 2196.260986 111.016968 43.097393 112.997818 216.257004 115.054337 104.349495 116.050323 162.36615 117.057335 627.272034 117.069321 981.657776 118.041237 137.100204 118.064796 1637.984619 120.080467 86.112892 128.062012 550.924255 129.009796 243.559494 130.06575 388.43866 130.079132 59.045322 131.00798 76.692436 131.049179 340.510132 131.085373 316.188812 139.005615 1288.845093 141.070312 155.405243 143.073471 119.456017 143.086105 910.39801 144.081573 872.3349 153.070175 82.968277 155.084656 126.186272 165.068771 120.532143 167.071487 164.534821 171.080795 74.270424 174.961197 1292.47522 176.958237 307.056396 179.084122 63.401306 180.080307 238.228745 182.096268 513.446899 190.080902 44.378902 193.087479 97.101196 194.096237 838.714844 203.988571 226.028992 204.082336 131.231186 205.104248 195.160294 205.986115 70.087967 206.096649 641.326172 208.112488 1118.064087 210.091507 61.06041 217.088867 194.943207 218.09668 307.006775 220.112137 1567.269043 221.119202 154.557999 222.127213 205.971237 230.08989 71.109528 232.112534 2339.088623 234.127991 262.109497 235.137695 234.497406 242.097275 50.549141 246.111786 67.380875 246.12793 231.812317 248.144165 1433.950928 258.127808 885.151123 258.134857 201.270386 262.121399 147.542969 263.131226 382.934875 264.138458 2067.162354 274.148376 75.017212 276.138367 3459.546143 280.130707 66.760757 281.139221 650.778259 291.149597 61.714645 294.148285 1790.809082 322.030762 603.06543 324.02951 65.240288 386.086182 100.349251 411.094788 968.719543 423.094971 340.463867 425.1091 250.483658 439.124359 1526.565552 441.123657 250.993179 449.111481 115.731689 450.093414 61.979942 467.119446 8827.557617 467.142029 90.801758 467.723145 15.214767 468.808716 15.435022 485.129303 13351.94043 485.15625 102.117462 486.559906 27.174286 486.772247 26.081064 END IONS BEGIN IONS TITLE=CCMSLIB00016269453 PEPMASS=543.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tezacaftor [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1CC(O)CO INCHI=InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35) INCHIAUX=MJUVRTYWUMPBTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269453 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269453 SCANS=5569 453.122772 53.428177 453.138458 371.060791 513.158813 1156.812622 543.172302 5259.787109 543.203613 78.285698 544.15271 40.854103 546.559998 21.035984 END IONS BEGIN IONS TITLE=CCMSLIB00016269454 PEPMASS=521.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tezacaftor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)c1cc2cc(NC(=O)C3(c4cc5c(cc4)OC(F)(F)O5)CC3)c(F)cc2n1CC(O)CO INCHI=InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35) INCHIAUX=MJUVRTYWUMPBTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269454 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269454 SCANS=5570 55.052498 480.026978 57.032585 306.623444 73.063858 895.574524 77.038857 186.359497 102.975853 135.786346 103.054222 9489.790039 103.065933 214.959808 131.04895 12115.019531 131.061768 59.378433 132.481537 32.974678 133.065826 57.829861 135.045151 110.421013 146.058945 82.138107 148.054108 245.808899 149.050476 919.5401 151.067123 132.157516 161.051697 120.138138 163.066269 1562.153198 164.058548 30.466684 169.07486 39.995277 175.068069 317.457428 177.08223 235.782059 179.048157 87.739243 185.040741 95.516548 185.062088 50.23671 189.083481 256.984161 197.041214 5488.222656 197.04953 344.696808 199.065216 78.729691 203.061493 102.601776 204.104752 46.196892 205.077301 172.254593 207.093765 73.618828 208.074203 43.37154 216.071732 116.999878 217.076706 608.922058 222.093933 42.960018 223.088303 2590.948486 225.036545 152.40303 229.076096 733.02655 229.081543 36.085972 231.095047 16.664585 237.10228 219.667801 243.093216 445.985199 250.124924 65.021896 251.115448 58.848267 251.1297 40.31831 255.092072 317.944122 263.083313 104.835587 263.120972 196.87207 273.104462 366.702057 278.143768 40.204456 291.113312 2942.687744 347.09903 77.645073 355.088196 80.837959 358.055237 102.574173 359.067505 281.114136 367.088409 42.970272 373.07901 105.757317 375.095917 795.880005 385.100098 560.716858 387.094879 3076.217041 389.110229 636.429443 393.105774 55.677231 401.130859 196.341232 402.083282 386.350311 402.099243 46.151253 407.105652 77.899139 407.124908 66.369736 409.120514 164.941254 411.106201 212.429031 413.110321 65.461853 420.093109 2473.755859 421.136871 1463.373413 422.123322 125.202499 429.125702 834.559631 430.149689 53.206112 431.123108 887.957947 441.139496 97.269623 443.158386 49.928913 448.124847 139.747192 449.114594 477.656219 449.132294 20809.457031 449.156586 76.235519 450.032196 42.681591 450.179474 28.409071 450.323639 18.625559 461.131531 38.602772 466.16214 77.33815 483.174774 47.647629 491.177856 99.197113 503.179779 3567.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016269455 PEPMASS=484.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162940 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC INCHI=InChI=1S/C25H29N3O5S/c1-3-9-21-14-15-22(27-34(31,32)18-19-10-5-4-6-11-19)25(30)28(21)17-24(29)26-16-20-12-7-8-13-23(20)33-2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29) INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269455 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269455 SCANS=5571 65.037842 2281.876953 67.052444 165.608475 77.037094 605.839539 81.057533 296.73111 91.054047 168318.84375 91.065445 6342.135742 91.33078 522.617798 91.651672 34.31604 91.727524 127.557365 91.815643 25.61322 92.045883 26.632082 93.069466 9547.293945 107.049782 274.52356 108.067741 517.749939 108.080498 150.061325 109.065216 2636.13623 118.06572 702.855286 119.060631 1635.612671 121.064651 42198.886719 121.077049 466.438629 123.054825 3498.802002 123.090027 487.867859 135.05484 386.834839 135.092056 591.896118 136.06337 16074.118164 136.720016 43.254715 137.059189 628.526367 137.083847 3385.144775 138.060776 235.521622 146.06041 888.476318 148.07518 788.396118 149.071365 3295.531738 149.106384 141.35376 151.085648 1059.749878 151.095856 73.410385 152.093842 2601.544434 163.050674 1115.814941 163.087036 4241.822754 163.110519 102.82547 164.094742 6734.750977 176.069351 91.82547 177.079407 175.627335 178.08902 196.27829 192.089615 4901.039062 196.10054 179.325455 211.112244 488.548553 213.10379 262.10376 225.139221 285.800507 226.108002 142.943375 227.154297 374.820709 239.048065 164.146225 241.135681 323.231079 242.139191 432.9245 243.149277 163.92923 253.135666 99.033012 255.148575 7376.178223 271.143738 702.325439 283.143616 3959.065674 289.096252 61.698112 329.173676 59.537739 347.106232 7475.995605 348.131561 25.599066 END IONS BEGIN IONS TITLE=CCMSLIB00016269456 PEPMASS=506.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162940 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC INCHI=InChI=1S/C25H29N3O5S/c1-3-9-21-14-15-22(27-34(31,32)18-19-10-5-4-6-11-19)25(30)28(21)17-24(29)26-16-20-12-7-8-13-23(20)33-2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29) INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269456 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269456 SCANS=5572 43.015938 88.676102 144.054352 205.470505 159.064041 42.57428 159.088715 58.838127 170.058228 125.965759 172.072098 59.040783 173.068329 1452.244629 186.053146 113.299248 187.084595 7691.420898 188.082474 129.632797 200.069199 231.719559 216.064636 145.241058 264.123291 729.947144 282.136292 46.377163 293.148712 218.54567 322.115082 470.774353 333.145813 40.854572 351.155518 4121.416016 352.152802 158.860184 442.211029 200.646561 505.320557 78.266609 506.171967 582.219849 END IONS BEGIN IONS TITLE=CCMSLIB00016269457 PEPMASS=634.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=126053-71-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1CSSC(C)(C)C(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O INCHI=InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-19(38)12(8-16(35)36)30-15(34)9-28-20(39)14(32(4)21(13)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,39)(H,29,33)(H,30,34)(H,31,38)(H,35,36)(H4,25,26,27) INCHIAUX=MWLMZCNGBAIZSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269457 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269457 SCANS=5573 44.050194 183.715973 59.048008 308.666931 68.048637 75.613976 70.065155 3361.293945 70.07299 118.164093 72.080742 356.268616 73.063171 108.748833 84.080841 1129.592285 85.075615 437.136932 87.078896 1275.871216 95.060936 398.278595 100.075165 75.522301 100.087502 525.524658 102.089134 133.265442 107.995056 314.145599 109.989136 110.855682 111.091499 134.455566 112.038353 225.330872 112.086922 1901.917236 112.095978 80.083832 114.102783 397.004364 126.102791 2358.450684 127.047096 126.649345 127.084633 194.514664 129.102386 1250.702637 135.988266 181.45993 141.116394 92.868629 143.082779 64.489685 143.129486 572.593689 147.058487 113.358635 150.004608 256.333466 154.0979 1453.827637 169.097717 67.049843 171.125809 162.630997 181.096375 100.81736 183.12764 56.12611 221.135513 84.585785 238.165329 219.957748 265.131104 260.978058 282.158173 169.739807 326.146423 364.223907 331.089233 495.790375 348.115051 142.038422 397.221344 507.663666 398.20517 72.939217 400.149567 206.525467 414.250122 233.60405 419.103302 255.137726 423.195923 50.631195 440.225342 570.821411 472.195831 134.492508 520.165344 980.451538 523.205139 112.451965 568.284363 117.953903 575.193665 111.050873 590.216675 104.462959 592.22583 60.875267 600.187683 84.296967 616.233276 375.307465 617.219543 698.77948 619.2146 29.954527 634.244507 12445.729492 636.276917 55.913189 END IONS BEGIN IONS TITLE=CCMSLIB00016269458 PEPMASS=556.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1134156-31-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1 INCHI=InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32) INCHIAUX=ZXGGCBQORXDVTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269458 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269458 SCANS=5574 43.029995 36.082165 54.021271 34.504139 69.032753 34.659031 89.038185 75.616653 116.049347 1411.546631 116.05587 17.787142 123.053993 299.389435 130.065826 11.64665 149.058258 30.513372 150.052505 32.079216 150.064743 4217.185547 150.0784 97.2845 151.062485 153.743515 158.976395 9134.541992 158.989716 162.716812 160.973236 5613.449707 160.983429 73.378525 160.988907 63.105644 162.970886 363.518494 163.071976 253.290451 167.205948 14.703135 273.063477 195.565613 308.937927 12.108668 308.993591 42.689487 309.02066 20.251064 309.029022 22.551149 309.041687 30791.921875 309.063416 89.073212 309.202545 19.379496 309.577637 18.458309 309.856812 15.357364 310.027039 48.1012 310.034546 144.524567 310.066986 47.56419 310.090607 13.571149 310.177582 18.762957 310.186768 13.944284 310.311584 13.896553 310.870819 14.103169 310.976166 43.127228 311.010742 12.513306 311.019043 14.837371 311.038635 21722.183594 311.050629 13.741704 311.059113 153.160828 311.191528 26.105207 311.236145 35.4487 311.394318 11.812862 312.035339 33.918247 312.256378 15.419715 312.395081 12.286174 312.46106 31.75843 312.87207 13.624801 312.970551 21.835117 313.022827 85.997055 313.048645 109.951828 314.034973 60.968151 314.564178 14.241831 351.054077 17.069019 353.052185 50.036907 556.125061 91.581505 557.126038 38.409889 557.136047 22.415087 558.123657 70.020164 558.130249 52.941708 560.12616 18.785583 END IONS BEGIN IONS TITLE=CCMSLIB00016269459 PEPMASS=358.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162893 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(-c2c(N)nc(NC(=O)c3cn(C)nc3)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-9-10(8-20-23)17(24)22-15-6-4-12(16(19)21-15)13-7-11(25-2)3-5-14(13)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=OREYZFFBXMCQHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269459 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269459 SCANS=5576 42.033947 297.848114 53.038574 673.254456 56.049725 68.794762 68.012367 67.759651 75.000923 154.906418 81.045303 220.536957 82.02861 1016.697937 83.060646 2638.174072 83.741158 27.811247 108.055771 447.662201 109.016174 70.75386 109.028969 125.790237 109.039513 50136.101562 109.050568 591.731262 109.62825 21.581749 109.821129 24.917877 115.054741 191.466644 140.050095 230.808899 141.060089 118.326767 142.063446 62.970657 143.070648 99.108368 144.058395 58.819195 153.057831 191.723068 154.050766 210.571411 154.062729 58.856224 155.060013 908.986389 156.045364 134.899963 158.061447 63.104462 166.052811 41.263855 168.068008 150.179382 169.076401 525.495911 170.061432 632.146545 170.071533 74.513268 171.069641 163.924713 179.026871 407.434662 179.06311 58.566189 180.068985 91.450119 182.048492 208.723434 183.055756 1948.523438 197.071121 1277.799072 198.078812 11294.657227 198.0952 69.058868 202.028442 112.21711 203.03508 102.481331 206.037704 591.792664 208.031219 163.389236 218.024094 1801.762695 220.021912 272.507751 233.047943 12758.152344 233.739319 33.154816 241.085281 76.950752 250.074814 702.866943 251.058975 351.967773 276.052643 1894.448486 297.078461 95.140434 325.073486 50.142101 340.096436 6297.349121 343.085419 197.738403 358.106934 1373.180298 360.103058 331.672302 END IONS BEGIN IONS TITLE=CCMSLIB00016269460 PEPMASS=417.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BVT-74316 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1 INCHI=InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3 INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269460 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269460 SCANS=5577 39.022789 111.084572 42.033779 605.459229 55.054596 3709.135498 55.061241 123.234749 56.049511 4981.82373 56.056263 193.117462 57.072227 113.273285 67.054276 891.054871 69.056946 214.985107 70.063797 51.089153 77.037491 107.047081 79.054558 59.621658 82.065353 453.51123 84.080666 10977.388672 84.778099 21.166859 93.057205 183.016327 94.064636 3749.350342 107.073463 47.118023 108.081436 119.255135 118.065643 83.101624 121.028862 60.877132 121.963928 42.72599 121.977539 47.183346 122.015968 44.820286 122.059875 48042.355469 122.073013 478.676117 122.380913 21.851147 122.589912 17.305735 122.655342 10.175081 122.66626 26.778553 122.951706 21.404585 137.015259 14.51207 137.068527 47.238102 137.083191 47433.9375 137.096878 222.119965 137.84227 32.422756 138.002975 23.473492 138.08017 160.238342 138.10231 73.062317 138.119537 38.342148 139.02919 13.620339 148.039505 132.878281 174.051834 20.41349 217.109589 387.781036 219.011139 65.402565 262.052399 76.300072 270.114105 118.154823 END IONS BEGIN IONS TITLE=CCMSLIB00016269461 PEPMASS=552.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aliskiren [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35) INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269461 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269461 SCANS=5578 41.038898 165.751846 43.054405 254.415756 45.033775 1616.365723 55.017811 138.478165 55.054459 433.490692 56.050087 122.942261 67.054077 119.987167 69.033684 136.398514 69.069931 973.965637 70.065033 422.0578 71.049461 894.43866 72.08062 1654.735474 73.064896 4361.050293 73.071152 177.591858 75.043449 115.229546 79.054123 333.959808 81.068611 181.039093 83.04895 177.660309 83.085999 422.15625 84.080322 123.571342 88.074608 119.922394 91.053886 260.75 93.06971 290.604401 95.085075 182.315399 96.080528 255.990341 97.06501 2125.17041 98.059868 142.113953 98.096848 314.547272 100.075523 10691.189453 101.059059 489.927979 107.048843 652.145508 107.086014 324.986816 109.064705 348.061798 109.101601 298.114716 110.096954 113.514084 112.112099 130.002243 117.069351 340.753204 117.10199 5714.585449 119.049889 136.741882 119.085152 344.112854 121.065186 292.342316 121.100571 297.94754 122.035149 114.918808 123.080963 94.734329 124.111542 220.480148 126.091026 680.433044 135.04483 807.666992 135.08046 211.846954 137.059647 3236.505371 137.066238 194.942337 137.074661 106.763344 138.126862 545.578491 140.106598 1397.261353 144.102921 254.000641 145.065811 63.462875 147.080856 295.437805 149.096298 393.277557 151.075455 1636.589355 152.142242 97.597725 154.122711 1051.193115 163.075302 1754.930298 166.121521 219.121475 168.138519 200.647736 171.079834 123.164948 175.075745 201.28389 177.090836 1874.266357 177.100357 121.219086 179.106461 786.510193 180.137405 96.371941 185.095718 104.609398 187.074173 214.909164 189.091766 226.712097 196.134506 350.794647 201.091293 56.726986 203.10463 443.033081 205.122345 299.119873 208.169983 1043.746338 209.117355 6755.492188 211.113037 102.090477 215.107285 198.238525 217.123306 110.336891 219.136826 112.877151 222.185455 2773.196045 223.191376 217.642838 226.143402 89.57621 227.107285 108.392693 229.12178 190.399994 233.153961 372.172272 234.149521 525.450378 236.164795 263.436462 243.137634 236.802795 245.153351 459.177185 254.165009 56.399334 257.153351 302.037994 259.134155 183.531082 259.170441 308.726929 261.184296 159.911682 269.154266 197.190475 271.168793 127.950325 273.146332 130.390671 275.165375 107.814194 285.18457 1021.68457 291.195221 275.979675 295.169037 106.062737 299.165039 131.278397 301.178589 140.447983 301.215637 80.997871 309.185425 149.67131 313.179108 183.051041 315.190155 102.242813 317.211029 1141.315796 322.237396 129.089355 327.195038 270.304688 328.225891 346.751648 329.214691 132.076874 331.191162 242.89772 334.237335 857.406494 335.23114 100.218277 341.2117 156.56778 341.247131 239.166702 345.206116 539.343628 346.237183 1014.146484 347.223999 124.658188 351.22937 152.589508 358.235992 460.389343 359.223511 121.279976 369.243713 251.37262 373.273376 799.587463 383.261017 309.932281 386.269623 389.638763 387.254456 535.709839 390.305817 59.86412 398.266144 333.489227 401.267517 1309.990234 404.277618 145.927887 418.295319 7274.126953 418.3172 76.902275 419.279388 1707.562988 428.280243 133.868454 430.296539 252.691116 436.306488 4967.130859 468.308594 104.031303 472.338867 228.120667 500.338806 1387.753662 517.363647 1142.483154 518.349915 196.495377 534.388489 1427.889526 535.375244 147.74556 535.397705 191.146317 552.401794 254.263626 END IONS BEGIN IONS TITLE=CCMSLIB00016269462 PEPMASS=574.384 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aliskiren [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1 INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35) INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269462 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269462 SCANS=5579 107.084839 49.823879 207.111328 91.781723 222.131577 62.932343 440.272552 24.814955 458.275452 46.339851 458.289642 128.588272 486.293823 61.388397 501.315674 19.784262 502.307007 22.908955 556.373108 743.29303 557.354431 99.337547 557.363708 127.303192 557.371826 11.275867 574.21698 36.644474 574.237976 26.058744 574.287842 62.125725 574.382751 12433.388672 574.410461 125.322243 574.43042 21.171947 577.376099 20.990795 578.335449 25.24654 END IONS BEGIN IONS TITLE=CCMSLIB00016269463 PEPMASS=301.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clobazam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3 INCHIAUX=CXOXHMZGEKVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269463 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269463 SCANS=5580 68.99826 132.158112 77.038437 844.635132 91.054153 91.812065 93.058334 74.962044 104.049255 72.597176 105.033257 1463.812744 105.044662 163.734436 117.043648 105.948242 140.027802 52.810703 153.021301 947.335449 167.073303 78.985588 181.015717 166.183685 181.021545 34.598804 182.084732 149.905365 195.08551 92.877594 209.070129 14.666829 214.036484 31.985823 218.062424 111.058289 223.091095 98.517082 224.095718 1110.729126 233.083664 143.646408 244.043732 65.668266 259.012451 32.77047 259.063141 10363.185547 259.077362 63.279266 259.088013 18.148029 260.204895 17.781843 301.073212 110.127983 END IONS BEGIN IONS TITLE=CCMSLIB00016269464 PEPMASS=454.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163172 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12 INCHI=InChI=1S/C27H36ClN3O/c1-3-4-5-6-7-8-9-10-11-15-26(32)30(2)21-24-27(22-16-18-23(28)19-17-22)29-25-14-12-13-20-31(24)25/h12-14,16-20H,3-11,15,21H2,1-2H3 INCHIAUX=FGTVRXMGTBNESI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269464 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269464 SCANS=5581 41.038322 167.512177 43.018078 68.782349 43.053497 206.231003 44.049648 532.005249 44.052982 98.899719 48.357693 51.654003 51.022877 60.570221 57.070194 437.757874 69.070076 105.358345 71.085701 251.516663 78.033661 2578.436279 79.041824 73.391602 81.070206 235.910675 83.085617 96.610703 94.064705 67.477501 95.060501 81.133408 95.084396 160.83992 96.04451 209.386536 107.06118 39.038612 109.076157 171.271454 135.091232 157.750183 137.015732 105.177635 178.044785 159.418793 183.174866 73.495018 196.205902 66.79493 205.076752 149.423431 206.084183 646.610229 215.037552 905.10144 215.054321 53.081226 229.052795 1325.587402 231.067856 83.848343 241.052704 6051.383301 242.050171 313.051453 243.066208 242.567413 259.064789 50.731392 272.095215 734.935059 454.231415 72.417038 454.246216 157.572342 454.262329 19085.478516 454.290863 102.684669 454.436798 24.461514 454.679565 15.373847 455.197113 26.555906 456.218231 16.387396 END IONS BEGIN IONS TITLE=CCMSLIB00016269465 PEPMASS=341.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=82900-57-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(N2CCN(CCCOc3cc4c(cc3)OCO4)CC2)cc1 INCHI=InChI=1S/C20H24N2O3/c1-2-5-17(6-3-1)22-12-10-21(11-13-22)9-4-14-23-18-7-8-19-20(15-18)25-16-24-19/h1-3,5-8,15H,4,9-14,16H2 INCHIAUX=VUSNBQDZGKZEDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269465 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269465 SCANS=5582 21.836235 15.591222 41.039627 234.33522 42.034588 1333.912964 43.018726 166.976334 43.043255 111.947189 43.054749 339.011444 44.050137 344.937561 50.015583 43.83276 51.024166 145.366211 55.018185 378.668274 55.042019 56.184319 55.054218 55.868637 56.049969 2487.357422 58.064243 153.987122 65.038963 466.779175 67.054565 105.434029 68.049591 338.275665 69.03495 82.326164 69.069763 43.81163 70.065369 18635.962891 70.075546 147.109619 70.681648 13.80756 72.08094 286.330536 77.038818 3217.223389 77.047539 139.287582 79.053978 428.27005 81.033569 133.135971 82.065132 257.840912 84.06868 49.000908 84.08091 2767.269287 84.089737 85.824127 85.076164 130.379227 86.098938 131.658798 91.054726 1677.421021 92.048805 258.804779 93.032814 298.050598 93.057541 360.548096 93.07003 1076.950684 95.013611 72.500237 95.048653 43.820751 98.079025 16.206615 98.08345 178.797653 98.096489 5524.586426 98.105911 131.443588 103.054733 1030.896851 104.049286 6645.473145 105.045998 162.13121 105.057007 687.392334 105.068954 44.170139 106.065254 1471.804199 106.082748 34.526268 107.0495 486.968323 117.056747 440.121674 118.064995 1718.035278 119.072762 684.033875 120.080536 7706.352539 120.089378 73.371994 120.096298 73.284645 121.028595 634.537842 121.06456 2350.626465 123.044785 274.25592 130.068024 33.45623 131.049774 128.603821 131.073868 205.329071 132.080719 13434.603516 132.091553 57.110214 133.075989 48.74614 134.113983 43.70446 134.848129 13.681979 135.042755 53.756779 137.02478 89.066216 138.030289 92.330482 144.078751 170.459427 146.095856 141.550247 147.091415 1358.493286 148.116776 16.872467 149.059738 3662.790527 151.038589 1734.197998 160.099274 4223.477539 160.110291 43.21085 162.114609 500.238373 162.127792 43.274357 163.122665 578.492126 163.130295 68.704834 164.149872 20.937157 173.105652 159.100464 175.122833 18614.214844 175.139801 73.007416 177.054062 72.095055 179.069611 422.213135 189.138412 1305.779785 201.135315 78.295815 201.140366 205.667664 203.154083 6390.633301 203.169678 99.61158 222.111496 1710.24231 222.122452 44.581882 313.18988 33.608883 339.170135 271.208099 341.185883 8706.466797 341.207794 57.469208 END IONS BEGIN IONS TITLE=CCMSLIB00016269466 PEPMASS=362.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=107813-63-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cc(OCCCc2n[nH]nn2)cc(OCc2nc3ccccc3cc2)c1 INCHI=InChI=1S/C20H19N5O2/c1-2-8-19-15(5-1)10-11-16(21-19)14-27-18-7-3-6-17(13-18)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25) INCHIAUX=XDPLTERFGJAMRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269466 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269466 SCANS=5584 21.971958 31.013945 39.023731 24.094542 55.030277 86.340279 56.049843 24.805058 63.023094 35.80098 68.049599 66.284325 77.038635 101.322464 80.049629 41.369389 83.060371 344.237061 83.067078 54.684502 84.056534 24.242281 89.037682 121.133698 90.033188 38.376972 95.049751 46.432022 96.044991 370.918335 101.037659 24.501875 103.054283 121.678352 105.034546 57.415001 106.066353 44.766815 107.049728 96.37365 115.054047 6186.775391 115.065765 70.966766 116.04985 1675.973999 116.063278 289.374664 116.069489 26.469372 117.050964 28.735701 119.059929 87.358559 121.064537 84.713432 123.043343 100.721603 124.038666 95.346985 128.048782 736.679199 130.065598 209.851334 133.05484 39.352634 134.047363 132.463028 135.048126 26.436211 136.041351 71.057175 140.049057 1217.03833 140.055817 44.468533 141.059616 67.045998 142.065018 13024.271484 142.076538 150.474945 142.087372 28.711597 142.975418 17.19124 143.062546 89.4823 143.072632 23289.427734 143.087936 237.233322 143.095535 26.688499 143.184998 28.807735 143.909271 17.813459 144.6138 18.859211 146.0616 123.310295 147.043365 15.530565 147.05513 540.150574 149.095718 19.403723 156.080444 180.72908 158.060333 76.624588 159.043884 25.067776 159.089203 54.637798 160.075012 383.859497 164.070938 39.744568 167.073349 146.109085 167.088898 13.995351 168.069412 35.268593 173.059128 36.274677 174.05545 165.305359 175.072235 38.135624 175.086548 1172.123047 180.081909 116.794144 182.096161 83.531082 184.076111 251.158966 191.073105 102.778442 191.081467 379.539215 194.087189 17.737595 194.094467 99.382706 196.081772 29.482538 196.087296 57.824638 206.096603 311.278107 208.073471 57.883987 209.082886 61.287064 210.089188 60.270786 217.085327 41.50322 219.10228 35.914818 222.091934 76.393822 222.11998 15.775666 223.100006 23.319916 224.120071 34.710262 231.090302 99.693642 232.078018 19.713068 234.091049 402.830078 235.087891 30.492224 245.080185 48.550438 246.092941 45.783573 247.10257 18.296171 249.100433 19.979813 250.086746 71.703247 251.093781 702.445068 251.107819 48.06773 252.103271 191.592285 259.083344 128.358643 259.090363 13.729758 262.086884 27.827162 262.121124 62.453793 263.088959 54.941822 264.103333 260.228607 265.11908 15.394144 272.105286 31.095284 275.081512 53.082748 277.094269 30.183416 278.11853 162.275375 284.104553 67.20871 285.109741 42.924339 289.096527 175.518814 290.11731 409.448273 290.123505 17.462715 292.134583 168.882538 302.117523 755.725952 302.129822 38.87159 316.148285 39.161823 317.129395 222.575623 318.140778 15.262273 319.131378 15.230068 319.143585 1120.362183 320.143524 108.592438 320.159454 18.02561 334.153503 509.004059 335.15387 16.384741 END IONS BEGIN IONS TITLE=CCMSLIB00016269467 PEPMASS=469.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162767 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cccc2ccccc12 INCHI=InChI=1S/C21H13Br2NO2/c1-12-9-10-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3 INCHIAUX=RJOYQBQWYVEPQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269467 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269467 SCANS=5585 42.809364 84.0 46.649799 11.0 52.440132 11.0 77.039024 88.0 87.524918 94.0 103.054253 213.0 126.045151 113.0 127.00798 31.0 127.054016 9857.0 127.76667 11.0 127.876762 22.0 127.910515 27.0 128.734253 47.0 128.998138 35.0 143.069199 11.0 145.037186 30.0 145.064697 2518.526123 145.15448 157.0 145.286972 14.0 154.869553 22.0 155.048752 28871.0 155.060883 2465.0 155.54068 25.0 155.572021 21.0 155.687622 48.0 155.713104 27.0 155.801315 13.0 156.003296 13.0 156.081772 12.0 156.109253 11.0 156.219162 11.0 156.431244 31.0 156.523575 54.0 156.667053 34.0 157.446503 39.0 157.716614 35.0 168.8862 47.0 281.548706 11.0 478.435089 11.0 512.480652 11.0 582.867981 11.0 625.041321 11.0 715.822021 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269468 PEPMASS=547.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefazedone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1 INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30) INCHIAUX=VTLCNEGVSVJLDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269468 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269468 SCANS=5586 42.035 54.577179 54.034527 69.027138 55.018486 123.951866 56.048214 60.981808 58.994816 29.712315 67.053856 59.035313 68.049919 67.426186 70.028625 350.487701 74.005676 42.543304 80.049599 118.295761 82.028885 880.225525 84.042313 67.542686 85.010834 696.602112 86.006035 495.954865 92.049957 82.943123 93.044441 86.412079 93.05735 51.724289 94.064972 177.012238 97.010124 199.587891 98.023872 146.077499 102.035896 46.312447 104.049767 74.113258 106.05217 99.295898 107.059784 507.030334 107.065811 46.780987 108.042892 118.932907 109.010574 64.739861 109.076111 107.52623 111.026382 479.808197 112.021294 1000.284851 112.039528 92.15741 114.000084 210.922073 114.037498 123.626381 115.00795 637.041138 115.013657 46.361618 119.060249 755.295593 120.045319 240.533524 121.077209 89.396309 122.005638 69.986221 122.059929 89.009644 124.021172 303.977509 125.999641 86.867004 126.037849 670.723145 127.033752 101.342766 132.987228 215.191208 135.054504 142.458984 136.021637 276.203003 137.006149 69.283028 137.071686 40.569332 138.020828 72.82991 138.037338 246.078217 139.032455 664.479553 139.041046 40.981365 141.026993 83.305702 141.047913 666.944092 141.055817 35.135727 141.995972 98.626587 143.045776 37.343681 147.055939 881.75647 148.062698 2303.592529 148.070908 86.610786 148.954514 95.40609 149.016098 20.098331 150.952942 29.467499 152.013062 124.237511 152.018173 94.464584 152.036057 36.187279 153.048248 1833.816528 153.061417 33.498932 154.031982 291.155945 155.044449 157.91449 163.031876 49.071552 163.966721 354.213348 163.974167 84.622681 164.018082 211.783936 165.962769 283.882935 166.018707 34.699886 167.028519 33.63866 175.96846 59.638859 176.974319 1235.910767 177.973221 40.178627 178.971558 439.419434 181.042877 7839.230469 181.056274 84.804314 182.038437 82.337646 183.006668 25.59543 183.023071 75.552635 183.039337 311.6427 184.011703 31.505499 195.034546 77.189835 203.962097 1005.318115 203.977005 61.617538 205.958649 691.169006 207.032028 27.521381 207.951996 37.31863 209.033981 57.002827 220.988937 40.980278 225.032455 84.614883 244.984772 291.915192 246.985275 157.012787 247.003448 81.94136 248.999924 80.411224 261.972748 43.200775 270.002838 27.853163 274.036743 77.355896 276.959045 210.131653 278.956329 205.191452 304.954773 141.907654 306.951355 39.587616 312.01239 38.598896 313.023041 53.083824 317.01355 54.223095 344.002533 3640.018555 344.021301 28.774374 345.008087 212.435913 345.020264 52.243752 345.99942 2056.930908 387.974243 19.595852 387.98819 80.453812 387.997406 158.089127 389.987244 133.797592 END IONS BEGIN IONS TITLE=CCMSLIB00016269469 PEPMASS=569.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefazedone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1 INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30) INCHIAUX=VTLCNEGVSVJLDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269469 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269469 SCANS=5587 225.942719 175.118683 299.949829 293.406555 365.984955 1094.703247 393.975616 486.15506 395.97757 486.803894 END IONS BEGIN IONS TITLE=CCMSLIB00016269470 PEPMASS=416.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mavelertinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)NC1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)CC1F INCHI=InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24) INCHIAUX=JYIUNVOCEFIUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269470 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269470 SCANS=5588 42.034313 146.269897 44.050709 69.719299 54.034298 69.16095 55.018379 1367.372803 56.049561 200.815048 60.044712 207.255356 68.049721 440.617889 69.033234 91.244911 69.04525 414.249908 69.057175 78.082764 70.053207 54.474621 80.04982 650.303589 81.0439 146.406464 83.059624 135.823013 88.054718 159.986679 93.057198 119.292664 94.049698 52.570759 96.04409 257.51236 96.054749 105.052437 101.072166 47.088341 106.039429 188.076233 107.047096 213.137772 107.060661 117.55294 111.054977 130.149933 112.062965 243.742447 120.043129 63.508572 120.055984 110.178757 121.050552 110.146469 122.059776 473.228546 124.05088 203.416504 128.082184 81.968887 133.051407 401.443329 135.066513 152.739944 142.065994 350.626221 144.056152 105.006966 147.066223 43.487614 148.060577 411.003632 149.046082 53.732338 160.061569 277.125824 162.07991 189.06926 170.058929 49.396637 171.066818 136.722961 173.081528 169.181854 175.071762 78.982567 187.072235 82.212303 189.088013 246.353119 190.064713 47.239128 198.077667 2104.376221 199.073837 157.049744 199.091187 125.078758 205.07901 52.426186 206.083817 91.125809 212.094269 116.591568 213.089478 44.307457 214.081543 186.720749 214.096634 269.844421 214.109818 69.898827 215.068695 60.568733 217.084152 114.850586 225.08815 1297.151855 226.083969 62.254215 227.101288 224.335678 227.106293 63.269291 229.120682 176.399063 233.111725 48.929092 234.101151 79.644073 238.095795 50.784679 239.103394 218.895218 241.085587 195.641388 241.11972 354.03125 242.103912 57.165672 243.085709 55.997822 243.09964 46.391914 243.107925 126.49292 244.084167 51.336452 244.094315 48.109123 245.097717 132.515152 246.112366 118.072075 252.099228 2671.153564 253.109726 90.597572 253.120804 87.141235 255.109283 127.569496 255.119812 112.584999 255.13147 47.700459 258.109161 220.742203 260.105927 53.77187 264.138 69.369637 266.116638 326.447052 268.093414 55.4189 268.111877 48.721096 268.13208 129.984146 272.108276 69.373154 272.11261 188.457718 274.129791 179.599014 275.136902 456.266144 282.145477 80.7817 283.118958 46.798916 284.11438 128.357864 284.124725 1731.610107 285.131531 243.023544 287.13678 1301.599121 287.147095 109.173782 289.121979 467.163605 290.11499 643.632446 293.124664 774.487366 294.134033 83.948265 299.133392 73.305206 301.151337 64.241821 304.129547 126.483383 309.120636 111.904297 310.127625 3400.259033 310.141602 149.513412 311.127655 154.929306 312.143433 75.822922 315.162567 64.355789 316.135773 100.893372 318.150848 79.731766 321.154205 164.400787 323.135193 122.278564 324.144836 276.914978 325.151855 12660.606445 325.166626 67.412872 326.134552 81.746979 329.14389 115.200409 330.136475 288.622223 330.158234 146.124146 333.157654 56.222565 340.164429 145.341629 340.171021 55.942852 342.17511 177.274872 342.183105 135.23262 343.14212 503.540405 343.162292 242.330032 345.144623 80.467758 345.157501 826.663269 354.176483 54.88015 355.162231 132.313278 361.169586 45.034649 361.178375 210.448547 362.184479 2632.118164 364.142578 83.137062 364.161835 50.069172 368.192688 56.121063 375.167236 771.191284 378.178955 574.438354 380.159821 45.89312 396.189545 1829.033813 401.169983 66.547096 416.195679 5975.372559 416.221283 69.819298 END IONS BEGIN IONS TITLE=CCMSLIB00016269471 PEPMASS=434.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SDZ-MKS-492 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCn1c(NC(CO)c2cc(OC)c(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C20H27N5O6/c1-23-17-16(18(27)24(2)20(23)28)25(8-9-29-3)19(22-17)21-13(11-26)12-6-7-14(30-4)15(10-12)31-5/h6-7,10,13,26H,8-9,11H2,1-5H3,(H,21,22) INCHIAUX=VZLFAVFWNOZVFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269471 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269471 SCANS=5589 43.018314 217.714386 45.033947 101.568565 59.04985 893.06427 65.038597 149.458786 67.05545 80.979263 68.03933 39.335999 68.049408 64.537903 69.044342 134.255997 70.042 28.592793 75.044739 208.98642 77.038864 1958.622437 78.046722 304.909027 83.060524 45.974506 84.05526 114.527428 85.062408 85.371292 86.060326 258.997375 91.054291 5447.983398 91.520607 10.334678 93.069603 437.901611 94.042145 164.977356 95.048927 410.427765 95.061081 39.970001 95.084496 64.857582 103.054375 194.739044 105.068947 236.298309 106.041641 760.707886 108.056702 350.812592 109.064583 460.469055 110.075264 93.508118 111.066803 706.716248 117.031898 69.467697 119.048882 435.50708 119.059578 157.081177 121.064636 28613.611328 121.076408 266.70636 121.089935 53.651043 121.637131 27.98028 121.684814 25.614256 121.740326 29.381054 121.8134 24.539089 122.033646 73.843559 123.044136 1170.326294 123.05365 148.395294 123.080635 397.604309 123.17865 14.703832 127.084595 161.471039 132.057861 170.753662 133.029785 88.105598 135.067001 106.992775 135.078918 51.9146 136.049789 181.274643 136.071228 74.390953 137.053177 37.311916 137.059738 2551.820312 137.077789 45.929859 137.083511 60.004868 138.055679 75.381699 138.067368 7080.183105 138.07489 341.469025 138.081879 36.178429 139.061508 1419.156982 139.090073 13.530988 139.095215 69.706863 148.050095 155.134659 149.059418 13157.28418 149.073029 125.349037 149.082214 129.696014 149.804993 16.126699 150.021347 14.378018 150.07753 52.503654 150.66687 11.78036 151.060135 81.384087 151.075195 1972.32251 152.082993 190.771362 153.076996 80.636887 153.090408 1063.305054 163.063461 30.388403 163.074875 372.461212 166.062347 1529.473267 170.108551 79.471489 181.085709 10712.146484 181.098007 78.083221 182.010681 26.30373 183.628281 29.588566 194.070007 150.356567 196.082916 3135.50708 197.103821 114.133888 208.081406 90.982224 212.103653 103.679665 220.084641 439.477661 222.097748 254.789383 252.110275 118.552414 254.124878 6098.364746 254.136185 130.82016 264.099701 36.456757 264.108582 935.351379 296.134369 838.827454 370.147888 46.999889 384.165771 116.146828 402.181976 73.706467 416.198395 189.724396 END IONS BEGIN IONS TITLE=CCMSLIB00016269472 PEPMASS=414.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]- [CCS=211.253]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1 INCHI=InChI=1S/C22H27N3O3S/c1-14-9-23-19(13-29-21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)26-10-16-11-27-22(3,4)28-12-16/h5-9,16H,10-13H2,1-4H3,(H,24,25) INCHIAUX=PDJFCIIMPPXKEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269472 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269472 SCANS=5590 37.008659 106.706703 39.023827 574.582397 41.039364 1372.147339 43.019501 356.994873 43.055229 375.810394 53.038616 94.699814 55.054623 103.694328 57.033588 111.955605 59.0499 1278.159546 65.038811 209.253448 67.054871 228.745926 68.050217 112.707771 69.034233 100.69352 71.049538 1154.524536 71.05677 54.301117 77.038689 1016.595276 79.054848 786.184937 81.059029 37.979179 81.071068 233.150391 82.06498 80.569176 83.049919 132.937866 84.043953 69.377609 87.043633 38.70293 91.054565 779.295898 91.064682 42.956066 92.050217 112.790733 93.058067 237.72847 93.069443 628.858154 94.030197 63.872623 94.066917 298.472107 95.049141 154.708405 96.044083 66.744377 97.064354 64.4916 99.080513 1661.507446 99.090202 46.366764 105.057434 99.390388 105.069969 440.831207 106.065742 925.871948 107.048706 48.096848 107.073387 191.46489 107.084305 128.225372 108.081184 1926.547729 109.063873 155.026474 109.091225 43.808533 109.104576 69.246529 111.080719 119.042595 116.062721 26.085184 117.057266 208.115265 117.07032 231.289124 118.086197 60.233135 119.049278 50.96632 119.06028 8903.575195 119.075546 87.310791 119.085342 127.716721 120.057953 88.691093 120.081482 1127.148071 120.086815 36.583946 122.059135 181.507156 124.074936 154.938599 128.061249 144.195572 129.09053 370.608551 130.065094 290.047821 131.086426 160.633743 132.080978 367.668091 133.053467 15.037074 133.065628 66.875282 133.100769 42.642586 134.060776 355.965454 134.07579 41.993515 134.096375 333.90152 135.079605 184.276047 136.07576 5894.506348 136.085159 47.80328 136.929611 18.487196 138.091492 753.825989 140.051437 256.258148 143.071426 41.512688 144.08107 222.598755 145.088425 576.538086 146.060364 178.232712 148.074615 636.160767 148.113403 127.157898 150.024658 97.23909 150.090805 394.054932 151.032837 279.267029 154.086227 135.633774 156.049149 93.477104 158.096878 173.000198 160.076233 401.726135 161.094666 77.345451 163.031372 91.673531 163.100189 115.153053 164.069107 44.79398 164.10733 260.725555 166.03067 127.366844 168.048004 13648.206055 168.056396 42.198269 168.067093 42.046436 168.91478 14.821909 170.044296 206.109833 170.101624 19.136814 173.084579 39.416206 174.090759 105.512428 176.106842 1238.800415 188.107666 573.593079 191.094467 73.657104 194.116714 578.498108 204.102707 48.126358 204.139008 76.718025 206.117416 1651.511108 208.078796 178.088593 231.12616 37.838871 234.148621 131.064163 238.093887 77.993187 246.14653 35.98624 249.134384 72.452614 252.113022 351.349701 252.118469 126.132126 253.121887 2770.098145 254.115494 85.907211 264.158569 483.339233 286.086578 54.401714 286.100861 10968.533203 286.12088 28.934908 288.095612 170.310654 288.103424 21.66353 296.131775 2065.079834 308.140503 90.70961 326.131989 31.195534 356.142059 60.049488 381.204041 563.385315 381.209412 24.874968 414.184814 2727.336914 416.335114 24.035141 END IONS BEGIN IONS TITLE=CCMSLIB00016269473 PEPMASS=489.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trefentanil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 INCHI=InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3 INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269473 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269473 SCANS=5591 56.049843 39.920559 99.055511 534.961792 170.104568 243.19812 174.126907 44.9123 322.162079 179.414658 322.170258 84.768677 END IONS BEGIN IONS TITLE=CCMSLIB00016269474 PEPMASS=467.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trefentanil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 INCHI=InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3 INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269474 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269474 SCANS=5592 44.050346 225.961243 56.049889 2668.731934 56.055721 46.478916 70.028992 1436.625122 70.066017 81.516823 71.060867 685.069519 72.045555 79.578415 91.054779 372.96991 97.076057 163.914932 99.016762 14.632084 99.055389 32249.921875 99.066719 245.169983 100.052544 222.148712 100.379967 11.411154 103.05452 294.986115 113.07045 43.043072 115.054413 49.771454 115.06102 132.258286 117.07003 92.628296 125.070862 1249.117065 131.084778 382.356812 141.076767 155.307938 168.082733 218.152405 170.103455 17460.664062 171.100861 225.714508 174.126846 297.358215 201.139816 203.839386 227.119125 73.219276 229.13298 1423.387207 229.140549 21.198408 272.174713 273.91861 300.183075 783.411743 396.205048 80.369377 467.257141 65.074463 468.257294 29.370796 END IONS BEGIN IONS TITLE=CCMSLIB00016269475 PEPMASS=480.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-536924 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2nc(-c3c(NCC(O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1 INCHI=InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33) INCHIAUX=ZWVZORIKUNOTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269475 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269475 SCANS=5593 69.04467 97.62635 70.029457 68.117493 121.03756 40.736549 145.078659 65.562881 148.098465 81.797035 164.10817 12.1325 191.119003 126.291855 253.108124 130.571335 267.115967 148.225037 279.112823 294.395203 280.112122 100.790649 290.103058 284.354584 291.118256 35.957203 294.134064 1185.552612 294.141663 25.164919 295.146301 34.983429 296.150848 379.890594 308.14975 53.730698 310.129456 317.02005 324.145691 726.05188 336.146088 757.36261 337.154999 236.361511 404.124268 35.79108 405.140625 27.444592 408.121826 365.837982 416.126678 969.739319 418.128265 275.785736 418.145111 156.016586 419.146271 214.689224 422.1362 247.768814 434.138062 1265.379517 436.126556 39.402077 436.153168 1406.759277 444.155121 102.441002 462.169891 4758.533691 462.200226 212.769455 464.185211 54.223396 480.179718 7835.290039 481.212524 57.58297 481.789825 15.638486 END IONS BEGIN IONS TITLE=CCMSLIB00016269476 PEPMASS=460.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8190276 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)C(Cc2cc(N(C)C)ccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1 INCHI=InChI=1S/C27H25NO6/c1-28(2)20-6-4-5-17(13-20)14-22(26(29)18-7-10-21(32-3)11-8-18)25(27(30)31)19-9-12-23-24(15-19)34-16-33-23/h4-13,15H,14,16H2,1-3H3,(H,30,31) INCHIAUX=MIWZHEUBOPBWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269476 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269476 SCANS=5594 77.03875 335.280151 107.049416 221.344986 120.080795 104.063499 135.043625 1216.536377 135.053207 101.981323 443.170776 67.973854 END IONS BEGIN IONS TITLE=CCMSLIB00016269477 PEPMASS=326.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1221973-93-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cn(-c2ncnc(NC3=NCC4(CN5CCC4CC5)O3)c2)cn1 INCHI=InChI=1S/C16H19N7O/c1-4-22-5-2-12(1)16(9-22)8-18-15(24-16)21-13-7-14(20-10-19-13)23-6-3-17-11-23/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,18,19,20,21) INCHIAUX=RLXBHTUZCPORKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269477 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269477 SCANS=5595 69.050331 116.084351 82.069717 44.492199 92.026016 41.27726 93.011551 26.106039 118.040062 86.899109 122.096611 88.289444 137.070129 59.368183 137.107269 18.678596 140.10936 18.319412 145.050369 47.89843 161.044861 24.9685 162.075134 25.412472 165.103821 34.031113 187.075272 14.46538 188.052155 21.938824 188.057816 489.335144 326.173706 282.679565 END IONS BEGIN IONS TITLE=CCMSLIB00016269478 PEPMASS=311.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pamatolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)NCCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20) INCHIAUX=UGENBJKPPGFFAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269478 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269478 SCANS=5596 39.036541 129.627243 41.051132 302.968109 43.029655 88.245773 43.065853 409.440002 44.061317 605.502625 53.046925 104.726501 55.026306 385.790558 56.057335 4887.634766 57.041195 187.412018 58.072254 1029.732788 70.069832 141.770691 72.085602 1581.695801 73.094833 103.699005 74.064453 4798.867676 74.07251 87.702255 77.04261 1744.181519 79.057755 720.749084 84.084084 465.434296 88.042183 833.094788 91.056511 4726.126465 93.072044 1425.88269 98.098457 1424.224365 100.113739 182.801178 103.055969 2129.163818 103.593002 15.305003 105.07132 1710.937988 107.051086 267.380432 107.087112 117.538208 115.055496 306.382538 116.063545 554.27417 116.108109 2349.970947 119.049278 170.502243 119.084969 303.007782 120.097588 107.340118 121.065338 5463.633789 121.08651 106.599571 121.134209 52.592747 128.047501 100.006615 128.063156 135.690033 129.070328 604.180664 131.051071 223.296158 131.060196 151.2948 131.085068 888.284363 133.065048 2479.892822 135.080261 391.206482 141.070114 447.787781 144.056839 551.708435 146.06105 44.135147 147.080185 2729.956299 147.08699 76.858574 148.075272 127.069221 149.058853 73.356735 157.064835 59.423855 158.059326 309.377075 159.08049 6792.333008 169.07518 81.414017 174.055359 49.865749 176.070663 206.867508 176.10791 235.911072 177.089264 334.874908 190.086349 234.937881 202.086197 763.945557 219.113708 86.394287 220.091095 93.111412 220.098083 77.386383 222.112396 269.01297 234.108398 343.639191 237.122894 566.120605 269.147064 824.73822 279.172089 379.363373 293.182343 184.105759 311.195953 3530.445068 312.235199 23.158665 END IONS BEGIN IONS TITLE=CCMSLIB00016269479 PEPMASS=630.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13038677 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2 INCHI=InChI=1S/C32H43N3O8S/c1-4-33-16-23-19-41-29-11-10-24(15-26(23)29)44(38,39)35(17-21(2)3)18-28(36)27(14-22-8-6-5-7-9-22)34-32(37)43-30-20-42-31-25(30)12-13-40-31/h5-11,15,19,21,25,27-28,30-31,33,36H,4,12-14,16-18,20H2,1-3H3,(H,34,37) INCHIAUX=LNEHWFCAUDBGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269479 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269479 SCANS=5597 39.036491 289.826385 41.05117 272.390686 43.029503 820.909546 55.036228 49.549511 55.062366 955.217896 57.041481 452.77417 57.077507 1618.019043 65.045464 179.834427 67.059769 5033.32373 67.067917 58.138451 69.024498 66.047356 69.030365 85.499886 69.038841 69665.625 69.048622 1065.216309 69.27948 167.083801 69.285423 97.968887 71.054878 161.243484 83.051834 306.272888 85.030945 293.541321 85.067703 695.353455 86.09919 400.572693 86.109428 99.147491 95.050789 1186.127686 110.096703 62.048901 111.047531 54.94091 113.060783 14558.769531 113.072594 130.120148 113.0812 101.819962 114.115646 206.149094 115.057106 63.980595 117.069771 142.618256 118.074661 56.638348 120.081665 584.749695 128.104385 47.698849 129.026474 62.171474 129.034302 808.97644 129.071121 265.221924 130.065796 176.1745 134.098236 74.558365 144.080643 89.919861 145.065704 92.076073 145.086823 68.505264 146.061218 252.361557 146.095764 44.602547 147.043549 105.763191 147.063187 145.942245 157.064255 138.363525 158.059219 111.678825 158.09761 128.143356 163.022202 99.349373 164.107559 283.599976 174.091202 968.992126 174.100189 46.82563 195.0103 243.433334 196.015167 45.553986 200.142197 116.769257 201.14978 121.687683 210.021454 252.936035 211.006454 102.051361 215.128433 53.794464 218.15271 89.050125 232.087341 156.564362 238.053345 1577.915649 239.060287 109.484596 240.070847 124.025665 248.107742 88.176308 261.067749 45.168503 266.083466 116.771118 266.08902 66.476311 271.044922 100.581123 272.045532 45.558998 279.082672 48.011639 280.100616 737.640076 292.101105 510.055908 294.060333 50.177223 295.110046 283.335938 305.044647 54.711376 309.055115 54.355179 312.07019 323.865112 320.076172 109.733376 323.1427 2707.331787 324.157227 50.481308 337.157288 224.382126 338.090607 64.532318 339.082458 68.449669 348.195892 48.150764 355.111115 171.502701 356.096222 113.925407 370.147858 130.512207 373.125671 60.925179 394.14624 306.923279 395.156616 66.659439 399.097198 65.065224 411.172943 224.586456 412.156525 212.084839 413.163666 58.043415 418.181122 135.288132 430.187225 60.544823 439.204376 384.798309 455.164948 77.121346 456.22876 112.423103 457.216858 163.214142 458.218506 72.393753 474.162292 64.208214 474.242126 6070.882324 474.264648 48.147781 475.248535 216.904984 500.203094 46.189522 500.219482 653.510742 502.218353 85.657997 541.236328 110.890793 542.238647 157.860046 630.283752 302.367584 630.29126 82.048752 631.288208 80.204681 END IONS BEGIN IONS TITLE=CCMSLIB00016269480 PEPMASS=332.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TA-1801 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1 INCHI=InChI=1S/C17H14ClNO4/c1-2-21-15(20)10-13-16(14-4-3-9-22-14)23-17(19-13)11-5-7-12(18)8-6-11/h3-9H,2,10H2,1H3 INCHIAUX=HUPJQAHXMFEKJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269480 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269480 SCANS=5598 39.036472 264.924469 53.010017 307.972565 55.02636 449.036865 65.044617 4151.600098 66.052223 96.446045 67.05954 155.044968 75.026665 347.701904 91.057945 328.055145 93.035873 12265.645508 93.049248 140.326889 94.030663 1399.989502 94.387894 23.030577 95.014862 3934.552734 95.050896 148.26889 97.030174 166.945145 101.039932 1903.098022 102.047913 10411.384766 102.054825 128.130249 111.000061 534.188416 119.050079 340.904724 121.028587 928.742126 123.043877 104.573288 129.045715 1124.006104 130.040329 119.70369 136.992065 102.454132 137.015778 50892.410156 137.029999 281.077332 137.631531 17.415468 137.747772 26.57329 137.866623 40.781025 138.011719 1254.507935 138.388138 23.673111 138.995056 1895.71814 139.012466 2535.220215 139.039108 93.157822 167.072403 318.612854 202.041763 107.315643 230.036896 8906.56543 258.032227 3570.327148 286.027832 655.143005 332.070496 182.244614 END IONS BEGIN IONS TITLE=CCMSLIB00016269481 PEPMASS=297.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1CNC1CCCNC1c1ccccc1 INCHI=InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3 INCHIAUX=DTQNEFOKTXXQKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269481 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269481 SCANS=5599 55.062122 485.85965 56.057083 127.887215 65.044395 1540.845947 67.048691 179.908508 68.054115 267.058197 77.042427 1066.790527 80.054123 121.300743 82.068443 1499.259644 91.041817 167.070068 91.056564 43151.828125 91.06926 319.512115 91.333015 25.96282 91.339478 16.086073 91.42955 21.260101 92.240799 32.642963 93.071617 2614.624023 93.082329 189.293625 103.055565 1673.315308 105.070793 894.371948 107.049736 202.447769 109.06591 401.901611 115.05529 2691.868652 117.057823 2426.758789 117.070015 1461.78479 119.061104 922.787048 119.073898 610.707825 121.065262 13309.879883 121.072578 159.582626 127.053719 235.077835 128.062622 788.882202 130.06546 2245.633545 131.086014 846.542969 132.080948 7040.6875 143.085159 321.665985 145.088516 150.888351 158.096085 559.083496 160.112045 27775.230469 160.126785 110.060112 161.107285 183.558945 280.166412 114.433266 END IONS BEGIN IONS TITLE=CCMSLIB00016269482 PEPMASS=466.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Posizolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C(O)CO)N1CC=C(c2c(F)cc(N3CC(COc4nocc4)OC3=O)cc2F)CC1 INCHI=InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2 INCHIAUX=HBUJYEUPIIJJOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269482 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269482 SCANS=5600 42.046566 96.056992 53.047207 100.971458 54.042053 184.905075 55.062321 34.374771 56.057285 73.182022 57.041298 25.820078 58.035633 26.432816 61.034878 34.372585 65.045044 52.585972 67.048134 22.92697 70.033241 180.309753 71.017639 47.222374 72.048477 22.103401 82.03199 27.017529 86.026428 59.547298 96.04731 30.146568 100.038414 20.064491 100.042892 158.955444 118.051422 122.228203 130.04982 20.721825 133.04483 26.927155 141.037308 28.958559 151.034088 23.745808 152.043015 26.984821 154.043549 31.170111 154.04657 32.139977 160.053009 24.021585 165.051056 21.704624 166.046234 127.231827 168.058472 80.834991 168.062744 52.86377 173.064072 13.692944 178.057007 128.706955 179.052399 34.806263 180.055176 28.914082 180.0625 218.138138 191.05545 16.773312 192.061478 55.690437 194.077942 105.023682 200.083359 12.513014 204.062317 62.155079 205.081955 20.042133 206.077408 280.874939 206.089264 23.787231 212.089127 32.016384 214.102249 18.397299 218.076752 49.243603 220.05452 43.714146 220.087402 37.19104 220.093185 230.799454 232.092026 245.788132 232.097 41.523987 233.103302 21.611034 247.106033 25.992659 249.075546 25.866026 249.083954 128.608871 264.080811 57.831142 277.075989 19.469221 308.124176 41.621357 309.070038 49.372513 321.104828 11.831535 333.104004 42.673141 335.082245 176.852203 335.092316 34.519302 347.08197 45.884411 347.086761 19.68412 349.094208 21.983366 349.101624 284.105164 361.099304 538.743958 361.110687 49.012398 376.111694 68.995979 378.125275 52.822628 404.106506 30.839952 448.129547 241.282516 448.135223 41.615257 466.130798 18.804619 466.144318 20.01676 END IONS BEGIN IONS TITLE=CCMSLIB00016269483 PEPMASS=433.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vofopitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1 INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3 INCHIAUX=XILNRORTJVDYRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269483 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269483 SCANS=5601 44.061035 58.465675 54.042526 107.729141 55.063004 339.452148 56.056587 263.14032 58.072514 96.726616 65.044334 207.710007 67.047897 127.732773 68.054825 391.288971 70.07074 432.260712 77.042366 190.164536 79.059181 248.778687 82.068657 1974.470093 84.084053 2189.976074 89.04126 57.00449 91.056816 4250.614746 91.067581 43.244267 103.043556 41.427151 103.055977 1617.34021 103.06498 73.74559 104.027924 42.287109 104.050583 710.151672 105.072044 500.921631 106.066246 561.282043 108.081573 66.963692 109.046616 119.432915 115.054848 1481.266479 116.051476 94.059029 117.058434 945.572205 117.070877 1147.516846 119.074135 618.593872 128.062714 1040.411133 129.047363 85.283783 130.065948 1116.529297 131.060852 141.807327 131.086411 1320.729126 131.098236 84.965141 132.025421 152.642456 132.069717 420.395142 132.081253 6924.288086 132.091339 75.516418 134.038528 291.532532 134.060822 190.989853 136.074005 51.487068 143.085754 323.98291 149.032211 56.457829 152.031189 212.724747 157.039581 181.04129 158.097107 199.582855 159.03537 641.000854 160.112396 20855.597656 160.128067 86.08181 160.80722 26.82456 161.051834 50.036949 162.101791 18.213781 172.111984 116.831909 177.047241 178.783951 179.041473 4714.557129 179.056061 55.937622 180.504242 16.261496 181.058334 793.9552 197.052185 60.087013 199.047806 5765.254395 199.063293 86.405762 201.063507 2103.790771 209.047958 59.791775 209.056427 42.517902 209.105743 64.138695 215.043167 115.414322 216.11377 125.046913 219.07637 96.965172 227.0522 223.558701 229.045197 220.20813 229.058304 9293.935547 229.074829 107.890717 229.128235 33.49762 244.068878 155.235382 246.08696 102.009697 254.093155 73.07988 END IONS BEGIN IONS TITLE=CCMSLIB00016269484 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Montirelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O INCHI=InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25) INCHIAUX=RSHMQGIMHQPMEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269484 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269484 SCANS=5602 58.995541 35.572079 70.065102 1842.85022 70.070351 65.555458 81.044418 81.579224 83.06031 680.865479 85.010475 222.444244 87.005539 28.630159 93.043961 217.076813 95.059975 125.050987 102.036697 440.382172 104.033295 29.848806 108.05442 110.583672 110.071045 5153.654785 110.080162 47.505341 110.086685 13.55362 111.069054 35.919655 115.086517 1231.018555 116.069748 26.574757 120.054405 22.393101 129.048294 24.595093 130.032318 160.963989 135.079895 21.538054 136.086288 93.399704 138.065247 17.765827 157.041382 61.315228 158.027039 18.635096 166.061401 90.46534 168.057816 13.077646 179.094391 19.601482 190.060318 40.824883 194.074234 80.107407 196.054062 22.448671 222.069092 57.890408 234.134918 21.75617 239.095306 121.312012 249.082474 15.970125 250.060074 15.28058 263.112885 50.793472 267.091034 2902.479736 267.103851 37.636494 267.114075 49.067188 268.086639 72.937714 268.099274 18.084492 295.076233 14.449636 295.085632 898.94397 295.091766 25.594009 295.098511 12.382157 409.160187 21.837816 409.169434 64.887512 409.188171 10.522547 END IONS BEGIN IONS TITLE=CCMSLIB00016269485 PEPMASS=374.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bunazosin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(=O)N1CCCN(c2nc3cc(OC)c(OC)cc3c(N)n2)CC1 INCHI=InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22) INCHIAUX=RHLJLALHBZGAFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269485 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269485 SCANS=5603 37.006443 56.19614 38.015488 28.124607 39.023273 140.092041 41.038448 427.341431 42.034203 53.545135 43.054165 1366.165527 43.06179 38.01479 44.049625 318.594238 56.049442 1060.945923 56.053059 95.029289 58.064995 2293.193359 67.05323 39.32679 70.065514 97.917801 71.048561 1460.807373 84.08094 1182.345337 97.065384 116.752983 99.091774 92.75148 100.075562 311.351379 114.09111 415.849396 126.101913 44.837021 128.106781 1482.450806 135.05394 119.232094 154.123032 302.383636 161.070175 60.107307 172.075409 34.021618 189.064407 25.055569 189.079254 35.623505 191.08194 168.565674 202.084625 164.089401 204.076797 301.02002 206.074814 44.850555 216.094193 36.839928 217.073196 47.169712 217.109009 150.675735 218.077194 126.762383 219.088165 76.750427 220.095337 181.795792 221.103455 788.910156 222.085419 48.024727 231.088226 261.833069 232.103149 110.487488 233.102676 1374.127686 234.101608 67.004417 245.103714 699.265991 245.116241 67.51506 247.047607 11.480745 247.118744 9722.464844 247.134583 17.734051 247.140442 10.459908 248.132309 80.586784 248.539917 16.944639 259.118744 347.577454 261.110504 42.445431 261.134918 5361.556152 261.15329 48.064964 271.1185 52.797642 273.13501 205.586456 274.123993 56.453655 276.146393 370.33075 287.151001 227.9487 302.163086 654.539978 304.14325 47.065971 304.176788 16138.112305 304.198242 77.917389 304.430115 25.955603 305.109802 19.783501 305.18631 10.296896 305.19165 45.254837 306.162292 11.909698 306.177185 141.906265 330.184753 54.492767 331.173218 78.486412 331.17926 37.578274 346.187378 54.239834 356.208649 360.32251 358.192322 215.841965 374.168274 25.487265 374.196503 42.95826 374.219177 30894.632812 374.243835 236.569412 374.280823 17.4863 375.303986 22.655888 375.470734 19.080996 375.485229 17.848684 375.589417 11.004352 375.704193 49.976418 375.740112 11.532497 376.040039 14.909777 376.398621 33.921349 377.12204 12.828704 377.157715 27.017611 END IONS BEGIN IONS TITLE=CCMSLIB00016269486 PEPMASS=344.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Osemozotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2OC(CNCCCOc3cc4c(cc3)OCO4)COc2c1 INCHI=InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2 INCHIAUX=MEEQBDCQPIZMLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269486 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269486 SCANS=5604 39.022526 301.32608 41.03941 260.393707 42.034306 323.535797 43.017368 169.014999 43.054234 248.07019 44.049557 4536.216309 53.038265 141.81868 55.017979 157.889969 55.054489 101.338097 56.049408 1583.566772 58.064442 107.404205 65.038589 872.787415 67.054459 59.872227 68.048943 167.369431 68.996399 176.357788 69.033501 102.303726 70.064781 2032.016724 72.080383 2287.851807 72.090797 91.777298 77.03904 1231.120483 77.0466 58.57555 79.054085 135.103394 81.033829 322.48703 81.070099 85.375221 82.064514 132.129944 84.079521 106.644142 91.053947 1151.737305 93.033768 774.381592 93.070023 1164.969727 93.07988 58.677391 94.068443 50.833626 95.049202 941.031189 96.080185 596.703674 98.096313 6292.29834 99.095329 50.453022 99.170807 17.660219 100.076149 216.505676 103.053925 1134.502075 107.048248 609.740784 109.028137 599.941223 119.049835 439.91922 121.028099 1399.311523 121.064568 2247.887451 123.04438 247.271225 131.049988 127.35495 135.042374 112.039864 137.019577 61.151123 147.044006 659.970886 149.059875 3746.891357 151.039078 1478.224487 166.083359 72.325974 178.087509 834.711426 179.070541 265.614685 190.087311 87.824532 206.117477 10220.344727 206.133347 67.122612 207.131973 130.234314 236.126907 383.555298 344.150391 2668.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016269487 PEPMASS=284.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL20209817 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CC2CCCCC2(c2cc(Cl)c(Cl)cc2)C1 INCHI=InChI=1S/C15H19Cl2N/c1-18-9-12-4-2-3-7-15(12,10-18)11-5-6-13(16)14(17)8-11/h5-6,8,12H,2-4,7,9-10H2,1H3 INCHIAUX=FEYNATNTSNGKKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269487 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269487 SCANS=5605 44.049423 556.638062 81.070168 55.170433 158.97699 109.410522 201.010742 19.704748 211.006912 24.173403 284.097198 819.122742 END IONS BEGIN IONS TITLE=CCMSLIB00016269488 PEPMASS=402.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL127463 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C25H24FN3O/c1-29-21(15-16-27-25(30)19-11-13-20(26)14-12-19)17-28-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)29/h2-14,21H,15-17H2,1H3,(H,27,30) INCHIAUX=AESATWJIMVTHFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269488 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269488 SCANS=5606 42.033714 103.926575 43.054489 59.236694 53.038567 108.659531 56.049507 2031.071045 56.054535 92.081688 65.038857 172.49144 68.049553 282.58252 70.064545 234.241379 74.015701 60.729347 75.02198 164.916061 77.037674 192.840897 79.055641 85.021706 80.048584 55.059547 82.064117 161.754578 91.053993 4341.455566 95.028839 1444.033936 95.039711 34.521889 95.059837 40.738647 103.053261 195.196976 104.047707 90.1455 105.069199 116.500221 106.065018 1071.406494 106.081459 34.112637 113.040283 114.218391 115.054085 1003.219238 116.049667 248.493835 117.069519 616.524841 118.065132 1703.144531 118.073662 70.680099 120.08107 153.777908 122.90107 35.953629 123.023941 16108.014648 123.036659 569.519775 123.987411 18.269764 128.047165 56.835411 129.069626 450.969482 130.063889 497.047974 131.061295 84.191437 131.071518 545.458679 131.074066 77.295433 131.082397 17.894352 131.088196 88.413528 132.066757 61.297077 140.05069 275.854248 142.064941 104.916122 143.073059 370.634338 143.084732 83.027527 144.080551 442.05188 147.091782 1198.28186 152.060272 91.16716 154.06604 145.532059 156.081406 1456.505615 157.076172 345.624664 158.096603 587.27655 159.091324 246.774536 160.112259 376.913025 165.068359 66.900948 167.079498 103.539146 167.086578 288.327179 168.079529 77.369324 171.091415 660.570068 172.089172 31.295666 172.098938 914.163696 177.06929 63.69717 178.075668 202.168579 179.087341 84.647949 181.0867 87.454422 182.096161 187.934937 192.080719 234.637878 192.089035 28.789505 193.094116 82.079247 193.100143 86.754181 194.095856 1288.08374 196.111099 518.583069 204.082138 214.393738 205.108765 28.222591 206.09642 354.336395 207.091263 424.614532 208.111954 2353.719971 208.121429 37.92767 210.131866 51.54438 211.122589 130.588226 217.088242 190.356384 218.096252 1179.952026 219.103607 2195.368164 220.098511 13.410148 221.120895 147.017761 222.110123 75.962852 222.129852 89.854553 223.131927 50.976383 230.094299 103.137695 231.104004 724.068359 231.112198 79.704208 232.116287 19.071623 233.124741 94.259491 233.848663 18.44891 233.963165 11.387697 234.111633 132.426651 234.127655 23871.996094 234.144897 61.193077 234.154114 14.525625 234.163223 22.814947 235.143723 11.379751 235.281509 14.538589 235.309677 14.212351 236.143524 99.24173 244.111984 411.150726 246.12764 5241.120605 246.156265 29.622398 247.141647 70.33918 248.135117 30.044672 251.1521 124.444565 263.15448 14833.993164 263.176117 69.808113 263.448792 14.270607 268.098511 32.641487 299.155182 108.897148 307.124359 88.212402 310.137482 88.558746 311.142761 29.953411 357.142883 29.249914 371.156433 191.301025 385.171356 1901.168457 385.193481 36.25489 386.160187 71.087975 402.197601 5076.641113 END IONS BEGIN IONS TITLE=CCMSLIB00016269489 PEPMASS=277.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etintidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCN=C(NC#N)NCCSCc1c(C)[nH]cn1 INCHI=InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16) INCHIAUX=KEDVUOWPLAHMLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269489 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269489 SCANS=5607 37.007401 116.897453 39.023151 489.688538 41.03854 211.120941 42.034168 947.335327 43.028797 107.97348 44.04958 264.29541 44.979324 85.653938 52.017513 102.327972 53.039448 54.939884 54.033562 4348.556152 56.049133 406.53537 59.99929 53.831123 61.010471 2715.961182 61.018394 65.245049 62.008968 48.635303 63.005791 45.361702 65.038857 288.770935 67.040955 67.70417 68.02462 608.68927 68.049454 1298.769165 69.044678 214.171448 70.040169 88.009109 70.994835 361.676392 71.990753 59.397919 78.033897 88.909859 80.05172 59.252533 81.04454 3373.879395 81.057922 52.741611 82.053131 75.087883 82.065559 145.652054 85.051514 63.602055 86.006058 176.866623 87.025131 98.698013 88.021942 55.096684 94.038834 22.47508 95.059868 39250.386719 95.070122 232.759247 95.343124 41.613724 95.42643 17.492933 95.65316 16.424156 95.736649 15.821877 95.747787 14.761061 95.756096 10.283879 95.795715 10.308588 95.835136 24.989128 95.959991 20.557924 95.99659 14.700115 96.05603 379.206573 96.069153 46.916901 96.380653 17.864201 97.008598 48.340599 98.005363 49.985325 99.026482 588.636108 103.032295 1169.28418 106.039978 941.824707 107.059967 109.367638 113.017242 56.038452 114.036652 237.339478 123.066284 3293.927002 124.064316 105.258362 124.08651 67.756729 128.027359 334.831787 128.041901 44.008739 141.048004 4303.666992 149.08165 55.956764 155.063644 40.572067 156.058838 125.611191 172.087921 25.551291 183.070023 3878.00708 183.079803 107.014854 184.064545 69.543152 END IONS BEGIN IONS TITLE=CCMSLIB00016269490 PEPMASS=275.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ropivacaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCCCC1C(=O)Nc1c(C)cccc1C INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20) INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269490 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269490 SCANS=5608 39.023296 181.784576 41.038586 828.064819 42.033749 290.755707 43.054192 640.920471 53.039227 76.643364 55.05407 583.749817 56.049458 5636.664551 56.058033 39.740864 67.053558 420.700378 70.065193 490.898163 72.079193 110.957199 82.063553 106.229614 84.080536 23872.744141 84.091194 211.309235 84.560677 36.787727 85.09024 101.966423 85.174385 27.242779 98.096153 6387.89502 98.108009 14.084026 105.070053 283.639771 107.073341 224.68486 123.081146 48.930199 126.108223 99.861984 126.116028 85.549248 126.127831 80339.101562 126.141388 682.892151 126.453415 26.864029 126.460205 18.843653 126.771248 52.260357 126.800285 15.38742 127.227295 44.367794 127.242188 80.331772 150.092117 201.578583 275.21106 282.56958 END IONS BEGIN IONS TITLE=CCMSLIB00016269491 PEPMASS=491.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pomisartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(cc(-c3cn4CCCCc4n3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C31H30N4O2/c1-3-28-33-30-20(2)16-23(26-19-34-15-7-6-10-29(34)32-26)17-27(30)35(28)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31(36)37/h4-5,8-9,11-14,16-17,19H,3,6-7,10,15,18H2,1-2H3,(H,36,37) INCHIAUX=SOYCBUUKISWFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269491 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269491 SCANS=5609 193.065292 557.088684 211.074875 757.984802 252.13913 91.546837 279.160034 156.856339 281.176483 1085.204224 473.23349 717.16449 491.244446 5970.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016269492 PEPMASS=324.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bufetolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1 INCHI=InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3 INCHIAUX=AKLNLVOZXMQGSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269492 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269492 SCANS=5610 35.999969 70.101303 37.007401 107.317574 39.023014 777.659912 39.027573 63.571915 41.038582 1380.391357 43.017921 5227.085938 43.024845 82.413765 44.04953 373.660309 55.054176 1149.304077 56.049454 12796.793945 56.058746 155.371368 57.034096 590.041809 57.044174 33.427467 57.06982 8666.647461 57.079823 84.272835 57.646931 23.236731 57.750553 15.475406 58.066132 73.687408 65.039093 421.6922 67.054138 5487.770996 67.059319 117.606461 67.064041 23.104601 71.048294 87.594048 74.059929 10755.757812 74.066231 131.548141 74.071045 16.66609 75.057083 100.438622 77.038239 435.66684 79.054924 207.518143 81.033562 315.25705 83.048683 1330.31543 85.06485 6390.371094 85.075974 107.111847 86.060883 77.43689 86.09581 148.750565 91.05378 398.667419 91.059082 56.964516 93.033302 308.812836 93.069611 192.049561 94.061188 61.374035 95.049469 556.993713 105.069389 529.76239 107.049217 393.648651 107.059715 19.562088 109.028343 1366.113159 111.044601 113.223175 114.091728 85.516869 117.070152 108.16127 119.048912 152.849136 121.028175 730.572205 121.064949 383.7341 123.044258 657.853394 129.068665 77.579613 130.118805 70.028351 131.047775 201.686661 133.029007 21.279167 133.064026 241.317993 135.043869 263.431458 135.080353 67.585167 137.021942 73.296768 137.060364 213.932785 145.067459 97.733421 147.043152 523.63031 147.080704 86.659241 149.059494 494.375977 151.074982 796.701233 157.063858 64.827576 161.061523 161.513519 162.850784 33.036697 163.075455 119.231178 165.057953 88.270813 165.091415 69.012764 166.084885 414.6987 175.075226 406.368958 177.09201 262.353638 178.085434 227.504883 183.086105 53.042702 184.09639 854.16272 187.076294 23.209059 189.089813 180.448547 191.106522 62.477089 192.078766 119.124191 193.079239 44.095036 193.085587 328.085541 195.099731 65.399788 196.097733 52.36586 197.101532 60.448742 203.108154 53.007584 215.10759 107.502434 221.117508 1148.958496 250.144531 1108.236206 268.154724 15806.882812 269.149872 106.061813 324.218109 1066.178833 325.206421 62.270447 END IONS BEGIN IONS TITLE=CCMSLIB00016269493 PEPMASS=394.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=7X2U66KMP7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1 INCHI=InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29) INCHIAUX=CQEOXWCXSBFJMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269493 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269493 SCANS=5611 39.023384 38.940979 55.054173 1471.830322 56.049511 389.114868 67.053177 48.234474 69.069855 615.964478 77.038422 1118.538818 82.06395 146.138855 84.080811 633.106262 94.066597 17.329023 95.028999 79.47319 96.080223 46.939548 97.044724 148.747803 97.0886 109.741486 102.045822 111.310493 103.034096 57.382263 103.054092 18394.554688 103.06636 148.249741 103.077156 49.28233 104.097672 11.977152 105.04528 87.030861 109.043312 211.785034 115.054413 106.048172 117.070229 87.64621 118.063057 78.229843 123.011726 134.555588 123.025864 46.163994 123.043442 51.31271 123.047569 18.501968 123.060493 74459.570312 123.073715 1061.942261 123.381294 94.916504 123.389786 74.505089 123.691727 29.265272 123.878952 13.945253 123.942841 30.857117 123.951637 27.683283 124.00666 53.133335 124.112068 19.662897 130.065659 390.839417 135.046967 80.472931 135.060516 639.753296 137.07579 40.074741 138.071503 533.126831 147.05983 81.156815 149.076141 53.207897 150.071091 599.402344 152.086075 442.530609 162.074142 67.475586 164.086349 135.715027 166.101486 121.487099 169.091934 119.25489 170.096725 423.225311 178.078293 97.448975 178.102753 23360.595703 178.124588 31.68729 179.563065 18.681364 180.461655 12.036001 180.625961 19.141809 189.102707 78.173416 198.095032 33.516048 204.11821 2340.507812 206.000641 12.208032 206.046906 11.937358 206.133667 23275.359375 206.152237 103.798622 226.145859 22.203739 227.119263 561.676392 229.127594 72.514145 229.13324 1499.813354 394.229584 404.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016269494 PEPMASS=424.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzamide Derivative 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCC2CCCO2)CC1 INCHI=InChI=1S/C22H34ClN3O3/c1-2-12-29-21-15-20(24)19(23)14-18(21)22(27)25-16-7-10-26(11-8-16)9-3-5-17-6-4-13-28-17/h14-17H,2-13,24H2,1H3,(H,25,27) INCHIAUX=KDDVVMDIQCUZDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269494 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269494 SCANS=5612 39.022404 70.426537 41.039143 223.175461 43.05389 170.802383 45.034 201.699417 51.023212 65.642815 55.053944 243.499176 67.055748 74.701385 69.03344 822.239929 71.048981 1459.645386 81.070015 64.195869 83.084969 61.431595 93.069664 31.603216 95.085289 932.441528 97.064384 86.730568 106.029434 222.928741 111.080269 3809.969238 113.095749 2421.508789 114.010872 2375.400391 115.055023 118.680901 116.00753 78.268738 120.081757 293.793823 131.073715 70.72657 132.044449 199.845016 133.052078 905.902161 140.025284 79.032074 141.031158 44.021496 142.005829 1585.682739 144.022247 63.437008 147.067169 203.302719 149.083557 2398.55127 151.109787 80.9338 156.02066 1621.960938 158.018829 218.808502 159.068939 129.31337 168.021576 1631.317383 169.950729 44.293804 170.000381 27493.333984 170.017303 198.709015 170.038101 142.748383 171.829636 20.714632 171.997009 2629.089111 172.017044 53.077438 176.071259 965.924072 182.037903 171.863495 184.052719 5343.123535 194.037704 601.92865 194.154434 433.637451 196.031754 37.551136 196.170303 1818.098022 212.012772 61.503994 212.047165 37015.207031 212.065475 147.778091 212.07634 18.183376 212.355942 25.931919 212.469513 12.723864 212.713654 10.463715 212.896881 30.51564 213.023224 19.344572 213.196579 1382.117065 213.218292 10.598244 213.241669 16.559887 213.714645 14.09863 213.990433 15.592116 214.044357 4676.793457 214.662872 20.929646 295.120392 246.697937 424.236816 4406.374023 424.251282 51.262733 425.270477 16.229275 425.652985 11.238447 425.945526 34.055447 426.228699 161.322647 END IONS BEGIN IONS TITLE=CCMSLIB00016269495 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160604 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(C)=O)cc2)CC1 INCHI=InChI=1S/C24H30N2O3/c1-3-29-23(28)24(21-7-5-4-6-8-21)14-17-26(18-15-24)16-13-20-9-11-22(12-10-20)25-19(2)27/h4-12H,3,13-18H2,1-2H3,(H,25,27) INCHIAUX=QMIVSAYLTUKLQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269495 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269495 SCANS=5613 42.034107 129.295425 43.017494 163.455338 54.034901 27.593664 56.049507 64.414513 70.067375 124.365036 77.038582 605.032959 79.05442 111.098129 80.049385 54.584362 91.054123 493.589569 92.049263 139.963455 93.056534 252.102829 93.069122 1359.888794 102.045998 78.222023 103.054062 2136.612061 103.062897 23.082432 105.046585 80.285713 117.071121 121.275894 118.065475 789.205872 118.072845 27.716906 119.080193 55.258167 119.954613 70.746109 120.044113 120.217133 120.061829 116.767891 120.067207 98.854202 120.08062 64499.996094 120.093117 932.184021 120.098076 16.880621 120.398827 75.807114 120.668274 11.163596 120.726845 11.430536 120.756149 37.798492 120.907433 11.165154 120.925934 23.655416 121.049789 10.026683 121.06488 2017.739136 121.076042 299.718628 121.530273 22.897997 131.083603 73.877892 132.080948 24.869829 143.070145 20.417192 143.08934 40.406292 144.081345 573.607605 160.112854 233.573151 162.091644 12287.511719 162.106949 106.860741 163.845184 20.519438 189.099518 50.455952 191.116348 141.11203 191.12149 53.258183 232.132751 98.750862 234.150101 302.405579 235.155121 81.606522 246.147919 463.790527 260.164185 66.362114 321.196686 2872.92749 321.211517 89.812096 322.183838 61.475677 322.210022 28.328001 349.183075 45.156353 349.194153 374.396851 367.201752 743.014465 395.233398 7842.141602 395.261322 85.994781 END IONS BEGIN IONS TITLE=CCMSLIB00016269496 PEPMASS=419.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1157333 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(N(Cc2cnccc2)c2cccc(C(=O)O)c2)cc1 INCHI=InChI=1S/C25H26N2O4/c1-30-23-12-11-21(15-24(23)31-22-9-2-3-10-22)27(17-18-6-5-13-26-16-18)20-8-4-7-19(14-20)25(28)29/h4-8,11-16,22H,2-3,9-10,17H2,1H3,(H,28,29) INCHIAUX=PNIUJOQYAGLPHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269496 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269496 SCANS=5614 41.039772 89.867889 65.038544 274.6521 66.046188 476.283142 67.041252 601.916382 69.069542 359.172394 78.034187 69.366066 80.049103 346.471527 92.049347 2958.494385 92.062355 15.891295 92.998093 25.494434 93.004295 39.811211 93.046005 45.503662 93.0569 37758.074219 93.064034 118.616653 93.068428 361.186493 93.337112 21.356472 93.710045 23.342638 93.746819 34.608982 93.810417 27.618067 93.824936 24.050037 94.053062 273.496124 132.041626 43.973751 144.080307 271.932617 151.052246 35.639324 154.055954 53.70396 154.063599 268.10379 156.080353 69.818565 161.119629 438.131531 166.063171 113.117165 170.059677 340.651947 172.076523 140.015289 180.043945 250.47937 182.060074 230.089142 183.088074 79.223251 184.076889 35.563828 188.070663 97.496902 189.073288 60.357185 197.045471 99.830856 198.055664 513.67865 200.070419 122.350548 208.041962 108.339157 212.06929 42.624607 213.079056 407.293671 215.093033 117.944748 216.065659 2285.765137 226.049835 77.480934 227.082825 95.929482 230.079544 54.053738 240.065414 629.645447 244.060776 15755.333984 245.107468 70.816452 245.350281 24.140558 245.704651 11.050706 258.078278 323.262787 258.99765 12.912956 259.083862 19889.054688 259.094604 40.852295 259.10556 83.5914 259.918518 17.467844 260.077362 198.701218 260.101288 33.821991 260.111908 51.335072 260.121735 48.812393 272.093018 336.814545 277.134949 87.023224 278.116913 198.304184 281.141785 218.181 290.107971 93.507614 291.112152 52.189285 305.129425 1018.751099 307.142975 153.184799 308.145477 79.347176 319.107971 142.05481 320.114838 124.075027 327.145874 706.116028 327.156616 70.690437 328.156219 96.54351 333.124084 1263.545288 335.103058 354.419403 342.173187 93.496216 350.125702 531.016235 351.123077 233.581833 351.134094 2119.236816 351.153259 126.066284 373.188477 168.657227 373.193817 37.323322 388.181122 52.10347 401.186951 48.159519 402.187958 62.419376 419.197601 375.705505 END IONS BEGIN IONS TITLE=CCMSLIB00016269497 PEPMASS=385.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3380758 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCCCC1 INCHI=InChI=1S/C17H16ClF3N4O/c18-11-5-4-6-12(9-11)23-16-22-10-13(14(24-16)17(19,20)21)15(26)25-7-2-1-3-8-25/h4-6,9-10H,1-3,7-8H2,(H,22,23,24) INCHIAUX=GNUWMHZBYZTTRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269497 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269497 SCANS=5615 37.008118 63.917828 39.023148 681.393188 41.038555 1686.163696 53.003204 65.735458 55.055851 41.067268 56.012638 54.416008 67.053909 326.311066 69.06955 2728.919189 69.074623 57.173061 70.028404 42.604698 72.024071 57.483356 83.049065 62.102367 84.080795 947.403625 84.086319 100.453712 86.095978 991.848206 97.018974 51.966698 102.01532 51.70116 104.024307 94.712837 110.999702 343.910095 112.075333 1056.451172 112.996284 41.236465 113.080566 80.943176 113.107162 425.024994 113.122459 39.225971 113.768646 45.168087 114.033638 30.717398 120.004959 27.888845 122.020508 81.646263 123.004715 58.234612 124.030479 3768.016113 125.028358 44.794029 126.009727 40.3666 138.01001 304.081146 139.005005 264.892761 145.02063 42.711468 150.01683 355.641083 153.021637 220.457657 160.087082 40.16515 162.008286 79.5821 163.991562 38.2528 165.019409 36.791271 178.00351 66.362206 194.056076 70.784561 202.014587 53.724293 203.000305 45.772999 204.997955 46.033791 205.017838 45.438858 205.093628 58.753296 221.082062 80.008911 225.005249 58.070969 229.025726 66.450882 229.996399 153.461838 230.01387 56.02475 233.091919 58.661064 234.021698 57.409061 237.048965 91.513084 244.059311 43.148106 245.039001 39.657669 248.095108 263.876312 252.009232 81.023071 252.993744 41.013924 257.022552 241.552765 272.018219 140.445175 277.029175 279.400513 282.03067 76.256126 289.027832 283.728088 297.028595 213.453827 297.035614 554.145447 300.014587 7863.302734 302.031647 293.743866 304.030823 28.478384 309.0336 959.431641 311.031738 94.505531 323.053955 100.496964 325.083344 168.139389 365.070709 44.303917 365.082336 291.083282 365.097351 12916.351562 365.115295 96.687714 365.12146 56.182713 365.154022 37.024155 366.04184 17.453388 367.117554 100.309105 367.657867 16.235474 385.070862 50.48724 385.103699 9166.06543 385.122009 101.910667 END IONS BEGIN IONS TITLE=CCMSLIB00016269498 PEPMASS=450.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nicodicosapent [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1 INCHI=InChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33) INCHIAUX=YYQALOWPCKMFDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269498 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269498 SCANS=5616 39.023205 248.209991 41.03912 222.616531 44.049347 325.797638 55.01741 141.250458 55.054443 512.59729 67.05381 1700.677979 69.06958 311.955719 77.038475 1077.926392 78.033798 1253.275269 79.054298 2107.901611 81.068825 1452.870361 84.067322 234.38913 91.054054 3725.276611 93.06926 1895.983765 95.085495 1208.171387 103.053223 229.55101 105.069069 1303.11792 106.028587 8938.045898 106.039612 118.699448 107.022705 68.200371 107.047684 73.034668 107.085487 317.259583 114.090675 127.497101 115.053581 306.585693 117.069221 668.321777 119.084702 1021.751221 123.054787 107.0 123.116867 163.387299 125.095749 99.874771 128.062561 105.653175 129.069794 360.396606 131.084839 1217.934204 133.100128 477.649353 137.09433 86.065514 143.086243 343.025055 145.100296 671.739624 148.087357 467.146301 149.059509 131.009628 149.070572 23797.583984 149.08223 256.307556 159.118179 150.01741 166.097275 2468.998047 171.116058 239.084763 173.132156 178.643555 201.165817 96.256264 327.280304 663.176331 328.265259 214.165695 449.286072 547.628784 END IONS BEGIN IONS TITLE=CCMSLIB00016269499 PEPMASS=409.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BM-131246 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc(-c2ccccc2)o1 INCHI=InChI=1S/C22H20N2O4S/c1-14-18(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-19-20(25)24-22(26)29-19/h2-10,19H,11-13H2,1H3,(H,24,25,26) INCHIAUX=GUTCYOKMCPFRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269499 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269499 SCANS=5617 83.05127 40004.84375 83.710876 40.320576 102.039734 74.575401 107.049774 45218.394531 121.034103 12.956166 121.065262 1596.523926 129.977921 103.895973 165.054779 140.90416 199.918549 66.728821 303.078552 5480.303223 END IONS BEGIN IONS TITLE=CCMSLIB00016269500 PEPMASS=412.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sdzpgu693 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC2(c3cc(Cl)c(Cl)cc3)OC(COc3ccc(Cl)cc3)CN12 INCHI=InChI=1S/C19H16Cl3NO3/c20-13-2-4-14(5-3-13)25-11-15-10-23-18(24)7-8-19(23,26-15)12-1-6-16(21)17(22)9-12/h1-6,9,15H,7-8,10-11H2 INCHIAUX=AUDZPOJILZPYBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269500 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269500 SCANS=5618 55.059723 165.178192 69.072716 86.393669 71.05307 82.716331 71.088646 66.425255 77.041718 237.685547 81.071625 1012.50415 82.030807 107.179214 103.05455 299.513702 105.069901 43.430691 109.10025 62.384403 111.003052 212.02858 111.079941 87.860054 113.015526 207.061203 115.054352 212.215714 123.117493 65.020691 129.010071 161.485214 131.047348 122.154778 139.005692 123.658493 139.030579 345.420197 141.009949 127.355576 141.029129 128.858719 143.007492 72.81839 149.014191 230.717636 158.976242 395.035248 160.974915 52.149288 165.034637 111.08477 167.022903 87.423172 167.030167 110.364944 170.97551 270.529968 178.018921 235.102158 182.975723 67.264114 184.993622 139.740906 200.000931 149.070267 205.025909 37.992382 212.001846 111.690689 212.986862 57.52412 227.998123 1895.201294 229.993088 218.043594 240.014465 46.920769 241.994308 44.504574 242.011734 283.823517 242.020264 71.775589 284.016785 78.48584 286.023376 126.126442 296.03952 344.756866 412.02829 39.721878 414.024048 120.430695 END IONS BEGIN IONS TITLE=CCMSLIB00016269501 PEPMASS=426.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=919482-44-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1n(CC(O)CO)c2ccccc2n1C1CCN(CC2C3CCC(C3)C23CC3)CC1 INCHI=InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2 INCHIAUX=DTAPURRKADLRKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269501 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269501 SCANS=5619 41.047894 355.515411 42.042709 1122.623047 44.057674 2154.112549 55.060093 1881.741821 56.055405 274.869995 57.040024 120.956741 65.042953 350.848328 67.058113 3918.947754 68.052818 353.321503 69.073273 2350.501953 70.068588 1304.224121 77.041283 3006.108643 77.052094 103.472755 78.04911 108.467628 79.056671 5656.356445 79.066154 119.713753 81.07238 1763.401367 82.067024 467.114807 84.082619 1888.582764 91.05587 3622.433594 91.062637 78.586456 91.069572 80.855034 93.071327 9220.529297 93.08358 91.582291 94.969604 11.414921 95.051445 169.994797 95.087128 289.136475 96.081963 11771.453125 96.089256 57.741905 97.080032 14.05604 98.050613 90.197372 98.097664 9311.766602 98.105942 130.364609 105.070976 810.769287 106.213928 22.321632 107.07576 64.84758 107.086708 4049.016113 119.060692 426.844177 119.087402 150.781387 121.10244 273.897247 123.103752 69.248177 124.113136 90.8797 130.066269 248.750015 131.059509 59.216366 135.056061 525.055786 135.102448 80.71489 135.117767 1060.724976 136.111496 82.164513 145.075516 193.132446 147.055176 995.274475 147.117905 34.402386 148.052032 52.945389 149.131104 105.434792 159.092239 372.138123 161.070908 201.081497 164.143143 265.034393 169.068527 61.061295 170.081345 72.857841 171.091949 723.857422 173.070877 547.26593 176.139496 59.732796 185.070663 604.153748 185.106689 80.057465 187.087219 2118.580811 190.159607 267.343628 191.082016 656.000427 199.087585 2241.863281 201.100601 154.413345 213.10466 277.987091 216.174988 665.280029 217.586746 12.618279 218.190414 3615.320557 221.092026 639.216553 225.101318 418.285553 242.12941 70.029594 243.111801 972.41333 247.108582 246.274292 261.123199 15500.057617 261.134491 12.37359 261.139618 101.334839 262.198425 24.699022 263.024963 13.100528 273.122894 32.154652 275.139252 1643.90332 292.165924 516.36322 304.152252 16.013149 304.165222 30652.115234 304.187012 81.787605 304.283661 46.243828 305.181274 152.786194 305.191345 34.731144 305.32074 15.474552 305.503906 33.350231 426.274689 28884.126953 426.299133 211.02774 426.431305 28.464249 427.32016 55.035473 427.490204 32.772606 429.267395 11.028003 END IONS BEGIN IONS TITLE=CCMSLIB00016269502 PEPMASS=516.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ici 147798 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31) INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269502 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269502 SCANS=5620 44.057076 139.170929 56.055 453.127075 58.07011 538.839478 69.037384 164.251968 70.067856 66.257416 72.047348 723.050476 73.079155 86.405525 74.062431 184.768463 84.069885 111.714355 84.082169 178.701385 88.991402 85.713913 100.076454 1326.766968 100.990204 109.568268 108.044144 205.577148 112.076256 1633.266113 116.001602 1517.55896 117.100113 27.396336 117.997963 109.297462 128.752167 31.404919 129.102753 74.263557 143.011948 1938.848633 145.007751 287.756866 146.068237 71.880875 155.081009 193.694839 155.085434 138.038574 157.06459 329.325958 161.022583 884.662781 165.070969 40.641262 170.992355 58.479633 171.006607 26956.765625 171.019562 110.172134 171.024673 90.207855 171.853287 16.287752 172.018417 14.732172 172.134735 17.675453 172.173889 21.64863 172.940643 36.051373 173.003342 3855.716309 173.992599 38.285118 183.080902 436.632141 189.016785 2298.158447 191.014496 270.239868 214.048828 190.848251 218.11731 251.853287 228.052673 143.727615 228.064606 20585.537109 228.083694 65.380119 228.093475 15.605193 229.007858 14.781762 229.099182 27.183603 229.249496 39.810287 230.062241 3814.187012 242.044067 200.712341 244.132797 2335.915771 253.097137 51.505871 255.074539 334.809631 256.060394 1590.210205 258.055359 47.490387 261.159973 3381.848389 271.146271 163.817017 272.128662 51.879326 281.086792 219.899704 281.09375 92.343155 299.090942 241.348053 299.103149 2786.663818 301.099579 806.552673 346.214417 165.031235 357.152649 31.222721 431.155334 25.696171 498.201202 290.677979 516.210266 997.427368 517.220886 240.662384 518.199585 35.849899 END IONS BEGIN IONS TITLE=CCMSLIB00016269503 PEPMASS=538.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ici 147798 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12 INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31) INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269503 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269503 SCANS=5621 250.04631 88.645531 252.124878 46.885632 283.141785 77.972893 295.074158 51.267048 322.091888 44.117298 538.192139 561.427979 539.188904 71.627373 END IONS BEGIN IONS TITLE=CCMSLIB00016269504 PEPMASS=443.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zuclopenthixol acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3 INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269504 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269504 SCANS=5622 43.026241 898.907104 54.039463 92.988342 56.05471 341.160156 58.071049 226.64592 67.044441 73.448814 67.058151 21.986471 68.053169 861.64917 69.060921 167.964447 70.068512 664.590515 72.083824 172.372635 81.060081 124.473686 82.067123 1314.828735 83.062408 82.229317 83.075302 268.94635 84.069893 228.235321 84.082619 607.793823 87.045837 8168.641602 87.05764 83.991241 88.079376 122.405594 94.064499 94.758774 95.07534 121.227539 96.082184 1463.804688 97.061378 29.110867 97.077217 5762.320801 97.090759 399.43634 98.076485 150.435257 98.097992 78.157791 98.128304 18.711412 103.055038 262.824066 108.082283 84.222984 109.077293 403.748016 109.088768 66.081215 110.084969 698.462708 110.097382 467.376038 113.104347 86.853676 115.054871 175.632538 116.070724 256.765167 123.092552 611.944885 128.060959 277.819763 130.087265 114.962791 137.014404 138.432709 137.107269 274.16272 139.122437 831.084534 142.085693 537.448242 143.117554 131.414368 151.120758 113.977333 152.13002 343.015198 162.019333 27.2694 170.105164 3003.85791 170.117767 50.55196 171.115738 76.162827 183.113556 30.097042 184.119888 76.954552 185.127518 335.093475 199.144272 50.749474 202.077454 104.605247 203.08577 326.397064 210.049805 141.643234 211.145126 387.154388 221.042755 1000.340576 231.002838 2235.999268 234.049179 124.218773 235.058273 1067.39978 235.069183 17.885136 236.064514 1332.47876 238.053436 520.905945 240.05188 79.954407 245.019638 380.876953 256.01059 467.483765 271.03418 4439.816406 273.023346 164.359543 273.031281 545.806091 273.049561 1260.248657 274.049744 144.045731 328.09317 129.248077 355.10257 387.87674 356.110596 4336.611328 383.132721 399.439209 383.144501 172.223267 385.13385 190.35379 401.142487 158.980225 443.130646 67.757965 443.155518 4914.896973 443.176117 32.642326 END IONS BEGIN IONS TITLE=CCMSLIB00016269505 PEPMASS=508.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epothilone B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3 INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269505 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269505 SCANS=5623 41.049606 88.608078 43.026524 101.350731 43.062778 188.503662 55.060032 178.846527 67.056595 117.736404 67.0653 18.940542 69.073502 402.233368 71.000961 62.50436 71.052277 582.494812 79.05455 113.734642 81.072311 399.18927 93.071198 92.697128 95.086197 267.675232 97.102135 43.296345 105.071136 124.970428 107.086243 60.647537 108.081871 86.585716 109.064774 78.020302 109.101723 320.520905 111.026329 77.131187 112.021904 156.980652 113.059372 161.372101 121.099838 131.128326 125.04248 195.261963 125.096992 71.648758 131.084595 78.592934 137.09668 174.978714 139.111771 82.724434 147.116013 63.907604 149.131897 87.439217 150.036636 87.536774 152.050644 102.248886 153.091049 82.589333 164.052628 137.616348 165.124191 61.73571 166.068283 769.976929 178.06633 206.280579 180.079865 45.668587 192.084473 94.480042 230.099014 65.9011 302.158691 129.582977 320.168732 817.179565 332.203613 173.471924 360.23822 59.034088 384.233459 80.02179 402.243134 288.331512 420.256012 177.589935 448.250549 49.859566 508.264618 77.436783 END IONS BEGIN IONS TITLE=CCMSLIB00016269506 PEPMASS=559.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cevoglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1 INCHI=InChI=1S/C27H21F3N2O6S/c1-16-22(31-25(38-16)17-6-8-19(9-7-17)27(28,29)30)15-37-20-10-12-21(13-11-20)39(35,36)32-23-5-3-2-4-18(23)14-24(32)26(33)34/h2-13,24H,14-15H2,1H3,(H,33,34) INCHIAUX=KVVODNUBDFULSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269506 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269506 SCANS=5624 43.026062 1140.534424 69.036751 3722.990234 91.055893 434.696716 93.03376 143.299118 105.070305 116.14563 117.056984 262.019409 118.005798 20.098478 118.065414 72181.484375 118.07856 659.773254 118.381004 81.078583 118.38784 54.161346 118.712662 41.397594 133.065491 149.613953 144.044159 428.385071 156.99704 183.409134 162.056213 303.897339 163.062851 12135.240234 163.90744 35.665276 164.147552 10.748035 172.03656 1789.797607 173.020935 246.030945 179.05658 164.720291 190.047821 108.173378 240.062973 15598.802734 240.079529 182.165527 396.049561 69.015717 414.061646 101.616943 END IONS BEGIN IONS TITLE=CCMSLIB00016269507 PEPMASS=581.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cevoglitazar [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1 INCHI=InChI=1S/C27H21F3N2O6S/c1-16-22(31-25(38-16)17-6-8-19(9-7-17)27(28,29)30)15-37-20-10-12-21(13-11-20)39(35,36)32-23-5-3-2-4-18(23)14-24(32)26(33)34/h2-13,24H,14-15H2,1H3,(H,33,34) INCHIAUX=KVVODNUBDFULSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269507 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269507 SCANS=5625 43.02597 109.359009 97.068893 100.828987 123.041809 117.99012 123.078934 16.067141 201.128403 81.624016 END IONS BEGIN IONS TITLE=CCMSLIB00016269508 PEPMASS=408.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pagoclone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1 INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3 INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269508 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269508 SCANS=5626 41.047401 746.221619 43.062611 1873.80481 55.058853 125.561218 69.07402 108.462914 71.089546 1502.020996 79.056969 1101.768555 81.072212 12219.507812 81.083069 115.904388 99.081741 1375.797119 103.055847 437.806976 127.030327 123.441475 130.030594 85.781059 131.049713 1818.831055 163.005768 2046.677734 165.00235 331.923126 180.031311 393.995911 180.039047 127.558121 181.018311 585.952698 294.043182 8733.618164 312.072723 75.243965 410.140717 88.39724 END IONS BEGIN IONS TITLE=CCMSLIB00016269509 PEPMASS=430.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pagoclone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1 INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3 INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269509 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269509 SCANS=5627 43.027 102.962158 81.072311 89.192863 109.101288 135.086945 121.100769 60.663738 123.081558 51.301651 317.032471 684.017578 319.028931 45.51421 430.128235 2324.76001 430.321991 62.201424 431.274658 152.16214 432.119995 254.736206 END IONS BEGIN IONS TITLE=CCMSLIB00016269510 PEPMASS=285.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tropicamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1 INCHI=InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3 INCHIAUX=BGDKAVGWHJFAGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269510 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269510 SCANS=5628 51.032112 227.429459 53.047832 242.373505 56.05735 351.892395 58.07246 1476.734497 65.04512 793.349487 72.048721 90.855156 77.042839 2952.194336 77.77877 21.489149 78.037605 196.752121 79.045494 876.945923 79.05822 2389.843262 80.053246 15738.106445 80.062035 128.141403 81.049629 96.744553 82.06868 475.518005 90.050056 373.806458 91.057152 5662.980469 92.052116 3545.300781 92.073509 82.659515 93.02607 41.727364 93.049049 155.569809 93.060173 27158.259766 93.0728 766.618469 93.774117 14.101616 96.082039 76.853195 102.048958 184.961334 103.056236 15896.595703 103.067841 82.419678 104.063271 123.376366 105.047218 225.52533 105.071388 711.665161 106.067055 446.142761 107.052887 94.749992 107.062042 18588.390625 107.07476 396.997101 107.910156 27.160307 108.044197 166.793228 108.058762 127.886948 108.064774 224.394852 108.08181 667.532959 108.505592 22.861845 109.054924 187.001953 109.076973 167.819626 117.058838 224.066788 117.070633 147.609222 118.042351 495.714508 118.066887 1953.803223 119.061348 589.908264 121.065659 2816.857178 121.07563 138.056564 121.082153 39.145348 131.049515 149.995682 134.049896 175.027557 134.060272 179.93457 134.096466 85.043312 135.092422 10693.470703 135.104126 135.605072 136.087753 133.194046 137.107422 2684.485596 141.070374 114.071236 146.058838 131.792831 146.086456 94.818321 146.096878 183.236099 149.069489 110.395973 161.071335 35.281685 162.092392 260.868073 163.086166 77.331734 163.099548 532.198181 164.093033 261.70752 169.090317 240.089233 175.086487 383.442383 180.080536 51.631508 182.090775 261.801727 182.097198 1065.528564 188.105331 106.416222 194.096359 375.552612 196.111526 781.734436 198.090546 116.290886 210.09343 209.197723 210.114624 154.438797 225.100067 99.163353 226.111237 1014.821045 227.117691 1082.053223 238.108231 242.909119 239.146866 37.292782 239.154953 172.255188 255.149445 12053.798828 255.172852 16.997938 256.119019 363.795135 256.49762 16.247305 267.149109 1232.692505 285.159424 6995.124023 286.17215 103.789581 END IONS BEGIN IONS TITLE=CCMSLIB00016269511 PEPMASS=633.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Casokefamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O INCHI=InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44) INCHIAUX=XDRHVZLDLNGKLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269511 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269511 SCANS=5629 91.057098 60.508202 119.050262 73.726601 120.066032 47.909786 120.08181 6294.790527 136.076309 8646.889648 136.08754 54.147717 136.802322 33.485008 137.073563 193.630203 162.0923 220.714645 181.096405 439.042664 191.106705 71.627968 191.118042 882.057617 207.112 2143.759033 207.126389 46.714088 219.112488 972.838562 233.126862 75.007149 235.108154 2145.335205 235.128357 25.685703 261.124786 215.658691 290.139465 44.376816 290.149933 333.587402 299.140717 88.129997 306.144714 16.128534 309.162201 72.412735 325.148285 64.774086 325.154877 207.019089 327.136536 173.873703 337.154175 211.013153 353.149902 165.338287 382.175568 982.953064 398.172028 104.872574 408.192566 41.782959 409.195892 43.1306 410.201019 14.42221 425.219604 258.192078 453.215698 169.804108 455.220642 26.135675 469.204163 47.644245 472.225342 49.844841 500.217682 64.152771 500.223145 44.45269 545.239807 30.134853 571.255676 124.244362 588.280701 44.68399 616.277222 31.990204 END IONS BEGIN IONS TITLE=CCMSLIB00016269512 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-SFQ6J6N9F3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1 INCHI=InChI=1S/C21H22Cl2N4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23/h6-9,13,15H,3-5,10-11H2,1-2H3 INCHIAUX=SUCZRVASFXLXDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269512 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269512 SCANS=5630 37.020992 38.621155 39.036446 92.317001 53.047832 93.608078 55.062298 3524.42041 91.044357 70.665016 92.052605 128.991928 93.061028 218.991928 105.047401 50.117798 106.053581 99.007538 107.061165 72.365471 119.060318 77.212852 122.083313 61.691368 130.040573 49.176331 133.064224 57.793842 134.071655 77.043327 144.056198 64.474571 145.064529 430.007019 146.064362 27.032757 146.071533 641.809204 147.083145 79.112701 158.070114 109.198776 158.97644 123.229507 159.068161 103.126289 159.079788 72.868141 160.086838 211.149811 161.105225 29.763399 171.135223 26.835743 176.116669 143.21489 201.12262 141.771561 201.128601 28.833254 277.015015 277.060425 279.01355 107.160431 291.032166 223.760788 293.029358 110.944901 295.039917 41.735832 295.072113 36.357941 304.04007 71.746307 305.035431 106.997528 306.03952 12.638282 311.107269 48.691448 317.027557 28.145195 317.036682 1284.578003 319.034149 170.841064 319.051483 876.011902 325.126373 72.836418 330.042511 127.344963 331.044312 88.093712 331.051636 688.177734 332.042084 73.08226 332.058228 975.836731 333.046631 157.967468 334.050598 164.775436 345.065063 361.588135 347.069855 229.360107 347.082794 6978.182129 347.103912 220.53981 349.079376 1318.57605 349.139587 25.139784 359.083069 335.41217 359.091553 84.820007 360.093964 61.480122 360.101135 49.796635 361.077942 54.377647 365.159271 42.758801 371.081573 132.291611 373.098267 952.647949 374.096161 53.493317 375.092773 290.749268 400.94754 43.891125 401.005737 90.204353 401.044342 50.411301 401.068726 28.153877 401.112518 366.947083 401.12973 36427.429688 401.151184 212.950958 402.002747 19.301155 402.159637 70.933662 402.169128 32.765057 402.525574 45.121494 402.626892 41.022411 402.711975 31.362457 402.798889 11.262784 402.808472 24.602037 402.918701 19.313429 403.067291 12.888408 403.094727 65.45047 403.247375 25.205732 403.321869 11.3178 403.914185 22.953623 404.133362 60.327808 405.212982 18.459778 END IONS BEGIN IONS TITLE=CCMSLIB00016269513 PEPMASS=405.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tosufloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1 INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269513 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269513 SCANS=5631 53.0117 644.403992 53.047222 318.084534 68.05545 1264.768555 69.07235 46.413383 98.040688 83.241646 108.025925 159.119827 116.052429 115.638397 123.035378 105.009575 135.035416 294.876587 137.051117 126.495583 150.045517 340.204987 155.060822 217.339478 157.07489 109.701263 162.045517 171.90155 163.065994 87.638611 178.053223 60.899773 182.042816 98.524223 183.080231 104.118408 202.077316 85.82193 203.04895 99.293945 220.037842 90.288742 227.041992 220.92041 246.040039 63.326664 247.046783 281.768768 248.025803 180.138077 272.064941 48.057102 275.043274 1696.383179 277.059479 41.437798 291.074921 83.859581 292.068268 397.613281 297.084534 371.321869 302.052979 168.955521 302.078644 69.798088 304.056183 126.765579 304.069458 3250.607666 304.085968 204.106888 304.093842 79.275551 313.088165 293.91153 315.076416 100.102203 316.069 1627.167358 318.045532 419.53302 324.094238 1575.028198 330.036713 65.248734 330.048859 527.445129 333.096008 2322.1604 333.111633 44.106579 342.085052 717.039124 344.100861 30198.710938 344.125702 101.636513 345.12207 41.184441 345.315979 32.983067 346.328796 21.146513 348.058899 730.889099 358.083191 65.288147 361.127136 476.22464 370.081696 118.254402 371.08606 157.350525 377.085327 371.741882 387.107422 1125.499512 388.087677 652.434448 405.120483 688.390503 END IONS BEGIN IONS TITLE=CCMSLIB00016269515 PEPMASS=335.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Triflubazam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(C(F)(F)F)c2 INCHI=InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3 INCHIAUX=DMNPCIKBNDKNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269515 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269515 SCANS=5633 69.002464 184.690536 77.042458 1019.600342 91.057846 92.962448 104.049057 83.854904 105.035103 1485.300903 118.055054 92.017555 167.040802 88.711136 167.072845 69.595566 187.04866 317.404541 215.04332 211.921082 224.094803 406.445801 293.089661 11820.672852 293.104156 133.952271 294.105316 18.806284 335.100891 100.149055 END IONS BEGIN IONS TITLE=CCMSLIB00016269517 PEPMASS=403.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2010907 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2 INCHI=InChI=1S/C22H30N2O3S/c1-2-4-23-19(25)18-16-3-5-27-12-17(16)28-20(18)24-21(26)22-9-13-6-14(10-22)8-15(7-13)11-22/h13-15H,2-12H2,1H3,(H,23,25)(H,24,26) INCHIAUX=SAWOOBBZRYRBER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269517 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269517 SCANS=5635 41.052094 219.539398 43.029697 137.194885 43.066059 350.94342 57.076317 225.343674 60.087727 4747.204102 67.059891 536.983826 71.090103 166.353317 77.042114 471.052368 79.059227 1966.243408 81.07412 612.684814 91.057259 144.163864 93.072685 2921.61084 107.087097 3032.710693 121.029068 95.304695 133.098709 144.476532 134.922974 138.585495 135.104904 65.335709 135.11763 84228.3125 135.131592 862.1474 135.946503 35.781223 136.214554 12.609388 137.409332 33.132858 149.021851 393.221222 223.089462 139.788345 318.148529 132.626999 344.131348 35907.378906 345.428253 24.656328 346.085358 39.20285 346.110504 106.319778 347.075409 32.648365 347.280273 25.320621 END IONS BEGIN IONS TITLE=CCMSLIB00016269518 PEPMASS=326.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1221973-93-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cn(-c2ncnc(NC3=NCC4(CN5CCC4CC5)O3)c2)cn1 INCHI=InChI=1S/C16H19N7O/c1-4-22-5-2-12(1)16(9-22)8-18-15(24-16)21-13-7-14(20-10-19-13)23-6-3-17-11-23/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,18,19,20,21) INCHIAUX=RLXBHTUZCPORKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269518 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269518 SCANS=5636 69.045433 274.799957 91.052612 67.86013 93.008568 74.917168 94.039345 63.370251 96.081406 124.648392 106.039299 110.311607 111.092857 79.992569 122.097038 103.581429 137.070129 159.179489 161.044647 66.303993 162.077042 198.364059 165.101624 226.941132 187.072784 116.129692 188.05574 1784.70166 188.062576 101.515709 189.053452 72.952072 326.17334 631.385132 END IONS BEGIN IONS TITLE=CCMSLIB00016269519 PEPMASS=459.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZD-4190 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1 INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25) INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269519 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269519 SCANS=5637 91.053581 455.259399 105.043762 101.460167 106.041878 420.852783 116.048424 628.237854 117.03347 145.293777 121.062485 295.567902 129.043396 140.139816 131.061035 131.324005 133.051285 161.913651 134.036911 82.061394 141.044632 213.011032 146.061401 198.061096 148.052246 937.000061 159.05246 101.096985 161.047806 674.850708 174.041031 153.296478 176.07135 990.594849 186.04097 300.850372 201.064697 237.756729 237.072495 76.070297 238.081329 137.457352 240.05304 124.680176 240.095764 154.327911 250.079376 148.324799 255.078842 121.315163 263.067657 150.147552 268.08905 276.050232 276.073792 89.594749 282.069183 147.631989 283.069641 94.609154 283.07724 327.754913 290.091553 141.798859 292.109528 145.903915 296.08316 1548.572876 299.005524 341.692657 301.004639 37.003815 310.097168 150.523026 314.989868 60.946388 315.985077 131.305435 318.003265 320.175232 320.001282 271.172424 326.999969 231.342331 328.998627 84.61763 330.006378 378.291901 332.989532 233.956406 341.989136 443.190369 343.983948 140.198746 347.006775 793.982056 348.021454 90.879646 349.002441 376.356079 354.998657 427.763123 356.005615 725.168396 356.992737 218.353134 359.982849 122.272408 361.995178 1790.517578 362.030426 761.223572 363.007935 80.773598 364.009644 396.124603 364.031158 293.25705 372.013672 127.442719 373.000854 55.56913 373.02655 165.65303 373.99469 1439.132935 374.013672 161.986603 390.02478 1678.402344 390.048431 133.217194 391.00531 53.676525 392.023926 932.680847 459.056091 814.115295 461.055145 671.899719 END IONS BEGIN IONS TITLE=CCMSLIB00016269520 PEPMASS=688.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oleandomycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O INCHI=InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3 INCHIAUX=RZPAKFUAFGMUPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269520 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269520 SCANS=5638 39.023266 219.599167 41.03883 917.81134 43.018482 1425.123779 45.034065 635.739746 46.065266 749.912537 55.017818 196.577255 57.033672 288.626495 57.069878 496.910767 58.065109 350.497375 59.049355 4983.894531 65.040451 80.359291 67.053932 1027.78125 69.033478 8590.916992 69.069786 58.710289 70.064941 341.07254 71.04921 1370.234741 72.080666 10842.00293 72.090935 202.277908 73.052223 152.433029 73.064842 289.287903 83.049095 1531.023071 83.073914 66.664314 84.081177 653.050171 85.064491 1571.229248 86.096649 72.456833 87.044159 12782.298828 88.075813 2291.260742 88.083992 64.289658 88.651756 54.220665 95.048828 4558.114746 95.062561 87.373192 95.08725 103.717789 97.065788 353.930267 98.060394 204.488541 98.096619 14804.341797 98.1063 243.747223 99.079956 442.943848 99.104988 497.443298 100.07518 1941.473755 101.059708 1102.993286 109.064331 327.829468 109.100044 145.464218 113.059364 13389.490234 114.091522 2133.42627 115.075943 261.620392 116.034149 34.126194 116.044464 18.593239 116.070793 24781.005859 116.077232 18.10272 116.10688 8595.136719 116.116638 55.300449 116.210716 30.57575 116.879021 42.676788 123.081055 36.242191 127.075409 2190.304932 127.098633 100.291428 128.106201 428.047577 131.086502 60.370022 133.100403 59.485104 137.095444 197.878632 140.105957 339.687775 145.086044 2144.574951 156.10347 10.710932 156.110687 71.715836 158.070221 64.895828 158.117615 41146.199219 158.126266 114.791992 158.133667 771.169373 158.14592 10.628804 158.481766 39.441563 158.558975 56.860214 158.936172 20.866871 159.027267 25.171783 544.342957 124.20929 544.351807 114.778397 545.347107 75.500465 END IONS BEGIN IONS TITLE=CCMSLIB00016269521 PEPMASS=387.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Medibazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(c2ccccc2)N2CCN(Cc3cc4c(cc3)OCO4)CC2)cc1 INCHI=InChI=1S/C25H26N2O2/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)27-15-13-26(14-16-27)18-20-11-12-23-24(17-20)29-19-28-23/h1-12,17,25H,13-16,18-19H2 INCHIAUX=ORAUEDBBTFLQSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269521 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269521 SCANS=5639 65.039284 43.863129 77.039124 306.957458 78.042259 79.62162 79.05442 215.994965 105.033241 79.567085 128.061554 144.611191 135.044006 3024.096191 141.069778 444.614502 151.05368 705.115417 152.062057 11835.850586 152.074142 21.022781 152.079483 88.662857 153.074432 68.975975 165.061142 98.858231 165.069687 8969.084961 165.081894 45.002701 166.068954 73.323997 166.093964 69.796211 166.663239 84.047737 167.024094 88.598488 167.05777 85.610725 167.072952 73.214325 167.085464 63846.820312 167.101395 659.172241 167.188797 19.504393 167.205795 12.450535 167.461197 26.264566 167.469482 33.603271 167.714539 11.978047 167.856033 33.064716 168.321869 12.71195 168.454468 19.994137 168.542175 26.292002 169.177643 21.599228 219.11377 202.882553 END IONS BEGIN IONS TITLE=CCMSLIB00016269522 PEPMASS=645.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ibodutant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)cc(C(=O)NC1(C(=O)NC(Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC1)s2 INCHI=InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43) INCHIAUX=YQYSVMKCMIUCHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269522 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269522 SCANS=5640 43.018002 85.499352 67.05368 64.270004 69.070755 465.033905 81.070183 459.683868 84.080154 660.4422 95.04966 496.30072 97.065651 72.443588 98.096489 416.217651 99.080315 2466.380615 120.080399 6371.141113 120.089867 72.900002 121.077156 57.461338 121.098045 54.433807 147.023788 26.438511 174.932205 27.633606 175.000961 60.743725 175.021591 66712.0 175.03157 14.521152 175.037125 2141.158203 175.044907 10.5342 175.404724 71.646637 175.743652 12.643001 175.854202 34.856449 176.013153 103.761795 176.019394 21.187681 176.400558 22.584414 177.016983 3402.845947 177.036133 93.298332 177.065033 50.687286 177.83194 20.642841 194.15538 55.126942 196.170044 4715.620605 196.180481 13.991285 196.186462 53.197029 197.180588 69.39296 197.825943 10.999392 213.196304 1422.843994 214.122711 182.807495 223.181381 144.753448 231.150253 50.288277 258.095245 5318.619629 258.11438 126.256294 258.123169 19.013632 260.082306 18.386044 286.089355 2400.864258 360.264587 3589.85498 361.256409 21.482765 362.254395 20.632952 370.249084 90.538788 433.156281 25.667706 627.306885 27.110508 627.32843 23.514948 627.337524 52.550201 628.342346 129.754547 629.342712 43.581467 643.328064 40.182491 644.332947 53.772659 645.327087 80.624931 645.348083 5652.399414 645.368225 39.363636 645.37616 151.567245 645.404846 18.529474 647.345398 130.000931 648.441833 16.845503 END IONS BEGIN IONS TITLE=CCMSLIB00016269523 PEPMASS=292.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Befunolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1 INCHI=InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3 INCHIAUX=ZPQPDBIHYCBNIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269523 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269523 SCANS=5641 39.023304 263.1633 41.038845 1440.181396 41.045811 105.639038 42.010647 136.104858 43.018059 12516.19043 43.022831 209.292603 43.054699 831.34613 56.049698 19365.373047 56.057564 136.360962 58.065319 4052.955811 60.081161 91.454842 72.080887 4762.682129 72.086197 280.788879 74.060051 3940.334717 77.038261 948.783264 79.055046 160.157288 84.080986 1595.878296 86.095039 286.507263 91.054024 2584.663818 98.096001 2465.640625 100.112389 1134.81665 103.054115 2067.075439 105.033234 163.912155 105.06929 851.762268 107.049881 467.931549 115.054047 811.577759 116.106613 1193.29126 117.033325 569.410889 117.070145 889.203369 119.049232 1792.843506 131.048737 1313.631348 131.085632 215.027985 133.065399 431.077942 143.048599 222.240173 144.02034 247.283264 145.065125 842.088623 146.034332 137.573151 147.0448 1738.488525 147.080078 65.57563 158.071152 99.947571 159.042908 410.673065 159.080795 611.279236 161.059708 2021.615967 171.046005 129.53418 173.059143 645.053528 175.037094 170.975571 175.073853 209.476807 176.046127 455.009338 177.054184 9591.833984 187.051498 328.27063 187.074371 716.120789 189.054779 5046.724121 203.070663 11439.214844 203.083786 144.989014 207.065796 57.253635 215.069946 8246.268555 232.096725 1697.388428 250.107285 4767.290527 274.144012 1432.180786 292.155304 4010.460205 END IONS BEGIN IONS TITLE=CCMSLIB00016269524 PEPMASS=297.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emakalim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(n2ccccc2=O)C1O INCHI=InChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3 INCHIAUX=MMSFHQSHXRMPLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269524 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269524 SCANS=5642 43.017868 669.450806 59.049355 1333.294434 59.056049 67.30278 77.038422 179.440964 78.033821 1766.588135 96.044212 6060.099121 104.049438 214.454453 105.068993 207.192596 132.043961 827.054077 144.043762 479.60965 160.075928 3535.283447 161.072815 84.877983 END IONS BEGIN IONS TITLE=CCMSLIB00016269526 PEPMASS=375.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=methylprednisolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3 INCHIAUX=VHRSUDSXCMQTMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269526 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269526 SCANS=5644 43.017658 333.968262 43.054516 311.680481 53.037689 38.053883 55.018349 387.275879 55.054409 220.377487 57.033947 349.246582 57.583977 61.508717 65.038025 43.502934 67.054924 552.82843 69.033417 224.455597 69.070084 313.798767 71.04863 326.552124 77.038925 772.73114 79.054176 1136.9375 81.033592 112.389297 81.070053 936.152649 83.050377 192.43338 83.085152 62.361286 85.027588 68.678146 91.054146 2558.134277 93.06955 1515.668213 93.084045 86.645813 95.048134 75.871452 95.084877 406.298096 103.053131 110.734039 105.070076 2478.177979 105.075912 82.713478 107.049095 161.095551 107.085037 1846.928589 109.066444 197.618546 109.101364 280.14267 111.044121 105.149574 111.079903 65.835686 115.054504 1023.105103 117.070221 1490.518677 119.084923 1561.567383 119.094635 107.280128 120.056221 105.857796 121.064896 3192.364258 121.082741 47.522736 123.080032 223.060165 125.095856 86.79982 127.055779 86.235603 128.061554 400.402771 130.078201 457.739807 131.049377 128.510468 131.085556 1171.551636 132.056656 226.706924 133.101059 745.898193 135.080429 4320.19873 135.089966 81.476555 135.117355 72.340981 137.060379 221.064392 137.096939 208.67099 141.068024 280.142944 142.076935 385.563751 143.077988 19.728889 144.063766 98.309464 145.063202 954.505188 145.100418 632.742371 147.078964 725.063538 147.116272 97.409538 149.096237 303.065063 151.074005 111.794762 153.072067 107.314117 153.091934 86.070694 155.085922 137.04187 157.101852 426.500946 158.072083 712.278931 159.079514 1457.761597 159.116486 162.720123 161.095901 4047.189453 161.131516 151.385757 162.103607 160.728287 165.068069 124.437851 165.092575 173.942749 169.102417 73.219109 170.071899 208.749603 171.081375 530.583679 171.118469 231.072464 173.095581 661.569031 173.132263 260.079651 175.111526 609.977783 177.090622 132.321945 179.085815 73.56572 181.06691 51.25737 181.104218 181.526367 183.077637 153.53595 185.096634 2619.621582 185.131165 62.066971 187.111771 2158.789551 187.115234 13.108167 189.092148 459.555573 189.130798 63.983131 193.103561 195.763077 195.072678 53.982422 196.086624 161.004257 197.096451 489.931763 199.111679 516.174805 201.130142 206.29277 207.118317 159.880829 208.088593 81.530159 209.095398 415.033875 209.13208 95.142052 211.111664 1761.076172 213.1241 353.764191 213.129898 272.348297 219.117355 241.932755 222.106888 152.148392 223.110214 534.953064 225.128433 818.896973 230.105148 98.681976 231.136887 349.325104 233.094406 111.168976 233.131729 54.347744 235.111725 526.235046 235.146652 54.494812 237.12735 1088.960571 246.102982 78.532372 247.112411 111.933212 249.127319 272.34433 251.144196 797.110779 253.158371 1829.94873 261.127747 248.710114 263.143738 235.353592 264.118011 63.434597 265.158997 613.783936 265.169952 85.517204 267.133728 98.447571 267.174286 207.918777 269.154449 120.530128 273.127747 133.29631 275.141785 169.064102 277.15863 341.090393 279.136536 115.091797 279.173309 408.383209 280.182068 1028.467773 281.194977 255.155701 283.167358 76.791298 288.152527 41.458946 290.165253 109.573807 293.190338 385.857574 295.16922 77.015518 297.151489 163.309814 303.174164 254.481888 308.179016 52.016464 309.186829 278.850494 321.187042 239.00795 357.211639 101.914017 END IONS BEGIN IONS TITLE=CCMSLIB00016269528 PEPMASS=275.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUZINAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)N1CC(Oc2cccc(C(F)(F)F)c2)C1 INCHI=InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18) INCHIAUX=YULWJRNIKFFGNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269528 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269528 SCANS=5646 20.029184 26.464525 44.049637 362.168213 51.003677 70.475365 54.033867 715.799866 56.013309 667.918762 56.049759 3679.4729 56.059151 28.19865 58.029003 2241.868408 68.983894 21.967653 68.994896 261.769318 77.038757 516.743958 80.030846 169.536011 82.028511 1195.609863 83.041023 21.515545 91.058243 41.522968 95.029152 118.440788 97.043823 232.677124 101.020195 107.750313 102.046967 115.29995 103.055397 203.541718 106.040695 95.220581 109.044456 189.338959 109.051682 61.128185 115.03492 65.662018 115.056297 53.509209 117.05645 16.085831 121.0457 75.62059 123.060143 44.662186 125.022301 55.169052 125.039948 175.619537 127.035316 6419.036621 127.048553 97.668747 130.065567 52.889019 131.049088 195.873962 132.043503 20.369715 133.014191 24.484947 133.044998 3425.220215 133.051651 28.116749 133.06514 47.343925 141.051727 41.43322 143.031006 115.135689 145.026215 1066.848145 147.041824 151.490204 148.056931 54.778904 149.039108 66.692215 151.041 23.90407 151.054413 29.383705 153.051483 1520.595459 155.03038 381.937988 155.042145 51.61414 158.060165 52.517433 161.038101 41.018547 161.044128 42.579716 163.036789 88.676735 163.055084 40.975002 169.047058 352.625885 171.040833 17.365576 173.058014 376.245972 174.997253 12.059046 175.02504 38.784599 175.036896 6572.719727 175.048584 32.008156 176.050797 46.113007 178.064835 154.782669 178.069046 34.723743 181.045288 1170.541626 191.042938 22.67351 198.065582 43.321507 199.032532 26.333344 199.038406 184.468033 201.051361 404.958466 201.057983 54.307316 215.081451 22.61557 218.079529 93.467651 224.051941 529.96228 275.095886 37.608543 275.102051 93.477737 END IONS BEGIN IONS TITLE=CCMSLIB00016269529 PEPMASS=485.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gallopamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1 INCHI=InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3 INCHIAUX=XQLWNAFCTODIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269529 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269529 SCANS=5647 44.049789 85.789642 45.033321 93.399193 57.033501 42.4557 58.065159 918.045654 70.065483 72.277 77.038422 372.539673 79.054146 1259.392212 79.059517 59.411446 80.04834 75.235901 84.080536 401.043579 90.046234 78.682945 91.053925 644.719116 93.069275 71.427315 94.041702 68.971092 94.067413 123.243591 95.084717 153.170471 96.082397 139.987473 103.053841 1181.578003 105.069748 3504.04248 105.07589 111.700264 105.084747 98.815224 106.079468 80.766426 107.049225 923.145081 107.085129 129.017532 108.080627 67.121742 109.064102 141.164734 110.061546 24.903503 115.052567 100.215881 117.070328 87.202698 118.041039 801.737427 120.056564 979.048096 122.073212 359.282349 122.09565 289.60675 123.043121 63.317215 131.045547 39.461433 132.055771 121.145546 133.064697 2194.025146 133.078522 88.328186 134.064621 58.823257 134.072144 2357.915771 134.962189 27.815096 135.044373 1432.829102 137.095551 76.184937 138.066391 105.234642 139.077347 105.147575 149.059464 173.110031 150.067444 8994.980469 151.077789 38.545132 152.082321 331.065369 153.055008 177.250488 164.080765 78.733185 165.091003 31787.132812 165.105576 237.07782 165.112564 12.312999 165.584702 14.93294 165.74144 17.820606 165.80896 12.312999 165.855835 23.03334 166.061966 240.21167 166.219482 28.769991 167.022827 11.438292 167.068832 901.616211 175.076584 49.922428 176.085175 152.677399 181.085098 914.036133 190.102692 20.741596 193.086716 95.519897 195.101532 229.199905 205.087326 79.183334 207.102722 310.972626 216.099625 178.94429 247.120117 107.442825 248.127869 234.373901 259.159058 48.553684 263.164062 151.882355 275.146759 101.937439 275.153564 434.850281 290.174835 3558.958496 294.209625 101.282043 333.21759 6119.574219 333.230347 120.753922 427.223541 75.265282 485.301453 3880.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016269530 PEPMASS=435.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7416044 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1CCC(c2ccc(N(C)C)cc2)C(COc2ccc(C(F)(F)F)cc2)C1 INCHI=InChI=1S/C25H33F3N2O/c1-4-5-15-30-16-14-24(19-6-10-22(11-7-19)29(2)3)20(17-30)18-31-23-12-8-21(9-13-23)25(26,27)28/h6-13,20,24H,4-5,14-18H2,1-3H3 INCHIAUX=FRYUKTHFAUUZRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269530 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269530 SCANS=5648 39.022671 61.085018 41.038403 65.898239 42.033577 152.564102 44.050327 392.820984 44.056374 67.430557 57.057228 92.582008 57.07069 84.754555 58.065296 2426.478027 58.071095 86.385834 65.038811 180.069107 67.05455 865.862488 68.049606 139.056763 70.065735 131.581253 77.039108 50.357391 79.053772 62.237766 80.049271 49.555393 81.069275 271.84198 82.065712 471.862885 84.081245 277.75116 86.096077 45.71027 94.065506 48.513756 96.08036 520.624268 98.096336 94.754448 100.111954 2919.131104 100.117966 123.324554 100.127876 69.864334 108.080284 193.39209 110.096069 3483.210205 110.112633 39.022869 112.111656 163.971985 120.080315 45.517658 122.095619 288.346039 124.111015 466.572876 125.123779 51.43063 126.128654 115.38884 133.044785 84.722778 134.097153 40.532272 136.111176 208.009918 143.031693 76.616142 145.027313 46.994343 147.040771 94.000832 148.111725 47.349167 150.12883 59.984406 151.1362 279.923065 152.143524 478.849243 160.108841 27.173607 163.036209 61.324245 173.032867 41.665382 175.036575 629.129272 260.125305 63.36739 272.124512 424.955566 294.16449 53.416328 312.157104 1337.224243 312.172302 49.968784 314.159576 33.069126 314.172119 4850.765625 435.248566 58.851753 435.262054 2350.631348 END IONS BEGIN IONS TITLE=CCMSLIB00016269532 PEPMASS=530.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epothilone B [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1 INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3 INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269532 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269532 SCANS=5650 164.051849 43.951233 211.096802 49.198372 277.176147 38.403023 320.160309 62.689137 342.141144 94.587006 342.150543 282.364288 424.226501 27.654081 442.239227 251.291931 530.250671 39.235622 END IONS BEGIN IONS TITLE=CCMSLIB00016269533 PEPMASS=279.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tolycaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC INCHI=InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18) INCHIAUX=UDKICLZCJWQTLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269533 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269533 SCANS=5651 56.046844 311.82077 58.038723 96.0 58.062843 12734.952148 85.996567 63.194355 86.04538 52.164314 86.083237 46.313305 86.095451 67888.890625 86.106827 487.747162 86.138626 44.925201 86.365128 124.04496 86.371277 30.686693 86.701591 46.612095 86.793625 10.985081 86.898293 17.925404 87.074158 48.323387 87.645119 35.193951 END IONS BEGIN IONS TITLE=CCMSLIB00016269534 PEPMASS=285.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexetozoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C INCHI=InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3 INCHIAUX=ZCKKHYXUQFTBIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269534 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269534 SCANS=5652 43.014603 118.044014 44.976086 2817.081299 44.981644 129.706863 44.991985 58.9203 46.991879 1501.063965 52.999786 261.884949 54.030891 205.973206 55.015522 61.683369 55.039177 1532.04248 55.051968 38.607765 56.052834 51.929028 57.984985 102.973778 58.026272 718.034851 58.992737 640.016479 65.004478 38.019161 66.032356 299.785797 68.995377 91.062683 69.068878 101.450516 71.011185 182.513519 72.972023 53.575432 74.004349 99.418045 74.988541 4315.04248 75.025391 102.327858 75.649536 25.997177 81.999306 29.079515 82.027634 8294.855469 82.036285 96.864479 82.063919 163.574219 83.02446 117.167023 84.079491 3483.986084 84.087547 57.633301 84.090645 57.162525 84.973206 363.745239 86.095207 1356.259644 86.988815 160.235992 88.02224 81.98085 94.065094 54.541267 94.07637 53.244019 98.005157 179.967941 99.012894 97.797356 99.030357 774.921875 100.021278 341.979218 100.038841 4110.554199 102.967766 58.110275 102.984222 6142.612793 102.995491 116.952652 103.020859 755.179016 103.984886 72.77903 110.023048 1316.81543 112.038773 75.910652 116.015068 36.323586 126.000465 461.98819 127.062042 63.130722 128.016068 646.186157 128.070404 2135.322998 128.082779 34.8172 130.066544 279.624054 130.979675 2374.741455 131.015823 3096.217285 132.023026 114.69175 138.092026 781.792908 144.011322 412.502808 148.989471 68.851028 153.99646 1126.096436 158.062561 186.543991 159.007416 15.956534 159.011505 1976.730225 172.005386 429.798492 172.042374 413.708588 184.132584 220.921768 200.037659 8970.355469 201.03511 30.76288 204.076584 10.496999 285.123993 66.310585 285.128479 41.144436 END IONS BEGIN IONS TITLE=CCMSLIB00016269535 PEPMASS=399.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Finafloxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1c2c(cc(F)c1N1CC3NCCOC3C1)c(=O)c(C(=O)O)cn2C1CC1 INCHI=InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28) INCHIAUX=FYMHQCNFKNMJAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269535 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269535 SCANS=5653 39.019321 168.807083 41.034008 146.351379 42.030308 514.089478 44.046192 2182.900146 45.029922 373.365906 54.030602 100.851562 55.051567 786.086182 56.047005 3039.567871 56.052204 138.813232 58.062809 127.478256 65.036476 140.839798 67.039574 586.354309 67.052872 458.952576 68.047531 701.006653 69.042778 77.06926 70.06321 489.795746 72.042374 478.572174 72.079201 1029.796387 77.037811 89.730591 78.032265 332.436401 80.04776 484.259949 82.063957 3212.046143 83.059799 77.924324 84.045624 78.723831 84.079971 136.690308 86.057861 251.579285 93.057709 110.423538 94.064308 2574.739502 94.073555 72.960876 96.079834 99.850777 98.059135 992.797363 100.074699 4231.757324 102.091431 251.606186 112.075256 2451.723877 128.091675 102.148064 146.041504 69.90918 158.037781 105.025047 172.056427 124.672386 174.043274 92.863762 179.058929 78.797058 181.060379 116.502228 184.056076 56.510773 186.047684 71.133545 188.047928 146.403732 188.062241 138.237442 191.062943 55.661808 197.051041 79.048454 201.045029 59.163864 201.066696 267.773773 203.049271 60.388214 204.057297 461.581879 205.074142 133.377899 210.060883 94.14579 211.066422 195.786789 213.044693 72.394081 214.053833 91.596046 215.062469 813.238892 217.064301 482.570618 222.07016 71.383957 224.072327 105.234116 225.072388 57.13702 225.080841 156.982742 227.059189 189.556076 229.064529 573.691101 229.076385 351.348724 231.082336 126.830658 231.093323 68.273087 236.083237 178.473587 238.051147 135.259552 239.062195 383.97644 239.095566 68.073723 240.056366 1473.346069 240.06749 151.944962 241.078445 485.859741 243.093384 259.916779 244.088699 707.533691 247.088196 58.396473 248.077072 122.648628 249.080643 509.944092 250.097595 79.076744 251.062042 65.43486 251.075912 77.638298 252.07106 370.160065 253.057587 87.621117 253.07695 1751.997437 254.083511 153.093628 254.090683 75.776939 255.070206 195.095764 255.077469 196.686035 255.094406 270.209778 256.051605 103.537575 256.088196 3101.555908 256.104095 84.448677 257.069458 164.997208 260.078217 64.554169 263.094238 104.487823 265.065643 294.656006 265.078278 175.201797 266.072479 949.885071 266.083557 122.774361 267.053589 76.781799 267.091827 886.080505 270.06897 214.980896 270.089539 74.22715 270.103577 4452.000488 271.089508 72.359573 274.098785 494.485474 276.068329 805.217163 277.077209 6889.318359 278.082977 476.178619 279.090759 101.421898 282.067322 490.631012 282.10379 306.037384 283.096802 195.942764 284.082367 152.088181 284.119751 318.543549 291.121307 122.343758 292.096222 100.953926 294.091888 106.873459 294.104156 1539.539551 295.094543 258.77243 296.103546 77.912209 296.11908 1172.005615 299.092773 86.49675 300.077881 104.72184 308.118256 265.067291 309.111847 92.706596 310.12262 1665.625122 312.115356 255.229324 314.092712 696.094116 314.10434 87.934029 314.120758 160.671066 320.088593 225.371002 321.067047 100.707512 327.12674 88.427071 333.104126 80.596336 335.150238 122.011887 337.105469 90.112061 337.145233 59.943386 338.094116 339.233276 340.094421 111.070885 354.112732 282.648621 355.154572 1403.568848 361.128021 96.239487 381.135834 387.503235 399.146118 1427.932251 END IONS BEGIN IONS TITLE=CCMSLIB00016269536 PEPMASS=480.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lanopepden [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOCC3C2)n1 INCHI=InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26) INCHIAUX=SWHNZGMQMGFQGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269536 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269536 SCANS=5654 39.018993 219.133835 41.034592 185.367081 42.030384 273.623474 46.0257 398.866333 55.039349 166.787216 55.052078 931.416138 56.04718 604.261902 59.058483 187.154404 67.052528 2781.636719 68.048103 263.627777 69.032265 888.628296 69.068512 160.022964 70.026199 269.766479 70.063507 1433.182373 71.0476 786.520813 74.022263 488.139648 77.03669 425.087311 79.052872 3287.214844 80.047844 284.672882 81.068764 1271.97229 82.064201 408.110535 84.043594 241.418198 84.079308 268.444702 85.063629 109.22644 85.075058 136.522659 86.059357 206.652176 88.074829 685.148193 91.053207 2837.314941 93.044228 153.112061 93.068878 2020.837402 94.064461 265.811127 95.04818 460.059814 95.084259 700.475952 96.081062 510.565491 97.100098 261.517975 98.059372 1221.333496 98.070557 257.541199 100.041946 204.682953 100.074791 676.291992 107.085205 2125.685059 109.064209 305.077209 109.076035 136.414124 109.100624 2455.258789 111.06707 1466.087891 111.090027 135.475388 112.075203 4094.355469 113.050629 259.381348 119.085274 3211.197021 123.067139 208.001755 123.079628 137.945999 124.07476 439.405243 125.095848 293.744781 126.045471 246.143936 126.09127 2531.536621 127.054031 639.709717 127.086349 2658.843018 136.087158 477.360535 137.080063 191.842133 137.096252 2993.322754 140.061035 287.996674 141.069794 993.624878 141.101471 259.922852 142.06459 383.411682 143.117935 255.51709 147.067139 144.063004 148.082565 179.383881 149.082275 1241.421021 150.097809 125.677864 152.106323 341.737488 153.071442 165.06604 154.065506 650.416687 154.077271 357.007141 155.072174 4378.211914 155.088181 145.80954 156.070633 168.179535 157.089157 202.64267 161.082886 402.423676 162.089493 1038.17981 163.085632 162.272598 163.099335 764.260193 164.105789 1193.451172 167.073227 1482.349487 169.088165 1595.984131 174.0905 132.047867 176.092209 258.429932 176.106461 229.165512 177.079086 122.315445 179.073425 137.865799 181.088394 306.627625 183.092239 295.931885 183.105209 175.546371 184.098709 3099.873535 188.107605 132.412567 189.089874 190.961975 189.099136 511.706604 189.114212 149.274307 190.109177 570.583862 191.093292 329.489624 195.104477 229.410645 198.114014 147.48938 202.109451 721.615906 205.109192 297.499664 207.105133 137.573837 207.123108 245.774872 209.105347 533.497131 209.112152 128.616425 210.078979 181.457443 216.124496 389.470123 217.132233 3849.887695 218.100769 110.65609 222.114548 448.252136 223.122955 9706.439453 235.159103 132.983658 236.130173 609.7901 237.139771 373.934631 246.13446 434.012726 247.142899 1776.634766 252.125351 1200.658447 253.144867 154.113068 263.161346 1611.837646 266.135834 139.606522 266.14386 201.489395 267.137329 201.864166 267.148987 6888.10791 281.152649 776.467224 283.167206 19194.820312 283.187347 166.297852 293.152252 226.53772 295.170013 259.100159 296.151825 103.785606 306.172424 166.411621 309.146973 1323.028564 311.16217 1690.82605 320.186005 254.406296 322.170746 148.878448 323.202545 498.470154 336.183594 158.853836 353.209045 168.476318 374.235687 614.104126 381.204773 913.120483 401.24527 98.764641 404.244354 242.578903 405.246338 316.756073 407.258026 184.187042 417.241333 471.061462 419.256287 3375.861328 434.266327 174.842636 452.278198 1651.262207 462.262207 934.042297 480.27301 11117.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016269537 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=156743-65-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1 INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3 INCHIAUX=RPYWXZCFYPVCNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269537 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269537 SCANS=5655 42.030285 254.9711 55.015785 375.792511 65.036736 357.315765 68.995041 304.064941 77.037109 297.459991 78.032837 496.476379 78.046013 148.01416 79.051819 373.460419 80.04821 810.391846 89.037796 126.184792 89.041885 123.978897 91.053513 1206.15271 92.048309 824.727356 93.069702 177.327667 94.063995 144.128082 103.053123 332.359467 105.044189 3060.85498 105.068909 176.804733 107.084549 190.797256 109.063324 210.566605 115.053482 384.047241 116.049355 1308.751221 116.062073 153.070786 117.069931 411.28186 119.048981 239.156952 121.064682 1788.747681 128.048981 125.268547 128.061096 200.711029 129.055954 282.451385 130.065552 1659.167969 131.048401 175.471695 131.060516 656.934998 131.073883 166.444901 131.085419 133.27832 132.080643 132.069656 133.026062 154.541092 134.060806 186.140762 137.059738 564.627441 141.070175 155.468796 142.052826 410.811798 142.064651 662.669556 143.060471 3271.025879 143.072266 485.850342 144.056793 351.328278 144.080597 1915.850586 145.075516 3860.135986 146.097504 177.676636 147.0923 242.773514 148.053436 144.755737 151.075012 712.935242 154.064667 1767.570679 154.075485 137.166183 155.059982 390.980804 155.073135 192.691513 156.06781 2840.330078 156.082016 128.325165 157.086411 179.812347 158.083344 540.619873 159.091217 126.804382 161.059662 443.989014 167.072083 339.424652 168.06778 211.253601 169.076508 2879.110352 171.091675 35573.230469 171.1073 240.995941 172.082214 138.614105 173.059418 274.291809 173.107925 1111.547607 174.067703 395.918518 175.075317 133.185852 177.090805 148.858276 180.078629 358.174408 181.075333 373.784393 184.076614 167.091812 185.082138 147.91333 189.090179 397.311249 192.082535 135.73848 194.082748 177.487961 194.096207 138.638504 195.091782 1100.526367 196.074402 284.168488 200.071365 137.25322 201.078659 354.708588 206.083221 153.151627 206.095352 176.393524 207.089951 190.598221 208.075394 183.243851 208.099976 406.803284 211.122833 473.127625 212.072479 248.436737 216.102097 2822.698242 219.065475 142.548706 220.076309 248.0811 221.110382 187.80954 222.057953 194.121552 222.091293 272.049164 223.086853 611.246277 223.093613 246.7836 223.12355 391.52478 224.069321 271.630829 226.087418 206.445587 227.092514 208.073853 233.083267 219.265945 233.107224 190.254822 234.089981 447.865875 235.088821 505.992157 235.099167 157.595261 235.123352 784.314087 236.069702 319.207855 236.098587 124.626823 237.102081 495.596741 238.086853 426.755035 239.092636 485.418457 245.107986 125.780701 247.12352 124.178947 249.08017 326.624329 249.103027 2229.438232 250.07756 251.559586 250.086029 699.876099 250.110321 1296.346558 251.081726 1793.862061 251.094498 581.579529 251.117828 2326.400146 253.096909 464.573578 253.108643 892.987061 254.117386 1086.855347 261.102051 218.483215 263.11792 2834.831787 264.10144 335.132202 265.097839 2096.560059 265.112915 517.621399 265.134674 226.630081 266.10495 5333.581543 266.117218 1485.990112 267.122314 405.040588 276.101654 172.002594 277.109314 348.677765 277.133148 3995.155029 278.117889 1091.124146 279.112946 2484.047363 280.133514 1192.484497 281.128693 8146.139648 282.14624 128.252197 293.128815 7831.092285 294.135651 9639.4375 294.15509 131.795929 295.148682 149.975433 307.143463 179.234146 308.176117 296.354034 309.159607 31018.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016269538 PEPMASS=473.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pacritinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1 INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31) INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269538 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269538 SCANS=5656 39.019276 117.69503 41.022846 234.703842 42.041565 41.126183 44.046387 47.688419 48.362228 37.679153 54.031368 456.461548 54.045006 53.434006 55.051487 388.339386 56.047005 1500.637085 56.052658 59.449554 68.047646 1551.009033 69.055664 4939.164551 69.068138 372.564575 70.063614 765.246216 70.067726 15.363997 70.076813 124.087608 79.052269 49.479156 80.04837 46.754692 81.056953 73.566147 82.063721 3592.251953 84.079376 1886.029053 84.089363 33.526436 94.066284 81.837494 96.080055 8760.926758 96.086563 187.696747 96.093117 70.66938 97.05838 39.895233 97.076859 78.446495 97.095955 186.494553 98.090202 77.126495 98.095711 6277.572754 98.102211 53.430439 98.110176 39.387058 105.069107 200.805008 117.068466 53.958485 118.066551 52.767281 121.065514 37.031857 129.069244 52.993088 133.062363 74.213776 133.088242 44.873379 148.076263 43.750118 174.125076 48.953636 184.086166 150.463882 196.087555 43.454052 202.119827 126.344398 202.126495 57.511185 217.130814 101.699097 254.129044 11.664902 260.120514 33.908283 268.142944 30.761026 270.159454 29.809036 272.136353 62.777584 274.135498 111.061768 288.114716 247.082748 288.150787 135.413162 290.12027 123.268089 290.127502 119.401283 290.132843 100.620308 292.143341 22.294569 301.122925 43.366081 304.143402 66.397408 314.129578 73.798203 316.143707 2020.590454 316.160583 18.269037 317.124786 10.430313 317.137085 41.213554 318.146484 21.482103 318.1745 46.895985 320.139771 18.165762 332.130219 51.984886 332.14035 421.145752 333.138519 35.829975 334.142609 42.570732 334.155304 250.805817 334.165558 25.518944 335.148621 28.835825 335.181763 60.114429 342.158478 20.517536 343.162964 38.453281 353.197968 73.571648 356.176483 276.268677 357.171143 37.847893 358.15451 16.699085 360.173798 22.586666 368.172455 33.046482 376.164764 192.002869 383.183716 163.280899 385.201721 672.6026 386.183014 105.548859 386.190887 131.003159 389.17215 76.289116 401.198364 694.004456 403.213226 124.961143 404.196228 1144.882935 404.218323 169.369965 404.288391 20.985353 405.201843 40.942768 430.211853 41.155243 455.239685 95.578796 455.249023 61.872089 471.236359 127.294243 473.196869 19.879068 473.254486 11781.568359 473.274353 77.773087 473.382812 17.170551 474.631989 16.531525 474.84848 12.182774 END IONS BEGIN IONS TITLE=CCMSLIB00016269540 PEPMASS=323.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CMI-977 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)N(O)CCC#CC1CCC(COc2ccc(F)cc2)O1 INCHI=InChI=1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20) INCHIAUX=YANONWCPCKIWEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269540 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269540 SCANS=5658 41.034687 92.10318 42.0298 25.202641 43.014523 47.662243 44.009682 68.870331 46.025169 721.164551 51.020382 75.178192 53.036133 197.612289 55.014988 429.183411 55.052589 157.906265 57.031734 80.502335 65.03611 297.655243 67.052429 430.934631 68.047165 107.258026 69.031837 137.614471 69.067574 121.781021 70.027496 405.537964 70.062744 31.211252 77.037323 1385.936768 79.053261 1630.315918 80.04924 368.674255 81.032089 189.742569 81.06884 265.132446 82.063759 268.308777 83.027046 195.186646 84.043732 135.996201 86.059601 148.567535 91.053528 1147.301392 93.055847 223.183975 93.070152 187.399704 95.028572 863.749268 95.047859 36.680645 96.080757 245.578293 97.044067 947.684448 98.02478 33.683224 101.037086 170.871872 103.053673 1505.94397 105.031769 62.614582 105.055817 86.5979 105.068672 210.094849 106.064987 517.281006 107.049271 256.096283 108.079933 686.917053 109.044365 1121.278931 110.059418 229.700043 110.095818 237.189774 111.023674 262.77005 113.039719 603.974609 115.053841 676.27179 117.060143 47.233223 117.070068 276.539551 118.063377 142.504013 120.080582 203.011795 121.065712 74.9739 122.094139 91.277405 123.036072 170.794739 123.059822 649.268555 124.074928 65.201721 125.039124 471.527161 132.079773 163.341766 133.044128 492.354675 134.096344 309.648132 137.03894 352.089203 141.033447 30.632263 148.055161 39.443062 149.039902 132.100189 150.089111 75.943359 151.055664 962.435913 152.106354 299.344513 162.044724 62.388935 175.057358 111.893448 262.123932 96.304062 263.133423 22.108963 END IONS BEGIN IONS TITLE=CCMSLIB00016269541 PEPMASS=309.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alprazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12 INCHI=InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 INCHIAUX=VREFGVBLTWBCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269541 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269541 SCANS=5659 42.030018 193.222275 51.01926 61.466164 55.027203 53.404228 57.042191 97.920326 66.031822 209.465302 75.020706 53.073845 77.037239 1093.837891 77.044975 38.643166 90.044357 85.914017 93.033913 28.28697 95.048332 36.791206 96.055199 17.512232 101.036537 121.08696 102.032104 201.902069 102.044685 166.412369 104.048882 961.40686 105.044991 59.789162 110.999153 437.00531 113.015945 74.875244 115.041 28.049133 115.051369 50.184444 116.049744 128.928268 116.060089 28.319721 117.072395 23.612257 120.042877 22.772417 127.018494 44.401859 127.040176 53.079823 127.055664 19.680702 128.049057 239.815765 129.009735 102.265015 129.044052 838.830017 130.039368 95.905617 131.059891 547.28241 131.072937 51.238594 135.9953 29.120096 138.009888 1122.292847 139.004913 290.386658 141.059326 29.727583 142.062241 35.910496 143.067993 49.60955 144.066788 13.968929 150.012711 40.277721 151.054749 43.069927 152.026215 116.001175 163.005188 255.773346 164.06189 101.612114 165.022461 942.091309 165.069855 173.876724 167.017197 59.009956 169.075943 59.806458 171.079193 208.57103 176.063568 45.68166 177.020355 79.235863 177.05748 53.314163 178.070953 38.394951 178.080322 90.247849 190.064499 204.469635 191.075546 211.325027 191.081299 28.702414 192.066467 28.085733 196.073563 53.085323 197.080566 80.295532 199.030304 58.857025 203.071884 81.588135 204.032532 184.883072 204.080353 384.812317 205.076294 2234.971191 205.089005 83.99884 206.048187 340.630157 206.085693 47.323189 208.042877 40.104015 216.057205 39.997066 216.067245 262.901031 218.092178 54.846092 218.097427 47.080627 219.103302 97.568558 224.025848 224.828232 224.034317 71.949516 224.080383 39.421234 226.042572 363.436371 227.049149 628.854248 231.041275 64.164711 232.087463 73.775604 233.098679 32.744663 239.037659 180.494598 240.046783 184.787094 240.054077 108.807358 240.05954 120.061592 241.052094 1429.226074 241.066086 37.058601 245.089584 64.644112 245.108185 201.540619 251.035507 936.866028 252.036591 54.922394 253.033066 107.524918 253.061646 60.927204 254.058029 48.780392 254.073044 114.735535 255.068405 417.410278 257.062012 75.425163 264.056519 32.532619 265.061462 36.893726 268.062378 146.371185 268.069427 25.964041 273.112976 110.379745 274.121185 2579.113037 280.05484 56.171558 280.062531 152.267609 280.074585 54.587589 281.057922 94.703613 281.07135 7250.281738 281.086151 232.228363 283.068542 506.670502 284.16922 13.705832 292.062836 55.467236 308.082977 61.508129 309.077515 165.822662 309.089996 10231.579102 309.106659 32.557152 309.112885 26.746157 310.074249 31.707413 310.106018 50.929119 311.087158 364.864929 END IONS BEGIN IONS TITLE=CCMSLIB00016269542 PEPMASS=331.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alprazolam [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12 INCHI=InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 INCHIAUX=VREFGVBLTWBCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269542 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269542 SCANS=5660 75.240814 11.0 93.684029 11.0 126.025635 11.0 203.657822 11.0 208.709442 11.0 261.094147 11.0 390.374084 11.0 504.928467 11.0 594.973267 11.0 921.898376 11.0 982.824463 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269543 PEPMASS=295.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMBELIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O INCHI=InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 INCHIAUX=IRSFLDGTOHBADP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269543 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269543 SCANS=5661 43.014652 192.591629 55.015846 217.698288 57.06805 363.756622 73.026642 253.289337 101.02372 177.631119 137.059067 200.98114 139.112473 75.401299 175.113983 64.48674 END IONS BEGIN IONS TITLE=CCMSLIB00016269544 PEPMASS=330.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Androisoxazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12Cc3conc3CC1CCC1C2CCC2(C)C1CCC2(C)O INCHI=InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3 INCHIAUX=NSYTUNFHWYMMHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269544 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269544 SCANS=5662 39.018631 139.193726 41.034145 87.908981 43.014324 303.595154 43.051254 75.670937 53.037567 73.719955 54.031181 73.977516 55.051342 460.786957 65.037163 96.250992 67.052528 448.000916 69.06839 472.042114 71.047951 394.037567 77.037338 462.090668 79.053017 934.423218 80.048294 38.770439 81.068665 700.302063 81.073944 88.865349 82.02739 176.759338 82.063225 135.54657 83.050919 47.066368 83.083946 202.539642 84.04364 61.771923 84.079605 71.269257 85.064926 69.460815 91.053352 1694.334351 91.061035 45.381947 93.057655 164.544861 93.068909 2015.980835 94.064545 291.109009 95.084816 1073.578125 98.058975 244.238281 103.053223 148.947891 105.06945 2017.85791 105.075188 81.540993 106.064117 77.496674 107.071098 150.544113 107.084526 1531.427856 108.079651 328.85498 109.064011 116.175888 109.101433 351.83728 109.113815 44.003643 111.079941 78.757835 116.061676 85.774109 117.069817 404.147003 118.065651 84.437561 119.085442 945.726868 120.080109 291.57254 121.101067 647.952637 122.059677 167.121185 123.117531 51.307152 124.073944 279.22641 125.094872 140.873825 128.061127 105.790726 128.069061 92.536949 129.070526 153.818237 130.064636 110.291405 131.084854 865.376404 132.079941 61.52047 133.100723 438.879517 136.07402 242.621857 138.090332 195.084991 142.079086 110.999557 143.084778 152.001938 145.100693 515.873108 145.108734 103.486473 147.117584 261.17923 149.132507 71.510941 150.091095 305.833832 155.086746 95.459999 157.097961 101.194336 157.103058 367.9841 159.117645 730.298889 161.132736 149.589844 162.093994 80.936096 163.147507 79.196068 169.096161 71.92601 169.101822 91.911842 171.115921 288.876251 173.09671 53.927032 173.132584 294.667542 175.146408 323.471039 183.115158 63.093365 185.132721 63.263149 187.148346 213.609207 189.16394 92.107819 196.123856 64.654022 201.162018 330.986389 211.149948 118.921547 213.127838 69.219238 213.163437 293.220825 215.181213 275.83313 221.134613 33.988094 227.178116 97.457733 237.164093 93.908424 255.173965 89.515495 272.199738 291.082825 284.235687 130.892288 295.204803 47.732906 302.247314 742.761902 312.23175 489.991638 330.242432 10050.757812 330.264465 51.411762 331.200623 46.449123 331.836761 22.505396 END IONS BEGIN IONS TITLE=CCMSLIB00016269545 PEPMASS=499.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MOEXIPRIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O INCHI=InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32) INCHIAUX=UWWDHYUMIORJTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269545 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269545 SCANS=5663 85.037918 113.0 86.774628 11.0 226.111572 11.0 275.895721 50.0 517.956604 11.0 555.102051 11.0 1054.983643 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269546 PEPMASS=327.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ACEPROMAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C INCHI=InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3 INCHIAUX=NOSIYYJFMPDDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269546 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269546 SCANS=5664 42.033249 605.25116 43.018101 220.2099 44.048779 114.854156 44.053387 71.190666 56.049446 269.448578 57.981777 47.960049 57.989639 56.738312 58.064911 34648.824219 58.07399 454.042938 58.286324 34.443851 58.58955 19.663097 58.604084 17.019537 58.622971 25.96352 58.630951 18.221252 58.642979 18.194958 58.656796 31.391956 58.765934 14.106062 58.817371 18.618004 58.868824 19.281078 59.048378 10.541039 59.062351 141.218048 59.090389 13.784398 71.072609 785.968811 84.080887 93.691208 86.096436 17662.226562 86.108589 142.443604 86.134071 30.441856 86.817924 10.636387 87.110313 50.174671 91.0522 25.530212 105.068718 63.58445 106.063675 66.486412 115.05455 60.204552 179.07193 243.342209 193.089172 49.114239 198.03653 72.175842 206.095718 133.977707 207.103821 87.986855 208.099182 27.823776 211.045151 77.919952 212.052582 597.314209 220.075211 15.562105 222.091217 920.38916 224.052109 75.341049 225.057663 53.48521 236.048767 20.888529 236.053406 116.008148 238.067657 118.17141 239.07663 1295.238647 241.055771 347.31131 241.088181 112.042442 254.062912 3810.126953 255.086273 37.014397 264.079346 48.736637 282.095245 440.188873 327.153351 543.821594 END IONS BEGIN IONS TITLE=CCMSLIB00016269547 PEPMASS=821.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=iohexol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269547 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269547 SCANS=5665 56.048187 52.728916 74.059998 73.659416 92.069984 62.138317 307.095459 31.176062 321.103485 103.242142 374.981018 171.17746 399.163208 93.446556 416.993652 53.246101 431.013947 49.293896 437.026215 11.085032 449.016388 205.271362 449.023071 190.283127 451.832611 33.038013 466.046417 92.022522 466.050018 30.080048 500.87558 46.461994 500.882111 40.1511 501.890228 151.798004 518.891663 26.46557 526.056885 48.02586 526.06958 147.153061 528.877991 34.40443 542.889526 321.998047 557.905273 48.189827 560.882019 47.553249 560.904846 315.686218 575.923584 364.569824 575.944397 13.76371 591.939819 287.331299 602.89032 78.002045 602.909546 716.918335 604.916687 36.661266 626.780029 128.166229 639.754578 31.253357 639.758911 130.719162 652.788879 44.621384 652.96283 155.35791 652.972229 182.710526 652.979309 51.822887 656.783325 433.476959 670.803101 79.733154 712.789795 32.084709 730.822266 142.310593 730.833191 57.112175 743.833191 32.425713 761.869995 35.839737 803.868469 502.637543 803.875183 412.945129 803.917053 59.746502 END IONS BEGIN IONS TITLE=CCMSLIB00016269548 PEPMASS=843.864 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=iohexol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34) INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269548 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269548 SCANS=5666 528.880737 42.640564 602.908264 85.696617 693.95282 17.93754 693.979248 50.175533 843.862366 1559.650879 843.938416 37.065166 844.832886 11.301298 844.861511 180.243301 844.884766 116.579369 END IONS BEGIN IONS TITLE=CCMSLIB00016269550 PEPMASS=333.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AIT-34 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O INCHI=InChI=1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24) INCHIAUX=FBVDVFULNXWYRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269550 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269550 SCANS=5668 44.048653 120.071091 55.017754 539.534729 58.064297 369.259186 68.04892 647.644165 69.033409 2459.342773 70.065063 7788.22998 70.075172 99.990883 84.044411 320.444489 94.03981 119.696884 97.076309 258.742004 98.059967 36982.667969 98.096756 88.909744 98.347366 21.38059 98.353592 11.625798 98.798859 45.128994 98.893265 21.922523 98.951195 22.99361 99.021378 31.425718 110.035172 391.140564 112.075836 644.855286 124.07682 88.993614 125.107559 1383.974854 126.091293 35349.191406 126.889336 27.167732 127.73642 16.961262 137.045609 5509.474609 137.056915 129.554718 143.117157 610.858948 169.095993 107.038742 191.056763 1264.032349 197.129257 1035.15625 315.15686 155.580673 333.165741 1459.879639 END IONS BEGIN IONS TITLE=CCMSLIB00016269551 PEPMASS=371.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL335749 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3Cc4c(cncc4)C3)cc2)C(=O)O1 INCHI=InChI=1S/C19H19FN4O3/c1-12(25)22-8-16-11-24(19(26)27-16)15-2-3-18(17(20)6-15)23-9-13-4-5-21-7-14(13)10-23/h2-7,16H,8-11H2,1H3,(H,22,25) INCHIAUX=AKRSGQPSZWNVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269551 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269551 SCANS=5669 43.017136 175.787979 53.03775 166.145782 56.049236 1792.358887 65.038666 280.844452 67.054298 1156.488281 72.043762 65.729462 77.03791 332.347015 78.034172 1244.463989 80.050323 270.746399 92.049507 277.518463 93.057182 1504.049561 94.065109 18028.404297 94.076927 264.359863 104.049576 223.702774 105.059059 97.88604 116.046982 104.414268 117.043411 164.002045 119.06041 1188.61853 121.075012 170.226898 125.053719 140.257706 128.049606 93.414268 129.057083 172.901947 130.064545 357.545166 135.046829 253.187363 148.056076 1858.073975 155.060883 163.887054 163.064896 248.272491 175.065994 295.290558 194.084045 170.757187 200.072464 149.513351 203.098984 98.743324 208.087265 131.814682 210.096954 439.32254 213.074615 119.730492 213.081879 716.436279 214.090378 2366.122559 222.103607 272.598572 227.088135 242.9189 227.098053 164.013855 228.093277 2903.858643 231.091721 292.476898 233.09404 76.485626 234.101883 100.370636 236.118469 373.345978 240.091156 274.376495 241.114227 379.92865 242.108826 1916.595581 247.087204 99.700714 248.117752 1988.810791 251.096207 241.469711 253.101242 258.126801 255.080353 158.773102 255.115768 88.11396 256.123413 395.802856 266.109314 727.51947 268.12442 3617.250977 269.115082 101.400414 274.098114 1187.13501 309.132416 347.609161 325.146881 1078.477417 327.123047 312.214081 329.140747 8798.006836 351.146454 121.299286 369.13559 1778.099243 371.150116 2724.257324 END IONS BEGIN IONS TITLE=CCMSLIB00016269552 PEPMASS=354.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gefapixant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(S(N)(=O)=O)cc(Oc2cnc(N)nc2N)c(C(C)C)c1 INCHI=InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19) INCHIAUX=HLWURFKMDLAKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269552 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269552 SCANS=5670 41.025372 363.367767 43.028542 926.53241 45.044209 315.467255 52.01704 97.03923 55.028503 237.185638 65.038803 179.713135 67.028519 154.718384 68.036621 3515.297607 77.038551 890.807434 79.054176 1183.184937 83.022514 244.782135 83.047974 2786.511475 84.031189 294.066193 91.05407 2612.480469 94.038857 475.019958 97.050812 3459.682617 97.064285 139.846588 98.033714 215.634674 98.052086 85.56147 103.054291 822.715393 104.049858 340.962524 105.070145 2400.299561 109.051514 1151.130005 110.035446 150.918045 110.045746 122.436775 110.058556 21629.585938 110.070496 138.496887 111.055321 359.08371 111.156136 10.36007 111.170441 29.121191 112.073792 416.368042 115.054703 306.177734 117.071129 131.593689 118.06459 185.002487 120.056725 1457.122559 122.061592 236.58493 123.066162 406.25708 125.045677 3987.772705 130.064865 360.354828 131.059265 102.759369 132.053146 114.841331 133.064178 817.883728 134.058502 194.670395 135.083389 124.646935 144.043732 81.320839 144.082626 123.887566 145.063416 190.820312 145.074768 84.442032 148.052155 2760.399658 158.059021 154.932053 159.067627 190.429779 159.080933 86.360069 162.088028 140.047989 163.05925 114.31559 170.070465 124.001755 172.076462 185.388794 173.108017 212.028717 174.092667 92.957268 175.086182 325.055786 184.073853 100.557968 185.082718 258.459076 187.098206 371.019104 188.068604 77.96077 189.068542 63.522243 191.094727 95.798599 191.117554 254.984238 198.099655 99.076706 199.097626 243.021713 200.069702 271.786346 201.102127 678.920471 202.061325 88.320839 203.092972 5997.447754 203.129272 53.404552 211.072815 107.433273 213.114532 377.539917 215.093613 824.315613 215.130112 228.723648 216.086334 100.518738 216.112747 104.360069 217.070328 120.957268 226.083939 41.762871 226.099564 85.761124 226.122528 194.570221 227.0914 174.71138 228.101471 545.027588 229.072067 496.401733 230.116623 726.07843 231.087601 2037.154541 231.100601 153.479507 231.109451 66.556213 232.059189 113.957268 241.105194 185.324341 241.111115 151.092468 243.086288 378.292999 243.107147 152.290375 243.1241 7274.485352 245.075882 72.843086 245.089752 93.802101 245.13974 2370.141602 246.075317 338.9198 255.125305 204.433273 256.110138 69.755867 257.10437 447.627258 258.111298 1496.532227 271.118378 588.996094 273.134186 3298.265625 322.100067 206.812607 324.074097 494.416809 339.100616 540.197876 354.123138 14367.663086 END IONS BEGIN IONS TITLE=CCMSLIB00016269553 PEPMASS=282.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Albendazole oxide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1 INCHI=InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) INCHIAUX=VXTGHWHFYNYFFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269553 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269553 SCANS=5671 41.037933 25.824434 59.012611 126.412842 65.043221 22.844685 77.027802 75.281937 104.036911 677.572693 118.052589 269.159698 119.046127 56.428299 122.00518 440.277466 124.022499 20.49515 129.047119 42.03146 130.038589 116.636818 131.048187 1043.314209 131.059906 36.368092 133.062866 397.507446 134.047836 79.677071 136.008987 104.479698 137.012482 69.119591 146.071289 239.095169 149.018051 68.772156 159.032242 69.492233 159.042633 12995.924805 159.056992 48.514038 160.049332 1069.496826 163.021362 334.052734 179.051224 66.863106 180.021683 64.738258 190.00798 891.573364 191.001312 84.771202 191.014038 2607.209229 191.068634 762.289856 192.07933 71.370712 206.002853 22.958601 207.00975 6551.295898 207.026321 104.978828 208.002426 87.783684 208.01741 25306.332031 208.036758 98.010559 209.163757 25.253765 210.837143 23.364643 222.033234 274.490509 239.035675 2824.84082 240.036911 89.496468 240.043762 3784.288086 END IONS BEGIN IONS TITLE=CCMSLIB00016269554 PEPMASS=295.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=proparacaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCOc1c(N)cc(C(=O)OCCN(CC)CC)cc1 INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3 INCHIAUX=KCLANYCVBBTKTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269554 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269554 SCANS=5672 42.0336 122.441261 43.054142 93.246964 44.049164 5526.046875 44.053974 90.816612 44.057793 23.154617 53.038162 1253.966187 56.049931 204.643997 65.036697 18.673279 70.065033 470.469635 72.080711 8698.03125 72.090935 33.392239 79.05349 75.834419 80.049362 12384.544922 80.058075 181.324142 80.399765 17.520884 81.036644 62.503551 85.089417 74.14106 90.032745 154.885284 91.053909 288.816589 100.112083 17770.738281 100.122757 243.418167 100.981735 19.870407 101.076927 53.147831 106.028435 18.360487 106.065559 119.32756 107.036987 469.379974 107.075409 96.118576 108.01944 35.345905 108.036018 33.419418 108.044357 16537.03125 108.056976 97.404922 108.957626 18.743515 109.039047 74.001328 109.062271 78.884926 119.04985 65.948387 121.053795 31.696806 122.059303 119.880867 126.055641 510.906036 134.058746 32.517952 135.028931 142.381546 136.009872 53.387642 136.039337 26843.984375 136.052811 190.596207 136.076462 63.592323 137.077682 36.020947 137.268951 17.288624 150.091354 79.108009 178.086304 7509.726562 178.099838 83.500168 178.10881 25.517797 179.057739 561.95752 179.099701 52.943985 180.036179 17.56168 180.065872 6640.017578 222.112778 4507.604492 222.128815 23.312902 223.108582 48.526115 END IONS BEGIN IONS TITLE=CCMSLIB00016269555 PEPMASS=512.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC332 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30) INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269555 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269555 SCANS=5673 44.048813 268.835449 55.017082 431.846893 56.049213 3847.172119 72.043839 235.692871 82.02813 88.237343 96.043327 114.931473 97.05378 95.775208 110.9972 79.331123 111.046387 149.677078 115.056694 38.863712 116.048531 184.845825 124.054947 103.397659 130.064484 122.511253 132.080719 47.533459 134.055634 63.962204 135.047928 1313.052124 135.059921 127.015411 137.062683 242.027527 138.070862 246.800995 139.004898 142.92804 142.065094 143.215439 146.975601 320.496643 147.04744 70.027817 148.055725 2877.920898 148.073929 71.065727 149.049927 357.972687 151.066132 1643.097168 153.082321 707.518005 156.067764 58.37751 157.075623 190.494415 159.090515 237.727646 161.062897 275.930023 162.058243 77.984993 162.070282 867.956848 163.066544 1811.429199 164.075272 295.797333 164.086899 240.560684 165.082642 1414.477661 166.091064 52.369457 169.074722 737.406006 171.091064 496.101532 172.055496 149.588593 172.964905 47.145237 174.059601 448.699066 174.970856 1340.015503 174.980988 81.153862 176.073532 328.847809 176.968353 530.75061 177.082275 537.04834 179.098053 582.384277 181.080231 62.955273 181.090134 716.112061 182.084518 25.11478 185.106735 107.184349 187.064209 147.309845 189.082092 1474.390747 191.097031 1159.452515 192.077576 18.999109 192.107803 23.732574 195.055252 31.782248 195.093109 4339.533203 197.071686 276.154144 203.115036 72.79213 206.105255 150.24588 208.101868 59.725636 208.124496 116.232162 209.108902 1074.705688 215.117813 897.255615 216.981262 639.250305 217.113098 197.004166 218.980515 139.105057 220.124542 61.206726 221.106796 146.019684 223.087204 136.176331 223.092133 42.08289 223.124023 409.545807 233.107269 304.840179 233.127274 38.260406 234.0065 109.855545 235.123886 5731.036621 235.152573 46.070068 236.120285 13.174883 241.098038 1880.234863 250.099075 272.648407 250.105865 13.058037 251.140198 129.719727 252.113953 694.50415 258.00824 76.822906 266.104675 121.464737 272.02594 45.60239 278.128723 383.537018 279.110168 381.369934 279.122711 90.480385 292.031891 58.053234 294.12674 15.733379 296.118439 21.376657 296.139893 9086.740234 296.178101 29.990101 297.122955 161.306976 297.198486 19.905224 306.125793 57.352791 306.153717 89.257851 306.159546 118.211334 322.118011 60.328941 350.1427 84.479355 350.153015 480.057037 396.065948 507.355286 398.06311 232.664597 422.088867 25.249619 423.088043 196.159958 454.075562 62.935341 467.118073 47.311195 467.129059 25.29385 468.126038 1248.267944 469.113007 33.392403 470.09436 149.980637 470.121674 599.986023 512.114807 14157.900391 512.133606 149.12146 513.900879 39.718456 514.111816 6293.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016269556 PEPMASS=534.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC332 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30) INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269556 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269556 SCANS=5674 218.082733 43.540489 258.116211 34.289803 533.330383 29.076118 533.366272 29.855383 534.096375 1701.661255 535.103088 282.737183 535.123291 68.241547 536.094666 842.776184 END IONS BEGIN IONS TITLE=CCMSLIB00016269557 PEPMASS=562.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY1217389 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1 INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38) INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269557 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269557 SCANS=5675 41.038765 88.783051 56.012939 168.082138 56.049496 315.12561 57.030338 32.156658 84.044151 195.471008 125.00322 80.498459 130.064209 95.054108 131.030609 88.095169 157.076981 66.286743 159.025574 409.322815 163.045868 43.883175 182.08252 157.27742 184.087631 87.093399 184.097427 65.946159 185.072174 63.702469 196.085648 100.00383 208.088318 87.757622 209.093002 168.035049 237.11467 190.535538 347.112885 251.69072 409.109772 439.306793 448.129425 106.073517 464.126495 186.450348 477.136475 298.433167 478.150146 140.110107 478.167633 196.449234 479.152496 109.42382 480.155457 195.076965 492.15744 168.431458 503.144318 161.694855 505.133789 505.26532 506.116974 28.570169 532.146667 94.759071 533.14679 46.174671 560.168091 31.685822 561.402466 50.899963 561.884827 39.606422 562.05835 20.052212 562.149841 148.407181 562.187134 30275.617188 562.216736 333.003632 562.337097 15.45722 562.403381 49.765911 563.14386 27.226648 563.449524 18.475878 563.71637 10.328318 563.914185 23.378414 564.784363 34.991611 565.486877 23.134085 565.965027 23.159859 END IONS BEGIN IONS TITLE=CCMSLIB00016269559 PEPMASS=458.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DCCCyB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1c(Cl)cc(Cl)cc1 INCHI=InChI=1S/C22H29Cl2NO3S/c23-17-5-6-19(20(24)11-17)21(26)25-14-22(12-15-1-2-15)9-7-18(8-10-22)29(27,28)13-16-3-4-16/h5-6,11,15-16,18H,1-4,7-10,12-14H2,(H,25,26) INCHIAUX=PSIMLOLEQCVVJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269559 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269559 SCANS=5677 44.012386 98.306427 51.02198 117.854691 55.054104 1954.592407 57.070072 252.531082 67.054008 1174.786133 69.069527 988.511292 77.038567 878.817078 79.05407 3033.855713 81.06987 2345.302734 83.085152 102.467545 91.054459 1766.607178 93.069725 4582.8125 93.078476 144.692902 95.085327 1305.65625 105.069946 963.707153 107.085533 3606.87207 117.070862 110.774635 119.085426 353.515656 121.10096 1059.000366 123.027382 165.596039 123.11512 104.887314 126.993591 112.290283 144.960312 538.189026 146.974869 137.273804 147.116119 1340.503052 149.132477 3405.530273 150.140503 126.2267 172.891479 37.886982 172.955551 23021.962891 172.970337 468.680176 173.831726 19.919273 174.95314 5762.622559 174.965118 132.628998 189.982758 2374.994141 191.978287 652.385132 196.115097 178.999329 338.111389 116.177597 457.314301 88.677094 END IONS BEGIN IONS TITLE=CCMSLIB00016269560 PEPMASS=521.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL156264 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31) INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269560 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269560 SCANS=5678 65.039497 118.418785 69.044334 4633.487305 91.041153 117.361908 91.054321 15639.118164 92.064133 90.564445 93.068993 582.083801 97.063797 107.154114 102.999657 106.236588 103.054749 1839.358643 117.056839 901.433899 118.065063 6855.389648 120.081055 5561.955566 128.04921 1088.665283 130.065643 316.209778 138.010254 451.517487 143.059357 514.063049 144.068375 1853.120728 145.025848 5843.507812 146.061554 149.405151 152.014908 959.291626 152.024292 243.520523 154.010712 230.681839 157.075348 30.782581 159.09108 2413.240234 163.036453 837.637146 165.022476 761.519348 173.031876 3294.529297 175.10965 512.094116 179.037888 148.20842 193.089264 5718.988281 194.106125 41.859612 208.987915 2529.699219 222.114197 88.532486 227.047241 275.70459 227.063126 247.224106 228.057159 11637.735352 228.070953 76.715385 240.055374 203.237076 255.066589 254.885223 256.076294 5841.589844 257.083801 27530.990234 257.102875 149.645676 258.074066 1144.369751 269.090393 126.138451 281.058258 130.326462 281.070923 3323.035645 283.068176 546.415222 296.094696 1695.882324 353.045715 72.485672 353.056946 484.539429 490.057526 271.681854 492.056549 133.341583 519.336548 49.58456 519.357605 63.819759 521.104309 2382.82251 END IONS BEGIN IONS TITLE=CCMSLIB00016269561 PEPMASS=545.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG-041R [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC INCHI=InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38) INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269561 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269561 SCANS=5679 40.647659 13.151045 41.038502 124.447777 42.032967 35.12505 43.017525 44.845287 43.053539 109.602554 45.033787 164.408203 57.069664 340.777008 59.049007 31.184374 59.060947 15.118132 60.052547 55.571957 65.038185 64.296661 69.070068 36.357075 71.085335 380.971161 75.044853 103.330811 77.039093 32.236835 79.054665 39.268665 80.050232 55.234993 83.084122 20.863529 91.055199 76.131439 92.049965 19.723339 93.057587 48.596024 94.064255 108.889069 95.048759 44.595387 97.070312 31.927263 103.054688 25.158703 106.064941 435.581512 107.049004 148.853577 108.044159 205.987045 108.080429 131.683762 109.102203 26.087656 118.06649 49.575058 119.05014 55.574467 120.044235 1046.033936 120.08007 150.589249 122.059975 1369.716797 122.067375 62.204765 122.070557 19.633535 133.053436 23.427734 134.054108 27.64143 134.059967 1799.383545 135.05481 37.327908 136.075745 1517.469482 136.083252 34.09626 136.103912 37.660633 138.090988 393.636963 147.066605 161.340439 147.881119 44.310711 148.039215 46.794819 148.075424 4376.290527 148.089584 106.17907 150.091568 733.142151 157.157867 12.520679 160.075729 149.293961 162.055786 390.404724 162.091629 171.626999 174.055466 37.888813 176.073303 44.93882 180.066147 38.817333 180.103577 36.737888 187.170105 64.368011 188.067993 12.474929 194.081757 76.063164 208.089569 30.751726 257.128418 86.441353 269.129272 914.786072 271.144226 1951.826782 272.187256 20.874199 281.12912 29.863382 285.12207 56.438362 297.114166 17.580297 297.124878 381.686462 298.119293 73.033463 299.139618 1202.099243 300.144745 20.479118 312.1073 31.716097 315.134277 1106.57959 315.14801 59.109684 316.142853 18.824291 325.126312 33.096741 336.216797 73.841377 343.127289 472.586823 343.143707 43.093147 426.260712 48.541752 471.278748 206.781708 471.287994 680.194824 471.318146 27.853792 499.264252 12.615182 499.279999 553.42981 500.276276 50.929901 545.36676 16.062298 547.381653 283.155243 547.399597 27.358828 638.373108 16.634468 END IONS BEGIN IONS TITLE=CCMSLIB00016269562 PEPMASS=567.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG-041R [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC INCHI=InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38) INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269562 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269562 SCANS=5680 43.017567 116.832092 109.103218 83.993126 307.108795 63.762177 321.121246 141.804001 372.215393 81.174782 377.263885 116.279655 411.114136 374.559906 509.263336 1262.692993 539.27002 232.545563 567.267395 4758.969238 END IONS BEGIN IONS TITLE=CCMSLIB00016269563 PEPMASS=308.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=zolpidem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1 INCHI=InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 INCHIAUX=ZAFYATHCZYHLPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269563 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269563 SCANS=5681 65.038292 2519.236816 66.047974 54.877995 92.049179 8774.325195 92.059151 58.686764 93.053993 24.517462 110.059738 1180.167236 117.069504 249.882172 118.065468 1391.14209 128.061798 55.194492 129.069016 206.806137 143.061905 124.674454 144.06723 261.895569 145.076324 1355.192017 168.079407 103.008423 182.098358 176.811783 195.10228 164.330032 205.074677 146.139557 209.107208 53.7971 218.094528 81.342049 219.090683 235.618469 220.099106 721.497253 221.107254 1944.166016 234.115097 250.878082 235.122864 25522.177734 235.139481 117.506134 235.146378 110.968582 235.644241 18.134602 236.061661 21.508427 236.147278 60.173771 237.493515 14.107567 237.725937 20.717657 239.649002 35.794586 248.093506 291.306854 251.152771 67.319511 263.117767 13490.098633 263.134796 235.397064 263.481995 32.209675 264.313599 25.198578 264.446411 17.027418 308.175598 28068.019531 308.193085 167.497162 309.192902 41.674 309.204803 75.912231 309.342621 38.957584 309.881104 14.72255 310.321259 14.971603 END IONS BEGIN IONS TITLE=CCMSLIB00016269564 PEPMASS=359.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ipenoxazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1 INCHI=InChI=1S/C22H34N2O2/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3 INCHIAUX=DQNMZSIJHFEYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269564 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269564 SCANS=5682 37.008202 69.328644 39.022999 162.790543 41.038605 381.378448 42.034084 668.502747 43.05452 744.428467 44.049702 192.101974 55.054844 424.740051 56.013756 59.911655 56.049568 203.569992 57.07021 270.20517 58.065269 1353.38916 65.038048 71.969444 68.049217 64.974594 70.0653 704.684875 74.023514 2361.213379 74.030205 70.796127 77.039314 175.565872 79.054428 381.796265 81.069221 641.915222 82.064911 547.016541 90.988495 18.707912 91.041298 27.909891 91.054085 33365.921875 91.065514 186.5457 91.111153 21.735727 91.390457 15.805927 91.6539 13.097731 91.746231 27.00853 92.160957 22.684195 92.485687 11.584841 93.069656 124.045227 94.071938 45.11203 96.079155 48.272026 98.096184 149.112366 100.112183 220.53038 102.046486 57.750004 102.054802 3898.99707 102.065605 61.039486 104.04982 774.587219 105.042915 59.740742 105.069405 3787.257568 106.064995 86.066689 110.093079 122.259422 112.111961 2493.914307 114.054985 1120.074951 117.054543 172.233597 117.060768 86.534737 117.069893 15227.40625 117.083557 162.35025 118.064972 9271.71582 118.856239 16.918884 119.061172 102.414841 119.073029 278.713989 119.084595 128.860855 124.110687 59.805454 126.127182 300.820801 127.053474 100.387146 128.062637 460.46756 129.069733 624.564209 130.064545 483.279083 130.076981 132.77948 131.085403 1774.332275 132.080566 2075.532959 132.097412 49.431614 133.100098 202.262604 134.09581 284.136841 136.077087 106.662994 138.128235 43.788158 140.14357 475.193207 142.073273 60.385117 142.079239 197.101669 144.079468 222.152039 144.093658 323.576538 146.089874 18.617025 146.09671 650.197937 157.100571 214.102005 159.104324 152.393967 159.116714 5644.811035 160.081802 16.298508 160.121399 198.287994 161.127213 26.591354 161.132904 18.197784 162.056503 70.918633 172.115417 99.648529 174.118988 67.267921 174.12677 530.252869 175.39122 15.221559 176.071671 294.229034 188.143478 407.356903 190.086014 119.972992 190.158279 132.483932 204.101669 2947.45166 216.174789 2917.318604 217.183273 157.298798 218.117569 531.756348 232.136566 158.655319 260.164276 14184.950195 260.186859 65.162254 261.433044 22.534054 261.550964 20.154137 261.688873 27.041838 315.282349 78.243729 359.269592 12093.571289 359.29187 68.91436 END IONS BEGIN IONS TITLE=CCMSLIB00016269565 PEPMASS=611.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-E40O9G0MM3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1 INCHI=InChI=1S/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41) INCHIAUX=QUAJHCSLZMRTTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269565 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269565 SCANS=5683 42.035328 91.327934 58.065125 6693.663086 58.128513 12.9588 70.065147 193.067093 72.08036 43.288685 80.050529 121.522858 82.064308 103.900475 93.057167 942.531555 99.091774 116.872559 100.075691 285.674835 100.084908 33.962227 110.059799 34.988838 121.07534 34.608044 127.035194 6029.780762 127.087128 50.671803 129.102921 32.000179 131.069763 49.937004 132.043854 100.323479 144.077591 77.638634 146.060745 49.689198 156.060349 79.519424 158.060516 63.811325 173.08342 37.06678 184.093033 433.724579 185.070511 173.844711 215.103653 81.991791 216.108841 54.971008 225.123596 10.967471 226.103729 529.268921 255.131439 60.698399 270.08551 309.677216 270.813019 24.004816 271.078308 46.248257 271.125885 1819.356567 271.142761 50.317574 271.150726 28.512438 282.081665 31.088514 282.09198 22.802095 283.125458 108.872658 283.132935 53.859749 284.099518 1767.231567 285.091675 42.04932 285.129669 39.515224 299.120789 311.149628 301.127502 301.244812 311.121368 57.876637 313.099731 69.065041 313.114624 45.02499 313.127045 17254.939453 313.149963 47.61787 315.018951 28.755188 315.127991 17.10788 316.012634 14.835979 372.138794 30.197721 372.144867 23.186644 382.147369 251.301956 399.15036 97.422813 406.157623 39.318806 410.140533 64.482185 410.146332 81.957222 427.143219 26.516087 439.153961 11.422993 467.200562 394.532013 526.187256 1485.934082 526.221008 24.580214 527.198608 43.360756 528.186951 37.19101 611.240479 698.44519 END IONS BEGIN IONS TITLE=CCMSLIB00016269566 PEPMASS=633.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-E40O9G0MM3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1 INCHI=InChI=1S/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41) INCHIAUX=QUAJHCSLZMRTTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269566 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269566 SCANS=5684 151.083221 84.655014 489.192169 57.03397 541.169861 134.013687 633.223755 1210.081787 633.257324 40.562653 634.215515 292.043518 END IONS BEGIN IONS TITLE=CCMSLIB00016269567 PEPMASS=371.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RIMEXOLONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3 INCHIAUX=QTTRZHGPGKRAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269567 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269567 SCANS=5685 57.033394 3294.603027 59.060314 26.906654 67.053413 103.366585 73.066704 116.823517 79.054916 195.390305 81.068565 368.12558 83.086258 350.340729 93.069778 648.092407 95.085434 248.310013 107.085487 905.883057 109.10128 637.845154 119.085258 418.953857 121.064865 3066.195801 121.101288 1544.612793 123.118225 83.092735 125.096001 27.711098 133.098419 72.039314 135.080276 817.057007 135.117874 552.172668 143.083176 53.512135 147.080414 501.21106 155.086716 63.111458 160.08461 88.525154 171.079819 694.16449 173.096344 575.391541 295.206512 191.886688 371.277222 26.708057 END IONS BEGIN IONS TITLE=CCMSLIB00016269568 PEPMASS=353.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RIMEXOLONE [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3 INCHIAUX=QTTRZHGPGKRAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269568 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269568 SCANS=5686 55.053394 69.0 57.033333 45.0 57.070107 115.0 71.084831 96.0 80.451996 42.0 81.033447 138.0 95.085098 140.0 137.09549 95.0 166.158798 83.0 244.780762 11.0 294.24173 87.0 352.298615 85.0 543.486023 11.0 1068.754272 96.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269569 PEPMASS=387.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=gidazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2 INCHI=InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23) INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269569 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269569 SCANS=5687 91.054802 535.645325 117.057747 358.290009 204.078903 121.968155 299.01709 2325.289062 301.01709 1012.038269 315.009827 157.233017 355.003235 73.096931 END IONS BEGIN IONS TITLE=CCMSLIB00016269570 PEPMASS=337.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Plinabulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc[nH]1 INCHI=InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24) INCHIAUX=UNRCMCRRFYFGFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269570 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269570 SCANS=5688 54.035667 65.008171 57.071815 270.680939 77.979599 43.264797 81.045662 1191.98999 81.049965 68.128273 91.05439 678.840576 93.069595 58.093544 94.066246 117.494202 95.060699 347.022156 95.479546 18.420456 104.049828 460.869354 106.039932 557.070312 107.022141 34.48629 107.048363 65.554955 107.061211 107.875641 108.055496 1541.947754 108.068863 87.606895 108.081329 66.928474 109.053223 35.898418 110.097778 161.408661 116.04924 223.336014 118.06559 734.664001 120.05645 48.083942 120.080902 20.748175 121.076416 114.741753 122.072166 24.690348 122.084419 289.941254 133.076828 295.444214 134.07106 142.96962 135.090851 282.048584 136.050568 280.044861 137.107498 1110.880371 137.119873 51.478214 144.042755 33.82938 147.079514 302.796265 147.091507 128.694443 150.102631 296.772125 157.07489 54.786785 162.029755 82.609566 162.102859 322.712067 164.119049 983.14209 182.081207 24.176847 185.070251 30.641344 192.113464 442.675598 199.108368 47.181923 210.103088 161.525482 218.091827 286.919922 221.06955 61.170242 225.115173 150.166855 236.082336 58.976021 253.100006 63.499649 253.108627 1712.456421 253.135529 57.197769 254.090988 53.581379 264.077118 41.309326 266.164703 13.276582 266.169006 19.376215 281.091553 22.897606 281.103943 2469.966309 281.11676 53.830532 294.145172 138.915787 294.160797 26.582041 309.170654 1947.486816 309.181793 55.062 310.17868 93.98175 321.131775 48.319111 322.144562 101.257378 337.165955 1883.878784 END IONS BEGIN IONS TITLE=CCMSLIB00016269571 PEPMASS=572.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Umbralisib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37) INCHIAUX=IUVCFHHAEHNCFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269571 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269571 SCANS=5689 45.04755 130.80368 70.041725 166.097275 109.043221 76.214737 113.05909 108.826469 139.019287 443.952087 147.057388 162.097275 150.032623 106.225235 153.044846 103.595085 171.055984 121.241882 174.035385 397.097351 174.044556 143.127487 175.047623 62.475037 176.049576 120.022781 177.046234 283.843109 198.074112 92.746788 204.058746 427.962341 214.057281 95.006142 218.072067 82.080627 219.068787 459.696716 226.07225 344.673126 229.051956 622.114746 245.071152 250.947968 245.99202 54.006138 246.078751 46687.003906 246.098358 561.716919 246.544113 20.0 247.036377 23.861528 247.708359 30.057844 248.064438 43.549522 249.15654 17.202456 249.196198 15.028922 270.04895 563.372742 285.072418 2796.427002 288.125427 33534.9375 288.143982 136.341019 289.143005 158.035492 529.134827 94.35321 530.145264 6912.347656 530.171814 178.889893 572.191467 17957.923828 572.2229 92.861526 575.067017 19.225239 END IONS BEGIN IONS TITLE=CCMSLIB00016269572 PEPMASS=532.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DU 1777 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21 INCHI=InChI=1S/C26H37N5O7/c27-12-4-3-8-18(29-23(34)17-7-5-13-28-15-17)24(35)30-19(10-11-22(32)33)25(36)31-20-9-2-1-6-16(20)14-21(31)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H,29,34)(H,30,35)(H,32,33)(H,37,38) INCHIAUX=NDXIQTFRXMWLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269572 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269572 SCANS=5690 42.037045 98.173195 44.052345 316.320374 46.032379 101.528374 55.055687 398.946167 56.051323 1920.327271 69.035072 350.136566 69.070869 4931.619629 69.080116 102.318565 70.066391 1373.534912 74.024605 26749.785156 74.034309 247.461792 78.034576 3802.609375 79.055161 1079.387817 81.070831 1826.540405 82.065826 529.117126 83.050354 431.894897 84.045135 11838.238281 84.057175 122.079819 84.068893 126.846939 84.081673 93015.960938 84.092216 2263.167236 84.347374 257.099945 84.353111 223.0952 91.053291 262.97876 93.068184 95.74881 94.066185 288.076874 95.086594 147.61113 97.101547 3128.40332 98.060318 167.131821 101.106026 171.023071 102.05471 1869.488403 105.0448 5622.819824 106.028923 23417.714844 107.085396 2015.493896 111.09211 615.680298 112.075638 9717.84375 123.055206 2010.459106 124.039101 745.693909 124.073044 49.984623 124.10183 158.818008 124.111938 62264.460938 124.124962 663.102783 124.777855 59.419624 125.094406 151.50238 129.101242 165.741119 130.049133 3022.161377 131.033981 94.924934 135.054581 289.279022 135.080811 1142.292725 148.060516 102.269501 149.104553 82.108749 150.091949 622.827515 151.089462 120.10582 153.091278 680.045044 156.06543 110.205055 168.103287 512.470215 170.071198 95.381187 170.085342 56.292564 170.11792 171149.109375 170.133514 4150.04834 170.496552 429.379517 170.504501 381.062042 170.856216 57.797874 170.872803 48.284878 171.078171 74.401314 171.465363 41.681438 171.663391 57.202126 172.850876 48.404247 177.101746 387.319611 179.11673 214.667877 188.118759 366.570587 189.101425 1729.886108 189.123886 149.88356 195.112671 1620.98291 205.097519 1487.495361 211.108688 97.082748 213.122696 937.182678 216.113083 8455.47168 217.09639 269.088623 218.130844 216.656555 221.115448 71.160751 234.123718 21619.722656 234.13826 53.295498 235.142365 154.459183 236.137543 156.90979 239.100555 94.385941 252.136826 190.855743 253.139023 182.427307 253.154556 9732.003906 272.141785 836.542847 273.146545 190.793121 282.133118 13077.37207 282.154175 383.530243 283.156738 53.070309 284.64447 38.528378 299.15979 27850.296875 299.183075 144.838028 300.13446 601.351257 301.141296 158.678497 317.161072 3296.77417 318.13623 87.489937 318.14917 204.334488 319.149414 67.209816 327.14679 1340.168579 328.130371 110.205055 328.198822 93.7565 335.170654 686.21405 336.174194 128.427307 345.154572 4425.812012 345.171692 58.142437 346.143921 266.692047 357.227722 790.988831 363.166473 9295.19043 363.185669 114.401314 364.143188 44.082752 364.225159 42.419624 374.20575 413.37793 381.179626 446.41394 385.223694 764.685547 386.22702 281.417816 486.27179 541.625366 496.255157 666.726074 514.265076 1098.840576 515.248718 268.018311 532.275574 5432.916992 532.301636 133.269501 END IONS BEGIN IONS TITLE=CCMSLIB00016269573 PEPMASS=309.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Derenofylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CCC(Nc2c3cc[nH]c3nc(-c3ccccc3)n2)CC1 INCHI=InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22) INCHIAUX=RBZNJGHIKXAKQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269573 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269573 SCANS=5691 39.026978 349.23703 41.042603 305.402802 43.020966 298.655212 50.019524 59.244217 51.025085 297.760071 53.04084 1445.487915 54.035797 280.809631 55.05619 937.742004 57.035194 302.737244 64.019585 719.737671 65.040329 393.853149 66.035294 47.238274 77.039581 4469.928711 77.048111 103.702858 79.054924 5395.205078 79.599548 17.547211 81.045502 4875.806641 81.070747 10436.802734 81.082565 60.33551 81.855042 13.700273 82.035599 106.943336 91.029465 700.500061 95.050438 118.473007 103.041847 232.700851 104.04969 10155.671875 105.045502 89.408974 106.040138 580.555237 107.971954 29.808416 108.01696 18.503162 108.05574 11785.619141 108.063972 211.642273 108.071022 87.595573 108.194954 24.875324 108.948914 13.072276 109.050575 67.89576 133.051437 243.746887 140.049744 359.985535 169.075897 700.188171 194.071075 9133.273438 194.086502 62.660667 210.092361 93.979729 211.062256 98.015404 211.097916 38976.304688 211.114838 200.847824 211.842041 34.962505 212.445953 41.936848 212.504181 19.464254 212.528381 27.155561 213.270462 14.40016 291.161469 141.738647 309.153503 98.707939 309.170837 14190.859375 309.19342 80.286964 END IONS BEGIN IONS TITLE=CCMSLIB00016269574 PEPMASS=442.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bacmecillinam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C INCHI=InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3 INCHIAUX=XHKFBADIZIDYBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269574 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269574 SCANS=5692 44.052853 180.74115 45.036312 102.591736 54.036407 165.275391 55.056316 740.977112 56.05151 557.054871 57.046616 1231.586304 58.066696 354.310059 67.055206 343.287567 69.046097 600.280518 69.070892 125.549263 69.074867 71.241013 70.06617 92.256516 71.061081 34.22691 75.02668 188.05481 80.050697 340.556854 81.045921 263.564423 81.069885 324.406799 83.061737 239.227173 83.086014 669.85791 84.081551 578.823303 85.039986 420.934814 85.076134 869.657532 94.065666 403.478516 95.086342 540.019165 95.090584 87.443504 96.055717 117.807381 96.08136 237.073944 98.096817 1782.820923 98.103317 58.614594 99.030518 24.966505 100.10743 28.448568 100.112617 1651.236328 108.058014 53.246567 110.071144 143.657013 110.096146 829.48584 111.09153 624.730652 112.112793 322.41925 113.029945 165.680527 122.096893 1201.26709 124.099922 145.665802 126.037819 42.284851 127.123276 1141.25769 128.051865 149.738297 136.086456 109.150307 137.10672 146.12413 139.123215 5407.295898 139.134888 120.940178 144.082993 122.123772 152.141693 83.210068 165.121994 92.234322 166.133789 243.407669 167.117676 19573.404297 168.113449 184.480774 168.127167 79.764618 169.175888 25.152119 178.134247 1339.411499 180.150528 475.010742 183.097168 169.744339 206.130478 556.009766 224.139603 633.321655 252.152725 1416.998291 280.144897 190.080551 298.157837 398.49707 326.15332 1932.077393 326.190094 131.014343 398.175842 342.936676 398.18811 84.043884 414.210815 45.800556 442.190033 31.15683 442.200653 741.764465 END IONS BEGIN IONS TITLE=CCMSLIB00016269575 PEPMASS=600.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clazosentan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO INCHI=InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34) INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269575 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269575 SCANS=5693 343.080627 43.557304 372.084106 35.76754 385.102509 119.481979 401.094391 39.027813 416.123871 23.058426 528.108704 119.06279 531.116516 43.410835 544.119873 21.107445 544.127563 116.74865 557.123047 237.948822 572.124695 71.681099 572.131348 452.436737 572.146851 50.881248 572.162415 25.228321 573.140381 63.902111 600.137085 52.329964 END IONS BEGIN IONS TITLE=CCMSLIB00016269576 PEPMASS=578.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clazosentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO INCHI=InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34) INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269576 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269576 SCANS=5694 36.778484 11.0 95.049309 70.0 120.812798 11.0 125.371002 11.0 127.582397 11.0 187.09137 11.0 209.034119 57.0 213.072693 69.0 217.976944 11.0 234.090195 87.0 243.090225 82.0 252.112869 83.0 318.11026 87.0 319.094269 101.0 337.426605 11.0 400.141235 11.0 487.825134 11.0 572.044678 11.0 877.648376 11.0 908.949646 11.0 983.318298 11.0 1105.52002 11.0 1133.775024 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269577 PEPMASS=503.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162794 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)c2cccs2)CC1 INCHI=InChI=1S/C27H29F3N2O2S/c1-34-17-16-31-14-12-24(13-15-31)32(26(33)25-3-2-18-35-25)19-20-4-6-21(7-5-20)22-8-10-23(11-9-22)27(28,29)30/h2-11,18,24H,12-17,19H2,1H3 INCHIAUX=AFJSRBDNUQNZEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269577 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269577 SCANS=5695 41.042164 65.731606 42.038273 103.060371 43.033939 29.781004 44.053333 205.565979 45.037388 73.620804 54.035069 18.736277 55.056427 3735.349854 55.064522 70.549385 56.050949 687.204651 56.055244 49.562515 58.066914 799.018799 58.072388 106.425339 59.051003 4680.320801 59.056545 113.026306 67.05497 406.854919 69.071274 184.136475 74.060608 92.976059 77.039284 56.88681 80.050255 225.597488 81.069344 146.747894 82.065865 1769.120483 83.087349 83.920723 84.081566 4510.089844 86.060028 90.579422 86.096489 117.964714 88.076279 5276.181641 88.083435 67.082657 91.05349 79.799858 96.080002 138.202759 98.097145 1166.928955 100.074493 60.60474 107.073456 65.39875 108.081078 440.851562 110.096565 3833.243408 110.989937 3300.893066 111.003784 46.843079 112.112556 749.852051 114.091728 2096.543457 125.083107 52.73959 138.092041 57.013134 140.107132 4046.547363 140.115555 49.628956 142.122467 28010.199219 142.135818 196.83934 142.303314 12.049798 142.313843 14.280447 142.468964 14.016656 143.116882 65.286156 165.068924 240.867401 166.03096 61.034103 166.077438 281.675415 180.048141 164.186493 185.130096 47.684723 223.086121 193.032532 234.965149 10.478159 235.045166 12.186968 235.058334 39.189919 235.072845 22149.542969 235.087433 128.115952 235.919113 12.80134 236.309525 26.028669 237.076126 24.997675 237.105591 48.416142 267.114746 254.721069 361.18811 43.110188 503.181915 13.199406 503.196533 598.321594 END IONS BEGIN IONS TITLE=CCMSLIB00016269578 PEPMASS=366.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=158089-95-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O INCHI=InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3 INCHIAUX=HFWZBWTWCKQUCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269578 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269578 SCANS=5696 56.051609 435.287659 58.067112 16953.054688 170.098969 92.964401 188.107498 1085.581421 217.140717 23.061586 245.178192 1744.713989 273.208374 4812.513672 300.231476 2348.861328 366.211945 383.928436 END IONS BEGIN IONS TITLE=CCMSLIB00016269579 PEPMASS=340.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piperilate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2 INCHIAUX=RZWPJFMNFATBEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269579 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269579 SCANS=5697 38.268658 78.206177 39.023109 291.132904 41.03896 762.800415 41.042942 124.991585 42.962643 55.749466 43.054802 47.181507 44.04961 706.950012 44.053356 82.897888 44.057121 88.675652 45.033989 959.336731 51.023766 152.967758 55.054394 1489.721313 56.049774 1796.004639 58.0653 1137.48584 67.053993 117.180611 69.070053 3601.119141 70.065514 351.41864 72.044762 95.013023 73.028328 5438.44873 73.034531 96.249519 74.059967 102.6408 74.064476 49.763783 77.038597 5653.459473 77.047974 34.388004 82.065063 182.613739 83.073051 343.853333 83.085686 97.256119 84.080666 2462.880371 86.096016 997.645569 86.104553 57.825485 95.049309 548.269836 95.088127 93.488754 96.080444 199.899475 98.096642 954.186035 103.055977 25.045677 104.985756 40.61829 105.011429 55.393749 105.033295 23676.375 105.043823 262.28479 105.049316 39.767612 105.070312 73.226898 105.738976 12.86789 110.096199 1018.593384 110.105438 43.250675 112.065361 11.832543 112.080254 23.337757 112.087563 46.357601 112.100555 57.895237 112.111885 31946.251953 112.125343 210.935333 112.874458 11.053968 112.900917 12.65946 113.251854 18.690268 126.091972 68.940437 128.107208 2113.58374 128.115814 77.963295 130.122635 21858.490234 130.132111 66.186081 130.139557 53.141251 131.119583 79.390648 131.136566 18.057327 131.417938 11.75343 131.488785 12.877024 133.029144 73.972145 152.060928 388.094116 161.060501 88.714684 165.070526 537.283752 166.080505 82.653885 167.077347 85.391251 167.085831 6996.294922 167.095123 12.362029 168.11174 34.651443 183.071884 26.439621 183.080307 3899.711914 183.087601 181.929718 211.07608 31.628206 239.106476 3276.484863 239.119705 35.806019 240.117325 53.818485 322.173798 39.375889 322.180786 1613.187134 322.202667 55.705254 323.169739 33.61142 340.19165 826.353394 END IONS BEGIN IONS TITLE=CCMSLIB00016269580 PEPMASS=477.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loperamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269580 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269580 SCANS=5698 44.049824 89.605171 56.049408 57.409031 72.04425 8378.088867 72.055771 72.268494 74.059532 91.889771 91.053993 465.944946 105.032074 195.000412 115.053627 1617.556274 117.069695 61.815872 118.063805 95.560936 132.081863 122.34304 134.098984 248.035004 135.101334 63.383511 147.06636 69.382454 160.110809 207.763565 167.08519 697.354004 178.077332 247.005814 179.081772 81.371964 193.100739 526.8703 206.074036 59.713364 210.127563 7167.124512 210.13559 273.420807 210.145081 26.852938 224.082443 50.923489 224.088776 88.978981 238.121811 667.573303 266.087708 20.773968 266.133942 110.06411 266.153992 63413.648438 266.173462 764.769836 266.628418 48.624352 267.114929 37.67831 267.3461 18.327406 267.529541 33.806053 267.557281 19.325472 267.573212 16.515646 267.761627 21.915165 267.981873 17.317513 478.236328 40.820969 479.229279 106.153564 END IONS BEGIN IONS TITLE=CCMSLIB00016269581 PEPMASS=339.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163048 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cscn2)c1 INCHI=InChI=1S/C15H15ClN2OS2/c1-10(2)5-6-19-14-7-11(3-4-12(14)16)18-15(20)13-8-21-9-17-13/h3-5,7-9H,6H2,1-2H3,(H,18,20) INCHIAUX=GOUBPPJQJBSBIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269581 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269581 SCANS=5699 31.751101 89.0 37.007412 136.0 38.019367 92.0 41.038471 329.0 43.017712 107.0 47.285435 61.0 53.038475 99.0 60.982586 64.0 63.021843 113.0 63.030571 155.0 67.055565 110.0 68.980347 62.0 69.063858 142.0 69.070091 2784.0 70.092262 22.0 72.983765 424.0 83.989029 43.0 91.018967 276.0 93.068375 63.0 95.083748 80.0 98.127838 38.0 98.999321 2792.0 99.022903 29.0 99.442207 41.0 100.601425 128.0 100.951187 1223.0 100.965645 111.0 100.99633 390.0 101.001945 88.0 101.21199 11.0 101.987709 35.0 105.071892 110.0 111.000565 510.0 118.072762 103.0 126.994926 314.131714 127.962219 10220.0 127.981323 102.0 129.959137 255.0 145.004791 106.0 155.003387 307.906891 156.996552 188.0 167.055954 68.0 175.008469 78.0 193.016571 59.0 195.042419 94.0 207.082672 111.0 236.988403 7414.0 237.003479 58.0 238.121872 12.0 238.400665 39.0 238.526794 30.0 239.349808 22.0 240.108521 61.0 241.580719 29.0 241.8591 23.0 254.108368 66.0 255.055634 124.0 269.960938 62.0 270.960205 253.0 277.012604 45.0 292.121094 75.0 297.257233 74.0 305.054962 91.0 1146.032715 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269583 PEPMASS=334.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=129487-43-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc3c(cc2)N(C(=O)CO)CC3)C(=O)O1 INCHI=InChI=1S/C16H19N3O5/c1-10(21)17-7-13-8-19(16(23)24-13)12-2-3-14-11(6-12)4-5-18(14)15(22)9-20/h2-3,6,13,20H,4-5,7-9H2,1H3,(H,17,21) INCHIAUX=WKRFERLNJPHDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269583 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269583 SCANS=5701 43.018711 174.588486 44.049706 244.044418 56.049683 3042.957275 56.054688 56.593941 72.043137 66.736237 74.059555 31.599762 78.034401 57.877769 91.055542 35.138882 98.059959 39.405537 104.061043 43.227642 106.06472 67.958405 116.049515 49.201916 117.057312 494.32251 119.06678 62.458942 119.073257 997.985229 130.064651 398.864899 131.060379 175.206436 131.073288 547.228821 133.07605 794.775085 134.077316 33.759869 143.072281 123.77684 145.076431 241.975281 146.06076 60.750561 146.077988 40.607483 146.092407 26.348764 147.091705 1394.025391 154.065521 177.693436 156.068832 215.523407 156.079971 33.224335 157.088928 53.028137 158.082596 180.794342 158.097321 42.220398 159.068481 556.43988 159.090546 472.948822 160.090179 46.839489 169.07605 87.629784 171.091156 1112.468262 172.100723 248.279953 173.07193 226.861511 173.107025 496.778442 177.078568 128.101868 183.089722 49.715942 185.073517 62.663086 185.102676 81.178169 185.108353 295.046143 187.091354 38.279644 191.081802 163.499207 192.089691 340.235779 201.100204 59.270378 205.097305 2124.215332 205.105789 137.008301 213.102539 199.154938 216.112259 52.113785 217.095459 49.855167 219.07576 51.173248 219.11232 600.954895 231.098633 48.182987 231.113495 1400.22583 231.131912 26.237734 234.123596 77.36853 237.086899 954.676941 244.144363 40.03928 247.105545 42.981758 248.14473 39.372692 274.112518 98.65313 275.124725 53.662594 288.1362 32.828255 292.120148 69.584282 292.130402 1567.527222 293.115143 30.510332 END IONS BEGIN IONS TITLE=CCMSLIB00016269584 PEPMASS=419.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vatinoxan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)NCCN1C(=O)NCC12CCN1CCc3c(oc4ccccc34)C1C2 INCHI=InChI=1S/C20H26N4O4S/c1-29(26,27)22-8-11-24-19(25)21-13-20(24)7-10-23-9-6-15-14-4-2-3-5-17(14)28-18(15)16(23)12-20/h2-5,16,22H,6-13H2,1H3,(H,21,25) INCHIAUX=GTBKISRCRQUFNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269584 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269584 SCANS=5702 41.025806 92.842735 41.039478 117.624275 42.034569 795.281189 43.017475 218.971024 44.049835 1349.058105 44.057735 10.200702 55.055347 67.258675 56.049831 2104.466797 57.070629 300.033691 67.041367 431.892609 67.053978 1386.612549 70.066269 342.429993 79.053291 138.60524 80.047874 132.379593 82.065109 8125.79248 82.076172 172.890152 83.059486 185.683273 84.08094 3704.628662 87.055168 2633.053223 94.065498 1147.287598 97.039597 154.273727 97.075829 110.131584 105.070717 168.452209 106.06472 296.846344 107.049652 237.037369 109.046661 43.371742 110.058899 1358.461792 111.091629 347.92276 115.055328 387.762756 117.069855 815.956482 122.026985 3389.429688 123.092682 120.276688 127.053238 159.113464 128.060211 471.811737 131.04895 971.405029 137.074158 209.027145 139.053207 1830.043701 143.085907 349.197296 144.058029 115.435303 145.064743 3785.613525 149.070999 172.030396 151.052856 143.159317 151.087173 118.834625 153.089142 114.974609 153.10257 545.232056 154.072861 93.709068 157.064301 1230.972168 159.080444 789.455688 165.071701 97.794769 169.068726 191.262009 170.060089 149.728424 171.081085 1080.130249 172.07605 1384.466064 173.095779 249.710526 181.064987 104.025352 181.096619 215.138855 184.075745 197.614456 191.086975 110.535583 195.080856 331.775482 197.09668 168.794586 198.090683 850.456604 200.106766 8106.607422 200.122177 81.31665 209.095932 757.415894 212.108856 172.370026 220.075409 121.819321 221.098969 86.273621 224.109756 269.187164 226.122864 942.824951 232.074799 520.905823 238.122177 4840.145996 246.092697 356.641937 248.106277 1245.317017 252.102768 492.004852 255.14975 702.387146 275.114685 276.79718 281.12793 5114.171387 287.117188 247.291473 310.15741 122.353363 324.166382 312.590088 324.172546 298.453644 362.117737 89.790169 419.174957 8290.023438 421.439392 10.373529 421.810272 46.910133 END IONS BEGIN IONS TITLE=CCMSLIB00016269586 PEPMASS=376.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Icopezil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Cc2cc3c(cc2N1)onc3CCC1CCN(Cc2ccccc2)CC1 INCHI=InChI=1S/C23H25N3O2/c27-23-13-18-12-19-20(25-28-22(19)14-21(18)24-23)7-6-16-8-10-26(11-9-16)15-17-4-2-1-3-5-17/h1-5,12,14,16H,6-11,13,15H2,(H,24,27) INCHIAUX=MTCMTKNMZCPKLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269586 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269586 SCANS=5704 56.049488 612.252625 65.038582 2478.438721 67.05442 163.83667 79.056427 52.465309 80.04998 230.983536 81.054779 96.687302 81.069885 126.153603 82.065018 356.012177 84.080444 81.055557 90.957939 38.443897 90.966713 45.084026 90.983917 47.251335 91.012474 40.499306 91.035889 63.383369 91.043571 119.475113 91.054482 94601.382812 91.065918 1440.614014 91.129295 36.422459 91.163284 13.4549 91.331093 203.61467 91.337082 180.674332 91.470291 20.234076 91.524918 10.271102 91.555626 34.830482 91.583824 18.452835 91.673195 11.854526 91.793953 13.450501 91.826317 12.716005 91.931976 10.012744 91.943001 19.523243 91.952446 24.529066 91.968842 23.532415 92.027275 23.094353 92.050064 91.46759 92.167458 34.696899 92.224838 21.09062 93.070541 95.890762 94.065201 113.128258 95.072433 365.595612 96.080109 258.471588 98.09726 112.516907 104.049568 68.961121 106.06604 71.110168 107.059822 78.893059 108.083115 123.613121 109.075356 55.295597 112.111282 375.670258 120.042732 88.634399 120.080627 1158.835938 122.095963 309.174561 126.127327 309.38562 133.087112 58.048401 135.05513 275.741028 136.099014 86.82254 148.039124 37.961983 162.053345 68.717468 163.050888 409.262787 164.058472 71.712067 165.069366 46.016953 175.050873 98.086159 177.066254 105.094765 186.12854 171.168045 187.050217 296.441681 188.055298 81.16214 188.142975 188.738449 189.064682 160.646545 190.07254 84.515099 201.065475 63.803623 202.158966 362.174683 203.080811 152.651443 203.163589 145.096527 210.094635 100.235107 212.143204 1656.071533 214.08403 61.911858 215.082855 25.09973 226.084793 76.970734 229.099274 239.802353 240.085403 42.454205 241.09787 390.457611 242.100983 69.535583 243.11499 51.565723 255.101486 35.539829 255.112823 752.782654 256.131012 67.621567 257.130707 56.394379 267.112762 131.772003 268.111664 49.24081 268.119385 43.555374 269.129791 470.444336 270.131561 76.44529 271.141998 98.779449 284.139618 4107.162109 359.170868 132.55722 374.187256 251.976318 376.201874 8158.48291 378.844147 42.587791 END IONS BEGIN IONS TITLE=CCMSLIB00016269587 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=9-Aminocamptothecin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4cccc(N)c4cc3Cn1c2=O INCHI=InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3 INCHIAUX=FUXVKZWTXQUGMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269587 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269587 SCANS=5705 57.033985 256.375824 143.059555 32.273251 157.077332 40.31366 158.081039 102.959625 182.076218 32.663822 183.079422 1755.821045 183.09343 69.449707 193.074051 68.570274 196.085709 282.099823 198.098785 55.691654 219.088699 107.815979 220.087708 203.603577 220.099609 67.855225 221.086258 36.743103 221.100677 119.027573 221.109985 54.18718 224.083008 68.940849 233.094788 40.142288 234.101654 342.366089 235.109695 1817.903076 235.126328 67.142754 247.107285 44.05439 250.098083 144.396011 261.126678 93.086655 262.09845 239.916626 263.095886 80.277016 263.105377 1203.98584 264.114471 1606.359985 264.149658 79.641502 274.132324 114.387939 274.137177 57.804581 275.11911 83.184608 276.110779 41.191235 276.149963 179.07933 278.088562 84.63385 279.098907 147.160263 289.08493 79.838821 290.093262 406.664368 290.13031 184.26825 291.106964 71.258217 292.144165 934.590637 303.117432 84.841629 304.109283 27.472017 305.113739 80.92083 306.087891 136.308899 306.126373 79.623878 308.141937 170.788345 318.122437 744.752686 320.091492 58.471836 320.1203 67.543724 320.139862 15979.210938 320.164246 63.137836 321.161041 75.028358 321.335083 15.310801 321.414886 13.812707 334.081482 54.868996 335.089783 1145.484131 335.106171 75.508743 336.100922 69.182068 336.135559 161.014465 346.114746 104.146126 346.122772 75.774765 364.129578 5365.003418 364.153931 32.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016269588 PEPMASS=390.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BACE1-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)N=C(N)OCC1(F)F INCHI=InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27) INCHIAUX=DVMUZHLUMHPCGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269588 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269588 SCANS=5706 43.029499 891.881958 43.034195 70.029671 44.013081 494.03476 56.049393 68.252205 61.039642 5161.772461 61.046711 65.980385 65.021164 63.87513 76.017998 621.404053 83.027664 78.2547 89.019592 135.908676 89.038651 125.024742 96.02446 137.398788 99.021461 62.434013 100.057968 46.017548 102.046928 58.359474 102.965141 11.447577 103.029045 20779.0 103.041893 145.352036 103.426598 15.462888 104.023239 22.426111 104.701584 11.224993 105.044785 621.478149 106.046173 1151.082886 107.028374 109.010498 109.044594 388.134705 116.048355 88.491966 119.02932 160.496582 121.039391 8441.697266 122.048729 76.835663 123.0242 55.734818 125.064514 67.800293 127.033691 112.501617 130.041565 155.76413 130.065018 49.595165 131.024048 3574.908203 131.031784 49.712479 133.044647 6648.265625 133.05835 19.108061 134.041718 246.167816 136.05481 257.740417 137.039368 281.112885 140.046539 60.737171 143.029495 227.145859 145.025436 50.650234 148.05629 138.493347 149.034119 866.881775 149.043701 118.022682 149.052078 855.029419 151.033798 355.821777 153.05159 244.609833 160.054504 179.640976 161.039993 729.472229 162.034149 524.062256 171.046127 49.818623 175.063599 59.658443 176.075287 312.296875 178.045212 94.701683 179.053558 392.492584 179.060822 326.294983 180.062073 635.538086 181.045013 594.43158 182.034851 298.460571 188.027344 58.122738 191.040375 43.299854 191.060989 62.529114 199.060486 40.591816 202.074219 44.658161 203.062027 78.150284 208.034042 57.453224 211.04538 63.962311 211.065918 52.068607 218.070908 70.290688 219.057083 71.958702 235.063461 31.552906 242.07164 21.098877 243.076736 40.701744 246.069214 141.793823 248.060562 227.028976 248.065582 31.804537 262.07663 498.816803 263.063843 59.32373 265.087799 46.8353 266.072479 1647.938721 266.088593 23.113001 267.083099 55.905384 272.062988 57.117306 280.086578 80.587387 282.081177 281.606628 282.090607 49.940792 283.09967 1115.655518 286.081268 1006.393616 289.087708 802.984741 289.106873 33.89502 290.072784 12724.710938 291.100433 54.732986 291.674347 16.228142 292.068085 2880.35083 295.054993 40.279366 295.061188 24.464823 300.074615 923.19751 300.095245 220.596405 307.098328 105.386444 308.084625 122.476715 309.07312 46.422287 310.078888 2976.012451 310.105133 27.60751 312.074829 4141.799316 313.093994 27.704935 315.068665 322.247955 318.084473 1585.644531 319.073517 79.063995 328.089508 238.747406 328.112793 59.721294 330.085236 1000.092224 331.080109 69.43219 332.090363 119.077621 332.09433 708.490784 333.078247 100.721619 333.101807 37.90041 334.083099 50.385197 335.076782 45.062519 348.096283 149.680115 350.105011 1026.236328 351.103119 60.802662 370.109436 203.974197 372.105591 355.636597 390.117554 12657.863281 390.140137 57.510036 390.180786 31.607122 391.712555 16.034184 408.125824 75.543831 END IONS BEGIN IONS TITLE=CCMSLIB00016269589 PEPMASS=434.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alinastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21 INCHI=InChI=1S/C28H39N3O/c1-5-32-21-20-31-26-9-7-6-8-25(26)29-27(31)23-15-18-30(19-16-23)17-14-22-10-12-24(13-11-22)28(2,3)4/h6-13,23H,5,14-21H2,1-4H3 INCHIAUX=NPWTVYBPSXCRPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269589 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269589 SCANS=5707 41.038101 54.035084 45.033947 129.778839 57.069885 2046.561768 57.075733 102.782677 91.052383 27.381905 96.080139 160.709778 105.069389 174.974655 108.08049 46.121098 119.086533 66.97438 131.084579 202.2285 133.072662 109.60762 133.076477 297.416351 133.085007 40.241371 133.100693 16.622246 146.109573 150.60527 161.131439 206.52243 170.084061 39.408669 185.107437 174.709198 191.117004 91.313278 211.121628 28.66279 216.174362 71.986298 242.189682 1112.305664 257.164703 394.684174 274.19278 25.591326 286.189026 25.366245 430.457275 12.663548 432.297455 372.028137 432.306274 275.317535 434.31723 6049.199219 434.350677 50.579899 435.092041 14.584937 435.473114 22.593937 436.332458 36.38427 438.007599 14.341477 END IONS BEGIN IONS TITLE=CCMSLIB00016269590 PEPMASS=480.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL276283 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C25H22ClN3O3S/c26-18-8-9-22-21(14-18)29(25(32)33-22)15-23(30)28-12-10-17(11-13-28)24(31)27-20-7-3-5-16-4-1-2-6-19(16)20/h1-9,14,17H,10-13,15H2,(H,27,31) INCHIAUX=XZUXWKRYXZVLTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269590 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269590 SCANS=5708 42.033684 164.050491 55.053658 97.051254 84.080925 2956.513916 84.088547 110.237312 94.065399 674.96283 112.075661 7418.06543 112.083923 197.999222 134.005737 234.168884 143.075363 162.422958 144.080383 521.294495 169.982437 7477.316895 169.994003 247.706879 170.977005 64.915428 171.979568 691.99585 194.096344 883.998779 197.935242 40.457973 197.977264 12565.704102 199.974365 1609.1604 225.971878 6971.847656 227.968765 1372.571777 237.138901 96.474884 255.149796 1623.932739 309.048401 126.982826 337.042328 264.423889 END IONS BEGIN IONS TITLE=CCMSLIB00016269591 PEPMASS=342.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NBI-31772 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2cc(O)c(O)cc2)n1 INCHI=InChI=1S/C17H11NO7/c19-11-2-1-7(4-12(11)20)16(23)15-9-6-14(22)13(21)5-8(9)3-10(18-15)17(24)25/h1-6,19-22H,(H,24,25) INCHIAUX=ZCMFEWUYBFMLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269591 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269591 SCANS=5709 148.040512 120.913208 160.03923 576.266724 204.029709 527.281311 222.048813 90.934105 240.06636 463.104492 268.060364 1139.653931 296.055878 706.612183 END IONS BEGIN IONS TITLE=CCMSLIB00016269592 PEPMASS=414.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL226384 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC1CCNCC1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C18H19ClF3N5O/c19-12-2-1-3-13(8-12)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-11-4-6-23-7-5-11/h1-3,8,10-11,23H,4-7,9H2,(H,24,28)(H,25,26,27) INCHIAUX=RECFRHNZTBDDOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269592 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269592 SCANS=5710 69.069603 407.922607 98.096161 10021.894531 115.123291 918.810608 273.000854 57.359432 300.014557 25789.765625 302.034149 122.227104 397.101715 170.759613 414.129272 1445.169434 END IONS BEGIN IONS TITLE=CCMSLIB00016269593 PEPMASS=553.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163173 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCn1nc(C(=O)NS(=O)(=O)c2ccc(C)cc2)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2 INCHI=InChI=1S/C26H32N8O4S/c1-6-33(5)26-29-21-22(25(35)32-39(36,37)19-10-8-17(3)9-11-19)31-34(14-15-38-7-2)23(21)24(30-26)28-20-16-18(4)12-13-27-20/h8-13,16H,6-7,14-15H2,1-5H3,(H,32,35)(H,27,28,29,30) INCHIAUX=FVVUEBHGKPZRDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269593 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269593 SCANS=5711 45.033447 3706.727051 58.028275 180.660934 58.064842 317.730408 59.049076 272.23114 65.03875 188.550034 73.064621 915.223206 80.048393 168.627563 85.075386 282.835236 91.055511 766.716125 92.049103 3589.661377 94.040558 175.037064 94.064713 606.456238 107.07106 129.635803 108.054802 159.729767 108.067719 417.756897 108.081192 170.771408 109.075554 1097.538086 110.059265 1467.008911 119.059723 854.403931 121.075325 177.322769 122.071053 224.19516 123.066772 129.817154 132.066315 160.260162 133.051178 248.642273 133.076035 331.230713 134.070312 1512.465454 134.083252 134.529907 135.092163 187.242706 136.075378 389.945587 143.061035 266.91684 146.07077 450.230499 147.064026 193.858612 148.060303 126.212891 148.072174 104.614372 148.086456 491.255859 149.070084 171.112579 150.098572 124.195763 155.016327 145.35675 158.069626 555.097351 162.075531 205.569016 162.089462 100.742706 165.068863 115.19136 170.070663 619.171753 171.063431 111.32373 172.0867 376.446777 175.063248 162.10881 175.07309 201.732422 175.097504 430.487396 176.119568 135.049759 177.115112 149.648178 185.081345 109.343651 186.075867 132.365906 186.0896 1058.036255 186.105972 105.899681 187.071945 444.46225 187.097778 2275.765137 193.096252 510.483429 197.083267 281.910736 198.066895 1167.860962 198.077377 301.707367 198.089371 146.444901 199.095505 102.568695 200.082565 759.777832 200.094543 168.1035 203.10321 505.343658 203.129349 229.433502 215.128769 3232.596924 216.111298 129.970612 220.11734 216.55603 224.092697 127.652084 225.088959 120.052681 225.099823 177.171951 226.108185 247.333679 239.106583 182.947128 239.115112 191.564789 240.122375 126.614304 248.148941 151.455841 251.094238 127.523094 251.103745 324.376099 252.105515 128.620895 252.123215 97.938232 253.105164 102.349915 253.116669 181.060089 254.117142 126.221466 254.141785 200.950333 255.134445 608.047852 264.100739 121.901901 265.152039 392.023041 267.121368 198.947479 267.135742 594.101929 279.123138 613.638306 280.130096 1047.736816 281.148621 420.494659 282.134949 326.557526 282.148071 331.980927 283.154022 109.317474 283.165405 157.268082 296.161804 171.22348 297.165894 193.059647 308.147766 122.075195 308.162079 2964.352051 310.1409 6329.836426 321.155365 235.038116 325.126678 124.211075 328.153229 190.274948 329.152802 147.507355 335.172333 248.329468 336.156128 16006.942383 336.175049 109.875999 338.157288 182.069931 354.166656 3007.54834 354.188934 117.444054 354.205322 98.523834 356.219666 484.199493 369.17746 156.304886 381.214935 1982.380737 382.166138 181.799866 382.198608 91806.023438 382.221863 3565.478271 382.778534 180.525162 400.209198 14756.296875 400.237061 125.360771 553.233887 2473.891357 END IONS BEGIN IONS TITLE=CCMSLIB00016269594 PEPMASS=554.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DU 1777 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21 INCHI=InChI=1S/C26H37N5O7/c27-12-4-3-8-18(29-23(34)17-7-5-13-28-15-17)24(35)30-19(10-11-22(32)33)25(36)31-20-9-2-1-6-16(20)14-21(31)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H,29,34)(H,30,35)(H,32,33)(H,37,38) INCHIAUX=NDXIQTFRXMWLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269594 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269594 SCANS=5712 192.099945 293.346008 303.13092 132.554657 357.163544 39.689362 367.137421 129.55188 385.147339 651.569641 554.254944 674.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016269595 PEPMASS=391.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2886721 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC1=NC2(c3c(F)ccc(NC(=O)c4ncc(F)cc4)c3)COCC2CS1 INCHI=InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25) INCHIAUX=NIDRNVHMMDAAIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269595 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269595 SCANS=5713 43.029331 589.960754 44.979584 168.340149 57.058102 50.415981 59.990166 212.34137 66.032372 75.928299 71.990112 46.018524 73.010094 1791.031128 75.009262 172.53804 76.018044 1499.070679 77.016586 1851.392578 78.032227 41.319275 85.010948 97.709 86.040009 113.604233 94.025932 50.537346 95.937096 91.713242 96.024139 70069.210938 96.035789 1294.109497 96.30851 108.574608 96.314766 84.196564 96.754707 66.100609 97.021019 51.535732 98.039932 3416.528564 100.860672 65.4804 101.016762 1063.105957 110.039581 325.430939 113.018158 87.442352 114.013084 45.330215 114.034637 13645.601562 114.045937 151.629501 115.053207 185.48201 117.069481 124.366608 123.03566 85.372185 124.019089 23663.746094 124.031898 224.396652 124.056107 69.704361 125.041946 75.665268 127.045914 44.018333 127.053528 747.283875 131.049011 84.052635 133.045425 175.719833 135.023453 103.238541 135.047501 256.873871 139.996994 212.594482 142.030106 2744.351562 142.043869 58.726772 143.073471 197.371368 144.0793 153.74736 145.0457 203.759949 145.06459 449.344116 145.077316 89.348076 146.051804 1717.121216 148.055664 1481.937744 149.040771 104.947418 150.035645 45.179859 155.060669 281.512054 162.047943 469.799347 162.070358 698.513123 164.014465 66.277649 164.087006 401.744141 170.058517 270.216125 172.056824 2124.387695 174.070999 826.073975 178.087234 68.338509 180.028183 45.185913 190.066574 92.305748 191.073593 101.911781 192.085083 90.504074 208.059647 92.735573 218.062637 47.509277 235.065186 45.767857 246.060211 127.685837 247.066986 569.926025 249.083298 208.813812 254.065247 40.990932 255.068726 104.281288 255.073685 65.463219 257.049835 91.211929 257.088531 96.189133 261.045441 526.665527 267.073273 377.823486 267.092224 861.995605 269.088379 12909.844727 270.071136 68.599808 270.082123 68.330444 271.067596 553.433472 275.048798 99.902641 275.062378 63.571712 277.075562 104.233353 282.057892 144.779678 284.101105 56.997169 285.083252 670.574524 287.083466 103.344902 287.091095 123.158188 287.099152 6469.403809 287.124359 50.913815 293.055786 203.672592 293.064819 70.398926 294.05954 83.408989 296.101501 46.94875 297.083374 4031.249023 297.096313 63.791214 298.072479 45.075928 299.071991 64.151367 301.061005 644.772888 302.111938 213.6604 303.076813 115.703659 303.093658 895.705322 303.113647 42.347763 313.060638 1120.066162 313.082581 39.699863 314.102814 54.244831 314.112152 77.978287 315.09314 2613.928467 315.111328 63.764175 319.07135 1534.633301 329.054749 124.468254 331.071594 1535.12854 332.070984 209.326508 332.1203 142.858505 347.085388 55.75349 349.082245 1330.231323 356.063965 247.916412 357.068787 58.466351 361.090973 67.20089 373.096619 162.111572 374.073608 103.579704 375.082214 76.945335 391.103485 4958.174805 END IONS BEGIN IONS TITLE=CCMSLIB00016269596 PEPMASS=410.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Verubecestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(N)=NC(C)(c2c(F)ccc(NC(=O)c3ncc(F)cc3)c2)CS1(=O)=O INCHI=InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25) INCHIAUX=YHYKUSGACIYRML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269596 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269596 SCANS=5714 43.028748 349.776733 56.048977 133.315491 57.04451 5157.266602 72.055176 1250.555786 74.070999 5783.741699 76.017601 525.152466 96.023979 33358.238281 96.035088 292.754272 96.599754 25.258532 96.922409 26.182991 97.021797 129.517075 98.039368 1410.798218 103.054642 171.915573 109.045525 170.503723 112.087402 85.652138 114.034714 7908.55127 114.047058 155.264328 121.029671 97.988892 124.019257 7465.518555 124.030678 45.095608 130.065231 257.283875 133.044922 4486.75293 141.016174 77.876472 142.029602 936.805969 145.051559 107.051399 146.083389 39.602238 148.055344 210.878036 161.050751 151.409653 165.047119 67.459541 165.062668 138.327698 167.051529 74.586418 176.015274 82.566353 176.050766 222.339539 193.078522 76.353577 203.057724 38.967216 207.091736 241.550766 225.082581 94.570816 228.06282 332.936951 232.0849 146.646194 232.092209 135.133881 235.141602 43.261189 245.086487 134.824203 249.105194 28.081486 249.115601 774.271057 252.092972 107.170715 253.078201 358.900726 255.072922 8298.577148 266.107971 116.546104 272.098633 34.812405 273.083649 5583.547852 273.098694 151.14679 275.10022 2132.343994 276.093597 307.535828 289.079468 92.10984 289.1008 2393.760498 290.095062 48.117748 291.115112 356.39209 304.12558 2052.745361 304.138245 53.800056 311.109833 1070.874634 312.102875 107.301834 313.078979 115.695923 313.097961 61.33757 315.095551 110.463104 319.034668 5907.734375 319.056183 17.147099 329.121979 1889.059326 330.118713 99.132462 336.063324 280.687317 337.044983 5668.820801 346.139191 17.772602 346.147614 1872.428955 350.076752 439.292419 354.071594 510.590698 368.087006 811.276917 393.084442 133.562271 394.084137 81.710243 410.109711 7081.333496 END IONS BEGIN IONS TITLE=CCMSLIB00016269597 PEPMASS=421.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=COH29 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nc(-c2cc(O)c(O)cc2)c(-c2ccccc2)s1)c1cc(O)c(O)cc1 INCHI=InChI=1S/C22H16N2O5S/c25-15-8-6-13(10-17(15)27)19-20(12-4-2-1-3-5-12)30-22(23-19)24-21(29)14-7-9-16(26)18(28)11-14/h1-11,25-28H,(H,23,24,29) INCHIAUX=LGGDLPSXAGQFSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269597 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269597 SCANS=5715 53.036884 69.539146 81.033188 357.173126 107.012856 40.309113 109.027878 555.485718 117.056999 79.30249 127.038002 75.196884 137.023026 4473.934082 137.034897 372.652252 138.017838 46.971649 153.068542 56.030998 180.079163 52.713394 181.06543 27.75667 197.043045 165.63797 208.076538 39.898266 225.03627 113.252151 226.085999 114.073112 285.057343 22.636885 285.069244 5691.472168 285.089508 75.247025 286.066895 321.411438 421.082214 24.259661 END IONS BEGIN IONS TITLE=CCMSLIB00016269598 PEPMASS=559.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL904386 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C33H29F3N2O3/c34-33(35,36)26-14-10-24(11-15-26)28-8-4-5-9-29(28)31(39)37-27-16-12-22(13-17-27)23-18-20-38(21-19-23)30(32(40)41)25-6-2-1-3-7-25/h1-17,23,30H,18-21H2,(H,37,39)(H,40,41) INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269598 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269598 SCANS=5716 42.03368 471.478424 51.023514 41.126831 53.039284 90.573647 55.054066 912.551453 55.059647 45.388916 56.049381 3704.726562 56.055107 46.70652 56.059906 54.682873 57.057171 326.320435 57.0625 51.214012 57.069965 39.822704 65.038689 227.588257 67.053619 120.976196 68.049538 2289.994629 69.056534 128.667831 77.038361 1474.081787 78.966118 49.2062 79.0149 30.819036 79.032654 28.176844 79.043312 32.62225 79.053864 14815.082031 79.060768 64.95694 79.065521 70.16317 79.068634 29.970837 80.046143 44.082989 80.064438 27.178709 80.075829 33.320656 82.064774 2116.057373 83.061394 48.771496 83.083847 63.992405 83.914101 39.011795 84.067039 75.038223 84.080322 8858.369141 84.086769 37.633522 84.09211 110.763588 91.054001 6959.946289 91.065437 64.931267 95.049324 63.805859 96.052071 40.758598 106.065796 61.92178 107.016052 28.615452 107.04026 64.752449 107.048927 18973.935547 107.055458 111.975372 107.062057 181.997604 109.051575 51.047619 117.069763 74.94075 118.065155 397.074249 120.08017 311.990021 124.05278 29.618612 125.059898 36.062927 129.069931 67.166344 130.078079 45.717472 131.086853 113.793488 135.031219 31.126051 135.043747 14295.370117 135.05864 71.703209 143.08551 36.376869 146.06076 89.195946 146.096268 499.188232 152.060425 112.957748 158.097458 33.398849 164.069641 157.987854 172.110962 65.776772 190.08934 54.659492 201.052414 350.288483 216.102066 88.955063 217.105331 26.578865 218.117142 1123.879883 229.045776 78.036621 233.056915 28.686485 249.0522 3040.353027 249.074356 46.17635 322.103577 71.654488 323.10257 46.47477 330.131775 26.783731 342.096008 31.199936 342.108795 779.839172 350.129944 38.890945 350.136444 346.240387 351.130524 68.662712 354.112732 28.885656 355.114807 28.482227 368.12561 6321.34082 368.144775 95.629135 369.15451 32.704895 380.127625 41.583038 381.13092 131.101532 382.14151 309.363373 383.137238 27.461342 385.16925 89.840981 385.176758 57.053902 394.137756 73.433365 394.144348 87.211937 395.148895 309.128845 405.163391 37.372265 405.17807 448.406158 409.148895 36.628292 423.16748 779.887634 424.166351 26.472561 425.169312 29.476244 425.184021 12037.092773 425.20224 77.63414 425.210236 50.392921 426.144073 31.872894 426.206116 73.537621 427.209442 59.859978 458.171265 49.41748 459.173584 49.725273 484.190216 55.997612 491.210022 66.209305 491.219238 43.88176 492.21521 37.139103 513.187012 38.667885 513.197998 63.086849 513.2146 9457.862305 513.238403 34.56078 513.268494 26.279041 514.191956 35.865028 539.216919 45.165157 559.196228 220.227142 559.220276 8794.850586 559.238953 66.298355 559.257629 61.12899 561.204346 46.921486 END IONS BEGIN IONS TITLE=CCMSLIB00016269600 PEPMASS=388.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=158089-95-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O INCHI=InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3 INCHIAUX=HFWZBWTWCKQUCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269600 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269600 SCANS=5718 72.078659 106.0 138.611237 11.0 180.609497 11.0 356.132416 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269601 PEPMASS=446.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selonsertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1 INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33) INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269601 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269601 SCANS=5719 41.03624 71.714111 43.027042 150.006836 55.052814 195.676392 63.022015 74.190331 64.017677 46.149303 65.037697 68.35099 67.028259 122.689682 67.040756 445.233795 80.049049 970.211975 81.056595 2614.251709 81.067177 46.117672 82.057045 93.537498 90.033707 153.935974 91.029266 89.920364 92.047516 62.201008 93.04351 47.444138 94.028969 88.761871 103.028488 126.346512 107.029411 185.067215 107.060631 251.156693 108.036598 71.614342 108.043953 198.985306 109.04351 126.287613 115.053429 67.303055 117.044243 141.763184 117.057373 56.336857 118.040138 539.066467 123.063019 44.515862 124.055351 52.361034 128.05098 77.811935 129.044083 103.670868 131.057312 56.725983 133.041641 58.23362 133.062073 62.215542 134.039841 74.937607 135.048325 136.316162 135.054932 156.262238 136.055283 265.53302 141.071106 80.137642 145.051041 13920.844727 145.065353 140.794205 146.044876 102.949013 146.062119 76.342453 147.04686 58.44957 148.056442 1322.579346 148.063721 52.564163 149.06456 73.139633 154.062988 60.598534 159.067474 73.08123 160.057495 69.684509 161.077347 80.31382 162.035583 255.620209 162.077957 473.601105 163.061508 3962.390381 163.073746 55.749817 167.070694 90.856873 168.081009 293.489563 172.05571 92.800369 173.064011 239.472458 174.058762 199.574982 175.065765 52.020874 175.082428 71.72818 177.079636 76.181679 179.059494 56.016514 185.084122 77.509239 186.058212 113.132645 186.074997 66.694748 187.066193 181.539688 187.077148 54.149822 188.05484 162.134644 188.08844 159.961029 189.082764 142.639984 190.10463 53.342674 195.088196 61.914963 195.094543 91.136726 200.073792 237.706482 213.086517 43.81134 214.091354 622.678284 215.098038 2266.180176 217.114014 2590.14502 221.068268 51.148178 226.103302 57.572903 226.110413 126.931793 230.122726 45.460743 242.109299 177.532227 243.093597 4144.116699 243.112549 79.581505 247.071609 48.743271 248.083984 174.339828 276.09079 85.172401 278.086304 55.03318 303.099121 85.665352 323.103912 68.970024 328.129486 84.213692 328.136566 83.470619 329.134521 102.991402 329.142487 60.779709 341.128571 60.3521 356.125092 54.52882 356.152893 779.948914 358.14502 72.331955 362.141022 251.25238 367.128906 51.060322 376.133911 78.284378 376.15152 160.031982 376.159851 56.26091 377.157471 63.671604 384.157532 7213.780273 384.182434 46.459267 386.153168 5257.23877 404.087677 50.153233 404.131744 50.528488 404.140594 178.881775 404.164124 44766.085938 404.187531 445.844818 405.3479 43.311241 405.581177 48.729652 406.153198 68.298592 426.204407 135.770294 446.21048 978.770813 END IONS BEGIN IONS TITLE=CCMSLIB00016269602 PEPMASS=316.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMBUTRAMIDE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)(CNC(=O)CCCO)c1cc(OC)ccc1 INCHI=InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20) INCHIAUX=LMBMDLOSPKIWAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269602 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269602 SCANS=5720 22.594585 11.0 36.075951 11.0 342.515808 11.0 584.436279 11.0 637.214661 11.0 685.727417 11.0 728.115601 11.0 1028.826172 11.0 1150.90979 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269603 PEPMASS=337.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)- [CCS=187.072]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(C)(C)CSc1nc2ccccc2cc1-c1ccccc1 INCHI=InChI=1S/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3 INCHIAUX=ARPRLCXPAGXBRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269603 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269603 SCANS=5721 33.62949 71.84742 44.04771 2210.018555 44.054996 35.124386 46.063805 173.047256 48.696426 21.424971 53.037476 77.925911 55.052845 1819.769165 56.048985 59.129719 58.063339 338.964661 70.064102 988.22644 84.080284 782.406616 85.087944 6296.78125 85.095535 60.418159 86.048256 57.901192 86.088531 29.225788 100.103691 102.63649 100.111839 20192.146484 100.121513 180.277176 100.693092 24.476477 100.903259 27.033648 100.978943 21.583746 100.990105 14.095582 130.065536 82.814835 176.061401 86.365234 177.069885 158.300827 178.066147 47.556469 181.087814 24.698219 203.072708 287.192139 204.080948 2088.786377 204.093277 37.500942 204.103439 70.731201 204.778946 11.485115 206.096817 115.46199 216.081879 136.241043 217.088394 136.907974 218.08931 79.778099 218.099579 73.375793 222.090881 105.610535 230.098953 175.233826 231.10141 79.045853 236.053238 12626.944336 236.071533 124.06356 236.887817 12.005462 238.049774 97.314384 243.105484 355.711731 244.107666 399.886658 244.11319 108.498184 248.052185 50.761848 249.060516 801.826721 250.07724 42.789242 258.128357 530.498901 259.125885 56.011364 276.091888 34.78458 292.057831 66.888985 292.078857 79.151627 292.097382 62.355377 292.116272 41045.359375 292.135956 317.908936 292.611908 16.731623 292.62265 16.593569 293.108948 146.712967 293.363739 31.91847 293.435944 15.719043 293.728516 10.446137 293.741211 24.308678 294.102142 46.377659 294.11322 556.307556 END IONS BEGIN IONS TITLE=CCMSLIB00016269604 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OXANDROLONE [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3 INCHIAUX=QSLJIVKCVHQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269604 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269604 SCANS=5722 69.068588 44.770988 79.053093 86.380241 91.053543 88.527229 93.06926 52.641232 119.084167 45.765091 END IONS BEGIN IONS TITLE=CCMSLIB00016269605 PEPMASS=307.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OXANDROLONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3 INCHIAUX=QSLJIVKCVHQPLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269605 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269605 SCANS=5723 39.020393 46.018265 41.037201 132.579666 43.015976 149.581329 55.052853 588.583496 59.048313 27.551481 65.037415 84.091385 67.053291 796.582825 69.06929 150.288696 71.048965 139.090286 77.037834 538.828064 79.054039 1049.931152 81.069077 1141.761108 83.08606 107.616554 85.064049 27.297945 91.05378 1157.244263 93.069244 2554.950439 95.085167 1203.027954 95.092506 87.729279 97.063751 202.151016 103.053337 28.866488 105.069527 1141.651489 107.085381 1469.074585 107.093513 47.776451 109.065353 53.675373 109.101021 442.787506 111.081673 107.297157 115.054337 48.389763 117.070549 157.020081 119.085556 997.141479 121.067116 46.167183 121.101303 1076.233643 123.115753 158.046738 125.096451 33.342316 128.060898 46.481831 131.085663 507.268768 133.101242 469.971313 135.080307 85.220985 135.116608 497.710083 142.0784 37.885517 143.085739 178.004959 145.101471 184.353363 147.116699 397.987671 149.132294 253.723877 153.091232 85.164268 155.085571 43.096741 157.101746 275.070801 159.116714 211.729645 161.132355 76.637321 163.11203 63.530964 163.146881 31.282381 165.091064 58.210133 170.111084 30.812473 171.114914 93.14492 173.132355 185.147202 175.147705 104.460609 179.104874 39.468502 182.12532 18.47846 183.116928 53.005066 185.131058 120.529861 187.148788 177.168457 189.163528 121.294876 189.172043 41.558083 193.121841 73.454155 197.136871 51.450432 201.164124 77.904869 202.132507 26.980236 211.149155 34.189522 213.164536 197.421829 215.144119 95.253983 219.13916 36.540211 219.171524 31.561584 225.160858 30.777437 227.178665 51.092625 229.194489 265.635681 231.173904 45.35471 243.213715 61.275299 247.211441 36.657581 253.193008 80.810493 253.196884 122.03009 271.206146 214.360474 289.213135 18.644205 289.218567 126.664452 END IONS BEGIN IONS TITLE=CCMSLIB00016269606 PEPMASS=580.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL203867 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C29H31F6N5O/c1-18-8-6-7-9-22(18)24-23(17-36-26(37-24)40-12-10-38(4)11-13-40)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3 INCHIAUX=XBFMATCYYBERSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269606 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269606 SCANS=5724 42.032196 142.008102 58.063946 611.653381 84.080238 698.71759 135.080063 57.255543 213.11171 77.515404 225.112534 324.501678 227.130386 87.38282 228.115448 414.646973 239.127594 256.053986 255.062271 367.490387 282.174805 103.836967 296.18634 62.175789 338.097382 78.116203 523.172729 115.991737 523.193298 10306.160156 523.214844 118.784607 523.246704 65.849159 524.386597 30.837658 525.525818 17.46595 537.212402 50.052261 538.213928 62.319305 551.224609 191.770142 578.237305 64.49968 580.250427 5915.188965 580.273682 118.514473 END IONS BEGIN IONS TITLE=CCMSLIB00016269607 PEPMASS=314.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=191219-80-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(cc1)c(-c1cc(Cl)ccc1)nc(=O)n2CC INCHI=InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3 INCHIAUX=MNHXYNNKDDXKNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269607 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269607 SCANS=5725 51.021545 123.175781 55.053913 88.74527 56.048508 587.240784 66.03334 75.214363 77.038147 1443.567993 78.033188 269.623474 79.053932 1544.592529 83.087524 59.697803 91.041298 112.486092 94.066345 216.132645 101.061508 58.638607 104.04937 3582.336914 106.053001 107.672562 106.064369 789.816895 109.100502 164.880646 110.999245 577.940491 121.065125 70.282539 121.076218 443.618652 121.102005 67.057549 125.016823 65.148155 131.060425 1276.126343 134.048859 189.61232 138.010498 1780.680298 138.994705 624.554199 140.008636 208.547668 149.070908 521.057922 153.056961 82.602287 153.070297 206.259338 165.070908 109.167709 166.071793 105.14502 167.071243 187.91597 174.065506 1024.81189 179.058594 71.341133 180.066803 139.661469 180.082077 220.914902 181.088943 96.320732 190.06163 105.024788 192.069427 233.737396 193.074966 707.126038 200.027054 75.56778 206.084564 124.743622 207.093475 220.398483 208.098343 97.051826 211.083267 160.535126 216.059021 30.269369 222.102341 110.259567 226.030075 22.236547 227.037308 232.710922 227.048569 126.73172 228.045547 1390.872681 231.034424 142.439148 233.091537 201.486389 235.07045 60.759037 241.049896 80.343254 242.049194 36.39677 243.067505 1453.6604 268.063965 768.984131 270.043823 475.448639 270.065277 77.88694 271.034027 78.396301 271.0513 1871.731689 285.06665 68.892578 286.049286 57.629444 286.074402 66360.296875 286.094971 710.086121 287.562195 19.420122 287.887756 17.522409 288.046448 68.770622 288.082367 246.86525 299.082581 48.606438 314.105804 19587.328125 314.129272 25.972736 314.623138 15.113925 315.120605 153.144012 315.144318 37.016533 315.387909 19.769371 315.584991 51.506344 END IONS BEGIN IONS TITLE=CCMSLIB00016269608 PEPMASS=298.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dymanthine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCCCCCN(C)C INCHI=InChI=1S/C20H43N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h4-20H2,1-3H3 INCHIAUX=NAPSCFZYZVSQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269608 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269608 SCANS=5726 39.020123 295.06311 41.036777 496.067902 43.052307 549.250916 57.068703 763.774414 58.063847 1006.755249 71.084541 324.289642 156.174057 202.647232 158.189163 907.950317 184.204773 168.740463 186.221542 1319.261353 298.346619 4872.448242 END IONS BEGIN IONS TITLE=CCMSLIB00016269609 PEPMASS=339.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=idebenone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O INCHI=InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3 INCHIAUX=JGPMMRGNQUBGND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269609 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269609 SCANS=5727 41.036705 1164.069092 46.582954 108.258026 53.037018 699.686646 55.015461 247.013458 55.049656 97.17836 55.05283 2638.846191 65.037613 278.164307 67.016182 160.385666 67.053108 1994.873657 68.996727 330.476471 69.032578 777.688538 69.069084 1163.716309 71.047958 20.033136 76.971802 77.534996 77.037781 2227.807129 79.053398 2565.051025 80.069527 66.277695 81.069191 2014.672852 83.012238 383.168884 83.048737 1236.856323 83.084435 336.564301 90.047112 97.56739 91.053802 2889.830566 93.069504 1312.611816 94.040642 690.79895 95.085228 1202.185913 96.056335 163.851761 104.062233 188.964096 105.069176 1125.543823 107.049126 1371.819458 109.101997 245.777924 111.043991 4813.222168 115.05497 441.880707 117.070381 391.930054 119.048859 626.871155 119.085266 285.221558 121.028503 408.533752 121.064621 2088.221191 123.043762 445.516998 123.080551 2712.434082 124.05088 1496.635498 127.077797 481.947937 127.110001 181.278641 128.061386 438.45105 129.056091 126.935173 131.04892 435.987915 133.06572 722.92804 133.100555 74.651192 135.044281 676.7547 135.081909 583.43396 136.051956 3845.005371 139.038773 1675.590454 139.075806 600.665588 142.077042 96.608101 143.083939 133.11235 145.06398 550.711975 147.044662 855.086121 149.058701 954.462463 150.032455 204.304642 151.07547 3263.304688 152.045898 612.324585 153.062897 103.880104 154.062424 7739.195801 154.079987 109.918411 156.039932 62.437378 159.043213 153.559677 159.08046 488.617706 161.057648 355.0177 161.095367 575.45166 163.075409 570.056824 164.045883 1096.849854 167.033798 312.469055 167.071655 619.141296 167.086121 76.145866 169.085327 3342.409668 173.060745 325.967529 173.096069 337.861176 175.039017 248.661346 175.074631 22.503302 176.081665 353.778839 177.054474 1777.674683 179.035019 147.127655 181.047775 113.953369 181.085159 1774.296631 182.057358 3947.960693 187.07515 162.228012 187.14798 97.430565 189.054718 178.945862 191.070343 1441.092163 197.080811 21338.216797 201.089935 195.138672 205.086914 223.382858 205.156693 76.983788 207.06398 236.446243 207.101395 513.752747 211.091629 202.049759 219.09964 192.12027 229.157379 217.198746 231.168961 81.086205 237.112213 75.335899 261.152008 132.975143 261.18457 768.734924 289.180023 1543.343506 304.187469 69.69902 END IONS BEGIN IONS TITLE=CCMSLIB00016269611 PEPMASS=370.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nicainoprol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cnccc1)CCC2 INCHI=InChI=1S/C21H27N3O3/c1-15(2)23-13-18(25)14-27-19-9-3-6-16-8-5-11-24(20(16)19)21(26)17-7-4-10-22-12-17/h3-4,6-7,9-10,12,15,18,23,25H,5,8,11,13-14H2,1-2H3 INCHIAUX=AUIHHZBJBKRDIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269611 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269611 SCANS=5729 38.01289 61.929485 39.020573 273.278015 41.037151 465.59259 42.031651 62.225662 43.052681 723.065125 44.048187 297.504059 50.013901 138.393845 51.02177 759.311768 56.048439 13364.360352 56.0569 126.535461 57.031712 186.431213 58.064301 1119.880493 71.084549 78.258881 72.04348 340.949402 72.080223 6935.77002 72.089485 122.013107 74.059486 9259.834961 74.067009 58.460907 78.033318 21845.0 78.044151 304.827118 79.053841 78.677666 80.049255 958.908936 82.065231 67.497826 84.08223 104.500496 91.054054 197.634613 93.056358 77.062805 94.064156 96.641632 96.043907 79.9869 98.096252 6964.824707 100.11174 1691.98938 103.05397 533.086365 105.069412 462.88092 106.028557 36504.0 106.039406 196.638016 107.025063 308.244843 107.047363 75.863449 107.059662 70.139069 108.044464 1250.953613 108.050674 60.717342 114.091797 500.477264 115.05323 347.167572 116.10672 28417.283203 116.119492 138.777954 116.127563 33.807095 116.694481 32.107643 116.826073 26.051847 117.057808 826.293152 117.069611 92.781349 117.102379 232.857529 119.086525 43.591648 120.043457 81.846718 120.081688 129.817154 122.060966 1131.460571 122.072914 60.802189 123.056404 149.844452 124.039055 7022.436035 124.048126 70.668205 125.034012 27.647686 128.061249 45.562279 130.065323 2385.326416 131.04863 799.820557 131.08078 38.762894 132.038101 30.375782 132.043228 134.024002 132.072693 38.687222 132.080795 2020.383057 132.092606 34.220989 133.050644 263.876801 133.064865 567.210815 133.079773 76.56295 135.047546 45.307095 135.05574 937.854004 141.069519 66.713058 142.063721 226.125809 143.085846 41.721138 145.065292 65.145523 145.088455 120.487328 146.061234 410.492767 146.096497 590.793396 148.075699 2529.405273 148.087677 121.300285 149.083359 4589.306152 150.082321 97.564651 150.10881 56.980736 157.089722 61.249619 158.06279 177.369797 158.087372 60.060959 158.09642 6818.214844 158.105988 60.735497 159.067154 95.481956 160.0755 2864.928955 160.111832 176.664108 161.070221 94.016617 162.091629 439.082672 164.070801 83.338501 170.095978 790.305481 172.074692 74.414246 173.083862 2215.789307 174.079971 72.333763 176.106018 361.319702 179.081818 1629.743286 186.090607 495.088593 188.106628 9035.089844 188.128342 54.812489 188.992783 28.538576 189.100555 115.379883 191.093796 72.204185 192.102386 477.124268 204.102295 76.70385 205.105881 131.57811 205.112122 35.564186 209.069138 51.904652 221.128754 1366.709717 226.104965 51.138435 237.102036 202.197189 245.163422 95.148178 246.162857 36.126797 246.172714 38.920475 249.102386 53.897263 250.110992 29.083292 251.116364 90.077347 252.121841 36.870831 254.105667 141.963593 255.11319 2961.766113 255.131577 81.578369 256.11142 94.634514 263.119934 121.297546 263.175171 905.298767 265.13269 89.694077 267.111023 138.932358 268.114532 97.171211 275.120972 109.537651 281.117157 109.233322 281.128174 1176.318848 282.121216 74.331711 292.142426 42.304161 293.128387 2153.281738 293.149963 66.553406 310.155579 647.736572 311.133301 79.892387 311.140472 222.72998 328.164948 1725.912109 334.190857 169.056152 352.202179 779.410339 353.192841 116.703072 370.212494 8650.927734 372.05481 27.045538 END IONS BEGIN IONS TITLE=CCMSLIB00016269612 PEPMASS=351.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162904 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1 INCHI=InChI=1S/C18H21F3N4/c1-13(2)24-8-10-25(11-9-24)16-12-15(14-6-4-3-5-7-14)17(23-22-16)18(19,20)21/h3-7,12-13H,8-11H2,1-2H3 INCHIAUX=YWHNDKKLNBMPOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269612 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269612 SCANS=5730 39.021183 194.905991 41.037022 464.820862 42.032455 281.970978 43.052692 536.645813 44.048038 2102.771973 50.014294 70.198669 53.036747 83.899002 54.032757 186.717224 56.048786 109.840103 58.065422 66.681908 67.040764 61.421654 68.048553 379.077148 68.993347 117.28891 70.064331 1596.860107 75.021072 80.193565 77.038857 150.367111 80.048981 105.823715 83.059181 139.508652 84.068039 115.093483 85.073921 62.885365 86.096077 2012.398071 89.01918 368.105164 90.014587 164.652893 95.028542 440.487854 101.019981 182.387009 101.03743 63.735508 103.052727 164.570786 104.048378 414.665131 105.064529 66.534981 110.095787 113.90078 112.112007 449.761688 113.04129 82.749565 113.107513 119.554504 115.035202 648.15741 115.05439 133.153778 116.029182 105.098686 127.034592 159.179153 127.053688 64.177467 127.124207 66.065475 128.048874 2821.766846 128.058304 96.751953 128.061813 74.077805 129.044495 73.017906 129.06955 151.926498 130.06456 219.487808 133.044678 237.074799 140.046753 138.842651 141.069855 197.202194 142.073135 90.537209 143.072693 125.384071 146.059723 75.093246 151.033707 568.405884 151.053772 85.191132 152.059784 69.270401 153.044785 89.734024 154.066544 187.282684 155.060471 776.904846 155.073318 121.83831 157.043671 102.126213 158.039581 176.469467 165.037964 101.500381 165.054321 63.206913 166.047073 67.330757 168.066986 92.863655 168.081543 110.932533 169.07576 354.926178 170.052795 182.988342 171.044052 109.170036 171.060532 193.631088 173.050949 104.888718 175.064621 61.351208 177.051086 157.162552 178.049301 66.956154 182.083511 77.978416 183.040482 181.962997 185.047012 167.94577 190.046295 84.196434 191.065491 92.78553 192.062378 140.479156 196.085037 87.574028 197.076767 81.600075 198.046219 102.422256 198.053146 268.463135 198.071671 142.523621 199.068893 82.517174 200.061707 229.953552 203.042557 158.877106 205.056015 104.763779 208.086685 92.760284 218.07869 62.425468 224.068481 92.748787 225.062103 175.289825 226.069336 118.49984 239.076538 89.373154 240.075943 250.085556 246.085907 63.83923 251.079239 71.813202 264.073517 281.372528 266.090118 44692.363281 266.108459 357.564819 267.081848 94.96933 292.105164 20742.607422 292.125397 95.96833 293.099335 201.356277 293.131134 59.461895 306.10611 74.209084 307.116272 114.560799 308.135895 67.848442 309.131897 2236.996582 349.162537 152.300995 350.168884 79.489754 351.179596 3169.26001 351.192291 119.120003 END IONS BEGIN IONS TITLE=CCMSLIB00016269613 PEPMASS=327.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aceprometazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C INCHI=InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3 INCHIAUX=XLOQNFNTQIRSOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269613 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269613 SCANS=5731 42.031887 276.75943 43.016624 285.264038 43.053967 51.258961 44.048298 1105.150757 56.048588 3023.728027 58.064003 504.987732 70.064651 776.709473 71.048294 16.834257 71.072197 18291.4375 71.08152 97.284988 77.038956 176.73996 79.053795 196.513123 84.080582 1886.346924 86.095993 45023.175781 86.102654 123.130867 86.107727 236.60643 86.365685 32.362556 86.522232 42.420185 86.548203 27.574707 86.601814 37.314243 87.093361 110.977623 105.069908 429.374847 161.03035 143.779877 178.032318 112.903755 197.022415 49.001278 197.029388 1391.379883 197.043945 110.244835 198.037048 66.702881 204.045929 92.641823 206.099518 75.214264 207.103027 78.703331 224.05307 470.817993 225.023071 143.762192 238.068573 41.62315 239.076874 2818.197998 240.047699 10181.0 240.073502 63.337856 240.093704 14.000072 241.041534 46.473751 249.112808 87.79335 250.121872 79.100098 252.049301 44.543514 267.072449 197.01268 268.071167 74.683846 282.093933 1726.372192 283.093933 81.275894 END IONS BEGIN IONS TITLE=CCMSLIB00016269614 PEPMASS=346.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spirendolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O INCHI=InChI=1S/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3 INCHIAUX=YLBMSIZZTJEEIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269614 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269614 SCANS=5732 39.021351 394.606995 41.037125 538.65155 44.048325 74.948486 55.016434 183.906113 55.052799 253.27124 56.048412 4405.549316 56.054913 55.149139 56.868969 19.88825 57.033104 131.914764 57.068851 5377.817871 57.076332 57.179165 58.063469 92.562759 67.053726 1987.866699 69.070175 163.73793 74.059547 3251.554932 74.065704 29.437693 77.039101 138.101547 79.053154 127.798325 81.069702 210.547623 85.06459 199.613022 89.039497 123.597733 91.053909 1011.878967 93.069672 189.982712 95.048279 60.670536 95.08474 574.370178 105.069649 420.894623 107.048889 676.312622 107.087303 56.327278 109.101807 54.707527 115.054558 221.493042 117.03389 385.565948 117.070053 481.056519 119.049217 730.336182 119.05722 124.720963 119.086197 43.547806 121.064949 691.43396 127.054993 132.449951 129.069473 501.424683 131.048523 549.421326 131.085297 126.073441 133.064911 1046.000977 134.059464 466.555511 135.042877 55.097408 135.080597 180.334747 141.069992 179.661224 143.049774 48.430859 143.086273 81.873734 144.055176 116.409309 145.064682 3979.400635 147.080475 780.593262 147.089401 28.594797 153.069199 89.556084 155.059128 17.149614 155.085236 251.808441 157.065506 424.695251 159.042816 126.044556 159.0811 715.697693 159.091736 43.214916 161.060944 85.310493 161.097992 109.696777 162.091385 1291.954834 163.075165 1141.64563 165.071503 64.489815 166.076416 195.623001 168.100189 77.42704 169.064301 168.240524 171.079559 344.123474 173.059052 121.709152 173.09671 115.487518 175.073914 150.857895 179.08606 179.755203 180.103119 99.561287 181.065964 64.701355 181.103943 173.966507 183.080109 336.052521 185.095612 359.298828 187.075562 228.362839 195.080444 88.375923 196.087082 190.403992 197.130997 38.083931 199.073853 81.916649 199.111359 380.621979 201.128448 999.193176 201.134506 11.245017 208.122849 35.065769 211.112106 206.271347 213.089478 259.687073 213.1259 117.031143 215.144119 165.097839 217.121902 621.042847 225.12796 422.203247 227.142776 2092.12915 227.159576 50.135807 229.122681 333.539734 237.129807 141.021378 240.112457 46.869724 243.137817 6894.40332 243.242584 12.761968 244.006714 27.390289 255.128998 18.048651 255.137802 6635.949707 256.023438 22.192364 257.153076 57.002018 262.180695 251.356461 272.165161 972.05542 273.146271 98.022499 290.175018 12011.90332 290.193268 93.321747 291.249176 10.163409 346.234436 195.438705 346.243622 121.989182 END IONS BEGIN IONS TITLE=CCMSLIB00016269615 PEPMASS=401.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MKC-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C2=C(c3cn(C)c4c3ccc([N+](=O)[O-])c4)C(=O)NC2=O)c2ccccc21 INCHI=InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28) INCHIAUX=OVSKGTONMLKNPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269615 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269615 SCANS=5733 69.069069 137.319031 118.065857 106.89006 131.074524 107.656853 169.074722 155.394058 283.12149 147.790909 330.130859 213.613937 338.102905 119.324364 354.123718 1050.716919 385.119965 55.227879 401.123596 235.748001 END IONS BEGIN IONS TITLE=CCMSLIB00016269616 PEPMASS=430.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=141872-46-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O INCHI=InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29) INCHIAUX=AHZXSVWCNDLJER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269616 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269616 SCANS=5734 43.016605 53.409576 51.021233 15.544291 55.053104 65.017006 57.068653 47.25024 68.045555 36.130898 77.03759 582.556763 79.053719 134.917542 80.049141 680.330811 80.056068 69.758263 91.052826 78.455917 93.043861 76.444412 95.049164 14.097812 96.05542 83.193932 105.045242 226.898468 106.063759 15.644794 107.023392 221.245255 115.054977 249.14801 122.033463 386.608704 122.073997 133.186386 124.050514 132.264404 128.05014 23.178385 129.044373 350.322968 129.068222 127.204926 134.034973 315.54425 136.050385 796.845459 138.06424 81.197395 140.049561 750.860229 148.050415 52.270748 151.054871 310.193573 152.118271 79.363358 153.069626 2686.271484 155.062057 43.401737 160.088516 138.22641 163.05423 545.854492 165.070343 487.174072 166.05661 36.828209 166.061615 708.23999 166.072876 11.872048 167.08609 210.146271 168.075195 54.208981 178.06517 625.800659 178.077713 6660.377441 178.097626 675.893066 179.0746 1392.664062 179.786255 12.713481 180.06694 39.217937 180.080917 6930.87793 180.090729 443.672729 181.077393 43.436172 190.065216 4106.986328 190.081909 15.369063 191.059525 77.921417 191.083633 13.962254 192.080521 613.542847 195.080627 960.876404 196.098724 49.954193 196.107788 2919.404541 196.119156 203.569809 205.074677 1098.018311 205.08667 79.993263 206.083603 3582.255371 206.094894 155.530167 206.690414 47.229343 207.080841 36.527573 207.091507 27067.162109 207.10318 289.085114 207.119888 10.857718 208.075775 216.33638 208.109421 20.984272 208.212418 16.365625 208.236755 13.73826 208.615707 22.047865 211.07515 74.844734 235.097626 2511.324219 281.167511 46.36919 387.180145 98.695724 387.18573 65.173965 402.19162 205.37059 END IONS BEGIN IONS TITLE=CCMSLIB00016269617 PEPMASS=303.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=382-44-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3 INCHIAUX=WSCUHXPGYUMQEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269617 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269617 SCANS=5735 41.037685 68.977219 55.016491 248.465393 55.053181 234.112915 65.03817 55.145763 67.052307 155.072235 69.034256 92.132195 69.069794 186.71814 77.038261 271.905273 79.053902 810.621887 83.048592 386.386932 91.053749 874.791748 93.069168 703.639282 95.048279 124.354996 95.085632 288.959137 97.064812 1061.266724 105.069275 529.467651 105.080376 74.173096 107.04734 108.402893 107.085426 398.667694 109.064095 428.373871 109.101112 127.75602 111.080238 99.502609 117.069725 475.860718 119.080795 83.51049 119.085495 414.458038 121.064842 731.2146 123.079796 693.146484 128.063126 132.032883 130.077072 206.324448 133.100174 142.606659 135.08049 159.343353 142.07814 184.289795 145.100784 620.171021 145.109497 63.864437 147.081604 130.611588 147.116882 76.514572 157.099808 18.029968 159.079575 93.085136 159.117325 83.090813 161.096283 131.047623 163.11116 321.209778 167.085129 68.464134 169.099625 129.319809 171.078979 40.910954 171.117249 103.108597 173.096436 44.60223 175.111771 101.95723 177.127472 116.886452 181.102554 52.365192 185.132309 106.598312 187.111496 62.246624 197.097137 32.508514 199.111938 88.099586 199.14827 86.588226 207.115662 48.705471 209.134155 214.78157 211.151184 72.635529 225.164062 78.524338 227.141205 135.93985 239.142807 87.785461 243.174149 94.228088 252.147568 69.030693 267.175354 435.961639 285.18396 159.622543 303.195648 59.345558 END IONS BEGIN IONS TITLE=CCMSLIB00016269618 PEPMASS=303.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alniditan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1 INCHI=InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21) INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269618 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269618 SCANS=5736 70.064789 781.940796 83.073616 83.42807 100.087547 626.918274 107.049622 323.075317 112.087143 1089.873901 138.102585 88.193756 140.118546 4434.498535 197.175507 147.093658 204.1371 206.562286 286.192322 145.828125 303.217804 1197.741699 END IONS BEGIN IONS TITLE=CCMSLIB00016269619 PEPMASS=294.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMBUTRAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)(CNC(=O)CCCO)c1cc(OC)ccc1 INCHI=InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20) INCHIAUX=LMBMDLOSPKIWAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269619 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269619 SCANS=5737 38.012669 17.843828 39.023407 73.852928 41.038864 351.18866 43.018505 365.746643 43.054634 283.113007 43.370205 45.306923 44.013474 575.149414 45.033672 293.013214 52.030136 63.436268 55.019238 39.961979 55.054234 1350.167725 59.049591 219.840469 65.038727 652.768555 69.033379 1610.26062 77.03862 2253.257568 77.044891 173.048965 78.040985 48.552555 79.054062 828.963196 83.085411 393.22522 86.059845 1663.390991 87.043922 765.502258 89.039978 60.333614 91.054092 7375.990234 91.068817 27.461979 92.069878 40.924946 93.069847 601.22052 94.041176 145.88356 100.112366 67.018341 103.054092 644.093323 105.03215 111.101265 105.069458 2093.781738 105.079659 57.532333 106.041786 603.410828 108.057571 167.286392 109.064812 501.886963 117.070694 85.252258 119.048111 93.824059 119.061012 56.454117 120.056702 334.667786 120.948853 50.074867 121.041916 64.639969 121.064674 22870.244141 121.076485 240.283875 121.272148 48.221493 134.07251 35.620632 135.070953 40.066982 135.080017 3437.934814 135.087219 28.057995 135.096451 27.26745 147.116547 94.230553 149.096207 1424.703247 149.104416 89.310623 150.093399 12.767876 191.142517 718.502441 191.146454 12.776286 208.167068 137.588928 234.148834 112.656624 294.208008 14.262524 END IONS BEGIN IONS TITLE=CCMSLIB00016269620 PEPMASS=419.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=129184-48-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3 INCHIAUX=HAGHKJDWBDSFKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269620 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269620 SCANS=5738 39.023575 127.948235 41.038738 588.285645 43.054592 118.996613 44.050228 382.045471 46.065514 1477.463013 55.054329 1360.088501 57.057739 70.398117 57.069851 191.003815 58.065323 4437.375 67.054321 194.037872 69.069786 2008.235474 70.065865 161.619873 72.080559 197.534943 77.037704 83.284477 84.080521 276.392578 91.054466 216.292877 93.069405 257.649292 97.010963 1338.626343 97.085754 52.230545 100.113373 121.572746 108.079819 428.207916 110.005531 272.819855 110.989937 245.455658 114.128677 60.393177 116.049812 176.665298 118.064644 807.363342 121.064644 159.860977 123.025635 63.06316 124.021584 428.461243 125.042511 1107.186157 135.026245 48.802109 137.029449 297.058105 137.040298 250.327377 142.158066 534.751343 142.162964 193.996765 148.074081 86.901939 152.053131 976.33606 153.038208 66.957748 156.174637 3449.830566 156.193069 95.236061 166.071655 100.027763 180.047791 18186.025391 182.041153 68.68895 188.147858 80.560471 194.063675 468.870239 202.067627 78.22699 232.07901 96.990593 248.14386 89.263771 262.03537 576.208069 264.051117 2106.208008 278.065247 639.847717 290.157257 733.075256 292.170898 55.767887 335.216309 2227.088135 374.162506 1194.475952 417.205902 95.912056 419.218231 20751.160156 419.244843 117.458527 421.211212 403.297028 END IONS BEGIN IONS TITLE=CCMSLIB00016269621 PEPMASS=467.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162722 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(F)cc3)n2)CC1 INCHI=InChI=1S/C20H23FN4O6S/c1-3-31-20(26)14-10-12-24(13-11-14)19-17(25(27)28)8-9-18(22-19)23(2)32(29,30)16-6-4-15(21)5-7-16/h4-9,14H,3,10-13H2,1-2H3 INCHIAUX=ODKJECHAMYSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269621 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269621 SCANS=5739 45.033875 114.144119 55.053833 209.759918 69.034157 210.19194 71.048637 133.519821 80.050209 211.61171 82.028748 108.790436 83.048676 409.807434 87.043205 329.384216 93.045494 109.707367 94.052559 187.938614 95.029518 668.588745 95.036728 103.069855 107.046684 95.393013 107.058693 110.764 108.070244 151.480179 109.040939 159.056961 110.071243 754.845032 119.049461 118.637505 120.057053 246.528 122.071129 779.165222 123.034599 365.917236 123.049339 89.323158 126.05481 298.0 129.055206 130.318756 133.062332 274.84903 133.075256 101.537132 136.050476 145.545944 136.086624 202.358093 137.080688 483.679871 142.996338 125.838264 145.07547 85.698555 146.071945 156.122086 147.066284 759.230652 148.087067 310.270599 149.082367 1796.825317 152.069366 461.834167 158.991074 277.414398 159.067947 76.323158 161.082687 1000.202881 162.089661 2223.745361 163.061707 209.20076 165.075317 97.537132 172.085815 170.545624 173.079773 241.633423 176.067276 182.401825 176.082626 294.230957 187.075226 117.711769 187.100159 89.174637 188.102295 173.19635 188.118622 669.401794 191.090027 137.309937 199.098297 623.872864 201.082489 180.519516 204.114594 339.148621 215.090561 55.982693 217.108612 1807.590454 217.119553 76.52832 228.098663 160.314346 233.103348 300.969177 235.117111 239.318436 244.098984 85.144119 245.103165 1531.971558 246.122681 79.506607 247.082626 89.152924 247.118835 337.933929 250.152893 125.773125 262.107513 341.990875 262.154633 348.647644 263.149719 766.04541 271.118073 52.33197 273.134583 3951.653809 290.139832 243.903717 291.144989 2186.303711 307.066772 1119.636719 320.074005 125.973572 335.058533 92.305855 339.055695 2735.973145 368.170959 108.676842 377.107452 789.515869 393.103302 671.056641 421.095703 1234.448486 433.134705 1844.420776 449.12915 368.582642 467.13916 435.46225 END IONS BEGIN IONS TITLE=CCMSLIB00016269622 PEPMASS=492.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL6088287 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O INCHI=InChI=1S/C28H26ClNO5/c1-2-6-26(28(31)32)35-27-20(8-5-9-24(27)29)17-33-22-13-15-23(16-14-22)34-18-21-12-11-19-7-3-4-10-25(19)30-21/h3-5,7-16,26H,2,6,17-18H2,1H3,(H,31,32) INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269622 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269622 SCANS=5740 89.038017 100.469841 110.035812 155.903961 115.053978 1104.073486 125.014473 833.528809 128.049622 379.879364 129.059967 294.337555 130.06366 709.092224 130.07724 171.361893 139.031662 229.265594 141.009903 9803.013672 142.034531 70.289413 142.064926 6350.121094 142.080246 34.674606 142.998276 60.433857 143.006882 1300.948364 143.048111 79.445511 143.061295 136.132278 143.073013 92537.125 143.087372 1037.456177 143.559296 50.457935 143.809433 31.252913 144.468857 47.650532 153.011017 707.333252 157.004425 122.409782 160.076675 361.100433 160.084732 137.816727 161.082092 97.168526 169.04129 117.614548 180.080383 191.867981 195.056885 439.530151 195.102341 304.962036 206.096848 446.955933 222.091461 59.975925 223.097717 94.301323 234.091537 1548.818604 249.031082 64.0 250.086639 4869.574219 250.104721 48.602123 251.081818 66.337303 251.094147 17484.9375 252.08255 92.144707 252.118195 47.530159 253.089096 116.578308 306.147308 57.241005 373.089508 242.784103 374.092529 160.036499 391.098907 352.349976 392.104858 4995.393066 492.159576 1103.566528 END IONS BEGIN IONS TITLE=CCMSLIB00016269623 PEPMASS=296.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tyr-gly-gly [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)O INCHI=InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20) INCHIAUX=HIINQLBHPIQYHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269623 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269623 SCANS=5741 91.055565 1504.919922 91.061592 152.149414 107.049789 215.204071 119.051285 335.087952 136.076736 1199.237305 END IONS BEGIN IONS TITLE=CCMSLIB00016269624 PEPMASS=492.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=104713-78-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3 INCHIAUX=VXMOONUMYLCFJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269624 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269624 SCANS=5742 47.013779 42.215679 65.041443 702.632568 67.020241 728.821838 68.051918 1291.714111 70.067238 593.00415 70.07309 62.722446 82.067146 87.429008 86.061455 287.517029 91.027473 84.724083 91.037247 52.99292 91.046104 43.858707 91.05571 73652.640625 91.066895 1026.799072 91.075401 20.014603 91.097038 31.904522 91.267555 17.496035 91.332191 149.066147 91.338211 129.752243 91.412491 17.469852 91.519135 30.72406 91.709984 18.609707 91.789246 21.618881 91.809776 16.641108 91.821014 25.782234 91.86274 16.400272 91.892181 24.005808 91.943352 27.621416 91.966209 21.816187 91.993141 12.269505 92.139137 13.950492 92.39399 16.305492 92.628342 16.13224 92.671577 18.197062 92.683609 14.152738 103.054848 62.939548 116.06144 62.960232 120.080666 779.333008 128.063309 56.130775 129.07106 137.502579 131.085953 1010.785034 143.085617 126.624619 154.066132 66.919991 158.096893 187.278717 160.112228 5193.997559 171.107132 37.905411 176.10614 84.788818 178.12291 1229.84729 183.105911 98.403145 209.084579 90.317871 210.094788 153.703934 226.086151 191.818558 226.104874 51.137508 237.078964 70.080559 242.111664 48.402798 254.078888 98.325233 255.077103 102.520515 256.096375 59.556892 267.08786 294.436829 267.098114 41.824997 268.095428 203.880142 269.104706 798.413879 283.071411 232.424042 284.075256 18.515736 284.094727 34.601986 286.101593 53.123245 287.105774 99.889221 297.084503 136.63678 298.095459 517.690857 301.084656 297.305817 314.959229 17.303928 315.097595 20121.677734 315.115143 107.51194 315.121185 57.733871 315.594208 27.245478 315.946289 46.151314 315.964752 18.049198 316.124603 39.442745 316.29776 21.887157 316.431152 12.654854 316.536163 19.729046 316.577148 18.948742 317.073425 18.016401 331.091644 675.224121 400.152466 28.154335 460.184937 120.995079 461.193146 37.832405 492.20929 809.850037 END IONS BEGIN IONS TITLE=CCMSLIB00016269625 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorediplon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 INCHI=InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3 INCHIAUX=NQPOCLFSADOXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269625 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269625 SCANS=5743 43.023823 148.859161 55.044632 165.935959 77.041267 63.495026 78.036552 37.702274 94.067062 89.897377 104.048759 26.202225 110.435898 15.980959 110.990349 182.929901 115.055489 72.971588 120.019913 113.190475 124.053574 15.91397 125.062477 55.976162 128.050613 63.608833 132.042038 65.725761 133.039658 35.851593 135.047852 23.18248 136.055069 60.399105 137.038315 20.863567 140.050415 227.533432 143.058105 124.916664 146.060211 592.419495 149.043365 47.606907 153.045685 86.158821 153.069809 38.336487 154.065033 54.429779 155.059921 122.51889 160.055908 30.956423 166.049179 26.794912 166.065582 92.83271 167.061523 248.737137 168.040741 20.707747 172.078262 41.127037 174.033203 18.047749 174.076721 44.48521 180.056519 179.792191 180.069321 41.431351 181.075867 93.411324 184.075546 109.47551 185.073212 39.755299 187.062943 93.00325 193.0625 45.291279 194.056503 43.117683 194.072891 137.164627 195.054428 73.675552 195.06395 48.61377 196.05043 26.529041 196.055832 28.042397 196.065979 43.004295 197.072403 238.070831 199.08812 126.488899 201.041336 20.151632 201.045227 18.078104 207.079865 41.074116 208.051697 79.193001 208.084595 94.026077 209.069305 51.06115 209.08429 35.375603 210.080124 57.503265 211.054718 27.506525 214.076813 56.495277 214.083252 28.356215 220.075211 57.453995 222.049805 34.744778 223.054108 44.245129 226.06279 95.424416 227.067581 31.85873 234.092438 40.57029 235.085007 81.041847 236.08287 236.025925 249.054123 118.702843 250.061035 38.956207 251.066177 78.620178 256.051819 1460.496948 256.075653 27.145756 263.064606 38.797195 263.072174 34.591858 263.092743 611.109192 264.077911 1254.967041 265.072266 49.592484 267.065033 46.705013 268.077637 46.478161 269.084351 82.101395 274.060944 80.445328 275.056244 43.393299 276.063477 1332.593384 276.076843 76.311897 283.104614 72.22612 291.077698 91.955391 291.08783 8272.577148 291.098511 55.905201 291.106445 16.284964 291.129425 25.135895 292.085571 44.985565 292.110138 46.873997 293.085358 40.394146 301.109711 25.677465 309.098846 470.051666 310.978271 20.798923 311.052094 28.233017 311.058594 28.360413 311.094055 30093.855469 311.109772 68.096344 311.116486 91.883972 311.129639 15.934834 312.120636 26.851395 312.718567 17.028473 312.931702 16.681107 313.09259 47.638973 329.093994 115.216614 329.105011 2788.845459 395.09613 91.057755 END IONS BEGIN IONS TITLE=CCMSLIB00016269626 PEPMASS=329.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=stanozolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12Cc3c(CC1CCC1C2CCC2(C)C1CCC2(C)O)[nH]nc3 INCHI=InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23) INCHIAUX=LKAJKIOFIWVMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269626 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269626 SCANS=5744 39.027576 45.626595 43.02256 527.441589 43.058426 70.246124 51.026039 60.600735 53.042881 79.665115 54.037289 667.397278 54.042587 48.618038 55.057541 867.215759 56.053619 154.368423 57.037766 48.544231 57.072998 135.482437 65.041489 93.980263 67.056709 2011.260498 68.052208 91.74189 69.047417 218.865875 69.071945 561.308167 69.075417 71.209419 71.051659 402.802704 73.125359 63.977913 77.040726 476.782593 79.055893 1491.325317 80.050911 161.727829 80.063728 66.912552 80.932899 38.164043 81.046181 16049.410156 81.057518 207.833069 81.071793 1814.880127 82.04438 90.037872 82.064125 58.504677 83.06205 627.991211 83.087036 424.728851 84.081749 37.693924 85.066971 60.640465 91.055336 1271.776367 93.057877 79.649353 93.071144 3541.659912 95.04982 109.321022 95.061378 3353.235596 95.074089 120.369896 95.086533 3289.935059 96.061775 177.364716 97.10099 136.499802 103.053955 52.56348 105.07074 1269.417725 105.078339 49.857491 106.068222 58.710079 106.079582 39.472385 107.060844 1051.712036 107.072121 47.776009 107.086304 3352.500977 107.091637 90.142365 107.10453 68.895096 108.081802 38.13871 109.076912 1905.130737 109.101562 1684.533203 109.112518 67.620605 111.081772 174.77623 117.05854 62.177956 117.070282 119.786942 119.060234 218.476273 119.086479 873.783997 121.076691 916.944397 121.101761 3490.891357 121.11071 65.931786 122.095764 60.867771 123.091568 433.791168 123.116722 390.363861 124.120354 48.432159 125.097008 404.289246 131.08522 69.671173 133.076843 378.012573 133.083389 41.90686 133.09259 41.935165 133.101425 710.522522 134.083115 72.250259 135.091324 917.116821 135.116043 709.192505 137.107422 60.799034 137.131744 44.727779 139.111984 58.628105 144.09166 39.021931 145.100647 282.170227 147.091629 349.11377 147.117874 362.81488 148.095917 37.50515 149.107422 638.859802 149.133545 135.835007 151.122574 41.454491 157.100342 37.739941 159.114594 86.221611 161.106659 276.762939 161.132187 420.990448 163.122681 406.244598 163.148056 66.236771 173.133514 74.139099 175.12265 271.266724 175.148499 120.481873 176.12677 53.046234 177.139236 302.624756 187.122498 62.076447 187.146988 64.153099 189.137192 162.627838 189.163589 145.207443 201.138138 116.635864 203.154022 415.180786 217.170517 106.97953 241.171814 57.463631 260.220062 65.965912 269.198975 59.534279 271.216248 111.729431 311.247711 447.61792 329.198975 50.960808 329.208679 63.430954 329.231964 70.486526 329.237762 58.367622 329.259003 78517.914062 329.280853 881.044983 330.247223 175.64859 330.251282 48.997189 330.42627 39.880199 331.25827 40.085106 331.272888 84.325615 END IONS BEGIN IONS TITLE=CCMSLIB00016269627 PEPMASS=316.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2641453 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CNCCN1c1nccnc1OCCOc1cnccc1 INCHI=InChI=1S/C16H21N5O2/c1-13-11-18-7-8-21(13)15-16(20-6-5-19-15)23-10-9-22-14-3-2-4-17-12-14/h2-6,12-13,18H,7-11H2,1H3 INCHIAUX=DNZVDSXVCHUOFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269627 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269627 SCANS=5745 54.03373 159.329895 56.049133 130.081757 68.037262 81.00071 68.049438 804.53717 69.044945 215.747238 70.064835 356.838959 79.028877 412.168854 82.029144 237.989685 82.049438 137.336288 82.06485 420.344818 84.080772 547.426941 94.039436 259.291443 95.05983 527.495544 96.031151 243.496628 97.075752 207.083191 99.092522 52.497334 107.060623 189.168503 108.056702 216.076035 109.076401 173.831238 110.070808 359.007812 111.055992 398.006744 111.091164 165.580872 122.067986 75.498756 123.05526 2498.717529 123.093376 97.750092 124.085274 231.339844 136.050491 281.625122 136.088028 305.486328 137.070618 363.325287 138.067017 787.493591 148.086334 105.583717 150.066895 365.916809 150.074554 128.244217 152.081009 102.168144 164.082092 1016.931152 178.097061 213.589767 191.129242 637.227966 221.139771 10239.956055 222.160217 16.416281 END IONS BEGIN IONS TITLE=CCMSLIB00016269628 PEPMASS=380.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acc-9358 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccc1)c1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1 INCHI=InChI=1S/C23H29N3O2/c27-22-19(16-25-10-4-5-11-25)14-18(15-20(22)17-26-12-6-7-13-26)23(28)24-21-8-2-1-3-9-21/h1-3,8-9,14-15,27H,4-7,10-13,16-17H2,(H,24,28) INCHIAUX=WFYDBDOXSCEPSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269628 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269628 SCANS=5746 70.065109 2047.258545 77.038383 253.743179 79.054573 240.299072 91.055923 30.924757 104.049133 919.779236 107.049324 141.763275 120.044357 187.700684 121.064102 158.210098 147.044067 222.73175 167.074097 148.971664 182.096375 552.484558 184.076385 136.537933 191.069031 22.278376 210.090225 808.407043 220.080139 57.940815 238.087296 1871.706299 240.098343 54.027702 240.10434 501.648193 309.16037 4569.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016269629 PEPMASS=279.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Azanator [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCC(=C2c3ccccc3Oc3c2cccn3)CC1 INCHI=InChI=1S/C18H18N2O/c1-20-11-8-13(9-12-20)17-14-5-2-3-7-16(14)21-18-15(17)6-4-10-19-18/h2-7,10H,8-9,11-12H2,1H3 INCHIAUX=ALIOEEFZPKWPAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269629 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269629 SCANS=5747 39.023327 119.549072 42.034115 1017.205139 44.049305 1321.97522 54.045765 136.03978 55.043156 314.780212 55.054657 284.567352 58.065342 960.629883 67.041534 577.643372 68.049835 1142.259888 69.069527 219.342041 70.065201 1310.516479 77.039215 217.973282 78.034134 216.207031 79.053841 307.662872 80.04982 443.558258 81.057045 1912.9552 82.065094 16484.929688 91.053528 71.824913 94.064583 939.506348 96.080467 29731.433594 96.088173 223.417252 96.093887 89.59407 127.054787 232.875137 141.06897 188.305176 152.062714 92.920441 153.069489 243.007828 154.063385 113.708183 165.071335 90.527878 167.072327 226.716019 171.103134 158.034561 177.067322 81.668404 180.081131 594.147522 182.059586 15652.707031 182.074173 59.920441 195.068085 628.411133 204.082214 73.785133 206.058182 78.96022 207.069107 196.254883 220.075745 417.455933 222.091446 679.174072 234.092194 172.562439 236.10611 1558.414185 279.148773 4126.84082 END IONS BEGIN IONS TITLE=CCMSLIB00016269630 PEPMASS=430.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-58790 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C27H31N3O2/c1-28-24-14-12-21(13-15-24)20-30-18-16-25(17-19-30)32-27(31)29-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25-26,28H,16-20H2,1H3,(H,29,31) INCHIAUX=YLHJUSKJLHTVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269630 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269630 SCANS=5748 77.038124 304.909088 78.045647 147.905319 79.05378 83.006569 80.04966 15.361268 91.054405 415.197235 91.062523 34.953217 92.050224 73.404312 92.059151 40.371372 93.068573 66.115906 103.053284 44.644268 104.048912 119.037292 105.057404 272.468048 118.063797 113.13018 119.072769 302.957031 119.929352 48.779388 119.946312 48.250961 119.955383 63.647247 119.966606 31.101183 120.025383 46.411995 120.037666 42.893532 120.047775 32.682758 120.05954 42.337826 120.064919 49.265648 120.071693 96.101318 120.080833 87380.320312 120.093666 1604.542847 120.114906 13.243333 120.39856 104.931412 120.405197 94.483116 120.592735 10.730869 120.637863 17.89641 120.824242 10.805545 120.846527 14.296041 120.86541 22.89279 120.886879 10.874293 120.998505 34.251808 121.009026 18.91427 121.075142 78.555931 121.104164 60.569962 121.141808 18.028301 121.191788 19.98579 121.397316 28.784201 121.405525 14.618308 121.571198 11.07579 121.721146 22.605318 121.767418 17.92008 124.454086 20.158396 END IONS BEGIN IONS TITLE=CCMSLIB00016269631 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH-900271 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(CCCc2cc(=O)oc3c2c(=O)[nH]c(=O)[nH]3)CC1 INCHI=InChI=1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19) INCHIAUX=ARJKMWXLIHZLQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269631 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269631 SCANS=5749 93.031937 125.390831 111.045097 100.026924 118.026611 140.148544 164.032181 506.828583 207.04007 384.094696 END IONS BEGIN IONS TITLE=CCMSLIB00016269632 PEPMASS=491.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mobenzoxamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 INCHI=InChI=1S/C30H35FN2O3/c1-35-28-15-11-26(12-16-28)30(25-6-3-2-4-7-25)36-23-22-33-20-18-32(19-21-33)17-5-8-29(34)24-9-13-27(31)14-10-24/h2-4,6-7,9-16,30H,5,8,17-23H2,1H3 INCHIAUX=DFNYDADZMXPPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269632 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269632 SCANS=5750 166.078888 153.0 182.069946 76.0 197.094528 437.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269633 PEPMASS=521.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=180083-23-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1 INCHI=InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3 INCHIAUX=ATQMRMGXINTJHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269633 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269633 SCANS=5751 42.034729 209.083908 43.017654 19.75445 44.04945 157.174667 56.049385 24.008497 67.054214 58.991421 70.064987 1171.900391 72.08065 80.05143 82.064163 42.536533 93.069817 23.953089 95.072647 47.512314 96.080925 732.851501 108.081444 202.457214 110.096199 847.712341 165.072357 93.624367 207.095337 40.155499 220.073181 38.721249 235.086075 77.553375 244.155899 40.668118 277.093262 30.412998 277.098724 835.204346 409.175751 49.217762 450.182068 125.462303 463.221771 61.334679 463.227875 25.218756 464.199982 57.744358 479.245605 619.609741 480.242889 76.938988 521.255371 5392.598145 521.282043 107.149391 522.23468 66.468987 END IONS BEGIN IONS TITLE=CCMSLIB00016269634 PEPMASS=312.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diflumidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccc1)c1cc(NS(=O)(=O)C(F)F)ccc1 INCHI=InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H INCHIAUX=JLBDOSAQLCZTSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269634 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269634 SCANS=5752 51.023243 75.213326 58.963902 59.211269 61.010204 66.40081 74.930725 424.16748 76.927475 915.154907 77.038254 441.056763 80.948624 33.965721 91.041214 276.492004 92.024254 43.459904 105.033424 605.735962 119.036621 374.918732 136.97226 46.878044 138.986603 37.330181 139.916519 46.839584 140.967819 34.416412 152.061874 68.025894 152.944916 190.934479 154.941376 731.234009 178.065308 119.147308 180.057495 95.449287 180.08168 61.097328 196.074722 208.675125 232.955841 36.260082 234.004379 437.057495 END IONS BEGIN IONS TITLE=CCMSLIB00016269635 PEPMASS=296.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enilospirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1OC2(CCCCC2Oc2cc(Cl)ccc2)NC1=O INCHI=InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18) INCHIAUX=PSHBCUHYCLAGPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269635 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269635 SCANS=5753 39.023861 59.367252 41.039913 82.141388 44.013077 63.832199 54.034233 94.062279 55.017761 126.21756 55.053772 66.668091 56.050507 50.626091 67.054298 79.983902 68.050713 45.783173 69.05761 100.225082 69.069954 1071.774902 73.027359 62.842251 77.039055 187.23584 79.054001 601.562073 80.062599 83.168427 91.052895 22.794962 94.041138 48.11401 96.080734 1214.902344 97.065346 177.10556 97.072731 10.146687 98.09613 72.709732 100.040367 29.976097 108.079453 47.513504 111.001579 35.048378 113.014999 20.957544 115.053551 21.140034 124.073059 22.956945 125.015213 406.818542 129.009186 96.57177 130.077423 19.612787 139.003296 38.146019 140.106644 66.716507 141.008591 75.833847 144.057434 31.657051 151.03157 35.259769 156.029236 17.923304 165.010635 83.659309 168.101547 113.667183 172.08577 27.568468 179.062576 151.598145 207.055923 77.354515 END IONS BEGIN IONS TITLE=CCMSLIB00016269636 PEPMASS=446.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1082949-67-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1 INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30) INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269636 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269636 SCANS=5754 66.033379 17.350319 67.053238 62.430557 80.051102 22.845356 80.948456 11.709272 82.065315 170.955002 93.044594 49.209152 94.064171 13.24531 101.00383 15.284915 108.042587 52.400837 109.062004 35.792831 120.043358 59.950111 121.050415 133.874649 121.057854 16.352591 132.055359 32.693775 134.058228 19.555586 135.048309 15.236149 135.055069 22.72508 135.065887 36.845444 136.060776 16.121681 136.084152 17.485107 145.075653 17.113789 147.066071 75.329735 147.082703 32.108734 147.091797 33.080841 148.060959 449.867401 148.074081 29.803417 159.068283 46.641808 160.060257 24.058205 162.077377 51.902924 174.076828 59.406876 177.031494 46.478638 185.082016 23.908325 198.052383 25.040264 200.092834 48.959892 202.111313 24.587646 218.059158 67.762138 245.072189 36.165359 252.089462 13.12196 258.076996 24.673613 271.082001 19.918589 285.102264 44.94894 297.101257 13.333641 311.116913 572.31488 325.097595 41.203972 325.1026 10.919039 326.100189 14.082186 326.128754 53.939594 386.154816 17.394587 403.114655 13.478845 403.125946 27.335321 403.129883 96.681396 403.139526 16.871681 406.156769 83.019585 426.160522 30.143881 426.167664 297.742462 446.105438 19.292696 446.171173 9065.975586 446.192352 131.008514 446.200134 36.67078 446.462158 14.39217 END IONS BEGIN IONS TITLE=CCMSLIB00016269637 PEPMASS=561.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Entrectinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1 INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40) INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269637 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269637 SCANS=5755 58.065964 132.318314 70.064522 85.716484 83.049538 58.585049 170.081436 55.648819 199.122696 58.163521 228.147568 35.808659 254.165955 45.252716 256.180878 798.914734 272.174347 35.319817 274.18988 220.07756 284.176361 1327.395874 284.191711 73.999985 285.171387 50.601631 302.186707 453.555939 END IONS BEGIN IONS TITLE=CCMSLIB00016269638 PEPMASS=365.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carbizocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC INCHI=InChI=1S/C21H36N2O3/c1-5-8-9-10-13-16-25-20-15-12-11-14-19(20)22-21(24)26-18(4)17-23(6-2)7-3/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3,(H,22,24) INCHIAUX=PYSAVFUPLJMDHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269638 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269638 SCANS=5756 39.022896 628.547302 39.029907 90.442886 41.038818 1768.692993 42.034584 268.188599 43.042187 102.368347 43.054462 186.640778 43.338909 48.516655 44.050262 645.242676 56.049541 1187.138428 57.06992 1046.976562 58.064976 14364.121094 58.069542 124.012581 58.073959 196.707977 58.578129 26.484694 59.049194 105.243393 70.065201 664.355774 72.080582 3540.995117 72.087944 202.764023 77.038597 54.723961 80.049339 294.516388 84.080605 1790.370483 84.675499 89.075142 86.074028 38.742149 86.096283 33405.882812 86.106865 213.042297 86.112282 35.42514 86.13636 47.680336 86.687111 15.64631 87.105125 140.732025 92.048508 145.660492 93.033455 215.665527 99.104317 1286.441284 99.112053 63.685474 107.071503 80.36068 108.044205 445.512909 109.053078 423.378906 110.060181 403.500305 112.111794 965.098816 112.11673 89.883514 114.035957 97.478523 114.072693 43.750416 114.100807 89.348541 114.117104 62.799225 114.127769 99931.34375 114.140182 1255.606812 114.148895 30.934507 114.265282 49.638069 115.024117 53.403862 115.077614 35.90979 115.292892 42.683804 115.475174 42.03326 116.023872 34.437546 122.060036 152.493454 132.138062 640.707458 133.063004 46.132397 136.03952 2197.350098 148.037766 114.309898 150.092484 499.431915 194.081085 502.875153 207.161377 145.019394 292.190887 955.266785 END IONS BEGIN IONS TITLE=CCMSLIB00016269639 PEPMASS=315.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulfaphenazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269639 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269639 SCANS=5757 52.018066 104.252731 53.038975 85.36274 65.038528 4222.401367 77.038689 759.710266 78.033409 67.89463 80.049942 1093.552246 80.056152 30.85817 80.947723 17.322733 89.037056 98.619591 91.042007 264.104248 92.049202 14141.311523 92.059845 61.914749 93.045547 146.16803 93.097496 22.370041 94.06311 95.832596 95.048866 35.749767 95.054993 52.932861 103.054199 133.588745 104.049667 1358.508301 105.051392 66.341675 106.065315 2264.443359 107.060722 86.331619 108.044289 6923.036621 110.06044 85.906326 115.041992 45.492645 115.054817 89.376389 116.0495 815.914185 117.051247 26.798605 118.066055 156.038223 119.060143 1269.277588 119.06839 16.915491 130.06485 576.139038 131.060211 5203.089355 133.076035 1312.977173 140.016907 668.54718 142.051483 130.687759 143.061035 503.756042 156.011856 2543.050293 158.027206 136.056442 158.05983 58.179169 158.071442 16228.060547 158.08519 92.964081 158.094986 81.651131 159.05278 133.578171 159.064636 128.501846 160.095383 68.666969 161.090622 673.967346 222.032394 1007.584229 315.091736 1673.983276 END IONS BEGIN IONS TITLE=CCMSLIB00016269640 PEPMASS=384.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161449 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3c(cc(F)cc3)C2=O)CC1 INCHI=InChI=1S/C23H23F2NO2/c24-19-4-1-15(2-5-19)22(27)16-7-10-26(11-8-16)12-9-18-13-17-3-6-20(25)14-21(17)23(18)28/h1-6,14,16,18H,7-13H2 INCHIAUX=XEUBNWDWXIDLQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269640 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269640 SCANS=5758 42.03363 62.911938 53.038647 158.371689 55.017479 73.349014 55.053467 32.742271 56.04847 39.079453 80.049515 316.347748 83.02784 24.143583 95.028603 49.04924 95.073524 41.461758 96.081734 61.918667 108.91243 14.272232 108.985985 15.882244 109.027557 42.17078 109.044586 14020.973633 109.055092 172.928604 111.105438 42.585339 121.044449 592.054932 123.023613 606.951233 123.059647 118.442986 124.054955 47.702015 127.053467 87.08625 128.06189 302.224274 129.070038 1645.727173 129.080353 42.904129 133.045792 366.271545 134.053146 1610.253418 134.061279 34.999863 135.062454 28.375277 141.068954 27.496655 146.051407 191.022461 146.054764 135.602646 146.06601 65.188866 147.060638 2204.419922 148.059921 106.999596 149.040222 194.803116 149.046051 21.775803 149.054337 17.64007 149.075897 34833.828125 149.090759 288.886383 149.100357 30.957161 149.667831 22.571745 149.731476 17.23415 149.816223 11.149179 149.923309 10.183689 150.026001 29.255959 150.105942 22.466751 150.211945 10.077652 150.283417 13.641859 150.331131 15.563373 150.465698 14.882545 151.075104 28.396265 153.072556 12.008413 159.060501 791.760681 161.076019 496.687439 162.046463 228.383728 163.091827 51.03339 173.075272 37.924782 175.056442 34.841606 177.046036 12.049507 177.059036 20.921455 177.071243 16675.896484 177.087097 22.25322 178.084137 29.112026 178.636536 16.461014 178.707901 13.016415 187.067123 48.987518 190.102829 276.351044 191.08786 107.223808 204.083893 57.009148 208.114014 1265.741821 218.097763 130.138306 220.114639 26.159925 234.1297 78.935463 366.167755 551.163269 367.141449 23.239342 382.163666 192.544769 384.177216 11420.160156 384.198761 115.558228 385.684082 11.293802 END IONS BEGIN IONS TITLE=CCMSLIB00016269641 PEPMASS=491.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Poziotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1 INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269641 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269641 SCANS=5759 55.017937 586.013733 55.054588 230.586243 56.049549 344.139069 67.052963 94.580475 82.064644 54.64661 84.044754 470.476532 84.080452 4809.425293 84.090485 95.518776 93.069267 40.166534 121.03978 46.673077 138.091354 1107.520386 150.041992 24.647507 258.123962 59.018707 263.001495 177.849136 264.996307 49.975647 276.032196 133.927017 304.022888 89.673927 304.029877 195.03215 318.987457 131.729111 318.995911 98.603157 326.028473 57.859722 327.027466 33.606773 337.98587 36.591358 338.98938 70.705269 338.99762 392.245117 340.992706 72.907951 346.014191 45.626945 353.918884 48.862499 353.983826 34.118092 353.988892 45.458088 353.996918 91.56636 354.020782 27683.140625 354.045166 102.302399 355.010223 216.249878 355.04715 81.364586 355.116669 20.741413 355.295349 10.618246 355.457764 15.781248 355.944489 17.401642 356.018005 7820.901367 356.04071 27.875969 366.020233 521.95343 366.036011 43.548054 368.013611 46.448723 368.026855 85.862175 408.031189 4794.068359 410.028809 1437.279053 491.104767 3696.408203 493.1026 1589.848145 END IONS BEGIN IONS TITLE=CCMSLIB00016269642 PEPMASS=375.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trapencaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOc1cccc(NC(=O)OC2CCCCC2N2CCCC2)c1 INCHI=InChI=1S/C22H34N2O3/c1-2-3-8-16-26-19-11-9-10-18(17-19)23-22(25)27-21-13-5-4-12-20(21)24-14-6-7-15-24/h9-11,17,20-21H,2-8,12-16H2,1H3,(H,23,25) INCHIAUX=HVYGHQWGUABUST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269642 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269642 SCANS=5760 39.023533 54.314983 41.039402 58.059269 41.045368 56.602997 42.034088 113.456314 42.042664 62.135387 43.054707 147.552277 53.038086 240.973358 55.019489 37.03014 55.054127 1175.70813 56.049976 153.026932 65.038765 99.614944 66.046249 77.412621 67.054039 85.954262 68.049362 154.156494 69.070152 73.728828 70.065086 5560.523438 70.073273 43.105778 71.07032 35.229313 71.085228 181.677353 72.080894 2698.538574 77.039047 66.220985 79.05407 2206.715576 79.059547 44.407921 81.069702 8002.118164 81.972939 10.476354 83.085144 142.423065 84.080696 6672.220215 84.092545 19.299223 84.982018 10.840615 95.074142 131.786163 96.079926 126.646812 97.088989 137.644119 98.095863 211.397415 99.080757 390.609222 107.048767 125.578094 108.044548 294.347809 108.080917 175.577072 108.093674 70.878098 110.059563 117.459785 110.096329 7320.164062 110.104385 49.398163 111.092232 86.285973 122.096649 181.750793 124.1119 233.252747 136.03981 654.547424 136.11116 26.75666 137.117889 78.552048 150.127792 1151.874512 151.140945 11.924864 152.075165 11.834528 152.086548 33.707283 152.111725 66.455574 152.132034 60.123329 152.143463 30829.023438 152.157715 244.542236 152.244705 13.542793 152.26329 15.989114 153.004059 11.560978 153.053452 36.304249 153.36734 16.361912 154.050613 638.857849 170.153381 347.107391 170.16539 54.323605 206.118179 91.575668 224.12883 229.697021 304.192627 203.51828 375.265076 139.879608 376.259369 42.035835 376.269775 125.545868 END IONS BEGIN IONS TITLE=CCMSLIB00016269643 PEPMASS=441.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-BNL5ERR07R [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)n(C2OC(COP3(=O)OCCC(c4ccncc4)O3)C(O)C2O)cc1 INCHI=InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24) INCHIAUX=HOAHIHGOMCBTFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269643 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269643 SCANS=5761 55.017704 72.59124 85.027946 32.370251 91.053978 806.354614 94.040352 148.158875 97.028893 155.850189 112.050652 6188.538086 115.038292 54.238358 117.056389 268.309448 118.065079 4387.683594 118.082626 35.926231 166.060928 52.812767 216.041077 199.234589 216.046921 73.724991 330.072937 349.515228 330.076447 27.355976 END IONS BEGIN IONS TITLE=CCMSLIB00016269644 PEPMASS=428.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=144625-67-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2c(ccc(F)c2)[nH]1 INCHI=InChI=1S/C19H26FN3O5S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26/h3-4,11,13,21-22H,5-10,12H2,1-2H3 INCHIAUX=SSPCCAYAIDNNJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269644 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269644 SCANS=5762 44.049759 5296.92627 56.049824 611.946533 58.065552 459.450378 67.053787 185.145569 69.043266 161.686752 69.056923 334.394623 69.070473 935.596436 72.083595 118.323097 73.074974 171.889572 78.984802 301.440521 81.069626 198.79892 82.064789 1139.001343 84.068695 97.581863 84.07798 102.665627 85.076614 132.711823 94.064682 126.890549 96.080719 436.950623 96.087692 81.022278 97.076714 185.28302 98.096352 19606.199219 98.107544 186.932175 99.091507 235.398102 110.096321 6829.214844 112.111977 180.162018 116.107956 143.322662 121.033051 90.216156 122.016815 180.327881 122.026787 9789.12793 122.098114 69.803253 124.111916 548.855774 128.106949 3302.3125 133.044327 70.264198 136.043381 147.969803 139.122818 721.086426 140.108002 688.643921 140.131256 149.168274 142.123657 681.73584 149.026825 128.967072 151.04187 155.358719 151.054214 681.601379 163.052673 72.656845 164.049271 158.400818 165.069763 1075.576904 177.022568 4101.547363 177.069412 57.826942 192.045975 12678.923828 192.074966 124.339714 195.034042 177.149216 210.057724 107.211761 218.899017 62.849251 219.116272 39010.542969 219.133347 262.708221 219.189423 18.410049 219.324387 43.56995 219.547745 19.402218 219.555984 31.900936 220.221359 45.529251 220.286697 20.701126 220.915833 32.33997 235.109497 151.615692 237.127182 7140.241211 318.141113 43.652203 319.144196 110.938873 413.142181 714.425171 428.16507 1164.371582 428.197449 52.029713 END IONS BEGIN IONS TITLE=CCMSLIB00016269645 PEPMASS=505.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2457546 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nccc(-c2cc3ncc(-c4cc(F)c(CC(=O)Nc5cccc(C(F)(F)F)c5)cc4)n3cc2)c1 INCHI=InChI=1S/C28H20F4N4O/c1-17-11-18(7-9-33-17)19-8-10-36-25(16-34-26(36)13-19)21-6-5-20(24(29)12-21)14-27(37)35-23-4-2-3-22(15-23)28(30,31)32/h2-13,15-16H,14H2,1H3,(H,35,37) INCHIAUX=HTQYWLPDWPCWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269645 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269645 SCANS=5763 143.071243 11.518265 143.076263 54.804882 148.054825 120.878174 169.07486 61.360115 170.083588 223.539108 316.125275 14.800524 317.131744 1500.414429 317.152496 25.949915 344.119812 499.418823 486.161041 25.089191 505.145081 91.438255 505.164764 10925.709961 505.184052 22.203726 505.197205 18.884392 506.047607 23.475279 506.1521 154.053528 506.196808 16.600027 507.208771 17.898354 508.150085 18.695992 END IONS BEGIN IONS TITLE=CCMSLIB00016269646 PEPMASS=532.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=terconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3 INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269646 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269646 SCANS=5764 44.049473 286.139435 54.034317 46.35614 55.028202 168.404816 56.049328 498.340393 58.064457 308.160583 69.044617 43.664898 70.039383 71.41848 70.0653 137.752869 71.073158 453.092346 72.081543 104.404091 73.028297 18.860096 82.039642 769.017944 82.045158 39.662262 82.063271 66.40892 83.060471 352.396088 83.072487 157.251526 86.096161 1256.650513 90.034111 61.7906 93.070053 104.239799 98.097061 642.51239 105.069237 79.033745 107.049042 270.444855 108.044189 54.851871 108.055946 825.752136 111.091438 1949.306641 113.106644 327.178314 118.063393 267.143555 120.044189 69.256889 120.081108 956.680054 120.090714 62.703045 121.06411 116.714325 125.106689 987.173523 126.066917 264.013367 126.114792 1341.418701 126.126495 55.667545 130.06395 96.766968 131.07489 160.921921 132.057098 127.6082 132.079132 193.49353 134.059296 451.28598 144.080902 291.192627 144.101089 58.009434 146.060028 200.219681 146.096573 324.18277 148.074905 653.83429 158.097168 51.104115 158.975754 531.869202 160.073349 135.150482 161.085495 63.516769 161.10939 111.631279 162.093063 238.311859 163.122437 607.930481 164.070145 129.574844 172.073654 41.874756 174.092453 354.511353 176.106964 52.72403 177.101959 1630.339355 177.136154 166.906403 178.086945 187.41925 178.10025 61.573074 186.970901 149.893478 189.136368 77.007545 189.140015 125.181007 191.092682 41.584751 192.092239 21.743153 192.102371 1411.935791 203.154648 60.099037 204.158936 143.712509 205.133423 457.303436 205.169601 304.566528 217.133682 320.347076 219.149109 5277.619629 219.161606 36.493725 220.478668 14.517904 231.152466 119.865204 232.155975 205.432999 234.136505 1106.155518 235.143311 1694.109131 246.171371 213.368958 247.17926 681.582336 255.989792 76.294128 256.004639 1657.136719 258.000824 413.2034 259.181061 123.55645 275.176788 57.021694 277.190582 3313.337891 312.032318 195.882553 446.08371 129.536026 447.105103 137.478821 461.108002 70.350182 463.154053 39.890778 474.119354 63.610317 489.119751 91.903381 490.14209 801.144531 492.138519 306.642609 532.187439 8702.719727 532.209534 102.889984 532.529602 11.859986 534.184448 3283.662354 534.235168 49.695587 534.646118 20.768488 534.997314 13.808841 END IONS BEGIN IONS TITLE=CCMSLIB00016269648 PEPMASS=399.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8709221 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)ON=C(c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-] INCHI=InChI=1S/C16H16BrFN2O4/c1-16(2,3)24-19-14(15-12(21)5-4-6-20(15)23)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3 INCHIAUX=GAKCGCUQRWNQDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269648 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269648 SCANS=5766 57.069603 765.412537 67.017189 245.470016 78.033318 311.685913 81.044579 388.575958 94.029312 3106.77002 112.039787 917.83783 160.94014 183.579956 173.04985 409.49057 201.042435 305.771271 216.044769 2483.861084 238.970688 42.667332 246.043076 1168.876099 265.962494 1460.041016 266.968536 2898.672363 268.968781 951.396912 278.955566 1038.296143 279.964691 2051.906494 281.962555 813.918335 306.950806 463.762238 307.959473 11242.06543 308.949036 180.375824 309.95816 3605.52124 324.958679 148.046219 342.972839 2447.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016269649 PEPMASS=373.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mociprazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(OCC(O)CN2CCN(c3ccccc3OC)CC2)CCCCC1 INCHI=InChI=1S/C22H32N2O3/c1-3-22(11-7-4-8-12-22)27-18-19(25)17-23-13-15-24(16-14-23)20-9-5-6-10-21(20)26-2/h1,5-6,9-10,19,25H,4,7-8,11-18H2,2H3 INCHIAUX=UWDDRCRFIZGSCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269649 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269649 SCANS=5768 37.043747 63.963352 39.023369 216.389435 41.039028 170.52916 42.034679 457.049011 44.050045 372.820496 49.481544 97.98774 51.023869 202.49527 56.049976 1160.505005 57.034405 158.929703 58.066013 196.124008 65.038918 1848.371582 65.04464 115.113091 67.054703 7239.459473 68.050537 97.347008 69.043983 45.244705 70.065331 5842.909668 70.073494 139.206558 72.080498 681.768066 74.060242 387.130188 77.038849 8716.78418 77.046341 174.446182 77.737633 34.563168 79.054611 27482.0 79.064934 333.42807 79.59581 26.819059 79.854309 40.203201 79.869751 16.277388 80.277313 19.67783 81.225739 17.841288 82.853149 13.124195 84.081833 653.315552 86.06012 154.563797 88.075821 127.318863 91.054314 12015.665039 91.065933 151.30899 92.049194 131.246063 92.062065 490.551636 93.031181 88.029434 95.04953 640.71698 96.082001 84.157173 98.083878 211.92099 100.075996 1095.199707 103.054039 74.363647 104.049484 69.416267 104.071449 41.714478 105.046654 345.981323 105.057549 47.927288 105.070145 3276.195801 106.067116 130.766815 107.066444 82.120338 107.085442 1428.789673 108.045876 97.572998 111.092354 64.873711 117.058121 180.747452 118.06543 1389.723022 118.086334 2742.922852 118.100082 37.135788 119.05983 130.940338 120.044418 2219.190918 120.061356 62.366863 121.065079 639.599304 121.075455 33.960289 130.08606 130.438202 131.05751 71.227928 132.081543 65.589005 132.100632 74.229668 133.052292 305.658081 134.059311 1099.653442 134.095474 178.165009 135.070129 167.059937 135.080322 108.693207 136.075668 603.559509 144.102646 118.969208 145.075317 154.911621 148.076141 411.50647 150.091568 4184.948242 159.069061 107.920662 159.091232 124.351463 162.090958 1432.577881 174.115189 100.056046 175.086273 479.180725 177.102463 170.510361 178.120743 103.361954 189.101028 68.300827 190.109818 6770.796387 190.123688 131.68573 191.124847 77.237312 193.13208 207.639145 203.11644 178.792526 205.133423 12888.724609 205.548157 15.563276 206.065521 29.896082 206.127487 33.765736 218.142593 78.702309 219.148224 459.426422 224.162277 44.833927 231.151901 83.805641 235.144501 204.208176 248.151505 281.064453 249.160019 1561.391235 256.168549 80.966988 265.154938 3086.114258 267.170258 25363.710938 267.191345 291.654999 270.818451 16.792421 282.204742 45.510067 296.185425 87.149849 373.248383 5154.93457 END IONS BEGIN IONS TITLE=CCMSLIB00016269650 PEPMASS=568.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nelfinavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269650 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269650 SCANS=5769 41.039898 58.818245 44.049702 96.709381 44.979782 250.474487 51.0238 96.108955 56.049877 202.701523 57.033489 43.85218 57.070816 56.897644 58.065624 102.001534 67.055672 95.211235 68.049919 194.492294 69.033592 485.163879 69.058136 109.869797 73.011292 43.91658 77.039062 669.658508 79.05455 992.849731 91.054024 255.355499 100.112259 46.000149 101.007713 207.205154 105.047142 57.805244 107.049393 3132.107666 108.078552 77.960838 109.010048 274.336609 109.064789 939.671021 109.073723 66.869347 110.017357 68.353493 111.027061 142.34903 115.052551 60.200008 116.058403 50.289463 117.068604 81.160637 119.085159 73.876526 121.065529 293.644379 121.101227 76.011414 123.026375 8267.53418 123.037086 50.130901 124.112823 46.79562 125.020943 413.249237 125.058998 284.867798 128.062607 406.138824 134.035568 73.417961 134.060104 1314.574707 134.995911 50.992947 135.004135 76.566307 135.014008 60.081917 135.026123 2099.745361 135.04451 78107.671875 135.052902 44.867931 135.382416 91.345039 135.389557 74.847351 137.005585 96.414406 137.022919 67.707993 137.041824 324.880951 137.119415 61.7211 138.128052 4967.851562 138.138885 45.245609 146.071854 77.483337 147.080627 366.159912 148.075333 82.3638 149.03949 194.333344 149.043304 309.419434 149.051178 44.234322 150.039581 55.025269 150.045822 94.593697 150.127136 523.880493 151.021378 334.065277 151.038803 81.988625 151.056976 273.798981 152.053146 47.724365 152.062347 55.371063 152.071289 1653.726318 152.143555 1326.513916 152.166214 45.05172 159.066742 87.922478 159.080032 75.099609 161.042801 1052.560303 164.143509 198.436096 166.123322 327.683838 174.091797 338.694641 176.07016 205.364777 178.06813 132.953751 179.052216 1548.142334 183.152145 106.716568 190.159378 1745.554077 195.149277 104.004341 197.063187 567.189697 197.07901 60.190556 202.086929 1323.026123 204.103485 55.287975 206.150787 72.773796 220.096405 248.547333 239.211685 1779.006592 251.210327 217.334976 265.225677 130.469223 298.164215 128.380096 312.104858 1008.520935 312.127289 54.536442 316.171814 65.811218 330.086456 92.515884 330.094849 97.610313 330.102417 60.999092 330.116577 58578.421875 330.13858 803.174927 330.656982 49.861382 331.13269 74.862549 332.11264 2040.805908 333.198273 320.99649 334.202118 44.575859 343.182251 49.472267 344.170715 52.051563 399.246918 2195.334473 449.225586 176.235336 467.201141 146.545761 467.237061 45911.933594 467.263031 608.595764 468.219666 68.363556 469.233093 1859.295532 470.232422 84.300774 477.219482 51.232208 512.260071 55.171085 550.309021 66.509552 568.298157 49.093182 568.320984 9007.993164 570.31781 175.817673 570.324463 226.017899 END IONS BEGIN IONS TITLE=CCMSLIB00016269651 PEPMASS=310.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zacopride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 INCHI=InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20) INCHIAUX=FEROPKNOYKURCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269651 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269651 SCANS=5770 39.023319 203.356674 40.019131 186.666718 41.039825 648.872437 42.034538 1104.810303 44.050232 81.166641 53.038918 548.864441 54.034458 1219.911865 55.054787 5115.260254 56.04995 2690.284668 63.023903 267.069702 65.038849 668.833801 67.042221 647.643494 67.054596 1160.663574 68.013153 111.267426 68.049774 2855.18335 70.065041 420.41098 77.038681 1493.299805 79.054588 2608.617432 80.049873 1522.547119 81.069984 7095.47998 82.065033 12641.469727 83.085892 172.9263 84.081062 529.636414 90.034462 2650.830811 91.054428 1266.306152 92.049362 758.003296 93.057007 2328.1521 93.07048 1439.601196 95.073334 2182.132568 98.096413 82.155098 105.044807 56.406986 106.065102 140.077545 108.044304 196.356674 108.081207 2057.661865 110.096596 13942.288086 110.862816 39.75581 111.092155 120.182182 113.00219 2379.18335 120.044571 297.616394 125.106064 518.685486 126.010162 3825.770508 127.122887 122.100784 128.00856 408.515778 128.026154 1303.403564 128.1064 2935.874512 138.994995 84.042625 140.026993 669.825989 140.997742 6198.770996 141.008423 196.92041 142.992981 265.0737 144.021362 226.77919 148.064026 420.862244 153.10144 638.336853 154.005783 1190.665161 156.022049 1414.365723 168.007645 382.942139 168.99173 2658.188232 170.036758 1775.506348 183.032715 2641.171875 183.988724 65.209267 183.995102 67.228653 184.005402 219.158951 184.016296 58164.335938 184.996933 15.511618 186.013229 2174.793945 197.048141 99.651176 201.041916 831.55426 240.067902 179.949524 267.12561 512.969055 293.113342 105.875984 308.113922 244.732956 310.131592 38654.597656 310.152283 144.817825 311.385834 53.593014 311.868652 63.220959 312.110413 21.918602 END IONS BEGIN IONS TITLE=CCMSLIB00016269652 PEPMASS=525.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=K-604 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1 INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30) INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269652 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269652 SCANS=5771 112.098114 185.820557 125.109428 181.499252 241.047699 340.879059 526.153442 143.07608 END IONS BEGIN IONS TITLE=CCMSLIB00016269653 PEPMASS=584.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2112638 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1cc(C(N)=O)c(OCC2CCCCC2)cc1 INCHI=InChI=1S/C27H36N3O8P/c1-17(21-10-13-25(23(15-21)26(28)32)37-16-20-6-4-3-5-7-20)29-27(33)24(30-18(2)31)14-19-8-11-22(12-9-19)38-39(34,35)36/h8-13,15,17,20,24H,3-7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,30,31)(H2,34,35,36) INCHIAUX=OLJMSXRNFOUYJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269653 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269653 SCANS=5772 99.08091 39.635189 147.043793 669.216187 164.070343 137.745483 165.053696 186.393845 200.067154 36.356499 308.030731 191.333786 325.055328 483.514679 486.233398 36.971741 488.1203 81.288155 504.24353 670.146118 505.258728 25.331076 566.204956 534.291687 567.168213 19.448294 567.19043 57.49522 567.200562 117.158936 567.215332 16.342264 584.213623 5287.904785 584.236084 110.943871 587.004578 10.118817 END IONS BEGIN IONS TITLE=CCMSLIB00016269654 PEPMASS=562.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2112638 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1cc(C(N)=O)c(OCC2CCCCC2)cc1 INCHI=InChI=1S/C27H36N3O8P/c1-17(21-10-13-25(23(15-21)26(28)32)37-16-20-6-4-3-5-7-20)29-27(33)24(30-18(2)31)14-19-8-11-22(12-9-19)38-39(34,35)36/h8-13,15,17,20,24H,3-7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,30,31)(H2,34,35,36) INCHIAUX=OLJMSXRNFOUYJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269654 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269654 SCANS=5773 27.043177 35.434231 55.054932 1430.998901 65.04023 35.38921 67.05468 1534.810791 69.070427 229.301987 77.038132 36.972145 79.054565 96.250259 79.564369 11.520576 81.070221 482.096375 81.07489 54.196449 91.054146 545.122253 93.069687 482.976288 93.080078 33.741627 95.085564 9836.577148 95.096069 60.834965 96.465424 13.040792 96.561378 13.135092 97.10157 1366.247925 99.080841 615.651367 103.05442 109.609032 105.070732 206.967407 107.047264 63.45879 109.065498 46.809818 117.069191 117.954269 117.077583 29.365137 118.064796 242.20047 119.048264 252.426254 121.028221 33.443779 121.064751 548.279907 121.100159 144.59877 131.051056 31.45863 133.064529 553.869629 133.071777 20.765242 135.042999 47.131557 135.080444 239.019089 145.064758 757.227234 145.073212 27.339695 146.060043 100.580917 146.836792 49.471699 146.970245 12.251457 146.99437 52.579662 147.044067 26197.804688 147.053314 30.428329 147.058685 191.505371 147.074738 13.261128 147.080627 54.636814 147.099686 15.464063 147.433258 11.640133 147.828873 12.87687 147.957489 18.175852 147.993439 17.614178 148.032089 16.095888 148.20842 11.30677 148.471588 24.309011 148.976135 22.669024 149.051025 75.488205 149.059921 4124.692871 161.059326 353.332947 163.075058 266.64151 164.070709 14285.651367 164.087265 51.300819 164.095993 22.304295 165.054428 3642.429688 165.067352 17.575909 173.096893 44.627262 181.098618 243.613708 197.132309 67.977371 215.144333 75.726273 216.042007 1177.287354 216.146393 21.408855 225.12648 947.173218 226.136734 40.927002 242.15538 42.957737 243.12674 49.833328 243.137802 5694.569336 258.051971 1054.202271 260.155914 68.90609 260.164124 1063.299072 277.187714 55.184265 286.047455 414.305023 303.072662 187.814148 390.07724 33.320862 486.172943 46.42231 END IONS BEGIN IONS TITLE=CCMSLIB00016269655 PEPMASS=385.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diclofurime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCON=C(c1ccco1)c1c(Cl)c(Cl)c(OC)cc1 INCHI=InChI=1S/C18H22Cl2N2O3/c1-4-22(5-2)10-12-25-21-18(15-7-6-11-24-15)13-8-9-14(23-3)17(20)16(13)19/h6-9,11H,4-5,10,12H2,1-3H3 INCHIAUX=VHEJZMZHDUPRNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269655 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269655 SCANS=5774 41.040272 115.711983 42.034519 117.242836 44.050194 4193.182129 44.055664 204.759262 53.038837 196.701599 58.06562 2522.849121 58.072388 128.64888 60.04488 254.170059 68.04892 99.251167 70.065002 1079.502075 72.062943 79.359962 72.081123 13339.054688 72.088013 85.907387 72.13179 10.220407 72.375259 19.390671 73.062332 27.545359 81.033531 846.44397 86.096703 6131.964844 86.109802 58.822006 88.075462 2022.499268 94.02861 169.347061 98.09539 141.703674 100.091431 10.914268 100.096321 57.198578 100.112267 39272.460938 100.121445 450.734467 100.265373 23.714043 100.597 17.925299 100.661308 35.697201 100.907021 26.500908 101.126831 90.956711 110.998978 184.941833 112.007111 104.161606 116.106903 3109.19458 124.007866 62.330318 125.01622 114.970535 138.992615 173.570541 139.003433 153.282928 141.05835 128.369644 158.976151 53.305241 159.950653 211.452087 162.011536 225.682663 188.986298 1002.301147 189.000244 68.693871 190.98288 323.772919 196.976715 86.141571 201.983398 105.200325 217.999374 109.476128 224.973038 84.292236 241.996033 72.838249 252.970596 991.790649 254.983765 69.599106 256.980957 113.232224 267.992371 7230.157715 268.01651 87.686287 269.989471 1579.502441 270.006256 488.302399 270.013977 159.784225 282.010162 543.828186 284.00174 49.797623 312.008118 24.542356 312.018555 801.247314 314.007599 31.741798 314.018829 308.703094 385.107971 520.249634 387.105713 144.474854 END IONS BEGIN IONS TITLE=CCMSLIB00016269657 PEPMASS=489.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12749171 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1ccc(Oc2cnc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)cc2)cc1 INCHI=InChI=1S/C22H18F2N4O5S/c23-15-6-7-16(24)21-19(15)18-14(10-32-21)20(18)28-22(29)27-17-8-3-12(9-26-17)33-11-1-4-13(5-2-11)34(25,30)31/h1-9,14,18,20H,10H2,(H2,25,30,31)(H2,26,27,28,29) INCHIAUX=DVOOAPIDOUTYBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269657 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269657 SCANS=5776 39.023506 68.177628 42.034557 58.779339 44.049755 457.615723 44.056767 16.738533 54.034779 32.993191 56.049774 1536.958008 56.056358 52.330078 67.041611 121.032799 69.056938 182.393372 79.980515 85.440605 82.052299 18.408855 93.044319 22.448544 94.052368 690.545593 103.053413 134.264832 107.012825 38.942486 107.030693 28.41012 108.025291 76.857231 108.04422 79.236359 109.039528 41.744961 115.05426 152.22702 120.032722 218.507645 123.059731 175.867569 127.035484 1746.7052 127.053658 35.499783 130.06427 401.966461 131.048904 86.812546 133.044785 3089.488281 133.052765 169.431625 133.059097 28.412884 134.508286 10.708646 136.02121 29.656504 140.049026 213.923721 140.055496 52.051857 142.041199 49.992943 142.047272 118.31469 142.06572 28.212952 143.029831 938.731689 150.071625 247.600494 151.035431 601.585266 151.055527 308.496704 153.051117 6593.994141 153.062485 62.089962 153.068604 27.343658 155.029739 365.723846 156.025696 1368.73645 156.042923 38.342915 157.046646 50.560116 157.075729 168.065445 158.043304 25.01334 158.06041 242.971481 160.05574 62.747002 161.039291 605.779053 168.0439 157.472092 168.06337 52.621078 169.03334 69.191162 169.052048 1530.26062 170.040512 33.772064 170.05069 51.989231 178.067825 492.392792 181.046082 7477.365723 181.059616 53.17371 181.066727 141.090332 182.027405 11.374665 182.041 10.660986 185.070023 293.800262 186.0569 58.95219 186.078369 719.512573 196.049622 29.697632 196.056534 136.901413 198.072586 12449.269531 198.089325 56.718899 198.113556 35.438046 199.052658 10.526402 199.082489 65.078613 211.048233 53.040565 212.056625 183.049637 227.038284 22.780216 227.044983 170.48172 239.057632 147.174881 249.028946 65.938736 249.034821 190.731659 266.059265 5197.52832 266.078827 50.201744 267.042358 49.265945 267.048218 104.424995 267.300476 11.032552 267.502228 11.680366 268.047058 65.780914 268.056976 181.293488 275.015656 31.679672 292.038513 21106.941406 292.054108 48.232124 292.060883 66.476021 292.084229 18.773424 293.198578 14.730937 293.375366 17.961397 294.02478 20.1497 294.03476 533.747742 294.049835 44.910946 294.259125 12.973595 309.064484 290.851288 321.061493 105.812576 321.068604 57.756947 359.082184 47.868111 407.077362 26.51915 446.101044 38.635139 472.095764 66.146271 489.104584 2057.124512 489.135681 49.062546 490.120117 17.799168 491.092407 23.522118 491.101898 135.79747 END IONS BEGIN IONS TITLE=CCMSLIB00016269658 PEPMASS=611.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=manidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269658 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269658 SCANS=5777 59.989265 75.272446 67.018814 61.710453 68.049957 488.466827 78.046936 47.575241 83.060852 1142.244141 83.066742 67.382248 84.069496 320.976227 94.069244 96.868683 97.076088 110.660645 99.091934 198.767349 111.092201 2776.871094 113.107948 510.563141 113.113388 190.342392 128.062927 398.824097 129.068665 114.780746 129.102692 1828.273804 139.054825 46.084946 141.069809 392.911499 142.073212 96.007652 150.054596 45.113949 151.045654 54.750748 151.054962 1618.414429 151.893692 52.156544 152.062134 23022.679688 152.077377 419.292633 164.858994 60.170803 165.003296 52.818577 165.052032 82.093018 165.070221 28804.808594 165.086426 289.169739 166.004105 77.538017 166.501633 51.161045 166.534409 55.67659 166.609222 50.85799 166.65065 42.399857 166.812164 58.880562 166.832687 151.94281 166.844391 163.058258 166.874603 172.539688 166.882614 126.891495 166.891663 72.100426 166.906693 143.081116 166.916321 168.078598 166.93248 86.885262 166.944092 138.620514 166.974792 449.507355 166.985245 332.300262 167.018417 80.216888 167.035629 481.57309 167.04245 264.225647 167.05426 442.307861 167.062744 443.211548 167.06987 351.441986 167.086212 1236470.75 167.101776 61997.921875 167.196289 1615.320679 167.206024 352.979797 167.282776 56.122265 167.295792 87.009026 167.301804 39.452324 167.442322 41.05061 167.451019 155.724731 167.460541 2800.398193 167.469009 1130.887573 167.535233 92.860344 167.601181 47.027981 167.981171 43.753838 167.99881 69.19278 168.008041 49.223698 168.029922 88.562965 168.044434 65.875175 168.074905 63.595592 168.268494 77.764633 168.769669 43.1064 168.811829 53.816082 168.854172 38.699177 169.065948 133.883392 179.057724 112.823105 181.089706 47.878735 209.081757 66.137123 227.088699 128.784714 253.074554 41.592651 254.079727 113.902092 268.095764 85.10778 269.106628 223.205902 283.070557 83.353966 283.078125 58.76239 298.096771 79.476822 313.082306 102.347557 315.033142 54.574268 315.09787 9351.975586 315.116058 116.017281 331.092773 106.36161 359.123901 2101.219238 360.126984 535.768127 361.130188 66.988022 399.204498 38.685329 411.161713 231.964569 412.172913 89.036224 443.192108 1833.309814 443.21463 90.38739 444.19516 402.122437 445.196716 43.482845 609.27301 167.166092 610.2771 53.295216 END IONS BEGIN IONS TITLE=CCMSLIB00016269659 PEPMASS=632.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Efonidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1 INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3 INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269659 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269659 SCANS=5778 38.015926 76.708054 39.023811 272.128143 41.039707 860.900635 57.070541 103.827888 65.038864 606.439026 67.01873 125.977882 69.070381 3902.811035 79.053741 206.654572 87.08387 98.471329 88.039482 77.113037 90.943375 88.49987 90.997078 89.513405 91.016113 128.540939 91.033188 159.913193 91.054794 109543.007812 91.065704 3732.23877 91.331192 317.75827 91.337212 322.374634 91.958687 64.220726 98.000259 362.113708 99.079704 107.310173 103.054924 87.311508 105.07019 12964.050781 106.064957 3891.650146 111.043823 501.146851 115.055077 316.176483 117.057373 897.622498 117.068993 944.208618 118.064941 9169.418945 118.07769 342.148865 119.073135 12822.078125 120.023079 218.902313 121.00383 95.104584 132.080826 14601.541016 132.102982 88.661514 133.040009 66.627754 136.075043 176.143494 138.03067 84.420158 149.036011 166.819046 150.095001 182.126175 164.045395 61.476341 166.063736 58.896103 171.070053 228.609283 180.079147 79.09391 190.060593 71.616325 195.103592 66.235321 208.111313 160.112137 209.084137 1303.797729 210.113907 149.786926 210.128052 39378.019531 210.145889 436.222565 211.086609 87.543045 212.068726 179.504089 217.061218 1209.370972 225.079834 215.172913 228.138428 5791.879395 240.095566 57.416962 245.063461 152.605057 254.063416 100.426773 255.076599 3273.966797 256.086243 206.794495 257.092102 969.912842 268.097687 270.39563 269.09726 100.14402 271.039642 450.530518 272.038574 104.158058 272.047394 139.938889 273.05484 370.36026 289.049011 1856.971802 300.110077 78.059204 301.038971 246.030304 302.044128 614.642212 303.050232 131.70079 306.053986 360.580963 307.059204 419.646179 308.15213 67.184143 310.127045 96.927299 317.034546 632.618896 318.041199 139.958618 319.048126 9513.741211 319.076996 75.056656 325.154144 712.65741 335.030029 108.462074 335.043091 4103.09668 335.067566 68.502838 337.044495 148.138672 337.058777 8830.21875 343.093323 289.621094 353.052948 137.046295 357.112885 1157.106201 363.074158 1218.156982 373.095306 2707.79834 374.112885 722.710205 375.123291 994.076294 377.134521 93.356812 378.132446 75.042061 381.083435 183.793854 387.110992 453.051147 388.11908 11121.692383 388.145599 109.52832 390.097656 1403.6698 403.103058 531.497192 404.112091 258.491638 404.89209 77.080154 405.06369 266.673401 405.121674 188951.328125 405.145203 13628.4375 405.718445 573.268311 411.122864 70.548309 419.176605 137.613083 421.117737 1415.358276 449.147491 41626.421875 449.173401 733.234924 450.168915 134.023621 450.582611 71.453606 469.188324 134.650208 470.189911 59.626751 495.168671 241.181305 524.194031 835.125549 524.214844 83.782608 540.188171 119.914047 632.230713 178.360504 632.253845 851.420776 END IONS BEGIN IONS TITLE=CCMSLIB00016269660 PEPMASS=384.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tandospirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2 INCHIAUX=CEIJFEGBUDEYSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269660 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269660 SCANS=5780 44.050369 119.360329 54.033806 89.442467 56.0508 113.497093 77.039658 110.680748 79.054405 1463.967529 80.04969 697.148376 81.044678 300.842712 93.069839 854.420044 95.060242 1432.857056 96.055588 323.906647 106.039536 189.641998 107.085617 688.936462 120.055862 264.302216 120.081619 1104.585205 122.071228 23792.173828 122.085915 183.42543 133.064194 249.734924 148.086533 4127.484863 149.093887 214.403717 150.090378 847.377808 150.102432 2382.642822 166.087616 3328.802979 178.086395 3159.5271 220.132584 2952.175293 220.144287 77.900818 263.175842 2886.715576 341.195282 193.422287 382.224854 181.423096 384.23938 15552.618164 384.263 65.783234 END IONS BEGIN IONS TITLE=CCMSLIB00016269661 PEPMASS=496.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mibefradil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32) INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269661 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269661 SCANS=5781 41.039692 41.027107 42.034771 30.27227 44.05069 32.517715 58.065262 83.845215 65.038895 22.255426 69.070847 127.105721 70.065849 31.831089 83.086342 20.095573 84.080994 3105.814453 84.09198 42.266937 85.077393 16.123642 85.087746 40.733162 92.047783 17.558762 104.048981 22.100058 109.045113 16.9478 131.059113 152.939972 133.041794 33.06633 135.059982 474.637756 135.077637 16.698254 146.052307 87.213074 147.060989 185.153702 147.074203 13.564552 149.078369 17.126564 157.076019 459.600311 159.079788 15.676358 159.091583 8361.84668 159.104874 139.864655 159.115494 21.180922 160.088989 35.731056 161.076706 438.18222 161.084549 26.266764 173.075684 24.368448 175.092209 189.519073 190.134552 332.924988 202.122437 38.008945 202.134109 4211.086914 202.145737 37.128056 203.129395 57.197495 203.144974 21.599348 217.139236 203.156067 406.265259 753.452881 407.26062 20.135887 497.300018 18.061766 END IONS BEGIN IONS TITLE=CCMSLIB00016269662 PEPMASS=381.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WAY-181187 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12 INCHI=InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2 INCHIAUX=RYBOXBBYCVOYNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269662 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269662 SCANS=5782 69.975403 68.037468 77.03894 89.280762 87.995392 48.803844 95.990463 3335.770752 103.054367 381.162628 105.069679 126.725616 111.00087 438.669342 112.989655 132.069748 115.005295 477.475708 115.054756 1778.351929 115.063316 39.832928 116.050385 375.126892 124.008949 297.276672 126.996513 274.34848 130.064941 13535.90918 130.082413 35.603695 130.123566 13.822097 131.060593 384.608826 132.081146 1970.340088 133.064438 86.406799 140.04892 119.597092 142.065186 7682.227539 143.072769 229.073013 144.961914 5592.009766 146.958862 783.545898 148.974838 52.489586 152.02887 98.286041 154.065079 255.3405 156.962128 2025.820312 158.959213 303.633698 158.978043 5495.96582 159.091782 6307.930664 159.106049 113.834305 159.976822 13.285671 160.076111 320.371857 160.974258 941.980957 171.98616 55.379349 172.956894 1544.641968 174.952789 390.903931 204.926971 69.673462 220.923782 4837.608398 221.931198 36.347504 222.921158 1351.493652 222.940125 1528.856689 222.951645 73.126884 223.052505 703.538513 224.935425 320.644196 252.058762 79.149658 264.059326 75.747231 288.035858 96.544487 300.037689 834.364441 302.03418 213.523026 351.996216 1085.297241 352.011139 46.103466 352.990448 27.766806 353.989685 78.81839 363.996826 186.751541 END IONS BEGIN IONS TITLE=CCMSLIB00016269663 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3081031 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21) INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269663 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269663 SCANS=5783 79.021294 44.056877 305.037384 29.283144 305.044342 85.945892 376.081543 148.56131 END IONS BEGIN IONS TITLE=CCMSLIB00016269664 PEPMASS=354.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3081031 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21) INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269664 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269664 SCANS=5784 42.035046 44.012642 43.018726 344.430573 44.050407 1526.815552 44.056938 103.830811 77.038628 169.909363 80.057442 22.358183 90.054939 725.074951 103.014465 43.081989 103.054314 2940.615479 103.065178 108.021866 105.071693 75.725861 119.048546 257.483704 130.995193 56.990788 131.048767 5732.263672 131.056671 49.267487 131.064621 46.438602 135.043945 1731.244751 135.052948 26.372478 149.059128 82.111389 159.043091 195.656845 161.05986 3815.574951 161.07486 52.579033 189.054382 7262.678223 190.06543 61.012661 223.042435 4281.01123 223.055405 23.509048 225.039551 150.342987 266.084534 75.021896 END IONS BEGIN IONS TITLE=CCMSLIB00016269666 PEPMASS=341.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=934628-27-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cn2ccc(OCCc3cccs3)cc2=O)cccc1N INCHI=InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3 INCHIAUX=YCLREGRRHGLOAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269666 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269666 SCANS=5786 42.034966 886.235291 51.024124 124.860008 54.033855 325.719727 65.038651 309.258453 67.054703 330.079376 77.038925 4601.860352 77.046837 39.098297 79.054619 1719.391724 79.060379 175.898056 80.049782 637.757263 91.054276 4189.848633 91.061653 139.216248 92.049118 824.500427 93.057709 906.741882 93.069878 4557.02832 95.049881 328.135773 102.046043 240.940491 103.006577 65.510857 103.036247 72.534088 103.054153 7844.651855 103.062683 244.223267 104.063118 58.129982 105.045677 158.967117 111.026405 718.024109 118.065453 489.599274 119.071465 747.667847 119.745583 82.77771 119.809128 52.763485 120.024635 106.20018 120.037628 76.550591 120.046516 83.75573 120.06501 194.698425 120.071098 123.625656 120.080864 99690.835938 120.089104 52.780704 120.094032 1533.397095 120.398323 85.338043 120.560364 17.188942 120.666412 13.534024 120.711693 15.81496 120.799919 15.51469 121.053596 62.310528 121.064407 101.20549 121.130791 25.081778 121.16349 18.730473 121.208588 21.375011 121.271431 14.820521 121.280815 22.876081 121.304291 11.162737 121.372765 11.178678 121.736809 12.204917 122.079788 13.917451 230.100616 31.049055 END IONS BEGIN IONS TITLE=CCMSLIB00016269667 PEPMASS=316.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mitiglinide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1 INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23) INCHIAUX=WPGGHFDDFPHPOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269667 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269667 SCANS=5787 37.008968 23.630192 39.024681 42.285831 43.055199 78.681389 53.038429 35.045422 55.054924 454.949799 65.03965 64.692513 67.054649 3332.78125 67.058327 20.295174 67.062378 115.207565 69.069565 172.843445 70.030235 19.124748 79.053696 261.425293 79.058525 39.76503 81.070351 993.111267 81.078461 14.565814 82.029541 28.024057 83.086037 374.685272 84.042854 21.460783 91.054382 1418.417603 91.06636 17.690403 94.078217 38.303612 95.047813 40.370522 95.085541 820.149109 95.092247 31.884327 97.100227 36.375771 107.085426 302.123505 109.064583 59.236923 109.101151 2857.787598 109.109245 62.494347 110.096275 11.182413 115.054367 364.333527 117.06971 3237.481934 123.079742 79.79834 124.112602 514.349609 124.12075 13.609991 126.12767 3907.067627 126.136185 27.44511 127.053917 117.367882 129.068832 69.63562 131.047882 58.385399 134.092651 30.266651 145.064819 3902.930664 145.074707 88.328506 147.080185 24.087631 152.107101 826.59021 155.060318 30.498371 173.059982 1786.523926 173.065628 29.407206 174.070572 18.36491 174.091125 50.464355 190.086044 302.33847 270.18512 1171.56189 271.180328 17.720726 298.180634 3001.92334 298.188965 24.159004 300.188904 32.723953 END IONS BEGIN IONS TITLE=CCMSLIB00016269668 PEPMASS=298.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mitiglinide [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1 INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23) INCHIAUX=WPGGHFDDFPHPOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269668 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269668 SCANS=5788 83.048813 19.85881 91.053612 98.266212 145.064804 196.452545 END IONS BEGIN IONS TITLE=CCMSLIB00016269669 PEPMASS=311.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avobenzone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3 INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269669 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269669 SCANS=5789 41.039116 128.548126 55.054184 108.343216 57.070496 219.480942 68.997536 493.875885 77.038521 1055.6427 79.054657 58.442467 91.054718 527.034729 91.060699 63.184998 92.025871 192.426117 93.073601 117.33757 94.040779 49.622341 103.054886 59.479176 105.034073 110.552322 105.07045 849.821228 107.049728 459.034393 109.064659 67.356026 115.053581 75.1119 117.069504 138.472809 118.078072 768.326599 118.086456 67.399269 131.086212 61.208397 133.100815 89.763641 135.043701 3783.541504 135.055496 165.71402 146.0728 643.101013 161.096176 4395.425781 161.110077 98.720612 162.222137 15.369872 165.992538 14.393779 177.055344 257.32254 203.10759 43.288162 237.090576 72.126564 311.165436 157.168365 END IONS BEGIN IONS TITLE=CCMSLIB00016269670 PEPMASS=259.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Leu-leu-ome [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C INCHI=InChI=1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16) INCHIAUX=AJMOLNFDYWTVQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269670 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269670 SCANS=5790 37.007828 175.485199 39.023354 731.022095 41.038849 2831.728271 42.033794 97.41729 43.054585 5816.023926 43.060562 135.222916 44.050041 15228.203125 44.096333 27.685591 57.071808 180.733521 61.986633 62.935982 69.069962 1314.796265 69.077019 106.051109 86.06369 75.458397 86.096542 33895.132812 86.107468 266.794189 86.153244 14.56361 86.590424 38.884064 87.093567 530.948486 88.039238 34.681026 146.117844 1573.015137 END IONS BEGIN IONS TITLE=CCMSLIB00016269671 PEPMASS=317.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Suloxifen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C18H24N2OS/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3 INCHIAUX=HSOWGTFAGFRXKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269671 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269671 SCANS=5791 42.034161 585.979065 44.049892 5999.415527 65.038177 214.31604 70.06514 398.101868 72.080719 14700.712891 72.089661 109.436653 77.039185 176.046066 78.046021 75.025665 86.096169 707.806091 91.054634 65.095551 93.0326 67.056114 96.002853 85.305443 97.010445 552.626221 100.093369 40.617073 100.112015 38785.804688 100.123001 121.636017 100.254051 74.189072 100.841484 28.121597 102.011505 30.514656 109.010704 932.222839 125.005615 505.893341 141.069046 127.310837 154.07811 86.735397 171.025818 55.415142 174.049896 59.437397 185.040588 458.814056 186.049576 2867.043701 202.046234 73.498291 203.05246 934.093445 244.079559 3127.766113 END IONS BEGIN IONS TITLE=CCMSLIB00016269672 PEPMASS=503.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=K-604 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1 INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30) INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269672 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269672 SCANS=5794 42.033882 81.024078 56.049858 373.060974 68.049644 200.464539 70.065376 222.778137 80.048889 82.607864 82.065247 777.387756 83.061325 262.162262 83.072929 58.619904 84.080589 332.806732 96.067818 66.325165 96.075508 27.34819 96.081123 189.380692 97.076141 2594.940186 97.170853 54.812428 99.091156 224.990372 109.07518 47.035984 110.083046 59.161533 111.091606 546.10144 112.099525 2552.539551 112.108376 168.28566 119.061958 100.541771 125.107224 4141.257324 151.031418 152.189377 161.07132 65.359634 165.043762 72.670181 177.041763 40.892509 177.04866 1141.298096 183.006485 179.837585 193.042587 164.56781 201.052628 133.378525 213.051178 184.191483 226.022476 1551.741821 227.032486 189.443329 229.028885 97.44799 241.046188 9951.320312 242.147171 30.836519 243.041885 538.670959 305.143036 41.402988 324.106964 223.181259 327.137573 129.250031 353.146759 3096.910156 353.161072 118.198555 353.168182 78.510612 END IONS BEGIN IONS TITLE=CCMSLIB00016269673 PEPMASS=520.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=H5XZ7LKC6C [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1 INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36) INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269673 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269673 SCANS=5795 74.040138 395.646301 78.033699 101.841148 94.046074 3165.177002 96.044579 104.806831 110.039558 74.295311 111.047295 124.165756 129.021469 2477.770508 131.018677 298.90802 132.05983 71.113197 141.020065 190.204819 143.016174 70.398819 148.055115 85.318123 155.000061 311.512054 160.054581 112.756615 169.015991 338.999237 177.0242 201.966141 188.052765 139.511765 195.031998 1057.266113 197.028778 238.45163 203.062012 123.925179 205.077316 3979.457031 207.032242 103.342682 223.026932 3401.431152 225.024078 691.66626 231.052963 135.018463 271.088562 931.651123 298.058807 56.325378 299.082672 4604.487305 311.077972 78.675461 311.084778 88.601028 316.06604 1078.335205 318.062805 157.450897 392.122284 2743.617188 392.263702 23.816763 409.08371 129.738632 411.083557 57.798367 502.127747 563.872253 504.118652 28.872797 520.134949 212.530151 END IONS BEGIN IONS TITLE=CCMSLIB00016269674 PEPMASS=542.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=H5XZ7LKC6C [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1 INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36) INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269674 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269674 SCANS=5796 321.063568 276.290863 333.06665 43.435471 414.108948 151.225311 542.093994 57.711842 542.119263 467.638916 544.103149 25.675045 544.115723 117.97393 END IONS BEGIN IONS TITLE=CCMSLIB00016269675 PEPMASS=567.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prednisolone metasulfobenzoate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1 INCHI=InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36) INCHIAUX=WVKSUFYQOHQCMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269675 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269675 SCANS=5797 42.130589 11.0 44.464973 87.0 567.262573 54.0 596.477905 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269676 PEPMASS=545.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prednisolone metasulfobenzoate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1 INCHI=InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36) INCHIAUX=WVKSUFYQOHQCMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269676 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269676 SCANS=5798 69.033829 52.217628 73.009293 62.2416 79.054558 29.377335 81.032799 41.171963 91.053345 79.314056 93.070473 41.730858 105.070175 142.934875 107.087357 123.323235 109.028214 64.231445 109.063164 43.20232 115.054199 29.514273 119.085861 160.856995 121.065353 685.697693 121.071594 99.108315 125.0625 46.224274 133.066116 52.070892 135.080429 139.626022 145.063583 50.563 147.079865 1027.879883 158.069763 38.747509 159.082245 90.632195 171.081299 429.219604 173.096298 282.406158 184.990173 1816.230103 184.999313 28.6635 187.110672 47.920631 189.127487 53.643341 198.098389 20.623859 199.110825 111.107018 208.089584 68.268417 211.113968 62.202911 221.097351 72.012344 223.11171 445.581635 225.12822 65.169174 231.080978 56.998886 238.132996 28.566463 239.142975 188.501999 241.161194 36.254402 264.149078 39.285904 265.157043 128.255905 274.135284 86.088631 276.144318 22.061991 279.175232 103.033455 281.14566 24.111382 289.148254 29.739788 289.157837 318.344116 307.168701 187.025009 491.15329 31.325861 END IONS BEGIN IONS TITLE=CCMSLIB00016269677 PEPMASS=388.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVL-3288 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc(C(=CNc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)c1 INCHI=InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25) INCHIAUX=VMAKIACTLSBBIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269677 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269677 SCANS=5799 25.399761 126.0 29.434088 89.0 41.039803 92.0 43.018341 214.0 54.033241 181.0 54.49683 64.0 55.018112 203.0 55.054443 1340.0 55.060612 121.0 68.035736 44.0 69.034309 132.0 69.070854 112.0 70.066444 117.0 77.039062 346.0 81.033653 221.0 82.028755 2518.0 82.074722 88.0 87.021889 90.0 90.03196 92.0 96.045479 138.0 98.059631 3818.0 98.070892 108.0 99.00164 168.0 100.339142 29.0 101.038879 94.0 105.056442 78.0 110.999336 1289.0 112.996452 197.0 114.031525 104.0 115.05352 92.0 117.056808 219.0 122.998634 231.0 124.039253 711.0 125.016228 62.0 126.009186 466.0 127.424774 45.0 128.008743 112.0 128.050415 281.0 129.012039 197.0 129.045029 93.0 129.050385 108.0 129.057083 816.0 129.870636 36.0 130.121338 39.0 131.073135 458.0 132.56749 116.0 138.011093 2074.333496 139.007141 434.0 139.116699 55.0 139.851257 30.0 140.025894 185.0 141.05928 68.0 142.034683 131.0 142.176971 41.0 144.044571 194.0 145.066162 97.0 149.987732 40.0 150.010925 1954.263428 150.898926 87.0 151.01857 308.0 152.008392 113.0 154.065094 223.0 157.047363 82.0 157.053268 75.0 158.084381 145.0 162.007111 91.585861 162.01207 202.414139 164.026489 917.0 164.037949 56.0 166.041519 242.0 166.065811 58.0 167.609619 32.0 172.0979 195.0 175.017929 112.0 175.061569 75.0 178.006058 1333.0 179.442184 43.0 180.000153 125.0 180.019196 587.394409 181.029922 65.0 183.091888 80.0 185.048218 441.0 192.020554 1124.0 192.832458 25.0 193.011337 86.0 193.028 181.930862 194.160782 44.0 194.506714 27.0 198.078033 78.0 200.097092 235.0 204.023895 88.0 205.498215 54.0 205.960022 43.0 206.000244 7288.881348 206.023956 119.0 206.036667 71.0 207.074997 100.0 207.778488 54.0 207.871323 47.0 207.997849 1426.0 208.768997 54.0 219.029099 93.0 220.015533 3233.396484 221.027985 37.0 222.011749 469.456207 222.588181 49.0 222.749893 40.0 224.012787 94.0 226.001923 199.0 233.045364 188.0 235.062042 1463.012207 251.064545 75.0 260.035065 77.0 261.04657 90.0 262.03717 91.0 280.038971 61.0 302.024719 86.0 329.012909 87.0 334.021057 176.0 347.033844 134.0 347.040741 72.0 1165.5625 131.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269678 PEPMASS=476.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163271 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(Cn2nc(-c3cc(C)c(Cl)cc3)cc2C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1 INCHI=InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(15-24(32-33)21-10-11-23(30)19(2)14-21)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34) INCHIAUX=GCPSYQZTPNIILP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269678 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269678 SCANS=5800 67.054207 122.831612 77.038307 767.159363 79.054268 1326.267944 79.061554 76.918686 81.070053 1346.707886 95.086914 202.964844 103.054192 903.092102 105.026588 98.568169 105.060272 74.677078 105.069611 42000.414062 105.080528 407.273926 105.367043 19.953108 105.697121 16.050789 105.72583 18.466896 105.943306 22.375622 106.006081 24.972221 106.063507 32.920578 137.132248 268.360413 219.030914 546.399353 236.057739 534.840149 238.05545 70.349594 251.046188 56.041359 372.184387 340.510925 END IONS BEGIN IONS TITLE=CCMSLIB00016269679 PEPMASS=290.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=60547-97-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(N)nc(N3CCNCC3)nc2c1 INCHI=InChI=1S/C14H19N5O2/c1-20-11-7-9-10(8-12(11)21-2)17-14(18-13(9)15)19-5-3-16-4-6-19/h7-8,16H,3-6H2,1-2H3,(H2,15,17,18) INCHIAUX=APKHJGDGWQDBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269679 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269679 SCANS=5801 35.543411 17.966774 41.045208 43.535156 42.041603 76.967346 43.035187 93.783989 43.06168 92.322227 44.055428 816.253296 56.053139 77.019356 58.070625 53.834179 70.067986 1810.167358 70.078552 18.699036 78.035576 24.369141 79.058075 39.10358 81.036598 21.362652 87.092987 209.141968 90.03495 35.023277 91.043602 101.091164 105.044548 109.908142 106.053795 339.139313 117.044876 34.779953 118.051971 104.12558 130.052338 88.733162 131.048843 28.531021 133.038727 183.816101 134.046631 63.536514 134.058945 84.416382 144.069733 144.950195 147.031525 299.963654 147.056229 278.608734 147.065979 56.346172 148.074173 161.249802 150.05368 271.333435 159.056412 79.774239 160.05101 202.352142 160.076508 86.430077 161.069504 117.849197 162.039444 71.456131 173.082062 29.679224 174.089981 1051.829468 175.049896 115.248871 175.060776 65.398201 176.067871 128.871536 177.066132 295.594696 177.076584 337.773682 179.080353 34.95285 185.059738 11.389764 185.082718 213.964233 186.064117 51.058231 186.084076 41.665001 186.090485 273.5784 186.099976 17.53196 188.045715 240.296768 189.067413 123.270775 189.076141 159.832077 191.070114 64.012344 191.081894 292.504486 201.073318 90.857536 202.084366 524.951233 203.092941 1634.741455 204.071503 209.012634 204.078766 226.76857 205.071518 1247.304932 205.089737 23.142885 206.073822 10.317576 214.06044 45.157764 215.094254 65.646561 217.071106 123.892059 218.0811 167.320938 221.103516 5435.897461 221.118347 11.660452 221.126633 29.515465 222.097534 20.280062 222.116257 28.067633 229.070419 195.694824 229.106506 42.931946 229.133118 13.224062 231.087708 5855.006348 231.102478 42.456551 232.08429 63.128254 233.09462 49.359127 233.114532 23.327217 234.025635 24.043365 234.108521 81.03688 245.102234 382.399323 245.106354 36.594826 245.124466 176.461075 246.10202 41.23418 246.137817 100.601608 246.146179 49.814587 247.051178 17.39435 247.118851 14916.444336 247.929077 12.668139 248.114349 206.984055 248.741913 19.565248 257.104065 441.008545 273.134552 619.940857 273.14093 15.702309 274.128998 1042.785645 275.12674 13.77115 288.146362 216.659714 288.153809 31.231955 290.106964 23.92223 290.161469 10311.763672 290.179443 46.601673 290.189148 10.587177 291.156219 10.240767 END IONS BEGIN IONS TITLE=CCMSLIB00016269680 PEPMASS=546.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MC-4R Agonist 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(C)c1c(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3c(F)cc(F)cc3)CC2)ccc(Cl)c1 INCHI=InChI=1S/C30H38ClF2N3O2/c1-18(34-19(2)37)25-14-21(31)6-8-23(25)20-10-12-35(13-11-20)29(38)27-17-36(30(3,4)5)16-26(27)24-9-7-22(32)15-28(24)33/h6-9,14-15,18,20,26-27H,10-13,16-17H2,1-5H3,(H,34,37) INCHIAUX=ZCWVNCMFYHPHCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269680 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269680 SCANS=5802 39.029293 44.419823 41.045643 87.923058 42.040882 69.031242 43.023716 28.044321 44.055565 1359.676514 44.059555 66.984062 55.022392 730.622742 55.058556 33.613895 56.053761 4565.842773 56.060314 160.198685 57.07402 1414.214355 57.081371 68.345131 58.03318 34.694038 58.069088 984.659729 60.04821 1437.72229 60.054733 57.937092 68.053009 163.290451 70.067924 269.94104 84.08271 55.156956 84.090881 67.056976 86.062553 138.332336 96.045143 58.241604 101.021584 30.894192 115.053307 85.572578 121.045525 80.091133 127.035515 1528.581421 133.046829 97.600723 135.059814 158.626175 139.034668 103.513824 141.046219 63.898392 141.051331 387.461761 142.077423 48.261967 145.045425 116.889053 149.01413 83.398056 151.031113 118.594849 153.040634 77.071999 153.051071 1832.754517 154.040359 36.696701 154.055893 66.763985 155.086243 81.811333 156.062408 1198.531128 156.093292 80.060944 161.038605 63.318771 162.070023 129.126526 163.032181 467.566772 163.054184 81.541992 165.027634 151.697845 165.050583 1934.32312 167.030594 75.421341 167.040161 25.96007 167.062164 50.004906 168.062485 1398.299072 169.103958 24.000938 170.110718 105.348099 173.049622 111.079613 177.048065 202.287125 179.043396 73.101463 179.061737 114.485313 180.062012 440.804169 181.046051 1861.898315 182.077728 6062.393066 182.092499 33.384243 182.103989 112.038452 183.076477 104.795303 191.061432 1092.323242 193.059906 136.741776 205.078171 138.607391 206.069885 31.047794 207.07164 59.625805 208.088028 55.761818 209.066376 51.110832 209.089264 37.170937 210.07251 6251.42041 217.078033 23.711634 220.088562 328.281097 222.085419 29.527557 222.104324 2996.19043 222.11113 122.351479 222.115417 30.831167 224.101578 882.125061 224.108704 59.053936 234.10498 249.040039 248.084824 61.470734 250.081207 77.12973 250.103104 57.369511 251.10318 56.131203 251.135529 53.505161 252.098572 39.365475 266.132721 85.424568 267.138397 57.587494 279.124725 219.191345 281.124664 99.624222 281.141937 5820.083496 281.158142 102.013817 283.139069 1578.836792 293.141754 5909.257324 293.157623 86.110695 296.134705 51.414848 307.141998 34.742531 402.137238 57.028763 431.17041 515.249268 461.181122 1754.687378 463.180176 647.650391 463.196655 33.649372 473.182343 20.538555 475.184479 83.467743 488.189453 86.771362 490.112488 18.816734 490.169556 25.563959 490.175964 30.515629 490.182526 135.81839 490.207306 18715.787109 490.233551 179.779099 491.754364 19.889723 492.135376 25.906046 493.189026 82.4104 493.370911 23.926697 494.094116 25.404156 546.248352 195.560562 546.269836 9723.167969 546.293335 43.257095 546.295715 101.369736 546.318848 36.324459 547.244812 32.661964 548.25708 18.025391 548.312195 24.482885 549.250549 26.415026 549.901062 26.947966 END IONS BEGIN IONS TITLE=CCMSLIB00016269681 PEPMASS=490.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SM-6586 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C26H27N5O5/c1-16-22(25-28-21(29-36-25)15-30(3)14-18-9-6-5-7-10-18)24(23(17(2)27-16)26(32)35-4)19-11-8-12-20(13-19)31(33)34/h5-13,24,27H,14-15H2,1-4H3 INCHIAUX=HHVCXSOKQHQGFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269681 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269681 SCANS=5803 39.029472 26.041067 44.055439 75.177887 64.227959 28.91436 65.041321 379.580688 65.048882 39.505711 66.044418 42.952866 67.020828 137.967255 71.062943 116.166016 83.235092 23.310011 85.754433 25.851074 90.921532 27.320562 90.942642 58.165504 90.964981 47.788467 90.990944 24.365658 91.011375 33.453484 91.019737 102.607445 91.026932 57.286541 91.034882 46.163326 91.043297 74.101967 91.055923 126599.835938 91.067215 3166.401123 91.13681 29.082598 91.326561 26.387949 91.332527 375.729095 91.338478 317.387817 91.521996 31.141327 91.529167 20.191769 91.641602 22.811972 91.658012 26.332357 91.676865 22.660795 91.715446 17.028629 91.741989 16.483902 91.852737 19.419458 91.861061 18.379953 91.880745 19.600542 91.921097 28.124094 91.931412 19.990686 91.942169 27.053089 91.97155 31.98867 91.984291 20.00354 92.005249 36.020123 92.039772 36.503059 92.049095 27.841936 92.076363 29.047852 92.102402 21.094406 92.121017 19.887711 92.203415 17.96081 92.236389 19.160435 92.602737 18.714487 93.371109 17.203218 103.054482 56.938732 105.070473 91.096451 106.066071 1197.651855 106.074265 46.660454 118.065994 98.629707 120.081718 190.072067 134.058792 32.672436 134.080215 23.58164 134.096695 26333.824219 134.107635 115.340775 134.113342 45.226719 134.277069 16.746475 134.954727 16.943342 134.970001 20.25679 135.091141 93.201332 135.10878 85.726257 135.116852 47.375893 136.093399 43.158409 147.091202 155.378082 159.092255 25.756199 165.07962 54.308804 176.117722 1203.593384 176.123779 33.95953 208.073318 27.27631 209.084885 23.059286 210.090668 28.295652 211.092606 45.985111 211.099365 27.371725 226.087173 49.432983 233.089905 22.236439 248.102829 23.153883 255.074936 36.331158 268.095367 73.750702 269.105713 114.804939 270.106445 36.529854 271.071991 24.7003 277.13031 69.098961 283.073364 56.904327 298.094849 52.783546 299.095612 31.914553 301.117493 72.60424 313.079224 81.943069 313.084564 23.122072 315.097931 1753.613525 315.114502 55.193317 316.104279 23.770931 326.114105 55.93935 330.106415 30.416164 369.121674 60.931587 370.122131 23.397573 382.148926 72.199295 398.146851 17.435074 399.153656 44.378841 400.158081 28.909506 458.182922 25.97208 1082.005249 25.080246 END IONS BEGIN IONS TITLE=CCMSLIB00016269682 PEPMASS=358.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1079400-07-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(-c2c(N)nc(NC(=O)c3ccnn3C)cc2)c(Cl)cc1 INCHI=InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24) INCHIAUX=ZRJGMDIPCQOGNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269682 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269682 SCANS=5804 42.040485 127.226128 53.043083 293.923492 54.038376 1581.193237 56.053787 519.516296 81.046028 251.886368 82.030663 258.032013 83.06237 8385.942383 108.056786 69.035423 109.040451 40181.335938 109.054428 208.957779 109.128708 19.147917 109.342949 32.962311 109.637474 23.482574 115.054871 335.217621 128.047684 52.262684 140.050705 172.368942 142.06575 353.441498 153.057465 222.555115 155.060623 1223.032593 158.060852 392.021973 168.069794 343.25473 170.059799 753.913269 183.055527 2353.581787 189.265198 53.702465 190.028809 316.882965 197.070282 1901.725708 198.079086 14115.162109 198.092941 85.001137 198.103668 144.739578 199.094818 119.626518 203.034027 77.000565 206.037491 730.96698 218.024673 2506.193115 233.047821 14574.668945 233.059265 103.113068 233.089127 46.481438 234.042236 144.866928 251.057053 376.659119 253.055695 196.62709 261.030579 268.221588 276.054138 11854.094727 340.096863 3223.119141 358.107025 4748.295898 END IONS BEGIN IONS TITLE=CCMSLIB00016269683 PEPMASS=273.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ST-1535 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1 INCHI=InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17) INCHIAUX=CYYQMAWUIRPCNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269683 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269683 SCANS=5805 38.008835 31.206955 42.040462 15610.288086 42.048103 137.863602 43.035389 13645.083008 55.033867 1732.53894 57.049194 3910.7854 57.07373 591.180481 57.724911 24.008574 67.032272 2353.536377 68.027504 1239.178223 68.039635 126.775429 68.049202 49.449116 78.011169 734.025391 80.026512 1116.667847 80.039551 224.383453 82.042046 4141.358887 82.066231 63.174973 84.057243 670.153992 84.08271 546.3797 92.025551 225.896393 93.046402 305.268463 94.041466 11349.144531 94.066307 94.871407 94.544586 22.672974 95.036583 3747.646973 95.048851 402.842987 105.0327 96.737892 107.036613 915.857849 107.049309 261.718262 108.056549 457.920715 109.052124 4501.253418 110.071648 195.015411 118.041451 76.703598 119.035934 3416.794678 119.058311 180.761688 120.057968 318.94696 121.051521 2348.029785 122.04702 1222.214844 123.070358 349.633179 132.043732 417.571167 133.052109 716.474487 134.046356 487.534149 135.067078 1763.532471 135.082596 97.37291 136.062012 31166.478516 136.074768 346.662079 136.085587 30.677704 137.059158 669.859558 139.080139 94.048309 146.074112 140.841232 147.038651 69.75737 147.052429 359.811646 147.067215 151.59639 148.061096 929.704834 148.085022 70.172951 149.07019 1686.959106 149.082855 227.223892 151.111267 294.030945 160.085266 139.034805 161.056213 472.13504 161.068954 598.200623 162.078003 1395.357666 162.102066 136.165482 163.064453 228.050858 163.072586 1454.381714 163.096268 175.806213 172.063995 98.635788 174.07695 604.297607 176.080856 2124.988525 176.092743 1737.61731 176.105576 240.552429 177.100327 304.571411 177.115494 103.529045 186.063812 68.478584 187.07402 410.892975 187.095123 313.077881 190.077789 56.594929 190.09462 267.7435 190.106308 222.076065 192.125153 386.252502 201.087799 293.887817 201.109085 42.48101 202.082916 113.562096 202.096115 1119.04834 203.090897 3567.606445 203.111023 157.916351 204.124893 1085.73291 215.100266 224.304184 219.13533 5213.847656 220.368835 31.886904 229.120377 539.174988 230.102341 1436.651733 231.135406 332.01593 243.115204 117.59919 244.114166 86.581573 245.151367 1995.332397 246.146011 53435.085938 246.166229 513.536011 247.115982 51.953003 247.140244 282.531616 247.522766 12.664578 248.309967 23.951759 248.419998 14.890125 256.132019 291.098022 273.157349 37704.445312 273.178009 244.68158 274.171753 189.523087 END IONS BEGIN IONS TITLE=CCMSLIB00016269684 PEPMASS=388.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162845 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCNc1nc(C)c(C(=O)c2cc3c(cc2)nc(NC(=O)OC)[nH]3)s1 INCHI=InChI=1S/C18H21N5O3S/c1-4-5-8-19-17-20-10(2)15(27-17)14(24)11-6-7-12-13(9-11)22-16(21-12)23-18(25)26-3/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)(H2,21,22,23,25) INCHIAUX=QOHJPPRKSIULNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269684 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269684 SCANS=5806 39.030083 78.748909 57.073959 75.649544 73.012466 126.663406 113.017906 128.536942 114.001389 54.843575 115.03334 619.476318 141.011673 481.482544 158.035309 192.0168 160.051376 78.056358 186.02916 651.110474 196.046799 91.969872 218.058701 83.036324 232.018646 105.112976 300.05481 917.752686 332.082275 211.188675 356.117676 5062.20459 356.156738 43.974609 358.108948 128.895309 388.143555 819.028381 END IONS BEGIN IONS TITLE=CCMSLIB00016269685 PEPMASS=305.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=t-902611(Free base) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c([N+](=O)[O-])c(-n2ccnc2)nc(N2CCOCC2C)n1 INCHI=InChI=1S/C13H16N6O3/c1-9-7-22-6-5-18(9)13-15-10(2)11(19(20)21)12(16-13)17-4-3-14-8-17/h3-4,8-9H,5-7H2,1-2H3 INCHIAUX=FCIGOVAQWMOIDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269685 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269685 SCANS=5807 41.045494 116.350769 42.040012 492.225739 44.055489 108.305832 45.03915 146.824692 53.030132 124.177933 56.017883 186.112808 56.053642 468.658997 66.037338 243.269699 67.032318 850.169373 67.045204 111.31884 68.027443 979.982422 68.052864 507.019775 69.010651 289.814178 69.047302 2893.008057 69.060242 532.307495 69.996376 143.716324 70.031227 363.254974 72.082893 123.205315 78.035835 120.087631 79.03286 168.804062 79.044678 107.468231 80.051193 285.643738 81.046768 1051.188721 81.057121 183.114471 82.067604 261.215912 83.025299 112.451607 83.062279 156.538422 84.045891 1060.132568 92.038368 484.962982 92.05143 127.687454 93.033295 190.101318 93.045868 1265.480225 93.058479 165.704712 94.004448 449.518219 94.04126 1525.481567 94.053162 508.429199 95.023499 160.413177 95.062157 711.666992 96.056381 139.728088 96.07061 132.384659 99.068306 135.385178 100.076805 1026.093872 105.04541 183.52298 106.041832 211.352997 106.054085 486.559448 107.023582 120.158791 107.047768 410.615051 107.060921 737.381287 109.06147 97.244217 109.076019 127.3433 110.036736 138.05867 111.055138 165.443665 117.045502 171.593628 118.039543 284.751709 119.036079 417.484589 119.061409 645.539856 120.055359 1170.178589 120.067947 313.671722 121.051521 167.567535 123.030945 110.794868 123.067169 98.464005 124.05069 178.39183 125.071808 123.841759 127.087006 156.567154 131.058472 98.600777 132.055756 1747.842041 133.051743 396.476959 133.06337 3364.905029 133.076523 178.471436 134.086685 140.410767 135.067001 127.441536 136.049561 183.522064 136.099106 196.270309 137.083908 125.926155 144.055252 98.6819 145.050186 146.276093 145.07576 117.9618 146.070984 2025.245483 147.064911 442.505585 147.090134 105.773338 148.049347 170.984879 148.087006 1051.864868 149.059631 87.529434 150.06636 230.990952 158.045456 98.151924 159.060944 81.203964 159.067108 847.391357 160.086487 1796.485596 161.069092 177.171692 161.082809 502.944733 161.09494 4372.259277 162.077362 638.811035 163.061691 93.672737 165.065872 90.457748 171.041809 634.939026 172.062057 87.140747 173.082123 198.591751 174.077072 800.562317 174.103439 175.822052 175.062866 202.631073 175.099274 185.011978 176.092529 198.838257 178.074127 263.82373 185.079285 154.724304 186.077179 190.867111 187.097198 702.725281 188.093155 3131.029785 188.102829 253.904907 189.061676 126.05545 189.067932 205.682892 189.091797 170.034561 190.109909 421.233276 191.105316 1731.208862 192.088501 1206.457764 195.125046 91.562111 200.094437 627.613159 201.091034 173.643982 202.108307 2043.241577 202.122925 157.590942 203.093094 114.051208 203.103607 128.624771 204.086273 177.964294 209.10318 193.416321 214.109192 2648.637207 215.10553 242.438675 216.088455 365.101349 217.081192 108.764236 218.104263 980.00177 223.119141 103.101326 228.123077 577.193481 229.086517 100.407066 229.12114 130.477356 230.089493 107.904579 230.104965 397.077942 232.119568 346.02182 237.098114 135.395035 243.099777 207.557938 244.119354 3739.621094 245.113556 583.867249 250.13179 244.079865 257.11554 151.209503 258.134552 145.054886 259.131439 122.862297 260.114044 800.277527 273.111176 411.445679 275.133881 112.000069 287.124542 258.421326 288.134857 1316.616333 305.1362 15519.470703 305.156036 183.30513 END IONS BEGIN IONS TITLE=CCMSLIB00016269686 PEPMASS=533.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=209957-47-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1 INCHI=InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34) INCHIAUX=ZLUOAFAJSUPHOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269686 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269686 SCANS=5808 77.040337 55.50042 89.039833 158.593369 107.049042 50.238468 111.048134 84.697952 120.044174 100.498741 128.05014 187.979309 134.050568 32.659771 137.005371 47.386978 138.015106 44.782402 152.060562 78.298889 152.064484 42.654766 155.060593 59.656311 156.042557 56.064312 163.012009 240.800125 166.065857 356.637115 170.052643 49.665195 174.070114 40.397926 179.071365 140.428467 179.078201 38.574203 180.085495 34.818165 182.058716 40.322746 183.056534 185.17778 184.067307 31.777399 185.063248 124.746696 186.071823 984.591553 198.071182 743.95697 201.058228 32.059013 201.095596 30.965412 205.054367 61.149643 214.06636 37.79073 219.03302 42.354744 219.039597 58.253567 223.046509 41.704353 225.062454 158.549362 232.04158 42.874458 239.042892 587.396729 251.036087 35.394306 251.043488 2121.577637 251.056183 34.609447 252.052795 125.776802 255.103088 64.58651 265.044952 69.555443 265.057373 3718.572021 265.077057 82.982758 266.069763 33.84964 267.051849 87.109543 268.071014 91.069862 278.055084 52.784328 278.065002 3010.374023 278.079224 75.922272 280.058929 48.530739 304.044312 166.450027 334.063019 31.64348 334.091919 31.459703 348.11618 33.710278 350.104584 37.813622 350.112183 69.934761 352.076874 123.503242 354.095184 74.180832 355.104218 72.248024 366.105621 43.517765 368.120209 49.674351 374.102417 241.924866 377.097961 33.90794 378.101349 43.2187 389.112305 90.891243 390.098633 34.964809 392.089081 48.888809 397.101654 282.63858 398.098907 50.594296 399.09787 218.816849 400.08255 41.018555 409.123444 96.675316 415.098663 36.754364 416.091705 93.06041 416.101227 173.541855 416.10968 33.137112 417.083618 34.018017 417.109741 1958.521606 417.138123 52.199451 418.097107 96.420403 419.080231 66.823654 419.091492 66.998329 419.105804 985.865723 420.088806 291.386169 428.086578 35.446587 433.083069 118.127701 434.112854 40.804909 436.108276 133.270309 437.089233 35.112041 437.115112 10440.148438 437.13736 86.478348 439.11441 85.266228 447.109558 34.080677 448.078888 67.543037 453.085999 120.505264 453.093079 63.109261 456.074707 33.044052 456.083557 59.512291 468.100922 80.871361 476.08905 1598.389526 479.053741 54.582443 479.067535 376.56665 479.073486 90.254333 482.07431 139.11882 488.107452 60.248066 489.108429 31.809435 494.093719 281.33548 494.099945 144.53241 496.076416 247.380157 496.09433 9180.928711 496.120605 152.972488 498.068939 120.377899 498.089966 18529.285156 498.123199 60.406509 499.074249 3299.489014 499.111694 56.079948 500.061584 32.944942 500.09317 72.037346 514.103516 694.360474 515.099304 34.286762 516.080505 91.416489 516.100098 7010.945801 516.12793 107.297173 518.082153 43.931171 518.099487 211.280167 533.125305 413.727814 533.129639 307.076385 534.11261 37.088207 534.126709 53.388393 END IONS BEGIN IONS TITLE=CCMSLIB00016269688 PEPMASS=315.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=luzindole [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22) INCHIAUX=WVVXBPKOIZGVNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269688 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269688 SCANS=5810 55.059822 15.610261 91.056587 94.884834 152.077393 16.449083 221.116074 43.728867 315.140564 37.457203 END IONS BEGIN IONS TITLE=CCMSLIB00016269689 PEPMASS=338.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=danazol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4=Cc5c(cno5)CC4(C)C3CCC21C INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3 INCHIAUX=POZRVZJJTULAOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269689 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269689 SCANS=5811 41.045052 812.560181 42.040131 371.583069 43.024239 1517.763672 51.027874 426.107117 53.043251 665.207092 54.038227 563.184082 55.022415 1210.292236 55.058735 1594.161743 56.053837 2160.942871 65.041901 1429.159912 67.057373 4489.668457 68.05291 676.781311 69.035759 507.009827 69.072044 598.706543 70.03167 3654.732178 70.067856 5471.59668 77.040962 8466.5625 79.05658 9357.539062 80.051376 1605.723511 81.035355 1157.111206 81.071983 3987.442871 82.031601 462.483978 82.067078 1109.625488 84.04644 2429.986328 91.055595 20382.472656 92.050697 1220.317139 93.071342 9836.170898 94.066231 4249.756348 95.050179 1545.861572 95.086548 3162.20752 96.045853 961.951477 96.083138 548.350525 97.066185 419.564392 103.055122 3009.607178 105.059326 478.744385 105.070976 11320.629883 106.065956 6283.320801 107.050461 572.128906 107.086502 2948.102295 108.045097 543.946472 108.081772 1937.961182 109.065628 711.545654 109.102303 1376.259644 110.06089 984.116333 115.054817 5339.245117 117.057167 604.726624 117.070442 6523.822266 118.065605 708.265564 119.086098 5719.525391 120.044815 3108.566895 120.081573 10848.459961 121.065109 9309.489258 121.079803 630.74353 121.101463 1404.582397 122.060577 1333.500488 122.097298 2041.31897 128.06218 5388.842285 129.069962 5899.725586 130.065155 943.606567 131.048782 509.013184 131.085938 5399.812012 132.080795 1560.077759 133.053024 532.471985 133.06514 1123.473877 133.101181 1550.755005 135.080627 940.780457 135.117935 420.383423 141.070755 2686.714111 143.085541 4794.249023 144.081161 785.30603 145.065063 1218.71875 145.101181 2421.966553 146.096207 1082.756348 147.080429 2306.372803 147.116882 340.341431 148.075653 8701.84668 150.092133 1189.990601 153.069427 1662.404053 155.061752 413.181702 155.085358 3119.511719 156.081329 465.392761 157.100525 3452.496582 158.097504 587.182312 159.081772 866.877808 159.116272 1214.646606 161.093887 421.552399 162.091507 884.124756 165.069824 1333.162842 167.085739 1980.063477 169.091599 231.065292 169.100708 1853.220581 171.080582 557.933105 171.116348 913.64093 172.111786 523.687988 173.096878 504.25531 173.132568 266.515656 174.090561 392.053986 176.106476 615.838867 179.085876 1524.902344 181.101669 1663.744019 182.075424 239.195541 183.116974 1041.551392 184.111313 550.412903 185.091736 429.639984 185.131668 480.779755 191.085968 761.8526 192.091064 851.369751 193.100403 931.022034 195.118088 830.133728 197.095917 490.938171 197.131927 764.711426 199.109924 304.020752 200.107315 513.625122 202.123459 280.526764 204.091492 521.933716 207.11792 712.581787 209.132401 837.264343 210.130966 284.375671 211.148529 432.389465 217.101425 544.117249 219.115021 655.017395 223.11026 150.76889 223.14949 590.307373 224.118805 276.200989 224.141602 212.451263 225.164246 616.619629 227.145828 216.97258 231.114685 267.008942 233.132477 420.106689 235.147537 606.241455 242.188766 647.094421 245.130615 315.418549 247.148148 347.018005 250.133926 195.961487 252.175232 124.330696 253.157455 415.814056 259.148102 179.982635 261.16275 435.764496 270.184204 318.213196 275.178284 578.626221 280.17392 209.241776 292.20694 602.831421 294.185181 354.197815 295.17099 412.17276 296.200043 692.757507 309.184998 351.034332 310.20224 122.689552 310.217072 3890.812744 320.201538 216.880783 338.212769 9308.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016269690 PEPMASS=455.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL17241491 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1c(F)c(Cl)cc2 INCHI=InChI=1S/C19H17BrClFN2O3/c1-19(2,27)10-24-16-13(7-8-14(21)15(16)22)17(25)23(18(24)26)9-11-3-5-12(20)6-4-11/h3-8,27H,9-10H2,1-2H3 INCHIAUX=KCSPIVRSJASORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269690 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269690 SCANS=5812 55.058781 446.0 55.069145 12.0 55.172909 28.0 73.067108 733.0 73.076576 40.0 89.039902 509.0 141.068039 84.0 141.989182 102.0 147.594238 11.0 152.005737 75.0 153.303925 11.0 162.13562 41.0 168.516754 75.0 168.964539 13694.772461 168.974289 398.227173 168.983856 103.0 169.680908 53.0 169.766846 37.0 169.780838 46.0 169.930588 12.0 170.590485 11.0 170.816208 13.0 170.962509 5974.091309 170.976349 17.0 171.22699 33.0 171.786453 36.0 171.794693 55.0 172.631485 42.0 172.941162 32.0 174.062439 11.0 174.101807 40.0 178.785309 11.0 184.01004 130.0 185.046921 11.0 197.975708 1114.016968 199.975769 226.0 200.891876 11.0 216.860001 11.0 225.004715 123.0 225.035339 11.0 226.041199 320.0 227.001526 1738.815674 238.04216 102.0 263.16095 91.0 290.874481 11.0 332.728271 11.0 343.727203 11.0 376.394104 11.0 384.952698 52.0 437.004364 318.0 439.002625 257.0 441.03186 64.0 550.278625 11.0 666.535583 11.0 697.426514 11.0 908.018188 11.0 1224.015381 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269691 PEPMASS=313.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzindopyrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1 INCHI=InChI=1S/C22H20N2/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18/h1-9,12-15,17H,10-11,16H2 INCHIAUX=VRJCKJKZCZLXBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269691 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269691 SCANS=5813 39.027386 75.421837 50.01762 105.830002 65.040565 1230.577881 80.948593 30.222214 90.954666 47.732998 91.025246 103.54689 91.038933 83.504784 91.045311 61.307156 91.055153 81071.609375 91.066734 1112.567017 91.13649 35.023563 91.243973 34.541534 91.332016 150.192886 91.338005 111.405518 91.474228 25.214972 91.497169 23.597103 91.504692 27.191 91.577484 12.907599 91.625381 11.551015 91.689102 12.920971 91.716599 20.116671 91.847618 18.837032 91.902817 12.898074 92.04081 29.743414 92.273499 13.82295 92.527519 10.204283 220.112076 19234.509766 220.133286 60.121899 220.150848 36.217609 222.102936 21.2782 222.464325 18.901108 END IONS BEGIN IONS TITLE=CCMSLIB00016269692 PEPMASS=307.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl- [CCS=173.251]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1 INCHI=InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20) INCHIAUX=YQCGBHBRCNCNLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269692 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269692 SCANS=5814 39.028694 67.112297 41.04258 71.679199 59.051865 645.882141 59.059597 19.032482 77.040062 36.279072 91.054138 120.382362 93.033905 20.774181 102.045708 101.280174 105.034149 62.479225 118.041382 45.944946 127.05262 56.926876 133.028458 39.416218 146.03688 54.714195 149.021667 37.47633 151.035355 52.623489 158.036118 55.471687 173.058884 53.305099 174.03299 203.331116 176.04805 237.699615 176.055038 42.070087 201.054459 78.072655 202.026825 85.023407 205.086395 187.196136 207.029144 146.752396 219.028305 987.880493 221.07872 53.641171 247.060944 226.776398 249.060089 27.804626 249.075821 6508.722168 249.098068 43.22599 261.112152 866.197205 271.099762 130.053406 289.107422 1037.478882 290.114532 64.238846 END IONS BEGIN IONS TITLE=CCMSLIB00016269693 PEPMASS=329.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl- [CCS=203.117]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1 INCHI=InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20) INCHIAUX=YQCGBHBRCNCNLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269693 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269693 SCANS=5815 241.007736 187.137558 270.048798 69.215004 329.098785 316.024078 END IONS BEGIN IONS TITLE=CCMSLIB00016269694 PEPMASS=303.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3504082 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)CC(=O)Nc1ccc(OCc2cc(F)ccc2)cc1 INCHI=InChI=1S/C16H15FN2O3/c17-12-3-1-2-11(8-12)10-22-14-6-4-13(5-7-14)19-16(21)9-15(18)20/h1-8H,9-10H2,(H2,18,20)(H,19,21) INCHIAUX=FSCRYJCZPUSDDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269694 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269694 SCANS=5816 43.02243 223.264984 64.032799 69.497246 80.049446 171.879379 81.057983 351.488098 83.030746 263.373199 86.024612 37.521442 105.057396 184.197205 107.036827 104.463814 108.045403 298.035858 109.04528 7945.155273 109.053696 254.085724 109.058517 40.352341 133.053101 113.814507 146.054581 32.265354 149.046112 199.486816 153.071533 140.906006 177.042755 281.012024 216.081985 166.509857 218.098099 674.15271 218.106628 53.077785 242.098495 172.913849 243.089401 45.288422 244.076248 92.643707 285.106201 218.403076 286.084839 127.984299 END IONS BEGIN IONS TITLE=CCMSLIB00016269695 PEPMASS=298.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tazomeline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCSc1nsnc1C1=CCCN(C)C1 INCHI=InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 INCHIAUX=XUHMGFKQBWZWPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269695 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269695 SCANS=5817 39.027466 83.133476 42.037773 151.212006 44.053234 12139.905273 44.057377 49.115788 44.060913 156.104813 65.04084 31.613737 81.058601 119.254517 82.066696 218.151642 85.011307 147.027557 94.066177 99.551918 98.007874 61.503441 107.061714 92.855133 112.021233 129.404343 121.076591 109.76857 121.0839 110.148994 122.084023 417.642151 142.975037 98.092026 149.094681 92.224594 154.974518 42.702778 171.005081 73.20871 183.006241 114.839325 186.017151 223.701492 214.046082 574.7547 296.122375 98.997406 298.140594 904.768921 END IONS BEGIN IONS TITLE=CCMSLIB00016269697 PEPMASS=462.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-5108 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1 INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27) INCHIAUX=LCVIRAZGMYMNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269697 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269697 SCANS=5819 65.041412 102.463341 67.055008 208.057816 74.007668 587.152161 79.056221 282.51416 80.050438 91.114868 81.059822 20.082714 86.00618 214.510483 92.049957 209.789474 101.017784 187.942764 105.044289 157.601212 107.060234 136.598083 108.068024 330.830444 118.052879 66.897873 119.060898 887.376038 119.06678 55.612087 131.061981 96.768745 132.068359 204.968353 143.071457 230.576797 146.072067 186.934525 150.022552 18.041178 151.032059 121.494873 155.057037 62.513 158.070648 81.25766 159.081726 170.495453 163.030762 71.216377 164.053574 93.717529 170.082108 68.120735 170.095856 293.421112 171.092194 117.335472 171.10318 86.367508 171.108871 65.8899 172.110947 231.698227 177.033173 69.291344 178.068939 87.963234 190.044357 1323.01416 191.050873 7041.538086 193.046249 187.250717 193.065948 72.02816 204.057083 298.251617 217.064789 110.757851 229.068069 257.985992 231.086807 46.814037 242.074295 314.127563 256.088867 218.319336 268.091949 240.986725 270.105896 13515.079102 270.118164 71.996849 272.018494 47.561131 272.091614 52.536057 272.102203 267.800537 298.101227 1000.14447 316.113953 752.251892 318.106934 97.870537 416.072235 187.595322 416.099426 22826.070312 416.122498 86.391594 417.973053 11.137733 418.115936 93.532402 419.156097 30.62315 419.747284 66.902695 420.153809 30.254768 444.094635 11613.041016 444.120636 63.859089 445.121246 65.047821 447.578796 17.376369 462.104401 2208.723877 END IONS BEGIN IONS TITLE=CCMSLIB00016269698 PEPMASS=444.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ro-43-8857 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC(=O)c1cc(OCC(=O)O)c(OCC(=O)O)cc1)C(=O)c1ccc(C(=N)N)cc1 INCHI=InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29) INCHIAUX=ZCCMELPMDDSRHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269698 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269698 SCANS=5820 102.035599 368.895996 119.060341 2333.80835 120.045319 138.536804 120.068085 3058.474854 130.028809 1037.689819 147.055359 8938.80957 147.064667 49.5798 148.07402 68.237617 151.037872 140.335129 178.096924 87.962868 190.097443 62.275841 191.104752 219.620605 270.10025 80.134262 314.090057 46.759686 340.13089 738.015381 341.127838 118.205002 386.134674 766.247559 386.15274 53.277802 427.112183 183.252747 444.140656 2079.550537 END IONS BEGIN IONS TITLE=CCMSLIB00016269699 PEPMASS=290.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ATROPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269699 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269699 SCANS=5821 39.023579 260.302032 41.038578 728.469299 42.033985 663.834229 44.049992 704.291077 50.015991 113.355225 51.023357 821.715271 55.054298 797.605591 56.049534 869.730896 57.057491 963.114319 65.039146 1979.983398 65.04882 114.090759 67.041122 137.24884 67.054222 17349.763672 67.063705 112.328629 68.028679 67.158073 68.049568 4438.308594 69.070396 471.663696 70.065216 3945.624756 77.038658 22499.626953 77.47332 11.403756 77.559052 43.211269 77.941933 20.109543 79.054054 2635.84375 79.686958 16.550863 80.049957 334.516449 81.069672 401.408417 82.064995 6289.444336 82.07827 113.154922 85.065285 120.85289 86.059708 243.302032 91.054184 25201.8125 91.065643 288.874817 91.330009 26.962435 93.069962 47273.3125 93.081116 475.691681 93.350243 21.532082 93.357025 15.852893 93.803711 14.679188 94.06485 1298.389038 95.037743 63.938988 95.049759 1242.141357 95.085617 3280.238525 95.094765 135.411957 96.080551 3257.667236 98.096794 2240.546387 103.054146 14924.456055 103.068459 127.363037 105.044106 687.651062 107.072571 109.358376 108.081192 1089.119873 109.088631 1223.40686 121.064949 3204.822754 122.095879 132.272278 124.111855 44106.792969 124.125916 397.036133 124.748604 31.256649 140.107529 986.809814 142.122894 3418.273193 214.157547 167.929535 259.157928 199.967102 260.164001 994.637085 260.17157 53.313938 290.174957 24647.017578 290.193848 180.879486 292.341766 22.237867 END IONS BEGIN IONS TITLE=CCMSLIB00016269700 PEPMASS=522.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apalcillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)SC2C(NC(=O)C(NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36) INCHIAUX=XMQVYNAURODYCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269700 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269700 SCANS=5822 79.054451 150.042068 106.06488 6030.924805 106.076241 71.745171 114.039375 72.507965 118.047852 43.856148 118.064392 69.408836 121.011024 113.724213 129.041809 44.887791 145.038086 61.587479 160.043396 32.745071 173.034515 5630.30127 174.05542 58.42252 190.062256 76.291626 191.046432 152.840958 211.067932 47.712761 278.092712 2285.881836 278.102997 60.481274 278.111572 37.797729 END IONS BEGIN IONS TITLE=CCMSLIB00016269701 PEPMASS=339.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pumaprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12 INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24) INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269701 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269701 SCANS=5823 65.03801 110.519577 68.012764 166.766815 77.038704 1020.342834 91.054237 6787.842773 91.06414 61.945644 93.04454 339.662537 96.069122 111.937012 102.047974 97.683952 103.053795 1556.52002 103.069954 29.177141 105.033562 42.150654 105.043587 52.510555 116.050903 688.396545 117.057205 1616.535645 118.065147 6214.135742 119.049683 150.107468 119.060432 120.77224 120.053841 135.76413 128.049377 2589.487305 145.075623 272.875244 146.024918 98.803596 146.044006 113.558876 146.059998 59357.472656 146.074142 584.878235 146.130493 17.193863 146.410461 40.39394 146.41806 19.080927 146.784851 35.110378 146.876373 26.528168 146.947861 16.670301 146.973526 56.784622 147.079285 1310.378662 147.08847 158.646759 147.253372 20.244471 147.942383 11.12173 160.086929 527.557007 162.025208 25.477919 162.070755 81.10434 162.102478 32437.751953 162.116104 156.928497 162.746628 26.586691 163.005096 43.393448 163.098465 93.176361 163.219421 31.192091 174.102478 933.551636 178.086121 2760.12085 307.156952 690.630432 339.176178 33.821869 340.187866 109.583244 END IONS BEGIN IONS TITLE=CCMSLIB00016269702 PEPMASS=314.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-Pyridazinecarboximidamide, N-hydroxy-6-(4-phenoxy-1-piperidinyl)- [CCS=184.749]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=NO)c1nnc(N2CCC(Oc3ccccc3)CC2)cc1 INCHI=InChI=1S/C16H19N5O2/c17-16(20-22)14-6-7-15(19-18-14)21-10-8-13(9-11-21)23-12-4-2-1-3-5-12/h1-7,13,22H,8-11H2,(H2,17,20) INCHIAUX=CVCSXPUVXCTFBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269702 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269702 SCANS=5824 52.017735 89.886734 54.03336 103.035873 55.054291 96.31752 66.034569 62.131393 67.05394 72.01783 69.055008 21.422436 79.028625 100.728279 80.047783 126.782722 83.0728 108.909004 92.03627 66.52739 92.04879 137.642059 94.05307 217.733841 106.038277 138.037872 107.060432 44.444927 119.04921 92.297371 120.055534 187.663788 122.071617 47.201962 132.055176 110.285439 134.071625 105.878761 136.0867 52.301701 137.08223 181.369522 148.075882 90.12719 149.045959 978.638977 161.044785 58.200226 162.104462 48.82832 166.072357 1309.606689 167.078018 108.14946 175.060547 77.19442 176.104568 38.145863 179.078903 182.589096 187.093781 265.546356 187.100113 223.386826 189.076614 125.11702 192.088318 154.464066 202.107574 112.411331 203.092712 1060.552734 220.119553 1152.274658 281.132233 76.443474 281.13913 154.419785 314.162018 469.108917 END IONS BEGIN IONS TITLE=CCMSLIB00016269703 PEPMASS=312.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=butorphan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc2c(cc1)CC1C3CCCCC23CCN1CC1CCC1 INCHI=InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2 INCHIAUX=YSTAPDGDOHWKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269703 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269703 SCANS=5825 37.009651 63.901363 39.023724 483.535889 41.038799 821.638306 41.043713 129.08606 44.049908 107.595718 45.057533 20.438753 53.039047 179.548996 55.017506 119.755684 55.054867 555.767517 56.049725 68.870331 65.038811 31.714827 67.05455 658.20343 69.069695 2724.007812 69.075806 152.773987 77.034981 51.25816 77.038651 131.432709 79.05349 498.568359 80.991028 82.211899 81.07003 747.325806 81.075302 28.754929 83.08461 110.753548 84.080254 106.067734 84.090843 30.753044 91.054359 299.576233 95.086334 274.273163 98.096115 1444.978638 105.069809 972.407898 107.049316 2056.013916 107.060921 37.220539 107.720543 15.750558 110.097031 24.422846 112.114883 156.306274 115.054123 140.04982 117.069328 477.794525 119.084404 167.907974 121.050842 47.587856 121.064697 655.197754 127.053879 451.812225 128.06134 153.692429 129.070221 834.3479 131.049088 736.003784 131.085999 378.297943 133.065002 8414.698242 133.073944 123.997322 133.100922 23.333319 138.127014 59.227764 141.070618 90.824211 142.070236 43.624321 143.084824 73.378426 144.056412 379.360382 145.064514 3631.730225 145.075043 69.397034 145.080917 70.251175 146.073288 45.523823 147.080627 384.998199 153.069 70.850838 155.061661 257.970123 156.964691 25.420832 157.06488 13533.950195 157.079666 106.836388 157.102295 42.059818 157.763474 19.452112 159.080826 2571.367188 159.090073 85.689507 159.09874 57.429558 167.085144 95.983368 169.076736 31.912029 171.080734 178.612854 171.117874 355.005493 173.095444 180.058441 174.100632 57.680523 181.101761 208.187363 185.095551 535.490662 197.095474 66.238174 199.111694 9769.170898 199.129257 103.87793 200.63031 16.623863 201.110184 38.164215 201.127701 6245.839844 201.137848 116.903061 202.732315 17.146366 203.351944 12.353221 209.106064 29.867119 211.112869 26.237314 215.142838 105.54998 226.153854 30.800322 227.14267 621.759766 242.155762 149.214844 243.160126 53.011265 244.170105 785.709656 284.190033 36.274616 284.200317 527.096069 312.179504 40.810478 312.232574 37812.417969 312.253296 350.067444 312.277924 11.12366 313.138916 13.74053 313.263885 36.26379 313.279236 42.7313 314.428833 23.603125 314.718781 25.085331 END IONS BEGIN IONS TITLE=CCMSLIB00016269704 PEPMASS=549.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MPC-3100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1 INCHI=InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26) INCHIAUX=CVBWTNHDKVVFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269704 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269704 SCANS=5826 42.034767 60.300632 44.049767 120.326866 45.033611 443.351105 55.018532 91.14576 55.05434 192.128677 56.04945 303.909637 58.065269 79.514359 67.054932 49.002594 70.065369 319.797913 72.043663 43.890499 77.038834 81.957817 79.054848 41.703682 81.069321 120.74572 82.064682 580.523926 83.085327 215.993393 84.080841 317.676758 84.98645 17.829256 91.053452 26.04533 93.069748 142.095245 95.072044 21.020769 95.085983 297.283356 108.045563 106.75988 108.081032 207.864777 110.05883 47.460182 110.096298 1008.393494 110.107376 24.293678 112.112221 13174.074219 112.123917 105.92569 112.7304 10.072818 113.089592 15.407668 135.042664 40.60614 136.061172 67.807312 136.113144 42.048248 138.091614 66.748116 138.127396 649.230469 139.006882 244.632782 140.107346 77.263191 153.000824 42.783844 153.02562 26.569807 162.075638 45.404343 166.017395 1051.549072 167.015274 98.706184 168.033371 234.222076 184.133759 633.671082 199.948624 71.661308 201.102219 25.222494 214.109406 282.470459 232.905975 13.321316 243.136078 1205.408203 244.145523 25.034033 245.151138 174.010452 277.121918 776.505249 286.046265 43.427128 287.047272 204.795517 299.162476 66.048973 317.167236 73.024773 349.143433 73.187958 365.96048 15.077408 365.965485 1222.815063 365.982452 56.919777 367.963562 959.310181 475.051758 28.042282 476.057587 29.53038 477.071503 1103.553833 479.068359 1158.544312 480.074524 54.240772 503.047913 30.829439 503.065521 20.647709 503.078674 49.714275 503.090576 44.89534 503.093719 79.007675 505.061615 386.429138 505.067322 240.135391 505.089844 193.177338 506.057556 15.493188 507.063873 502.266388 531.081848 275.380737 533.071838 27.059566 533.079468 97.121384 549.090942 5115.41748 549.11792 38.283382 549.141296 18.858517 550.098633 40.426376 551.069092 102.702316 551.089722 6351.538574 551.105957 21.668358 551.122742 50.857822 552.542908 14.514307 553.231079 11.627072 554.408691 11.3169 END IONS BEGIN IONS TITLE=CCMSLIB00016269705 PEPMASS=482.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-456 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)C(O)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-13-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-14-26-28-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3 INCHIAUX=JTNIHNJCRCYZSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269705 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269705 SCANS=5827 41.039799 190.681625 42.034164 561.394348 43.018349 165.09935 44.049946 327.302612 55.030605 49.483181 56.049183 663.187378 58.065556 380.867096 68.049034 271.5784 70.040573 584.258728 70.065208 3689.417236 70.075584 55.173286 77.038383 106.764221 81.056435 151.858276 83.048416 102.866608 84.044228 164.914566 88.037979 81.35817 90.03215 53.710606 91.055 149.945221 92.049515 111.896187 94.065681 76.80307 96.053673 24.412838 98.059959 147.234985 99.067596 611.746094 101.036743 43.37772 104.048744 142.760803 105.043526 86.795952 106.065117 2543.814453 107.060448 136.906204 115.054024 216.050415 116.049446 288.606842 117.057281 2464.45166 118.051369 94.188271 118.065018 730.735596 119.073036 1727.981079 121.044342 710.003357 127.035057 5641.078125 127.058029 21.692032 131.060333 1361.643433 132.055511 121.445175 133.043945 562.030396 133.063492 789.398254 133.075989 599.961365 139.034973 487.001099 141.015381 134.066391 141.042572 45.241714 141.050934 1877.018799 144.055786 663.147888 145.044922 1215.806641 145.075897 119.675446 146.071381 2292.038574 147.05925 136.462219 151.036133 141.008301 153.038361 44.704601 153.051071 691.247681 154.044693 85.508224 155.030991 171.379761 155.067673 249.00618 158.07196 1231.463745 160.050171 210.988266 160.057831 323.430359 160.076981 16.126038 160.086441 1057.417358 161.071487 157.773682 161.077652 139.769318 162.078537 1612.230591 163.036484 80.26239 163.05368 64.004784 164.043427 680.622986 165.051239 5429.93457 166.045563 50.1614 166.074158 45.737675 167.053558 156.147278 167.066696 1198.40271 171.060349 70.870445 173.05101 153.794357 174.086929 192.432358 176.082413 184.169006 179.052628 35.034897 180.061676 778.772583 183.061035 2002.091675 185.081055 138.653107 188.086212 408.784729 192.060165 101.166428 195.080704 133.53775 201.077011 640.441101 203.09259 6860.220215 204.088898 33.558125 206.080307 232.402908 207.070602 207.901031 208.092957 1161.471924 215.091705 2035.261963 219.0616 28.966587 224.089096 48.901592 229.108047 7586.577637 234.083939 2414.640625 245.102661 468.567657 252.083298 562.758606 252.098053 12.404031 253.098999 58.741261 258.108246 218.929947 258.113342 94.705498 306.116119 48.709507 352.112274 93.194695 355.134766 84.591118 355.142639 79.871017 367.137207 2835.745361 367.154297 86.119675 385.137695 11.415625 385.146423 1400.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016269707 PEPMASS=407.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DA-6886 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1 INCHI=InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27) INCHIAUX=AULLTYAISZREAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269707 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269707 SCANS=5829 56.048996 322.056763 63.022503 172.715408 68.049835 190.598129 70.065025 521.97821 81.069489 97.128067 82.039589 313.65387 84.081329 554.265137 90.033218 982.431335 92.049225 170.600708 93.05748 362.996887 95.07299 98.489532 98.095337 153.076447 100.07534 105.470863 110.07106 2483.071533 110.095886 1350.617554 110.104355 146.830185 110.759293 34.400326 113.003021 155.434906 114.999199 78.601318 124.112114 184.325089 126.010742 1160.240967 128.008041 166.578232 128.026657 301.49057 138.129135 381.621857 140.997406 1389.769775 142.995087 212.624039 153.099808 110.828163 154.005692 214.223785 156.001984 82.034378 156.13588 112.255722 168.992752 1080.443115 170.036682 100.196655 181.128235 200.232635 184.015869 42282.113281 184.031052 246.735657 186.013046 7652.92334 207.159195 232.695389 250.164627 146.790085 267.089111 261.504333 281.105988 150.285583 310.132202 882.565552 324.136932 69.412537 324.151093 81.190224 338.16272 5132.767578 338.175659 174.241211 407.197052 1022.71228 END IONS BEGIN IONS TITLE=CCMSLIB00016269708 PEPMASS=363.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SOAz [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1 INCHI=InChI=1S/C10H20N8OP2S/c19-22(18-9-10-18)12-20(14-1-2-14,15-3-4-15)11-21(13-22,16-5-6-16)17-7-8-17/h1-10H2 INCHIAUX=IQMLWPPOVFMTOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269708 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269708 SCANS=5830 42.033867 2010.613525 46.967648 109.172256 56.049339 642.760315 74.015747 232.853943 76.960396 93.06424 77.9552 158.851074 90.010506 686.377625 92.967133 324.664093 115.041702 77.871521 132.971466 74.945992 133.99437 251.072861 134.977737 618.922302 143.048126 182.853806 149.988449 208.326935 153.938904 644.199219 163.961212 83.837967 164.005447 100.246727 176.014297 397.484497 179.953918 357.170654 205.981583 531.930115 219.997238 1228.42334 235.99202 1196.428589 249.023468 159.056885 254.001541 300.738556 290.051788 1534.050781 320.061279 10692.024414 END IONS BEGIN IONS TITLE=CCMSLIB00016269709 PEPMASS=385.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SOAz [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1 INCHI=InChI=1S/C10H20N8OP2S/c19-22(18-9-10-18)12-20(14-1-2-14,15-3-4-15)11-21(13-22,16-5-6-16)17-7-8-17/h1-10H2 INCHIAUX=IQMLWPPOVFMTOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269709 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269709 SCANS=5831 42.033714 82.0 56.049725 108.0 58.960327 330.0 59.99839 102.0 88.031303 97.0 88.969528 95.0 130.053238 87.0 133.992645 109.0 136.97467 593.0 160.019547 100.0 190.946045 58.0 200.002747 186.0 214.988419 362.0 216.94902 156.0 221.993362 101.0 225.005875 98.0 230.96048 92.0 233.982559 50.0 248.973602 55.0 255.0271 53.0 259.094879 440.0 259.984558 68.0 281.075653 85.0 300.125427 80.0 301.018555 198.0 304.053619 86.0 306.053375 132.0 327.055969 24.0 328.050873 132.0 343.044891 82.0 344.055054 95.0 385.085541 863.0 387.07132 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269710 PEPMASS=296.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=114460-08-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3 INCHI=InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3 INCHIAUX=AQTITSBNGSVQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269710 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269710 SCANS=5832 44.050522 85.728996 51.023243 186.106293 65.038681 270.87558 65.044807 46.183704 75.022346 143.697174 76.016586 53.395039 77.038589 2091.801025 77.046524 85.996338 78.036453 111.701393 79.054314 300.038147 80.048859 35.690762 89.037384 64.476509 91.054436 478.225311 92.049026 1049.948486 93.063477 25.755934 94.06517 200.108795 94.074669 24.276363 101.038422 268.297607 102.03363 870.386536 102.046333 72.994392 103.054489 1493.651245 104.014496 41.222431 104.04921 1283.672974 105.033333 267.296234 105.046272 113.464149 105.069824 129.803787 106.064743 400.757751 107.059441 304.555145 109.04969 73.479263 114.032639 73.74575 115.053986 285.560822 116.048218 65.288239 117.057213 254.934586 118.052765 1750.040771 118.064415 811.930115 118.088089 44.946648 119.050018 83.79422 121.075485 83.721764 122.035072 57.194393 122.072731 264.765533 128.04953 2609.540039 128.057419 64.878319 129.043915 123.09877 129.99826 54.764088 130.028229 641.503723 130.039871 73.807816 130.065292 2318.211182 130.074738 93.959061 131.048737 751.072144 131.061432 358.204773 132.053635 39.068729 132.080154 321.888916 135.043472 263.138428 141.070465 19.842291 142.06517 96.684929 144.043472 87.04924 144.053665 160.441711 145.075912 1659.670532 146.061554 346.003693 147.091599 23.146252 148.076141 96.354317 150.05191 28.770494 151.053513 145.677109 155.060287 95.179298 156.044159 761.486084 158.046951 73.803734 158.059891 241.105682 159.04213 131.237427 160.038986 6731.712891 160.049347 39.567986 160.086304 154.67868 161.045959 819.080505 161.059921 854.559326 162.066956 162.508026 165.068375 124.705551 167.072662 137.051727 167.087372 65.189255 168.079346 229.146896 173.058746 77.60112 173.070786 895.570618 174.056122 129.055374 174.069763 278.011963 176.071976 211.984314 178.060349 64.811111 178.085754 60.989536 179.072159 298.315155 186.055252 1242.937988 187.048401 122.723076 188.057693 917.168884 188.06987 3261.587646 188.091217 12.696344 190.304184 13.739562 193.089127 58.372009 194.082306 37.588684 195.091843 972.53064 196.075409 63.845406 196.091049 140.486221 203.081345 662.621643 204.076813 30.762611 208.077866 98.218224 208.110672 54.251503 209.114944 93.88694 221.108109 68.954094 223.086792 818.724731 226.086182 86.624321 236.072495 91.939636 236.104935 63.207592 237.079163 1433.46106 238.08667 1559.561279 239.079529 372.887299 250.073715 61.596493 252.088028 86.852882 252.100693 95.181763 253.015991 20.368736 253.097153 10052.083984 253.108505 57.975666 253.123734 29.710247 266.111237 144.487549 266.121857 160.269714 279.113464 832.253601 296.139709 12758.554688 296.159546 52.639915 297.408783 14.603251 297.706604 29.231846 298.13974 49.092304 END IONS BEGIN IONS TITLE=CCMSLIB00016269711 PEPMASS=325.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odiparcil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(=O)oc2c1ccc(OC1SCC(O)C(O)C1O)c2 INCHI=InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3 INCHIAUX=JRHNIQQUVJOPQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269711 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269711 SCANS=5833 51.022545 104.763184 55.018417 464.695099 57.033829 419.374878 68.998192 249.708527 77.037964 817.181213 79.05394 1078.769043 81.069038 284.394073 91.054787 620.033569 93.07 1169.384644 103.05426 1354.44873 105.070435 2055.019287 115.054131 413.432404 121.064621 3142.446777 121.076416 145.484192 131.048523 331.824554 133.063828 414.565674 149.060577 344.891083 177.054382 12034.180664 END IONS BEGIN IONS TITLE=CCMSLIB00016269712 PEPMASS=334.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benclonidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl INCHI=InChI=1S/C16H13Cl2N3O/c17-12-7-4-8-13(18)14(12)20-16-19-9-10-21(16)15(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20) INCHIAUX=YHEMKMZUJKPOCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269712 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269712 SCANS=5834 51.023411 843.403015 77.038361 29990.224609 77.048431 216.227905 77.409004 23.982824 78.415878 13.78754 95.049049 1349.999023 105.03347 45363.65625 105.045151 1029.882812 105.33197 31.075157 105.627052 16.855869 148.075256 3352.299072 228.008896 554.51593 248.003052 1123.912964 248.022873 23.959995 334.05249 997.040955 END IONS BEGIN IONS TITLE=CCMSLIB00016269713 PEPMASS=293.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=luzindole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22) INCHIAUX=WVVXBPKOIZGVNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269713 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269713 SCANS=5835 43.018085 60.180897 44.049408 147.554657 65.038902 1638.230591 77.037697 155.442398 78.037041 75.310966 79.053841 67.705582 86.060448 836.221558 86.065353 45.320789 90.04615 71.975113 91.024315 53.509773 91.035118 37.510555 91.054176 31587.349609 91.064514 228.990356 91.071922 129.13649 91.472748 61.537418 91.506088 23.70845 91.617233 16.344856 91.757523 19.930313 91.840714 13.598952 92.074593 78.911079 103.054054 374.032227 104.048958 112.029053 105.072441 47.638527 106.065262 478.546234 115.053978 3311.572021 115.06572 76.848106 116.049438 391.768982 116.061905 245.587067 117.069809 5545.772461 117.083054 110.769798 127.053825 84.90995 128.050613 120.105827 128.061584 748.473328 129.069168 2659.269775 129.078918 59.383499 130.065109 3875.577148 130.074326 145.517258 132.080688 86.649338 141.057404 77.39595 141.070343 97.43145 142.06459 372.955658 142.078644 62.946491 143.072754 4703.160645 143.090271 64.257988 145.062515 52.517239 154.066483 279.999695 155.062363 40.805485 155.077744 78.778168 156.080566 3023.174316 156.094543 100.203438 157.082214 40.93153 178.07869 91.275032 193.098999 57.610008 202.078949 36.440975 204.080124 266.785736 205.087387 283.440002 205.09729 110.565269 206.094711 298.483673 217.089615 204.787033 217.101425 77.6633 218.097275 1429.760376 218.109985 45.682751 219.104233 2245.331787 222.129028 165.172546 232.110229 227.138214 234.127838 17546.90625 234.149063 77.802086 235.037048 35.213142 258.122223 31.511095 258.127594 71.792747 END IONS BEGIN IONS TITLE=CCMSLIB00016269714 PEPMASS=598.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159637 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38) INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269714 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269714 SCANS=5836 287.107788 245.663559 287.118927 738.505676 289.11496 136.217804 306.109344 1075.292969 306.119598 73.80529 448.170929 36.02449 598.236267 3584.716553 599.219849 17.073494 599.242859 60.730423 END IONS BEGIN IONS TITLE=CCMSLIB00016269715 PEPMASS=576.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159637 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38) INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269715 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269715 SCANS=5837 79.053841 399.034058 101.042 173.780472 104.053513 109.314186 105.070351 1210.908813 107.049141 874.944397 115.055183 174.749969 116.051086 416.963318 132.081619 318.135132 133.06398 337.533722 135.043945 13229.547852 135.062836 61.135139 137.066193 54.962795 236.108749 105.594582 248.103302 66.888527 265.137238 297.293182 284.128326 2053.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016269716 PEPMASS=590.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1352066-68-2 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33) INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269716 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269716 SCANS=5838 460.150604 269.131073 482.125732 136.595673 484.119476 70.069649 590.148193 559.877808 592.148926 856.71167 END IONS BEGIN IONS TITLE=CCMSLIB00016269717 PEPMASS=568.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1352066-68-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33) INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269717 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269717 SCANS=5839 38.015717 45.774418 39.023125 166.604111 41.038929 521.049194 43.018135 168.587311 43.054531 349.035065 44.049618 66.883492 55.05463 98.934761 63.984989 60.003136 65.038956 60.644405 66.985046 8483.12793 66.993484 58.570221 67.055832 68.781143 68.980392 184.366043 69.034248 113.542328 69.069809 10153.337891 69.078506 162.031601 71.085487 477.219849 72.080605 1634.123657 72.090065 46.844536 81.001366 149.143265 84.081291 83.30442 86.061104 53.851524 86.096252 109.989685 87.103271 100.400215 98.059807 142.285477 99.026237 348.637878 108.939438 58.170265 109.014328 47.531528 109.031708 30999.865234 109.043915 262.454254 111.027626 1183.508179 114.092422 98.663528 116.052979 140.569901 117.036575 1056.35498 125.014977 3548.428223 127.012047 799.029175 127.043869 69.888878 134.06308 172.818405 135.047577 5407.768066 135.056442 147.391678 137.015823 175.58931 137.043335 126.602959 138.994293 257.891022 139.01152 93.06868 139.030502 534.083618 140.991089 61.077248 141.027771 183.149033 149.015686 474.749878 151.013519 52.975636 151.031662 170.434143 152.074127 2356.279541 153.070267 115.366409 154.078247 127.286858 154.121536 65.317932 163.029434 93.809387 165.009735 106.776443 165.045197 69.163063 165.070526 49.442673 177.046082 83.001671 177.095871 532.843079 189.044693 162.159683 191.061859 132.361359 192.087875 48.428532 194.120972 16709.15625 194.135757 111.707062 195.116119 80.596214 196.116348 409.390503 200.046082 53.775089 202.078949 64.734123 226.054642 167.574158 228.049225 57.282356 231.114578 55.497044 235.008362 244.686371 237.005219 73.327728 251.062164 82.538292 252.071716 207.958359 254.071106 65.06543 261.014099 68.482712 261.023621 1084.89856 262.02356 165.093262 262.148102 57.813606 263.019928 822.970215 266.084747 102.104874 276.071808 61.968803 278.065247 66.438583 287.036255 455.620789 287.041382 254.26709 288.033264 64.105247 289.035858 622.887268 293.072388 83.216309 294.078979 211.237885 301.041138 88.09539 301.055176 2853.958008 301.07254 146.030838 302.072723 58.284534 303.051849 1306.759888 311.03299 61.403931 311.041138 159.082611 313.019226 57.886765 313.035828 112.328789 313.056641 84.161545 315.033264 537.69165 315.054443 106.65448 316.024872 79.895676 317.032532 440.619537 329.049774 5876.427246 329.060211 65.947205 330.03775 48.611454 331.03653 99.251884 331.04715 2660.083008 356.053986 78.038002 357.043304 1470.095825 359.041321 816.139648 374.069244 488.057739 375.053131 47.594067 375.06662 50.208279 376.066833 250.013504 428.119751 292.868011 430.105865 84.989517 442.124207 147.224243 442.130127 139.221832 443.138763 66.910423 460.136902 46.591755 460.147461 124.708771 462.142151 74.905312 472.089935 244.716019 474.088501 91.920403 550.157104 742.002808 550.162781 135.187653 552.157104 695.304993 568.167786 398.229187 569.178589 157.292114 END IONS BEGIN IONS TITLE=CCMSLIB00016269718 PEPMASS=453.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=251577-09-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCCC(NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1)C(=O)O INCHI=InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31) INCHIAUX=KULAYTGUTXCHSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269718 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269718 SCANS=5840 40.226532 77.859406 52.02673 86.521614 54.042473 812.602234 56.059032 145.211029 61.018036 57.33625 69.049927 233.337921 74.028343 73.964767 81.035126 71.018959 81.048462 35063.339844 81.05883 345.58606 81.205719 16.875805 81.584625 19.893536 81.651665 15.699347 81.681343 18.624033 81.871201 28.501221 82.045341 274.029755 83.06382 100.784081 87.027466 38.610279 96.057671 972.279724 104.054863 241.847153 106.074135 72.66008 118.06942 75.770515 122.256004 56.806583 131.015945 179.052979 132.045227 70.694031 133.032944 59.418247 150.060974 24.679365 152.06427 82.404709 153.068192 80.215965 155.086029 81.50428 165.070572 443.923462 166.077927 799.256836 177.067429 36.159645 178.077682 1703.690674 179.08522 3920.75415 179.096054 89.383934 179.102554 25.280169 180.079163 43.039917 181.101105 1245.457031 181.112091 75.481133 182.090164 50.272743 183.117783 178.635223 191.078751 88.199722 191.08699 90.892387 192.092865 197.039093 193.088577 263.456787 193.101364 616.837097 194.01152 44.829861 194.096008 5146.091309 194.112289 16.204226 195.080704 1508.462036 195.116257 257.179382 196.336136 33.419357 206.095978 284.979431 207.080414 15777.875977 207.097992 240.152283 207.104507 22.919256 208.076416 1263.300903 209.096405 3545.536377 210.127609 1607.622925 210.13649 94.27121 210.450516 13.650116 218.0961 4840.717285 218.110535 31.733856 219.116211 96.560608 222.089691 462.112976 223.09935 8475.492188 223.173813 42.864391 223.955948 19.279232 224.081177 85.431259 224.092758 98.892853 224.106995 64126.121094 224.118134 57.302078 224.125763 820.559875 224.202087 15.519294 224.246185 23.476307 224.355438 22.553921 224.540924 80.728752 224.550278 99.249641 225.03537 14.381871 225.088837 38.548359 225.43045 17.097572 225.905609 32.63707 226.107056 18.017952 226.531601 13.543596 235.098999 20.563066 238.090347 34.969261 249.140198 80.881264 255.083984 264.946106 258.094269 62.401272 259.116516 43.168018 259.123199 341.15387 260.106537 208.137543 264.101776 1906.377563 264.140228 183.660294 269.107819 54.390701 270.088898 32.61137 275.116791 539.783142 276.151215 1061.734375 277.109344 407.765961 277.148376 21.886759 279.148315 165.715225 282.11261 3729.862793 286.133759 554.144531 286.143738 96.409515 287.117584 3474.334473 287.140198 121.524979 288.114929 112.85704 295.115875 12.396503 304.144653 3113.886963 304.154755 47.338837 305.154175 42.995972 312.142212 287.514984 323.09848 891.104553 325.143707 117.633553 325.154633 1587.538696 338.122955 158.750031 339.129486 34.67527 339.99649 22.420801 356.132202 742.388855 374.164764 41.011395 1106.577148 13.656981 END IONS BEGIN IONS TITLE=CCMSLIB00016269719 PEPMASS=334.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=932375-35-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1 INCHI=InChI=1S/C18H24FN3O2/c1-12-10-17-16(11-15(12)19)20-18(23)22(17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23) INCHIAUX=XGJTUORNDQJFHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269719 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269719 SCANS=5841 41.051086 99.36573 42.046894 238.225067 55.062931 511.462921 56.058094 193.526855 57.077332 293.329926 67.060242 395.884918 81.077202 104.785164 82.06974 282.452698 84.083771 506.710999 124.113083 216.089508 168.138641 400.800507 205.075958 239.478256 219.093857 553.263428 233.108948 845.925293 250.135742 722.43457 262.134308 377.795685 334.181244 103.75618 334.193573 1740.694214 END IONS BEGIN IONS TITLE=CCMSLIB00016269720 PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRL-52656 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1 INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2 INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269720 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269720 SCANS=5842 42.046703 411.202911 44.061134 1803.82373 53.047314 62.309536 55.062695 1358.101074 56.057743 1811.756958 69.075127 617.060242 70.070511 4438.708008 72.085976 72.440048 79.058189 458.990051 81.073692 2878.320068 83.07653 55.182007 84.084358 305.819794 96.082466 295.796967 98.056488 61.392185 98.098709 47779.0625 98.110306 619.858459 98.38662 90.336723 98.675835 14.246285 98.699692 32.038273 98.966759 10.401845 99.095421 15.853091 99.135399 26.298676 99.148582 10.066954 109.046371 882.055786 159.041122 11028.254883 159.052979 261.913086 161.670776 32.633488 169.171921 183.509857 170.17775 52.836105 182.960297 11.246082 200.065613 67.955711 228.063629 53.416901 283.916565 31.495995 284.070892 14.521626 284.126282 95542.65625 284.146027 2653.590332 284.269165 12.746263 284.294861 15.167532 284.342804 17.395435 284.61438 70.406219 284.624695 178.320602 284.919189 33.464767 285.282928 13.65009 285.37851 27.642305 285.619385 13.3325 285.647583 27.101324 285.702057 40.683052 285.735168 24.812519 285.923126 10.724422 286.257172 25.680262 286.528259 19.581581 286.801331 19.363033 355.200043 429.326965 356.204193 147.058884 END IONS BEGIN IONS TITLE=CCMSLIB00016269721 PEPMASS=447.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-56423 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CC(O)CC1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1 INCHI=InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23) INCHIAUX=VXDAVYUFYPFGDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269721 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269721 SCANS=5843 58.072865 785.376526 68.055389 4152.929688 70.071167 2457.613525 80.053101 340.822968 86.063301 71162.085938 86.074791 1240.049072 87.059532 418.470215 95.062958 171.801422 98.062447 437.465942 112.087334 688.97821 128.071106 18177.066406 128.086548 161.179993 129.068176 82.541161 136.021713 2599.046875 148.021622 971.875244 155.082535 211.526703 156.065582 3847.595703 174.025543 87.579224 174.100128 192.873413 215.062836 483.072906 231.061066 126.763351 232.091385 326.820892 233.080536 162.538483 243.058487 208.02774 258.067688 540.634766 258.082397 123.458839 275.096619 2356.600342 277.129852 148.110062 284.174072 198.65535 285.081329 342.704651 311.098083 74.266449 313.170319 128.879608 370.131805 165.511475 388.14267 582.400269 411.162109 319.733459 412.144562 428.42691 429.170105 28.429033 447.18161 3730.585449 END IONS BEGIN IONS TITLE=CCMSLIB00016269722 PEPMASS=467.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FTI-2153 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1 INCHI=InChI=1S/C25H30N4O3S/c1-17-6-4-5-7-20(17)22-12-18(13-26-14-19-15-27-16-28-19)8-9-21(22)24(30)29-23(10-11-33-3)25(31)32-2/h4-9,12,15-16,23,26H,10-11,13-14H2,1-3H3,(H,27,28)(H,29,30) INCHIAUX=KZCMMZOLCBZLNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269722 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269722 SCANS=5844 75.030983 111.562012 81.04847 5821.378418 88.023575 97.979591 96.057137 126.35479 165.070938 159.427002 178.075546 293.029938 179.086166 699.51123 194.096359 808.252991 195.081177 210.703293 195.102997 1659.673706 207.080246 4076.45874 208.074249 515.820801 218.096313 1649.028809 219.079102 93.948196 223.098846 3502.769531 224.107269 18231.623047 224.122452 116.130302 225.009003 26.510204 259.121979 43.241756 260.106293 118.172684 264.101318 511.91684 268.133759 62.541599 276.148285 851.929993 278.116302 190.13031 278.138214 33.979591 279.150391 183.566574 286.133148 291.105194 287.116791 1083.16626 296.129669 744.91333 304.144073 1118.923462 305.136078 80.193092 339.170593 562.975281 END IONS BEGIN IONS TITLE=CCMSLIB00016269723 PEPMASS=506.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3 INCHIAUX=QZVNQOLPLYWLHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269723 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269723 SCANS=5845 44.061459 433.109528 55.063053 291.607513 56.057484 115.028603 65.044571 99.3759 67.023308 493.236084 70.070541 479.080261 82.068756 561.430298 84.084244 398.275543 91.056763 38971.085938 91.067734 551.794128 91.333862 52.202126 91.339867 39.101402 91.606628 14.487732 91.894127 10.434217 92.126732 21.918718 92.174263 15.570314 92.275879 21.198107 105.072052 54.759434 117.069939 57.685349 120.080658 145.595566 129.070312 103.684227 131.084564 97.564011 145.100037 110.951782 174.035797 42.864292 174.12735 22846.007812 174.143936 96.894859 174.873566 21.923313 174.942108 12.87418 175.08905 14.84386 175.138077 10.844764 175.197418 10.655643 175.555771 23.40659 192.138062 2376.020508 208.075226 28.118073 210.090866 227.236755 226.086472 74.404579 227.090378 79.638054 239.075241 66.918396 254.08252 153.497955 257.103271 27.030125 267.090729 165.273758 268.096222 33.999477 269.104828 719.880615 269.113403 24.91814 283.06546 27.525326 283.071594 115.392303 284.072968 98.597824 298.085693 123.880508 298.094604 223.682831 313.083954 74.239487 314.997711 23.386608 315.011932 20.621384 315.097687 16610.056641 315.113922 36.765186 315.122009 64.112587 316.04538 14.311114 316.086548 106.586128 316.209473 27.257986 317.26593 25.35742 317.934479 25.669069 506.228516 528.811584 507.23761 84.982208 END IONS BEGIN IONS TITLE=CCMSLIB00016269724 PEPMASS=492.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=asivatrep [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(C=CC(=O)NC(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)ccc(C(F)(F)F)n1 INCHI=InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30) INCHIAUX=UKGJZDSUJSPAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269724 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269724 SCANS=5846 24.743896 11.867785 42.045708 78.553825 45.044521 169.398209 130.04747 700.850769 136.056366 451.900848 142.045471 133.119415 150.065994 112.740685 155.042007 578.884827 155.054596 2095.50415 156.061981 16224.574219 156.075653 108.476265 156.933044 22.572832 157.057678 5421.604492 158.999832 31.859659 166.045731 333.524109 170.064926 1450.942627 170.077713 86.745132 171.073059 6160.640137 171.091385 51.985889 172.069595 97.624496 173.858231 26.32769 180.061157 124.347137 186.053436 1064.780762 187.050217 320.603912 194.042755 81.704712 194.077301 397.447998 196.091553 59.91058 197.052567 72.452332 198.053238 429.703949 200.031754 156.197906 200.068802 375.662415 211.065491 36.544609 212.06868 56.278687 214.083237 2090.304443 214.101974 85.801628 215.043442 100.922691 215.053955 221.82814 215.081406 109.782753 216.099243 144.987457 220.080231 60.967438 229.095871 65.222649 233.053452 27.008047 234.03923 10478.076172 234.064804 93.100334 236.034378 174.120758 240.098923 416.53476 242.078476 2907.540039 249.050995 79.827286 257.082428 85.517876 259.104614 1322.141846 325.079498 204.84787 369.139923 86.405594 370.097778 131.132706 384.113953 419.235199 384.130981 67.914207 398.127594 1934.668457 398.150665 64.420052 413.154327 358.761688 492.138458 12790.665039 492.186707 41.866741 493.188965 45.647823 494.123322 47.623466 495.958344 32.463375 END IONS BEGIN IONS TITLE=CCMSLIB00016269725 PEPMASS=396.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3984 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1c(F)ccc(C(F)(F)F)c1)C(O)(c1ccccc1)C(F)(F)F INCHI=InChI=1S/C17H12F7NO2/c18-13-7-6-12(16(19,20)21)8-10(13)9-25-14(26)15(27,17(22,23)24)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,25,26) INCHIAUX=YSMGNNKNGUPHCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269725 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269725 SCANS=5847 105.034554 90.700684 109.045341 280.396454 127.036057 2016.162842 159.035446 97.387634 159.042007 683.906189 176.980911 61.686951 177.032074 33195.636719 177.040878 61.986263 177.427078 10.299314 192.042511 1049.273804 330.071472 128.680084 350.076813 1504.013672 378.072815 5426.130371 380.072357 217.872406 END IONS BEGIN IONS TITLE=CCMSLIB00016269726 PEPMASS=441.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161033 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C[S+]([O-])c2ncccc2C(=O)Nc2ccnc(N(C)C)c2)c(OC)c1 INCHI=InChI=1S/C22H24N4O4S/c1-26(2)20-12-16(9-11-23-20)25-21(27)18-6-5-10-24-22(18)31(28)14-15-7-8-17(29-3)13-19(15)30-4/h5-13H,14H2,1-4H3,(H,23,25,27) INCHIAUX=UEQNBTIBOWZICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269726 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269726 SCANS=5848 77.040627 477.524506 91.055519 1018.648621 91.063248 128.040909 106.041389 177.241943 121.065002 9690.856445 122.622597 30.770525 123.080376 173.348419 150.00351 150.573837 151.075577 15552.620117 175.031952 120.995941 229.030396 242.680588 241.108429 606.632019 273.07962 23390.224609 275.077179 432.434845 290.082825 4317.834473 290.096466 76.69249 END IONS BEGIN IONS TITLE=CCMSLIB00016269727 PEPMASS=350.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1080622-86-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1 INCHI=InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23) INCHIAUX=ILBRKJBKDGCSCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269727 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269727 SCANS=5849 43.022396 44.837631 58.042961 92.870049 78.036224 90.8395 79.055931 63.65292 80.050682 94.575485 92.049667 28.174215 105.04528 131.38942 119.036392 53.794811 120.056671 42.140656 128.038696 51.068771 134.06041 72.420792 145.038895 46.964428 147.032257 130.651382 158.033386 54.744961 162.077637 366.561615 171.041443 61.606323 173.033997 32.538773 174.041122 83.17421 177.06546 122.454308 189.052414 66.950409 189.065338 325.300568 205.08197 35.648827 230.065689 67.592491 246.097366 80.795418 264.088928 23.72613 292.082672 200.817413 306.110901 113.016235 308.113678 892.305298 334.104126 180.385361 350.126465 31.015877 350.137268 1030.651978 END IONS BEGIN IONS TITLE=CCMSLIB00016269728 PEPMASS=368.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=372198-80-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O INCHI=InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25) INCHIAUX=KZWQAWBTWNPFPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269728 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269728 SCANS=5851 42.039043 213.959518 44.054066 5307.464844 44.058319 47.446754 44.062893 37.008812 57.060345 316.524719 57.067822 23.798086 73.990379 16.307911 74.039474 52.21088 74.047554 76.087952 74.061989 36534.339844 74.072548 420.795746 74.312164 59.059978 74.317673 30.606995 74.621986 32.550266 74.679886 26.547367 74.705833 18.397234 74.713531 15.029757 74.749275 13.257122 74.901596 15.055177 74.948219 10.471011 75.059021 76.049057 91.055435 409.641998 101.978012 37.770401 102.047882 69.199165 102.055649 31378.712891 102.067787 159.620865 102.343681 22.828646 102.524063 13.336938 102.914169 11.922211 103.051804 100.396332 103.064278 10.200126 103.434418 16.005445 103.797264 16.464708 117.070572 532.200928 118.076897 74.112457 162.128113 181.089691 203.067368 37.68644 218.078156 71.640244 END IONS BEGIN IONS TITLE=CCMSLIB00016269729 PEPMASS=357.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NS-2710 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCON=C(C)c1cc2c(cc1)n(-c1cccc(-c3cnccc3)c1)cn2 INCHI=InChI=1S/C22H20N4O/c1-3-27-25-16(2)17-9-10-22-21(13-17)24-15-26(22)20-8-4-6-18(12-20)19-7-5-11-23-14-19/h4-15H,3H2,1-2H3 INCHIAUX=NHJFEXZXSCFYRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269729 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269729 SCANS=5852 64.033112 59.50029 65.040009 154.348007 78.035278 111.381882 90.034996 258.551514 92.051682 88.511856 117.045586 681.957275 117.057747 49.456993 118.054298 53.110874 127.054115 221.401321 143.075073 118.436249 146.064743 26.477571 154.066299 289.202942 155.061386 104.050819 155.074707 40.003857 181.074982 97.297722 219.090576 23.442507 243.0905 62.64127 244.103714 44.736412 270.102264 128.181091 271.083496 40.237148 271.110565 18215.125 271.131012 81.31974 271.235748 10.799246 287.110565 43.749077 297.113434 15867.62793 297.135406 17.390711 298.089935 38.529915 298.104919 156.816086 312.12973 69.640923 312.137177 303.40741 313.109253 55.10149 313.135498 26.801996 313.154938 38.164944 327.122437 95.130722 330.145935 21.067572 357.170074 1234.861816 END IONS BEGIN IONS TITLE=CCMSLIB00016269730 PEPMASS=358.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TOLRESTAT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1 INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22) INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269730 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269730 SCANS=5853 44.054874 205.659515 104.017487 499.299866 226.005569 1714.217041 254.001541 383.867584 269.024475 28500.011719 269.042236 88.206406 271.020081 725.795898 END IONS BEGIN IONS TITLE=CCMSLIB00016269731 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mitomycin C [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22) INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269731 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269731 SCANS=5854 42.037922 107.0 77.040459 70.0 79.022881 109.0 79.056229 147.0 81.044632 115.0 85.048859 132.0 88.906624 144.0 90.034142 132.0 92.054153 152.0 97.038185 115.0 105.057312 217.0 110.060013 218.0 112.032784 61.0 115.055122 84.0 117.046478 102.0 118.054543 89.0 118.059662 151.0 118.064781 151.0 118.443932 20.0 120.045769 117.0 120.080185 39.0 124.074692 113.0 129.058914 150.0 130.052856 114.0 131.059875 646.0 132.061188 136.0 132.068283 713.0 135.057236 313.0 144.083527 68.0 145.724548 39.0 146.056534 88.0 146.081207 38.0 147.092819 90.0 147.874832 32.0 156.069199 291.0 159.054596 237.0 159.088272 128.0 161.069427 68.0 162.055618 57.0 165.066513 98.0 167.062119 72.0 169.074677 301.0 170.820282 15.0 171.090881 249.0 173.071274 124.0 175.04805 91.0 179.963226 75.0 181.066849 99.0 181.303619 46.0 183.097137 106.0 185.07251 118.0 186.067383 63.0 186.099518 119.0 188.084518 123.0 197.070129 82.0 202.06665 87.0 203.083771 78.0 203.139725 68.0 214.070328 90.0 214.095612 109.0 214.104797 99.0 215.082642 447.0 215.091843 60.0 216.021118 28.0 217.211578 13.0 218.101349 97.0 219.071976 42.0 222.092728 46.0 227.08255 67.0 229.086166 179.0 231.076843 298.207092 241.081116 133.0 242.000854 85.0 242.01796 74.0 242.059509 119.0 242.066833 90.0 242.092224 6183.550781 242.110825 40.0 243.099365 396.822632 243.322891 87.0 243.621002 13.0 244.34227 23.0 245.089172 97.0 257.091461 69.0 257.09903 157.0 257.121674 119.0 258.791595 35.0 259.102478 12.0 274.126465 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269732 PEPMASS=357.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mitomycin C [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22) INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269732 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269732 SCANS=5855 78.038925 77.0 115.078705 133.0 117.058372 28.0 131.063187 112.0 158.081558 70.0 186.101654 106.0 221.089737 86.0 242.091278 172.0 274.121246 106.0 314.113342 119.0 358.119202 87.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269733 PEPMASS=411.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tilorone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O INCHI=InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3 INCHIAUX=MPMFCABZENCRHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269733 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269733 SCANS=5857 42.038116 127.677467 44.054211 805.804626 56.052483 103.164719 58.068089 2729.306396 58.674419 35.159046 72.082558 1059.476318 74.098351 107.825584 86.097939 703.958496 100.112892 2661.388672 239.07309 102.491745 411.263672 423.54129 END IONS BEGIN IONS TITLE=CCMSLIB00016269734 PEPMASS=369.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CYC-116 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2)sc(N)n1 INCHI=InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) INCHIAUX=GPSZYOIFQZPWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269734 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269734 SCANS=5858 41.031601 36.353127 56.052341 309.694336 65.04055 87.862808 70.997139 89.670471 71.991745 153.474915 77.040321 176.66922 79.05323 73.320129 80.051659 121.622139 84.046669 78.6595 86.060287 68.754074 91.05452 470.158081 93.058929 187.159729 97.012085 314.555756 98.005882 198.310028 104.050095 961.040222 105.045998 300.084137 105.057983 4590.506348 105.065628 82.160896 106.065125 455.228027 112.021927 365.21048 113.016937 90.295296 115.028053 58.985634 115.033363 597.343933 115.054489 81.406326 116.049309 80.038834 117.057091 232.320999 119.062202 264.905151 119.07357 130.753632 120.052788 98.000229 120.068329 3501.392334 120.081268 70.763695 123.013977 68.941116 124.021553 551.22821 125.017365 201.892181 130.053513 97.623672 130.064926 218.249451 131.062088 253.154053 132.055298 167.436371 132.080338 788.050415 137.016678 254.907806 139.032043 1353.320923 140.027679 117.476837 143.069641 54.930557 144.08168 245.138397 147.066162 91.017906 148.075989 249.765396 149.015747 137.859268 158.072418 106.169914 162.013626 53.857506 162.09108 565.770996 164.027466 229.553772 166.04361 1400.814575 167.052734 111.936432 170.07312 92.983757 177.101837 1052.779785 177.110718 55.572548 178.103729 54.524315 178.109467 1742.036133 179.036896 151.638641 181.053696 186.480698 189.01973 98.507339 190.029083 59.488968 191.038712 151.224899 195.068039 93.148209 199.107178 82.344414 205.113831 78.446632 208.061172 35.753033 209.082184 117.802147 211.095093 49.901505 222.089371 105.713425 223.09938 201.733047 237.111237 256.338196 240.059921 71.252029 247.097397 122.894661 248.095947 102.248863 249.112244 97.26741 252.123795 70.252289 266.141205 119.282845 269.088501 114.644341 269.142609 75.817772 278.13974 46.222622 281.155609 42.773052 282.081329 868.457397 283.107086 77.181808 290.140717 64.392883 293.139893 444.058258 293.155518 102.578232 296.086609 64.241112 296.096222 299.352661 297.092529 521.069397 298.089142 66.153809 301.113068 342.208221 310.09198 96.66922 310.120514 63.858402 310.164917 679.643433 311.106964 334.802856 318.156586 56.857052 323.107758 1773.94397 325.125488 326.098785 326.136505 100.776649 327.116119 70.334122 327.127655 233.285629 336.171448 99.084335 337.174652 116.249672 339.134247 71.17569 340.107147 68.266647 341.115143 89.468857 342.14032 202.688446 351.131958 145.803818 351.138947 119.361603 352.119507 190.849884 369.020844 50.47398 369.110718 48.197025 369.134369 38.39822 369.149384 26911.958984 369.172241 151.628311 369.209808 19.264091 370.47348 17.606224 370.504211 13.407016 END IONS BEGIN IONS TITLE=CCMSLIB00016269735 PEPMASS=283.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL130356 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1 INCHI=InChI=1S/C18H22N2O/c19-12-15-3-5-17(6-4-15)18(21)11-14-7-9-20(10-8-14)13-16-1-2-16/h3-6,14,16H,1-2,7-11,13H2 INCHIAUX=PEWGDLTXNPKKLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269735 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269735 SCANS=5860 39.028473 381.3237 44.053867 483.748993 53.042076 1286.842773 53.046688 89.75779 55.057507 12929.12793 55.066921 51.23925 55.930828 30.506836 56.052502 372.618469 67.056862 244.204163 80.051315 784.656921 82.066696 5322.061523 91.055008 135.364243 95.073723 190.525574 96.082397 1039.144531 102.034569 1055.531982 116.051682 410.040771 120.046478 652.360962 128.04924 114.129295 130.02919 6504.932129 130.040726 1170.989136 136.112198 1119.129272 138.127335 175.358307 167.0728 78.91391 198.092178 920.868347 212.105789 257.260406 229.132782 4040.226318 241.134354 2123.136963 283.181122 3273.075195 END IONS BEGIN IONS TITLE=CCMSLIB00016269736 PEPMASS=305.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8039995 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1C(=O)C(C)(C)Oc2c1cc(C(=O)N=C(N)N)cc2 INCHI=InChI=1S/C15H20N4O3/c1-8(2)19-10-7-9(12(20)18-14(16)17)5-6-11(10)22-15(3,4)13(19)21/h5-8H,1-4H3,(H4,16,17,18,20) INCHIAUX=LGNXWNRYNPTSAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269736 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269736 SCANS=5862 36.00581 115.507858 37.012356 312.862762 39.027988 3091.340332 41.043499 7244.453613 41.050308 132.048721 43.058514 83.10498 53.042271 113.127426 63.02544 244.698746 69.03582 20779.623047 69.04438 100.239601 69.119583 14.795054 69.654633 10.747852 77.040047 211.112946 78.035744 332.089355 79.054993 70.286163 80.050735 247.071152 86.037201 75.962082 90.033493 74.422432 91.018822 2550.374756 91.026764 110.919823 91.056511 68.137436 92.050789 65.374596 93.056961 84.206696 93.070992 287.940338 95.013588 307.105591 103.055138 498.896667 105.07151 192.807159 106.029045 129.505722 107.050011 72.230957 118.028992 417.738861 120.044563 318.630341 120.081657 1895.441528 121.07737 60.741547 130.065567 644.387512 133.052139 1108.519287 133.065033 746.686951 146.025009 46.100582 148.039139 1201.104004 148.075775 1435.067871 148.082626 96.940193 158.059586 1069.702515 161.044724 90.813965 161.059616 111.345657 176.071075 2561.32251 176.081619 77.017822 186.054703 7340.372559 186.066391 752.621765 187.046524 91.665504 190.086929 933.373535 190.102158 24.965639 190.121994 603.487305 204.055435 100.126549 204.065353 13461.854492 204.082352 95.098206 204.198547 17.527515 204.648163 11.685795 218.117981 863.301208 246.081055 58.058304 246.09343 60.235233 246.100647 111.168846 246.112656 32689.712891 246.130371 70.756516 246.156494 39.103588 247.003387 19.421833 247.041931 10.327817 247.137253 41.971104 247.72963 12.816106 247.924026 30.830057 248.084213 13.67588 248.335678 28.232792 248.354202 16.496815 248.730591 13.342055 END IONS BEGIN IONS TITLE=CCMSLIB00016269737 PEPMASS=603.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fostamatinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269737 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269737 SCANS=5863 463.169922 66.942436 483.179077 1070.391602 493.161804 166.786453 505.15741 169.584763 603.142578 102.385872 END IONS BEGIN IONS TITLE=CCMSLIB00016269738 PEPMASS=581.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fostamatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(Nc2ncc(F)c(Nc3nc4c(cc3)OC(C)(C)C(=O)N4COP(=O)(O)O)n2)cc(OC)c1OC INCHI=InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29) INCHIAUX=GKDRMWXFWHEQQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269738 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269738 SCANS=5864 56.053505 38.970337 69.035538 20.5338 137.059479 16.183844 161.070129 21.637486 196.095642 51.277767 203.091232 13.830723 340.141968 14.628093 363.107513 29.549662 367.131409 27.782122 371.12561 27.028034 375.081573 13.8744 377.132874 28.32103 378.138672 27.337383 378.144775 20.539062 381.111206 22.756247 393.131195 41.458965 394.157379 35.902344 397.130646 16.317377 397.141785 31.409363 399.121155 13.1302 402.141541 74.304459 408.136108 31.321899 413.135498 47.40559 420.148865 23.812347 421.158722 20.300135 422.150238 408.383331 425.1297 25.714569 425.138123 92.584015 432.143433 11.988701 433.124298 128.500122 434.133728 24.478699 435.113525 14.116657 435.175476 61.433777 437.132996 20.746893 437.140015 14.481626 439.14505 17.71277 439.151947 39.07872 439.162842 19.136578 447.141998 15.658491 448.141449 41.004803 448.148804 65.218773 450.141632 31.549328 450.146362 78.885994 453.10968 18.955662 453.13205 879.172913 453.137573 101.232651 454.123199 10.735266 455.140808 11.942314 455.175873 21.718815 455.184662 433.513062 456.190735 48.512234 456.195404 26.533924 463.172577 1510.021362 463.18158 13.858589 463.201355 10.460463 464.158173 39.281857 464.169342 75.372978 467.135376 13.588037 467.147644 176.760284 467.155243 34.884075 468.15155 199.328339 468.158905 136.867447 471.176392 60.316109 471.185516 13.385793 482.925812 19.307747 483.136566 15.289929 483.159363 19.747293 483.178528 6757.622559 483.196259 19.628866 483.201141 107.147568 483.208557 26.262856 483.224609 11.679518 484.147125 23.66065 484.208984 12.020926 484.230896 10.759547 485.19043 16.54063 END IONS BEGIN IONS TITLE=CCMSLIB00016269739 PEPMASS=416.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Milenperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3c2ccc(Cl)c3)CC1 INCHI=InChI=1S/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29) INCHIAUX=DBESQBZOXMCXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269739 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269739 SCANS=5865 80.051437 230.353729 117.04512 173.99408 123.024994 290.021362 141.020203 74.641937 146.052734 60.50668 153.021301 7033.229004 153.028549 165.634033 153.035812 94.79287 155.018372 704.507629 167.037003 113.704521 168.008148 384.953156 174.078018 207.8414 177.072342 79.103432 181.016144 18950.957031 181.024155 91.085609 181.031143 326.058929 181.977295 19.717484 182.194244 23.054621 182.728333 36.295403 183.013458 2032.809814 183.0401 59.550854 190.104584 64.134506 208.112686 761.107422 209.047363 27898.261719 209.062454 92.938324 209.855576 19.03467 210.059662 49.125477 211.044891 3517.739014 211.540909 16.506664 248.144485 153.537186 416.138916 68.245071 416.154236 5715.10498 416.176025 71.238792 END IONS BEGIN IONS TITLE=CCMSLIB00016269740 PEPMASS=429.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Uprosertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1ncc(Cl)c1-c1c(Cl)oc(C(=O)NC(CN)Cc2cc(F)c(F)cc2)c1 INCHI=InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27) INCHIAUX=AXTAPYRUEKNRBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269740 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269740 SCANS=5866 115.029648 120.54557 123.995049 118.920601 127.035858 2061.302734 133.044434 1186.031128 143.02301 66.074394 151.004074 116.193283 151.037186 100.729851 152.014069 172.222763 153.051254 3725.931396 159.971344 10.873406 171.017365 50.923119 173.035187 89.013489 179.001404 191.652771 186.982452 392.974365 188.980087 47.758442 206.995758 134.037125 242.97171 2906.66626 244.969406 830.965332 259.997284 127.683052 260.003265 52.353825 271.997589 67.788116 412.027527 37.669998 412.042816 425.02182 END IONS BEGIN IONS TITLE=CCMSLIB00016269741 PEPMASS=335.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="N-[(2s)-5-(6-Fluoro-3-Pyridinyl)-2,3-Dihydro-1h-Inden-2-Yl]-2-Propanesulfonamide [CCS=192.727]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)S(=O)(=O)NC1Cc2c(cc(-c3cnc(F)cc3)cc2)C1 INCHI=InChI=1S/C17H19FN2O2S/c1-11(2)23(21,22)20-16-8-13-4-3-12(7-15(13)9-16)14-5-6-17(18)19-10-14/h3-7,10-11,16,20H,8-9H2,1-2H3 INCHIAUX=QXQSUBKWSHMXDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269741 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269741 SCANS=5867 97.035088 77.495514 103.055649 58.390156 110.040802 82.515808 118.067513 60.635887 165.068436 198.672241 181.082474 74.130135 185.062805 83.104248 186.071289 400.574036 197.064377 69.826225 200.086868 365.516296 201.094543 5733.466309 201.114777 90.901283 211.077164 70.317932 212.087265 1994.500732 213.053543 30.72883 213.072632 27.741167 227.099548 395.32605 229.113022 5968.213867 229.124359 31.615105 230.540314 18.116245 275.06311 152.60025 293.075012 98.315781 334.991699 17.889494 335.121521 4796.309082 335.143341 114.909737 335.943481 30.623156 END IONS BEGIN IONS TITLE=CCMSLIB00016269742 PEPMASS=387.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160745 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1 INCHI=InChI=1S/C15H13ClN4O3S/c1-10-6-8-12(9-7-10)24(21,22)18-15-17-20(19-23-15)14-5-3-4-13(16)11(14)2/h3-9H,1-2H3 INCHIAUX=DEJRVULNSZIWLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269742 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269742 SCANS=5868 77.040108 268.852631 89.039757 664.554382 99.000153 186.021881 114.043724 414.433899 125.01545 3502.280273 127.012993 494.227417 202.010178 125.372078 END IONS BEGIN IONS TITLE=CCMSLIB00016269743 PEPMASS=497.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Carsatrin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CSc1c2[nH]cnc2ncn1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C25H26F2N6OS/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-11-9-32(10-12-33)13-21(34)14-35-25-22-24(29-15-28-22)30-16-31-25/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31) INCHIAUX=JOMBZLFCXNSKEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269743 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269743 SCANS=5869 73.009972 72.395302 97.074921 293.028473 99.092773 225.804123 124.100403 125.050629 141.10257 186.460083 143.118515 203.152542 170.053009 175.952759 183.060547 5456.044922 183.069122 24.131636 183.07579 64.090279 201.051193 1176.242188 201.069336 21.762962 203.055588 233.78952 203.066833 41641.984375 203.077805 47.935665 203.084946 237.206696 203.096802 25.044634 203.873505 25.082541 204.19931 15.865835 204.233017 12.161456 204.560303 14.798726 204.671127 17.682571 205.853989 12.025735 293.119019 89.986038 345.179016 40.499825 477.184937 104.677505 478.192047 141.744278 END IONS BEGIN IONS TITLE=CCMSLIB00016269744 PEPMASS=499.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GDC-0152 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1 INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33) INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269744 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269744 SCANS=5870 58.065243 2525.671387 70.065186 2700.197754 95.085236 175.233231 112.112526 632.799988 178.031036 344.175049 178.044235 144.121414 197.163849 255.46965 230.064087 151.677322 275.098022 557.325684 END IONS BEGIN IONS TITLE=CCMSLIB00016269745 PEPMASS=645.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-7295 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1 INCHI=InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41) INCHIAUX=MAQDQJWCSSCURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269745 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269745 SCANS=5871 69.03318 383.287628 83.061462 78.562073 107.049576 174.678253 183.068497 61.540661 251.091263 29.613724 252.065628 76.718643 348.084167 26318.158203 348.098755 12.649818 348.106598 136.456909 348.214844 10.038047 348.257019 16.390049 348.459625 27.339499 349.076874 35.171268 349.963806 10.308084 350.179932 25.78142 350.461548 12.414114 453.141663 4159.067871 453.166595 17.581213 END IONS BEGIN IONS TITLE=CCMSLIB00016269746 PEPMASS=362.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8668441 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O INCHI=InChI=1S/C14H20FN3O7/c1-5(2)8(16)13(22)24-4-7-9(19)10(20)12(25-7)18-3-6(15)11(21)17-14(18)23/h3,5,7-10,12,19-20H,4,16H2,1-2H3,(H,17,21,23) INCHIAUX=CUDUXVBVSUAOTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269746 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269746 SCANS=5872 38.01474 19.506104 39.023605 75.19873 39.028511 43.738983 41.038776 216.614014 42.033703 42.853859 43.019505 39.722393 45.033276 38.087494 53.038883 54.052067 55.018269 344.444946 55.02404 21.127846 55.054527 2466.009766 55.061401 58.887306 56.049316 61.934147 57.033848 138.807358 57.057114 166.682495 59.049282 51.115044 69.033485 552.066345 71.012947 51.399521 72.073593 18.914789 72.08078 7626.611816 72.088898 22.366116 73.029106 54.878284 97.028336 4392.137695 97.038559 61.973148 113.997681 72.593643 114.036224 58.934776 115.039093 203.056061 131.026001 322.107239 131.034439 53.751797 168.103363 22.523376 173.033569 44.820801 204.11882 13.293565 204.125046 23.813881 END IONS BEGIN IONS TITLE=CCMSLIB00016269747 PEPMASS=330.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talosalate [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1ccccc1C(=O)OC1OC(=O)c2ccccc21 INCHI=InChI=1S/C17H12O6/c1-10(18)21-14-9-5-4-8-13(14)16(20)23-17-12-7-3-2-6-11(12)15(19)22-17/h2-9,17H,1H3 INCHIAUX=SHCYQUDTKWHARF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269747 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269747 SCANS=5873 65.038971 200.496155 77.038475 143.452393 93.034058 67.647919 105.033104 344.792572 121.028191 3042.122559 132.044724 77.683266 133.028397 946.617249 133.036591 65.810921 163.041855 55.531551 END IONS BEGIN IONS TITLE=CCMSLIB00016269748 PEPMASS=365.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160745 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1 INCHI=InChI=1S/C15H13ClN4O3S/c1-10-6-8-12(9-7-10)24(21,22)18-15-17-20(19-23-15)14-5-3-4-13(16)11(14)2/h3-9H,1-2H3 INCHIAUX=DEJRVULNSZIWLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269748 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269748 SCANS=5874 63.023811 140.822617 65.038734 4943.178223 74.999619 54.235764 77.038307 466.664795 89.038895 1951.025635 90.922966 71.890427 90.984253 84.26429 91.032326 86.591278 91.042946 17.975487 91.054115 60698.550781 91.06543 478.512939 91.109581 27.919127 91.144623 11.216038 91.331032 64.844963 91.337601 13.684969 91.570961 18.401161 91.624641 32.745308 91.749344 19.843206 91.763618 11.289893 92.001701 30.940334 98.99939 830.049988 100.995758 128.791977 104.051666 60.866844 107.048622 135.986053 109.064781 1645.304443 117.044884 76.055367 119.06015 3302.1875 119.071266 66.819176 119.082504 40.033348 125.015106 15745.007812 125.02256 177.625427 126.356964 12.025858 127.011841 1342.439941 139.022385 409.551147 141.010406 156.072449 143.024002 171.224747 144.053818 71.72821 152.02388 64.542053 153.021149 1015.486938 155.016052 3443.118896 163.003387 51.052448 180.032043 223.014771 211.03804 242.315598 272.983124 113.433701 365.046722 322.336212 END IONS BEGIN IONS TITLE=CCMSLIB00016269749 PEPMASS=312.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ketorfanol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC2C3Cc4c(c(O)ccc4)C2(CCN3CC2CC2)C1 INCHI=InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2 INCHIAUX=ORMBBVGVPWUEMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269749 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269749 SCANS=5875 55.054386 1331.740723 67.054466 91.916222 169.064972 239.560135 223.112579 206.487198 258.149994 532.46698 265.160187 142.4189 270.148926 454.045929 294.178741 176.137848 312.195648 3931.704102 END IONS BEGIN IONS TITLE=CCMSLIB00016269750 PEPMASS=284.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cariporide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(S(C)(=O)=O)cc(C(=O)N=C(N)N)cc1 INCHI=InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16) INCHIAUX=IWXNYAIICFKCTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269750 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269750 SCANS=5876 43.017826 65.93457 46.939785 33.89534 50.01413 107.932709 55.017475 134.044891 58.994957 172.540192 61.040703 519.016724 62.990452 271.837341 65.038795 828.424194 67.054153 88.508415 68.980232 88.899063 75.026718 192.308395 76.030365 121.0 77.038902 4773.697266 77.045479 185.370102 79.054077 4880.945312 86.034714 97.542061 89.038956 827.405762 90.04644 6807.359375 90.058426 55.16637 91.054077 31520.0625 91.065956 392.290405 91.331337 39.203735 93.070251 585.601501 94.04229 199.626175 94.072876 95.407471 95.049553 124.508415 97.010399 230.46167 102.046349 2254.063232 103.053902 10306.025391 103.065453 53.102798 105.033752 1026.042969 105.043999 133.457947 105.070053 6796.575195 106.066048 370.431732 107.04882 941.781799 109.01133 134.340179 109.026085 55.575703 111.025505 150.624313 115.054123 29990.158203 115.071121 381.558563 117.069977 17453.355469 117.083641 60.695324 118.042023 268.700897 119.049362 5308.866699 121.011635 164.697189 121.065063 1670.20459 123.043282 99.695328 123.081078 249.835785 125.042198 98.338318 130.064865 542.555054 131.048981 30472.548828 131.061951 1284.564331 132.247223 13.983177 133.064468 3434.293457 133.073151 266.435974 134.062958 230.382126 135.026642 2629.324463 135.043167 351.24231 136.034149 3272.658447 145.065018 2500.269287 145.076736 746.761047 146.097946 172.545776 148.081848 103.254028 148.09198 99.342041 149.03862 66.762619 149.056839 76.134583 151.020081 85.016823 152.067032 346.265381 157.031494 233.20932 161.059402 320.975647 163.075348 1734.022217 164.029419 2356.674316 180.060211 66.371964 182.0401 2509.506104 183.010773 1586.628906 183.036652 100.271027 197.063477 600.508362 215.074661 85.644859 224.076019 426.773926 225.057983 132266.65625 225.076675 4168.726562 225.493195 224.347626 225.50264 312.79248 225.678345 13.304675 225.849457 36.44112 225.985291 43.984585 226.171341 22.186914 226.181183 13.491589 226.493088 11.491589 226.524414 10.745794 226.53804 38.82991 227.539078 29.983177 242.084244 3744.377686 284.104431 587.857178 284.111908 289.74469 1244.226196 10.745794 END IONS BEGIN IONS TITLE=CCMSLIB00016269751 PEPMASS=307.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fluconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1 INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269751 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269751 SCANS=5877 37.965183 46.686489 43.029526 360.761261 47.143517 39.92588 55.017895 910.087769 55.03014 146.864365 70.030273 65.048767 70.0401 11302.327148 71.037064 273.101715 71.400597 11.016291 75.022896 554.202881 82.04026 1034.573975 83.02845 48.714054 84.055443 136.8013 89.03891 65.638985 91.054672 391.703796 95.0289 118.371658 96.056999 68.127747 99.021469 133.788208 101.018913 235.797012 101.038574 3897.535645 101.855804 17.713179 103.01841 42.883648 106.03981 95.8284 109.04438 136.680923 113.020424 98.978233 115.034721 186.124496 116.050201 20.918791 119.02932 1034.6073 119.04924 286.176514 121.036171 43.412121 121.044571 6523.729004 121.05394 234.838745 121.08551 15.698994 125.040016 89.030525 127.035339 9092.786133 127.045532 182.184097 129.044281 2020.014526 137.04007 92.44857 139.035339 7281.17627 139.049072 141.21077 140.029846 94.161568 141.01561 1364.435059 141.051331 4330.36084 142.046799 41.687965 145.045532 366.247375 147.035278 921.824036 149.038406 169.623978 151.024734 120.096008 151.035446 4716.698242 151.047516 90.040916 152.564911 12.316676 164.0439 151.423187 166.046249 401.187286 168.060181 138.828674 169.046127 9388.811523 173.051834 414.804718 177.045578 52.710079 178.046783 47.153065 187.054688 35.594967 193.05629 199.233994 193.06218 46.468788 200.062134 1128.233887 208.065781 57.020988 211.068985 70.872932 219.978699 58.33112 220.068329 12072.989258 220.085175 46.768288 220.873917 11.358872 221.220016 44.060349 224.062851 79.067955 238.078613 8128.521484 238.08902 140.239532 238.785004 14.968017 239.327896 27.672277 289.097443 95.199318 307.112579 106.616455 906.543701 48.834694 END IONS BEGIN IONS TITLE=CCMSLIB00016269752 PEPMASS=534.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FS64O4K98A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)O)C(c2ccccc2)c2ccccc2)s1 INCHI=InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35) INCHIAUX=BIHPYGVYKSQDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269752 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269752 SCANS=5878 56.049335 124.218079 70.065079 2664.027832 70.072746 44.18536 76.039009 103.639389 79.055328 96.193527 82.065887 56.475079 85.205605 31.980686 91.054276 4709.450195 97.011032 302.59021 97.01635 69.754715 98.059486 602.032166 100.07534 122.702347 103.053482 47.314579 104.570221 30.203367 105.070221 1496.581177 110.006905 108.168289 112.02137 2058.075684 117.057755 320.257843 122.00663 216.621414 125.070602 493.488922 127.031898 1018.486511 130.067017 156.589462 139.032578 7305.390625 139.08667 53.433353 139.808975 11.696994 140.02861 43.825237 140.052536 42.952114 140.09314 147.105896 141.028641 92.176521 141.049515 92.292725 154.043579 1528.284546 155.052155 137.191376 156.043457 42.449783 156.059158 2126.551025 158.054321 48.444775 167.085739 700.304565 168.060501 38.701733 179.085922 802.974609 182.038681 136.073303 184.085175 63.681965 184.107437 55.771767 195.104233 318.133728 207.080475 45.470329 208.112885 994.127197 210.069458 108.392517 212.078476 76.324394 225.094162 142.232178 236.08548 436.838135 244.226898 22.80883 248.085907 159.300507 251.094666 99.477783 253.111572 13195.739258 253.130981 104.560875 253.999008 16.770681 254.146713 32.124241 255.099289 23.656353 255.1082 137.40625 265.105347 51.021797 265.113617 210.144684 280.097992 692.807861 280.1073 99.210541 294.114166 290.267883 294.122528 42.855618 308.117371 1432.127563 308.133179 83.895294 321.122162 20.521784 323.139557 171.843719 323.147919 26.460733 367.133942 102.531792 379.165009 47.919422 460.185272 22.429417 471.184357 25.465357 476.211426 60.202305 488.209839 155.300583 534.215454 507.499268 END IONS BEGIN IONS TITLE=CCMSLIB00016269753 PEPMASS=556.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FS64O4K98A [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)O)C(c2ccccc2)c2ccccc2)s1 INCHI=InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35) INCHIAUX=BIHPYGVYKSQDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269753 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269753 SCANS=5879 135.066025 32.436825 139.032959 43.796886 232.050964 65.873039 273.078308 65.146156 275.094299 488.195068 307.109467 28.756241 316.090851 99.397362 316.098083 68.549164 330.091949 16.103973 330.099884 1250.56189 330.148376 32.531952 345.124054 29.007235 389.110931 44.636063 556.199341 240.933823 557.209351 47.603821 END IONS BEGIN IONS TITLE=CCMSLIB00016269754 PEPMASS=292.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naminidil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C INCHI=InChI=1S/C15H19N5/c1-11(15(2,3)4)19-14(18-10-17)20-13-7-5-12(9-16)6-8-13/h5-8,11H,1-4H3,(H2,18,19,20) INCHIAUX=PGYDRGZVXVVZQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269754 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269754 SCANS=5880 43.87915 11.0 146.049179 11.0 594.705017 11.0 596.851807 11.0 897.430542 11.0 917.909424 11.0 978.805237 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269755 PEPMASS=540.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1103500-20-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2 INCHI=InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35) INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269755 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269755 SCANS=5881 38.015587 228.0 39.025444 100.0 41.039204 1468.0 43.017822 129.0 53.002632 477.0 55.020306 240.0 55.053833 500.0 59.049419 85.0 60.937382 96.0 67.054703 1334.0 68.065269 107.0 69.024345 170.0 69.026955 96.0 69.033798 16280.0 69.045776 120.0 77.038795 380.0 78.009659 125.0 80.643608 87.0 95.049454 675.0 117.057899 296.0 124.218109 81.0 128.061676 108.0 131.073257 671.0 136.997253 160.0 141.06073 129.0 156.046677 87.0 156.078064 74.0 158.060242 86.0 158.081955 103.0 158.089859 105.0 159.091919 375.0 159.971451 69.0 161.968094 90.0 164.754379 78.0 166.032944 105.0 167.072754 382.0 168.078598 421.0 171.093063 431.716766 171.971497 1023.0 173.109009 135.0 173.969696 234.0 175.06105 331.0 177.032791 243.0 183.090607 126.0 183.095108 103.0 188.070053 98.0 191.082367 132.0 195.078262 124.0 195.106781 104.0 195.967697 91.0 197.987244 2173.898193 199.984528 1678.91333 199.999176 195.0 200.020752 77.0 201.063889 173.0 201.101746 78.0 201.984131 354.0 202.033813 100.0 202.040512 221.0 202.900925 76.0 203.049149 557.0 203.082382 4749.0 204.095093 143.0 205.04306 108.0 212.00322 5545.329102 212.035278 92.0 212.13089 124.0 214.000031 4635.370117 214.107758 115.0 215.011887 133.0 215.08165 248.0 217.098831 184.0 217.105774 114.0 224.005096 108.0 228.087845 82.0 229.0923 118.0 229.099426 69.0 229.136002 182.0 230.029877 122.0 230.037018 160.0 230.10611 97.0 231.044296 598.0 233.042267 621.0 238.018219 353.240601 238.026199 342.759399 240.014328 464.0 240.099548 85.0 240.998413 126.0 243.141464 76.0 246.100876 236.0 249.054626 81.0 255.11911 69.0 257.011597 66.0 257.117371 104.0 257.127747 830.125 266.012726 5723.0 266.02533 87.0 268.009949 4189.65625 268.024628 92.0 273.121399 280.0 274.128357 1499.378906 284.039551 92.0 286.022034 129.0 305.075012 74.0 328.305939 103.0 341.144073 98.0 347.116821 99.0 371.187225 115.0 394.088287 128.0 425.861084 77.0 432.508453 94.0 540.121399 98.0 540.145142 14038.978516 540.164429 269.0 541.126343 273.384247 541.202393 85.0 541.279114 86.0 542.123535 173.0 542.141663 18751.820312 542.177612 67.0 542.306396 66.0 543.104065 103.0 545.130005 101.0 880.479065 75.0 913.641357 88.0 1291.784546 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269756 PEPMASS=362.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=207306-50-1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1 INCHI=InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3 INCHIAUX=QILRYFCEXLFIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269756 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269756 SCANS=5882 79.021904 14.959414 316.99765 12.36608 362.031891 23.910131 362.233643 15.076772 END IONS BEGIN IONS TITLE=CCMSLIB00016269757 PEPMASS=499.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Binifibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c1cnccc1)COC(=O)c1cnccc1 INCHI=InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31)34-21(15-32-22(29)17-5-3-11-27-13-17)16-33-23(30)18-6-4-12-28-14-18/h3-14,21H,15-16H2,1-2H3 INCHIAUX=BFYRHDVAEJIBON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269757 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269757 SCANS=5883 37.007332 126.478439 38.015118 118.882729 39.023338 1114.711182 41.038845 3776.909912 41.045456 213.753189 50.015709 89.490898 51.023167 424.125427 57.033733 834.154968 69.033592 17418.160156 69.041222 163.144043 70.048088 116.251122 71.04921 166.745682 77.942284 97.58326 78.026886 83.601433 78.033791 22018.714844 78.043869 455.475739 79.050072 361.529449 80.038162 208.125031 80.049438 4710.492188 80.062973 109.555748 81.069305 171.539124 91.054871 145.290054 92.049072 184.148926 93.034325 157.695847 93.057617 694.628357 94.041573 206.159378 98.073677 141.635132 100.572205 108.489334 103.053482 96.987518 105.069427 398.14566 105.973831 114.295242 106.016205 115.834969 106.028961 141004.875 106.041458 3782.279541 106.065521 260.051636 106.327881 336.722778 106.334259 313.131165 107.035675 8800.795898 107.042168 134.068008 107.073387 167.354904 110.998207 422.542786 111.044312 631.538452 112.99704 118.563011 118.065491 2985.543701 120.08078 7909.522949 121.052673 136.52359 122.061127 244.386536 124.027588 109.86142 124.03952 113140.3125 124.052467 2551.760986 124.363136 194.429794 124.370117 186.710175 126.067451 88.409943 127.075539 117.051849 129.009598 6234.987305 129.02063 128.963196 129.054291 185.517365 130.063828 132.936172 131.008179 981.809326 133.06665 205.891052 134.060089 305.901855 134.071823 242.099197 136.074692 348.554199 137.047333 2474.359619 139.005249 463.083771 141.010315 5409.856934 141.02002 131.173813 141.028641 84.003616 141.045288 445.783813 143.006348 563.479736 143.042999 159.386032 143.069916 382.515747 144.078278 381.142944 146.060165 251.999268 148.075424 291.167511 149.048447 142.579636 150.05484 602.746155 160.113037 426.042419 162.054626 580.663086 163.063416 1191.225098 163.072464 96.953545 164.053711 241.066544 164.070953 109197.835938 164.086182 2097.391602 164.2565 98.636192 164.443756 128.005051 164.451477 154.95903 166.050308 148.841156 167.024094 99.662674 169.021652 110.281723 169.04158 26930.361328 169.054398 106.251175 171.038528 4385.947266 179.026321 263.775726 179.058365 924.504395 180.065643 12513.110352 185.070801 506.941864 186.076218 92.414085 190.085526 131.716644 191.09407 626.799866 192.066086 895.617798 194.082001 103.689674 197.036896 421.862885 204.102554 225.325348 205.109161 763.721558 208.060867 3476.179688 219.085724 108.268387 219.094131 169.338745 221.105606 310.247681 229.061279 1633.959473 234.076263 583.158813 241.096115 344.89621 248.091568 21584.345703 257.094269 150.108963 266.104675 310.621124 285.087524 17037.677734 290.056854 173.509583 301.079468 508.390442 303.097839 9334.885742 327.134247 833.228455 328.150116 90.165337 344.139709 402.688629 371.124268 4450.882812 372.131744 5168.157227 376.094666 2554.091553 455.136719 185.717667 499.127625 6492.225586 499.15036 116.471169 500.172455 102.212753 END IONS BEGIN IONS TITLE=CCMSLIB00016269758 PEPMASS=467.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Probimane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1CC(=O)N(CN2CCOCC2)C(=O)C1)N1CC(=O)N(CN2CCOCC2)C(=O)C1 INCHI=InChI=1S/C21H34N6O6/c1-17(25-13-20(30)27(21(31)14-25)16-23-4-8-33-9-5-23)10-24-11-18(28)26(19(29)12-24)15-22-2-6-32-7-3-22/h17H,2-16H2,1H3 INCHIAUX=MAUYWACILHVRLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269758 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269758 SCANS=5884 43.018394 45.004852 59.063393 48.36747 83.084915 48.755367 158.996292 16.926569 195.09903 40.280491 235.128403 35.191696 295.191559 23.403122 391.248535 11.890289 449.275604 22.373512 467.259918 46.490135 467.30014 52.641571 END IONS BEGIN IONS TITLE=CCMSLIB00016269759 PEPMASS=336.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC325 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCCCC3)cc2)C(=O)O1 INCHI=InChI=1S/C17H22FN3O3/c1-12(22)19-10-14-11-21(17(23)24-14)13-5-6-16(15(18)9-13)20-7-3-2-4-8-20/h5-6,9,14H,2-4,7-8,10-11H2,1H3,(H,19,22) INCHIAUX=DVLGNTKUOQIJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269759 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269759 SCANS=5885 38.016441 53.266548 39.023109 276.053436 41.039196 898.766113 43.017765 166.305984 44.050087 342.560181 56.049728 6966.756836 56.056988 77.250748 57.032944 51.408554 60.045464 194.733414 67.053986 107.233192 69.070374 659.681702 72.022926 48.743759 74.059486 62.38871 77.03933 161.121262 78.034103 69.669411 80.049721 56.712498 84.044159 657.739929 84.081596 179.036652 86.095657 155.061096 91.05423 59.883736 92.050461 201.448441 97.043739 161.433716 98.058777 283.494751 103.052773 296.745697 104.058319 82.064857 109.045799 195.930328 110.038681 79.462509 110.045113 61.510082 111.047981 1547.787476 111.056358 134.24968 112.069923 23.733006 116.049339 554.378052 116.070915 101.696434 121.044258 170.893845 122.039368 240.987244 122.052841 86.157837 123.061302 201.124786 124.055923 1188.625244 124.973007 73.015907 125.051468 1331.062622 129.056961 267.903931 130.065659 801.519226 131.061264 332.968903 131.085114 51.162907 132.074844 15.626774 133.076172 178.526947 135.047775 588.359253 136.042679 67.65345 136.055771 1089.950317 137.051178 1115.210693 137.063538 1163.708862 139.066605 4961.387207 139.08017 60.206898 142.054306 80.843231 143.060608 246.889435 143.073456 179.063431 145.075058 652.95929 145.090576 38.345776 146.041275 203.096161 147.059128 146.99382 148.043472 58.738674 148.055756 13152.895508 148.070084 49.685699 149.022507 42.632217 149.05101 246.458755 149.077194 27.54372 151.06691 1953.2052 151.077393 157.860291 153.070312 28.749428 156.067017 169.58728 157.076859 262.586792 157.084564 28.939138 159.09288 65.887314 162.058365 152.112122 162.067688 87.369934 162.072952 226.94104 162.085098 133.175995 163.06601 2250.108154 163.078644 63.392353 164.087585 89.817101 165.045593 419.127594 165.082367 2501.62793 168.069229 56.51955 169.076691 438.930237 169.088242 59.64381 171.056915 184.639435 171.093781 98.213264 175.065018 194.005646 175.123688 190.390808 177.072403 74.990242 177.082458 4129.36377 177.138763 50.392109 178.101944 171.63353 179.098038 107.260109 179.110794 693.585205 181.076675 216.56456 181.099411 57.691277 182.108887 38.515419 183.056671 554.617737 183.092163 54.582035 187.123199 46.021435 189.082367 473.149658 189.136078 83.40976 190.0905 968.658752 192.116226 66.297241 193.113602 9010.288086 193.125519 58.51368 194.11026 195.102234 194.129333 50.342072 194.269989 17.008766 201.138443 248.57428 204.117584 97.877876 206.132828 98.645653 207.115479 52.418392 207.128983 2334.805176 213.138245 2320.903809 216.119186 73.315117 219.128555 483.730194 219.139374 18.600386 221.106873 131.896713 221.144852 769.929871 222.101456 123.214935 223.112625 754.779968 226.098923 509.053101 227.085373 35.85648 231.127426 96.210045 233.144592 7853.353516 233.161484 38.347111 235.54541 21.676197 236.119461 79.547859 237.139969 192.649963 238.098953 1477.652832 239.119644 2315.510498 239.135529 31.57515 249.128723 480.803619 250.171112 289.62384 267.103058 70.38913 272.174866 58.271469 275.15332 40.779659 276.15155 73.691254 280.110199 215.185715 292.171722 88.540825 292.18103 1959.876831 292.188385 84.227585 292.203156 55.192329 294.161072 3484.044189 295.146912 110.526497 336.172241 11070.748047 336.187744 108.619057 337.194763 30.309406 END IONS BEGIN IONS TITLE=CCMSLIB00016269760 PEPMASS=358.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRC325 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCCCC3)cc2)C(=O)O1 INCHI=InChI=1S/C17H22FN3O3/c1-12(22)19-10-14-11-21(17(23)24-14)13-5-6-16(15(18)9-13)20-7-3-2-4-8-20/h5-6,9,14H,2-4,7-8,10-11H2,1H3,(H,19,22) INCHIAUX=DVLGNTKUOQIJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269760 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269760 SCANS=5886 31.033251 11.0 358.153534 95.0 602.383606 11.0 1172.422607 11.0 1203.603394 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269761 PEPMASS=261.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=oxymetazoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1 INCHI=InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18) INCHIAUX=WYWIFABBXFUGLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269761 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269761 SCANS=5887 41.038887 1265.795654 42.034534 387.345673 44.049911 4606.442871 55.054398 938.851868 69.033623 456.66391 71.060829 1611.795532 77.03817 212.903976 79.054153 1307.415649 84.068634 2755.942871 91.054146 3161.659912 97.076363 130.943756 105.069565 3521.200439 105.075226 193.126343 107.08577 2149.768066 117.0802 199.629623 119.084831 2478.162354 121.064896 2662.506104 131.085693 646.562378 133.064285 275.401917 133.101349 1827.62561 135.080078 6021.124023 137.095581 1230.495117 146.071732 590.66803 147.091049 118.477364 147.116714 434.680389 149.095993 2456.223633 160.084976 80.056244 161.096771 1397.78064 173.103455 87.824417 175.098633 283.444427 177.127335 2773.686279 187.122742 209.616226 191.143021 2208.735107 204.124725 266.146759 205.133759 18822.623047 218.141373 2339.694824 229.173386 192.421127 231.149124 1654.40918 243.186249 433.216736 246.174561 1240.489502 261.196747 52603.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016269762 PEPMASS=299.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ME-3407 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)C[S+]([O-])c1nc2cccnc2s1 INCHI=InChI=1S/C12H14N2O3S2/c1-2-3-7-17-10(15)8-19(16)12-14-9-5-4-6-13-11(9)18-12/h4-6H,2-3,7-8H2,1H3 INCHIAUX=BUXNKFNNJJTLOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269762 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269762 SCANS=5888 92.036926 1520.034424 108.998024 54.578407 136.008957 4744.361816 136.02594 57.405884 155.985031 58.236305 183.976196 3804.151855 183.987671 96.331955 END IONS BEGIN IONS TITLE=CCMSLIB00016269763 PEPMASS=336.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=124444-77-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cnccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 INCHI=InChI=1S/C17H16F3N3O/c18-17(19,20)14-4-1-5-15(11-14)22-7-9-23(10-8-22)16(24)13-3-2-6-21-12-13/h1-6,11-12H,7-10H2 INCHIAUX=TXIRGEIUXFTVHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269763 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269763 SCANS=5889 43.041084 109.087769 50.01498 20.746641 51.022541 268.852814 53.038692 1108.74585 56.049358 614.374329 65.037857 105.540733 67.054405 34.251835 68.050102 116.862785 69.045616 30.017876 70.029556 22.781013 77.039536 88.48011 78.033669 5441.412109 78.04023 54.222046 79.041939 214.034622 79.055588 83.504189 80.049522 6373.85498 80.062241 17.392357 91.055511 179.23938 92.050865 90.773964 93.053825 25.741081 94.063858 74.487251 95.048477 20.321386 96.043335 131.552948 101.950508 240.212036 104.049713 163.465485 106.028763 5725.062012 106.039497 155.444489 106.045464 11.126634 107.025055 84.356255 108.044327 19353.068359 108.055016 102.637451 108.058846 32.66679 117.041382 41.730415 117.057777 79.347954 118.064941 79.960297 120.044434 277.239899 122.059395 105.366859 126.026436 154.920074 130.06543 45.211018 131.073257 86.702339 132.045242 99.779327 132.068008 43.831455 134.047729 83.042274 135.054016 101.945023 135.091537 82.570915 146.059372 52.348774 147.058212 109.036728 149.070709 336.886444 154.045547 34.789021 154.05806 123.353783 155.05368 225.342392 161.071625 29.654093 163.083832 134.68782 166.046478 195.416977 168.061813 131.851654 172.036407 164.712479 175.084961 113.541916 180.061691 157.740997 181.070557 175.738495 186.05188 42.262711 190.09552 16.850817 194.078598 95.812294 200.06665 131.781815 209.088898 34.400204 210.096512 3675.030762 210.108414 85.117607 213.063797 51.765503 227.074234 22.614567 227.08078 233.149933 228.087509 567.304199 229.094116 622.708679 241.077972 16.603621 261.083649 103.159508 281.089935 517.826904 287.097809 84.419388 291.106873 117.740967 293.090118 934.727295 293.096985 81.557693 294.090057 23.084627 316.057983 12.736695 316.125641 8135.873535 316.143433 56.842838 317.114319 16.995609 319.104492 117.822426 336.118622 83.84687 336.122742 26.875257 336.132416 1458.546021 336.14328 96.450012 337.121735 54.293919 337.139069 25.055202 337.569427 12.868099 END IONS BEGIN IONS TITLE=CCMSLIB00016269764 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nandrolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3 INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269764 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269764 SCANS=5890 67.054657 110.031326 77.038101 168.231003 81.069763 139.534058 83.049789 299.328125 91.055779 400.558319 93.069664 340.452606 105.068787 183.830841 107.046806 115.990601 109.064438 530.307861 117.069702 114.337509 119.085953 171.23494 147.116806 112.3657 173.134048 85.412689 END IONS BEGIN IONS TITLE=CCMSLIB00016269765 PEPMASS=270.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Naminidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C INCHI=InChI=1S/C15H19N5/c1-11(15(2,3)4)19-14(18-10-17)20-13-7-5-12(9-16)6-8-13/h5-8,11H,1-4H3,(H2,18,19,20) INCHIAUX=PGYDRGZVXVVZQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269765 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269765 SCANS=5891 38.014759 37.076637 39.022789 191.659286 39.024605 40.23325 41.03886 536.698242 41.042259 73.029922 43.029755 122.620537 43.054558 789.061951 51.024822 31.342375 57.069996 250.722687 65.038895 36.727467 68.024757 881.54425 75.022804 194.971878 85.101349 77.886482 88.017998 11.236966 90.032997 143.12645 92.049751 120.390343 100.112328 47.405014 102.033951 1474.838501 115.027718 13.458702 117.044548 621.802612 117.055977 22.122738 119.055527 37.155933 119.060951 482.037567 120.044044 294.073975 130.03952 1057.855347 130.050507 59.696648 142.040314 97.800911 144.055557 2950.025146 144.080536 17.171488 145.051498 29.512758 169.050476 2014.652466 170.046509 29.756193 186.07782 2651.096191 186.090897 19.938715 186.1035 40.857918 187.082077 55.739494 270.171387 15.24951 END IONS BEGIN IONS TITLE=CCMSLIB00016269766 PEPMASS=629.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Orvepitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1 INCHI=InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3 INCHIAUX=XWNBGDJPEXZSQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269766 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269766 SCANS=5892 55.054321 27.99193 56.049717 31.730865 68.049782 41.784531 70.064964 34.869705 80.049789 56.439133 81.044373 33.667698 82.065475 350.652588 84.044632 62.498825 84.083099 31.353882 94.065308 200.398376 95.060555 76.128006 96.044922 66.473389 96.080841 465.756165 97.077904 30.071268 98.061142 45.298618 109.043968 53.561932 110.059944 507.983612 110.065559 77.753822 120.081963 50.907639 122.059013 163.154984 122.084641 21.908501 123.060631 1188.352173 123.092308 49.659077 124.075951 145.742996 124.099907 217.10498 125.069649 87.443474 136.078369 34.365986 137.063599 19.095978 137.070923 1034.729248 137.077835 51.497734 137.107574 354.236877 138.080688 37.830288 138.092316 31.732708 139.086929 59.373314 141.102783 236.667496 147.060532 172.489258 149.075882 111.386551 150.07959 24.674713 150.092072 43.694798 151.122589 84.571144 152.087021 82.288101 160.069107 195.630829 161.072159 37.88414 161.107971 32.625786 162.090881 64.853317 163.091629 626.029724 167.117844 1880.491577 175.09169 1137.405151 175.099335 49.278 178.811172 27.787151 179.021576 14.113826 179.104355 68.947975 179.117981 45515.171875 179.12674 34.554771 179.132797 378.650513 179.14151 28.123358 179.723221 17.204445 179.788239 17.991945 180.003067 19.477264 180.068756 14.939886 180.087082 42.666553 180.10791 43.645725 180.128784 39.172836 180.146011 35.834717 180.293152 17.070829 180.369446 24.844742 180.830246 29.544247 181.045975 15.17101 181.111465 20.844265 181.146469 18.934181 192.120102 236.410904 201.032745 95.294159 202.036407 31.668381 221.038116 192.296661 222.04393 31.384556 222.118164 14.740154 222.124359 1209.737549 223.131393 20.41143 241.035751 23.794325 241.044769 4709.677734 241.061752 51.406013 249.137833 50.029179 250.140579 30.029257 261.141174 49.470623 270.072235 32.355659 272.085419 27.980732 289.162262 90.937599 289.172577 811.326843 289.194763 18.284521 290.179321 13.958233 298.065308 246.35495 315.18869 32.239677 327.089966 256.056 327.097534 84.812401 332.213959 44.056499 358.193451 127.696815 358.200073 54.686275 392.115479 29.652332 392.123199 53.452778 392.12854 18.287113 393.127899 53.177982 432.153748 69.367119 489.1763 171.905914 490.177582 65.334854 490.187653 43.754467 491.189087 137.963684 491.195618 16.972916 492.197937 54.919342 493.202606 993.20575 494.22168 54.481468 629.260864 27.547447 629.273193 33.443401 629.281006 17.66235 651.251282 24.552805 END IONS BEGIN IONS TITLE=CCMSLIB00016269768 PEPMASS=524.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL284918 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1 INCHI=InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31) INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269768 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269768 SCANS=5894 33.215672 11.0 61.012371 105.0 67.053368 103.0 73.064995 95.0 97.065529 103.0 109.10791 91.0 109.135796 89.0 117.068565 105.0 125.068756 116.0 137.130402 124.0 152.027573 94.0 177.009705 42.0 178.079086 106.0 181.73616 35.0 207.095123 77.0 229.069016 165.0 259.088593 73.0 310.315613 78.0 330.25592 44.0 340.179321 11.0 343.099731 66.0 345.098358 65.0 358.106079 442.147369 358.12381 99.0 358.20108 49.0 370.201996 62.0 375.223206 66.0 382.124237 80.0 386.115326 195.0 399.08078 80.0 422.149109 80.0 496.130157 256.990906 497.149536 71.0 505.331909 66.0 526.200745 57.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269769 PEPMASS=502.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL284918 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1 INCHI=InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31) INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269769 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269769 SCANS=5895 56.050896 123.337509 77.03862 582.373596 80.049263 644.439026 93.032585 153.892532 105.033653 276.170013 105.04586 199.323822 111.080238 15.771233 130.042587 267.474152 139.037247 542.103333 140.049881 491.909058 152.063782 155.893326 153.070023 2235.671631 156.020798 207.049103 163.054199 383.788544 165.069153 380.404633 166.076736 701.291138 178.077576 3593.153809 180.080276 7158.664551 182.096542 538.043762 182.108261 88.555885 189.056717 159.738113 190.064438 4759.314941 192.077972 762.848267 194.071442 1492.51709 206.083847 4536.759766 207.091278 45942.429688 207.108383 539.942383 208.075256 488.554108 208.120071 50.252495 222.071289 175.466568 225.10199 4169.71582 235.089798 478.404205 235.097946 2981.32251 250.064529 5096.845703 252.059189 240.415085 268.075134 1017.428162 299.11676 572.333557 317.128296 77.584961 327.114838 480.564941 345.122375 1018.92627 441.135742 69.991615 503.354187 196.312546 504.355103 22.000908 END IONS BEGIN IONS TITLE=CCMSLIB00016269770 PEPMASS=432.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-R4UJ6H32NN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2c1sc(CN1CCOCC1)c2 INCHI=InChI=1S/C21H22ClN3O3S/c1-24-13-18(20(27)23-11-14-2-4-15(22)5-3-14)19(26)17-10-16(29-21(17)24)12-25-6-8-28-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,27) INCHIAUX=WRWZKICFIPWGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269770 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269770 SCANS=5896 89.036751 26.943308 100.075203 272.917603 125.015076 2731.752686 127.011169 169.282745 148.021667 248.224197 177.026184 69.715256 192.011826 767.598022 192.02916 75.298096 206.026871 136.523239 221.042389 122.2127 291.080322 2888.984131 291.098633 66.832939 291.111023 56.34203 292.07486 68.111778 END IONS BEGIN IONS TITLE=CCMSLIB00016269771 PEPMASS=463.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=583045-76-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)cc2)cc2CCN(C)CCc2c1 INCHI=InChI=1S/C22H23ClN2O3S2/c1-25-11-9-16-13-19(20(28-2)14-17(16)10-12-25)24-30(26,27)18-5-3-15(4-6-18)21-7-8-22(23)29-21/h3-8,13-14,24H,9-12H2,1-2H3 INCHIAUX=FFSKQESNYWHALV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269771 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269771 SCANS=5897 42.034161 177.632141 44.04958 878.188599 56.049988 145.53772 58.065205 816.625549 70.065109 540.198669 93.056892 174.686096 94.064911 769.26123 94.074516 73.531288 106.065399 596.044739 108.079887 191.622101 115.053703 119.141815 117.070183 283.760559 118.063431 117.463737 119.071922 550.190186 120.080795 744.950195 121.088402 756.820129 122.05658 82.353867 132.08075 514.25293 134.060364 326.001221 134.096359 1347.675171 135.067932 789.666077 135.104248 485.189026 144.080719 309.855103 145.063721 112.580345 146.096237 744.368164 147.067978 1603.169556 147.091812 71.793579 150.091278 3076.52002 160.075912 366.212952 161.119629 378.102814 162.090958 6130.48291 163.086243 193.441147 163.120941 67.775269 173.104309 56.727379 174.090759 149.030823 175.098846 406.156433 176.129974 829.823181 177.102356 1066.30835 177.115005 58.975365 177.138397 2324.772949 189.105591 64.209991 189.114517 433.543549 190.107864 151.197845 191.117447 620.770203 205.13327 7471.311523 205.145157 76.952415 206.155777 43.079113 463.09201 3249.934082 END IONS BEGIN IONS TITLE=CCMSLIB00016269772 PEPMASS=587.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mizagliflozin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1 INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32) INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269772 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269772 SCANS=5898 424.279358 81.0 425.253143 385.0 551.277222 84.0 587.287842 307.647064 587.306885 467.174408 591.173645 43.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269773 PEPMASS=565.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mizagliflozin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1 INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32) INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269773 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269773 SCANS=5899 42.034752 74.046265 43.042274 106.855171 44.049789 9331.239258 44.056049 143.547531 56.049305 44.440273 69.033012 57.096676 70.065155 585.039673 72.080345 48.613998 81.070923 84.441643 84.082245 87.788109 85.028946 130.099915 88.075645 357.71402 96.077629 50.50573 97.039673 539.484558 100.076302 200.492477 112.075241 80.332283 123.067062 47.653217 124.063072 572.862793 135.078583 52.348526 138.669998 27.969946 138.846542 69.869911 139.086716 26431.804688 139.100143 307.080292 139.107117 23.727045 140.070114 42.283081 140.077469 28.216785 140.107101 713.201294 140.123886 12.169474 157.133347 687.984558 161.096359 57.409901 178.122528 7523.903809 179.135239 39.634193 179.144928 24.455847 188.092239 42.667252 190.120895 65.276245 191.126465 47.866375 206.099945 32.969727 247.180023 24.443186 248.16478 605.286011 257.150116 65.637383 260.163818 95.066742 261.162964 47.603638 265.190857 1198.987061 273.000977 10.029435 273.15976 5375.973633 273.178162 15.091839 273.186279 63.47768 274.174683 36.731956 274.232422 20.322311 277.187134 30.620996 316.187195 43.655663 316.201935 16823.798828 316.222961 159.471405 316.236603 40.582306 317.67923 11.598037 317.715485 20.792425 318.216339 52.70414 386.244781 307.198364 386.260162 89.908516 403.221954 42.869812 403.250916 194.976501 403.270538 17547.019531 403.292114 112.731827 404.152374 22.162468 404.189301 30.958515 404.322906 19.613375 404.351318 15.764356 404.453064 15.792336 404.485107 20.078022 404.946625 19.652382 405.269745 114.144485 424.226959 23.039015 478.251373 72.617393 530.307983 27.580763 565.315063 54.929787 565.323242 42.873528 566.328247 50.344173 END IONS BEGIN IONS TITLE=CCMSLIB00016269774 PEPMASS=381.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=methicillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23) INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269774 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269774 SCANS=5900 77.039604 149.279068 79.053848 90.455566 122.034508 176.972214 137.058914 84.290787 150.031982 309.165466 163.065048 136.88797 165.054901 2755.008789 205.097229 85.022697 222.077835 233.176575 END IONS BEGIN IONS TITLE=CCMSLIB00016269775 PEPMASS=403.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=methicillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23) INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269775 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269775 SCANS=5901 165.053436 189.114441 182.023941 81.006378 244.059189 199.266602 END IONS BEGIN IONS TITLE=CCMSLIB00016269776 PEPMASS=263.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Benzylsulfamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1ccc(NCc2ccccc2)cc1 INCHI=InChI=1S/C13H14N2O2S/c14-18(16,17)13-8-6-12(7-9-13)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H2,14,16,17) INCHIAUX=HLIBJQGJVDHCNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269776 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269776 SCANS=5902 63.0228 66.224632 65.038765 2249.897217 91.054306 16504.900391 91.062004 122.034729 91.066071 44.683823 92.049484 346.750732 106.065315 187.754654 108.044983 348.93457 167.075684 49.603134 END IONS BEGIN IONS TITLE=CCMSLIB00016269777 PEPMASS=334.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4187752 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CCC2(C)C3CCC4(C)C(C(=O)O)CCC4C3CCC12 INCHI=InChI=1S/C20H31NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24)4-7-16-20(14,2)11-9-17(22)21(16)3/h12-16H,4-11H2,1-3H3,(H,23,24) INCHIAUX=SMKOQYDIZVBLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269777 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269777 SCANS=5903 55.054283 164.739029 57.070614 111.883774 58.028862 928.912415 65.03685 23.594473 67.054184 178.396606 69.069557 38.42448 79.054115 414.917999 81.069824 276.155945 83.086014 220.623657 91.054695 291.074646 93.069221 401.688446 95.085381 553.42981 95.091759 32.887497 97.064461 27.571358 97.100693 71.488838 100.074387 92.140335 105.069435 265.71936 107.084435 397.747498 109.099998 80.312805 111.078262 62.712414 112.11348 48.037312 114.091049 302.77832 117.070076 39.580994 119.085709 326.931213 121.101891 208.652969 129.071365 49.508991 133.100891 293.958038 135.117401 110.937607 139.074753 23.924562 140.107498 65.680344 142.076035 43.448257 145.101685 226.389618 147.079254 39.626728 147.117371 120.713066 154.122665 15.627315 155.088074 43.074284 157.101334 44.247723 159.117004 78.474754 161.132645 55.507351 163.110916 46.650745 183.116913 29.57752 192.134415 51.007351 194.15506 74.315346 197.134537 13.159476 213.163406 58.874714 215.178986 124.036064 216.148239 40.47245 239.180939 177.239319 249.162994 90.238663 257.189484 259.144226 267.173889 194.494064 285.184998 79.660927 288.232147 193.693619 298.218018 81.461212 334.174744 27.056795 334.23764 4056.708496 335.234711 55.062092 335.247955 36.628471 END IONS BEGIN IONS TITLE=CCMSLIB00016269778 PEPMASS=340.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=207306-50-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(=O)c2c(SCCO)sc(-c3nccs3)c2C1 INCHI=InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3 INCHIAUX=QILRYFCEXLFIDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269778 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269778 SCANS=5904 44.97897 58.094566 55.054134 322.818481 58.994873 210.344269 83.048965 716.835022 86.005295 132.952835 97.013741 75.32534 98.005722 305.634705 105.06881 45.828312 121.011017 58.281372 122.017647 45.514553 123.013031 60.230804 127.962059 267.382751 135.025375 145.866455 135.080261 766.961304 136.020966 165.225616 139.042328 29.133484 147.01178 41.256004 147.02565 248.116669 148.022507 67.974892 149.044235 24.085241 150.049103 104.009613 153.977295 45.079235 160.030624 133.6064 166.986481 82.427269 166.993347 44.729053 169.012268 84.668983 177.036926 116.012787 177.975555 62.215374 178.985336 376.569244 181.014801 103.723114 186.035782 112.715317 190.068329 55.873249 191.994156 203.401855 193.013199 35.026821 195.990387 26.577816 197.951172 66.571411 200.051834 54.076866 205.001083 43.413074 206.00676 83.65802 209.950195 147.667694 211.964508 432.109253 217.054825 44.625916 218.011536 44.76133 218.063599 275.806488 219.017883 170.766235 220.996643 37.96859 221.0336 138.55397 222.95549 158.757034 225.941772 100.481865 228.044403 61.861893 229.055664 113.557076 232.022476 84.204941 232.042786 2617.908936 233.033386 323.325745 236.972321 141.547073 237.035904 47.978264 237.945358 182.373047 237.979828 201.854065 244.024155 170.984573 245.03299 309.065735 246.004028 189.531281 247.066788 226.42981 248.019989 741.785339 249.019913 54.169804 249.981583 94.983948 250.98996 263.072601 251.96022 137.870468 251.996552 385.169861 252.995422 37.475922 253.994736 127.425179 254.012848 438.460236 255.991501 315.500366 260.021118 212.909088 261.026794 1572.53479 262.022797 92.840332 262.038269 55.488163 264.050323 297.587646 265.003845 65.100685 266.013977 828.203064 267.000793 38.399445 274.037384 38.313229 275.997009 39.868053 278.014801 265.230713 278.979736 138.391632 278.986084 415.332153 279.993622 43.721073 280.028381 147.115479 280.046021 8331.595703 280.061584 87.794746 280.978516 44.843361 281.242981 14.922219 281.833801 10.997204 288.054657 53.21328 294.007446 4368.178711 294.044678 34.723167 296.000244 85.082298 296.023376 2756.888428 296.03833 26.367695 298.017029 28.352552 298.024261 111.494957 298.03833 1235.318115 304.022797 97.895416 304.031097 78.98159 312.05661 110.435143 322.038177 504.336151 340.050812 2252.747559 568.843689 13.726695 END IONS BEGIN IONS TITLE=CCMSLIB00016269779 PEPMASS=508.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PQB59TQ9EA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C31H35F2NO3/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25/h4-15,22,26,36H,3,16-21H2,1-2H3 INCHIAUX=LHFTWCKXENCOHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269779 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269779 SCANS=5905 41.03915 99.46933 42.033875 1127.671631 44.049858 1241.127686 55.041935 100.942719 55.053707 135.778961 56.049591 364.102417 58.065353 3058.669189 58.074562 41.822617 68.049255 459.43396 70.065208 7930.687988 70.073959 89.963158 72.080582 1164.671387 82.064919 1588.907593 84.08094 800.777893 94.06562 815.342102 96.080688 5286.773926 98.095856 1363.916748 103.054543 446.488495 104.025726 461.163025 107.049187 401.492554 109.044617 5087.541992 112.111122 105.5839 115.053452 445.659058 119.08493 67.103706 121.04509 276.341125 122.096313 603.717957 123.060478 627.052246 124.111244 1990.571289 135.061157 3430.725342 135.081924 100.064102 146.052658 229.976791 147.05986 654.983154 147.080338 185.096893 173.075943 59.852642 176.089737 172.512985 177.091415 384.17334 183.059494 124.744888 189.093033 78.604347 190.102982 104.222321 191.102585 82.315163 203.06488 418.685364 217.084122 172.496597 240.074783 68.768097 248.164154 82.597534 284.12204 82.358818 286.178253 60.070915 287.187408 189.908646 298.140106 2431.013916 300.155884 6500.713867 301.150482 234.699158 326.171082 3422.91333 490.237122 303.576721 490.25528 32005.027344 491.281494 81.859459 491.497101 11.583901 492.862976 10.70805 508.266357 1269.376709 END IONS BEGIN IONS TITLE=CCMSLIB00016269780 PEPMASS=325.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dorzolamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC1CC(C)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16) INCHIAUX=IAVUPMFITXYVAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269780 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269780 SCANS=5906 37.325283 78.0 75.902962 102.0 86.013489 102.0 91.055153 352.0 106.821297 11.0 134.004944 73.0 134.018265 153.0 135.026672 494.0 136.026993 74.0 138.966248 122.0 151.018112 92.0 156.974075 11.0 198.989273 303.0 199.049103 24.0 215.007355 133.0 376.139069 11.0 545.456787 11.0 611.211365 11.0 697.378967 11.0 758.781189 11.0 866.239502 11.0 868.626404 11.0 922.388245 11.0 1241.590942 11.0 1279.44104 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269781 PEPMASS=528.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bamirastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(=O)O)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1 INCHI=InChI=1S/C31H37N5O3/c1-31(2,30(37)38)26-22-36-28(33-26)15-14-27(34-36)32-18-9-19-35-20-16-25(17-21-35)39-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,25,29H,9,16-21H2,1-2H3,(H,32,34)(H,37,38) INCHIAUX=WTBRUSNNZKWTMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269781 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269781 SCANS=5907 96.081429 85.179947 98.096329 62.045376 111.090492 75.864006 147.082932 50.602062 151.055115 190.509232 152.061661 1231.53772 160.086197 198.036011 165.069611 1246.910767 166.071411 44.366379 167.085434 34477.300781 167.102234 242.999634 217.143921 200.609085 261.134918 579.19458 300.218689 452.938843 306.182587 69.209572 342.188965 56.968658 483.296448 146.040863 484.305206 236.35347 529.278809 14.820719 END IONS BEGIN IONS TITLE=CCMSLIB00016269782 PEPMASS=318.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVE3085 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2 INCHI=InChI=1S/C17H13F2NO3/c18-17(19)22-14-6-5-12(9-15(14)23-17)16(21)20-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,20,21) INCHIAUX=OKCJNSDIVCXYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269782 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269782 SCANS=5908 39.023376 216.851791 44.013123 2678.776611 63.02282 83.844521 65.038559 1743.438599 77.037415 95.096718 89.037613 106.6567 91.017769 994.106506 91.053886 16529.712891 91.060844 263.058411 93.03315 1487.901367 95.028709 595.532471 102.04583 143.431198 113.037514 108.513992 114.99955 99.747536 115.05426 37387.445312 115.066452 489.473907 115.84182 42.642994 115.893227 53.58799 117.004494 59.732372 117.06987 100408.359375 117.083214 1420.441895 117.702888 15.074866 117.726852 21.897169 117.749771 30.201189 117.78418 74.041008 117.827301 46.622753 117.915146 13.791768 118.176689 53.268837 118.343796 10.744282 118.485176 42.237995 119.013 232.448837 123.035805 94.036919 139.019135 5031.016113 157.009766 257.808929 159.024857 901.014893 175.016541 98.531578 184.017624 82.100929 185.0047 9783.441406 202.031479 10042.915039 203.041763 25.418903 318.093933 1336.902466 END IONS BEGIN IONS TITLE=CCMSLIB00016269783 PEPMASS=493.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162805 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1 INCHI=InChI=1S/C24H23F3N2O4S/c1-14-11-18(7-10-20(14)32-13-22(30)31-4)15(2)29-33-12-21-16(3)28-23(34-21)17-5-8-19(9-6-17)24(25,26)27/h5-11H,12-13H2,1-4H3 INCHIAUX=MSYADIMOBGLZQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269783 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269783 SCANS=5909 42.033951 127.233986 44.979656 234.202286 70.994911 541.465271 73.011108 707.871887 85.010368 826.867188 91.055717 465.258942 93.069283 93.194199 101.005569 137.132843 105.052048 69.199593 120.080872 498.484161 121.064598 701.606873 128.014999 144.008087 148.074951 195.465271 149.083069 770.816589 162.090927 176.553604 172.036896 206.440994 176.05275 129.146332 183.04213 201.702621 188.053986 731.58783 188.996841 242.418076 206.077911 74.808495 222.113159 1580.196167 237.100159 229.367493 237.110718 66.904251 244.040604 399.807007 256.040497 4454.889648 257.047607 11454.712891 258.021057 328.558319 272.035095 12321.80957 273.660614 40.284557 274.032043 304.727295 493.139679 2324.563721 END IONS BEGIN IONS TITLE=CCMSLIB00016269784 PEPMASS=338.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tecadenoson [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18) INCHIAUX=OESBDSFYJMDRJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269784 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269784 SCANS=5910 39.0228 87.758759 41.039143 268.592499 43.018078 409.609467 43.054955 510.237854 45.033882 213.755508 53.037979 28.156937 55.018047 714.954834 57.033627 1143.141724 61.0285 252.123444 69.033493 845.752808 70.0653 232.888184 71.013412 713.397766 71.0494 2066.024902 73.028481 576.897095 85.028923 544.696411 87.043739 204.229919 97.029579 216.042252 98.032013 151.472229 109.052025 70.793274 119.034912 951.959595 121.055099 189.782593 135.066422 1575.343018 136.061737 11463.606445 148.062698 444.247253 159.065399 220.069931 160.061371 976.022034 161.046768 283.588074 162.078476 164.602066 173.070023 256.842529 176.092865 601.341248 178.072647 1662.248779 188.092606 1648.643066 206.005493 14.368587 206.025116 11.752656 206.103989 55629.417969 206.115875 59.819111 206.121384 666.304993 206.196121 27.883804 206.316605 15.77507 207.078186 39.315479 207.332428 20.789652 207.6539 14.398561 208.104324 52.235558 248.112869 170.300995 338.146912 562.377014 END IONS BEGIN IONS TITLE=CCMSLIB00016269785 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FCE 20696 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21 INCHI=InChI=1S/C18H19NO3/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17/h3-10,17H,11-12H2,1-2H3 INCHIAUX=XJXVIMPVSQZEGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269785 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269785 SCANS=5912 42.034653 398.971741 44.049675 593.894409 57.057636 399.882751 70.065277 1188.968018 72.081001 7038.449219 72.089005 432.00235 127.053246 197.482224 151.05278 173.208313 152.062271 2133.671875 181.064941 43997.792969 181.079346 260.76767 181.463211 20.470867 182.5495 12.849034 209.060089 202.131592 210.064438 28.707514 298.142822 184.425507 END IONS BEGIN IONS TITLE=CCMSLIB00016269786 PEPMASS=414.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OPC-14523 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cc(Cl)ccc2)CC1 INCHI=InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3 INCHIAUX=TZZGTNZBLPCBIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269786 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269786 SCANS=5913 70.064468 271.392151 77.038467 111.592728 91.054337 607.128357 93.057076 87.443893 93.069 79.947098 93.073547 57.007694 94.060242 36.164299 104.049133 84.731544 105.069832 56.281151 106.042282 34.024147 106.064835 307.822083 117.056374 191.188049 117.069603 142.335648 119.073097 386.225525 121.065475 96.104156 130.042374 31.189779 130.065292 1074.860596 131.058167 26.53248 131.071945 1448.325684 132.041779 60.570324 133.052994 411.424957 134.096024 290.06015 135.081909 24.211002 145.066589 231.514664 146.059875 252.774292 147.067947 1825.235352 147.076218 23.111578 160.075119 303.06485 161.04425 35.599087 162.091476 30363.646484 162.105225 367.433319 162.904572 14.766471 163.087692 315.419342 175.100479 33.0839 176.106125 373.146484 190.086258 9368.18457 190.096939 105.3769 190.123032 190.150742 191.082794 19.415621 191.19136 14.557267 192.36293 18.133921 218.117508 33070.800781 218.136093 144.94487 218.316803 47.373188 218.800522 16.667238 218.835419 32.101627 219.065536 19.119904 219.152176 17.144384 219.80191 23.501717 219.97258 32.005409 220.141647 15.115655 220.252304 19.158024 414.19516 1806.027954 415.178192 42.235413 END IONS BEGIN IONS TITLE=CCMSLIB00016269787 PEPMASS=538.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL196666 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(N2CC(C)NC(C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1 INCHI=InChI=1S/C32H35N5O3/c1-19-14-26(31-34-22(4)40-35-31)10-11-27(19)23-6-8-24(9-7-23)32(38)37-13-12-25-15-30(39-5)29(16-28(25)37)36-17-20(2)33-21(3)18-36/h6-11,14-16,20-21,33H,12-13,17-18H2,1-5H3 INCHIAUX=QNLSCNDZNSALTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269787 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269787 SCANS=5914 38.014538 75.582153 39.022949 274.003448 41.038792 369.37912 42.034008 358.950195 43.018093 645.720337 44.049389 373.359741 52.593452 32.407181 55.05505 44.137405 56.04982 629.837036 58.065342 3395.242188 58.073891 74.523125 68.049965 53.608875 70.065079 738.977661 72.080444 325.221832 77.039986 46.531456 79.055634 416.934204 81.070587 512.68103 82.064743 125.435638 84.0812 1424.168701 86.096886 454.878876 91.054001 127.065102 96.081085 172.204285 98.096405 5354.634277 98.102516 52.785889 99.091194 42.733761 104.049812 261.11438 109.085983 41.820732 111.090744 188.940308 113.107826 452.714172 117.058685 165.8452 118.0634 194.635956 130.063873 45.983017 131.061676 103.125427 131.075027 151.192871 132.044144 1998.75354 132.052231 54.902634 133.05188 123.225471 133.076324 170.105804 133.089584 45.441971 134.096512 119.322418 136.077194 75.655685 144.080292 351.641479 145.088928 106.878181 146.059357 122.895859 146.095428 106.927162 147.069016 323.727783 148.065659 172.090149 150.091339 100.952377 153.070923 66.643501 156.069595 350.421356 158.085251 103.144608 159.054459 194.826172 159.090881 213.190445 159.098618 69.570168 160.076233 102.593109 160.08728 27.182371 161.070709 505.147675 161.08313 123.189262 161.107819 58.447643 162.092178 314.1521 163.087158 347.873138 165.069855 1522.943726 166.079254 65.791595 166.088409 53.095036 170.082336 84.646126 171.091309 341.303131 172.077164 148.126678 173.070923 154.327423 173.106857 1035.273682 174.09169 104.553406 175.087296 246.451035 176.09436 53.108654 176.101883 94.446442 176.109283 222.185196 177.102722 432.898254 178.078751 28.456085 178.123962 31.666292 180.081009 1293.258057 180.095703 37.984802 183.08078 69.859291 185.070312 59.852493 186.102646 65.620964 187.046921 34.714966 187.087173 307.353363 187.096893 70.329514 187.124146 60.761837 188.083817 34.309555 189.102188 4100.848145 190.060059 45.919811 190.067017 87.986984 190.083923 33.589661 190.101517 168.126404 191.069458 124.505791 191.118469 86.250252 193.076843 217.891678 198.078781 52.591068 201.101944 86.276443 202.110123 167.342209 203.118179 585.409485 205.097549 67.816994 206.083496 168.950241 207.091858 1908.723389 207.105621 48.71014 213.143524 48.464676 215.118347 136.757507 220.076492 377.373932 220.094254 33.531231 227.115372 31.093473 229.13446 316.609131 234.078659 56.472187 235.087021 2915.006348 236.068207 114.306526 277.097321 6176.767578 277.115906 59.64362 381.15094 67.578064 395.149872 197.543884 397.158539 61.416763 410.191803 28.001877 411.183716 47.183331 425.170441 113.255745 437.15686 47.271793 437.190674 69.790993 437.19693 347.263855 439.173462 196.842911 439.190887 34.279144 450.202545 85.458771 451.173676 104.702049 451.215485 62.590668 453.192841 672.597656 463.217773 58.684032 466.200439 161.010284 479.20929 58.954258 480.21109 104.188103 480.222748 37.156151 481.223755 3597.432129 481.256317 59.695114 481.273712 35.126457 489.231201 31.465292 490.233765 43.913929 495.241272 38.704758 496.248016 89.977325 505.247498 25.13236 507.25824 44.518166 521.248596 140.113846 521.262085 35.953625 536.267273 87.909142 537.267151 33.38266 538.282043 4375.720703 538.322327 43.432018 540.282227 53.274742 END IONS BEGIN IONS TITLE=CCMSLIB00016269788 PEPMASS=356.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SP-420 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20) INCHIAUX=YASYAEVZKXPYIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269788 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269788 SCANS=5915 41.044415 12.116445 43.018166 103.788521 44.979507 1258.000122 59.049393 3908.392822 63.022251 29.173418 65.040024 35.443272 67.053688 68.449791 68.013687 74.429108 68.998566 65.60495 69.033768 134.248901 73.01059 7926.280273 73.020752 125.378159 75.006737 137.209961 79.054588 233.905365 80.049301 119.814987 90.03334 333.141327 91.054359 239.770508 92.049835 112.163605 94.029053 79.424492 94.065048 69.500198 95.048584 95.34581 101.005402 449.537689 103.075249 713.564026 106.064796 779.196289 108.04406 123.542992 116.049698 124.347954 117.033379 67.593521 118.029938 114.363297 118.064835 70.633591 119.012581 252.306335 119.049316 215.006454 120.040291 73.675713 134.060608 528.520081 135.04451 44.14183 136.039642 5710.589844 136.04834 155.649841 137.035217 17.306963 138.036484 602.054077 140.032074 19.957819 144.046082 60.09058 150.054962 304.221069 152.999115 53.174664 162.037827 131.477112 162.054977 3245.101807 162.06427 64.294655 166.031448 182.12822 180.048828 42.302383 180.06665 57.169807 194.082336 64.81604 206.080627 378.327881 208.042786 4018.493408 208.058807 14.827507 209.039749 13.833071 222.058304 562.097046 234.057907 223.80658 236.036331 122.67762 238.108032 722.326477 238.123734 11.187066 239.089813 40.426075 254.04892 2509.901611 256.043427 71.66275 268.063049 412.021698 278.128906 11.325562 310.111206 2184.574707 312.102264 23.718819 356.117188 5874.938965 356.140045 68.303703 357.591827 12.809312 361.436188 26.727428 END IONS BEGIN IONS TITLE=CCMSLIB00016269789 PEPMASS=378.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SP-420 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1 INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20) INCHIAUX=YASYAEVZKXPYIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269789 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269789 SCANS=5916 117.012535 32.0 210.034851 91.0 261.074554 80.0 261.125336 29.0 300.117126 170.0 331.533234 11.0 378.088684 66.0 379.103271 128.0 390.921539 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269790 PEPMASS=443.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163203 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ncc(NC(=O)c2c3OCC(CO)N(c4ncc(C)cc4)c3ccc2)cc1 INCHI=InChI=1S/C23H24N4O4/c1-3-30-21-10-8-16(12-25-21)26-23(29)18-5-4-6-19-22(18)31-14-17(13-28)27(19)20-9-7-15(2)11-24-20/h4-12,17,28H,3,13-14H2,1-2H3,(H,26,29) INCHIAUX=KLPJOYDOGFJOCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269790 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269790 SCANS=5917 261.102478 60.0 306.097168 60.0 415.134247 108.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269791 PEPMASS=421.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163203 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1ncc(NC(=O)c2c3OCC(CO)N(c4ncc(C)cc4)c3ccc2)cc1 INCHI=InChI=1S/C23H24N4O4/c1-3-30-21-10-8-16(12-25-21)26-23(29)18-5-4-6-19-22(18)31-14-17(13-28)27(19)20-9-7-15(2)11-24-20/h4-12,17,28H,3,13-14H2,1-2H3,(H,26,29) INCHIAUX=KLPJOYDOGFJOCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269791 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269791 SCANS=5918 91.054237 16.338705 92.048843 236.128143 107.014198 32.17252 108.069145 48.255558 109.037888 72.973709 110.059898 39.399651 120.081757 53.988796 130.063873 22.533628 133.076752 222.672546 137.032516 97.551056 145.07605 193.24234 146.058533 30.481529 147.06575 40.776234 169.078812 111.384491 170.081985 323.424072 182.083618 405.398193 185.107681 21.480515 197.070908 66.115944 198.079544 204.434311 209.108643 160.759186 211.088654 44.104733 221.109802 14.615224 224.09552 20.55158 225.0681 205.418762 226.073318 1459.365234 226.085571 10.712471 227.033264 17.847908 227.121063 34.971134 237.104156 57.626183 239.079193 26.024303 239.118195 241.757034 240.085648 40.366207 253.099411 111.406494 257.129059 167.545822 257.134888 25.380169 265.090179 50.030148 265.097778 533.953613 283.09375 28.101185 283.107788 2790.902588 283.113647 17.842587 284.116364 160.345322 346.142578 68.439766 361.131683 27.64382 375.145325 316.076477 376.145813 26.492092 393.159821 84.721375 403.1745 404.854004 403.183533 27.860945 421.185974 377.154175 422.186371 46.347431 END IONS BEGIN IONS TITLE=CCMSLIB00016269792 PEPMASS=429.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eltanexor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1 INCHI=InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30) INCHIAUX=JFBAVWVBLRIWHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269792 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269792 SCANS=5919 51.024071 104.888985 64.01825 402.243652 66.034058 175.311325 66.041809 61.394386 76.017174 20.422966 78.03511 370.781342 81.044411 172.366974 89.025894 57.585701 91.029327 926.367371 91.042244 57.900009 93.044815 2759.782227 93.053696 46.015968 94.029945 259.665497 103.028267 52.789337 104.037727 75.853073 105.04467 3327.077881 105.054482 14.170008 106.040672 212.948517 107.024559 16.807343 108.034149 72.088707 108.056541 150.582214 118.040192 1877.174194 118.048325 73.797058 119.024155 57.865089 119.046974 84.749626 120.055855 678.916992 120.064728 68.997124 121.039589 5868.100586 131.025726 36.033249 132.056076 20.507839 135.040939 49.816967 145.050385 148.09108 146.031219 60.629986 146.036026 352.099091 147.064789 30.689316 148.050766 2684.942871 157.050491 96.165962 161.058594 47.567604 162.055176 322.047882 187.01651 13.343055 189.062546 21.630699 220.017288 133.170029 262.039215 164.051788 282.044861 147.759598 311.018951 26.823059 366.076752 21.356415 384.065063 41.72781 385.051819 200.511932 385.058319 19.337431 386.083252 178.221268 389.076111 89.705612 392.056824 144.320786 407.087067 45.339092 409.067108 109.246376 409.082886 18889.699219 409.103577 117.677925 409.124023 14.449189 410.080566 18.942652 412.063263 415.38089 429.077423 34.20121 429.090668 2394.023438 430.083435 20.47459 END IONS BEGIN IONS TITLE=CCMSLIB00016269793 PEPMASS=398.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brequinar [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269793 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269793 SCANS=5920 40.587238 12.0 353.847961 92.0 354.100403 108.5746 354.108276 355.425415 367.315887 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269794 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brequinar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269794 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269794 SCANS=5921 43.018848 179.240768 75.02282 72.570457 91.054886 122.128098 95.029236 52.109577 101.038315 212.90361 103.054832 25.084068 107.029732 130.317047 109.044678 66.808197 110.039879 328.337463 121.044693 1337.621582 122.038864 50.11805 128.05014 465.378265 131.029312 35.665554 133.044754 3796.5979 134.040222 3704.429443 138.036819 38.974159 140.050217 1222.690796 148.01918 284.449585 148.055344 2151.811523 148.073776 49.619415 149.041138 288.846832 152.050827 182.712509 158.039825 2637.302002 159.039444 28.644781 160.055191 2736.633301 161.040543 88.307091 163.035843 71.150833 171.060638 356.975281 176.050293 387.923615 178.066315 119.826889 183.060287 69.129631 186.033524 47.598007 199.054855 113.009995 200.057358 44.238804 204.043991 117.882393 235.083557 101.029472 311.109955 32.103806 329.099945 56.133862 330.100372 69.090485 330.108887 237.952347 330.113434 16.132338 332.123016 596.901917 333.133942 83.973274 348.117279 362.070251 348.125244 76.50164 349.113342 17.965326 376.100464 92.435776 376.114868 38988.484375 376.136688 321.351685 376.255493 39.473854 376.279083 27.844683 376.916046 19.694908 377.414062 19.541653 377.502014 23.22555 377.828064 32.482903 377.953217 41.773094 377.998474 32.76532 END IONS BEGIN IONS TITLE=CCMSLIB00016269795 PEPMASS=388.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=158089-95-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O INCHI=InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3 INCHIAUX=HFWZBWTWCKQUCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269795 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269795 SCANS=5922 72.081635 111.0 176.145737 120.0 241.772629 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269796 PEPMASS=366.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=158089-95-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O INCHI=InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3 INCHIAUX=HFWZBWTWCKQUCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269796 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269796 SCANS=5923 20.972281 113.0 21.099062 113.0 21.147427 120.0 22.696602 154.0 24.141302 174.0 25.058126 144.0 29.326771 163.0 32.15617 164.0 33.507805 128.0 33.569656 123.0 34.161919 132.0 37.008102 293.0 39.024239 312.0 39.027576 116.0 41.039253 1127.0 42.010334 132.0 42.034008 303.0 54.372807 141.0 55.054165 192.0 56.049774 1216.42395 57.070091 8095.0 58.065289 30453.0 58.073986 532.0 68.049904 628.781128 69.070824 240.0 70.06562 361.0 71.006912 123.0 80.050461 208.0 81.069527 222.0 82.027748 130.0 82.065956 489.0 84.080261 119.0 86.005867 1172.0 91.054237 125.0 92.049065 129.0 94.030571 138.0 96.080894 166.0 107.047806 188.0 110.989502 126.0 114.038521 306.0 115.056793 214.0 117.068604 316.0 119.095276 338.109161 120.04364 185.0 120.087166 256.0 121.101311 118.0 123.041336 111.0 126.100189 145.0 127.054199 374.0 129.068375 355.0 131.083252 119.0 132.081345 220.0 133.064651 280.0 133.099533 125.0 134.037964 118.0 136.111572 121.0 140.690033 131.0 143.085114 267.0 145.064468 630.0 147.081375 446.0 153.068878 153.0 156.080765 282.0 157.101288 205.0 159.066895 218.0 159.081039 179.0 159.114716 141.0 160.075668 656.0 161.076569 231.0 163.110397 176.0 165.037247 292.0 168.081512 122.0 170.09726 190.0 170.105453 137.0 171.077805 117.0 171.118881 160.0 173.089844 197.0 175.093826 234.0 185.096985 118.0 188.106201 1134.253906 188.117783 307.732788 190.12587 598.0 193.032318 177.0 195.047989 125.0 196.091293 125.0 196.111084 166.0 201.144547 128.0 202.122925 280.0 203.144974 633.0 215.125305 112.0 216.137695 457.0 217.124863 120.0 218.153717 519.0 219.175003 1823.0 226.121597 125.0 226.133408 115.0 227.161957 239.0 228.138046 521.0 230.137726 130.0 236.076279 225.0 241.147858 154.0 243.159897 304.0 244.171066 1316.924072 245.176346 1805.0 246.156403 129.0 249.092911 360.0 254.084641 1195.0 258.187927 368.329254 259.414978 125.0 272.197205 333.0 272.205719 787.0 273.209076 4942.952148 274.128235 355.075928 275.220795 271.971436 284.201019 1139.075073 284.228302 179.0 286.216217 358.0 288.155334 112.0 290.170959 157.0 292.133453 213.0 297.402405 146.0 298.847809 120.0 299.225037 3164.484375 300.216888 191.0 300.235718 659.661011 302.246002 1957.683838 302.259369 264.929413 305.156525 170.0 307.173492 213.0 348.190552 672.39679 348.203796 1034.603149 366.212311 713.418457 END IONS BEGIN IONS TITLE=CCMSLIB00016269797 PEPMASS=525.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MN7RR3VQL7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1cnc(Cc2nc3c(ccc(N(C)S(=O)(=O)c4cccs4)c3)n2CC2CCCCC2)cc1 INCHI=InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3 INCHIAUX=YIEVWZCZMDYKQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269797 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269797 SCANS=5926 55.053898 1135.782227 69.070122 131.589493 97.102211 371.056793 108.044243 832.770813 119.057411 101.653503 136.074707 449.939941 146.071396 269.887512 160.086563 79.241989 242.167099 152.921234 253.106232 251.903152 253.119843 192.672134 281.139435 2224.79834 349.202881 199.788513 349.215118 1040.158569 350.211548 53.847847 377.151947 50.813927 377.233734 20946.4375 377.260101 103.832222 377.514618 52.699455 378.223907 138.352341 378.241302 30290.5 378.466309 20.98963 378.585297 34.716797 379.100464 18.390564 379.20874 13.453837 379.33316 30.101707 379.660248 14.825233 379.690155 18.390564 379.791016 20.946133 379.949371 12.083864 429.105713 1472.50415 525.177979 191.762619 525.198669 16724.660156 525.226318 92.298706 525.3927 34.001038 526.224548 189.20578 526.864868 11.526934 527.159302 42.477608 END IONS BEGIN IONS TITLE=CCMSLIB00016269798 PEPMASS=455.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bencianol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc(O)c2CC(O)C(c3cc4c(cc3)OC(c3ccccc3)(c3ccccc3)O4)Oc2c1 INCHI=InChI=1S/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2 INCHIAUX=NGJOOUAZHCZCOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269798 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269798 SCANS=5927 51.022331 131.075745 55.018036 764.698914 65.039635 156.10936 68.996712 242.076385 77.038124 1253.838257 83.049438 113.312767 91.054558 505.14093 93.034607 293.151489 95.048431 190.687866 97.028244 243.976807 99.042679 220.848511 105.033112 3723.098633 105.070091 122.6017 107.049873 576.705322 111.043747 334.142975 115.054115 155.379364 119.048737 566.121033 125.024323 136.706177 133.063782 281.848511 135.045227 131.28894 139.038803 8301.642578 143.047073 109.962128 147.043915 1579.504028 151.040985 107.530853 157.064499 139.065964 161.056122 177.999359 163.039978 241.234344 167.086472 317.0849 178.079117 123.085533 181.051147 113.55468 183.0811 315.923248 185.058578 220.976807 189.054657 146.360428 239.068542 111.948082 271.116028 99.293831 287.1073 2082.022461 317.109436 213.643707 317.118134 941.904053 371.13028 221.678085 377.096832 134.09671 413.138824 108.721039 END IONS BEGIN IONS TITLE=CCMSLIB00016269799 PEPMASS=372.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sulverapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)c1cc(C(=O)NCC2CCCN2C)c(OC)c(OC)c1 INCHI=InChI=1S/C16H25N3O5S/c1-17-25(21,22)12-8-13(15(24-4)14(9-12)23-3)16(20)18-10-11-6-5-7-19(11)2/h8-9,11,17H,5-7,10H2,1-4H3,(H,18,20) INCHIAUX=SODOSTUXGWHQII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269799 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269799 SCANS=5928 42.033878 678.765686 42.043213 114.665276 44.049255 1593.141968 65.037979 278.621674 67.054451 373.79541 70.065239 7988.719238 77.03817 924.346741 82.065384 627.360229 84.080917 6052.586426 90.044479 94.426117 92.025612 727.016663 94.066353 275.008301 96.080605 1339.64209 98.096268 28406.603516 98.106644 308.465179 106.040527 303.473663 107.011566 192.552078 108.0457 117.304337 108.055351 380.617004 109.065033 930.990234 116.108047 213.87381 118.039703 99.082581 120.020424 1588.354614 121.051384 116.991417 122.035851 1020.330872 122.060356 402.673859 135.043594 340.330322 137.058914 489.373444 138.031509 71.543495 151.062637 185.317322 164.048798 264.238922 184.991806 102.491302 215.025146 1161.54248 229.016693 108.169563 258.043671 19372.908203 258.174652 11.0 275.069977 147.665283 370.145264 204.465088 372.159302 7173.055664 374.148438 82.669685 END IONS BEGIN IONS TITLE=CCMSLIB00016269800 PEPMASS=439.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Inogatran [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O INCHI=InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25) INCHIAUX=CDPROXZBMHOBTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269800 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269800 SCANS=5929 42.034424 71.031143 55.054188 314.014099 56.049793 623.591248 58.064873 213.735992 74.059967 164.867386 82.064774 50.324425 83.058975 165.238113 83.085411 827.244385 84.08065 10072.62207 85.076698 92.879211 86.060181 2531.078369 88.005035 15.748093 88.039391 818.313354 88.047585 36.9133 97.101273 154.917862 98.071053 163.411621 100.08699 2269.358887 100.093277 63.511822 102.055214 895.383301 110.074104 59.174709 112.075623 7224.352051 113.106903 81.072685 117.113571 1306.994995 123.092064 83.534225 127.09761 277.704895 138.126083 196.178787 140.070221 1809.720581 140.144516 53.120907 153.10202 103.22216 168.149704 198.10321 169.132767 773.482178 184.133194 1243.105347 184.144379 66.879112 186.160812 166.449341 194.125504 95.847519 211.154861 2708.914795 211.17189 21.886177 226.166718 126.67984 228.18219 8285.412109 228.196701 95.316467 230.713135 10.416225 238.167191 37.464489 256.180328 106.642097 294.227661 189.303879 324.200745 53.811451 363.286377 58.73885 381.304718 82.930305 421.29599 40.367691 439.302429 1999.303589 END IONS BEGIN IONS TITLE=CCMSLIB00016269801 PEPMASS=374.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Transcainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1 INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27) INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269801 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269801 SCANS=5930 39.022789 76.006271 41.039127 108.921043 42.034374 146.690887 43.017849 291.959686 43.054054 130.425049 44.049549 132.524612 46.066227 100.165787 51.023457 75.041153 53.038883 1363.053955 55.054432 874.498779 56.049675 406.719604 65.039536 60.419716 66.045395 51.406433 67.056519 55.001148 69.033691 139.817139 69.039513 48.033043 70.06456 100.262543 71.048386 69.835052 77.0383 121.979958 79.0541 499.339783 81.033424 448.420624 81.069885 3207.11792 81.077042 54.606068 82.065109 376.853973 83.049133 2029.355835 91.054375 178.619553 92.047058 30.145573 98.061905 172.526398 98.088791 29.954502 98.096619 5636.069824 98.106331 53.844059 103.053314 27.961161 105.069801 2938.969727 105.084938 31.583511 107.08606 38.138962 110.060226 1053.499146 110.096451 2369.039795 112.112198 62.485699 115.054291 178.130508 115.059418 23.864372 116.049698 25.01565 117.058311 117.426338 117.071877 58.299797 118.064827 408.752625 119.083443 81.802872 120.020241 43.434093 120.0811 1713.385986 122.097046 66.593811 123.080338 184.032852 126.090454 31.599037 128.061996 50.845287 128.107132 4247.529297 129.069305 426.309845 130.063446 121.768349 131.073105 667.664246 131.085175 64.730522 132.080658 1679.044922 132.088791 57.965393 133.07634 130.761322 133.088196 93.681717 133.101288 71.522453 134.096191 1426.989136 134.113983 24.292843 135.093079 52.631577 140.10701 322.821472 141.109222 32.61631 142.065033 2631.270996 142.076279 74.092834 143.083023 50.70982 144.079803 467.528717 144.094055 55.954964 145.089417 359.441345 146.060272 4976.897949 146.096222 5785.677734 146.106873 86.737213 147.094269 44.871281 148.069 63.146648 148.075562 1400.743164 148.112381 1534.878296 154.068039 88.802788 154.123413 444.827667 154.130722 75.046211 156.080963 1342.252808 157.089722 75.380859 157.099472 77.318947 158.059769 103.908066 158.097107 264.580811 159.067444 313.138428 159.104904 532.949341 159.11795 157.598541 160.075592 8243.728516 161.117508 25.385942 169.089142 23.191986 172.073105 91.15905 172.080048 42.516777 172.113358 93.834305 173.082428 121.271729 174.078003 31.404491 174.091644 2490.619141 174.104279 58.903301 174.127182 592.481506 178.122986 187.599579 180.138 427.94342 182.154495 58.974052 184.112961 114.400581 186.091339 1137.740601 201.775635 47.664005 202.017212 46.068844 202.059082 46.432861 202.099121 33.691322 202.122833 69643.882812 202.139526 1378.070068 202.23468 25.950094 202.330734 46.974934 202.535019 76.516365 202.543915 88.036385 202.615814 55.464573 203.114136 101.416977 203.244064 58.56464 204.122284 85.873985 213.136917 59.054684 225.195908 2628.141602 225.205643 100.934608 226.205856 113.253639 231.149612 100.531723 232.149521 43.38641 299.213257 75.562454 311.213531 153.105667 327.207611 77.446785 329.222748 5351.565918 330.219086 89.565102 374.281219 763.02533 END IONS BEGIN IONS TITLE=CCMSLIB00016269802 PEPMASS=294.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quifenadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2 INCHI=InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2 INCHIAUX=PZMAHNDJABQWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269802 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269802 SCANS=5931 39.02282 104.950485 39.028667 33.205585 41.039227 56.554207 42.034184 493.206726 42.041737 14.213972 44.020065 84.423378 44.049835 606.185974 51.02306 53.083126 53.038086 21.585739 54.035225 49.755821 54.047203 163.553696 55.054356 1075.312866 56.049652 4922.0 57.070145 86.244217 65.039429 118.888275 66.042847 50.599258 67.041893 371.233032 67.054146 395.877319 68.049606 7759.447754 68.062164 242.71904 68.155479 22.100304 69.057404 7976.684082 69.065948 70.762047 70.065163 1625.349243 70.072701 25.968489 77.038498 2187.066162 77.047363 35.496048 79.053024 18.180803 80.049286 524.485535 80.059319 63.767754 82.053391 41.655685 82.065002 18075.945312 82.077248 267.097809 82.124107 10.106211 82.588104 25.341368 82.700989 26.815075 83.061119 87.390213 83.072899 5239.873535 83.896484 13.035859 84.080574 1731.225098 91.053833 633.429626 93.06942 20.548265 96.080566 2102.532471 96.092621 39.109116 96.979195 17.449104 105.024818 18.215265 105.033531 6316.453125 105.046165 182.031509 105.069817 66.519958 106.06163 30.938723 110.096855 993.781067 111.104156 4066.279785 111.111221 25.972889 112.11216 800.352051 115.053596 58.40337 129.067062 53.220154 152.060974 110.565102 155.085373 48.359737 158.095703 87.074173 165.069626 171.151825 167.085266 1924.284424 168.092316 40.431953 172.11084 45.49712 181.098373 157.62471 183.080383 1563.421509 184.076599 38.40517 193.102661 37.070457 205.10408 45.085083 264.173309 667.667053 276.17569 242.005951 294.105591 12.197453 294.170319 69.207336 294.184784 29493.599609 294.206573 163.727432 294.396393 37.660217 295.177673 192.83371 295.201965 23.402437 295.534058 21.566269 295.931885 17.399323 END IONS BEGIN IONS TITLE=CCMSLIB00016269803 PEPMASS=535.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CFI-400945 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)NC(=O)C21CC1c1cc2c(cc1)c(C=Cc1ccc(CN3CC(C)OC(C)C3)cc1)n[nH]2 INCHI=InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36) INCHIAUX=DADASRPKWOGKCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269803 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269803 SCANS=5932 115.053619 52.061726 133.064194 45.372383 145.065323 64.653862 146.058624 110.380753 160.080414 61.622025 162.057404 78.814224 174.056229 79.162727 188.06636 67.647408 188.072815 58.94561 217.104248 34.384834 231.094299 60.065968 232.098587 142.797607 245.106155 114.323883 259.124573 166.748734 260.112671 42.515358 360.149963 52.048553 377.149139 31.430689 377.156708 51.4757 388.146759 29.578505 392.16333 24.00267 392.176819 849.26355 402.159149 50.048084 403.171509 77.603493 404.140503 38.195045 405.147095 137.464722 419.162598 36.138817 420.092377 20.318684 420.171112 4712.715332 420.195068 23.375463 END IONS BEGIN IONS TITLE=CCMSLIB00016269804 PEPMASS=381.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=188048-45-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC INCHI=InChI=1S/C18H24N2O5S/c1-11(21)7-5-4-6-8-15-19-13(10-26-15)16-17(25-3)14(24-2)9-12(20-16)18(22)23/h9-11,21H,4-8H2,1-3H3,(H,22,23) INCHIAUX=RGHLFUKUTGFTCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269804 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269804 SCANS=5933 69.070328 38.653946 77.038857 93.566376 79.054291 28.467211 81.069786 173.792038 82.03199 72.512123 93.056267 56.826729 95.049202 63.851547 96.003181 97.125763 97.100883 33.270676 122.004944 81.0271 123.013412 349.34668 134.006577 269.477478 136.020996 137.776642 148.03949 40.374268 151.007401 192.612854 163.061829 45.545872 165.048035 62.598698 166.028091 38.807743 176.003723 42.514999 176.038498 52.191597 179.003006 109.175415 181.022903 60.191174 194.026855 19.28894 196.044571 78.071487 204.036224 80.364937 207.023148 44.741856 220.032242 86.209747 222.04454 277.151825 226.017532 42.647888 233.037155 118.474876 236.061737 799.194946 249.066696 90.814987 259.089874 163.138657 261.066833 11.678369 261.071716 39.540813 262.040039 51.264042 264.055847 112.258484 271.143372 44.667149 274.077148 106.794945 280.051392 75.469055 287.081909 15.946094 289.098633 71.198212 300.088196 41.10881 301.102783 116.932053 302.107086 147.89975 304.127197 141.692123 317.130951 1826.5448 317.143066 62.726826 319.148071 1087.201172 319.15744 19.058084 321.141083 63.564484 330.102936 145.631393 335.140106 88.279388 337.159515 31.779814 345.12619 3486.121338 345.155365 78.684082 346.133942 141.57254 363.137329 2594.819824 381.146912 354.407257 381.153412 92.337425 381.160034 19.435652 END IONS BEGIN IONS TITLE=CCMSLIB00016269805 PEPMASS=292.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indatraline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CC(c2cc(Cl)c(Cl)cc2)c2ccccc21 INCHI=InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3 INCHIAUX=SVFXPTLYMIXFRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269805 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269805 SCANS=5934 91.054138 1928.611572 115.053947 6531.945801 122.999252 190.270508 148.007675 143.225555 158.97644 1017.277222 165.069031 454.605957 182.976379 1650.9021 189.067322 301.708832 189.073273 147.433197 191.085449 5536.560059 225.045547 1185.002075 226.05423 10016.135742 226.864014 14.447538 259.006989 188.617401 261.023224 4342.663086 END IONS BEGIN IONS TITLE=CCMSLIB00016269806 PEPMASS=399.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Camostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1 INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23) INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269806 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269806 SCANS=5935 43.029148 311.947052 44.049351 344.748352 46.065609 2353.461182 58.065369 3374.290527 65.037849 223.900085 86.060379 6219.118164 89.037842 141.633362 90.034378 239.046402 92.049828 3160.341309 92.059418 179.177628 104.07048 25424.998047 117.045052 242.849976 118.052254 1662.275146 120.022202 42.230572 120.04435 49048.152344 120.802216 25.293198 120.850403 30.497295 134.038971 104.444916 135.07901 4206.003418 135.093048 165.376312 145.039536 9273.751953 145.052048 343.467163 162.066132 28698.007812 296.10321 22505.654297 296.88913 15.570738 354.109955 346.90976 399.167084 1716.554321 END IONS BEGIN IONS TITLE=CCMSLIB00016269807 PEPMASS=457.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=capeserod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2 INCHI=InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2 INCHIAUX=MDBNTXARNGRHEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269807 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269807 SCANS=5936 39.023197 117.549057 41.038017 202.598892 42.033566 146.057571 43.054222 87.093544 44.048889 86.006744 55.053673 140.46788 56.051765 195.100128 58.065479 151.573212 68.050171 279.335876 70.065102 3079.825928 71.06012 662.176025 77.038651 615.182312 79.054443 1883.24353 82.064964 809.421082 83.060303 6462.446289 83.07431 130.283157 84.05764 37.518356 84.080917 494.027191 91.054482 745.858276 94.064659 296.848663 95.051079 43.073078 95.072182 226.48175 97.076515 76.328346 97.08033 143.09729 98.084122 64.357758 103.05365 1438.981201 104.822052 39.359783 105.037331 70.793716 105.056992 79.841171 105.069992 80435.65625 105.08213 1564.348022 105.297997 29.945562 105.627602 34.546925 105.690498 12.254893 105.738792 13.566586 105.785782 10.086572 105.795097 18.027822 106.03492 14.456365 106.045517 25.002073 106.126091 14.02126 111.090546 252.92189 112.099083 162.617569 115.054825 212.281799 117.069984 458.553162 118.064438 115.756866 119.082542 61.98201 128.062317 149.423843 129.071228 278.04599 130.063812 11.076998 131.084915 349.775299 132.080963 667.210266 134.096512 2233.303467 143.0849 124.984634 144.080032 165.547607 145.084351 97.650352 146.096588 348.157074 148.112396 233.524887 158.096344 508.462097 160.111542 1817.115356 161.959595 65.001701 162.057022 35.775066 172.029831 67.191689 172.113754 35.633194 173.106277 120.108284 175.123047 22849.796875 175.138748 244.341629 176.140625 11.965137 176.408035 17.186661 184.057892 15.632041 186.029678 58.659389 186.127625 30016.652344 186.139557 34.168861 186.1465 208.506546 186.339523 12.990445 186.715652 16.406973 186.943954 24.135056 187.026718 11.141941 187.377502 15.899941 187.423706 21.73752 188.143051 2271.049072 200.024033 68.896309 201.138367 555.203369 203.15416 5907.239258 211.025513 68.411461 212.033783 329.254761 213.043259 42.138184 214.03067 26.474754 225.042221 65.201561 228.052734 854.53772 266.068878 185.190582 268.062317 81.659706 280.084473 678.126892 292.082397 97.89946 415.170685 53.920303 457.164032 1261.327759 459.159149 126.670715 END IONS BEGIN IONS TITLE=CCMSLIB00016269808 PEPMASS=413.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=122024-96-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1C(=O)N(CCN(C)C)c2c(cc(C)cc2)SC1c1ccc(C)cc1 INCHI=InChI=1S/C23H28N2O3S/c1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22/h6-11,14,21-22H,12-13H2,1-5H3 INCHIAUX=FVGKAJGOHWOXLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269808 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269808 SCANS=5937 44.052345 120.054688 44.979618 885.709412 57.056515 52.292252 58.065144 1054.043701 70.065018 500.682953 72.081093 5614.356934 72.08931 169.433853 77.039032 164.972397 79.054512 385.637756 91.053955 440.461365 91.066322 69.173256 93.07 1764.730225 105.069847 1046.102295 105.080276 22.754307 108.080513 33.915848 115.052551 52.009151 116.062775 49.698128 117.05793 491.765106 117.069229 223.031387 121.064789 4888.454102 122.99852 63.788353 123.026215 9714.671875 123.037567 153.412186 125.021721 155.563538 130.064667 109.29557 131.07283 729.950317 131.08493 300.232849 132.081146 1706.956909 133.064209 120.815392 142.066544 137.360291 144.079926 273.0802 147.079727 96.630035 149.028885 576.852905 160.076187 249.825806 162.036484 481.128662 163.992462 48.063324 164.016647 55.034325 164.052979 22528.052734 164.06456 61.590111 164.069824 120.175964 164.079742 80.811935 164.772644 29.606548 164.911285 18.148041 165.021225 49.951759 165.06778 84.794289 165.076584 22.313034 165.296341 19.419184 166.049393 403.298431 166.068024 286.722839 172.075165 98.888245 175.021179 170.182266 176.050415 138.111755 177.024033 141.993515 177.057831 239.990204 178.033997 168.313644 188.051788 163.829071 189.055023 160.701065 190.032272 162.367722 192.019058 33.793491 192.029068 70.135803 192.047653 47804.144531 192.06366 222.221832 192.08223 16.62406 192.451492 17.641899 193.328827 43.754868 193.606781 31.10573 194.043884 1321.217285 205.055344 5501.739746 207.05304 55.104282 234.055527 56.199409 248.073929 956.015686 254.101624 78.656052 308.096985 127.467239 308.11087 10570.539062 308.13028 61.892307 310.104492 95.272263 310.111237 194.524445 326.12149 1253.137451 353.168945 318.573944 368.131592 4331.295898 368.148895 104.148651 371.178009 86.031898 413.191132 516.248474 END IONS BEGIN IONS TITLE=CCMSLIB00016269809 PEPMASS=433.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rivenprost [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1cccc(CC(O)C=CC2C(O)CC(=O)C2CCSCCCC(=O)OC)c1 INCHI=InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3 INCHIAUX=FBQUXLIJKPWCAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269809 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269809 SCANS=5938 39.023476 123.861137 45.033787 1006.334595 55.0177 283.251709 59.013218 259.082916 59.049217 4744.830566 65.08918 38.019287 67.054405 623.410767 68.997192 346.698334 69.03257 331.874634 71.048424 255.922852 77.037918 481.858246 79.053696 1098.82605 81.06955 377.691406 83.049065 222.533264 91.054039 1346.054932 93.068962 203.42334 95.049049 699.840881 97.066803 117.129219 101.059769 7593.338867 103.053635 636.523621 104.983452 78.229507 105.032837 95.686592 105.069855 10944.638672 107.049599 186.782059 111.04335 258.27774 115.054008 588.558472 117.036278 293.799438 117.069046 1411.561401 119.085464 352.268097 121.063507 542.433899 123.043655 440.933472 125.061661 217.232407 128.061523 873.893921 129.069809 1837.970337 131.048035 255.659576 131.086517 560.117126 133.064682 298.14563 135.080826 424.419495 137.058914 156.911285 141.069931 819.090637 143.084793 1861.270874 145.064575 506.657867 145.100876 281.992279 147.080551 147.73674 149.05957 263.893921 153.069702 949.775879 155.086258 1850.919678 157.063293 231.426208 165.069824 570.263245 167.085098 379.440704 169.099701 183.675034 175.075928 172.533264 178.079666 418.179138 179.08461 745.698425 180.09491 189.135956 183.079117 221.453613 183.084412 306.62738 185.096466 83.119576 191.085342 277.71936 193.10054 1002.530151 195.117523 713.86499 197.132156 281.638367 203.086349 413.86499 205.100174 718.188049 208.091125 120.512054 216.090408 148.489868 219.117188 124.41851 221.098373 411.457428 221.132156 769.022156 223.111465 353.731903 225.124954 214.47348 226.153961 15.621986 231.119736 232.117661 234.099731 139.331146 239.142975 87.552551 249.127289 995.335205 251.143036 855.948914 267.138855 1040.630615 281.152496 1367.995728 END IONS BEGIN IONS TITLE=CCMSLIB00016269810 PEPMASS=308.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tolnaftate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1 INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3 INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269810 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269810 SCANS=5940 44.979698 1484.671509 65.038422 4113.429688 65.046799 80.574684 79.0541 2234.446289 91.054367 36829.089844 93.079453 31.72686 104.048859 339.679413 111.025963 114.114098 120.080772 28486.140625 123.026062 6895.956543 133.052216 861.777405 148.075867 11781.635742 149.029648 4045.859131 164.052536 11527.676758 165.02449 643.110352 END IONS BEGIN IONS TITLE=CCMSLIB00016269811 PEPMASS=580.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CEP-37440 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36) INCHIAUX=BCSHRERPHLTPEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269811 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269811 SCANS=5941 131.122223 41.890266 157.063553 55.601135 353.139526 569.866394 384.152191 176.168884 384.164062 24.367477 404.103363 35.633282 406.103119 52.832222 418.143463 29.408237 419.094666 29.080381 419.127472 6162.246094 419.152283 14.339602 450.169495 3337.35376 450.196045 56.553997 451.883759 11.345446 452.147003 44.10743 453.169098 127.470848 580.275879 78.598961 581.28894 51.823029 END IONS BEGIN IONS TITLE=CCMSLIB00016269813 PEPMASS=267.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Maybridge4_000668 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNC(=O)N1CC(Oc2ccc(Cl)cc2)C1 INCHI=InChI=1S/C13H15ClN2O2/c1-2-7-15-13(17)16-8-12(9-16)18-11-5-3-10(14)4-6-11/h2-6,12H,1,7-9H2,(H,15,17) INCHIAUX=PCAWDBXDEJVICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269813 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269813 SCANS=5943 39.02298 119.308624 41.039406 270.289154 42.034813 74.246872 44.049721 36.748005 50.01606 85.694847 51.023457 480.682526 54.034035 954.466919 56.013386 936.9104 56.04977 1677.439819 56.523689 64.363029 75.02314 446.719666 77.038734 6375.972656 77.043549 104.090172 78.046463 504.852875 82.028946 570.111328 82.03389 89.291145 89.043106 15.672589 91.05368 184.877457 95.048103 353.273376 98.99884 452.465088 100.998779 43.131157 101.037735 55.945312 103.054329 2463.952637 106.042328 188.791809 110.999992 612.439636 112.997978 110.656174 113.01532 2152.342773 113.023079 70.240494 113.071022 18.370159 115.010727 114.752357 129.009903 132.141937 131.049316 825.571594 132.056717 919.894409 137.015015 62.218422 139.005432 288.223907 139.031158 744.836426 141.010071 7211.01709 143.007996 416.586273 165.010483 128.126587 167.025223 84.4673 267.092926 32.554218 END IONS BEGIN IONS TITLE=CCMSLIB00016269814 PEPMASS=323.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clostebol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12 INCHI=InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3 INCHIAUX=KCZCIYZKSLLNNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269814 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269814 SCANS=5944 67.054764 613.16864 77.038055 779.889587 79.054596 753.802917 81.069954 445.850128 91.053795 363.223541 95.08432 341.541138 103.029419 195.918594 105.069023 338.296326 107.086456 511.287994 117.009537 99.210297 119.086258 460.730164 121.063469 114.600685 121.100883 193.79834 131.026276 1493.523438 143.025391 3709.750732 145.022568 374.867401 145.101212 306.111908 147.119278 110.660812 157.041321 699.749023 169.102814 101.055809 287.157013 163.437866 END IONS BEGIN IONS TITLE=CCMSLIB00016269815 PEPMASS=393.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1152782-19-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1 INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27) INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269815 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269815 SCANS=5945 47.029099 115.493851 56.014534 95.663689 61.044304 120.725136 67.054611 279.328491 90.035889 109.903908 92.049797 3597.958008 92.05809 274.935181 92.066467 133.436874 109.053871 85.0 116.061584 301.662292 120.044304 11404.132812 120.057953 45.414528 127.05291 131.309494 129.069366 1880.182861 133.044449 818.985413 144.092667 666.021179 146.024826 1024.795044 147.059662 1042.421143 151.036819 260.720673 152.063446 78.62458 153.05101 810.494995 153.070221 1340.339722 159.041412 5851.990723 159.061264 105.0 163.051025 275.747467 165.051041 2563.432373 167.067017 72.62011 171.042358 1599.30188 171.060333 52.362015 173.056961 486.871948 173.076416 2994.275635 178.059204 328.11731 185.057175 5461.395508 191.067184 169.471512 193.081955 1479.750122 198.06546 159.588837 199.072433 593.458557 200.032486 75.178772 208.093262 185.75531 213.050629 442.878082 213.088486 8589.410156 213.107544 50.205585 216.081314 408.075806 216.088882 143.330887 228.101135 226.23912 230.115784 398.541901 236.087265 543.200867 256.094513 3582.249756 375.132874 126.258095 END IONS BEGIN IONS TITLE=CCMSLIB00016269816 PEPMASS=487.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=203640-27-1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 INCHI=InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28) INCHIAUX=YWCLDDLVLSQGSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269816 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269816 SCANS=5946 97.064102 40.0 121.099632 73.0 384.264465 80.0 435.749268 11.0 587.444153 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269817 PEPMASS=465.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=203640-27-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1 INCHI=InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28) INCHIAUX=YWCLDDLVLSQGSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269817 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269817 SCANS=5947 118.064598 2703.271729 131.069382 1586.999023 132.080276 4294.925293 142.064865 1851.706421 143.078659 171.39003 153.069794 7681.404297 157.076263 4847.678711 184.0345 170.496979 188.070541 2814.264404 198.046341 1655.526611 203.083984 600.141174 213.037109 3378.373535 END IONS BEGIN IONS TITLE=CCMSLIB00016269818 PEPMASS=356.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PIPERONYL BUTOXIDE [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2 INCHI=InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 INCHIAUX=FIPWRIJSWJWJAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269818 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269818 SCANS=5948 39.158226 36.0 55.017967 208.0 69.034325 130.0 77.036438 105.0 77.040573 182.0 79.054092 333.0 81.069023 92.0 89.042236 75.0 89.892029 107.0 90.929924 159.0 91.054695 3666.0 91.067093 208.0 91.554016 63.0 93.069946 289.0 93.075096 96.0 103.054657 506.0 103.062576 198.0 105.033905 99.0 105.069832 242.0 107.049194 417.0 107.141716 23.0 109.063713 97.0 111.092163 27.0 115.055161 178.0 117.069466 1131.0 118.849495 92.0 119.048195 76.0 119.085617 10126.0 119.095604 200.117386 119.403183 15.0 119.738083 29.0 119.88765 31.0 121.028786 93.0 121.063339 150.0 121.606575 25.0 121.741707 50.0 121.788498 20.0 128.063751 109.0 129.068619 735.0 131.056335 84.0 131.085098 100.0 135.043625 187.0 136.050644 478.0 145.105789 128.0 147.080902 2676.802734 147.091019 226.0 147.104843 81.0 147.396439 25.0 149.050446 26.0 149.059479 5759.0 149.067703 34.0 149.073456 26.0 149.797272 12.0 150.9104 23.0 162.067474 254.0 177.07251 91.0 177.091003 7153.826172 177.103867 100.0 177.208389 53.0 177.626785 23.0 178.305649 11.0 178.324524 29.0 1202.917847 44.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269819 PEPMASS=531.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Radotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5nccnc5)n4)c(C)cc3)c2)cn1 INCHI=InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37) INCHIAUX=DUPWHXBITIZIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269819 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269819 SCANS=5950 133.063507 63.005749 262.110321 375.810089 290.103424 1935.765869 290.11615 118.662224 291.097656 90.598297 308.113159 43.805386 531.16864 120.548866 531.185974 1021.501892 532.181519 13.278594 END IONS BEGIN IONS TITLE=CCMSLIB00016269820 PEPMASS=295.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=alosetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19) INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269820 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269820 SCANS=5952 37.871834 82.404778 39.023567 437.490936 41.039097 607.158508 42.034458 2732.366455 54.034012 5528.649414 68.049606 1377.126099 91.054337 492.651337 94.826363 77.072281 94.961891 70.363251 95.060562 81075.984375 95.07309 1421.415894 95.343475 131.930115 95.600288 15.353592 95.681732 40.130184 95.883957 11.38646 96.057823 518.192078 96.129211 30.663612 96.14769 31.757603 96.368538 15.695129 96.419983 19.939995 103.054413 79.995125 105.071976 236.405746 115.05378 1064.777222 117.057068 768.426514 117.069893 1034.504761 128.060913 65.855011 129.054855 108.895271 129.068985 535.838135 131.072983 2980.414551 131.083572 199.381195 141.057892 68.041786 141.069824 156.541412 142.064682 330.421265 143.062485 58.852757 143.072571 8035.474609 143.090546 66.696312 146.096344 10697.871094 146.107605 145.116714 155.074966 40.069321 156.08017 1126.614014 157.051376 81.541443 157.08432 41.85603 158.083771 770.491333 158.096191 21695.226562 158.110046 125.526985 158.668655 35.004292 159.397751 14.940342 168.079041 410.102264 169.073227 81.760689 172.075455 3595.499268 172.085968 113.764183 172.10054 1031.077148 173.10704 6448.244629 183.091751 1081.652588 184.075043 602.671021 185.108322 358.400116 201.067307 113.349556 201.077133 44.283798 201.102524 58273.175781 201.118988 695.237915 201.521927 57.511539 201.828705 22.492449 202.420441 18.673691 202.439606 40.543434 202.488663 21.277443 202.573837 25.764942 202.641373 19.137526 203.092285 47.687496 203.11116 43.551178 203.541565 43.908035 204.263428 12.717774 213.102524 2128.037842 END IONS BEGIN IONS TITLE=CCMSLIB00016269821 PEPMASS=423.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=losartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269821 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269821 SCANS=5953 80.04982 123.49012 83.085762 127.34713 129.020126 68.387589 142.029831 85.081841 153.069946 488.245972 156.079102 67.877701 165.070709 117.673103 171.06839 513.466187 178.076294 266.658569 180.080643 867.722473 190.062881 60.231255 191.071915 242.915848 192.080551 1058.841064 206.082703 80.041382 207.091385 3237.946045 END IONS BEGIN IONS TITLE=CCMSLIB00016269822 PEPMASS=405.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=losartan [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269822 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269822 SCANS=5954 69.032997 108.0 81.069016 149.0 93.07058 124.0 95.047691 128.0 97.830055 22.0 139.109375 117.0 741.499573 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269823 PEPMASS=428.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161486 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1 INCHI=InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32) INCHIAUX=CMNGXYDMBZROEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269823 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269823 SCANS=5955 91.053986 550.48053 103.053909 58.689968 105.034348 400.577271 105.070404 159.65416 115.055199 232.800873 128.062134 82.164154 129.069962 352.492188 148.086548 160.251328 152.063934 43.330181 154.077744 57.669258 161.094269 731.78894 165.069763 7851.515137 165.086029 173.165237 167.085892 158.287506 176.118317 23408.074219 176.133804 195.134766 176.507233 11.024292 177.090134 64.728798 177.112198 141.546005 177.563843 20.231533 178.077545 1207.519287 179.085556 14160.413086 179.102554 47.612976 179.10997 62.013737 179.977798 52.818974 180.093185 33429.652344 180.106628 95.859184 181.085724 43.35141 181.119217 16.839157 181.5672 22.757303 192.093552 1187.627075 197.096481 178.263214 207.116837 9011.694336 253.122543 6512.005859 428.234955 821.239502 END IONS BEGIN IONS TITLE=CCMSLIB00016269824 PEPMASS=460.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AM-461 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Oc2c(CSC(C)(C)C)cc(NC(=O)C(C)(C)C)cc2)cc(CC(=O)O)cc1 INCHI=InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28) INCHIAUX=SDHFXINHZHARIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269824 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269824 SCANS=5956 41.038799 478.297272 57.050819 103.074318 57.070168 19662.648438 57.078255 246.651276 67.055473 93.30954 85.065361 90.482155 94.065872 264.437103 107.04966 159.46402 120.043617 101.755997 122.060265 2214.897461 122.068581 115.34816 170.060959 128.26506 204.138596 209.211075 209.085724 80.648911 222.090515 95.101227 240.101715 4019.381348 268.096619 123.800476 286.110016 248.431824 294.145081 129.595093 324.159912 6423.008789 324.292725 10.586308 339.148315 90.791687 352.160553 53.889992 371.167664 107.670296 END IONS BEGIN IONS TITLE=CCMSLIB00016269825 PEPMASS=280.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MDL 19301 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCc1ccc(N=C2SCCS2)cc1 INCHI=InChI=1S/C15H21NS2/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-15-17-11-12-18-15/h7-10H,2-6,11-12H2,1H3 INCHIAUX=UCYMEYOKZOKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269825 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269825 SCANS=5957 41.038586 538.680847 53.038818 76.289894 55.053993 1061.536499 61.010666 9102.229492 65.038277 1580.894653 67.053688 101.355629 77.03846 967.990784 78.046249 5918.960449 81.069397 195.784058 90.046455 837.307251 91.054298 20841.080078 91.062744 125.19326 92.04863 507.424957 102.966736 280.63385 105.057533 12832.686523 105.069672 1011.048157 109.011093 3920.459717 115.054276 147.098602 116.04937 117.223007 117.055893 441.63385 117.069733 491.417908 118.06501 539.252441 119.994095 84.363846 121.010536 1115.833496 123.015694 245.227219 123.026199 3607.628174 130.064087 99.372063 130.998154 182.767624 135.014832 508.178467 136.022003 1398.661499 137.041977 295.264099 140.979523 104.429581 148.021301 11005.771484 166.985992 208.031708 167.994675 853.632751 179.992752 680.455505 181.001205 8551.244141 189.141907 173.767624 190.066132 77.181923 195.017578 1109.854004 209.032776 7749.182129 220.115936 11381.647461 220.135239 51.752342 222.04213 701.168213 222.110611 119.421364 279.789185 31.132622 279.933716 79.776993 280.119202 66587.117188 280.139374 728.65387 280.614746 31.396713 281.726105 24.429581 281.889557 21.421364 283.170471 28.586853 END IONS BEGIN IONS TITLE=CCMSLIB00016269826 PEPMASS=448.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL78871 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1 INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28) INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269826 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269826 SCANS=5958 42.033855 58.080147 56.049595 329.08429 56.054226 49.592575 58.066166 87.547043 67.598045 32.76524 70.064949 691.510437 70.069283 47.035465 73.066208 30.277395 76.03968 279.361267 80.049164 20.900581 82.05307 59.999252 82.06572 65.714096 83.060951 174.840576 84.079964 54.31282 85.075684 18.649605 91.053848 57.332264 94.065765 64.312508 96.081108 31.511423 97.076035 2134.834229 97.084518 41.676422 98.060059 49.453896 98.070953 37.197594 98.083931 3253.859375 98.092613 93.597382 98.826286 16.662838 99.092072 346.328552 99.098656 29.17104 102.055237 55.501308 103.041519 52.721581 106.065628 52.891075 111.091415 413.695312 112.099937 302.975311 113.127777 18.696781 120.081078 74.009666 124.099663 1030.682495 124.106117 26.517645 124.116554 11.426832 127.087601 28.785337 129.04335 27.375393 130.051025 32.614933 130.085083 161.616562 131.06015 327.257996 137.108002 174.281845 141.063934 20.521059 142.05162 27.514521 142.073364 81.956161 142.08696 183.588013 145.076035 570.817566 155.121506 57.918224 157.077393 192.156204 157.098953 62.493633 157.133621 48.100376 170.105057 295.606079 171.091797 45.695297 174.06543 263.903015 174.073059 29.794373 183.114029 60.505344 185.12886 508.736389 185.155243 26.745718 197.129013 97.166344 199.144272 142.674911 202.097198 38.103634 206.090668 127.319504 211.144867 232.564468 228.100555 14.954779 234.123489 17.959995 299.14978 928.570312 301.164642 53.714211 329.189575 24.317677 329.199341 109.784248 342.156586 848.976257 343.21347 105.121101 345.15567 250.689346 372.203644 135.625626 373.159454 29.719786 373.187225 5649.390625 373.214874 62.849297 374.178802 51.396072 375.576935 15.978945 375.90564 12.729055 387.203156 486.912506 387.221771 53.849693 388.16095 42.277473 416.194031 3855.299561 416.228027 29.301567 417.18103 57.613018 448.219727 612.177795 448.237427 33.597061 449.211975 17.345497 END IONS BEGIN IONS TITLE=CCMSLIB00016269828 PEPMASS=325.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="N,N'-Diacetyl-L-cystine [CCS=172.465]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18) INCHIAUX=YTPQSLLEROSACP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269828 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269828 SCANS=5960 68.049652 482.137665 74.006226 517.590881 74.023537 314.087158 74.991562 171.469727 76.020996 220.251694 86.005455 75.738258 86.990517 94.979904 92.015663 256.327057 102.985107 79.036926 104.999878 168.063797 116.016815 1230.482178 120.995422 409.818542 122.027412 473.521729 162.022476 1875.039795 164.037476 324.093933 178.000107 91.486565 END IONS BEGIN IONS TITLE=CCMSLIB00016269829 PEPMASS=297.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Palonosetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2 INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2 INCHIAUX=CPZBLNMUGSZIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269829 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269829 SCANS=5962 37.367668 68.488098 39.02354 1017.296631 41.025932 258.483582 41.03907 1048.474731 42.034218 4913.624023 42.210682 25.05867 43.054653 153.778107 44.049915 595.465942 53.038639 1937.082642 54.034031 3444.52002 54.043682 118.336258 55.029118 84.634819 55.043419 90.919586 55.054466 14532.655273 56.04974 7725.264648 59.830658 26.499132 65.038322 1025.476929 67.041801 1208.296387 67.054398 2276.46582 67.059593 198.008728 68.049652 8779.254883 68.063744 130.729584 69.069489 1014.266296 77.038681 2638.418701 79.054596 11391.03125 79.065071 52.573429 80.049423 2789.244873 81.070091 27024.984375 81.967339 35.736111 82.008926 109.32225 82.0653 34308.984375 82.075081 728.322876 82.743347 51.752838 83.085838 780.622925 84.080841 629.696655 85.086227 136.694443 91.053986 3762.060303 93.057816 343.730194 93.069679 5132.598145 94.06517 2915.450928 95.049591 156.359085 95.073158 6199.887207 95.084549 60.795918 95.715752 29.155947 105.044357 91.839401 105.067581 126.779442 108.080681 4606.808594 110.062614 178.802582 110.096573 71171.945312 110.110191 498.222961 111.09346 266.805298 112.073219 84.286964 112.112495 1192.600342 115.053299 234.808365 116.062637 205.013718 117.069511 1707.290894 126.090767 240.652878 128.062881 666.05719 130.077179 353.230804 131.08667 451.281311 142.064392 892.554077 143.084961 843.52832 144.080368 239.981689 145.101044 4303.505371 153.070953 246.505981 154.071838 91.588501 155.083618 107.80481 159.078476 218.877182 168.081192 189.046036 170.096939 2048.998291 170.109619 134.481293 171.082199 331.917999 172.11171 1706.109863 185.082886 515.108704 185.118652 30.894081 186.091965 293.173859 187.096268 93.900871 188.106873 10107.829102 188.124069 114.637024 198.135132 194.408707 200.106705 3209.412109 202.120361 179.880341 242.152084 315.429718 252.176315 363.017395 254.155045 252.420654 268.169769 1962.149414 280.192505 113.943588 281.173981 34.892132 296.997314 63.328987 297.05835 37.00378 297.088135 61.889664 297.122589 19.394911 297.131439 40.505711 297.162598 82.673714 297.196228 132388.0625 297.217102 5336.080566 297.367035 24.33844 297.696838 221.58017 298.1828 61.343361 298.455719 31.639971 298.770142 18.302303 299.524078 32.087051 END IONS BEGIN IONS TITLE=CCMSLIB00016269832 PEPMASS=337.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-53601 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(COc1cc2c(cc1)c1ccccc1[nH]2)=C1CN2CCC1CC2 INCHI=InChI=1S/C21H21FN2O/c22-19(18-12-24-9-7-14(18)8-10-24)13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15/h1-6,11,14,23H,7-10,12-13H2 INCHIAUX=XNDCPFTULXRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269832 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269832 SCANS=5965 37.006592 26.299532 42.033794 569.339539 44.049625 227.328934 54.034157 119.158157 55.054039 29.577785 56.049683 7565.150391 56.058128 140.344971 62.039635 86.793465 67.041893 1179.597046 67.054451 278.045654 68.049522 2560.80835 68.058365 43.705624 69.057137 775.444641 72.037094 10.150723 73.044655 157.912384 77.039154 715.020691 78.033699 86.964676 79.054092 864.144531 80.049599 4259.436523 80.0625 84.913773 81.070107 115.494484 82.065323 4146.45752 82.07798 81.226303 82.641708 22.718073 83.028587 65.497047 86.04718 60.255219 91.053932 1368.452393 92.068298 141.861664 93.05735 324.932404 93.070129 1334.015625 94.065315 2121.766113 94.072556 23.002195 94.077789 51.597935 95.073952 52.811813 95.085838 178.980408 96.035896 52.226952 96.079376 89.229507 97.044952 3332.934326 98.040253 1620.320435 99.060028 407.757355 100.055489 265.869568 102.07312 62.28281 103.054703 473.792572 105.056068 77.869324 105.069855 705.715149 106.064941 361.530243 107.08567 496.901123 108.080101 1893.468262 109.044556 182.590652 111.060677 1343.285645 112.055977 1479.335693 112.068962 1845.543701 114.071236 2186.063965 118.065849 117.574356 118.076134 143.910522 120.08065 3295.851807 122.096794 115.856178 123.061073 353.194519 126.071289 5465.327637 126.083092 168.340698 126.089203 25.831566 127.065277 77.124352 127.07045 35.110542 127.079254 7641.656738 132.08165 87.878624 134.096664 3197.999268 134.108719 63.013935 136.113098 57.317791 138.078674 111.637093 138.085709 71.65094 140.086929 15474.606445 140.097061 197.987167 140.881012 14.225783 154.065384 369.575745 154.102676 5452.390625 154.118622 23.088848 155.110397 21945.169922 155.11824 78.588181 155.124588 63.188305 155.236038 21.764832 155.5457 11.896456 155.816895 47.294334 167.071915 79.470016 182.060944 212.114944 183.066544 655.338074 196.075287 223.426743 206.098907 46.694004 317.165771 48.317169 337.17215 1632.233643 END IONS BEGIN IONS TITLE=CCMSLIB00016269833 PEPMASS=481.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CE-224535 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(O)Cn1c(=O)cnn(-c2cc(C(=O)NCC3(O)CCCCCC3)c(Cl)cc2)c1=O INCHI=InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30) INCHIAUX=FUCKCIVGBCBZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269833 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269833 SCANS=5966 38.015167 86.419685 39.023876 158.062958 41.038727 539.096497 43.018173 149.65033 43.055325 319.014374 45.033508 48.17152 55.054924 261.363647 56.025463 137.621811 56.049557 176.357361 65.039078 108.940918 67.044052 36.030991 67.054382 8871.117188 67.060623 109.200294 67.589264 23.11445 69.07058 64.153183 71.049149 5246.411621 71.057266 133.40802 72.0578 30.014225 79.054787 221.144913 81.069977 1487.674194 82.02903 495.879211 84.044952 41.725697 91.054344 90.995079 95.083511 15.797522 107.085266 323.543121 109.10099 5317.091309 109.111298 137.386597 122.942543 29.0145 122.999557 4146.230469 123.994545 818.658081 125.990898 229.137085 126.009666 120.041328 142.006134 70.163002 150.994568 461.331726 151.007355 145.305481 152.992813 89.716202 154.004395 90.7034 169.014679 212.647614 178.99202 51.778061 179.000763 2356.178223 179.025879 29.398666 179.984009 550.736023 180.01947 21.87937 180.997177 307.690979 181.015259 79.973999 197.2491 15.15764 206.995438 113.891098 208.027344 55.296673 222.99054 52.089172 224.986191 56.286343 250.002136 1140.031982 251.998199 158.417343 252.016907 209.817902 262.035553 40.475929 264.017303 107.983612 265.024109 73.413811 267.026978 499.005859 269.023102 28.767826 280.046753 29.173731 305.043427 482.456665 306.028198 710.166077 308.023315 176.810806 308.044037 66.407188 310.038269 66.033424 323.054382 2744.397949 325.049225 513.960449 337.069489 439.364075 337.284119 28.954639 337.930359 30.420101 338.032104 100.217812 338.053528 26769.013672 338.085541 16.666176 338.587158 10.487445 338.626312 20.713278 339.234222 42.925148 339.847076 11.624924 340.904694 11.536189 431.147278 1082.255371 431.170166 50.858685 445.161255 156.606979 463.173279 545.421021 END IONS BEGIN IONS TITLE=CCMSLIB00016269834 PEPMASS=301.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RO 20-1724 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOc1c(OC)ccc(CC2CNC(=O)N2)c1 INCHI=InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18) INCHIAUX=PDMUULPVBYQBBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269834 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269834 SCANS=5967 99.001289 63.590038 146.060425 215.589996 156.061157 43.216892 END IONS BEGIN IONS TITLE=CCMSLIB00016269835 PEPMASS=285.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tropisetron [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2 INCHI=InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3 INCHIAUX=ZNRGQMMCGHDTEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269835 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269835 SCANS=5968 39.017567 223.596481 41.032642 947.012878 42.028156 601.919434 51.018276 311.729187 55.049999 500.536224 56.04538 243.25322 58.062031 571.872498 65.035522 1389.428589 67.039894 57.106297 67.051468 13676.657227 67.057991 181.452271 67.063187 151.547729 68.04686 1471.273804 69.068115 145.555176 70.062469 929.109009 77.036514 13366.268555 77.048149 210.459045 79.052467 434.067719 81.052788 253.371017 81.068336 149.918076 82.062981 1114.291626 83.071602 1285.799561 89.038681 291.636414 91.031502 101.83886 91.052628 13902.789062 93.050674 99.34597 93.060219 111.243057 93.068604 28648.773438 93.077919 345.530792 93.771118 94.903862 94.063759 692.593018 95.047928 316.12323 95.084023 1850.381226 95.102089 49.335815 96.093605 70.815163 98.095406 827.334473 105.042725 518.595215 108.079529 542.929993 116.049568 2473.607422 118.064194 160.459045 122.097107 361.139984 124.112076 32755.40625 124.125603 173.59581 125.10746 193.507401 142.123123 1215.077881 144.044449 9246.916016 144.061081 69.297905 285.159912 9304.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016269836 PEPMASS=415.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N6022 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1 INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30) INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269836 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269836 SCANS=5969 44.007893 248.998489 55.010906 76.275047 55.050255 40.599598 91.052399 157.669907 106.06443 99.256599 117.05658 246.406418 118.064674 360.912811 119.046944 55.19146 127.053795 134.950684 128.061951 487.137634 130.065125 344.379913 130.074707 50.291931 141.069595 272.728119 142.042374 44.998497 142.065704 120.432693 143.06076 74.633934 144.043793 47.252472 144.068527 4720.097656 144.080551 237.672958 145.067078 124.032829 153.056015 59.499889 154.064911 714.51886 154.073547 68.286049 156.06813 94.884758 157.075104 154.346313 166.065353 114.380447 167.072586 505.58255 168.080841 944.927307 181.076157 402.469147 181.082016 81.707565 195.092056 986.476929 203.085159 50.777695 222.099579 139.571442 243.102966 88.895645 244.104492 41.775585 244.112442 64.204819 244.116959 121.049858 245.119888 117.782753 282.101105 29.939114 284.128998 52.655254 285.1409 94.063103 288.122101 129.208893 288.135834 84.200432 295.10965 71.738068 296.113953 97.602463 296.121277 128.959381 297.125916 480.007446 303.122833 36.084236 310.134521 1123.037964 311.141998 5666.063477 312.172241 33.207558 312.256805 16.554808 313.141693 61.330601 324.148468 156.703201 327.131256 18.339027 328.143158 164.021759 338.131714 378.239441 339.1185 44.517902 341.138977 1358.970337 342.136017 12.125737 354.161011 90.265564 355.127136 74.927765 355.155273 10174.023438 355.186096 67.519997 356.141235 786.33667 369.168427 136.53952 370.15509 15528.928711 370.180878 50.167046 371.174133 64.529755 371.950989 32.618435 372.031799 23.773571 372.421844 21.662693 373.06723 18.335625 373.463623 12.635857 397.163483 94.7211 398.149719 6267.160156 398.173523 51.850243 399.176392 44.723248 400.220093 21.581612 402.146729 33.326538 415.157684 99.140625 415.176605 26089.953125 415.20459 71.545448 415.343506 23.568096 416.1091 35.544331 416.203339 77.011314 416.431244 16.137453 416.827576 11.397416 417.162598 50.874157 419.34137 29.377432 END IONS BEGIN IONS TITLE=CCMSLIB00016269837 PEPMASS=591.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NIFEVIROC [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1 INCHI=InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2 INCHIAUX=JNSKQYZFEVKYDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269837 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269837 SCANS=5971 39.016468 10.725808 41.033188 16.020794 42.028225 39.049435 44.044331 319.475922 44.050358 13.223636 55.050434 249.502808 56.045479 75.98967 58.061863 165.175751 67.051315 16.829569 68.049332 12.192097 69.067383 713.369934 69.076126 13.508135 70.062416 531.453613 70.071915 10.940039 71.071259 14.931473 78.044594 774.878662 78.051651 24.448715 79.051498 10.652675 81.068741 18.889605 82.063438 92.725334 83.072083 120.769043 91.052269 82.992668 94.063881 44.744083 95.088165 22.029644 96.079781 1670.433838 97.065208 34.073578 97.074875 23.1273 98.095352 4369.933105 98.105545 82.257828 99.092758 25.829666 105.06913 15.155774 106.040649 1507.164307 106.04776 12.516392 108.080284 189.227432 109.10434 15.758567 110.09626 88.705246 114.054199 44.625008 114.089996 38.711624 122.096764 61.395199 123.090111 24.791616 124.111519 37.753025 126.05484 22.79171 129.070084 15.287457 130.077438 48.508011 136.039108 2696.693115 136.047318 24.696661 136.052917 19.602589 137.106888 68.672623 139.085251 10.74717 144.080566 16.201105 145.089325 22.344942 150.057266 32.135792 151.123047 212.141098 152.131607 13.002357 153.139709 29.501574 158.097229 487.052124 159.067627 15.285023 159.113724 14.346723 176.071365 35.659992 176.105881 17.020021 179.115341 16.932203 184.109695 19.172434 197.129791 36.353748 199.136139 10.800033 241.167908 12.180106 242.152695 23.603228 245.128387 184.388229 249.122757 21.165951 288.173248 26.279892 289.12027 134.678986 320.16214 21.280987 332.148346 58.654331 332.1604 3322.870605 332.174835 70.450859 332.190063 19.99091 333.155151 43.260021 333.170776 27.653675 337.223083 33.442974 337.229889 60.571388 338.221466 12.17171 355.237366 18.990294 355.243469 11.103846 356.235657 15.741744 438.278229 16.182503 495.267853 19.305273 496.262787 10.017797 573.303955 15.179964 591.318298 923.782043 591.339478 14.53108 591.36145 17.351772 591.398926 12.769933 END IONS BEGIN IONS TITLE=CCMSLIB00016269838 PEPMASS=348.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS967 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1 INCHI=InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H INCHIAUX=FEVBKJITJDHASC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269838 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269838 SCANS=5972 68.99221 1458.399658 77.036552 230.593826 91.009087 202.010635 96.022766 255.739685 102.045425 381.898956 103.049728 50.297611 113.037109 126.677132 115.053909 638.974365 116.049271 336.026001 125.037659 792.312805 128.064606 85.6474 129.057846 270.657837 130.061874 85.271515 133.0439 837.726624 140.04953 11509.431641 140.058334 138.840317 141.044357 317.642578 142.03923 70.042725 145.044098 194.300079 146.044586 86.461296 146.051727 102.49675 152.049591 7126.863281 152.064285 83.956039 153.043457 66.127151 156.067459 1492.840332 160.05545 215.201553 165.046021 77.470436 166.050095 299.42688 167.06076 3788.736084 167.100662 11.244639 168.054657 170.514084 169.052505 501.101471 170.040649 169.655701 170.060287 738.368225 172.05574 257.836914 173.052612 78.545509 177.045761 388.919312 180.055374 944.834656 182.069763 79.768974 184.065231 281.511505 194.038528 106.616341 199.037308 3846.384033 199.055695 98.287682 199.940506 17.785154 203.05423 34.828255 212.029449 265.701324 214.043777 25.132526 226.047867 3767.663086 238.047806 2389.500244 238.064682 17.932636 251.066162 388.249908 252.05278 58.658024 252.076157 80.056892 253.046539 27.758846 253.059433 1521.308228 262.059448 516.960571 263.039978 151.376984 264.052002 120.448647 270.05368 66.783257 279.053314 14.701933 279.061127 603.342651 279.079224 48.098919 293.042145 68.570198 308.042999 148.74884 320.050018 317.220825 328.050415 2607.713379 346.060333 240.689346 348.034515 106.376152 348.056488 117753.726562 348.079102 5254.32959 348.222229 33.694668 348.610077 269.068024 348.881958 18.12298 348.926666 29.905321 349.088043 14.921534 349.293152 33.209454 349.308868 28.857985 349.317688 23.472898 349.414307 20.678064 349.493134 28.923882 349.54599 41.843731 349.582184 15.278638 349.611298 29.286581 349.672272 20.773205 349.809692 33.414371 349.954254 19.346161 350.003784 12.965858 350.051666 29.075157 350.077209 95.682846 350.22757 21.679913 350.500305 22.826139 END IONS BEGIN IONS TITLE=CCMSLIB00016269839 PEPMASS=347.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="N,N'-Diacetyl-L-cystine [CCS=173.564]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18) INCHIAUX=YTPQSLLEROSACP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269839 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269839 SCANS=5973 61.007492 87.0 147.018463 63.0 185.006577 117.0 204.946075 11.0 250.983841 138.0 294.968292 92.0 305.022247 55.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269842 PEPMASS=301.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10574370 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSC(=NCCCOc1c2ccncc2ccc1)NC#N INCHI=InChI=1S/C15H16N4OS/c1-21-15(19-11-16)18-7-3-9-20-14-5-2-4-12-10-17-8-6-13(12)14/h2,4-6,8,10H,3,7,9H2,1H3,(H,18,19) INCHIAUX=JUWJOIHRWOJXAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269842 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269842 SCANS=5976 41.0392 294.988739 46.994507 356.559387 55.016541 48.839115 55.028847 2609.912598 56.049232 521.429016 61.010532 4303.68457 65.038528 296.50238 67.028046 195.079987 68.024612 1135.48584 74.005638 2438.027588 80.024956 357.964386 83.059769 977.138367 89.043243 184.52211 91.054077 4166.584961 99.001076 7008.338867 100.996468 120.630295 101.03965 107.622749 108.05555 591.043274 110.071945 340.150543 116.027115 145.134537 116.049049 670.840088 117.057678 4351.873047 128.028107 547.705994 128.048676 1212.690674 130.064835 2077.07373 131.048355 2406.416992 143.072449 167.648178 145.052231 2313.438477 146.004501 132.990601 146.059875 67643.828125 146.073746 708.900391 146.719315 38.720604 146.917542 61.539989 156.058548 5915.682129 158.060196 8285.920898 159.081207 153.233322 184.077057 431.750641 186.091141 2380.040283 228.112823 987.889954 253.108063 1162.822266 301.116638 186.35965 END IONS BEGIN IONS TITLE=CCMSLIB00016269843 PEPMASS=425.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alvimopan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1 INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30) INCHIAUX=UPNUIXSCZBYVBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269843 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269843 SCANS=5977 42.033958 928.045471 44.049469 1112.557861 55.053776 1240.403076 56.049313 1078.367798 57.069668 107.479668 58.065044 6417.600586 67.041565 100.943817 67.053909 178.398544 69.070076 242.145386 70.06469 1893.390869 77.038071 309.869629 79.054649 234.308228 81.069534 568.046143 82.064751 852.197998 83.085075 764.426697 84.080551 601.090698 88.038467 103.861893 91.053528 456.560181 95.084732 310.342957 96.080223 2820.313232 98.095161 120.760956 105.071358 442.162262 107.04895 16360.0625 107.061241 62.794041 107.764961 35.249805 110.096413 510.011047 112.111679 3896.162109 115.053368 117.69648 117.069824 335.087219 119.085724 436.649109 121.064781 1213.61792 121.081703 87.877441 131.049835 144.643982 133.064423 1685.115234 135.080124 95.066132 136.075241 256.720642 145.065384 386.142212 146.07132 210.984634 147.079605 1544.014893 147.087723 66.646828 161.095047 768.157593 162.091461 122.950958 175.112076 120.800591 187.109634 86.033577 190.12532 68.41684 218.133301 45.51104 218.153946 78406.148438 218.172043 1168.279541 218.581192 44.710838 218.591583 45.938419 218.87677 20.536127 218.960114 29.44986 219.132324 28.710402 219.184036 64.843872 219.277588 11.423457 219.434128 20.171686 219.476288 40.389812 219.705826 20.378735 219.717117 10.393964 219.966949 11.267751 220.294861 25.94426 220.340286 22.301771 425.243896 1918.41272 END IONS BEGIN IONS TITLE=CCMSLIB00016269845 PEPMASS=455.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AMG-151 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Oc2c(Nc3nc(C(O)CO)ns3)ncc(Sc3ccccn3)c2)cccn1 INCHI=InChI=1S/C20H18N6O3S2/c1-12-15(5-4-8-21-12)29-16-9-13(30-17-6-2-3-7-22-17)10-23-19(16)25-20-24-18(26-31-20)14(28)11-27/h2-10,14,27-28H,11H2,1H3,(H,23,24,25,26) INCHIAUX=PCOMIRCNMMNOAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269845 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269845 SCANS=5979 70.028023 70.26371 74.00605 167.345459 78.035172 330.7034 92.050102 324.341797 95.988899 97.750366 102.000229 88.457939 104.048325 121.005081 107.059822 288.441864 108.045105 148.235046 111.013397 626.85083 119.061478 217.040192 131.058792 119.920334 134.072098 237.481445 136.019791 179.225418 148.021103 721.682617 151.031708 492.703064 155.060043 213.419037 159.067825 84.856812 160.020966 332.444489 163.032822 822.815125 165.047272 96.631172 169.063538 100.311623 170.070816 394.928284 170.084641 56.975521 174.023895 182.870758 176.016632 6411.708496 176.0271 101.988403 182.071487 126.468086 183.078247 235.293182 184.049133 165.958679 184.063995 166.024796 185.014633 84.269577 185.061249 103.88871 186.065216 338.946594 190.045502 127.55307 198.065384 623.960205 203.030884 183.213654 205.054962 74.81852 209.08371 185.472855 218.040115 79.648598 225.077652 218.482239 226.077362 81.294098 226.085724 340.049744 230.037796 95.160042 241.050003 85.70903 243.03624 156.407089 243.0504 29.853542 245.046646 272.382568 257.050354 317.538055 258.047455 57.159779 259.010468 1979.39917 259.020264 124.684441 259.100006 73.624825 266.102509 109.4991 268.062469 89.281754 281.079346 110.688789 282.054077 157.401123 284.059052 211.362534 292.04776 39.52953 292.056335 210.617462 293.087555 174.24086 294.070984 664.490784 298.074738 179.106644 309.082001 1123.283081 312.055847 508.580414 319.06546 57.836742 319.082977 86.478325 326.041809 113.071381 326.075256 115.279327 328.032104 58.089905 328.039551 79.138115 328.084015 111.096565 330.050446 54.94746 330.066315 72.435928 334.080048 207.186737 336.091431 1889.973267 351.043121 319.362183 353.059906 73.62001 359.07724 52.578854 368.063446 15357.077148 375.09906 12.497684 392.05835 208.798538 409.089447 447.397644 437.084656 2572.704102 438.093475 91.150688 455.096222 242.506195 END IONS BEGIN IONS TITLE=CCMSLIB00016269846 PEPMASS=395.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NEFLUMOZIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3c2ccc(F)c3)CC1 INCHI=InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28) INCHIAUX=VEUGOXRZHKYDED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269846 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269846 SCANS=5980 39.022964 327.908875 41.038429 136.329422 55.053833 245.500702 56.048824 75.878616 65.037079 127.02343 67.04158 506.748657 67.054932 318.439819 80.050179 90.646683 82.065071 181.524429 83.02816 272.364746 84.079964 447.109436 95.028488 171.22496 96.080948 223.619919 98.096382 469.918884 103.054192 598.398743 104.049324 100.213821 106.064049 131.870941 108.080757 93.289421 109.045357 340.205505 110.096085 88.168396 111.023926 105.879272 120.081238 339.946075 121.043472 134.229004 122.040291 464.563354 122.09668 148.873306 123.060387 597.740173 124.112549 1451.484985 125.039627 134.114548 130.064255 1176.950317 133.043884 633.358826 134.097031 274.062347 135.047394 807.440186 135.055557 397.535919 136.113602 66.185966 137.024826 95.284119 138.0345 467.902802 140.050735 202.706833 145.077286 141.649567 147.056168 330.613129 150.034531 2885.628906 150.071564 1071.889038 151.054733 375.85791 158.05954 187.810349 159.053482 48.087273 160.056076 250.122864 173.071136 1973.885986 177.057571 131.263321 178.066544 18053.28125 179.059464 103.910942 182.097672 115.168831 187.085571 204.538605 201.102142 2341.739746 207.093948 349.908386 230.12912 569.567078 259.124237 574.818542 259.129181 260.981232 261.140076 2775.131104 338.189819 19.875816 395.187317 8199.237305 395.228363 31.898291 396.645508 15.353095 397.524963 24.575851 END IONS BEGIN IONS TITLE=CCMSLIB00016269847 PEPMASS=327.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tifurac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1ccc(C(=O)c2c3occc3cc(CC(=O)O)c2)cc1 INCHI=InChI=1S/C18H14O4S/c1-23-14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-22-18(13)15/h2-9H,10H2,1H3,(H,19,20) INCHIAUX=WNYGTKAHASSKJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269847 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269847 SCANS=5981 44.979069 1265.047241 44.984493 104.184082 51.022041 32.042374 77.037834 468.727264 79.054001 1627.895752 91.053947 481.470642 97.010651 212.326752 102.046829 53.316017 103.053703 247.069366 105.031433 24.685183 108.003273 17.957779 119.04908 207.104767 123.026451 1557.40564 123.030807 105.640335 123.038887 41.849953 129.033508 824.81012 129.047562 44.239182 133.028214 143.955551 135.996201 46.959377 141.036484 24.511494 147.040985 42.781319 147.045258 106.028412 151.021057 4705.516113 151.034897 81.96637 151.044876 59.81139 153.016083 58.243084 175.03862 138.432571 203.034302 2270.040771 204.039642 21.24959 206.0672 33.801483 234.065506 12.976326 281.063293 1286.234131 281.075043 77.802933 327.065155 103.176109 END IONS BEGIN IONS TITLE=CCMSLIB00016269848 PEPMASS=359.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tribendilol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12 INCHI=InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22) INCHIAUX=ZYRINAZRTBCAEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269848 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269848 SCANS=5983 39.023235 683.497253 41.038944 1085.106201 42.034222 3880.789551 44.049805 2738.317627 52.030693 1264.488892 55.018108 387.797241 55.054337 2701.099854 56.012562 201.268967 56.049488 29799.402344 56.056854 346.478424 57.033443 811.516541 57.057613 2639.613525 58.072433 98.445518 63.023701 363.002747 65.038338 4567.698242 67.041969 1310.73584 67.054665 1203.811035 68.04969 5314.024902 70.065323 1302.490967 71.048904 100.58345 72.080376 676.933594 74.059914 876.602051 77.038544 6886.663574 78.033646 2197.263916 79.041496 5038.871094 79.054054 4705.717285 80.049385 9617.429688 81.03318 1501.874146 82.065201 14419.354492 82.071358 140.836685 83.049004 106.692413 84.080673 5602.858887 86.06031 1696.890991 89.038315 224.482071 90.03421 1251.803467 90.047302 265.433777 91.053925 16556.808594 92.049599 1592.342041 93.033562 3913.147949 93.069618 1418.412231 94.064766 2356.407959 95.049263 6769.51416 98.059982 132.743454 100.075668 14424.243164 102.091179 788.349609 103.054779 1112.262451 104.049889 1180.294434 105.044579 774.106628 106.028778 6163.822266 106.064659 3998.337158 107.048653 1332.824829 108.056511 543.811829 109.028854 481.024811 109.053268 301.363434 115.053047 105.099312 116.049118 1020.298584 117.057213 3875.687256 117.070534 221.198151 118.086342 181.796555 119.049507 3131.605957 120.044861 1594.643433 120.08033 182.748276 121.029099 1538.142944 121.044579 284.697632 121.064835 2827.259277 122.060738 848.536377 123.044205 2959.474609 132.081772 405.535248 133.052109 2332.583008 133.065048 233.804138 133.076218 402.51712 134.048828 153.198624 135.032547 100.271034 135.042847 13157.047852 135.065689 430.4216 135.089859 127.094482 136.050659 73046.601562 136.064941 1024.859253 141.069687 242.235168 145.052383 96.929657 146.060059 4614.964355 148.050583 1545.428223 148.065231 269.988281 148.07576 1158.718384 150.073898 142.171722 150.091751 498.492401 151.075546 4551.078613 154.066193 137.203445 159.09079 267.978607 162.066208 13941.070312 163.085159 361.005493 165.070267 471.904114 166.063278 200.252686 166.086121 440.657379 167.046646 141.852417 167.075012 227.705139 168.080414 114.193794 168.103409 100.644135 170.061859 238.728958 174.06604 8134.96582 175.085678 259.552399 177.090698 187.50621 178.061371 2755.951904 179.067459 201.724136 180.081772 653.44342 180.101669 8048.750488 182.072144 260.348969 182.096222 279.964142 184.077209 109.857239 187.073853 126.402069 189.104156 150.402069 191.092606 5650.075195 192.076889 16750.863281 196.073563 416.683685 197.058746 310.523438 199.063248 248.874481 206.117294 7198.160156 208.075562 914.117249 210.092102 1119.449585 211.062393 109.322067 211.075348 155.634476 212.07193 908.963867 215.071106 669.691895 217.073654 203.591034 217.108322 1526.656372 220.078644 354.366699 221.060364 259.201385 221.101913 240.230347 222.089523 184.164825 224.071365 1586.823364 224.127869 2465.814697 225.090195 451.777924 227.054657 413.276337 235.119034 12596.173828 237.075989 518.237183 238.086304 1539.892822 240.076401 97.459999 240.101837 945.842346 241.072479 1277.370483 241.08371 459.924011 242.119217 322.755859 252.103149 150.382751 253.086716 472.872192 255.087616 1415.112427 267.114044 98.644135 268.096863 154.213211 270.113098 1416.708984 272.116516 159.055862 298.130524 154.946899 359.171967 14773.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016269850 PEPMASS=325.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lomeguatrib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1 INCHI=InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16) INCHIAUX=JUJPKFNFCWJBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269850 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269850 SCANS=5985 38.016479 48.742191 43.029972 149.428284 44.979366 605.992432 67.02729 53.264874 68.014023 90.000259 68.978973 359.253265 69.045509 55.320087 69.987137 1686.285522 69.996338 42.897652 94.994934 1387.459717 96.002724 17195.595703 96.012283 149.059814 96.054329 109.076607 96.43589 21.068249 97.998917 75.368484 121.050056 1034.746338 122.034363 843.303833 122.889717 819.290161 124.887573 114.791901 130.946686 291.151978 164.056229 773.629761 174.920731 48469.953125 174.936249 405.127228 175.54303 23.991549 175.603699 25.888258 175.770157 28.396297 176.326553 18.892483 176.547943 18.243614 176.918945 8213.985352 178.168793 27.872072 281.934967 83.301682 282.965485 40.286991 325.968414 111.700043 END IONS BEGIN IONS TITLE=CCMSLIB00016269851 PEPMASS=475.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-2327 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)c1ccc(C(c2cc(N)ccc2)N2CCN(Cc3ccc(F)cc3)CC2)cc1 INCHI=InChI=1S/C29H35FN4O/c1-3-33(4-2)29(35)24-12-10-23(11-13-24)28(25-6-5-7-27(31)20-25)34-18-16-32(17-19-34)21-22-8-14-26(30)15-9-22/h5-15,20,28H,3-4,16-19,21,31H2,1-2H3 INCHIAUX=XGFLMBBZEPJGHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269851 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269851 SCANS=5986 42.034199 90.122688 44.013325 5141.160645 44.017338 125.140862 44.049168 163.027435 56.050476 158.289993 72.044189 30373.794922 72.055534 296.990204 72.080124 867.989929 72.160637 45.800983 72.577271 24.682764 72.795975 62.61496 73.041695 282.818024 74.096779 534.87738 77.038765 77.679222 84.067604 92.410217 94.064964 192.580719 100.075829 23061.681641 100.085464 323.080322 100.091698 17.301821 106.065292 3494.732666 109.044556 409.196655 110.049171 76.586853 112.077682 175.736923 115.053345 312.207245 117.069885 744.597046 122.062088 285.838074 124.074287 240.438354 130.065216 251.641846 131.072922 28.758661 132.082626 277.133118 138.090408 399.391327 138.099182 65.083565 141.069321 273.491241 143.072769 63.39587 144.080704 692.675171 144.087494 110.332695 146.060211 315.526428 150.088547 40.588612 150.093491 253.067902 151.092239 47.436668 153.069458 405.92572 155.085892 225.70694 156.080414 212.444427 156.093109 27.465521 157.084167 72.474716 160.073349 42.511856 164.061951 108.969925 165.069794 3913.255127 166.086319 29.480722 167.07254 1176.388184 168.080719 246.438156 174.092651 61.408558 175.097198 162.877747 178.078583 244.379929 180.042587 22.656593 180.080811 16736.642578 180.09082 259.327484 180.101257 33.748444 180.108444 84.676819 181.058884 20.089149 181.070816 47.864048 181.077866 53.250412 181.088196 15373.726562 181.104599 88.086357 181.115417 21.359772 182.080322 46.750732 182.0961 16867.658203 182.109268 50.697014 182.115372 142.967606 182.757004 18.789991 183.080536 182.717224 184.166595 21.12895 193.075775 178.944443 193.089157 244.60051 193.101547 313.683441 193.113968 204.530106 194.103577 62.556679 195.10466 1097.103638 207.102371 88.976967 208.075928 13478.868164 208.112076 230.597809 209.09967 112.634949 209.107452 134.986099 209.114868 51.987926 209.94075 16.164986 210.11441 102.330872 210.127838 4966.373535 236.107178 379.272736 238.1241 116.506165 252.125549 650.406799 253.159653 104.15863 253.171127 277.566498 254.177048 55.057903 280.158691 62.031181 281.094269 25.951584 281.165497 82836.375 281.185181 1438.811523 281.415131 55.214062 281.650574 63.381554 281.661011 72.052467 282.017578 16.523779 282.313141 18.621283 282.402649 21.480701 282.469299 18.243885 282.533386 38.414028 282.545837 18.18663 282.573669 22.944935 282.628418 24.073923 282.645935 23.666536 282.755615 22.758156 283.068359 24.388584 283.124969 16.927353 283.180267 95.830994 283.462677 26.845154 END IONS BEGIN IONS TITLE=CCMSLIB00016269852 PEPMASS=362.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(+)-Butaclamol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4c3c(ccc4)C2C1 INCHI=InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3 INCHIAUX=ZZJYIKPMDIWRSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269852 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269852 SCANS=5987 36.000256 34.928104 37.008125 39.501202 39.023582 91.864319 41.038807 374.291321 42.034004 55.454292 43.01812 183.836472 43.054432 51.455246 44.049702 76.2799 53.03904 59.90118 55.054283 1452.708496 56.049206 156.299225 57.06992 600.153503 67.053543 94.294128 69.069824 2201.483154 69.078178 37.070385 70.065331 274.081482 77.038269 54.153877 79.054665 91.722954 81.07 49.042801 83.085121 300.431091 84.080894 48.265141 85.089096 139.938934 91.054543 1784.323975 91.066887 39.123585 95.085045 105.028008 96.081009 46.581261 97.101471 42.884754 101.095779 71.355392 103.054176 74.750549 104.049217 48.202271 105.069771 987.387207 105.079811 47.021473 106.063515 74.524261 109.100998 28.792387 112.076088 116.954765 113.095505 108.754951 115.054482 443.1203 117.069618 503.697662 119.085991 81.648102 128.061752 150.733658 129.069992 2058.336426 130.066605 448.598694 131.084305 51.541523 136.110733 320.967224 141.069336 61.627144 142.065292 52.405228 142.076965 59.918056 143.073029 87.757057 143.08519 110.895142 144.078827 95.365471 144.086639 29.351946 145.087784 152.209152 146.091736 28.995628 151.135056 101.497696 152.061462 27.928581 153.070343 39.074722 154.076904 47.507652 155.085434 71.172203 156.079559 103.142868 158.096329 103.800385 165.068481 79.640732 166.077026 44.346958 167.087326 50.263371 168.083054 28.152035 169.088684 45.313545 170.097336 44.687027 178.076767 182.007812 179.079651 87.825844 179.085327 203.389679 180.089508 56.528835 182.09668 123.276741 182.110565 33.516342 191.085236 153.418442 192.090164 115.335007 192.094955 72.900566 193.10231 86.941292 202.078522 58.810356 203.087189 74.346024 204.092346 70.706352 205.100601 578.625671 207.116272 905.264343 217.100327 255.354843 219.104904 97.465851 219.116791 218.636139 231.116989 75.994202 232.111374 130.32782 233.132523 131.227051 234.128311 1090.712524 234.137741 37.330868 243.114365 28.442133 246.12233 32.573109 246.127716 109.709518 247.135681 76.573105 248.145706 86.142197 250.159058 63.283573 260.141449 458.114563 260.148193 85.004578 262.160461 392.048248 285.154266 36.308475 286.159637 108.687485 287.165009 83.130234 288.175171 84.161316 304.168793 57.707413 316.204193 114.606049 329.215179 50.477692 342.222565 1874.925049 344.17038 27.944584 344.208099 36.859436 344.237946 17529.814453 344.260132 131.831772 345.21347 32.405899 345.229553 32.666157 345.255005 51.221363 345.265564 33.803822 362.113861 54.579311 362.170807 41.299309 362.221008 67.413002 362.23175 48.997025 362.248199 41903.039062 362.271515 741.401306 363.234955 61.932934 END IONS BEGIN IONS TITLE=CCMSLIB00016269853 PEPMASS=326.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Asobamast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCCOC(=O)C(=O)Nc1nc(-c2cc(C)no2)cs1 INCHI=InChI=1S/C13H15N3O5S/c1-3-19-4-5-20-12(18)11(17)15-13-14-9(7-22-13)10-6-8(2)16-21-10/h6-7H,3-5H2,1-2H3,(H,14,15,17) INCHIAUX=IKYTUOHXXXPNOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269853 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269853 SCANS=5988 43.017708 100.166496 44.979473 760.789856 45.033878 1962.804199 53.997482 198.878159 56.979206 383.929016 59.990089 83.067421 68.013046 92.17997 69.009125 55.920155 69.974556 200.176819 69.992157 196.59938 70.994911 4723.742188 71.002502 89.527206 71.02507 57.566944 71.924156 17.543175 73.026756 65.447548 73.066666 217.801559 78.034309 68.504295 81.007797 2903.332031 81.01667 83.479225 82.028648 188.004272 84.974876 241.944366 85.00988 136.87706 85.968857 108.522507 96.985321 2466.523926 98.005882 224.017365 98.985374 43.238194 110.006081 46.440296 111.984207 351.74762 111.988747 31.10004 112.020805 143.776947 113.015289 29.893183 124.979767 1783.134888 126.99733 246.891861 134.036911 72.642197 138.996185 3326.504395 139.004227 43.285511 139.009796 33.282421 140.991562 100.2565 142.990372 87.580139 150.995636 743.457642 152.975204 23041.761719 152.987396 973.416565 153.012939 67.631508 153.758041 15.594728 153.972595 146.604813 154.970825 443.475739 155.027161 38.374035 157.144974 10.80673 166.008301 103.947311 166.990448 1501.035889 167.007248 94.998474 167.986374 92.91806 168.987839 57.189644 170.985947 2399.079834 171.981171 31.063713 180.023056 269.681732 197.003128 38.557392 208.017654 10950.819336 208.029663 125.864609 END IONS BEGIN IONS TITLE=CCMSLIB00016269854 PEPMASS=482.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pranlukast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1 INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32) INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269854 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269854 SCANS=5989 53.285179 43.916019 55.017567 457.672211 62.016006 88.700645 65.038536 1798.691162 68.073509 15.598598 68.997383 51.766357 77.0382 158.858719 79.059341 57.330635 87.639709 68.200165 91.054062 30465.658203 91.065529 246.625931 91.337219 13.235372 91.959312 13.709123 92.353699 23.542463 93.010239 20.272579 93.033653 2951.905518 95.05011 294.023346 103.054535 648.487976 104.049576 99.620872 105.034126 184.163788 105.046417 90.552986 105.070992 102.264572 111.044075 351.459686 116.049408 239.622284 118.038086 60.41552 119.049194 7132.974609 119.057404 71.723091 120.043869 1894.816528 120.058342 69.332077 121.028282 32105.382812 121.348221 24.012367 121.355141 10.337182 121.77594 13.598759 121.848846 18.083426 123.578041 48.060947 128.049286 494.759308 129.034668 102.355537 129.554489 54.462559 130.029465 102.822296 131.048141 111.776474 132.044876 84.369568 133.100601 823.478821 136.039658 200.740524 145.053391 82.880615 146.059738 399.826477 147.043823 32183.248047 147.830048 18.0716 148.012527 36.976334 148.03772 128.152725 148.189346 12.759345 162.018845 325.282532 167.084885 93.743675 172.039459 564.816223 175.039032 7077.965332 181.067169 64.745087 182.07341 55.042023 183.081451 83.908722 192.076553 83.622238 196.072845 198.335678 200.036819 244.277695 211.065781 39.813309 212.069458 87.179138 220.077423 112.512489 223.075912 237.329056 224.071381 284.016907 226.078262 90.777527 228.038956 63.470726 238.048126 155.762268 248.06955 343.79837 250.085312 45.542377 251.071136 536.800659 253.122177 1057.806641 253.141647 44.530354 256.042267 101.498756 261.126984 64.318604 266.081696 4466.191406 275.058838 46.183884 276.063965 595.114197 294.075958 3239.69458 294.090088 129.63559 294.099579 67.727859 294.680237 12.926214 304.071686 34.049786 305.061157 82.334068 306.146484 99.305573 306.153503 103.222031 317.130493 133.160385 334.156281 69.69751 397.165833 53.979183 398.174744 388.606964 425.161957 147.213974 426.170349 192.847061 436.166199 297.917175 437.153076 505.966614 439.154572 70.255402 END IONS BEGIN IONS TITLE=CCMSLIB00016269855 PEPMASS=405.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Altapizone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC(c2ccc(NC(=O)CCN3CCC(c4ccccc4)CC3)cc2)=NN1 INCHI=InChI=1S/C24H28N4O2/c29-23(14-17-28-15-12-19(13-16-28)18-4-2-1-3-5-18)25-21-8-6-20(7-9-21)22-10-11-24(30)27-26-22/h1-9,19H,10-17H2,(H,25,29)(H,27,30) INCHIAUX=JQUDBRIUEIAJNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269855 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269855 SCANS=5990 42.034668 387.18045 44.050823 2264.213623 44.055809 186.897293 70.065704 9858.661133 70.074387 371.207489 71.063347 121.355331 77.038544 106.46357 82.065781 228.19426 91.054604 1933.869873 103.054626 2414.783447 105.069054 83.455948 116.062691 495.111603 129.071533 165.8582 131.085678 4557.422852 131.095367 89.0811 174.127808 20353.839844 174.140442 119.995033 175.115463 22.639595 END IONS BEGIN IONS TITLE=CCMSLIB00016269856 PEPMASS=351.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=51123-83-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(N)c2cc(S(=O)(=O)c3cc4ccccc4cc3)ccc2n1 INCHI=InChI=1S/C18H14N4O2S/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)25(23,24)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H4,19,20,21,22) INCHIAUX=GBVQWZXJDIIUCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269856 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269856 SCANS=5991 43.030659 299.442017 68.024971 179.964706 91.041641 685.959473 93.057808 771.391724 93.06636 116.546715 101.025513 162.608337 105.042694 128.721085 106.052094 476.132538 115.029922 481.326538 117.045433 379.473145 118.052681 11815.551758 119.060661 870.591064 128.062408 3281.490479 129.070511 98.721169 130.038483 83.435715 131.04628 83.550903 132.056381 120.71994 133.04126 148.203995 133.06308 679.91687 142.040024 646.868103 143.047668 2065.55542 143.055862 81.512177 145.06485 131.149155 148.074097 1929.457642 148.091553 53.598389 155.059921 62.388451 158.034363 308.685486 159.067184 1540.168457 160.030762 80.51223 160.074249 25936.873047 160.089371 135.755219 160.985107 41.020954 161.057617 58.652725 161.244263 21.58289 175.060364 261.589905 176.068436 935.127014 205.99733 111.664101 206.002502 513.971436 208.043091 672.138916 334.065063 432.643433 350.9552 69.543999 351.091492 40883.761719 351.112732 415.946655 352.03067 39.877129 352.079346 328.739166 353.085999 745.862305 353.997101 37.143719 END IONS BEGIN IONS TITLE=CCMSLIB00016269857 PEPMASS=344.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ipsalazide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CNC(=O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1 INCHI=InChI=1S/C16H13N3O6/c20-13-6-5-11(7-12(13)16(24)25)19-18-10-3-1-9(2-4-10)15(23)17-8-14(21)22/h1-7,20H,8H2,(H,17,23)(H,21,22)(H,24,25) INCHIAUX=CQSRTOJJBONKMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269857 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269857 SCANS=5992 75.023293 225.886414 91.017799 373.10083 103.017883 257.257202 104.027084 338.442017 119.012077 356.977814 119.023239 671.736023 119.038284 85.70211 139.05278 633.822998 141.069916 88.876755 146.025528 98.442215 147.018173 114.212639 167.048065 62.18832 167.062439 290.479919 195.055908 79.881805 197.069458 100.64875 223.05101 352.976471 251.045273 3977.813721 269.056061 178.108902 END IONS BEGIN IONS TITLE=CCMSLIB00016269858 PEPMASS=331.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8425838 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CC(Oc2nc(N3CCNCC3)nc3ccccc23)CC1O INCHI=InChI=1S/C17H22N4O3/c22-14-9-11(10-15(14)23)24-16-12-3-1-2-4-13(12)19-17(20-16)21-7-5-18-6-8-21/h1-4,11,14-15,18,22-23H,5-10H2 INCHIAUX=VXCIAOFJRBBRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269858 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269858 SCANS=5993 41.039913 156.13443 43.055195 422.199402 44.051029 778.904419 53.039391 132.121689 55.055042 941.736267 58.067619 108.404312 65.039299 71.836044 70.029648 323.237152 70.065773 8180.578125 70.071175 116.010155 71.061722 95.356468 77.038773 279.94873 78.03437 116.46814 83.050446 275.390503 87.092484 238.393463 90.034012 503.283051 104.04998 106.624191 105.032898 76.083672 116.050529 318.120819 117.044136 535.926086 118.06427 118.91584 119.061195 117.30172 120.044487 436.236298 132.044205 896.614075 143.059204 64.332535 144.04454 905.223083 144.053894 138.58812 145.039658 6319.222168 145.049332 124.925873 145.056854 73.423286 145.07663 59.128769 146.059738 2021.267212 147.055084 198.373032 158.071808 82.125244 159.056747 67.339874 162.066757 2867.841797 171.055405 2084.730957 172.087341 156.722595 186.066879 387.437561 188.052399 17.234015 188.082077 20892.234375 188.092117 157.862976 188.098877 28.798681 189.077179 108.423439 214.097168 1865.050293 215.092102 99.878464 229.102097 41.444592 231.112289 46.252254 231.124039 30438.855469 231.145523 67.095314 232.263672 15.897456 331.176453 438.486633 332.184052 39.819241 END IONS BEGIN IONS TITLE=CCMSLIB00016269859 PEPMASS=318.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163460 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1c(F)cc(N2CC(CN)OC2=O)cc1)S(C)(=O)=O INCHI=InChI=1S/C12H16FN3O4S/c1-15(21(2,18)19)11-4-3-8(5-10(11)13)16-7-9(6-14)20-12(16)17/h3-5,9H,6-7,14H2,1-2H3 INCHIAUX=HLSGLDUYMJPINH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269859 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269859 SCANS=5994 44.050564 210.154175 56.05056 2980.981689 56.057423 128.397003 77.039619 222.418777 97.041092 94.553192 103.054504 254.749756 104.04911 350.046204 111.047279 236.629669 117.056129 189.720428 123.047943 1545.106323 135.047729 165.124329 137.064041 251.129913 148.057877 164.011169 151.067429 2264.173584 165.08342 637.453979 177.080887 237.966095 183.055649 117.085663 231.059616 89.783966 238.098709 1039.799438 END IONS BEGIN IONS TITLE=CCMSLIB00016269860 PEPMASS=340.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163460 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1c(F)cc(N2CC(CN)OC2=O)cc1)S(C)(=O)=O INCHI=InChI=1S/C12H16FN3O4S/c1-15(21(2,18)19)11-4-3-8(5-10(11)13)16-7-9(6-14)20-12(16)17/h3-5,9H,6-7,14H2,1-2H3 INCHIAUX=HLSGLDUYMJPINH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269860 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269860 SCANS=5995 71.953957 109.0 340.070831 54.0 827.152893 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269861 PEPMASS=500.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-346086 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33) INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269861 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269861 SCANS=5996 249.054993 97.109528 419.134003 151.438782 437.144165 12.33124 500.165466 38.283733 500.172638 116.665337 500.180939 32.348568 END IONS BEGIN IONS TITLE=CCMSLIB00016269862 PEPMASS=478.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-346086 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33) INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269862 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269862 SCANS=5997 42.035694 63.528095 55.030407 190.933624 61.901775 16.991159 70.040176 185.912384 70.044685 96.738777 82.040649 4075.988281 82.047226 44.638851 100.051872 308.221436 111.066788 9838.709961 111.076233 135.528488 111.084686 36.853016 112.062332 106.515892 117.058197 27.755783 119.073624 34.020901 120.080963 107.528542 130.064728 58.669384 132.081268 82.661644 134.096268 30.351696 142.067932 31.183083 144.080795 340.442261 146.058197 17.601547 152.062241 191.867111 159.090729 39.058975 160.075806 92.714561 161.104706 64.21096 162.091034 22.844143 180.062759 51.829304 181.067291 12.631574 182.086929 15.43689 183.056686 16.239456 185.072174 42.269882 201.051804 954.674072 202.147583 10.584126 206.060425 13.540576 213.111542 13.153292 221.058121 95.828003 229.04422 71.232666 229.108795 52.412823 231.061707 96.026253 233.062805 44.152809 246.075455 58.643337 249.052292 5787.016113 249.09288 21.685976 250.063293 138.24324 337.133881 54.103676 349.133331 58.931534 357.135223 84.687813 362.135559 60.521259 368.126404 182.65802 382.140717 382.302887 389.147858 483.961639 389.165375 48.033001 396.133942 42.727154 396.144714 91.644577 397.144379 24.894901 397.15332 143.595261 408.407837 12.272341 408.749512 16.391838 409.041016 34.00132 409.076233 46.87225 409.088928 16.912935 409.135681 34.539688 409.152344 30816.378906 409.171143 61.722267 409.176971 212.763596 409.239868 28.667206 409.448944 28.14315 409.845734 16.053516 410.139313 16.025568 410.690338 19.595787 411.493469 21.349382 458.180054 13.352861 476.169525 75.540909 477.170929 12.959742 478.18573 872.780396 479.194427 25.400276 END IONS BEGIN IONS TITLE=CCMSLIB00016269863 PEPMASS=507.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bemcentinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2 INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36) INCHIAUX=KXMZDGSRSGHMMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269863 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269863 SCANS=5998 72.080879 270.96347 91.054451 93.364822 117.070267 39.327843 123.067223 28.532801 124.113197 52.69413 130.065277 70.790939 131.086304 53.285751 141.071533 105.408585 142.064713 14.272949 143.073318 73.582619 155.084869 161.609421 158.090637 60.936222 158.097107 327.851715 168.077896 56.771931 183.106079 33.862362 185.106827 71.748825 200.118073 73.808243 253.128189 28.87784 408.192841 286.683563 419.1987 74.958488 436.224945 4173.586426 438.240387 42.71405 507.298676 2391.053955 507.325653 24.037951 508.293549 111.744713 END IONS BEGIN IONS TITLE=CCMSLIB00016269864 PEPMASS=459.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorglumide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28) INCHIAUX=IEKOTSCYBBDIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269864 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269864 SCANS=5999 39.023823 221.253876 41.040016 1431.921631 43.055569 5057.612305 43.060989 72.329605 56.05032 2727.555908 71.086472 3538.986816 83.982826 52.100262 84.044762 37045.542969 84.055038 264.034698 85.028648 467.125854 85.041092 126.783951 88.112511 8675.616211 128.003433 90.873779 144.9608 1876.278687 146.95961 404.730621 156.173538 246.875931 158.19043 50438.160156 158.205566 410.333893 162.971039 450.321045 172.955627 50817.40625 172.969513 842.842346 173.883377 22.962133 174.132523 21.645153 174.162582 14.303643 174.952744 12760.541992 174.965652 414.383636 189.982101 292.343658 191.978668 167.394135 227.998108 1368.960205 255.99379 787.994507 274.003326 2918.710449 276.00119 1019.096313 END IONS BEGIN IONS TITLE=CCMSLIB00016269865 PEPMASS=481.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorglumide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28) INCHIAUX=IEKOTSCYBBDIJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269865 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269865 SCANS=6000 66.565956 89.0 79.055367 130.0 147.045288 96.0 323.985443 112.0 481.165894 57.0 1099.313599 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269866 PEPMASS=365.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=radicicol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3 INCHIAUX=WYZWZEOGROVVHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269866 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269866 SCANS=6001 55.054546 78.907944 67.053841 288.700531 91.05468 88.932076 95.085663 247.637054 121.064575 95.635651 126.992996 43.468655 154.989029 315.968018 163.039047 59.199329 169.005142 88.820984 173.022583 45.225349 191.033936 65.540222 196.999191 425.582245 200.995636 119.649696 210.979935 98.51442 224.995804 350.162231 227.01004 173.7491 249.036789 54.539124 252.993835 65.4058 263.013824 42.927109 278.030304 41.479252 END IONS BEGIN IONS TITLE=CCMSLIB00016269867 PEPMASS=390.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Indibulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H16ClN3O2/c23-16-7-5-15(6-8-16)13-26-14-19(18-3-1-2-4-20(18)26)21(27)22(28)25-17-9-11-24-12-10-17/h1-12,14H,13H2,(H,24,25,28) INCHIAUX=SOLIIYNRSAWTSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269867 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269867 SCANS=6002 78.034149 115.884346 89.037804 270.090057 96.043167 286.873932 98.999313 95.386459 121.039604 4492.461426 121.051643 91.038719 125.015167 17155.677734 125.023155 70.875343 125.027588 309.197723 125.463638 19.121256 125.68557 31.952217 126.14193 17.66766 126.318314 34.614677 127.012039 1754.19519 240.058792 85.551819 268.052124 4220.416016 270.059418 24.891569 END IONS BEGIN IONS TITLE=CCMSLIB00016269868 PEPMASS=405.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL24981 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1 INCHI=InChI=1S/C19H25ClN6O2/c1-28-17-4-3-14(20)13-16(17)26-11-9-25(10-12-26)8-2-6-22-19-23-7-5-15(24-19)18(21)27/h3-5,7,13H,2,6,8-12H2,1H3,(H2,21,27)(H,22,23,24) INCHIAUX=NNPHPGSVPQWUHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269868 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269868 SCANS=6003 39.023731 152.646896 41.03907 173.449097 56.049667 584.78302 70.065132 1470.359131 78.03334 147.627365 79.029022 796.78595 80.050461 126.385353 82.065247 117.333076 84.080429 198.342545 94.04026 407.220032 106.039833 17621.201172 107.035866 71.743416 107.060524 1002.069336 107.069664 110.819908 108.05574 313.027527 117.043907 66.448547 119.061577 43.310574 121.050331 114.832199 133.050964 1431.911987 133.063354 65.982574 134.034958 2709.191162 134.052307 30.888422 134.07132 4297.689453 136.087631 176.940445 149.085617 86.697319 151.061249 30154.767578 151.07254 167.675415 151.076752 33.496685 152.046036 1085.199829 152.07756 106.544777 152.103989 92.690842 160.0755 117.375679 161.083649 268.290009 164.082123 89.017166 168.019562 193.708023 179.063644 82.838913 179.092773 59303.582031 179.109451 315.501617 179.115662 39.806644 179.480576 32.625462 179.806488 14.821838 180.053787 35.211193 180.265457 38.022961 180.381271 15.954818 181.808121 25.080233 196.052231 101.048691 224.073212 170.38681 227.095337 189.837662 239.093765 578.218994 241.093613 223.080017 267.125702 793.240234 405.17981 2703.941895 END IONS BEGIN IONS TITLE=CCMSLIB00016269870 PEPMASS=379.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Florfenicol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1 INCHI=InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) INCHIAUX=AYIRNRDRBQJXIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269870 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269870 SCANS=6005 46.968552 123.0 129.06636 115.0 132.053192 177.0 134.05986 106.0 136.974228 87.0 164.029816 65.0 210.057587 120.0 210.078064 41.0 212.05867 77.0 243.002625 376.0 293.921509 93.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269871 PEPMASS=358.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Florfenicol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1 INCHI=InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18) INCHIAUX=AYIRNRDRBQJXIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269871 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269871 SCANS=6006 82.944794 104.0 103.052795 334.0 104.063797 152.0 116.056282 101.0 127.05265 49.0 130.063919 208.0 132.058853 193.0 135.007141 24.0 170.060455 94.0 189.012863 87.0 206.036041 354.5 208.032013 82.0 210.055313 105.0 241.005524 398.0 243.000183 143.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269872 PEPMASS=591.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1341224-83-6 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1 INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40) INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269872 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269872 SCANS=6007 362.198486 92.31002 591.228943 2348.283936 591.256958 19.020226 END IONS BEGIN IONS TITLE=CCMSLIB00016269873 PEPMASS=569.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1341224-83-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1 INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40) INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269873 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269873 SCANS=6008 56.049919 39.862362 68.049545 1108.927124 68.057762 76.161095 70.065109 731.009888 80.049057 64.234146 82.065201 160.325394 83.060692 50.291203 84.080544 37.715927 87.091293 448.489288 94.066315 94.995338 96.080582 436.126892 97.075111 84.76165 99.091255 71.842293 106.065117 69.297226 108.080788 1785.93042 108.094368 19.501818 118.060173 32.24715 123.091019 49.004238 125.090843 22.025434 125.10733 6779.556641 125.118019 71.15667 126.104553 53.083458 134.097031 54.9702 137.105728 36.237831 151.122437 77.984962 158.071075 25.383507 165.10318 53.845989 170.071274 66.200737 171.079193 164.344223 171.089294 85.704956 173.020981 648.278442 184.081757 92.929825 184.08754 406.549866 195.07901 625.976013 196.087921 25.026573 198.102219 4741.843262 202.046677 131.903122 208.086563 2243.947754 210.102463 9205.803711 210.117462 75.939827 210.126511 35.425171 211.095078 55.86565 211.165329 22.343115 211.391449 11.680321 221.095718 164.375732 225.112457 48.356091 230.042999 120.415955 230.04657 25.070511 234.101135 24.761408 235.111816 21.435537 236.109375 48.046349 236.118515 5787.85791 236.13237 73.092987 236.140015 47.049839 237.114883 41.71307 238.13324 228.234543 239.030655 16.561228 253.146545 90.484108 254.128464 1497.329712 305.176392 41.094124 316.120239 57.966347 316.13028 84.672066 322.186005 19.762779 322.201508 761.539856 323.209717 72.029846 336.133026 70.57605 336.142853 31.992758 340.213593 140.979538 354.143127 5125.759277 354.158234 73.811195 354.171204 16.527493 355.155579 59.996704 380.160828 32.102406 533.233704 23.853642 551.200623 37.867538 551.238159 6248.516113 551.26709 38.460945 552.272644 10.978016 552.300232 28.128712 553.221069 53.282143 555.235352 14.065645 569.248535 770.270325 570.245178 118.389359 570.257935 155.947998 END IONS BEGIN IONS TITLE=CCMSLIB00016269874 PEPMASS=392.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159547 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCC1CCN(CC2=Cc3ccccc3OC2)CC1)Nc1ccccc1 INCHI=InChI=1S/C24H29N3O2/c28-24(26-22-7-2-1-3-8-22)25-13-10-19-11-14-27(15-12-19)17-20-16-21-6-4-5-9-23(21)29-18-20/h1-9,16,19H,10-15,17-18H2,(H2,25,26,28) INCHIAUX=LIGPGHOCLNHZQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269874 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269874 SCANS=6009 43.0182 43.979977 82.0662 64.703278 91.054054 4312.291504 103.054771 136.669388 110.059616 94.902733 110.096107 86.326431 115.046814 66.385643 115.05381 9811.880859 115.061203 90.888695 115.066345 150.859695 116.018585 15.712428 116.069061 49.872696 116.402458 21.16054 117.070015 18978.742188 117.082298 194.315918 117.881821 12.495999 127.054199 1999.689575 127.122772 153.425888 144.059677 99.991745 144.900436 52.394608 144.990891 49.559555 145.04129 137.442062 145.053009 105.796295 145.064545 79287.929688 145.079254 477.302582 145.138748 29.806805 145.414337 23.280916 145.423874 40.945141 145.463242 22.724028 145.749023 21.673248 145.837891 43.436428 145.852219 13.28028 145.998734 14.233374 146.048645 18.839231 146.056625 31.958202 146.23732 22.426321 146.283539 11.641934 146.327942 34.558941 146.768005 43.035801 147.074219 65.067093 153.102509 174.305252 155.060287 286.683014 155.117615 68.112022 246.159698 90.117447 END IONS BEGIN IONS TITLE=CCMSLIB00016269875 PEPMASS=441.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GMC 1-169 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3ccccc3Nc3c2cc(OS(=O)(=O)C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C19H19F3N4O3S/c1-25-8-10-26(11-9-25)18-14-12-13(29-30(27,28)19(20,21)22)6-7-15(14)23-16-4-2-3-5-17(16)24-18/h2-7,12,23H,8-11H2,1H3 INCHIAUX=XKXPMSXRABANAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269875 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269875 SCANS=6011 42.033958 670.160095 56.049377 106.890533 58.064423 342.309143 69.057442 51.988338 69.195045 36.336929 70.064941 4465.495605 80.04821 83.734161 82.064972 1649.50293 84.080727 3139.346191 84.087013 100.160713 85.076042 275.65271 98.083183 41.575947 99.091431 1064.19751 119.059181 104.857277 154.064438 89.195534 168.06636 149.381195 179.061417 51.332836 179.069473 35.596928 180.067917 545.218872 181.075439 765.018066 182.061264 61.038727 182.084152 285.422943 191.060486 81.059937 195.068817 94.667442 195.079041 437.740051 208.089249 42.743919 209.070602 1830.899048 209.081192 70.877571 210.079163 1311.505859 210.096832 26.581841 211.078552 66.499634 221.073242 206.033844 222.096634 210.288574 222.103546 409.590302 223.086212 118.679649 223.110443 1202.619507 223.12439 39.85532 224.079208 60.934761 224.107132 67.21537 225.043854 30.096691 225.071838 34.306721 225.089325 13426.579102 225.107498 33.350361 234.101883 1107.62561 234.112473 55.403008 235.086655 159.684006 237.088821 137.579391 238.087494 66.950996 238.097412 6620.168457 238.112701 53.602386 249.089142 72.453255 250.09787 2549.845947 251.092957 43.132919 251.105133 14421.80957 251.137939 12.794245 251.452255 26.059914 251.910843 21.866299 252.662735 43.203739 260.115723 121.305038 264.111389 441.358002 265.124908 53.745697 276.113525 1367.732422 293.132019 71.444244 293.140228 156.719025 293.149719 64.534073 305.141083 80.830978 307.156006 621.045593 308.163025 4470.756836 309.191711 21.925968 320.099457 65.790253 384.062134 3801.998779 410.077789 457.200562 440.888885 10.739166 441.119873 3547.969971 441.138672 30.340879 441.155914 40.45826 443.114716 98.35276 END IONS BEGIN IONS TITLE=CCMSLIB00016269877 PEPMASS=511.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Altiratinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269877 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269877 SCANS=6013 41.039024 615.275024 69.033409 3805.640625 94.052597 452.667419 95.012222 102.733437 110.041252 108.282608 133.046417 368.892181 139.035461 70.990799 148.019318 333.132751 160.055588 749.756775 188.050537 2042.685059 188.067917 26.574791 206.060669 5350.182129 238.079193 1232.550903 239.062637 118.108444 264.058868 663.775085 288.093079 183.087952 306.104645 5726.694824 315.05603 372.814575 332.08429 4905.407227 332.096039 158.355499 333.072601 28.791412 357.116882 35.093575 358.07782 536.229614 380.104095 90.654655 382.100922 606.567688 400.110443 1826.547363 443.132233 4354.273438 444.113861 142.081223 469.110596 97.371445 493.146942 1194.470459 511.158264 5598.663086 511.195923 53.399475 END IONS BEGIN IONS TITLE=CCMSLIB00016269878 PEPMASS=533.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Altiratinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1 INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34) INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269878 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269878 SCANS=6014 378.103638 181.023529 533.120239 52.711113 533.1427 444.063385 END IONS BEGIN IONS TITLE=CCMSLIB00016269879 PEPMASS=393.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CI-949 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)n(-c1ccccc1)c(C(=O)Nc1n[nH]nn1)c2OC(C)C INCHI=InChI=1S/C20H20N6O3/c1-12(2)29-18-15-11-14(28-3)9-10-16(15)26(13-7-5-4-6-8-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27) INCHIAUX=JPTSIWRGXIZEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269879 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269879 SCANS=6015 77.038635 657.875854 90.033432 92.543213 92.02607 257.888245 104.048973 409.200775 105.032997 881.278809 107.048622 168.086426 112.025154 636.629761 117.021538 143.988953 130.028107 286.625732 132.043625 246.833649 135.044632 276.762177 145.04068 175.809616 160.040298 268.765411 167.072571 856.785095 175.052185 82.953217 180.078278 133.992859 195.068588 1087.74646 206.061111 94.946068 207.070358 243.294998 209.083801 301.657562 212.10965 138.848602 223.062363 1056.115967 225.078751 228.966858 235.087692 85.402863 237.117279 128.892136 238.070282 63.93502 238.086426 8044.418945 240.331787 36.96751 250.08786 297.307159 251.058899 570.30365 253.097321 787.151917 263.06665 118.241066 265.101105 53.482132 265.110931 95.467834 266.081329 14947.280273 266.101715 167.807007 278.092834 321.345032 290.119904 85.751785 291.088226 156.697861 291.122986 149.647171 308.127747 577.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016269880 PEPMASS=276.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=95999-12-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C1CCc2c(cccc2OC)C1C INCHI=InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3 INCHIAUX=BTOJYCTUJJHANF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269880 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269880 SCANS=6016 36.45113 77.873604 38.015583 120.604294 39.023479 183.604523 41.03891 471.274597 43.018612 66.591415 43.054317 338.702972 55.053768 231.417542 57.070053 165.05954 59.048706 167.324814 60.080788 575.339478 60.263138 77.216682 65.038902 275.939484 67.054352 1054.731201 77.038948 1491.827515 79.053719 851.791382 90.047569 146.954422 91.053993 9072.916016 91.063705 113.670998 93.069603 556.841003 102.127647 1420.231201 103.054024 2942.392822 105.043999 242.87236 105.070114 5263.673828 107.049232 1890.729004 108.723839 34.742176 115.054367 2525.510742 115.069023 42.670372 117.069992 4593.22998 117.079659 88.105385 118.040443 215.294067 119.049309 811.199341 119.086472 545.007507 121.064911 11145.583984 121.0755 60.424149 122.128403 31.445541 127.055214 461.300873 128.0616 4358.820801 128.075165 126.588806 129.063156 37.646782 129.080673 37.538128 130.078659 479.681458 131.049026 4953.63623 133.064529 3425.844971 135.080048 1364.902832 141.069702 674.860291 143.085449 1650.338867 144.058426 521.119324 145.065125 7422.142578 145.092194 57.935757 146.072388 8102.624512 146.084824 17.771046 147.111481 25.410845 155.059372 144.959305 156.064743 79.430298 158.072815 1317.129272 160.087784 10556.191406 160.105453 57.493294 173.095871 812.388855 175.11171 41699.5 175.126892 149.727463 END IONS BEGIN IONS TITLE=CCMSLIB00016269881 PEPMASS=314.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Xenysalate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOC(=O)c1cccc(-c2ccccc2)c1O INCHI=InChI=1S/C19H23NO3/c1-3-20(4-2)13-14-23-19(22)17-12-8-11-16(18(17)21)15-9-6-5-7-10-15/h5-12,21H,3-4,13-14H2,1-2H3 INCHIAUX=HLDCSYXMVXILQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269881 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269881 SCANS=6017 44.049694 450.595734 45.034515 112.368851 72.08065 927.532532 74.097282 139.282867 100.112198 1825.939453 115.054276 422.018219 118.122765 2548.688232 141.069885 1416.623047 169.064804 160.886948 197.059982 2399.161133 241.086456 463.408661 END IONS BEGIN IONS TITLE=CCMSLIB00016269882 PEPMASS=604.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=64854-64-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-] INCHI=InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40) INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269882 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269882 SCANS=6019 134.095871 3773.3125 136.074799 1296.984741 207.113297 309.715729 219.110519 216.707535 235.109436 532.700012 238.893906 10.770932 293.134705 72.519745 313.156555 230.688858 453.215759 206.203857 END IONS BEGIN IONS TITLE=CCMSLIB00016269883 PEPMASS=626.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=64854-64-4 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-] INCHI=InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40) INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269883 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269883 SCANS=6020 109.048561 125.922241 122.046722 11.275683 123.053253 51.405361 181.083801 86.876068 201.837326 25.656 271.107178 82.922958 287.12384 220.444809 419.165527 142.629791 447.201843 1269.549927 455.212677 139.820801 492.220947 253.404892 518.23999 353.094727 532.255005 21.435497 536.266418 12.324551 561.834534 28.257505 562.263916 7196.09375 562.294678 222.442551 562.322449 14.53924 564.65509 23.685116 611.237244 156.165939 626.263916 2406.644531 626.283813 122.239677 END IONS BEGIN IONS TITLE=CCMSLIB00016269884 PEPMASS=481.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CE-224535 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(O)Cn1c(=O)cnn(-c2cc(C(=O)NCC3(O)CCCCCC3)c(Cl)cc2)c1=O INCHI=InChI=1S/C22H29ClN4O6/c1-33-13-16(28)12-26-19(29)11-25-27(21(26)31)15-6-7-18(23)17(10-15)20(30)24-14-22(32)8-4-2-3-5-9-22/h6-7,10-11,16,28,32H,2-5,8-9,12-14H2,1H3,(H,24,30) INCHIAUX=FUCKCIVGBCBZNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269884 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269884 SCANS=6021 39.022427 141.013763 39.027035 10.130197 41.039021 631.289185 43.019188 65.928398 43.054543 245.615463 55.01749 33.710392 55.054504 488.926331 57.033291 117.815727 67.054337 8391.289062 67.062477 153.982803 69.069847 146.758774 71.049171 6100.510254 71.059113 95.01062 77.038353 58.854156 79.054062 291.167145 81.069855 1709.78186 81.082024 65.660362 82.027992 168.501221 90.033928 60.648922 91.053848 75.366203 94.077415 48.920467 107.085266 361.704041 109.06813 31.653385 109.101059 4922.024414 109.110977 80.41185 122.999825 4074.255615 123.994278 834.668945 124.014816 30.309031 124.992546 146.318436 125.01326 68.316582 139.990143 66.70533 150.99437 650.887695 151.007477 158.209595 153.021133 42.164028 154.00412 101.046562 154.993256 17.296768 169.016876 72.937561 172.052719 62.43346 178.017014 59.374931 179.001068 2723.331055 179.984695 556.539673 181.014603 125.098785 181.981476 45.297127 181.999786 92.791908 206.995331 174.152664 222.991745 68.791153 226.019516 46.385494 250.000778 884.095459 251.031982 116.494026 251.997543 226.797882 252.017105 251.544357 254.016586 71.004684 264.016663 99.724442 265.024048 119.053017 267.02832 357.726227 276.017273 42.161201 278.011902 61.684784 278.031128 121.696838 279.027161 50.517597 305.042725 224.685593 306.02771 730.139587 308.026794 113.28743 308.045349 75.819778 320.04541 128.418991 323.054382 3024.697754 325.050659 669.496277 337.07016 447.312958 337.899719 27.142559 337.924744 29.389198 338.035431 47.66153 338.05365 24391.125 338.079407 153.549469 340.066101 163.432938 341.982758 28.537554 355.080048 61.00293 413.135559 44.837112 431.148773 984.594666 433.13974 116.858261 445.160278 92.97612 463.171722 642.925171 465.16272 43.539604 1136.760254 14.070805 END IONS BEGIN IONS TITLE=CCMSLIB00016269885 PEPMASS=300.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pentiapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3ccccc3Sc3nccn23)CC1 INCHI=InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3 INCHIAUX=FACMWMBWGSPRKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269885 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269885 SCANS=6022 42.024082 1555.03186 44.04147 282.645142 44.97123 278.987152 53.032021 69.758049 54.027355 101.025276 56.043465 1014.458252 56.521553 37.775791 58.059128 3530.121826 67.037598 233.695694 68.032211 114.799561 69.040443 619.670105 70.061081 605.358337 71.985626 250.091522 77.036011 570.641174 79.050232 59.970409 80.046394 154.731537 81.041954 432.634857 81.053665 97.485336 82.062248 1099.998413 83.058556 662.4599 83.070168 179.000565 84.053993 147.484848 84.078453 2512.401367 84.08577 72.546677 90.043495 70.257759 91.051643 182.617477 92.047577 151.445847 94.038513 74.498863 95.046837 85.358475 97.074463 165.258453 98.003838 132.020142 98.068787 158.617661 98.081841 821.99469 98.999947 268.820923 101.105576 103.680573 104.047539 552.347717 106.99295 69.361244 108.003609 197.961792 109.009331 757.616089 109.074295 392.992432 110.069717 282.454071 116.049538 356.126465 117.056839 1836.296021 118.051636 73.412079 118.064697 99.229134 119.060478 137.455963 121.011017 477.946655 125.014793 118.238083 128.047684 68.270584 129.042145 90.62561 129.057693 129.623169 130.063766 176.619034 134.005615 564.235046 136.021545 644.627319 142.05307 138.386185 143.059402 333.297363 145.075287 332.072723 146.006653 198.828705 148.021454 2173.592773 149.023209 126.162086 150.036255 278.474854 151.098373 91.512924 156.055771 81.065826 156.067505 168.769775 158.085938 89.544159 160.0215 275.864563 162.038055 138.713333 168.054428 40.50832 168.067642 54.581604 169.063416 108.40374 170.072067 199.234833 171.091644 64.172302 172.085922 177.727036 173.016693 196.66188 175.023361 72.836334 175.032639 2077.559814 176.050156 109.94117 177.027756 141.323563 182.071274 62.518631 183.076599 189.185883 184.086288 843.874573 185.098541 84.120033 186.102097 457.155914 187.033539 199.728882 188.022766 78.726173 188.040726 41.363392 189.04837 1070.894165 190.042419 74.316254 197.082855 219.388794 199.032089 74.143982 199.095184 116.397545 200.029251 156.681931 200.117935 494.840424 201.045685 68.946426 202.043762 2368.584717 202.063644 38.865826 208.072006 138.838638 209.083221 312.555359 210.089294 1316.13562 211.097992 9604.694336 211.112137 206.728317 211.118637 51.963203 214.045303 253.962265 215.04158 198.841232 216.059082 1312.16333 225.111038 83.63195 226.041992 94.310028 229.05719 64.355339 232.089737 481.665405 237.113159 1766.381348 241.053314 136.228729 243.070267 13480.636719 245.065994 345.826935 257.085815 135.623657 268.156006 364.914001 269.085541 1827.862183 298.110901 68.924576 300.128052 2013.833618 END IONS BEGIN IONS TITLE=CCMSLIB00016269886 PEPMASS=363.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DEXETIMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1 INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27) INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269886 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269886 SCANS=6023 39.012943 54.18721 51.01582 107.31546 55.048748 137.195847 56.04324 250.662537 63.01796 186.100098 65.033958 3601.676758 65.039757 203.044754 67.037941 332.277374 67.042534 42.846256 69.052261 177.690979 71.046196 63.624027 80.046608 550.33252 82.007996 41.675945 82.062256 12570.807617 82.073212 88.650703 82.843674 13.278502 84.078598 1609.130005 90.962662 113.095169 90.983521 58.2043 90.997742 120.617897 91.014816 111.514877 91.026123 132.61998 91.032967 158.455841 91.04303 172.978058 91.052612 145514.46875 91.063728 3866.613037 91.328995 449.454559 91.334961 425.936859 91.432518 70.86937 91.461937 18.081503 91.608543 13.684733 91.766586 19.455385 91.81694 22.28413 91.902473 15.017202 91.910278 37.476562 92.034157 13.35257 92.070122 74.082993 92.189766 15.687902 92.213898 39.10149 92.224907 41.025341 92.312775 19.034277 92.854538 22.573135 97.08606 67.841591 98.094818 1295.789795 98.104683 61.816647 105.069611 378.871918 106.068581 153.869781 117.069809 333.255463 118.063644 110.286263 119.072693 53.67931 120.081787 433.140808 132.080444 1496.167969 146.095551 272.066681 160.112564 857.440002 169.100571 209.851486 172.111191 531.371399 174.127167 2028.339966 256.133118 391.034027 271.137207 81.810112 271.144775 1037.018311 272.142578 37.429741 363.206848 31915.615234 363.22876 331.909607 364.130493 45.278374 364.61142 17.720028 365.44577 23.840527 END IONS BEGIN IONS TITLE=CCMSLIB00016269887 PEPMASS=289.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tetrazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc(Cl)c2 INCHI=InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3 INCHIAUX=IQWYAQCHYZHJOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269887 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269887 SCANS=6024 39.012325 83.552841 41.029175 220.755539 53.031811 448.617798 55.048168 160.711761 58.023026 90.106995 65.034569 125.78363 67.04969 628.180847 70.060158 66.54715 77.034691 525.19397 79.051155 1220.276367 81.067123 2461.231445 81.073563 64.204567 82.061859 117.4851 91.051605 466.486237 93.068069 129.090652 95.083099 212.446518 110.095291 191.349197 117.056503 523.681824 120.080872 60.858765 125.016586 446.628082 130.064362 186.753647 139.017654 70.496536 142.076111 38.592216 143.060165 180.532562 143.073059 168.143845 147.068268 201.475998 150.01091 99.289185 154.042496 754.752686 154.066147 102.225281 156.079376 206.368378 156.091827 33.356205 164.022202 150.900269 164.0298 128.332504 165.072037 59.807514 167.011139 98.753952 167.072784 121.019691 167.086655 52.333092 168.079758 430.412903 170.097473 159.110153 172.061676 118.964821 178.041153 500.39325 180.021927 169.67485 180.082199 261.68692 182.018021 40.896118 182.037842 401.18927 182.08316 265.666779 182.098129 127.748116 183.103775 205.353943 185.109268 166.029617 188.02742 62.472462 190.039413 169.267578 193.087067 83.692474 195.065399 54.381851 196.111008 231.757721 197.107269 855.622925 197.120529 1113.811768 199.086761 97.314865 200.092819 182.068985 203.04155 157.400055 204.059982 264.483002 208.110138 149.885193 211.086227 218.032364 211.124786 71.622391 213.102768 465.181183 216.056961 120.895302 217.065033 153.031052 225.102829 1651.908691 225.139343 924.82019 225.153992 36.670029 230.074036 160.311554 232.088989 1427.759766 233.083786 95.831306 235.062622 719.495972 244.08931 162.215225 246.091537 207.526688 247.06337 118.257713 253.133911 2349.754883 255.151001 60.86272 260.108246 24.80397 261.068634 119.101845 261.079529 742.143433 261.099792 96.259682 261.11618 1187.831055 261.129852 39.295666 289.096161 199.042435 289.110382 12501.738281 289.975128 16.424103 290.606628 10.91873 END IONS BEGIN IONS TITLE=CCMSLIB00016269888 PEPMASS=570.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1096671 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N2CCN(C3CCN(c4c5nc(C(F)(F)F)cc(OC)c5c(F)cc4)CC3)CC2)c2ncccc2c1 INCHI=InChI=1S/C30H31F4N5O2/c1-40-21-16-19-4-3-9-35-28(19)24(17-21)39-14-12-37(13-15-39)20-7-10-38(11-8-20)23-6-5-22(31)27-25(41-2)18-26(30(32,33)34)36-29(23)27/h3-6,9,16-18,20H,7-8,10-15H2,1-2H3 INCHIAUX=SZPYUJIVXAFIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269888 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269888 SCANS=6025 55.047962 59.026665 82.071472 24.967251 84.077866 29.003176 201.102386 321.117218 260.058716 37.101723 273.064789 1774.340454 284.177002 92.436142 299.079651 182.309036 325.095886 681.301941 325.108185 36.071144 325.115143 10.430276 327.095276 22.501732 327.111023 808.580811 327.126617 21.234776 328.108765 53.302448 328.12207 33.912975 370.151367 39.439846 570.246277 110.472649 570.252014 301.572693 571.308472 28.667856 END IONS BEGIN IONS TITLE=CCMSLIB00016269889 PEPMASS=445.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=931409-24-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1 INCHI=InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32) INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269889 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269889 SCANS=6026 39.012135 72.676262 41.028725 454.460388 43.04409 208.391006 44.004974 54.605293 44.040272 624.017212 55.01152 351.294739 55.047729 294.854919 56.043152 4413.166504 58.059814 689.154236 58.068138 37.552631 65.034195 248.023621 67.05011 624.899475 68.991982 144.778488 69.029465 112.290756 69.06546 2548.687256 72.07679 297.039948 77.03524 599.491699 77.041885 41.261143 77.04892 52.019093 79.051384 424.309662 81.066963 380.989716 84.079376 112.969688 91.022499 62.585171 91.040085 78.007912 91.051888 18833.857422 91.059082 157.142273 91.06427 62.529148 93.031319 54.436115 93.067596 499.211517 95.047508 1526.759155 103.052498 1622.971069 104.047966 444.490143 105.032196 2613.623047 105.042404 53.361443 105.068565 7767.286133 105.075981 93.59269 105.164185 33.650131 106.045883 66.84568 106.063423 1307.539551 107.048096 383.638855 111.042961 1293.45459 115.053383 1442.484009 115.062614 77.109291 116.04731 117.666054 116.05442 119.901199 117.068878 8964.589844 119.04908 67.372032 119.084755 6425.333496 120.080132 1074.301636 121.063889 1306.254639 122.96669 21.743803 123.043442 31304.101562 123.050819 85.076866 123.056686 174.726349 123.788452 22.255722 123.800621 32.317402 124.130486 30.781551 128.061722 158.229721 129.069107 2277.032959 130.067429 68.22538 131.070923 71.943062 131.084976 2129.731689 132.042206 70.135826 132.07901 75.854919 133.100586 836.216858 134.059219 478.210297 137.059784 216.519836 141.07045 101.416679 142.062546 33.234798 142.077118 1648.941528 144.055725 35.062317 144.093353 119.108643 145.100784 6749.171875 145.109695 119.243744 146.058807 244.99559 147.076965 63.440689 148.075516 1049.110107 149.059464 1963.324463 152.061661 47.342117 153.070618 52.044308 157.101318 11351.740234 157.115234 120.578468 158.133652 27.292583 159.106476 82.237762 159.116623 7127.056641 159.12738 87.103531 159.852829 22.060259 160.075409 539.293457 162.090561 362.992401 165.069977 534.838196 166.077255 2831.03833 166.086136 2391.068848 166.10347 39.868465 167.098648 53.176876 168.090027 270.491302 174.090744 51.595234 174.128296 1041.388916 175.098221 81.896286 175.109192 27.433828 175.123886 80.404411 176.107071 191.10788 178.077301 178.096909 179.085831 661.764648 181.1017 1899.040894 182.096909 2605.604004 182.115982 58.612747 185.095993 1468.635742 186.109329 60.895161 191.087784 53.414833 192.092484 44.925667 193.08905 52.215801 193.101074 816.18457 194.072693 1299.279297 194.092682 76.025681 195.119873 52.00444 196.119644 96.222885 202.122482 7768.222656 205.101837 147.281036 206.096069 576.793518 207.080948 832.841003 210.091629 1038.854614 211.099426 5858.798828 211.11171 58.52021 211.121155 50.689091 212.096863 263.282623 213.110931 88.618355 218.092972 78.724838 219.104355 58.53577 220.109528 121.04184 224.107498 444.51181 233.119278 73.256615 235.148209 6953.981934 236.154846 247.124481 238.12413 45.4063 245.133698 140.593185 252.176254 71.099747 262.159485 514.833618 263.145081 226.749954 280.16925 13424.668945 280.182007 37.16489 280.19281 32.370953 445.248993 174.438934 END IONS BEGIN IONS TITLE=CCMSLIB00016269890 PEPMASS=378.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol [CCS=186.849]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O INCHI=InChI=1S/C15H18F3N3O3S/c1-13(2,25(3,23)24)14(22,8-21-10-19-9-20-21)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3 INCHIAUX=NZEBWFSFYQECNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269890 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269890 SCANS=6027 43.008411 807.898254 43.019325 193.896027 46.987877 78.359535 56.031609 104.077538 57.063782 211.312256 59.043388 104.42086 62.9846 1083.87915 62.989117 100.568039 63.930542 11.313301 65.000572 517.690308 69.029518 228.148575 69.948601 77.646851 70.035797 24901.855469 70.041985 17.512705 70.04557 182.401657 70.279007 20.721931 70.343285 11.641198 71.032921 182.556519 80.997223 1686.82959 82.037117 3738.445068 83.044998 6281.252441 84.040474 99.979881 96.054031 75.305801 115.053391 31.462969 120.994293 110.024673 129.065399 54.18232 139.03389 38.986134 140.043747 147.855621 142.079315 601.020386 145.026382 756.885864 153.053131 67.88253 159.041229 1987.925781 159.04805 95.067139 159.061417 56.771801 159.078979 114.681229 161.076187 23.939098 163.030228 19.346546 167.064697 60.945084 168.07457 118.880478 173.003326 12.403983 173.020996 5208.632324 173.029343 385.112885 173.041138 18.429451 173.057831 78.089615 174.034882 43.575203 179.067886 219.106247 183.042191 41.400253 185.055725 78.641754 186.059128 62.314293 187.073654 541.838318 189.055298 33.503334 190.057846 68.281715 191.067459 1202.342651 196.052628 115.969421 199.0728 551.970154 209.077209 93.816971 211.07338 2354.615723 211.081848 92.698639 227.067398 462.547363 229.05867 45.278263 229.083664 2253.974854 237.071091 37.117737 247.08963 92.973106 247.097504 76.603279 256.069244 939.826294 256.079376 85.260078 278.108063 169.349747 280.105591 230.56871 287.07431 47.408665 289.059753 132.625153 289.071136 707.94574 289.080566 100.462189 291.068512 104.136955 297.109009 74.487144 298.10672 68.933556 298.115295 1929.58313 299.134674 39.247826 309.065491 33.522335 309.076599 148.205093 378.1091 2091.629395 378.129822 46.462036 380.101257 53.949913 END IONS BEGIN IONS TITLE=CCMSLIB00016269891 PEPMASS=411.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-707035 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269891 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269891 SCANS=6028 43.009022 74.175316 59.024117 40.246948 83.026512 1000.838196 89.036263 96.470703 109.021286 83.839844 109.043694 37089.851562 109.057022 163.065292 109.351814 26.366196 109.501259 11.611099 109.735252 11.770934 109.969604 27.22842 109.984589 54.027168 110.20842 26.531185 110.545197 25.000008 286.045837 139.201309 END IONS BEGIN IONS TITLE=CCMSLIB00016269892 PEPMASS=539.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nafiverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)OCCN1CCN(CCOC(=O)C(C)c2cccc3ccccc23)CC1)c1cccc2ccccc12 INCHI=InChI=1S/C34H38N2O4/c1-25(29-15-7-11-27-9-3-5-13-31(27)29)33(37)39-23-21-35-17-19-36(20-18-35)22-24-40-34(38)26(2)30-16-8-12-28-10-4-6-14-32(28)30/h3-16,25-26H,17-24H2,1-2H3 INCHIAUX=ZLFQARCCMWUSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269892 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269892 SCANS=6029 42.024891 171.939835 56.04385 418.061371 58.058933 218.72821 68.045135 500.045197 73.02449 4226.890137 77.035713 298.988098 82.050102 399.477631 83.058403 813.584229 84.077782 3462.156494 88.073769 912.616455 95.057762 85.310699 96.067863 296.713074 96.078789 1097.356934 97.074158 6954.259277 110.083099 1831.75647 112.098045 8242.765625 114.089035 86.215012 125.106209 988.441956 127.085068 332.279968 128.060577 500.295776 128.094162 817.251953 129.070023 853.060974 139.123032 2883.424072 141.072845 95.399117 143.1194 334.111877 153.070007 2652.116699 155.055664 210.258209 155.086121 135177.375 155.100479 4644.481445 155.116058 50.826073 156.126938 653.364746 157.133896 1282.906006 165.069916 1000.298279 181.101517 278.35437 183.080261 1594.397583 227.106674 30368.335938 310.167755 2109.162354 339.206299 17451.154297 341.204498 189.301254 355.202393 1218.264771 357.217072 2973.988281 539.289917 33538.460938 539.320435 251.645401 539.864502 11.731166 540.189331 25.018988 540.317566 107.546295 540.781433 46.85862 540.861206 22.200422 542.24707 38.677895 END IONS BEGIN IONS TITLE=CCMSLIB00016269893 PEPMASS=495.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLOCORTOLONE PIVALATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C INCHI=InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3 INCHIAUX=SXYZQZLHAIHKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269893 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269893 SCANS=6030 41.028801 283.263702 43.00771 169.435806 57.063774 12787.40625 57.072369 168.216766 57.359577 39.689373 79.048195 83.046021 93.066666 122.46019 95.083305 138.4832 107.084564 567.4823 115.075706 93.413712 117.069534 153.942932 119.084946 299.034973 121.063446 939.476074 135.079437 189.046021 143.085327 132.19603 145.065308 79.310173 145.101196 185.102631 147.080582 654.570435 159.082413 90.97699 161.094131 116.356644 163.111145 84.528763 169.077072 105.620796 171.079239 383.780487 185.097107 246.377838 187.07489 143.930511 191.086426 173.069489 213.089447 79.26461 223.113449 171.713745 235.113266 131.585831 261.126617 237.954437 263.142151 213.597336 268.123138 86.643806 271.088531 149.678772 275.143127 79.528763 277.160004 266.484558 291.173187 115.964577 293.153503 135.206635 320.173157 61.448227 321.165985 66.884956 337.176056 423.724426 373.154053 209.391617 END IONS BEGIN IONS TITLE=CCMSLIB00016269894 PEPMASS=477.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLOCORTOLONE PIVALATE [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C INCHI=InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3 INCHIAUX=SXYZQZLHAIHKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269894 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269894 SCANS=6031 41.027103 99.0 85.02758 91.0 109.099869 83.0 123.116966 95.0 124.093086 88.0 306.200165 120.0 431.352173 29.0 476.330841 84.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269895 PEPMASS=310.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Metipranolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3 INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269895 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269895 SCANS=6032 37.007366 51.123871 39.02298 151.660568 39.026669 43.306835 41.038742 322.663971 42.03447 71.122299 43.018169 236.720383 43.05418 447.099274 55.054737 70.861351 56.049416 5593.988281 57.045864 43.466297 57.070015 37.283539 58.06509 2801.275879 60.080647 64.98761 65.037781 80.481415 67.054436 325.595825 69.033607 90.761703 72.08094 2614.227539 74.059814 3670.796143 77.0382 65.342201 79.054138 882.54834 81.06926 279.213715 83.012772 152.929794 83.052406 34.583733 84.080765 226.321686 86.096535 103.556107 91.054237 1701.094849 93.06955 290.20755 95.084129 90.520363 98.096077 2197.665283 100.111862 1094.034668 103.054626 39.88903 105.069092 1130.805908 107.048767 108.850082 107.085159 1203.661743 109.101173 138.58493 115.052872 176.78511 116.106865 3997.360352 117.069641 48.365841 119.060104 102.185928 119.085464 500.585999 121.064659 160.497757 121.102203 186.388855 122.07309 318.037781 125.05954 124.848969 125.096405 46.9935 128.06015 68.969711 130.076492 328.834595 133.064804 83.075508 133.099777 128.81752 135.080368 4425.795898 135.096054 21.63295 135.117325 279.138519 137.095749 828.108154 137.101913 31.278858 138.06604 109.59742 143.087357 36.814049 145.100647 563.791016 146.071152 58.321079 147.080719 94.755081 149.095871 708.763428 149.109177 30.327675 151.074295 512.890991 151.091339 35.699402 153.090912 971.496826 158.073669 159.151474 161.059113 217.203125 161.096939 409.033325 163.074768 113.136429 163.083954 55.55624 163.110352 798.081787 165.091293 3129.88501 165.099915 195.8423 173.09642 553.720032 175.073135 71.61322 176.073257 108.50724 176.083405 921.382202 179.104813 337.845215 179.10881 42.058666 191.106491 6392.708008 191.762985 21.700201 193.246979 12.555685 207.1017 548.407043 209.117966 292.806793 233.117355 1411.159302 233.127548 45.871017 234.117386 35.709301 268.154327 372.087494 292.190063 34.232262 310.192352 99.954567 310.200806 2139.356445 END IONS BEGIN IONS TITLE=CCMSLIB00016269896 PEPMASS=386.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mavacoxib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1 INCHI=InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25) INCHIAUX=TTZNQDOUNXBMJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269896 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269896 SCANS=6033 75.023415 205.493454 79.97908 270.412994 121.045036 368.220856 304.05661 299.946838 366.052795 1339.16687 386.057587 1936.560913 388.05481 170.230194 END IONS BEGIN IONS TITLE=CCMSLIB00016269897 PEPMASS=345.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2614W94 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F INCHI=InChI=1S/C15H11F3O4S/c1-9(15(16,17)18)21-10-6-7-14-12(8-10)22-11-4-2-3-5-13(11)23(14,19)20/h2-9H,1H3 INCHIAUX=ZWKJZNQUILFRHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269897 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269897 SCANS=6034 81.033394 349.469208 97.029289 836.460815 109.028297 224.231354 115.054375 350.219116 125.023163 521.71167 128.061981 1138.685669 131.047318 134.99733 139.051178 101.263481 156.056046 289.48642 185.058502 447.262177 199.040115 70.007263 249.022217 195.780304 328.03891 218.479919 345.041443 1252.763794 END IONS BEGIN IONS TITLE=CCMSLIB00016269898 PEPMASS=475.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [CCS=207.762]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1 INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23) INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269898 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269898 SCANS=6036 53.038143 2457.227051 81.003922 102.05571 81.011208 39.314537 81.022934 93.736313 81.033363 71457.132812 81.044342 925.169922 81.108345 55.320965 81.228622 48.169979 81.294556 123.003532 81.302368 98.673012 81.396873 26.589001 81.673706 42.341248 81.835815 22.34 81.896706 26.421612 82.461555 16.490482 109.051247 20.416536 119.035652 1285.82959 133.063782 87.302437 136.02655 40.597569 136.061829 72195.8125 136.071045 20.276346 136.076996 441.890564 136.153519 45.429012 136.216858 16.259396 136.400848 65.162819 136.408615 39.518097 136.605896 37.340935 136.956085 20.416151 136.980484 34.011162 137.045151 51.655975 137.138123 12.233532 137.214035 24.391918 138.025513 43.301952 138.03299 62.993034 148.061737 67.527061 166.027573 102.900841 169.006912 205.54805 184.013687 128.232376 186.028473 68.839806 198.03186 77.683189 200.046021 55.958481 212.048019 578.771423 216.086685 592.869324 235.051422 156.711166 237.032806 417.531372 263.048096 42.911167 280.072449 171.657394 END IONS BEGIN IONS TITLE=CCMSLIB00016269899 PEPMASS=497.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [CCS=210.524]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1 INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23) INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269899 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269899 SCANS=6037 81.033173 968.563721 216.085281 88.623138 238.070068 239.724152 END IONS BEGIN IONS TITLE=CCMSLIB00016269900 PEPMASS=407.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OSI-027 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2[nH]c(-c3c4c(N)ncnn4c(C4CCC(C(=O)O)CC4)n3)cc2ccc1 INCHI=InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24) INCHIAUX=JROFGZPOBKIAEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269900 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269900 SCANS=6038 45.044796 70.845398 55.028828 53.135143 79.054214 134.414673 81.069199 993.355103 82.039536 112.005402 104.046082 66.219269 109.048988 162.68486 129.057404 15.837838 142.054794 113.349739 147.066727 57.650375 157.064896 12.558823 173.067886 52.68018 180.059692 46.044685 184.062988 323.549316 184.070572 157.465256 195.065582 48.191227 197.068832 24.235844 199.086487 54.222088 200.085678 60.273792 210.062195 19.188135 211.087082 39.717049 212.08168 73.42643 217.108688 37.67519 223.063385 27.28887 223.086777 218.579849 224.072205 29.547731 225.076584 39.888161 227.093826 60.136845 239.080032 63.146721 239.093643 86.099937 251.08017 35.59444 251.089615 98.499428 251.098236 38.39534 252.101288 62.849388 254.097168 80.761246 254.104614 309.945343 265.108673 135.414093 266.091675 26.927279 275.095337 99.469963 277.10849 29.465643 280.108063 276.655884 280.120117 47.015026 281.114258 287.202972 290.104767 109.524834 291.12262 131.728149 293.113312 47.184246 294.111572 15.873308 294.122925 92.02597 303.126495 43.83543 304.134125 129.618301 306.119171 68.485619 307.12973 359.302277 317.111267 39.364159 317.143677 18.759336 319.128967 46.906212 319.142303 91.108521 319.157166 323.531281 320.138885 163.165726 329.122589 56.661266 337.104218 98.289421 337.148071 83.294151 337.155182 64.035988 338.162933 32.285633 344.15094 147.799088 346.144806 38.481831 346.15332 412.249451 347.151947 19.668625 348.122467 263.653351 350.132935 133.515594 350.139893 224.980865 350.148499 71.702904 361.178162 1932.667847 361.207275 24.492018 363.146667 116.188393 364.139679 202.316742 365.161591 781.097412 375.134247 23.887995 376.135925 63.388283 380.173401 120.976631 389.171448 123.183167 391.153015 104.630287 392.15976 3584.618896 392.176331 103.804749 407.152618 51.912643 407.160614 69.06321 407.182861 18115.513672 407.205872 183.585464 408.160095 37.948242 408.229095 25.682066 408.479584 30.434328 409.457214 11.933979 END IONS BEGIN IONS TITLE=CCMSLIB00016269901 PEPMASS=301.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=METHANDROSTENOLONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3 INCHIAUX=XWALNWXLMVGSFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269901 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269901 SCANS=6039 39.023884 74.344505 41.037903 52.631954 43.017429 297.529083 51.023186 70.716759 53.037895 49.680992 55.017284 164.345673 55.054394 416.91745 65.038193 122.418129 67.054443 930.633789 69.069778 379.821808 71.049194 170.430573 77.038452 2716.699707 79.053665 894.732849 79.061073 55.436272 80.053596 46.121254 81.069656 952.044861 83.082924 54.661018 91.053696 3411.993896 91.059525 166.55603 91.066208 19.522381 93.069717 3167.26123 95.049973 32.797878 95.085266 1126.060913 103.053665 397.483765 105.069046 1019.581909 107.048302 52.783897 107.085144 1390.436401 107.09507 67.62719 109.065201 38.469208 109.100792 1024.156738 111.080444 46.667171 115.054176 316.25116 117.070152 140.422028 119.0858 444.248596 121.06459 15027.664062 121.080467 68.421082 121.101547 618.715698 122.017555 11.883572 123.115616 164.868271 129.068634 20.555273 131.083496 52.979839 132.057114 79.615555 133.063629 224.236084 133.101929 205.99881 135.080399 735.927856 135.116241 281.428223 144.056992 59.536053 145.063751 225.510056 145.099838 87.752991 147.081146 958.680786 149.132217 1756.485474 158.07164 54.74638 159.081604 228.552124 161.094864 480.479553 161.132217 305.387939 163.147491 166.338776 171.080475 110.893227 173.09668 818.814209 175.111725 85.058838 175.147095 48.89912 187.11145 247.337585 201.128357 37.885773 227.138336 57.20533 227.146164 26.604092 243.174789 31.708885 283.208527 105.571594 END IONS BEGIN IONS TITLE=CCMSLIB00016269902 PEPMASS=421.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=118101-09-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1 INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30) INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269902 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269902 SCANS=6040 221.106613 326.600952 243.088074 554.350159 249.102737 328.211487 261.098419 145.030273 288.1091 250.460648 314.089661 268.619476 END IONS BEGIN IONS TITLE=CCMSLIB00016269903 PEPMASS=399.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=118101-09-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1 INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30) INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269903 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269903 SCANS=6041 50.015148 84.190094 51.023182 52.209122 65.038628 62.381916 77.037773 2199.626221 91.023857 49.24342 91.053841 2766.023438 93.057304 402.917908 102.034973 163.207291 104.049309 782.523743 106.036278 75.289543 106.065056 526.277832 108.08036 1843.740112 116.049843 520.105225 118.0653 3379.975098 120.043724 109.203606 120.141129 38.504383 129.045944 115.168388 130.040161 322.282562 133.077164 111.868439 134.060165 177.35524 143.060104 8825.017578 143.075302 118.803276 144.155045 27.11418 146.059845 11814.094727 146.073303 16.506081 147.381912 23.692293 152.059799 222.464478 153.070435 81.830986 159.054443 316.621246 180.080185 655.388184 194.095337 337.358795 204.085007 83.209129 205.076355 1157.414917 207.093704 121.646568 220.827225 57.464321 220.927597 69.234276 220.971329 52.745922 220.989365 83.328812 221.007828 48.715401 221.033768 45.377079 221.044449 94.876328 221.057175 234.824203 221.069458 104.755669 221.087814 180.129929 221.107361 228415.578125 221.12558 8436.379883 221.236481 68.626312 221.244431 38.236595 221.539001 368.268066 221.54805 548.687561 221.883438 63.693073 221.914703 18.959938 221.927322 11.394515 222.055542 32.359348 222.096085 116.366951 222.122223 38.519299 222.225754 11.082692 222.23494 47.778912 222.245911 91.282471 222.306229 12.852299 222.406311 21.241196 222.432861 18.02577 222.514694 39.875408 222.524063 19.255148 222.577103 22.875261 222.61084 14.113549 222.656998 46.306644 222.818741 13.23858 222.826019 20.731726 222.872223 26.532333 222.895889 11.549872 222.915253 11.372184 223.049774 32.201668 223.072647 36.633533 223.084793 142.204147 223.13855 35.080368 223.176163 12.244829 223.233673 10.328344 223.424652 28.792717 223.491379 24.021992 223.718201 18.492758 234.113495 63.940464 237.102264 3804.099609 246.104263 57.199966 248.118713 4143.218262 249.102295 44785.730469 250.335648 27.244974 250.345993 28.147654 250.400085 15.44635 251.417816 21.554621 266.127808 1355.216431 275.104187 77.048981 292.108978 1122.755127 293.110748 231.146027 338.166718 56.811417 381.172302 97.904282 382.184357 88.321854 END IONS BEGIN IONS TITLE=CCMSLIB00016269904 PEPMASS=438.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aleglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(Cc1c2sccc2c(OCCc2c(C)oc(-c3ccccc3)n2)cc1)C(=O)O INCHI=InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27) INCHIAUX=DAYKLWSKQJBGCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269904 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269904 SCANS=6042 43.00893 88.533501 43.01783 28994.115234 43.025192 396.236145 55.054184 723.610901 69.03331 2204.833008 77.038467 2342.863525 82.065102 209.191284 83.049026 8317.861328 91.053375 263.172791 95.048538 55.126076 103.053787 169.489151 104.049347 36916.332031 104.062378 358.353729 104.390221 20.08357 104.681122 38.409328 105.033333 15616.382812 105.045135 291.358459 117.070717 992.742676 122.059631 196.247696 127.052834 214.909592 128.061905 939.318787 130.065475 1477.197021 131.050568 70.875214 135.027191 93.322975 143.073029 1759.959473 143.084747 52.065849 144.080414 9883.017578 145.065231 98.057686 145.100143 38.905811 146.059814 1263.279297 147.024765 329.715576 149.042801 186.650818 151.021912 76.841721 158.061081 610.34491 158.096054 2034.202637 161.042847 456.861481 163.021561 801.828918 168.085251 89.768852 171.027451 25.873926 172.033417 72.449173 172.075684 9412.380859 172.092667 53.317348 172.100418 54.686035 173.009445 32.462917 174.091263 1038.194336 175.020416 568.295654 177.037231 777.173889 179.015259 234.574768 185.941223 34.970428 186.01619 75.05719 186.051804 105.275742 186.091705 72206.078125 186.10144 192.940582 186.108017 620.664917 186.117905 111.562271 186.235413 62.964909 186.594208 15.350496 186.848572 20.203712 186.89743 11.914526 187.057388 24.214069 187.308289 34.794304 187.44313 35.183353 188.284317 18.215931 189.035385 484.971222 191.053238 160.64093 199.016724 55.288425 199.056183 66.508308 201.036728 111.006615 201.113724 188.499176 203.049133 14.419724 205.028671 142.065704 205.06781 69.194687 213.041046 81.695625 214.040985 64.400429 215.053864 510.263641 219.04895 449.950989 228.061279 221.783829 229.029724 85.198616 229.066803 332.916107 233.025558 418.928253 239.053238 133.648895 241.065475 67.853752 242.039291 24.439287 242.0634 24.923018 243.052094 147.965317 245.06366 256.717987 256.080444 114.405518 257.063385 622.677307 259.078247 337.867981 259.083588 199.540115 261.061279 167.310501 265.043549 37.890701 265.053467 788.240173 271.079071 119.196251 284.073456 35.28714 285.060059 141.018112 289.087646 98.144768 303.069122 70.233055 317.083679 208.053864 318.085205 65.58725 346.089233 112.600479 348.105255 197.373276 349.114288 66.49556 360.105011 351.323639 360.136475 98.510635 362.121796 1133.522949 378.115814 4238.28418 378.144684 33.628345 380.127106 19.952892 388.097382 76.972214 392.13147 2653.567139 406.108704 679.917664 438.11734 296.583496 438.137115 15022.555664 439.163422 66.505875 439.240845 33.686607 439.7164 23.469345 442.532074 24.663012 END IONS BEGIN IONS TITLE=CCMSLIB00016269906 PEPMASS=563.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12723812 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)CCN1C(=O)C(C2=NP(=O)(CCO)c3c(ccc(NS(C)(=O)=O)c3)N2)=C(O)C1C(C)(C)C INCHI=InChI=1S/C24H37N4O6PS/c1-23(2,3)10-11-28-20(24(4,5)6)19(30)18(22(28)31)21-25-16-9-8-15(27-36(7,33)34)14-17(16)35(32,26-21)13-12-29/h8-9,14,20,27,29-30H,10-13H2,1-7H3,(H,25,26,32) INCHIAUX=XIWISRVBEYPABE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269906 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269906 SCANS=6044 169.016113 193.0 199.06282 92.0 335.221405 86.0 361.111786 61.0 405.169403 86.0 426.137573 149.0 449.065613 64.0 450.067963 103.0 461.237244 160.0 462.406403 40.0 478.09671 70.0 483.215485 313.0 484.219421 1214.47229 485.972534 11.0 486.918213 26.0 492.116699 56.0 502.233887 24.0 504.739594 91.0 504.845428 11.0 506.133545 481.91803 507.152466 83.0 535.177551 354.0 563.02124 47.0 563.204407 2031.862061 564.837646 20.0 565.189758 108.0 565.204712 94.0 565.423828 11.0 566.305542 25.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269907 PEPMASS=541.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12723812 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)CCN1C(=O)C(C2=NP(=O)(CCO)c3c(ccc(NS(C)(=O)=O)c3)N2)=C(O)C1C(C)(C)C INCHI=InChI=1S/C24H37N4O6PS/c1-23(2,3)10-11-28-20(24(4,5)6)19(30)18(22(28)31)21-25-16-9-8-15(27-36(7,33)34)14-17(16)35(32,26-21)13-12-29/h8-9,14,20,27,29-30H,10-13H2,1-7H3,(H,25,26,32) INCHIAUX=XIWISRVBEYPABE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269907 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269907 SCANS=6045 43.054451 88.396927 57.069717 571.437317 85.100349 184.723846 102.127419 136.539108 106.052818 95.676765 114.127754 325.608215 125.034515 571.614807 137.034409 68.221985 138.127487 71.758156 151.048874 77.504395 153.021118 204.994568 169.01622 3274.124023 169.027802 63.235268 171.032959 590.670227 187.027008 687.660522 197.047974 412.980438 205.038864 43.79385 207.1138 84.166527 209.117981 73.170097 209.128555 2294.30249 209.145264 48.748363 223.051865 66.750366 237.029221 104.520134 237.158249 44.393848 247.183563 54.25703 249.008316 320.123535 249.016556 56.997959 265.191162 558.308777 266.033142 142.647552 276.042786 42.984909 277.041748 109.548332 284.023132 39.429943 293.040253 71.741158 294.04007 35.494541 294.049408 122.692581 302.037598 152.396545 312.017914 82.886452 316.016327 764.676575 321.072327 69.948814 328.014618 67.498436 330.066772 112.158333 340.039429 31.32004 340.05304 82.631592 344.047516 285.045776 346.028992 44.471233 349.105865 96.057014 356.009369 230.359009 358.097687 66.398865 360.135071 87.352791 366.072906 44.862644 370.087799 65.617531 372.027588 260.127716 373.027161 56.386993 377.133972 136.196304 377.140869 136.206406 377.14621 51.724316 378.146149 1151.700562 383.040375 67.048134 384.042572 105.558266 384.081146 90.29097 386.090698 39.174473 386.132751 26.349983 399.051788 173.073395 400.060394 451.476135 405.165649 192.829849 405.170135 317.233917 406.174744 426.32019 411.123779 62.347012 412.075256 261.186646 412.098328 47.49905 413.147339 66.038185 416.198639 125.491882 427.081604 116.035408 429.082611 26.992802 429.097656 104.268326 431.120728 43.263783 433.199982 100.660446 434.208923 1177.749146 438.115479 353.83432 439.120728 1546.576782 440.090607 73.292107 440.102417 343.702179 441.117279 54.046074 441.172668 44.284225 455.114594 150.516556 456.104248 108.254082 456.123566 3272.123047 457.085602 26.645432 457.130554 8934.40332 457.154968 60.469719 457.169922 17.968225 457.78244 21.743685 459.126648 274.437531 460.483337 29.484735 461.236664 36.843113 461.902069 11.977265 462.240204 1880.096436 462.258667 66.636269 466.144196 17.822054 475.139771 46.219524 484.133545 86.520897 484.153992 3653.956543 484.177673 43.726639 485.16095 4358.98291 485.181641 68.119774 485.197144 20.357695 485.259552 22.96175 486.203613 78.573074 487.141754 30.320517 487.526611 14.64908 495.183289 2789.94751 496.22757 26.935154 497.166779 77.977287 497.185028 95.194664 513.171326 44.906044 513.193298 9834.869141 513.223694 45.624111 514.233643 34.109295 541.225525 8931.841797 541.249207 72.526474 542.268799 43.609123 543.220642 434.819763 543.83606 15.196895 559.232178 54.898933 END IONS BEGIN IONS TITLE=CCMSLIB00016269908 PEPMASS=387.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexanabinol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(CO)CC21 INCHI=InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3 INCHIAUX=SSQJFGMEZBFMNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269908 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269908 SCANS=6046 39.022682 102.870277 41.038719 498.32547 43.054081 1591.93811 55.054466 82.753342 57.069298 1566.039307 67.054253 275.700867 69.068481 45.133289 71.08551 988.434814 79.054626 220.897369 85.100769 778.859863 85.107903 131.311035 91.053146 394.708923 93.070808 81.244141 95.08445 252.608322 105.069496 389.224213 107.084488 39.06628 109.027214 48.303165 109.100502 103.57283 121.101532 61.017197 123.043541 481.727936 133.100494 305.240356 137.059525 203.03511 147.044113 252.850327 147.117599 89.526634 149.057922 240.878845 161.060516 53.711971 163.0737 30.93914 173.061905 87.376129 187.074982 360.459503 201.09137 736.157715 201.128265 72.093704 217.124908 23.294132 243.13623 395.08786 249.186218 173.131622 301.217163 194.172104 327.231354 41.337193 369.281525 86.784996 END IONS BEGIN IONS TITLE=CCMSLIB00016269909 PEPMASS=314.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=4991W93 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C1CC(c2c[nH]c3c2cc(CC2COC(=O)N2)cc3)C1 INCHI=InChI=1S/C18H23N3O2/c1-21(2)14-7-12(8-14)16-9-19-17-4-3-11(6-15(16)17)5-13-10-23-18(22)20-13/h3-4,6,9,12-14,19H,5,7-8,10H2,1-2H3,(H,20,22) INCHIAUX=JLDUTSKKXXJGGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269909 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269909 SCANS=6047 46.065434 131.537201 53.03791 91.297379 56.049435 149.185349 57.034584 64.825401 65.037842 45.804573 72.080803 119.039116 80.049057 246.930908 86.023949 177.077972 91.054398 57.39006 92.050377 267.397003 103.053505 103.801567 104.048798 103.911102 105.069008 36.18959 115.054123 609.062561 127.051903 53.800488 127.057213 62.963768 128.061279 230.888977 130.065033 540.772339 141.069855 300.687103 142.067429 134.123444 142.079208 91.684341 143.072769 580.773621 143.084991 82.969856 143.771652 17.817261 145.063873 36.234211 152.06134 231.801147 153.069809 900.823914 154.075974 134.505173 155.083542 217.716766 156.082474 286.969757 165.070343 1285.767212 165.078491 35.599564 166.064377 312.018311 166.091736 40.366562 167.072937 5365.902832 167.084625 344.579437 168.098969 34.152348 169.075897 55.626896 170.097794 245.454971 178.064667 162.883606 178.076965 48.667778 179.085968 544.421753 180.080872 4755.918457 180.089722 125.676605 180.095459 149.006744 181.101685 940.684509 182.096161 6529.784668 182.108978 92.823212 183.092575 629.512573 184.11116 299.831573 190.076294 375.234314 191.071793 371.570343 192.060532 16.198433 192.081085 3630.109131 192.089691 125.512283 192.097427 51.960655 193.069626 18.363487 193.088684 8426.636719 193.104996 57.423611 194.103729 60.066792 195.102325 40.496082 196.099396 438.811249 196.113388 288.478088 204.081543 64.504654 205.090225 33.088326 206.097198 648.734619 208.066498 52.770477 208.093262 55.262131 208.099411 31.006237 208.112213 26996.023438 208.129303 91.141014 208.36673 22.875595 208.46553 17.240511 209.128006 19.946829 209.504227 12.244717 210.093155 60.122917 221.106689 39.692043 222.092102 245.837921 223.123947 646.991455 224.106232 275.920349 225.138733 2505.359375 225.154587 24.567469 225.16214 48.234203 226.082993 46.637806 226.123611 164.935959 226.147278 130.920837 227.080109 355.047852 230.098907 33.815247 233.106903 60.406635 234.087555 47.26931 251.118286 993.242188 252.102661 33.178608 254.105026 109.025009 269.116272 176.039673 269.128418 12742.918945 269.141205 72.711174 269.181061 29.354933 270.181122 14.274035 270.382507 19.406553 314.176575 96.818031 314.187469 1801.368286 314.209991 76.404282 315.184845 340.857025 END IONS BEGIN IONS TITLE=CCMSLIB00016269910 PEPMASS=473.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3 INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269910 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269910 SCANS=6048 42.033607 182.315308 69.044975 450.252228 84.055351 108.943375 116.04911 282.815948 121.075157 227.618378 125.082817 98.931152 144.067627 119.266403 149.071213 90.802444 153.077881 267.289581 157.076202 257.623596 158.084427 557.463989 165.076187 427.283142 176.080994 88.0 194.066452 132.641571 195.144272 80.072075 200.083633 170.148651 204.1017 197.889984 205.109863 604.443054 222.135284 154.786987 229.142456 74.012222 234.096527 140.589432 246.098679 136.08107 263.123718 857.815674 322.117584 137.357727 337.128876 1101.021606 338.137848 76.63707 348.148499 438.325378 350.136169 1026.244873 351.143036 1796.494751 363.144562 478.127258 364.151123 2838.001465 374.152985 106.940147 375.144531 998.06488 393.196198 268.49292 402.15799 179.092026 403.174652 4812.261719 403.205414 53.496136 420.20166 8929.042969 473.241425 2057.854248 END IONS BEGIN IONS TITLE=CCMSLIB00016269911 PEPMASS=621.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Delimotecan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OCCCNC(=O)CNC(=O)CNC(=O)CN)cc2 INCHI=InChI=1S/C31H36N6O8/c1-3-18-19-10-17(44-9-5-8-33-26(39)13-35-27(40)14-34-25(38)12-32)6-7-23(19)36-28-20(18)15-37-24(28)11-22-21(29(37)41)16-45-30(42)31(22,43)4-2/h6-7,10-11,43H,3-5,8-9,12-16,32H2,1-2H3,(H,33,39)(H,34,38)(H,35,40) INCHIAUX=MWOPHYKKEDTKAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269911 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269911 SCANS=6051 58.065731 510.316254 59.04884 68.113617 64.789848 27.232756 69.046684 33.27615 86.059639 428.35141 87.055481 3773.846436 99.056137 137.630493 115.050209 3203.89917 115.086784 7662.962891 115.095345 52.514175 115.103088 65.281532 125.033432 26.219597 125.070099 134.994034 127.050339 712.902771 137.034073 124.159485 137.071808 106.616035 143.042648 66.905769 143.082825 281.547852 154.060928 65.691002 155.082169 230.721268 172.073044 304.172821 172.108307 3218.446289 172.120178 52.371246 182.092941 152.414749 184.110672 49.767849 194.094101 507.27655 211.119461 852.039673 229.129272 2035.599365 230.125107 94.751152 291.108734 37.18594 305.123779 37.746151 331.143066 106.196167 349.143646 68.169281 349.154541 9040.896484 349.218079 34.005661 350.047699 40.245972 350.172607 32.303082 350.60968 11.427917 351.544647 23.904638 375.134155 383.421082 389.18454 219.126358 393.144806 4931.382812 393.253113 19.164248 406.212616 2780.231445 408.203949 33.78051 408.226685 50.909657 432.19693 125.326935 445.22049 46.069267 450.204926 960.01416 463.234131 8763.368164 463.259186 93.121155 464.540527 11.626075 464.688538 18.39003 465.235596 161.335831 465.892181 11.833696 466.100128 11.00529 473.212189 58.445488 473.220856 83.842377 489.215149 234.189041 502.243469 72.632332 507.222992 2875.666016 509.216614 37.627846 517.213135 34.074623 519.233215 34.483021 520.255249 7046.345703 520.285583 46.674255 520.294617 47.573265 520.309265 75.300713 530.243408 145.568222 532.268616 35.93655 542.23938 615.957458 543.253235 76.118874 546.244568 69.743004 547.258911 32.579308 548.240356 67.088783 549.271057 24.925461 556.217407 21.062519 559.254395 76.655075 559.26825 89.136925 560.242432 37.837505 561.61322 48.62524 564.239685 161.057068 564.246033 217.241104 564.309326 37.207546 565.247314 280.167206 575.253967 45.052944 576.26001 35.554871 577.277771 6914.656738 577.301208 224.132538 578.594116 25.804647 579.174988 13.798388 579.287048 48.902267 586.214966 39.110054 586.237976 240.974075 603.251892 101.903717 604.239502 49.295826 621.25177 23.790417 621.269592 290.699921 END IONS BEGIN IONS TITLE=CCMSLIB00016269912 PEPMASS=544.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=doxorubicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269912 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269912 SCANS=6052 39.024162 126.615181 41.039131 377.841766 42.034618 156.766556 43.017601 80.090347 43.054646 305.568268 44.049778 1832.750732 44.05323 30.248482 45.033791 196.292542 49.028297 29.242453 55.017361 51.433697 56.04958 57.224266 57.036312 59.956585 57.070129 190.443634 58.065285 1657.140259 59.049335 48.937092 60.04451 1502.911621 60.056332 29.56097 67.055229 210.917465 68.049072 347.889099 69.033699 1797.070557 71.049217 2677.076904 71.799461 51.951893 72.044418 6744.660645 84.0811 170.730286 85.064102 251.47966 86.060104 19558.072266 86.069359 172.149536 86.07383 71.007874 94.065186 160.129654 95.048859 1266.372437 107.047676 72.487267 112.075798 1015.028442 113.059586 3520.647461 121.064354 248.695282 130.086594 4295.320801 131.048401 174.297958 135.043518 818.281006 145.026642 121.626495 277.084015 36.515762 287.07135 52.797237 290.058624 67.822136 293.08139 107.948631 306.054199 84.400497 307.054047 151.793182 315.066833 115.091087 321.075775 8692.53418 321.089661 57.752449 323.086548 121.001808 323.092194 142.246704 325.068024 57.593399 333.074524 1760.266846 334.099731 69.063583 337.073273 140.643936 343.059235 67.386604 346.046967 1397.25647 351.08136 69.121613 351.087921 214.153305 361.07074 12574.404297 362.287445 11.921663 362.915497 24.245113 379.082031 3290.581299 397.092834 333.239166 END IONS BEGIN IONS TITLE=CCMSLIB00016269913 PEPMASS=463.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1254035-84-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1 INCHI=InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3 INCHIAUX=BKKPIQPFRAPEAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269913 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269913 SCANS=6053 42.033875 99.754784 54.033653 108.138725 55.019062 93.674561 56.013279 9059.18457 56.022598 159.665451 69.045151 55.055637 70.02906 407.276154 77.039001 270.67627 78.044731 54.379311 81.044395 68.039726 82.028633 1165.06311 90.03437 185.464645 97.03933 819.498108 97.047485 36.227306 103.04229 497.645935 107.049446 376.901672 109.039207 1095.28894 118.028763 58.726509 132.045013 137.922791 133.042374 53.904049 133.052353 81418.570312 133.066055 1686.914185 133.150497 34.340473 133.369888 10.5223 133.387482 149.496002 133.68158 13.982347 133.843155 34.223755 133.918228 32.848858 135.043945 3439.354248 146.060455 411.58725 147.055923 2265.266357 161.071655 776.076233 162.056061 65.558678 172.061722 132.511627 174.078949 94.597816 175.036072 110.443039 175.050339 35908.816406 175.06601 215.64006 175.932251 14.510282 176.081772 33.900879 177.06427 115.710236 187.085358 61.832218 189.06601 662.24646 202.086746 91.202492 202.096115 528.525269 203.045197 6918.220215 203.059708 39.422535 203.083435 224.179001 221.055344 1550.121948 229.059418 175.173492 230.091934 1469.981079 231.076355 335.670044 232.079361 39.911007 258.062592 102.83728 258.087738 59220.8125 258.106842 666.439026 259.079254 138.822235 259.251404 30.453089 259.307343 35.130943 364.129547 2869.593018 463.200409 256.164764 END IONS BEGIN IONS TITLE=CCMSLIB00016269914 PEPMASS=378.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol [CCS=186.866]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O INCHI=InChI=1S/C15H18F3N3O3S/c1-13(2,25(3,23)24)14(22,8-21-10-19-9-20-21)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3 INCHIAUX=NZEBWFSFYQECNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269914 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269914 SCANS=6055 43.017769 1191.681274 43.029446 278.867126 45.033173 57.801552 46.995281 86.650856 55.030098 23.023722 56.037457 139.063141 57.070572 249.045929 59.049492 411.217255 62.990021 1634.371582 65.00592 1356.687622 69.03334 72.893471 70.039963 43929.980469 70.049767 384.378632 70.283287 108.606934 70.288551 56.957115 70.544258 16.336174 70.671196 26.706966 70.698235 27.632233 71.037003 366.966156 81.000671 3017.996826 81.005562 154.854126 82.040092 9923.636719 82.995583 149.189316 83.031418 80.756783 83.037704 87.98143 83.047783 11187.223633 83.056992 100.33197 84.045204 126.156136 93.000412 347.204346 105.000854 66.122185 105.036247 170.481842 109.044945 106.953041 120.995308 179.598419 123.010811 57.333149 127.036171 142.094162 129.068954 80.186699 130.077591 129.308792 140.042679 105.785164 142.07782 874.637878 145.026642 1272.295654 147.059418 138.470749 153.049896 203.829605 159.041428 3531.588379 159.056793 61.413425 160.060226 53.296707 163.037231 104.502022 165.050613 119.83168 167.066513 117.459152 168.074493 198.046219 169.081619 102.223701 173.020828 8241.817383 173.034058 482.009888 173.058319 88.467407 177.05246 73.652534 179.066833 303.753204 181.08223 193.212891 185.055954 80.629356 187.034424 57.651047 187.071976 934.092346 188.043106 111.629021 191.067245 1465.046265 196.049118 131.442703 199.073303 1165.329224 209.076813 262.477753 211.0728 4195.00293 211.088898 90.509743 211.096283 37.335972 216.077301 77.04882 227.068176 906.445068 229.053284 84.183235 229.083466 4333.638184 229.101852 97.479897 237.071747 195.522842 245.060318 47.845585 246.086655 57.836872 247.092667 218.160294 248.100128 49.240536 256.069794 1589.981567 257.079559 78.773323 258.082672 134.470139 267.071442 56.798389 278.108582 262.016998 280.106506 274.029114 282.12442 241.27179 289.069763 1190.850464 289.099121 53.16938 291.065338 88.332069 296.10025 53.266048 297.108093 387.763092 298.061829 60.115444 298.093872 46.633717 298.116241 3841.376221 298.137756 123.36734 299.115967 319.362549 309.076019 504.48819 378.110199 3886.812256 379.13501 18.25634 END IONS BEGIN IONS TITLE=CCMSLIB00016269915 PEPMASS=307.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gangamicin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(NC2CCCCCCC2)=CC(=O)c2c1cccn2 INCHI=InChI=1S/C17H20N2O2/c20-15-11-14(17(21)13-9-6-10-18-16(13)15)19-12-7-4-2-1-3-5-8-12/h6,9-12,19H,1-5,7-8H2 INCHIAUX=UCBSXTTUNYWOCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269915 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269915 SCANS=6056 55.054569 13.075048 307.142792 398.275177 308.137817 17.161539 END IONS BEGIN IONS TITLE=CCMSLIB00016269916 PEPMASS=371.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RPH-2823 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC(O)COc1ccc(-c2nc3c(N)nc(N)nc3nc2N)cc1 INCHI=InChI=1S/C17H22N8O2/c1-25(2)7-10(26)8-27-11-5-3-9(4-6-11)12-14(18)22-16-13(21-12)15(19)23-17(20)24-16/h3-6,10,26H,7-8H2,1-2H3,(H6,18,19,20,22,23,24) INCHIAUX=DREYSFUKNSYCCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269916 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269916 SCANS=6057 42.033836 129.897247 58.065315 7298.75293 84.081528 287.453217 102.091347 12824.557617 120.0438 96.069725 270.110168 9714.177734 270.123596 158.911011 353.182159 124.104591 372.197021 1284.312866 END IONS BEGIN IONS TITLE=CCMSLIB00016269917 PEPMASS=300.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162197 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(C)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2 INCHI=InChI=1S/C17H14FNO3/c1-10(17(20)21-2)12-5-8-15-14(9-12)19-16(22-15)11-3-6-13(18)7-4-11/h3-10H,1-2H3 INCHIAUX=CBTTUNYEBAEJQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269917 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269917 SCANS=6058 43.019123 57.180206 50.015778 96.211891 51.022438 192.967728 52.030849 104.002625 59.01384 76.17379 63.022358 96.991966 65.038834 1475.475586 67.052582 37.367786 69.070343 52.301746 77.038689 1201.335205 78.046143 1569.83374 79.018608 56.30526 90.97068 37.277969 91.054291 12958.358398 91.065224 45.497124 91.797958 23.773861 92.027 90.076591 93.030998 152.9216 94.040848 76.604904 95.029213 477.75238 95.087051 46.925808 103.054428 410.590179 104.062325 65.591652 105.033592 2482.813721 105.069786 455.616913 106.041534 8949.385742 106.051743 145.652893 106.717445 30.991386 106.877319 18.151638 108.057579 34.96714 109.044991 90.044296 113.038124 135.491943 116.048782 169.673813 119.049103 6234.753906 119.058144 234.48822 120.06678 116.865936 121.031067 90.941917 122.040443 1434.606323 123.023872 1886.449951 123.035614 217.495895 133.02771 213.592117 133.044815 37.997486 135.080124 176.859253 146.052841 55.158142 149.024323 98.774788 159.060806 62.643497 165.052261 58.395275 165.063705 39.218315 165.070816 61.8265 184.054977 31.303862 185.064072 293.423035 192.272507 53.422871 198.069855 32.791107 212.085617 142.112991 213.058365 5592.354004 227.073898 8176.165527 227.091309 70.198448 228.107651 36.275982 229.042435 36.628689 239.073898 26.086586 240.067062 45.680019 240.082047 28063.564453 240.098755 125.079071 240.408081 14.637107 240.686035 44.82259 240.781082 36.015488 240.797653 43.514004 241.076965 119.403557 241.110504 130.471313 241.202881 19.157818 241.452972 26.692318 241.651443 16.144316 241.82402 18.0445 241.972839 13.629138 242.060776 1165.679077 242.419159 20.769938 242.960358 23.496834 243.105087 71.043915 254.059845 629.980103 254.068344 86.798531 268.076508 411.351471 268.084076 146.23912 269.078857 64.226105 272.108154 34.244095 273.116913 33.526161 284.072418 256.183838 285.079437 1992.786255 300.022339 19.188782 300.032562 25.75136 300.048645 34.349751 300.073364 44.366451 300.079773 181.815445 300.104065 87212.851562 300.124359 1285.070923 300.409119 24.21158 300.607452 47.032948 300.812897 17.148207 300.846954 16.484417 300.966309 33.819366 301.036621 21.970968 301.080688 49.03896 301.093292 200.446747 301.130432 64.897697 301.3591 35.664375 301.427795 32.35952 301.487457 26.072886 301.56781 34.846684 301.673431 24.563911 301.700745 36.181511 301.776855 19.424343 301.902435 21.441099 302.01001 30.581635 302.461304 25.702841 302.998779 21.12295 304.062103 25.051525 END IONS BEGIN IONS TITLE=CCMSLIB00016269918 PEPMASS=561.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NSC672431 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CC(=O)NCCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1 INCHI=InChI=1S/C27H34N6O6/c28-19(13-17-8-10-18(34)11-9-17)25(37)31-20-7-4-12-30-23(35)15-21(24(29)36)32-27(39)22(33-26(20)38)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-22,34H,4,7,12-15,28H2,(H2,29,36)(H,30,35)(H,31,37)(H,32,39)(H,33,38) INCHIAUX=HNDAPGXWFDLKOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269918 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269918 SCANS=6059 454.191223 419.155121 517.230225 74.891479 543.23468 320.44165 545.221436 89.071762 561.2453 5552.978027 END IONS BEGIN IONS TITLE=CCMSLIB00016269919 PEPMASS=539.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NSC672431 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CC(=O)NCCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1 INCHI=InChI=1S/C27H34N6O6/c28-19(13-17-8-10-18(34)11-9-17)25(37)31-20-7-4-12-30-23(35)15-21(24(29)36)32-27(39)22(33-26(20)38)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-22,34H,4,7,12-15,28H2,(H2,29,36)(H,30,35)(H,31,37)(H,32,39)(H,33,38) INCHIAUX=HNDAPGXWFDLKOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269919 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269919 SCANS=6060 43.053936 77.330414 70.028801 1964.390747 70.065262 11178.536133 70.071861 138.967636 70.880211 52.776321 85.076698 74.925888 87.054718 110.570015 87.091095 138.195267 91.054764 1081.109985 96.044197 88.440689 97.075974 273.759552 98.023109 675.894958 103.053848 181.396851 107.049767 192.036087 113.071693 310.921661 114.055206 241.562332 115.086761 5498.325195 116.069908 425.592377 116.108635 69.270973 118.063324 135.328888 119.049286 794.891724 120.080734 14347.967773 120.091011 81.079422 120.09774 58.83416 121.065453 133.708618 121.077538 77.57238 127.087662 52.704155 130.066223 390.175903 133.096817 150.636032 136.075882 7852.848633 143.080963 2482.86792 144.066269 80.140968 147.045593 101.747231 148.07341 68.242561 149.071396 119.761063 150.050903 97.843269 165.10231 341.851471 167.082947 96.410339 172.076172 332.118134 175.087189 1129.255127 176.067703 49.822697 181.097336 265.102051 184.107742 883.007019 189.102844 101.654251 194.091248 178.219376 195.076645 77.685616 211.11937 169.744873 212.101883 646.788879 213.086563 332.998383 217.096176 1587.604492 217.132645 97.952026 223.072449 66.456451 230.114288 116.797409 233.128433 713.841736 234.158279 114.622383 240.098679 77.786522 244.096725 40.017029 244.108749 263.54718 244.145157 69.24939 245.092789 478.535614 257.124664 1116.734619 261.085236 83.4627 261.123505 1439.397827 262.11853 2354.36084 262.153931 260.340118 268.138794 43.482334 272.104706 249.826019 272.140472 253.785309 278.113525 73.069305 278.149628 2486.108643 285.120667 74.458305 286.153503 91.055649 289.081299 57.411179 290.112793 160.625748 290.150726 870.862671 297.122223 485.060822 303.181335 82.160011 312.129456 56.322231 313.165894 175.09166 314.150848 213.490005 325.164001 51.177559 330.145355 379.253235 331.176697 1088.542725 331.203156 47.369614 342.148804 72.147377 347.170898 179.212463 348.2052 199.279907 357.156494 204.136169 358.140015 157.639587 358.189331 72.629463 359.17157 1326.683105 360.170471 130.18721 369.154175 106.370544 374.181152 707.510254 375.165375 384.411987 376.199127 570.158203 378.660187 23.583088 380.165314 111.485237 380.198914 51.93626 386.135071 42.514034 387.167114 1328.329712 387.188019 75.255264 392.193359 126.419601 397.222076 84.512268 403.157715 163.525345 404.192017 2247.591553 404.230347 39.339516 408.209778 37.75845 425.219238 443.396454 488.187378 125.385803 494.241913 406.190369 505.205658 291.611176 521.246277 47.256046 522.231628 170.582153 540.258545 75.233612 END IONS BEGIN IONS TITLE=CCMSLIB00016269920 PEPMASS=504.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apimostinel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36) INCHIAUX=DVBUEXCIEIAXPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269920 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269920 SCANS=6061 41.038631 82.493484 56.049656 2163.040527 57.033894 704.594421 58.726791 88.287781 70.015305 154.246033 70.031456 73.914886 70.04599 113.286003 70.052689 164.901215 70.065559 152770.71875 70.075333 7263.682617 70.271797 53.643658 70.308144 552.462646 70.313522 560.564819 70.571167 27.715433 70.592468 26.298122 70.647705 29.564289 70.669258 29.368853 70.701904 41.829556 70.783745 22.558424 70.866058 34.735661 71.062271 156.625259 71.163628 53.016697 74.060211 28795.257812 74.070816 243.573364 75.056885 82.075256 84.044724 1234.658936 91.056107 123.196869 98.059875 4546.73584 99.092384 121.475693 109.077057 138.25351 110.096291 51.480858 125.071701 337.162354 126.054909 1760.452637 127.086617 3406.504395 130.064789 68.108574 132.08342 165.789795 135.092484 107.14257 141.068649 109.810814 143.082932 98.945015 143.118164 220.856567 153.102631 3105.250244 153.111618 28.002144 154.112625 71.955894 155.081482 4028.506836 155.118179 59.457619 160.039688 34.756493 160.097748 109.170418 160.11232 49776.628906 160.127441 567.339478 160.138779 65.572586 160.707977 30.707888 160.813461 30.54229 171.041779 38.86665 171.090378 121.196037 171.112946 49762.90625 171.129349 192.668854 171.767273 24.572784 171.811386 34.708397 172.341461 64.625984 172.499405 34.282135 181.097214 735.633362 188.1073 1801.148193 194.104568 59.408356 199.012238 26.47061 199.064789 27.377441 199.108124 33274.988281 199.125443 124.276192 200.047302 50.029156 200.659653 25.118456 205.131989 84.134666 216.102356 529.801331 217.103058 32.734444 227.153549 209.294098 245.132675 113.904228 255.151047 61.836884 257.165039 1584.001831 261.160706 784.806641 271.144897 487.614716 272.14212 93.227028 282.146179 219.829224 283.142548 46.416748 285.159912 1329.020752 288.172821 29.082485 289.153595 1342.025513 299.170898 166.548203 306.181274 11103.826172 306.200897 95.25341 322.192627 371.246826 323.19812 240.848709 324.170349 509.716675 325.174835 35.807529 340.201263 356.160706 341.207275 274.754333 342.181305 546.754333 343.185791 196.546204 346.177002 231.503265 358.205872 43.799255 362.208557 125.419327 368.198517 2008.689331 372.191925 584.390442 373.195312 284.949646 386.208252 6140.109375 386.230927 166.023468 390.19519 59.951515 400.187653 79.949638 403.234375 6559.256348 403.268646 61.513382 405.231415 108.298195 425.223816 159.721542 442.243927 215.155914 443.227203 229.253662 444.230682 33.17643 451.23468 94.210945 459.259857 119.292549 468.260986 44.656166 469.245178 665.938599 486.266876 83.0448 487.255341 1257.524414 504.284576 455.325653 END IONS BEGIN IONS TITLE=CCMSLIB00016269922 PEPMASS=458.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3134 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1 INCHI=InChI=1S/C25H26F3N3O2/c1-16-29-22-7-3-6-21(25(26,27)28)23(22)24(32)31(16)18-8-10-19(11-9-18)33-20-12-14-30(15-13-20)17-4-2-5-17/h3,6-11,17,20H,2,4-5,12-15H2,1H3 INCHIAUX=ZWUFGBNOUKQGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269922 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269922 SCANS=6063 30.339054 34.314285 38.015526 44.56118 39.02293 101.079224 39.025631 31.620365 42.033939 25.475689 44.050026 212.437958 53.039043 385.386169 55.043297 57.844952 55.054527 8023.95459 55.063221 123.072281 56.049728 1819.902954 65.038391 88.91613 67.054733 287.771149 69.064064 49.191475 69.070587 65.552574 70.065216 271.76178 82.06514 970.835693 82.069084 19.865168 84.080757 8553.722656 84.089401 129.86998 84.564392 14.396909 84.665199 16.213249 86.094582 87.09407 86.100975 37.376007 96.080627 1113.388428 97.08226 70.624519 98.096344 720.802307 107.048866 100.661552 110.09684 306.399445 110.100761 30.517107 111.104286 1037.657837 111.118446 44.352825 124.111229 179.511215 134.061035 147.350128 138.128113 678.6651 301.064392 36.123493 301.078583 933.873291 302.087433 81.870621 321.076813 231.651398 321.085632 1361.744385 333.08847 33.343079 347.103546 58.394329 353.10907 105.406769 353.114288 13.330853 355.12323 56.768623 373.117737 129.347809 375.131561 421.065643 382.147919 45.794868 384.152191 2126.642334 384.180756 35.152027 386.147888 36.16254 402.142029 29.845572 404.157806 4867.820312 404.198395 39.793556 406.173553 46.937546 406.193298 19.885439 416.161102 950.556519 438.19397 116.889107 458.204712 11999.077148 458.228241 40.101913 458.232239 36.725056 458.275879 28.563017 460.216736 74.068672 END IONS BEGIN IONS TITLE=CCMSLIB00016269923 PEPMASS=512.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cefetamet pivoxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1 INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26) INCHIAUX=DASYMCLQENWCJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269923 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269923 SCANS=6064 39.023994 141.785187 41.039433 373.67099 44.979897 184.327835 54.033833 54.976555 55.030029 123.976624 56.013378 143.650833 57.023125 130.602722 57.070141 13436.789062 58.994659 104.721497 60.044422 129.278412 68.049835 848.834595 70.064865 94.386734 71.990585 278.069214 78.034233 84.090088 83.990646 147.149231 85.065857 163.694138 94.040848 60.584587 95.059486 67.41658 99.000465 531.248535 99.984955 431.096924 100.011108 137.610016 102.000793 322.065674 107.060974 202.51474 111.001205 155.923035 112.021072 608.786255 113.015915 188.140472 114.05687 107.56472 116.015823 68.493874 123.05574 109.967392 124.009773 145.553726 124.022072 310.359283 125.003983 2984.802734 125.015205 193.782059 126.00222 130.976303 126.012009 7527.595703 126.024658 79.203888 126.037292 126.079811 126.044136 73.203293 127.01355 135.482986 127.978416 262.245697 128.007568 114.868591 128.03035 68.3367 134.047897 60.170609 134.058914 56.124599 138.011902 248.104202 139.049484 76.343529 140.016571 2345.812988 140.027573 66.458931 140.033615 74.502121 140.042084 39.761459 140.999512 831.38501 142.99411 48.323032 144.02034 38.878212 150.014771 72.464401 152.016785 536.290894 154.032242 44.01255 155.014526 88.051292 155.020386 78.280396 156.022736 1574.755371 156.030899 71.134506 158.028046 2073.825928 163.052521 126.827988 165.020111 89.95446 165.025269 77.085358 166.030655 2780.795654 167.040222 118.649147 181.018051 137.110306 181.984268 70.355629 182.025986 210.31781 183.997452 63.091652 184.018631 266.39679 193.017426 238.321304 195.023041 156.289154 195.039062 94.283195 197.049606 2512.406738 198.045837 101.850182 199.994019 399.29129 201.043442 145.060013 208.994965 433.501373 209.013031 880.402771 210.020157 2905.800537 210.070435 114.757164 211.994461 121.967361 213.042984 402.006104 223.027847 181.908432 225.044479 152.656891 227.005432 1212.364136 228.999496 72.350502 241.023041 304.709534 241.039551 4210.780273 242.082886 338.525848 243.011993 52.563358 243.035156 95.030388 245.046616 115.785606 252.025726 78.511971 252.984985 128.722595 257.017029 762.014771 258.012665 42.160988 267.001862 60.802559 277.025879 40.690067 279.01593 82.940941 279.032898 162.304199 285.010925 1214.729492 294.079071 62.556164 311.064087 62.465672 320.027496 29.306791 324.060394 399.429291 349.03476 48.356426 380.046906 659.254333 398.05838 2158.171875 399.048096 47.081669 400.052551 17.538574 END IONS BEGIN IONS TITLE=CCMSLIB00016269925 PEPMASS=285.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Gangamicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(NC2CCCCCCC2)=CC(=O)c2c1cccn2 INCHI=InChI=1S/C17H20N2O2/c20-15-11-14(17(21)13-9-6-10-18-16(13)15)19-12-7-4-2-1-3-5-8-12/h6,9-12,19H,1-5,7-8H2 INCHIAUX=UCBSXTTUNYWOCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269925 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269925 SCANS=6066 38.002804 35.186249 39.023979 69.564056 41.038807 193.119781 55.054684 366.058136 57.070843 49.271042 67.053749 34.363983 69.070366 1158.576782 69.077057 23.185558 78.034027 30.478054 79.041611 169.392868 80.049286 222.414383 83.086334 67.668533 92.049873 237.729782 102.033958 30.562584 104.049965 88.781906 105.042473 38.06321 106.029472 37.494278 108.045166 132.454498 119.059937 29.820585 120.045143 83.18808 129.044464 131.354065 131.058472 27.598698 133.040573 81.108917 147.055908 444.530762 148.038971 624.191528 160.039154 48.284073 175.035599 72.722572 175.050217 3695.494385 175.061615 76.230873 189.065018 37.270016 285.157593 92.625061 285.164276 63.996326 END IONS BEGIN IONS TITLE=CCMSLIB00016269926 PEPMASS=321.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rodocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1 INCHI=InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22) INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269926 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269926 SCANS=6069 44.049793 4156.865723 44.054459 138.838058 55.053482 176.053848 56.048893 137.981781 58.06461 129.146759 65.037842 187.256607 67.054176 7038.965332 67.0634 38.260906 67.609962 17.327438 67.756447 25.765285 68.050766 39.258785 69.069412 399.407837 70.065193 948.866882 77.038345 428.927673 79.05394 3886.187256 79.064774 56.294807 81.069519 1286.147217 91.053894 139.681442 93.07019 959.557251 95.085358 1915.467773 95.096016 28.818827 96.07901 171.196228 105.069168 98.993553 107.08535 3263.14917 108.08004 64.048119 109.064819 73.804344 109.100945 3786.163086 110.096352 284.280365 121.101089 584.165588 138.10907 88.215439 138.127579 49261.667969 138.138214 36.739994 138.143631 160.066788 139.10672 49.955025 139.26857 21.25985 139.671753 16.843939 140.026901 150.610703 321.173798 698.076843 END IONS BEGIN IONS TITLE=CCMSLIB00016269927 PEPMASS=331.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL561074 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C INCHI=InChI=1S/C21H34N2O/c1-7-8-9-10-12-23-13-11-17-15(2)14-16(3)18(19(17)23)22-20(24)21(4,5)6/h14H,7-13H2,1-6H3,(H,22,24) INCHIAUX=PYKUTRHZEJHOFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269927 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269927 SCANS=6070 38.014828 59.828957 39.022457 176.055649 41.038521 660.567871 55.053879 94.071892 57.069981 8426.889648 57.07814 52.562057 69.068375 53.214581 119.085083 97.475685 130.066284 106.942039 131.072449 220.346512 134.094315 211.562195 134.394653 58.326347 143.072815 82.474007 144.080566 339.792297 145.075806 226.872177 146.08403 1963.372803 146.093338 338.019531 148.112091 561.261108 156.068649 69.360382 158.083679 286.470001 158.094696 222.188782 159.103683 118.042595 160.101074 336.446442 160.111465 425.429413 161.106766 3716.141602 161.121658 38.735786 163.123505 273.642242 170.081528 42.305649 171.091019 261.399628 171.097839 35.469597 173.107422 1945.176514 174.12645 31.351774 175.12265 7807.230469 175.133469 44.170689 176.134491 146.195145 184.097931 148.543274 184.110123 55.238411 185.107117 714.307312 186.114594 1703.22998 186.134842 17.263239 189.103622 64.863441 199.123505 822.251892 213.138809 867.754272 215.156601 55.514034 227.155319 193.061218 228.161591 897.011536 228.173447 45.233128 229.185089 53.050674 230.190994 757.224915 231.185562 224.298309 242.179672 274.877167 243.1884 56.361908 245.201889 976.823303 246.172958 3121.272461 246.208847 4267.563965 246.963196 19.750782 247.168594 60.107414 247.19342 18.661394 256.191315 1318.745117 257.20105 3848.614014 270.207367 125.312515 313.251007 128.824173 313.264191 8667.117188 313.276093 118.869728 331.258179 25.308607 331.275055 4905.235352 331.287964 128.78009 331.299103 40.287357 END IONS BEGIN IONS TITLE=CCMSLIB00016269928 PEPMASS=381.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Piclamilast [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C(=O)Nc2c(Cl)cncc2Cl)cc1 INCHI=InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23) INCHIAUX=RRRUXBQSQLKHEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269928 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269928 SCANS=6071 37.006863 54.221306 52.031826 72.354698 55.017628 660.223267 65.038132 768.06189 67.054161 1082.515015 77.038467 1518.400269 78.058014 41.827568 80.025589 147.217148 93.033142 716.684448 95.048218 374.340698 108.020424 1417.342285 111.043236 147.044388 123.044235 5500.361816 123.053719 114.513588 136.015915 69.522743 141.054901 386.256256 151.03894 19930.832031 151.050308 1218.599976 151.060989 51.538929 151.186066 17.020321 151.292297 19.810982 152.37648 10.752395 152.694992 19.695948 163.966354 92.09481 165.962906 48.9538 219.101425 4673.087891 219.113312 82.985481 END IONS BEGIN IONS TITLE=CCMSLIB00016269929 PEPMASS=436.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TRIMAZOSIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc(N)c2c1 INCHI=InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23) INCHIAUX=YNZXWQJZEDLQEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269929 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269929 SCANS=6072 43.0541 133.807434 44.049419 109.823616 53.038605 111.863609 55.054363 1173.776367 70.064835 697.670349 73.064262 538.076965 83.060677 110.934113 84.068604 83.082565 85.075844 131.727951 87.092033 70.218536 88.037903 270.256256 112.086876 74.998451 128.060272 102.048676 129.063461 78.874405 130.052292 47.186909 144.055817 58.604958 161.037613 63.459019 173.056442 111.712723 175.074097 111.562698 176.078537 83.895454 177.078644 47.421665 178.059082 141.440521 185.059387 96.321007 188.046814 154.046265 188.107117 57.279736 189.079056 116.845016 190.075165 60.207359 190.083405 210.728714 201.077133 90.343636 202.084549 108.951546 203.055359 141.14621 203.068741 463.551636 203.092087 154.787811 206.057602 216.114807 207.073669 63.403507 207.085815 84.410751 213.078232 186.27951 214.075302 59.80381 214.086502 116.419991 215.094254 189.444916 216.065216 165.737793 216.100739 369.090698 218.080536 784.063416 219.061615 86.550514 220.071167 82.551758 221.079239 402.538361 228.102768 60.963631 230.0811 113.129173 231.087997 2180.320312 231.112793 60.71965 232.084396 133.238434 234.074402 88.447006 235.081833 94.483124 235.10498 85.983116 236.090347 529.549377 236.100037 91.295586 242.078079 77.809944 242.109146 103.539024 243.088074 499.267029 245.104675 62.641869 246.115311 78.056366 247.08197 375.711365 247.118744 79.94957 248.101089 73.770622 249.098068 5866.858887 251.101639 76.925766 252.11882 184.647156 256.120087 52.02914 257.103363 417.183838 261.098297 368.298645 262.106079 572.515747 263.127625 49.971111 265.126862 67.409935 269.104431 51.232166 270.110168 75.499481 272.114807 194.381165 275.113434 734.072449 277.129456 1233.860107 277.141296 85.317459 284.116272 61.27597 285.122131 315.188843 287.136749 157.674942 288.142426 127.343513 289.134338 46.901592 290.124084 347.002655 301.084076 53.813164 302.123718 114.353348 303.146027 670.035095 304.141022 399.828827 312.111481 67.993446 313.117828 62.479816 314.124115 747.682861 316.104584 434.519806 316.113556 73.538826 320.137024 47.859867 320.159515 47.356247 320.171814 8685.50293 330.117859 523.735779 330.12735 177.849838 331.142395 74.94017 332.135406 1922.655762 333.131226 47.852993 334.11557 100.549812 346.150848 8321.053711 346.167542 48.168045 347.169037 85.505821 348.127563 95.092987 349.134888 105.01503 358.188446 166.783569 362.146515 97.898125 363.151855 135.611877 364.161255 5597.833008 374.17627 72.148262 374.186646 176.462769 375.188477 80.451195 376.183014 85.88472 384.166504 216.60408 388.161743 909.576111 393.197174 70.614342 402.172577 93.802185 402.177856 817.382996 406.172424 791.216614 418.190125 57.297653 418.208649 10143.739258 418.230408 107.492462 420.188965 637.746338 421.193939 678.349731 436.105682 51.784687 436.218872 39089.078125 436.243896 290.878754 438.198456 64.165428 764.241394 91.90696 END IONS BEGIN IONS TITLE=CCMSLIB00016269930 PEPMASS=287.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Demoxepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1 INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2 INCHIAUX=PSADRZMLSXCSAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269930 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269930 SCANS=6073 65.038422 132.784286 77.038414 2204.161865 91.053879 826.306946 99.000046 122.9673 104.049393 184.804459 105.033188 815.381775 110.999977 127.391853 116.049606 443.542114 123.994553 1487.557617 125.990128 67.264343 137.000443 121.316071 139.012054 85.121056 152.062363 80.180153 163.008301 229.096985 165.022308 121.43856 167.075027 68.801247 179.984573 2283.735352 180.021118 186.972473 191.068817 84.633423 203.073151 101.540581 205.089157 28.295689 206.079666 196.538239 206.086823 54.079533 207.068176 659.140625 208.078583 132.22084 208.099442 205.982681 214.041794 695.856689 222.091446 125.923157 227.049026 690.27887 228.043869 418.106781 230.036087 462.049316 234.078079 84.72261 235.087234 526.415466 240.042374 161.420441 241.052505 1150.47937 242.036041 1207.967773 253.036392 30.405125 256.05426 253.307495 269.04718 1762.88208 287.058136 2246.54248 END IONS BEGIN IONS TITLE=CCMSLIB00016269931 PEPMASS=490.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162166 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1cc(C(=N)N)ccc1)C(C)NC(=O)c1ccc(-c2cc(OC)c(OC)cc2)cc1 INCHI=InChI=1S/C28H31N3O5/c1-17(23(28(33)36-4)15-18-6-5-7-22(14-18)26(29)30)31-27(32)20-10-8-19(9-11-20)21-12-13-24(34-2)25(16-21)35-3/h5-14,16-17,23H,15H2,1-4H3,(H3,29,30)(H,31,32) INCHIAUX=MSIXFONROGKIIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269931 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269931 SCANS=6074 55.016571 29.939243 81.033707 74.224312 116.049194 1758.507812 117.071449 40.084892 118.067276 33.61451 127.055153 39.631107 128.062454 117.015129 129.069931 418.30249 131.0858 97.284164 132.044785 97.709999 133.076752 318.315918 134.083832 923.469971 139.053741 137.904587 140.062576 94.6968 141.070251 125.572769 142.077698 111.492378 147.091354 133.880157 152.060013 265.518707 153.069931 375.042511 155.04924 167.298996 155.057068 70.872841 155.086243 56.94772 156.080917 748.875732 156.087189 25.586597 157.063049 51.309723 158.061096 45.049492 158.096039 354.797333 158.103226 41.251209 163.087631 81.961548 167.047028 151.441483 168.057236 152.54097 169.063934 1300.330566 170.066223 31.860498 173.10527 21.743563 173.110275 28.645458 175.086121 392.919464 175.123077 1537.303345 182.072906 4324.736816 183.045135 253.037277 184.076675 863.00415 184.089233 16.671167 197.056976 57.623783 198.067627 2311.914551 201.103073 136.520599 207.11644 28.554489 213.090942 3674.438232 213.112686 72.539177 215.110855 36.975006 216.103607 80.315399 219.112991 316.270081 225.057755 17.425356 226.062332 53.895439 233.128586 890.194702 234.138 93.895096 240.102402 267.759033 240.890564 29.671917 240.956482 13.695447 240.992645 30.352352 241.010559 51.281811 241.046234 56.472488 241.070984 54.157787 241.086487 65258.035156 241.105011 754.095215 241.317215 13.524904 241.538406 49.040627 241.547867 51.554459 241.953476 12.711899 242.036545 13.218216 242.196884 13.228717 242.20932 23.995245 242.234512 14.491335 242.297028 23.405188 242.311722 11.874994 242.354874 23.859344 242.389954 13.385138 242.400757 13.956834 242.50798 11.140658 242.533981 23.253851 242.584869 33.492901 242.719498 18.858803 242.808334 23.113985 242.847702 18.228653 242.9263 10.850653 243.43132 13.852349 258.114807 160.191376 441.183075 39.906052 474.211304 124.784782 490.234375 1559.495972 END IONS BEGIN IONS TITLE=CCMSLIB00016269932 PEPMASS=459.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Motolimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1 INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30) INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269932 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269932 SCANS=6075 41.038151 80.149483 43.054379 135.708084 55.017242 77.238678 55.054104 2876.727783 55.060356 21.323463 56.012367 226.116837 56.048687 72.602943 69.032494 45.168697 70.065414 589.317139 98.059769 3170.840332 98.072281 41.79668 100.111549 113.348869 102.128288 542.716187 128.105743 53.432404 156.068649 50.698734 157.075333 15.841369 173.082535 70.875778 205.089645 138.014999 220.078049 35.381386 230.080612 34.384853 230.087769 37.190132 231.090927 1456.24231 232.099258 2084.92627 232.110062 123.434555 233.08461 76.843849 259.076263 59.111591 259.087585 1472.642944 260.093567 138.753082 275.117676 52.654079 287.080475 224.527924 287.121124 124.088913 302.12793 123.330399 302.158783 18.933126 303.133636 52.338089 303.14856 428.82254 315.144073 60.797192 329.155762 155.219696 329.932983 32.476376 330.123138 44.471573 330.160309 31280.671875 330.182037 44.05608 330.688232 10.311583 331.132843 80.724487 331.143494 488.979797 331.179688 103.961845 331.337341 24.607536 331.585052 15.400051 331.618439 12.079522 331.718414 29.274746 331.994141 12.782632 332.083496 24.075144 332.282196 21.688326 332.330872 15.245501 332.63089 11.485673 358.138123 40.939407 358.154755 25521.779297 358.177277 205.904007 358.483063 19.675333 358.958221 22.564186 359.140015 54.919071 359.674988 41.169571 359.846436 14.565845 360.109894 24.340574 360.202057 33.267208 360.304504 13.46068 360.909943 23.722469 376.164764 193.926407 376.17099 26.00889 459.276001 1880.775879 459.309082 22.186981 END IONS BEGIN IONS TITLE=CCMSLIB00016269933 PEPMASS=453.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etripamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1cccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)c1 INCHI=InChI=1S/C27H36N2O4/c1-20(2)27(19-28,23-11-12-24(31-4)25(18-23)32-5)14-8-15-29(3)16-13-21-9-7-10-22(17-21)26(30)33-6/h7,9-12,17-18,20H,8,13-16H2,1-6H3 INCHIAUX=VAZNEHLGJGSQEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269933 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269933 SCANS=6076 41.038826 106.851082 42.033905 90.275871 44.049835 1979.52771 44.054211 112.290588 58.065228 1452.045532 59.01215 452.64743 67.054718 164.930267 69.069275 150.681 70.065247 425.90976 71.08432 39.524368 72.080933 205.430817 77.038269 517.655884 79.054329 552.130493 80.04921 229.048416 84.080559 569.422913 86.096512 3131.028076 86.107407 44.431171 91.05381 3032.05957 93.070236 259.04541 94.041603 77.739845 94.064835 605.362915 95.049683 157.343246 95.086487 245.097549 96.081551 760.271729 103.053764 2760.509766 104.063545 213.043869 105.070404 973.600769 107.04937 226.803406 107.084694 102.289597 108.079788 147.810822 110.097061 92.02784 115.05584 282.522644 117.070251 694.835876 119.085258 691.846252 120.079521 60.959816 121.065109 719.898315 122.095329 777.074646 124.0522 433.496246 131.049149 8587.447266 131.06604 29.922987 132.078461 93.654465 133.064774 479.477631 135.043396 126.080345 136.050659 692.770569 136.088943 68.150185 138.066986 1067.795288 146.060013 169.504593 146.071609 332.355225 146.095734 73.862831 147.083176 125.552147 149.058945 302.145172 151.075424 4359.638672 157.089752 28.630463 159.083344 177.866241 160.075943 356.453705 161.061523 77.436577 161.096786 107.713417 163.075211 2888.59668 165.091553 1639.72876 175.061462 104.020126 175.073929 117.074341 176.070236 378.337585 176.1073 767.873596 177.090927 2341.97998 178.086197 68.789864 185.086929 107.415779 187.09874 334.402435 188.071426 147.897949 190.085037 79.79319 191.106918 524.000122 192.102783 574.826599 192.114105 128.183838 194.117691 436.181793 200.106232 98.74456 202.086411 230.204239 202.124817 233.457596 205.124222 97.304443 206.121765 334.207336 214.12204 132.3647 216.101776 80.648155 217.120728 66.225914 218.118134 1161.431885 227.115982 134.189606 232.133942 601.119812 233.152679 788.547058 243.138138 410.873962 245.140762 398.038727 247.134857 61.529621 260.164612 4087.999512 260.184387 64.102615 261.159546 7882.330078 262.151886 66.950226 264.200684 288.113861 288.198212 66.934219 289.191681 203.22052 291.203949 72.012886 291.210968 59.916775 303.207214 882.931152 342.169098 64.137131 384.215485 27.442156 394.242798 115.249855 394.253815 43.814682 411.2258 75.753647 421.248596 4755.296387 422.311096 40.612621 426.265656 114.164772 426.269806 109.573761 453.242615 130.305679 453.275055 12842.617188 453.296509 51.148605 453.349182 41.095375 455.540771 18.660383 455.589142 31.035259 END IONS BEGIN IONS TITLE=CCMSLIB00016269935 PEPMASS=299.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=norethindrone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C INCHI=InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3 INCHIAUX=VIKNJXKGJWUCNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269935 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269935 SCANS=6078 79.053101 200.211929 91.053574 105.98674 105.069984 205.823318 109.065445 304.96524 117.069099 299.551453 119.085617 149.492752 129.070343 52.221275 END IONS BEGIN IONS TITLE=CCMSLIB00016269937 PEPMASS=412.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1-(2-(1-adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccncc1 INCHI=InChI=1S/C26H41N3O/c1-2-3-4-13-29(25(30)28-10-5-6-21-7-11-27-12-8-21)14-9-26-18-22-15-23(19-26)17-24(16-22)20-26/h7-8,11-12,22-24H,2-6,9-10,13-20H2,1H3,(H,28,30) INCHIAUX=AIUJHENHBJHHMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269937 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269937 SCANS=6081 39.023422 176.59314 41.039219 720.708618 43.054657 1545.25647 44.04911 197.528351 55.053612 711.612427 57.07008 84.756653 65.038513 313.9888 67.054359 3018.922119 69.069893 546.707275 71.085403 615.000366 72.044327 454.53067 77.038765 1106.016968 79.054123 6676.963379 79.06369 136.578094 80.049362 412.437103 81.069717 10028.128906 83.085587 1403.601562 88.112213 1596.615112 91.054291 2155.146484 91.066551 91.214813 92.049698 1851.486572 93.057083 4360.847656 93.06971 13776.327148 94.079109 200.874664 95.04895 107.102585 95.085243 4286.140625 95.092491 218.659851 97.101547 544.713074 103.052963 458.922485 105.05809 146.328964 105.070259 543.924377 106.065544 565.793274 107.085426 12560.102539 107.099319 273.250519 107.837906 24.190126 109.101395 445.437317 118.065086 953.805847 119.086258 168.84227 120.080399 24126.166016 121.101143 5234.865234 121.503052 26.378326 128.106537 179.789047 133.10054 226.551483 134.083466 222.273224 135.093628 172.106445 135.116684 36016.308594 135.131607 377.158112 161.131531 302.952576 163.086334 47698.140625 163.10022 202.86116 163.148468 5172.145508 163.167557 89.271889 163.860397 27.595064 164.171127 20.946779 164.255936 30.216738 164.620972 25.889704 180.174942 642.604919 250.019333 71.030464 250.134232 55.971462 250.190582 351.799042 250.253662 85137.429688 250.272324 1398.072876 250.721451 137.851273 251.388947 33.971462 251.415131 30.838411 251.545242 40.785191 251.6418 55.404938 252.010681 69.271889 252.349533 21.946779 252.425949 42.081757 276.23288 548.538391 293.257355 454.489594 319.276031 305.507507 412.332703 21602.222656 413.37326 67.787117 413.893951 53.001926 END IONS BEGIN IONS TITLE=CCMSLIB00016269938 PEPMASS=497.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selexipag [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 INCHI=InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31) INCHIAUX=QXWZQTURMXZVHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269938 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269938 SCANS=6082 41.03849 167.157654 43.017284 82.250671 43.054134 217.614716 53.038605 147.951675 54.032631 140.624756 55.05444 3162.522217 57.069801 159.312927 58.028252 396.712372 58.064964 338.940643 59.990826 99.488304 67.028404 84.580429 67.054153 347.497955 68.048439 151.665314 70.027397 101.40377 70.064835 1210.723022 70.073334 90.570877 71.049477 505.654419 72.080841 914.901917 73.064171 445.438629 76.039413 2677.522705 78.000572 4060.150635 78.984406 185.709839 80.049545 158.687225 81.043892 182.244736 81.056648 78.458153 82.065346 579.264221 85.064301 451.373505 85.070229 179.09314 88.03978 390.807861 91.053764 800.685608 94.065811 277.064911 95.060173 259.690002 96.011169 1756.469482 96.080353 126.526962 97.07489 208.772186 98.094727 160.18605 103.054039 3284.946289 104.049187 1394.229614 108.011429 1678.476074 109.076714 137.559158 110.005898 83.516655 110.095535 99.42971 112.0765 136.492752 112.111565 218.656082 116.050209 155.462311 117.05719 92.440781 118.06472 286.213928 120.081116 159.967499 121.075325 228.26857 123.093246 87.704689 124.074043 79.345039 128.049011 1443.273193 130.064804 583.323975 130.086288 379.396362 131.05986 118.606293 136.00592 6736.751953 138.002686 122.800713 143.059906 218.203232 145.075562 228.394135 146.096375 119.816063 149.106827 255.634506 150.057709 403.337891 152.063141 120.52092 154.016891 541.028198 155.060791 978.081177 155.087189 166.05246 157.073975 225.045288 158.096527 226.50267 166.015686 220.155273 167.079117 79.333504 167.087234 404.784821 170.095337 236.197571 177.071594 136.305313 178.077744 320.431305 179.085144 421.447876 182.066452 242.120697 193.088089 454.263855 194.097198 586.179321 204.081375 706.927307 206.096512 278.696106 208.065384 440.486389 209.107162 128.668045 211.109711 89.469238 221.107086 1828.74939 232.098526 131.387115 233.107697 2269.769287 246.104263 172.585556 247.106689 349.744476 247.12587 104.5513 248.118896 1830.371338 248.132431 118.762314 260.118256 7747.585938 260.131134 81.64888 261.140564 302.372131 263.15921 370.267426 265.122314 208.990387 273.138519 333.960358 273.144867 130.78331 274.134064 698.342163 274.144501 107.669167 275.153381 200.851501 285.140106 477.161316 287.154541 255.852295 289.149231 124.671494 289.157806 455.494965 290.166382 1424.811523 300.148926 1426.258667 302.118195 110.992683 302.165039 26354.347656 302.185974 206.57135 316.179535 234.662842 318.160431 697.249573 320.175537 994.782593 330.151306 79.91124 332.175598 2779.973389 344.211609 4232.623535 359.186951 2385.245605 360.174194 94.870506 362.222198 734.618225 375.226624 106.966667 376.190796 92.078384 377.197144 14387.99707 378.185272 949.949036 394.178314 98.172073 401.234772 2173.478271 419.243195 5638.284668 420.2276 1075.950562 421.24176 87.433502 438.146515 159.38887 440.166351 105.682915 453.156128 80.972305 454.163727 489.227356 455.174561 40869.453125 455.202118 389.815063 457.153473 156.513306 497.184296 120.65274 497.222168 29107.144531 497.241974 83.030441 497.25058 126.607903 499.219055 856.714539 END IONS BEGIN IONS TITLE=CCMSLIB00016269939 PEPMASS=442.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ragaglitazar [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28) INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269939 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269939 SCANS=6083 372.045258 22.0 423.742126 11.0 442.034058 50.0 442.162842 88.0 442.22229 69.0 443.676727 23.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269940 PEPMASS=420.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ragaglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28) INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269940 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269940 SCANS=6084 91.053787 514.808777 104.049393 269.657532 116.050568 117.642464 117.057121 643.617188 117.069664 106.963181 132.044479 157.438675 149.05838 131.025085 154.065323 155.270706 165.07045 406.661133 167.075363 215.537491 182.06015 1754.802612 182.096893 507.412354 183.067688 6547.304688 184.087173 30.308163 196.075851 137.163696 210.091431 2428.679443 END IONS BEGIN IONS TITLE=CCMSLIB00016269941 PEPMASS=436.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9452900 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 INCHI=InChI=1S/C26H23NO4/c1-29-24(28)18-30-22-14-8-9-19(17-22)15-16-23-27-25(20-10-4-2-5-11-20)26(31-23)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3 INCHIAUX=FBBNYSDJDZOGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269941 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269941 SCANS=6085 110.068077 142.0 189.038849 37.0 263.200562 98.0 380.24826 88.0 425.878632 11.0 436.13797 138.490189 END IONS BEGIN IONS TITLE=CCMSLIB00016269942 PEPMASS=414.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9452900 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 INCHI=InChI=1S/C26H23NO4/c1-29-24(28)18-30-22-14-8-9-19(17-22)15-16-23-27-25(20-10-4-2-5-11-20)26(31-23)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3 INCHIAUX=FBBNYSDJDZOGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269942 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269942 SCANS=6086 45.03347 576.943237 51.022411 547.148193 55.017838 885.421387 73.02861 306.393219 77.038254 9222.711914 78.046181 1362.529175 90.045677 95.015182 91.053978 11881.966797 91.064636 148.715576 93.069946 1481.706665 95.049919 550.932068 102.046066 296.968567 102.953766 85.408386 103.041924 150.56131 103.054459 121802.234375 103.066376 4017.499268 103.348579 300.983734 103.354446 300.019165 104.024269 84.652328 104.049568 6501.933105 104.915741 88.431152 105.033409 32082.785156 105.045296 413.448578 105.070114 5947.072266 105.0811 147.100769 106.045959 91.030357 106.064285 590.338989 107.04895 2967.168213 115.053711 2579.757812 116.049271 933.08667 117.033539 257.300842 117.069778 2757.159912 119.048866 1755.757935 119.059639 231.900253 121.064339 6210.695312 127.054283 478.059631 128.049255 1956.719971 128.058365 242.667511 128.063431 192.78894 130.038513 173.075897 130.064987 11613.929688 131.049133 4991.104492 132.044296 1208.238159 133.064606 7840.8125 143.05867 180.776291 145.064285 3681.562012 146.059998 826.781738 147.042709 724.300049 148.074097 344.399872 149.059723 807.886536 151.055496 599.633728 152.061234 6936.25 155.063126 205.342606 156.044113 845.210327 158.058731 820.500549 159.054337 1127.29895 160.075348 3215.185547 161.059509 17970.548828 165.069824 8389.272461 166.062714 142.251541 167.085434 45159.597656 167.099808 387.328888 172.074203 208.441269 176.061752 404.969452 177.069321 3389.04126 179.069977 6006.394531 179.085175 2686.769775 183.081558 390.824371 191.075317 131.224014 191.084137 520.332214 192.081207 233.636276 193.087662 2148.568604 193.101456 96.0 194.072372 1313.114014 194.096527 2322.383057 195.080383 14520.166992 195.092789 247.065979 205.084106 610.427063 206.072693 113.068306 206.096405 9807.474609 207.081085 1509.064697 208.075592 154.302124 209.094971 522.36853 210.09079 371.3461 211.096954 118.314781 217.086853 152.058182 218.097031 606.444031 219.080444 227.504517 219.102585 941.381714 221.088898 117.924591 221.102737 100.015182 221.119324 1197.629883 222.091858 890.359436 223.111633 699.742798 230.096497 79.010117 231.079758 237.060715 232.085052 153.09108 233.09288 279.066956 234.091125 11920.512695 235.076218 113.664978 235.098846 16244.151367 235.119568 131.652328 240.080048 92.027832 246.091202 601.496033 247.09903 3893.545898 250.088974 197.25882 259.099091 149.050598 263.096924 237.859787 263.124969 82.649803 267.104095 183.642212 282.128998 435.108795 283.108856 105.691856 295.115723 179.745941 306.126221 402.801208 307.128937 154.753525 309.127136 451.992676 310.131622 138.080963 318.128662 324.441315 322.122192 83.01265 323.131775 139.42717 324.126312 110.84568 324.137177 633.938232 326.154327 1384.570435 336.138702 1635.682861 337.121735 365.316223 340.135834 1245.487549 341.141205 7228.287598 354.149231 14847.418945 355.169983 195.744888 368.165192 113.962051 382.144196 3214.939209 383.166321 81.35273 386.174927 483.057098 387.183075 107.053131 396.151978 168.665741 397.161957 131.312256 414.005615 110.361183 414.101654 124.362846 414.125641 217.994904 414.171478 99876.554688 414.194794 2464.395508 414.332764 132.75592 414.775543 98.672028 415.116425 81.29454 END IONS BEGIN IONS TITLE=CCMSLIB00016269943 PEPMASS=463.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydrocortisone hemisuccinate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30) INCHIAUX=VWQWXZAWFPZJDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269943 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269943 SCANS=6088 43.017918 213.054626 55.018162 558.911438 55.055447 56.444408 69.033386 134.162888 71.049522 23.177607 73.028343 1301.073853 79.055069 262.202393 81.069618 146.907288 83.049065 186.118408 91.05442 197.090836 93.069405 513.962646 95.084793 148.007355 97.064148 1196.94873 99.043068 153.209824 101.023102 2175.811035 101.027931 24.196585 105.068764 343.768005 107.085907 219.338028 109.065102 656.371948 115.075089 35.995998 117.0681 84.512474 119.085159 741.104858 121.064682 1641.060913 121.101074 87.217674 123.080681 502.0177 127.075378 64.401604 129.067627 90.341637 131.0858 243.187759 133.101059 188.418701 135.081268 208.667847 135.117569 83.840515 137.059174 16.422356 137.096695 63.215279 143.085831 327.046753 145.06575 30.378212 145.100266 331.128113 147.080414 189.785294 147.11676 99.956589 155.08606 203.88588 157.100525 134.017105 159.080978 177.18396 159.116943 176.978043 161.092545 127.367844 161.099258 86.895683 163.113556 290.063141 169.102951 235.548706 173.133759 183.436462 174.100052 125.06205 175.113342 159.191238 183.116928 279.783447 185.093079 50.635872 185.097626 76.343109 185.132812 77.077225 187.109406 244.296188 189.129257 77.612724 195.117737 119.404152 199.110703 116.590614 201.129395 84.637581 207.114044 155.829224 209.131577 131.492004 211.113525 73.088623 211.151779 63.635773 213.129028 132.914963 217.124207 75.152435 223.149872 175.462448 225.12738 116.978859 225.163086 17.302935 227.142822 148.761032 229.158859 48.458313 237.124008 63.24382 239.143005 220.988281 239.182724 50.745323 241.152817 78.352242 241.160294 383.504272 249.163269 194.00708 251.143677 105.473907 253.160141 133.975845 257.155273 49.245613 265.158661 57.468487 267.138428 39.583839 267.173187 288.600128 279.176453 87.510132 281.191589 76.887833 285.184357 47.662155 291.175964 165.924545 298.18985 146.513428 309.185089 840.350769 327.197662 522.187378 345.197937 30.10372 345.207397 193.820786 427.210449 48.048378 445.220581 54.0373 END IONS BEGIN IONS TITLE=CCMSLIB00016269944 PEPMASS=359.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DSM421 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2cnc(C(F)(F)F)cc2)c1 INCHI=InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3 INCHIAUX=HDLFZCDEGAWEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269944 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269944 SCANS=6089 42.033287 60.397083 45.013191 33.362312 46.009155 22.216578 51.02364 184.727493 53.038746 104.665604 53.9972 85.329933 54.034172 245.299927 55.029636 91.856064 58.008224 131.46582 64.018356 1113.05249 65.013771 88.71347 65.026413 53.281742 67.042007 40.276306 68.024567 249.841705 69.043983 24.213972 71.029907 90.900047 72.024727 564.975159 72.034508 45.740139 74.039619 35.39323 75.005409 23.109543 78.029121 46.764679 78.034187 360.830139 79.030029 163.367615 81.045609 96.09552 82.028435 36.30714 82.040123 636.130676 84.024338 1046.104004 84.029205 60.798763 84.03289 30.800001 89.020515 39.25803 92.024513 338.500183 92.049294 45.427002 93.042381 21.097914 94.050354 28.959042 96.024384 117.950058 96.055695 227.441742 98.039925 7544.083496 99.036446 140.687042 104.013962 23.919285 104.031578 22.159676 105.045044 377.243195 106.039246 91.443047 110.027107 48.316212 110.037704 28.614103 112.030373 673.947998 119.034195 28.364746 120.055214 40.590027 124.02018 35.506737 125.050835 3692.614502 125.059128 31.236483 125.064583 21.110174 126.017769 45.990124 126.045883 65.382202 127.021057 40.993008 129.056168 53.915649 133.050247 1273.458496 141.025299 24.614244 146.020996 634.869873 147.066162 26.27577 147.071518 51.51273 152.962158 36.3634 153.045837 80.501984 153.057159 21804.810547 153.066467 87.102982 153.072067 197.280029 154.053635 240.926407 154.341583 21.134151 164.030945 58.166752 166.063141 21.52244 167.041763 53.690311 167.071503 142.374802 168.036209 89.419792 173.063324 4056.602539 183.065628 44.058506 187.048538 27.981546 192.03537 37.330978 199.082047 34.119267 206.051208 29.908047 207.048157 47.252605 211.049118 412.348083 212.044586 84.459534 213.044403 33.869579 227.056885 32.236053 233.064087 25.316294 234.067368 38.561069 249.089447 22.741068 253.060226 25.725573 253.069656 917.102295 254.065613 35.563354 269.092926 22.800875 269.096008 42.147251 270.098663 30.752602 275.085968 174.352966 279.079468 34.050747 290.078217 22.023481 291.088898 31.316248 295.091064 105.293777 298.070374 24.842749 299.075256 21.927082 299.087036 167.693771 319.080231 60.109802 319.091492 1354.077637 320.08551 45.958782 325.592255 26.64497 338.961365 22.227287 339.076965 36.37606 339.097748 24761.474609 339.11438 22.644917 339.119904 212.114304 340.090332 23.912176 340.114349 34.89555 340.133911 24.648132 340.271423 21.712587 341.089081 50.280231 341.10968 21.863325 359.07309 40.27906 359.088348 41.03875 359.104065 26319.798828 359.127136 157.397232 360.808289 21.965153 361.114655 24.364975 END IONS BEGIN IONS TITLE=CCMSLIB00016269945 PEPMASS=623.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1779419 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1 INCHI=InChI=1S/C31H31ClN4O6S/c1-33-19-20-6-13-28(41-3)25(17-20)31(35-15-4-5-27(35)29-34-14-16-42-29)24-18-21(32)7-12-26(24)36(30(31)37)43(38,39)23-10-8-22(40-2)9-11-23/h6-14,16-18,27,33H,4-5,15,19H2,1-3H3 INCHIAUX=CCDGXHHJZYGCCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269945 SCANS=6090 41.027275 55.936779 42.034027 444.435425 42.03783 71.29969 44.050304 706.691772 51.022881 68.31739 77.038666 5671.665527 77.045502 96.86834 79.054375 1161.096191 91.05439 129.904846 92.025696 1618.587158 95.04937 556.575928 105.043648 125.597626 106.041359 628.274475 106.049179 55.354816 107.049103 12105.667969 107.071922 66.242905 119.048927 62.682465 121.064766 658.998413 123.044067 13074.873047 123.053673 92.660721 125.059875 2747.977295 125.068459 57.916668 134.036484 423.266205 135.055389 12200.898438 135.069031 276.378937 136.051514 82.952751 151.019669 168.648529 153.015869 85.244545 155.01532 371.966614 171.011093 23319.199219 173.006699 1199.985718 179.012207 62.968586 185.025833 54.498463 193.08812 125.854935 220.073441 112.779793 221.084412 321.16745 222.090118 392.652405 226.040741 173.887527 227.0513 212.719711 228.040146 107.441078 228.060165 73.58847 242.037216 120.654083 243.041733 108.589676 244.036621 81.27166 244.050858 119.130539 245.061157 234.306412 247.056503 73.323059 248.071838 84.746574 249.079727 66.329201 250.08429 96.459229 252.102203 65.585304 254.037628 522.256104 255.044571 1101.959839 256.034241 118.470543 256.037903 118.96051 256.052734 5229.220215 256.072174 73.723419 257.040009 288.556671 257.047424 101.451538 258.049286 1695.83728 258.066711 56.736481 266.036896 144.782837 268.017365 190.563644 268.050354 146.330032 269.08609 93.485565 270.032166 144.974655 271.038177 155.609467 282.031525 124.547859 283.039703 11946.042969 283.052399 111.977692 284.031982 122.867249 284.057556 61.43829 285.03717 3928.330322 285.069275 98.996712 285.079102 299.825226 286.03421 96.728035 286.046906 57.351559 286.058014 985.454224 286.068359 62.512402 286.086029 1043.909668 286.098236 66.376846 287.067444 71.347244 287.074493 120.364113 287.092834 61.526474 288.050537 64.297699 288.058899 149.674515 288.082306 284.28476 297.079559 1743.392822 298.077393 79.88588 313.075439 543.649292 314.081543 1135.139648 315.072296 324.361633 316.083496 57.843559 320.073914 92.054123 334.096436 54.850037 338.080811 95.34259 352.061798 90.78241 364.094788 63.463608 374.079895 73.696106 376.09729 87.329338 388.083527 179.451187 390.08667 443.460327 390.091644 169.192123 390.105225 74.738533 391.083527 84.759964 392.082703 59.373047 392.095123 123.85511 394.108948 66.875168 403.108948 145.925186 404.095062 61.036434 406.094604 133.942825 414.05957 162.796692 420.111603 72.329445 421.09845 74.544289 421.11142 77.332977 421.120178 125.525589 423.116913 113.816818 426.053314 172.677811 426.060547 151.869202 428.054321 86.97065 428.074738 58.745995 430.068909 67.549606 442.052704 198.325455 444.046387 60.706078 454.051422 14691.024414 454.071991 107.506836 456.048828 6236.235352 456.066498 7815.553223 457.090668 62.297226 457.097931 126.622917 458.039795 61.765888 458.063629 3400.153076 459.100189 98.231575 460.058777 93.075722 485.095215 707.174072 486.100555 90.419823 487.094818 395.835846 523.077515 64.756432 564.141479 82.478958 574.122192 85.19442 592.125732 59.180069 592.132568 379.080017 593.124695 82.363602 593.131287 63.163208 594.132202 194.232437 END IONS BEGIN IONS TITLE=CCMSLIB00016269946 PEPMASS=493.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vorapaxar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ncc(-c2cc(F)ccc2)cc1 INCHI=InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34) INCHIAUX=ZBGXUVOIWDMMJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269946 SCANS=6091 44.012951 47.705963 55.018723 72.567215 55.054604 85.821907 56.049614 107.570404 62.023872 1176.136108 67.054253 668.275879 69.031036 41.970646 69.069328 97.559753 77.037727 55.977905 79.054588 484.479034 81.070633 262.045807 90.055161 253.919235 91.053833 1782.112061 91.0653 51.348217 93.070274 654.348328 94.065094 39.868999 95.084373 62.520634 103.054977 49.221848 105.06945 1425.207397 107.085167 122.768517 115.052612 54.924084 117.059868 62.785366 117.069107 824.739746 119.084557 419.487122 121.102623 191.910706 122.059799 59.796249 122.096237 69.322769 129.068802 448.888489 131.085159 542.211304 133.044937 77.594826 133.065582 79.182831 135.081665 68.882057 137.119141 62.214725 141.070694 121.831902 143.085159 531.779602 145.101227 1400.788086 147.115631 324.685974 156.09375 56.248344 157.098923 208.753937 159.116699 369.523834 165.069183 162.441864 169.103073 161.845139 171.080566 78.202881 171.116226 1102.015625 173.061066 96.929329 173.066406 137.323792 173.094315 105.135765 173.132477 250.641708 174.071426 671.181335 175.110245 32.713531 181.100525 133.88533 186.070679 474.393768 187.078751 1476.858398 192.07872 52.38575 199.111633 407.72757 200.088028 1228.266113 211.079865 270.037109 212.0867 6124.398926 214.066437 351.369019 214.122452 88.284492 217.121414 66.127579 224.087051 330.866516 226.101608 1510.665405 227.09845 51.632511 227.116531 119.175354 236.122589 72.972359 238.103943 395.679535 240.11795 282.647064 250.104294 190.863861 252.119568 327.564972 254.134338 146.62384 262.102753 73.713509 263.121948 47.470448 264.119202 247.591339 266.133453 269.103333 278.131683 129.867981 280.149841 52.033722 290.134857 1140.536987 302.135468 124.804581 304.148956 321.184967 304.157654 115.874367 305.148743 189.915863 305.160706 420.828705 310.125763 95.237358 316.148346 281.446564 329.158661 95.575134 330.164734 272.725006 332.179901 1032.07666 333.14093 270.465973 338.15863 48.632847 342.161682 75.137863 347.155396 100.081123 356.179016 115.416985 358.19693 6538.921387 358.218903 93.11245 368.180847 314.873352 376.208038 136.260086 376.224091 58.553867 379.184753 269.930969 385.206879 172.050964 386.191956 2687.075928 401.202026 2464.1875 401.23407 21.924826 403.192627 70.636269 403.223663 241.429443 404.202393 6265.020508 406.794617 70.616333 411.187408 162.347885 419.210388 103.234444 421.230469 55.817028 429.196777 1671.005859 447.208221 10496.501953 447.247223 255.295166 447.303284 33.176601 448.189178 113.713379 448.24826 350.198212 449.264008 219.677399 457.22995 149.01123 465.21994 141.354263 475.241302 539.487366 493.250122 7767.120605 493.286102 57.371086 496.361053 14.858343 END IONS BEGIN IONS TITLE=CCMSLIB00016269947 PEPMASS=381.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trabodenoson [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19) INCHIAUX=AQLVRTWKJDTWQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269947 SCANS=6092 41.037891 337.681427 69.069481 1460.591797 81.044365 75.213013 96.05555 84.795853 108.055023 66.184059 121.050072 96.387505 123.06575 81.648323 133.050339 535.44043 136.061478 1409.072998 148.061722 181.600052 149.070786 753.294067 178.057327 51.357342 178.07251 9202.726562 178.103027 19.170162 179.066833 123.197983 204.124252 528.771057 217.133087 155.035904 246.13501 22687.201172 246.155136 41.444698 246.94278 23.111166 247.168411 46.902805 247.534698 32.355991 247.760468 32.017551 248.363083 27.320307 260.150879 180.328232 288.135468 50.907734 288.144073 132.788513 END IONS BEGIN IONS TITLE=CCMSLIB00016269948 PEPMASS=323.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tolnapersine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1N1CCN(C2CCc3c(ccc(O)c3)C2)CC1 INCHI=InChI=1S/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3 INCHIAUX=ZYGBSDBJSDMKLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269948 SCANS=6093 77.038528 124.641426 79.054016 91.580688 91.05397 1756.116333 104.062012 112.855927 107.048737 2188.970215 115.053642 62.828003 117.059334 86.079613 117.069527 174.699234 119.049316 51.969757 119.073059 173.549606 119.085381 1586.75354 127.053856 68.90004 128.061264 117.294807 131.04985 121.6642 132.057129 1073.200928 132.080841 57.416771 134.096909 548.516846 147.08046 6683.338867 147.091431 58.387516 147.098389 95.044182 177.138245 793.734802 323.211395 216.382584 END IONS BEGIN IONS TITLE=CCMSLIB00016269949 PEPMASS=256.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atomoxetine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCCC(Oc1ccccc1C)c1ccccc1 INCHI=InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3 INCHIAUX=VHGCDTVCOLNTBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269949 SCANS=6094 42.032879 419.852509 43.042183 38.776619 44.013294 37.854065 44.021866 63.932163 44.031818 16.299622 44.049038 18976.111328 44.054703 167.647217 44.057323 50.908615 44.827045 12.733366 45.055473 43.379406 65.038467 30.098087 77.036995 17.916277 91.05468 266.058258 115.054207 121.718407 117.069389 465.533447 121.064644 122.05867 197.097641 25.4158 END IONS BEGIN IONS TITLE=CCMSLIB00016269950 PEPMASS=475.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [CCS=208.96]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1 INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23) INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269950 SCANS=6095 53.038155 2816.204102 53.046326 46.653625 80.986435 72.260788 81.033058 65681.84375 81.043396 922.741211 81.294952 79.524391 81.656746 32.35894 81.737686 19.438023 81.754318 33.611919 81.795227 23.998711 81.953453 27.435663 82.11705 13.165933 82.553566 15.274313 82.903885 32.559425 92.023109 61.26667 109.049477 174.961807 119.034805 2209.567871 132.080582 90.020149 135.92894 18.75334 136.042496 56.799515 136.061646 63758.179688 136.072357 137.919785 136.669464 16.175982 136.827545 31.034822 137.11853 17.485598 166.026215 69.993385 169.005219 327.641388 186.033676 64.002289 212.046356 654.400146 216.088104 280.837433 217.091034 68.232063 235.052414 71.326721 237.030487 352.190704 280.071869 317.542664 END IONS BEGIN IONS TITLE=CCMSLIB00016269951 PEPMASS=497.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [CCS=206.601]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1 INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23) INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269951 SCANS=6096 81.033119 373.0 82.088181 25.0 126.067924 129.0 160.012329 166.0 170.041367 79.0 216.088425 75.0 223.131195 69.0 238.071411 134.0 1040.473389 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269952 PEPMASS=345.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=F-16618 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1 INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2 INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269952 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269952 SCANS=6097 55.016548 43.112606 70.064331 247.803467 77.038757 209.24649 78.033257 471.303436 84.068169 65.372459 94.065308 233.31424 95.059631 350.985931 96.043236 223.298706 107.060616 135.247559 116.050415 135.599472 117.068481 224.377441 119.060867 222.462646 121.059113 71.78643 121.075836 9902.527344 121.087547 113.917114 121.096634 37.983089 122.075539 141.131348 125.038406 66.0308 127.053902 20983.931641 127.066261 139.379715 128.048965 1332.505005 128.152252 24.489845 139.054657 1019.85199 140.049362 432.434082 145.064774 3265.213623 145.07663 94.470482 146.059265 449.266479 147.09111 650.826416 152.047577 333.69104 153.057968 1832.615601 154.06514 32318.328125 154.080643 274.050354 154.689178 28.057915 154.708115 25.086462 154.777679 16.40185 155.060303 5059.469238 162.103165 293.291107 164.118256 7527.141602 172.074219 59.770969 180.054703 183.083969 181.076416 145.041718 181.902649 11.765114 182.059769 21405.632812 182.075928 106.050331 183.05484 58.448051 183.194366 20.94627 183.410843 28.369396 183.529114 33.522591 345.173096 142.0168 END IONS BEGIN IONS TITLE=CCMSLIB00016269953 PEPMASS=276.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cipamfylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1 INCHI=InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16) INCHIAUX=KSPYMJJKQMWWNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269953 SCANS=6098 39.022358 213.88765 43.0285 314.632568 55.028313 666.983826 55.053799 1534.630615 65.037399 51.071926 68.025093 220.43045 72.080696 182.335938 81.044426 230.942291 82.039001 178.592133 82.064781 354.296082 92.050438 147.063004 96.019241 756.043091 97.05117 779.668518 98.035316 113.134377 109.04985 595.122925 109.075058 285.080292 110.035858 257.803192 122.058006 218.398941 123.024055 143.847778 123.030014 236.847778 125.045532 1370.399536 135.0672 157.483963 137.04541 835.82843 137.08287 280.699738 151.025009 1971.249146 151.06279 746.709412 164.067963 841.188477 168.050751 1900.168701 179.092957 1809.881104 180.049591 138.439362 191.09053 250.479782 222.101471 182.623077 END IONS BEGIN IONS TITLE=CCMSLIB00016269954 PEPMASS=427.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vericiguat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3c2cc(F)cn3)nc1N INCHI=InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27) INCHIAUX=QZFHIXARHDBPBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269954 SCANS=6099 57.013988 37.432262 59.028835 95.283356 83.02874 2943.326172 89.037209 229.537735 108.983994 93.340515 109.003052 83.143082 109.008049 22.185081 109.019913 159.690781 109.032249 95.376534 109.044853 100600.929688 109.050568 30.358952 109.057281 1863.029053 109.348129 181.87059 109.354233 167.91124 109.520096 11.695563 109.574356 18.666967 109.601189 10.955606 109.620285 14.047584 109.651375 13.761565 109.694794 25.050411 109.70208 11.193059 109.748817 18.003887 109.80101 18.260672 109.838089 10.941808 109.920555 31.961969 110.013718 15.309673 110.245033 26.927238 152.056778 85.783707 238.080261 44.098373 243.071396 35.043758 258.06601 409.012421 271.067413 22.840252 271.074951 867.983398 286.082581 72.90377 299.080383 105.953758 303.098846 51.857838 322.088715 71.118782 330.072266 74.398705 331.105713 111.548874 340.127777 26.446514 347.10614 169.586716 367.101044 15.939907 367.111206 1706.191162 368.108276 67.702873 395.11734 18085.375 395.142365 99.622238 395.149384 24.979361 399.138092 237.459167 427.126221 296.416138 427.143219 11654.408203 427.164948 96.414345 428.132233 13.800764 END IONS BEGIN IONS TITLE=CCMSLIB00016269956 PEPMASS=402.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BVT-14225 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1 INCHI=InChI=1S/C16H20ClN3O3S2/c1-4-20(5-2)15(21)9-12-10-24-16(18-12)19-25(22,23)14-8-6-7-13(17)11(14)3/h6-8,10H,4-5,9H2,1-3H3,(H,18,19) INCHIAUX=PNFMZAHWOASGJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269956 SCANS=6101 44.012596 396.54425 46.064419 179.103333 72.043938 4298.345703 72.081261 88.27404 74.096031 4193.995117 89.04023 108.473808 100.075516 5088.493164 107.048935 88.837219 110.019119 70.682793 112.009201 265.075073 114.026588 179.063431 125.015083 2761.984863 127.011803 263.387909 140.004745 398.628632 153.015152 100.958008 153.022293 237.305756 155.06427 84.24704 170.964249 37.142742 172.979218 71.087486 185.058151 47.279957 188.979065 457.342102 198.069519 266.600708 213.093018 3147.253418 237.024872 35.060303 300.986511 1270.855835 301.982697 31.988646 302.982574 224.563248 402.067078 557.725098 402.091705 57.005142 END IONS BEGIN IONS TITLE=CCMSLIB00016269957 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DEXAMETHASONE ACETATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3 INCHIAUX=AKUJBENLRBOFTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269957 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269957 SCANS=6102 41.038467 113.114685 43.017349 1851.390625 55.052807 70.478783 57.068935 60.955532 61.028725 40.431068 67.054123 129.842743 69.033813 100.407303 69.069603 175.945465 71.047798 95.44783 73.027229 96.939903 77.038727 83.203163 79.054359 126.381592 81.06955 251.047729 85.06443 50.65564 91.05439 579.787598 93.069275 510.723022 95.050064 183.04277 95.084999 202.291931 99.044174 119.775009 105.069923 478.200775 107.048454 38.255932 107.085136 728.229431 109.064468 143.983536 109.100296 127.911598 111.080673 225.424316 115.052742 123.999374 117.054443 113.799347 117.069664 153.879715 119.085808 724.516174 121.064705 1698.534912 121.074699 47.202988 121.100838 114.845123 123.079758 198.171387 125.05925 114.0746 128.060898 171.118103 131.085693 579.518311 133.06459 331.382416 135.080673 762.970093 137.099152 119.202499 139.074982 43.237621 139.109924 42.347996 142.076965 126.864304 143.085678 350.360901 145.06427 192.359009 145.102936 186.486908 147.080276 2425.700439 149.095551 439.813507 151.075226 74.901672 152.063339 57.173027 153.092102 57.55724 157.066879 57.80183 157.100586 98.404617 158.073303 263.828979 159.078827 519.484497 161.059311 74.375786 161.096146 291.714813 163.114548 63.824444 165.09111 65.815483 167.071701 138.294662 167.084671 76.738976 169.103241 58.120018 171.080215 1152.290161 171.115921 109.492363 173.09697 494.352448 175.074738 92.564629 175.111816 183.488647 177.091415 152.459457 179.086533 36.372665 181.101562 62.685806 182.069611 144.915176 183.082489 114.01284 185.096405 386.983643 187.076096 167.874649 187.115402 99.770523 193.084015 44.33276 195.080627 102.748405 197.096161 250.503784 199.111603 85.484207 201.090317 62.419319 201.128265 96.720169 207.118027 71.845947 208.090408 101.144028 211.112091 220.297012 213.092026 101.160545 213.127213 249.179184 217.101608 128.263351 219.115555 36.227272 221.095932 217.352737 221.134476 81.835526 222.105408 159.094147 223.100723 78.454651 223.110733 369.564301 225.088409 60.70266 227.14296 754.11377 234.103333 111.552383 235.112091 611.645447 237.127457 1340.802734 239.107681 148.161346 239.141708 433.568665 241.122681 160.592575 245.130829 101.016548 247.107391 35.405514 248.118637 55.146351 249.125824 148.252014 250.165131 45.156036 251.141693 139.012115 253.121735 326.874878 253.158463 288.813873 255.137955 132.343781 259.110809 130.713181 261.129639 110.487778 262.136322 142.438736 265.157349 208.282974 267.132385 80.496246 267.174103 170.421753 273.161926 77.912674 275.141144 212.433716 276.112183 77.11219 277.156525 474.982056 279.174469 267.505066 286.132324 34.321629 286.138306 62.741776 289.158508 157.93071 290.131287 98.383354 291.161011 50.396908 291.174255 626.617004 293.153778 57.73597 295.167999 99.149483 301.156006 30.776459 301.16275 324.034515 304.145721 115.087067 307.160492 67.863937 307.168793 104.164696 309.171875 30.854876 309.186005 207.22348 319.16095 92.082375 319.169739 368.975159 325.180115 87.901604 337.181366 309.554565 364.169159 37.544598 397.20108 98.755615 END IONS BEGIN IONS TITLE=CCMSLIB00016269958 PEPMASS=385.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MEGESTROL ACETATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3 INCHIAUX=RQZAXGRLVPAYTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269958 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269958 SCANS=6103 41.038883 238.084412 43.017506 1843.741455 55.017586 181.702347 55.054398 329.128815 57.069798 89.808907 69.069138 214.844391 77.039284 161.342178 79.053734 522.791077 81.071724 283.55542 83.049232 1797.219116 85.064583 103.337776 91.053673 1116.306274 93.069267 1233.534424 95.048363 225.152161 95.085907 769.826294 97.064774 2459.376709 99.079422 181.74675 105.069656 1729.520264 107.047333 136.928925 107.085045 779.38623 109.099739 555.270874 111.079552 441.773071 117.069305 758.444092 119.08622 1028.84436 119.101608 61.666748 121.065178 1072.439209 121.101471 1126.44812 123.081223 232.875458 125.095779 112.266701 128.060593 397.404327 131.085434 642.39978 133.066559 506.771851 133.100784 2350.36792 135.080841 371.644257 135.116989 405.608643 137.098053 384.684967 141.071579 174.257767 142.077942 899.515686 144.092453 204.287888 145.065506 263.915466 145.100891 1238.085205 147.117126 842.0755 149.096481 235.662109 152.114899 64.217766 153.070099 109.440056 155.084793 427.892029 157.102844 1361.621704 159.081055 440.679718 159.117249 671.033203 161.095932 1268.181885 163.111176 106.400047 165.0896 110.964523 168.094589 283.866547 169.101318 1391.177246 171.080338 232.715439 171.117493 1108.515015 173.091568 155.088943 173.096695 439.768768 173.133316 90.244431 175.112045 2401.537598 175.711807 15.404453 179.0849 263.964386 181.10141 554.492615 183.116882 2292.936279 185.096024 227.017853 185.133011 605.128479 187.113022 1809.722778 189.127609 449.062164 193.101089 199.279907 195.115524 635.119873 197.133179 1476.579102 200.156677 224.270981 201.128723 255.568756 207.117905 342.137634 209.131897 3135.755859 210.131485 90.300995 211.11026 276.744324 211.148834 2171.192139 213.129974 370.906403 215.14357 427.100189 221.130844 320.168701 223.148712 1362.298828 224.155869 9323.964844 224.172501 84.431122 225.127228 148.666626 225.14946 91.911064 229.159744 361.333252 234.140305 739.999634 237.126999 113.47113 237.163498 705.857727 239.145584 449.608643 239.179794 396.404205 241.159027 936.335144 243.176208 141.791046 248.156982 76.146683 249.1633 1117.311035 251.142761 258.272705 253.157639 409.186584 255.173538 247.538956 263.180603 318.983154 265.196106 1518.598389 267.174561 6152.091797 281.190338 1531.770752 282.197662 5174.46875 292.184021 207.662109 295.16806 146.448868 307.2052 968.448425 325.216644 1924.576294 326.22345 167.781357 END IONS BEGIN IONS TITLE=CCMSLIB00016269959 PEPMASS=287.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=thonzylamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 INCHI=InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3 INCHIAUX=GULNIHOSWFYMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269959 SCANS=6104 50.014801 142.908783 51.023422 448.16861 53.038544 208.470139 55.019203 232.982376 65.03875 544.111755 67.053947 239.759857 70.065506 161.836243 72.080513 635.514343 77.027908 40.060051 77.038757 14221.615234 77.049408 158.943268 78.040985 164.956741 78.054466 132.757492 78.509872 16.797672 79.017113 191.622147 79.055008 147.277405 81.033638 32.813015 91.054153 12257.602539 91.069839 58.116684 91.889374 33.576893 93.069603 1189.792847 95.048775 273.039246 95.059929 69.08902 96.054726 57.812061 96.064987 80.002151 103.054947 342.071106 105.032898 139.596954 105.043983 486.656586 106.041267 2116.310791 106.053787 53.753582 119.048477 111.236443 120.794563 67.637146 120.915863 62.920277 120.978706 45.639553 120.990143 22.388378 121.002785 60.322212 121.012192 69.010277 121.024254 73.318268 121.032623 54.056675 121.039932 62.415165 121.046036 110.667091 121.053619 58.392052 121.065109 157120.53125 121.078194 3018.987549 121.285873 31.813738 121.383682 226.844284 121.390602 193.640305 121.429939 14.608179 121.501022 16.549219 121.606934 35.999161 121.669716 26.297058 121.737831 32.448444 121.883377 31.707283 122.034485 26.759253 122.050598 41.759872 122.134491 45.997791 122.172943 20.306677 122.197968 34.922184 122.268005 26.729931 122.413933 15.223578 122.793495 15.016938 122.89006 11.279024 122.929955 25.196369 123.13311 13.247233 123.411087 31.390963 134.071823 191.488617 136.086288 110.493851 165.11467 80.375801 242.129272 640.40686 243.131653 132.871201 END IONS BEGIN IONS TITLE=CCMSLIB00016269960 PEPMASS=369.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zolunicant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 INCHI=InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3 INCHIAUX=DTJQBBHYRQYDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269960 SCANS=6105 41.039883 144.438553 42.034309 195.087265 44.04985 796.973328 45.033772 202.758636 55.055107 107.322975 56.049492 507.9953 58.064991 1036.139038 67.054634 962.313477 68.048882 205.783157 70.06488 259.664093 77.038574 417.995087 78.033081 90.208107 79.053932 256.710571 80.0494 470.153168 81.069756 434.74472 91.054153 1530.308838 92.049545 185.394516 93.07 715.697571 94.065498 560.882446 96.080711 348.12146 103.054855 120.215919 105.057007 85.216927 105.069557 705.40979 107.087593 89.359573 108.080376 902.571655 110.096519 308.797791 115.05365 349.98996 117.05806 383.786957 117.070061 886.402771 119.047142 75.795959 119.085251 615.887634 120.080635 1057.891724 122.096207 895.297668 124.075989 92.11731 126.056572 88.789261 128.107712 336.461395 129.070267 552.409363 130.064911 1725.522583 131.048965 264.922058 132.081284 568.725403 133.065247 71.672943 134.095398 1175.687744 136.112915 293.739807 138.056046 76.10273 142.066147 168.359726 143.072998 253.162399 144.080627 3815.950195 144.097183 123.37249 145.064713 286.761932 146.096085 540.944946 149.060852 117.916756 149.095291 110.309631 150.090958 87.786446 152.070908 503.700317 152.10675 648.754089 154.065582 367.318604 154.123718 258.856445 156.080414 813.428345 158.085266 84.134605 158.096191 263.619843 163.074173 164.383072 166.122147 1663.212524 167.071182 388.874451 167.129364 142.700394 168.079926 961.232117 169.073685 121.459579 170.095825 570.819519 171.089691 182.161743 172.075699 116.593025 172.09668 80.862823 174.089508 74.314812 175.095459 114.165146 177.091248 160.016495 179.107788 113.427673 180.080231 481.528229 180.101105 148.168182 180.13739 236.966217 182.095978 146.031479 184.074097 161.178589 184.100647 128.509796 184.111099 171.028442 192.102463 70.996201 193.090698 75.763443 194.057953 158.297516 194.118591 215.760681 196.113205 227.63533 198.091415 206.136002 200.104965 170.108749 206.117325 148.433273 208.113663 208.152054 208.130692 135.545868 209.107101 1226.342651 210.114594 150.240906 214.085068 211.241974 216.102905 243.406296 218.098587 176.46315 220.112228 249.331207 223.123184 607.526062 226.145294 167.080704 227.147049 73.552849 228.101181 271.242798 231.102997 92.422997 232.110367 107.346214 234.127365 205.734589 235.08902 101.191147 237.139557 99.474449 238.143204 205.082352 240.094055 168.984055 242.116714 170.412384 246.128662 97.67453 248.141846 188.618668 252.158325 72.047211 254.11264 81.501205 260.145477 211.725357 262.123413 74.827415 266.154297 407.916656 277.169922 777.036316 280.17041 1333.327637 282.136932 98.839447 292.169495 165.506638 305.165924 722.432251 309.195892 6062.778809 310.163788 81.711746 310.189667 128.473785 321.163361 89.752151 337.177429 121.560371 337.190704 19070.34375 339.209229 147.129623 369.217621 43374.105469 369.241669 318.84494 END IONS BEGIN IONS TITLE=CCMSLIB00016269961 PEPMASS=285.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=100241-46-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nnc(N2CCN(c3cccc(C)c3)CC2)cc1 INCHI=InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3 INCHIAUX=DDOAUTHWSCUHQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269961 SCANS=6106 39.023582 51.583771 40.468842 52.843166 41.039177 71.852333 42.033905 553.082886 43.02977 87.495132 44.04995 582.095764 52.018719 523.204163 52.031693 111.07666 53.002705 102.412987 53.038387 325.074219 55.018066 155.410522 56.049721 475.133209 58.065342 81.586731 63.02401 70.084442 65.038666 973.099304 66.034035 761.385315 67.054649 69.563156 68.049828 591.765076 69.034706 94.386551 70.06588 171.883881 71.060265 48.546989 72.068138 116.862526 77.038643 712.668396 78.033791 801.345337 79.029068 669.793518 79.054535 324.722504 80.013023 1446.868774 80.026459 81.082291 80.049385 1111.812012 81.045067 419.669159 82.028839 326.010834 82.064575 404.344147 83.049416 111.101463 83.054832 60.445148 84.045998 93.241646 90.044189 104.838631 91.054359 5191.725586 92.049812 330.944092 92.06192 657.405396 93.044655 931.133057 94.029327 462.724121 94.03936 105.60202 94.065147 419.876953 95.060608 663.694641 95.068375 45.116638 96.044228 582.446472 97.039375 418.674194 97.076828 61.275414 98.072052 43.538551 104.050171 484.466125 105.044472 152.078735 105.069702 482.672638 106.064392 847.849182 107.03569 241.17276 107.060074 382.546234 107.086235 293.401154 108.030869 65.475952 108.05571 523.799072 108.081451 155.075119 109.039108 384.412781 109.048767 106.108528 109.063225 2164.435303 110.060959 150.326111 111.042435 236.580414 111.055397 708.950623 115.053787 564.406738 117.058258 626.467529 117.069458 207.874664 118.055359 99.347557 118.064857 7079.589844 119.061638 206.281662 119.072861 8243.700195 119.089394 68.751289 120.055252 279.60611 120.080994 34.059566 121.039513 516.252136 121.075867 2372.132324 121.082779 66.210777 122.034645 623.236816 122.06012 350.028198 122.071846 61.149445 123.055283 2052.981201 123.072136 45.439144 124.076744 23.784695 124.085808 106.096169 124.090736 88.682602 125.070602 275.541962 127.049202 99.623299 129.070023 55.035957 130.064987 219.695938 131.085587 59.144802 132.044968 45.96027 132.079956 1071.494263 134.070496 223.344894 134.096359 5355.64209 134.113953 75.579201 135.043671 82.786934 135.056183 207.239807 135.068741 44.151051 135.079163 841.979309 136.050873 1582.845093 137.058502 3178.218994 137.069763 148.615112 145.088821 230.281219 146.087448 129.864487 146.096176 565.736145 148.049927 159.465378 148.112442 19.538036 149.070236 443.250092 150.065903 802.996216 150.076889 126.459343 152.081894 23465.0625 152.097076 130.973465 153.660355 10.914919 158.096268 297.081207 160.111206 715.184631 163.074005 1211.696777 166.098129 31.52899 167.100449 44.66243 173.107544 92.705093 174.113724 71.046013 178.097275 8036.958008 178.114792 86.523178 179.093796 33.161179 226.132828 554.473206 253.144424 19.908159 270.146362 77.710678 283.153778 185.712006 283.161224 83.487572 285.170807 1415.78833 286.181396 125.417236 END IONS BEGIN IONS TITLE=CCMSLIB00016269962 PEPMASS=341.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-(3-((1H-imidazol-1-yl)methyl)-1H-indol-1-yl)-3-phenylisoxazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(-c2noc(-n3cc(Cn4ccnc4)c4ccccc43)c2)cc1 INCHI=InChI=1S/C21H16N4O/c1-2-6-16(7-3-1)19-12-21(26-23-19)25-14-17(13-24-11-10-22-15-24)18-8-4-5-9-20(18)25/h1-12,14-15H,13H2 INCHIAUX=WYBNGERDAGUCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269962 SCANS=6107 51.023106 1834.611206 76.962265 151.144073 77.038681 41220.984375 77.048912 424.996063 89.038773 3053.450928 95.049118 988.362976 116.049416 16560.085938 130.065338 35117.734375 144.04454 42382.765625 273.102509 542.768982 END IONS BEGIN IONS TITLE=CCMSLIB00016269963 PEPMASS=646.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amiodarone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269963 SCANS=6108 44.049858 665.954163 58.06535 16800.111328 58.499393 19.847448 72.08075 3291.708252 86.096443 3773.832031 100.112114 5149.21875 159.042847 132.494949 201.091385 584.125671 263.107605 80.018646 277.087433 156.947876 319.131592 122.9627 445.950439 90.694893 476.066589 173.594925 572.9422 252.998734 646.031067 8286.727539 646.069885 69.018394 END IONS BEGIN IONS TITLE=CCMSLIB00016269964 PEPMASS=453.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Freselestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30) INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269964 SCANS=6109 55.055851 100.280975 56.037079 125.355774 57.070499 159.646973 67.053947 52.76635 69.043388 136.985672 71.024132 85.169273 82.064751 80.551735 84.080109 188.839218 116.049347 846.719482 118.065849 269.148102 127.088562 195.227554 145.077133 1310.928833 155.059357 114.308197 157.076279 759.299133 170.069977 119.712509 171.053268 134.181412 172.086456 587.132019 173.071289 725.69635 188.081802 2269.324463 188.096985 57.527878 199.071091 91.936852 200.081573 8483.725586 200.107727 61.102558 228.076736 9179.297852 228.086273 151.043808 228.092209 103.661293 238.15799 172.635315 299.147675 143.606705 END IONS BEGIN IONS TITLE=CCMSLIB00016269965 PEPMASS=475.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Freselestat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30) INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269965 SCANS=6110 200.079819 104.239677 250.057098 87.509071 321.135315 295.052277 475.208344 87.504578 END IONS BEGIN IONS TITLE=CCMSLIB00016269966 PEPMASS=377.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flutazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO INCHI=InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2 INCHIAUX=WMFSSTNVXWNLKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269966 SCANS=6111 109.045204 156.70253 333.08078 112.381821 377.108398 294.538147 END IONS BEGIN IONS TITLE=CCMSLIB00016269967 PEPMASS=405.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-114271 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1 INCHI=InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25) INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269967 SCANS=6112 43.017712 109.564079 50.015125 96.108978 55.017921 1462.79126 65.038635 257.536499 67.05307 125.594009 77.039223 731.92804 79.054291 2191.023926 81.032997 344.528931 91.054253 69624.445312 91.065956 969.446533 93.069435 914.871704 95.051033 221.140091 100.0215 2141.282227 105.069397 2825.874756 107.04895 77259.523438 107.061394 1621.952637 107.718719 41.584427 107.80072 16.306593 107.847115 11.0 108.084648 31.702993 115.054367 34477.582031 115.761475 30.435923 116.11467 11.0 117.069832 36315.785156 117.082916 459.204956 119.04863 1585.78894 119.085327 41476.824219 119.097527 603.957825 128.063324 154.089813 129.068466 1417.026367 132.0569 2435.861084 133.065384 4123.753906 135.080368 12055.540039 135.094635 167.525726 143.060593 172.208374 145.06427 794.016663 145.075806 18392.007812 147.046738 90.405991 147.080353 84573.507812 147.095871 737.850159 148.190048 14.821561 148.543976 39.3964 148.599487 25.445509 148.717941 11.930541 161.033081 291.15097 165.054749 72956.851562 165.787521 17.71258 175.01416 265.032288 193.050064 132.704178 193.086655 137292.609375 193.102997 4419.277832 193.737427 19.514969 193.853958 32.930542 194.379135 36.336529 194.492691 16.633535 195.019608 4917.487305 213.030289 768.469971 405.108459 4128.323242 END IONS BEGIN IONS TITLE=CCMSLIB00016269968 PEPMASS=459.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elacestrant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCCc1ccc(CN(CC)c2c(C3CCc4c(ccc(O)c4)C3)ccc(OC)c2)cc1 INCHI=InChI=1S/C30H38N2O2/c1-4-31-17-16-22-6-8-23(9-7-22)21-32(5-2)30-20-28(34-3)14-15-29(30)26-11-10-25-19-27(33)13-12-24(25)18-26/h6-9,12-15,19-20,26,31,33H,4-5,10-11,16-18,21H2,1-3H3 INCHIAUX=SIFNOOUKXBRGGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269968 SCANS=6113 46.22884 85.306396 58.065159 3717.279297 65.038963 30.736061 77.037796 176.840103 79.053787 135.712326 91.053825 5915.95752 93.070274 353.115509 103.055199 135.929092 105.069344 1212.079346 107.048866 1222.511108 107.084549 39.575672 109.062241 49.182484 115.052773 583.884277 117.069878 5460.830566 117.078896 187.831131 118.067749 19.63645 119.085281 4848.757324 120.055847 67.455536 121.063698 334.94928 121.068611 55.758839 123.067986 428.750244 124.083275 10.652429 129.06955 108.580086 129.076172 58.066322 131.048676 80.212471 132.056458 249.315262 133.101471 83.889137 134.096207 188.067886 135.079575 143.229858 136.074524 982.205627 144.078873 45.603649 145.064651 940.727539 147.068619 309.799408 147.080353 10811.799805 147.090454 65.438019 147.095474 150.760406 147.102539 14.048976 148.076111 568.850342 150.090714 614.152344 152.106705 1244.653198 159.081024 200.299911 160.074463 393.780365 161.090897 72.324371 162.091583 722.990723 163.134903 284.18573 164.106873 1796.928223 171.081635 269.981049 173.082748 173.9422 174.09259 362.283142 176.106171 478.853333 178.122849 96.225258 188.106827 1997.956665 202.122803 107.756248 225.113846 50.292854 235.110825 44.24192 236.142929 20.050699 239.128891 289.936859 239.140579 73.640572 253.145615 97.795013 263.142639 199.790726 266.11853 105.909599 266.155609 144.335602 267.126648 512.791199 268.169281 4890.445801 269.192474 31.659861 280.13385 160.721741 281.143158 58.98848 292.171234 81.978653 294.149231 330.169922 295.157776 744.196655 296.164276 2636.419678 298.17981 1849.064453 307.150726 174.76091 308.164246 363.70874 310.17337 62.654678 310.181366 877.329895 313.228333 902.102173 385.201508 458.7052 414.243866 2508.927979 414.264435 66.211876 416.238831 78.240616 459.300995 5526.711426 461.273193 52.52562 END IONS BEGIN IONS TITLE=CCMSLIB00016269969 PEPMASS=299.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MS-322 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CN1CCCC1)C(=O)c1cc(-c2ccccc2)no1 INCHI=InChI=1S/C18H22N2O2/c1-2-14(13-20-10-6-7-11-20)18(21)17-12-16(19-22-17)15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3 INCHIAUX=GUASCDJSZHYNGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269969 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269969 SCANS=6114 42.034199 2011.748779 53.03894 149.052002 55.054256 3762.06543 56.049622 1288.017212 57.070637 82.726112 67.053452 129.828903 70.064598 341.163452 77.038559 2020.234131 82.066284 212.227905 84.058327 206.349167 84.067551 127.640839 84.080811 65450.550781 84.09185 605.408081 84.189552 24.931587 84.346519 75.718094 84.352287 35.082867 84.766602 36.972309 84.795898 17.167854 85.121185 13.338807 85.307457 28.5644 85.693756 27.310579 89.039337 171.369293 116.049728 835.844849 144.044678 2084.341797 END IONS BEGIN IONS TITLE=CCMSLIB00016269970 PEPMASS=547.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elgodipine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1 INCHI=InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3 INCHIAUX=ZGRIPYHIFXGCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269970 SCANS=6115 31.933636 11.0 49.036945 11.0 61.083256 11.0 109.045174 234.0 109.567421 53.0 166.10173 91.0 176.98436 11.0 202.096329 11.0 219.058685 11.0 219.123779 11.0 280.732452 11.0 299.553284 11.0 329.356812 11.0 409.577606 21.0 505.274384 11.0 508.201782 11.0 515.079529 11.0 522.233215 11.0 696.018921 11.0 801.308716 11.0 813.536804 11.0 847.6828 12.0 978.215515 11.0 1111.149414 11.0 1249.061279 11.0 1255.018799 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269971 PEPMASS=525.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elgodipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1 INCHI=InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3 INCHIAUX=ZGRIPYHIFXGCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269971 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269971 SCANS=6116 103.052902 175.565948 109.044678 33736.507812 109.058365 592.309326 109.348877 11.659898 111.042267 107.60923 123.059975 807.545227 152.07074 353.520203 166.102386 10125.811523 178.049942 539.921021 184.112793 618.362671 198.091476 73.44677 198.102524 88.015182 227.09494 114.606567 238.086288 85.571075 256.096008 410.478088 270.075806 2077.613281 282.075653 4747.975098 298.145477 181.144623 299.078461 419.926178 300.086487 30341.888672 300.109344 122.763901 312.125702 438.464417 342.134094 6569.148926 342.151367 80.550766 344.110962 1395.945923 345.129333 72.246155 386.161438 869.327454 END IONS BEGIN IONS TITLE=CCMSLIB00016269972 PEPMASS=384.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=170142-20-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C)c(-n2[nH]c(=O)c3c(c(=O)c4c(cc(Cl)cc4)[nH]3)c2=O)cc1 INCHI=InChI=1S/C19H14ClN3O4/c1-9-7-11(27-2)4-6-14(9)23-19(26)15-16(18(25)22-23)21-13-8-10(20)3-5-12(13)17(15)24/h3-8H,1-2H3,(H,21,24)(H,22,25) INCHIAUX=PSTDMIAVUUYOOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269972 SCANS=6117 66.046394 53.860321 77.038605 114.766632 79.054474 103.634758 91.055008 74.263985 93.057953 201.812744 109.06366 95.943771 121.052292 100.103615 136.075134 257.645081 178.005341 77.439751 249.008438 58.040901 311.060822 64.431877 339.052826 539.219055 341.053619 60.727032 351.038696 36.080521 366.062347 135.845993 384.072693 261.647186 END IONS BEGIN IONS TITLE=CCMSLIB00016269973 PEPMASS=378.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cinuperone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2 INCHIAUX=YLCFZLMWTUMGKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269973 SCANS=6118 95.028625 437.830688 109.045219 65.823242 109.151436 12.397299 113.040672 65.92099 123.024094 4621.111328 123.035744 224.095383 128.049072 301.839539 146.057495 47.9412 165.071365 2496.46875 169.074936 22.102482 170.077896 14.103683 170.088318 24.696852 171.091461 1019.530273 185.106125 50.974384 197.107544 383.548096 199.123917 92.750221 214.131287 48.633709 378.193176 56.406044 378.197906 56.144493 END IONS BEGIN IONS TITLE=CCMSLIB00016269974 PEPMASS=440.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH-486757 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl INCHI=InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2 INCHIAUX=MQWMHMZNBGQNMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269974 SCANS=6120 164.06189 215.8255 165.056 100.157234 165.069702 10543.983398 165.084106 107.59552 165.090454 36.439465 166.080765 28.379641 199.030853 3773.380859 200.038376 4876.970215 200.056198 36.54295 201.028412 629.230896 201.060684 40.417461 227.029999 53.542316 227.036713 189.783401 234.911148 17.768185 234.989655 63.443012 235.007401 28600.783203 235.027084 142.772598 235.81778 28.370653 236.030304 99.72673 236.474213 16.226271 236.810043 25.52854 237.00473 8942.948242 237.024216 53.622967 237.321182 15.786897 238.002502 29.470636 282.101318 61.664356 422.119446 89.329041 440.118988 111.326706 440.129944 1029.416504 442.127533 180.385727 442.133575 17.701933 END IONS BEGIN IONS TITLE=CCMSLIB00016269975 PEPMASS=557.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pexmetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2c(Oc3cc4c(cc3)n(CCO)nc4)ccc(F)c2)cc1 INCHI=InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40) INCHIAUX=LNMRSSIMGCDUTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269975 SCANS=6121 39.023151 346.148102 41.038857 928.455994 43.782631 74.615051 45.032139 76.174675 57.044807 263.505402 57.070091 15170.242188 57.078968 169.224976 72.079926 104.180618 77.037552 108.907547 79.05442 212.594147 84.080666 312.44104 86.095909 672.627319 91.053581 351.672333 93.06971 120.967468 103.053749 135.173981 106.064896 1565.627197 107.072701 3831.336182 111.086594 87.340775 117.056679 109.737144 118.064453 397.199493 119.058533 134.921082 120.080765 6988.893066 120.088074 104.270622 120.096771 81.208687 121.073868 100.947685 121.102409 91.513748 130.064957 3395.909912 130.078415 128.601486 131.058868 140.215393 132.068115 4970.087402 132.081406 499.354462 133.076111 6819.005371 143.060425 137.612381 145.075897 960.277039 146.059464 83.305321 147.09166 12951.495117 147.102234 168.526611 147.108688 105.541046 148.086777 492.088684 148.101715 88.406418 156.06868 114.172554 157.075836 2955.863281 158.069824 83.211197 158.076263 168.265869 159.079422 462.141266 159.087326 80.87381 165.069565 112.995384 172.086761 152.350662 173.070618 627.000916 173.094406 114.409706 173.107224 185.164795 174.079605 122.180214 174.102615 70092.875 174.117737 793.400635 175.086151 248.575439 175.129745 116.886765 176.102753 106.981956 182.070465 163.05423 185.055969 112.841423 185.062134 97.976173 187.110367 122.51989 189.138321 1684.306152 192.083115 108.887817 200.081787 11950.592773 200.09317 126.480949 200.117737 235.655502 201.077454 130.578156 212.087189 106.191353 213.082825 76.74057 213.089737 111.517746 213.140396 108.901031 214.065918 100.829666 214.133224 393.243225 215.141693 1562.13269 220.074265 73.833374 225.058136 286.620728 226.065765 99.475838 226.099442 160.769501 229.107834 103.972908 230.150024 94.028175 230.166107 116555.976562 230.183975 2832.280518 230.605606 117.220772 230.615005 185.753159 231.149948 167.952423 232.151825 87.475479 240.070908 97.603569 240.080719 598.288208 240.111481 125.399757 241.076462 540.16803 241.121994 457.011017 250.06572 266.450989 251.071991 84.583305 252.069016 171.946777 255.094376 365.540222 256.095215 127.987778 256.10495 85.773521 256.114532 85.723892 256.123871 188.190338 256.14502 130425.8125 256.164337 4592.841309 256.609283 180.912582 256.618958 323.364471 266.084595 253.053604 267.093018 3444.670898 267.1026 75.375725 273.106079 120.28186 285.103455 9984.87793 286.175415 87.993835 302.130219 1232.691895 328.108429 413.386047 501.200165 294.398438 501.206085 693.607788 514.263062 144.021179 540.240295 294.434692 541.240723 76.39257 557.216675 75.380028 557.247131 241.658707 557.267639 38356.613281 557.298279 229.291656 558.290161 167.416016 559.250305 146.981522 END IONS BEGIN IONS TITLE=CCMSLIB00016269976 PEPMASS=440.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=estramustine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3c4c(cc(OC(=O)N(CCCl)CCCl)cc4)CCC3C1CCC2O INCHI=InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3 INCHIAUX=FRPJXPJMRWBBIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269976 SCANS=6122 62.999748 5467.572754 64.996857 564.059692 70.02845 232.218613 135.117584 354.055328 147.116501 157.835663 167.997864 1773.817505 169.995361 305.594574 326.070557 85.300774 END IONS BEGIN IONS TITLE=CCMSLIB00016269977 PEPMASS=290.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rotraxate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCC1CCC(C(=O)c2ccc(CCC(=O)O)cc2)CC1 INCHI=InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20) INCHIAUX=NVBZUCIQNYPGCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269977 SCANS=6123 55.017578 2095.706543 55.054745 452.017822 77.03846 13185.149414 79.054161 9998.990234 79.749458 11.887997 90.046654 912.600952 91.054344 11663.706055 91.060776 125.5821 93.069832 3443.075928 95.048569 839.823914 95.085686 2644.341309 103.0541 32572.037109 103.066612 313.868317 104.065857 165.761154 105.043983 620.785828 105.069893 9234.620117 107.049179 41332.835938 107.061806 378.973114 108.324066 30.281897 108.506073 39.884171 115.054039 2497.22876 117.070129 5800.150391 118.040787 1678.393921 121.06456 2599.635254 127.054436 2369.183105 131.049057 8874.22168 133.06514 1349.009644 141.069809 767.519287 145.064682 14845.657227 149.059418 2601.63916 153.067429 86.228889 155.083908 417.22052 159.055389 977.545227 161.060516 185.46727 163.076538 1049.156616 165.069458 320.73999 166.078094 107.188721 167.086365 467.928986 169.101486 877.21521 171.081879 219.510361 177.01738 99.975937 177.036942 67.643806 177.043213 60.504807 177.054779 66570.476562 177.066437 2415.597412 178.037872 23.334593 178.145081 13.629072 179.070358 1480.123779 179.088181 163.932877 182.992477 40.990406 185.132477 308.733551 187.075562 638.013611 195.118225 2259.916748 197.122559 33.615444 213.12825 831.284912 215.105225 46.167747 273.146118 261.96106 END IONS BEGIN IONS TITLE=CCMSLIB00016269978 PEPMASS=338.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxiperomide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1 INCHI=InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24) INCHIAUX=NVDBBGBUTKLRSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269978 SCANS=6124 20.587402 78.831062 39.022652 117.853668 41.038734 61.782005 42.033939 525.694214 43.054054 54.553177 44.04974 449.755402 51.022953 137.28064 53.038631 190.567627 54.033905 490.832977 55.054054 4081.135986 55.061363 55.750103 56.04969 4468.551758 57.057491 819.48291 65.038765 273.932098 67.042412 98.825714 67.054428 1401.924194 68.049507 1153.495117 69.053169 68.517052 69.05732 1645.18103 69.070045 135.321182 70.077156 33.333942 77.038857 3065.120117 77.046692 202.263153 79.054085 150.12529 80.049644 456.859833 81.070015 296.896149 82.06501 4844.074219 82.072258 98.532669 83.064461 106.889175 83.07296 7878.615234 83.083351 98.475121 86.096962 126.334908 91.054359 1911.200928 92.050041 82.185143 93.033302 94.238831 93.041626 18.020517 93.069794 2841.203613 95.050957 91.395325 96.080963 8430.333984 96.088943 224.683258 98.09671 121.41748 103.054169 1274.499023 105.044403 235.600433 105.070625 188.841522 107.050056 224.145233 107.059418 255.437057 107.068733 12.630192 107.086433 36.234825 108.080696 1503.910278 110.096474 2991.611572 111.10424 6607.013184 112.113251 136.186447 118.063606 86.876717 119.049026 311.070496 119.060371 468.975586 121.064743 3894.088623 121.081551 93.162781 128.05072 109.060081 130.065369 1185.71167 131.048645 88.384644 131.060623 178.032684 131.066299 97.937065 131.083954 82.833275 133.065338 142.536713 134.047318 1293.710938 135.047791 88.381554 135.055313 1516.796753 135.069321 70.011108 144.081863 84.258392 145.039139 116.719513 145.076187 855.197632 146.061203 63.312099 147.057114 466.751099 150.091568 3557.115967 155.062027 67.27298 158.044693 113.900597 160.065262 196.624115 162.092972 98.196136 172.064331 196.603821 173.070663 5676.017578 173.080719 26.738873 174.08667 36.293152 174.586456 16.808966 176.107178 129.913986 178.268082 17.510033 185.069214 72.181534 186.080475 82.151222 187.08638 1743.988403 199.086197 54.889324 201.102432 7354.861328 201.115402 80.221291 202.122421 3036.831787 202.540726 15.652641 204.127792 92.263756 204.138458 16264.862305 204.156479 26.302402 204.443832 19.071453 204.825775 19.621647 205.599747 26.403522 217.121933 351.858337 230.130585 56.656788 244.144669 3979.329834 244.156067 47.027893 244.16333 60.577805 245.193008 51.415726 338.155884 42.067097 338.173645 68.522911 338.186615 14424.429688 338.207123 13.053533 339.385284 19.950174 341.100769 21.407091 END IONS BEGIN IONS TITLE=CCMSLIB00016269980 PEPMASS=426.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=domperidone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1 INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269980 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269980 SCANS=6126 55.054451 263.424744 67.053627 182.920486 70.065712 311.308441 83.072723 97.632523 84.081131 364.068726 96.081062 74.564438 98.096703 648.097717 106.052246 92.257523 119.060432 11189.670898 119.072136 120.392143 120.057518 113.60881 122.09684 108.239891 124.11245 265.21283 134.046555 413.160583 147.055466 40783.046875 147.069946 221.879715 147.415802 12.903755 147.951797 39.098492 148.19104 25.300993 160.064453 65.872368 174.938095 71.516678 175.0867 39709.335938 175.101837 136.146072 175.250885 39.525982 175.472229 33.51025 175.919403 12.479018 176.210693 26.915375 176.65715 31.142868 176.681137 20.764547 204.110947 129.59584 207.031326 174.898376 235.063385 703.595398 252.089996 564.660278 256.146393 208.225555 258.158844 273.685852 292.1203 193.518311 426.169037 7531.81543 END IONS BEGIN IONS TITLE=CCMSLIB00016269981 PEPMASS=544.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Epirubicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269981 SCANS=6127 56.049255 383.201416 58.065346 271.491058 60.045132 282.940399 71.049324 197.716324 72.044083 611.885498 86.060097 947.579163 100.075684 2141.849854 118.087036 98.087006 321.075958 347.772308 379.078644 115.605545 END IONS BEGIN IONS TITLE=CCMSLIB00016269982 PEPMASS=403.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ombrabulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25) INCHIAUX=IXWNTLSTOZFSCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269982 SCANS=6128 30.195858 79.689186 42.034195 912.401062 43.01902 47.356869 60.036884 78.489998 60.044556 15749.927734 60.054337 229.883682 60.548588 16.197914 60.714451 27.794018 61.041565 43.53854 75.04538 135.108963 77.038971 79.669334 94.066803 117.109749 103.05349 320.245056 105.069519 90.573082 106.064766 150.469635 110.060478 100.338966 111.043434 55.137707 115.054604 79.537987 116.050323 211.427246 117.057228 928.928894 119.073486 130.17569 121.053123 376.521027 121.06665 219.392502 130.065262 721.992065 132.04274 89.721657 133.051926 2091.820801 133.066544 335.475677 135.067978 308.801147 136.076141 1588.59082 137.045883 43.594585 137.060532 67.887779 138.067078 83.182083 139.054703 63.188927 141.070358 73.723274 142.068909 77.618179 147.068695 293.849762 148.075592 12783.166992 149.927917 35.480392 150.053253 269.40921 150.090973 1541.089233 151.0755 225.694824 154.066513 103.82299 160.074692 98.748741 162.063858 90.070663 162.069992 119.991943 162.091324 2090.738281 165.054474 152.752304 167.07077 268.149963 167.085876 82.073242 169.087143 179.983475 175.100647 37.570309 178.083313 39.857731 179.070847 142.255722 181.065186 238.960083 181.085007 163.149902 182.098785 137.123535 186.093262 129.325851 192.078735 66.269951 193.066055 63.607243 193.087448 180.733063 195.100494 240.395721 198.063675 85.508919 198.092361 185.876389 207.079727 53.232086 208.050461 87.454514 209.083847 56.119022 210.06929 77.892097 210.093933 110.3498 223.097778 74.486679 224.109238 258.175537 225.092728 91.891769 226.086487 143.757309 237.09375 70.683731 238.086319 145.357834 241.085999 122.792809 241.109909 134.102386 242.115128 373.559845 252.101852 469.366699 253.085403 236.646576 253.110275 867.085571 254.080994 313.237274 256.133148 372.183319 258.114258 71.481155 268.097351 239.65062 269.097076 65.54924 269.105713 890.333923 270.111786 1311.844849 271.11145 96.767883 283.119873 91.508194 284.106995 32.116779 284.127777 1512.155396 285.124969 147.33873 285.135834 9070.485352 285.159058 128.332825 286.10788 1522.175537 286.118835 47.722904 288.161774 114.568687 301.13092 4377.944824 301.146484 49.722248 302.657288 37.162552 316.154724 17403.326172 316.173798 111.016785 317.490021 16.563374 338.098083 92.419594 END IONS BEGIN IONS TITLE=CCMSLIB00016269984 PEPMASS=482.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nedisertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1 INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3 INCHIAUX=MOWXJLUYGFNTAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269984 SCANS=6130 111.055603 442.928619 116.04879 118.971367 308.118469 13.355154 349.13385 179.219803 372.090729 2940.71582 375.151276 258.101654 389.138336 82.68988 402.136993 184.335999 403.142456 295.277039 415.14621 274.830719 418.168274 660.887939 420.087402 40.373528 428.15741 64.579681 431.13913 2763.944092 432.12854 86.26503 445.152618 57.423687 446.079742 36.296745 446.140472 183.349106 446.161987 30947.121094 446.189575 179.219803 447.97998 21.640364 449.105164 83.228806 449.211212 21.555197 464.126648 310.395233 482.12088 42.691051 482.140167 181.487335 END IONS BEGIN IONS TITLE=CCMSLIB00016269985 PEPMASS=372.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olanexidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCN=C(N)NC(N)=NCc1cc(Cl)c(Cl)cc1 INCHI=InChI=1S/C17H27Cl2N5/c1-2-3-4-5-6-7-10-22-16(20)24-17(21)23-12-13-8-9-14(18)15(19)11-13/h8-9,11H,2-7,10,12H2,1H3,(H5,20,21,22,23,24) INCHIAUX=ZZQMUJGZCZTLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269985 SCANS=6131 39.023632 235.485886 41.039459 745.14563 43.029324 2929.827881 43.038734 74.984566 43.054737 1061.050415 55.055256 115.820099 57.070187 3766.457031 60.055805 3898.386475 68.024033 637.081665 71.085678 2552.790771 85.051346 732.480225 89.038895 53.195332 122.999641 580.909668 130.158905 972.160217 140.025787 2396.270996 140.710342 29.953707 142.022232 318.822357 158.964233 127.079796 158.976395 40058.3125 158.991119 197.750458 159.992783 97.064362 160.070831 43.953705 160.973328 9626.323242 172.072968 39.48325 172.180862 20157.248047 176.00354 861.881409 197.17598 1765.564819 200.999313 143.226196 218.024796 21105.587891 218.047333 56.876549 219.260895 44.696651 219.61087 37.059086 220.021881 6064.330078 243.019653 1667.299438 245.018005 456.61911 355.148956 80.015434 372.172089 2853.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016269986 PEPMASS=330.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bucainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCN1CCN(C(=NCC(C)C)c2ccccc2)CC1 INCHI=InChI=1S/C21H35N3/c1-4-5-6-10-13-23-14-16-24(17-15-23)21(22-18-19(2)3)20-11-8-7-9-12-20/h7-9,11-12,19H,4-6,10,13-18H2,1-3H3 INCHIAUX=WRNQYBXJRPAGNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269986 SCANS=6135 39.026669 105.926819 41.038651 525.300659 57.069954 5207.587402 77.038353 1991.806152 104.049339 37474.4375 104.061172 289.126251 104.528587 16.749142 104.677803 10.204755 104.911507 65.468407 105.044518 82.893898 105.254341 22.428692 105.814728 48.682552 160.11293 585.564758 229.169632 102.65992 END IONS BEGIN IONS TITLE=CCMSLIB00016269987 PEPMASS=325.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Odiparcil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(=O)oc2c1ccc(OC1SCC(O)C(O)C1O)c2 INCHI=InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3 INCHIAUX=JRHNIQQUVJOPQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269987 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269987 SCANS=6136 44.980015 114.059311 57.034309 181.299805 58.995583 93.915611 68.997414 333.768646 75.026627 129.771912 77.038437 518.904724 79.054298 609.523438 81.069939 526.288574 85.010941 87.33638 91.054276 526.432251 93.069824 501.589935 103.054688 957.326294 105.069763 1759.056274 115.054596 105.790199 121.064911 1009.481201 131.049698 128.33638 177.054855 5876.54541 END IONS BEGIN IONS TITLE=CCMSLIB00016269988 PEPMASS=351.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=51123-83-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(N)c2cc(S(=O)(=O)c3cc4ccccc4cc3)ccc2n1 INCHI=InChI=1S/C18H14N4O2S/c19-17-15-10-14(7-8-16(15)21-18(20)22-17)25(23,24)13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H4,19,20,21,22) INCHIAUX=GBVQWZXJDIIUCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269988 SCANS=6138 43.028831 146.367966 68.025116 125.61084 74.0606 32.359768 91.041374 569.746826 93.055687 465.828094 101.024582 166.448547 104.037758 60.324116 105.04454 52.652142 106.053596 474.078674 106.060402 82.419647 115.029305 401.022003 117.044121 350.695068 118.05246 11472.391602 118.063988 170.068634 119.059944 1382.570557 127.053337 103.626762 128.061752 3256.544189 128.068848 142.769623 130.040421 85.167717 132.055862 107.861115 133.039322 216.868469 133.063263 634.112061 142.039673 390.593414 143.047699 2715.237793 143.066971 40.138248 145.064056 38.495174 148.074142 1883.564453 158.035248 368.861298 158.053802 44.57975 159.066437 1457.363647 160.039627 65.007149 160.074234 25039.523438 160.089127 50.729507 160.158478 42.766575 160.932907 37.356201 161.055786 81.065269 170.04599 55.216293 176.069366 840.763062 181.005569 84.024132 206.001862 421.91153 208.041 192.712357 245.107239 107.267242 270.104858 82.038734 303.12735 61.561783 334.057556 216.822296 334.065369 373.751282 334.077209 39.07415 351.013245 68.365707 351.090942 38578.265625 351.113953 272.174194 352.301666 15.897041 352.495026 24.423893 352.520325 18.821703 352.61911 34.123295 352.968353 51.849884 353.084015 723.563721 353.246124 17.161869 END IONS BEGIN IONS TITLE=CCMSLIB00016269989 PEPMASS=531.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-599626 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(Nc3cc4c(cc3)n(Cc3cc(F)ccc3)nc4)ncnn2cc1NC(=O)OCC1COCCN1 INCHI=InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33) INCHIAUX=LUJZZYWHBDHDQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269989 SCANS=6139 56.049477 506.026459 70.064873 239.97261 100.075096 1936.495728 122.070404 33.528244 267.106232 62.250278 388.169769 309.835449 414.148987 774.153442 432.158813 1369.169189 433.175476 42.956837 END IONS BEGIN IONS TITLE=CCMSLIB00016269990 PEPMASS=616.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trametinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269990 SCANS=6140 109.064041 77.870346 124.053185 93.608604 173.07251 75.04332 226.097 57.891899 254.091019 99.400711 261.962433 33.679928 298.097717 61.085491 337.137207 109.525154 459.995026 543.813599 489.020996 121.007515 490.028534 329.610779 491.036346 1090.099121 502.011322 152.930679 515.040588 44.860382 543.030701 209.099655 559.021362 153.117828 574.073303 122.835609 616.084412 3810.294434 618.102478 104.778778 END IONS BEGIN IONS TITLE=CCMSLIB00016269991 PEPMASS=422.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cl-316243 Free diacid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1 INCHI=InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27) INCHIAUX=JEDJMKTVUPSHFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269991 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269991 SCANS=6141 41.037743 123.522636 55.017712 233.3974 65.038727 219.622513 77.038773 1060.341675 79.054459 1542.875122 79.059853 62.622295 89.038269 1103.520508 91.054047 1757.130981 95.049232 434.154022 102.046066 106.386864 103.053909 1036.059448 105.033119 259.203766 105.069946 4532.709961 107.049049 3804.252197 108.688232 12.001742 115.054268 2594.819092 116.061821 364.461334 117.069099 689.600708 118.040749 74.475998 118.064926 402.314148 119.048729 179.414825 119.073387 682.401306 120.056755 430.190582 121.027519 119.599869 123.043892 4524.650879 123.053581 181.055298 123.090904 45.711422 125.015694 91.788582 130.06601 111.143616 131.048096 88.199692 133.026978 82.924095 133.064468 1364.178345 133.205612 65.485291 134.036636 402.694611 134.065262 131.048004 138.02243 38.879612 139.030701 134.983612 145.089081 173.711655 146.036636 150.156464 151.038452 518.882812 151.074738 1874.793579 154.041687 1136.154785 156.040833 97.108192 161.022964 108.427254 161.059891 3058.229004 161.072525 103.357803 166.029083 307.674316 177.055069 79.853996 179.033752 3354.303467 179.055328 46.763474 179.066406 64.147659 180.05777 772.335388 182.056122 83.448738 189.055511 108.245888 192.041122 687.98053 195.030121 54.597855 198.069473 153.877121 205.0495 2870.340576 205.065216 83.229424 207.065399 14373.572266 207.078934 127.061424 207.086166 60.343052 223.023911 2275.451172 223.059265 133.840393 251.055115 7602.302246 251.064774 167.858871 251.073944 28.490248 304.118896 20.135775 332.103912 96.662971 360.100464 448.580322 404.090729 397.682434 422.10379 73.35981 END IONS BEGIN IONS TITLE=CCMSLIB00016269992 PEPMASS=495.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL233856 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cccc(CCCCOCCCCCCNCC(O)c2cc(CO)c(O)cc2)c1 INCHI=InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32) INCHIAUX=GBTODAKMABNGIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269992 SCANS=6142 55.05442 6532.696777 55.061279 166.410217 56.048836 103.73188 67.054581 209.624802 69.070595 105.192429 77.037979 306.252411 79.054222 2217.834473 81.069786 1290.470947 83.08477 1097.11792 91.053925 5982.791016 93.06958 537.706909 94.064438 224.151367 98.096039 1317.478149 103.054253 643.374756 105.069992 2410.159424 106.06485 1524.891724 107.048805 900.661865 107.086349 200.277771 109.01004 112.76973 109.064987 150.151367 110.096214 397.151764 111.025444 121.252419 112.111702 116.567635 115.053802 519.763367 117.057594 90.018921 117.069412 1685.658936 117.077988 93.611916 119.049484 419.32489 119.073128 309.769714 119.087448 122.829712 120.08017 755.761475 121.06472 3407.712158 121.071655 190.413208 122.098091 89.041061 123.080605 100.384865 128.063614 80.460548 129.069733 883.054749 130.064621 996.279968 130.078827 117.851456 130.087799 40.675121 131.048233 233.189606 131.085175 6222.544434 131.686264 21.135668 132.080917 224.248474 133.050415 849.972595 133.064667 5064.004883 133.101471 634.541748 133.752914 58.444847 135.079971 4355.151855 141.070251 47.321659 145.06456 209.006439 146.060776 207.684784 146.095612 97.694038 147.067505 1122.957764 147.07988 409.694427 148.075439 3613.483398 148.11145 197.189606 149.095062 392.59137 150.090897 2032.689453 151.076218 491.666748 153.071182 101.075684 159.0802 284.489136 159.091705 857.558777 160.075821 1464.750854 162.092209 1925.502563 164.108261 624.811157 170.026947 5035.943359 171.009445 254.233093 171.078949 298.911713 174.094284 155.73793 187.111954 146.195251 195.047577 991.668884 199.106552 62.384865 202.158295 96.403786 212.075256 381.558777 212.082321 94.037842 212.146805 78.555153 213.126968 700.170715 230.153915 4824.322754 232.1698 11515.788086 247.160202 289.577087 248.165176 3029.18335 378.241333 298.033112 443.210205 76.309181 447.23233 245.848633 459.231598 17617.96875 461.144379 62.059948 461.445557 28.981079 477.242249 6571.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016269993 PEPMASS=517.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL233856 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cccc(CCCCOCCCCCCNCC(O)c2cc(CO)c(O)cc2)c1 INCHI=InChI=1S/C25H38N2O6S/c26-34(31,32)23-10-7-9-20(16-23)8-3-6-15-33-14-5-2-1-4-13-27-18-25(30)21-11-12-24(29)22(17-21)19-28/h7,9-12,16-17,25,27-30H,1-6,8,13-15,18-19H2,(H2,26,31,32) INCHIAUX=GBTODAKMABNGIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269993 SCANS=6143 393.183075 52.119091 481.213348 49.012276 499.226288 128.820374 517.229675 61.817318 517.234985 71.95314 END IONS BEGIN IONS TITLE=CCMSLIB00016269994 PEPMASS=425.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ombrabulin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25) INCHIAUX=IXWNTLSTOZFSCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269994 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269994 SCANS=6144 84.959373 15.440908 338.125824 124.815346 338.136597 845.438354 350.101837 165.299194 392.132538 43.045834 395.122162 567.805908 395.151764 86.153938 410.14444 728.21167 410.164856 61.392456 411.138611 99.728607 425.169189 2515.95752 426.165039 15.693301 END IONS BEGIN IONS TITLE=CCMSLIB00016269995 PEPMASS=393.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PAC-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCc1c(O)c(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1 INCHI=InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28) INCHIAUX=YQNRVGJCPCNMKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269995 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269995 SCANS=6145 41.038074 20.874073 42.033794 313.41861 56.049847 746.411072 56.055603 59.591888 58.065254 340.43515 65.038162 298.50592 68.049644 128.07933 69.045052 141.305328 70.065277 4296.709473 70.074455 42.66618 71.073685 69.685486 79.054314 13.656255 81.044167 38.710686 82.064888 139.215149 83.059952 473.693207 83.073509 55.946095 84.045471 39.734352 84.068054 752.573669 84.074272 33.54707 84.080246 178.565582 90.935104 52.904705 91.053978 20645.6875 91.05928 64.454681 91.065178 246.547821 91.486069 14.561913 91.582947 19.00259 92.033707 65.001198 95.060219 202.636841 96.044815 121.742302 97.076057 4553.407715 97.087524 50.905392 97.091248 12.401704 98.073555 70.091011 98.100716 50.831741 100.09597 76.145714 104.050262 59.59201 105.069756 717.224365 106.064377 69.277313 111.091667 51.173744 115.052063 17.278114 117.070251 379.353607 119.068596 37.470871 125.070419 101.713905 126.078934 44.268993 128.08316 28.961311 129.070404 113.406258 130.065582 53.313011 131.074173 77.700996 132.044052 333.580109 132.076324 17.623299 132.081604 149.345673 134.096359 332.628204 140.080521 187.689194 141.090454 767.206787 143.071899 45.737854 144.083115 59.524242 145.072861 42.404125 146.061142 48.478664 146.096893 1919.211792 147.055771 132.091583 156.100616 141.198181 158.095535 149.214706 160.077286 68.788498 161.083801 147.350433 162.092682 361.246765 173.106995 42.224491 174.115509 354.091156 177.139389 236.412964 187.123886 440.513641 189.10231 245.230743 189.138809 8977.28418 189.152115 71.869827 190.34375 20.03533 190.975159 21.12965 201.101639 52.580811 203.118973 95.774239 217.100891 158.453522 232.11055 26.935015 232.144012 528.241028 260.136658 93.100746 260.142853 73.187531 301.170746 34.562885 302.172638 18.800047 302.177338 76.300423 393.227905 835.897278 END IONS BEGIN IONS TITLE=CCMSLIB00016269996 PEPMASS=519.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3824460 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc2c1=O INCHI=InChI=1S/C23H27BrN4O3S/c1-3-12-28-22(25-21-7-5-4-6-20(21)23(28)29)17(2)26-13-15-27(16-14-26)32(30,31)19-10-8-18(24)9-11-19/h4-11,17H,3,12-16H2,1-2H3 INCHIAUX=HRICZKVMTVXKFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269996 SCANS=6147 32.343349 110.0 32.511494 11.0 36.045048 11.0 38.164894 11.0 43.04258 239.0 55.042908 124.0 56.023708 49.0 56.050014 464.0 58.066116 2248.0 68.049934 552.0 69.044495 89.0 70.065712 1600.356323 71.059631 44.0 71.064926 14.0 71.074196 236.0 73.516594 159.0 75.474022 11.0 82.065903 93.0 83.05838 98.0 83.060692 148.0 83.072739 851.0 84.068352 1580.0 85.089432 308.0 96.06826 90.0 97.076218 3929.0 97.085403 78.0 97.13958 109.0 99.091293 328.0 100.088829 46.0 110.267342 80.0 111.091385 2366.0 111.09848 86.0 111.103447 33.0 111.695236 37.0 111.989235 20.0 112.082924 22.0 112.099564 2692.346924 112.663383 28.0 115.626671 32.0 127.087769 215.0 135.743256 61.0 147.055206 2022.0 147.968704 11.0 151.319382 11.0 168.032333 11.0 189.102615 2240.0 189.111771 111.0 189.118256 72.0 190.03299 12.0 200.374054 103.0 208.187805 11.0 235.170151 11.0 238.612411 62.0 277.175446 11.0 301.388245 65.0 306.079803 11.0 330.59787 35.0 331.011139 16967.0 331.026825 218.0 331.040649 13.0 331.160675 11.0 331.375061 47.0 331.801208 12.0 331.981476 64.0 332.038696 84.0 332.133148 35.0 332.264832 15.0 332.299194 48.0 332.362183 11.0 332.387939 40.0 332.769989 80.0 332.992401 93.0 333.008759 8593.113281 333.035156 128.0 333.05545 72.0 333.152924 22.0 333.267609 29.0 333.585938 31.0 333.692078 11.0 335.033264 22.0 336.734436 59.0 369.105133 11.0 407.685181 11.0 417.844818 12.0 508.201569 11.0 518.027832 73.0 519.093628 32.0 519.107971 89.0 525.979675 90.0 528.193604 11.0 531.63916 110.0 573.43457 11.0 578.999268 106.0 601.973755 20.0 637.297424 11.0 653.962463 11.0 675.292053 11.0 772.583313 11.0 965.42688 11.0 980.614197 11.0 1015.68457 11.0 1116.265259 11.0 1186.908813 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016269997 PEPMASS=799.843 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=iomeprol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) INCHIAUX=NJKDOADNQSYQEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269997 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269997 SCANS=6148 649.950684 29.053919 799.802124 10.626182 799.818237 13.030249 799.827393 28.574013 799.83667 223.947937 799.844421 411.837769 799.886169 14.67142 800.850464 49.365868 END IONS BEGIN IONS TITLE=CCMSLIB00016269998 PEPMASS=546.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=homoharringtonine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4 INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269998 SCANS=6149 45.034061 147.001114 55.017559 418.164124 55.053974 124.373253 56.049671 220.823822 59.013844 99.74659 59.048935 959.858643 67.055763 99.930061 68.050674 128.411972 69.068672 92.222626 70.065163 946.431702 77.038956 264.765289 83.085892 164.113327 85.065086 482.198853 91.053543 399.719116 93.069878 690.488708 94.064903 152.468826 95.049484 82.410957 97.028778 371.598267 100.074799 152.848495 103.05349 98.13736 107.085304 644.321533 108.058121 111.628136 109.065231 1084.865967 110.060867 128.933975 111.064156 116.715347 111.069138 156.842102 111.081024 92.796005 115.054199 393.601654 118.064034 252.410675 119.048485 142.973602 120.080673 509.738678 121.066841 214.770905 123.080956 771.913696 125.096878 166.848648 126.091888 1258.312744 129.054504 477.365448 131.048325 494.917328 135.043701 249.041183 135.079758 200.089813 141.072403 130.617767 142.067017 87.949944 143.046921 147.061005 149.059921 498.758301 150.091034 4298.136719 153.091309 114.338821 157.062653 91.850876 159.043747 265.844177 161.059494 235.254318 165.068649 102.816856 166.076447 81.207382 167.109589 83.18396 169.064667 145.045822 172.051849 149.541992 173.059296 272.268066 176.071213 1620.955444 181.065872 142.989349 181.089066 105.526062 185.054779 86.979805 185.061325 303.664368 188.069687 105.984497 190.084641 134.475769 195.065063 80.734329 195.081284 115.594627 199.076736 159.578979 200.072906 101.942078 201.076263 98.582115 207.081146 88.986603 208.086212 96.53421 208.112717 104.726746 209.060349 107.178566 213.09314 111.151779 214.084518 223.449646 215.069885 491.728271 219.079285 216.267044 220.087296 117.939621 223.074738 791.831177 223.11026 352.105377 225.091309 209.204422 226.087021 1805.564697 227.072632 99.239006 227.093842 2236.326904 228.067398 155.643906 229.078064 74.312012 229.087006 391.126404 229.109207 750.55542 236.083206 130.716339 236.107361 265.795898 237.090881 206.872681 238.082565 74.695564 239.093033 83.274284 239.106018 116.577049 240.076828 239.871384 240.102875 802.409363 241.076401 87.077408 242.081665 385.855988 242.098022 72.144829 243.099823 164.281052 249.087067 282.953949 251.106934 1793.753296 252.100357 81.122787 253.085205 994.930054 253.111298 401.450409 255.102478 842.517273 266.117523 3278.211426 268.097321 186.386017 268.133972 154.435806 269.135223 77.830444 270.112518 620.883484 270.150085 83.402863 281.118042 1330.702271 282.113281 116.52459 283.120026 618.057434 284.128235 3141.015381 285.138245 74.903244 296.128082 508.887268 298.085449 98.442978 298.143982 51571.292969 298.164459 470.319977 299.17691 94.535622 314.139313 115.892967 316.154175 3493.983398 472.233307 313.069 528.262939 191.50499 544.254761 416.916779 546.251038 346.689911 546.269958 15819.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016269999 PEPMASS=439.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UR-12670 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1 INCHI=InChI=1S/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3 INCHIAUX=HXCOKIFMWJDWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016269999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016269999 SCANS=6150 39.022953 48.206665 41.039238 130.665863 41.285412 20.167295 42.034 490.797546 44.049877 1130.947388 55.054222 128.765106 56.049507 1449.655029 69.057671 207.47084 69.070221 1764.055786 69.08036 27.825375 70.065529 261.334412 71.085281 119.07444 77.038643 118.216255 79.054939 111.25248 81.069199 276.374023 82.065399 303.455566 84.890587 56.206974 94.052628 235.784088 96.080734 753.568115 97.04911 37.614803 98.035194 53.170525 98.077438 144.807358 98.087021 58.990131 98.096657 81364.710938 98.108414 794.813965 98.159256 11.547956 98.18277 61.153355 98.230125 23.767996 98.384567 122.883354 98.391121 69.514771 98.563049 10.551394 98.620964 16.656464 98.639107 13.530128 98.650948 44.321678 98.666832 10.304173 98.714836 12.988704 98.740524 12.152549 98.765495 17.307936 98.784805 23.896023 99.061432 19.309538 99.070702 35.455681 99.091316 154.256424 99.139038 27.856333 99.277275 21.116886 99.364502 13.272264 99.384338 12.066757 99.818764 21.397446 103.054276 226.146835 105.034271 174.050751 108.85569 17.639856 124.07695 57.341305 132.055893 654.253418 134.071503 7732.462402 134.086273 127.13855 135.067841 98.915222 138.091034 190.652512 140.108124 95.083977 141.069122 42.607212 146.070862 731.341675 147.0793 1591.508911 152.061981 818.923645 161.094696 74.851418 165.070816 840.144714 165.079666 37.466751 167.085373 19615.925781 167.130692 30.167185 168.538773 10.246376 168.869949 18.909035 172.087616 105.653618 174.102783 3346.313232 174.112503 54.054466 181.100739 135.027435 186.100494 122.90657 187.109528 165.22699 188.119705 146.954193 200.118454 84.459442 214.135498 21.239983 229.144821 2197.598145 232.165619 29.315315 243.126709 43.250267 257.139496 828.700928 272.158203 33.654491 306.18515 488.162018 308.190338 45.223705 439.174988 44.172649 439.208771 19.869558 439.224518 197.205978 439.249603 41578.824219 439.271667 53.753067 439.277008 291.639557 439.334656 12.957669 439.431763 18.509443 439.65744 13.893733 439.93338 15.074787 440.211639 44.205784 440.233887 119.616257 440.278687 78.42231 440.305298 30.759462 440.632019 19.20993 441.677734 18.463812 442.175385 22.339109 442.349548 12.019523 444.065613 15.622871 END IONS BEGIN IONS TITLE=CCMSLIB00016270000 PEPMASS=528.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9138098 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OCCN(C(=O)CCl)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C26H33Cl2N3O3/c1-20(2)34-18-17-31(25(32)19-27)24-9-5-22(6-10-24)26(33)30-15-13-29(14-16-30)12-11-21-3-7-23(28)8-4-21/h3-10,20H,11-19H2,1-2H3 INCHIAUX=GFFPVFWRCCFTOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270000 SCANS=6152 38.913704 11.0 68.249413 11.0 70.177979 11.0 75.801849 11.0 94.822327 11.0 123.251984 11.0 160.098618 11.0 165.202209 11.0 185.945862 11.0 210.159485 11.0 312.010498 11.0 454.562347 11.0 454.629303 32.0 528.175598 140.0 573.509766 11.0 578.999268 11.0 656.0849 11.0 697.726807 20.0 826.254761 11.0 891.755676 11.0 920.137634 11.0 955.59436 11.0 1068.81897 11.0 1144.908691 11.0 1152.872681 11.0 1153.896851 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270001 PEPMASS=506.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9138098 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OCCN(C(=O)CCl)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C26H33Cl2N3O3/c1-20(2)34-18-17-31(25(32)19-27)24-9-5-22(6-10-24)26(33)30-15-13-29(14-16-30)12-11-21-3-7-23(28)8-4-21/h3-10,20H,11-19H2,1-2H3 INCHIAUX=GFFPVFWRCCFTOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270001 SCANS=6153 43.054943 124.471268 44.049919 882.567078 45.033741 961.535522 69.070084 314.004181 75.994934 210.379349 76.980736 255.473923 87.080742 396.507172 104.059441 54.347813 117.057274 135.727631 118.041382 155.762451 119.882881 36.917404 120.021271 16583.857422 120.035233 54.439598 121.04026 29.607334 121.739746 24.585936 122.018265 1815.270386 123.002769 63.604744 146.059433 77.633163 162.067505 961.570007 164.069153 339.312012 206.119339 96.231209 240.043747 271.774231 282.089233 4829.463867 282.106689 81.205452 END IONS BEGIN IONS TITLE=CCMSLIB00016270002 PEPMASS=347.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=83863-44-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 INCHI=InChI=1S/C18H22N2O3S/c1-15-7-9-16(10-8-15)24(21,22)20-13-11-19(12-14-20)17-5-3-4-6-18(17)23-2/h3-10H,11-14H2,1-2H3 INCHIAUX=LGBHNNGNTSGBAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270002 SCANS=6154 42.03397 121.748985 44.04966 262.78717 56.049816 796.373108 65.039574 442.092621 77.038406 786.139404 78.045288 81.775558 79.054405 649.25415 83.056297 97.116165 91.054123 2719.438965 94.064552 759.693726 105.070419 87.331322 106.064743 983.712341 107.049271 2880.344238 107.068825 137.002319 108.052811 199.672394 108.079849 60.441917 119.06089 302.455841 120.044609 4347.288086 120.081421 578.890808 121.051971 1530.49231 121.064812 918.490662 122.060196 7882.314941 122.096878 671.468872 130.065414 46.441452 131.060852 822.044128 132.066833 832.154236 133.964584 118.78392 134.060562 78512.773438 134.074036 1409.731812 135.054611 311.673309 135.067963 240031.25 135.08168 12627.726562 135.255127 27.778811 135.745499 30.445631 135.787186 53.558083 136.048813 34.110596 136.425034 25.111988 136.538177 35.555763 137.08374 14488.6875 137.097183 131.889404 148.075348 820.134277 149.083481 695.684937 149.855804 133.44516 149.965424 139.384323 150.004456 279.792755 150.033783 62.055595 150.046967 282.454926 150.055405 263.356232 150.064896 520.641724 150.078064 320.789948 150.091705 1019448.0 150.106491 79040.0 150.164078 36.555763 150.268845 37.333179 150.277679 74.112915 150.437988 333.574341 150.446899 1961.428345 150.454971 2493.733154 150.58606 25.777882 150.696411 22.554832 150.744614 27.223047 150.776749 37.999535 150.90213 52.001858 150.929581 34.333179 150.9776 26.777416 151.014297 16.173496 151.025406 104.225838 151.049011 11.444238 151.108459 281.236969 151.205414 35.778347 151.238419 39.333179 151.323242 16.331785 151.543579 39.667286 151.775894 25.888012 151.798889 51.55669 152.229004 15.666357 152.453232 12.555298 152.628235 10.888941 152.696365 43.334572 160.101746 177.894974 161.107483 2266.28418 162.092545 1568.254761 177.101852 677.345703 191.117569 2228.339111 192.12616 99086.492188 192.143127 2088.89502 193.300812 37.112453 193.366074 28.332251 194.328476 46.44656 347.122437 247.44841 347.14267 14737.146484 347.164398 251.75177 348.127411 73.32946 348.730591 12.22119 349.133331 72.437737 END IONS BEGIN IONS TITLE=CCMSLIB00016270003 PEPMASS=390.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=135304-07-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24) INCHIAUX=XTURYZYJYQRJDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270003 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270003 SCANS=6155 27.722971 11.0 43.019913 11.0 43.053913 187.0 69.07003 189.0 81.071098 274.0 91.053879 102.0 109.065041 144.0 109.097847 129.0 126.061142 130.0 130.662567 11.0 137.890823 11.0 139.949295 11.0 149.132568 109.0 152.031189 65.0 170.911118 11.0 186.02005 256.0 203.178375 85.0 205.155487 85.0 277.144073 62.0 290.585724 11.0 317.200348 69.0 331.012054 11.0 348.194397 104.0 390.203552 202.0 391.283966 105.0 751.908691 11.0 791.009583 11.0 861.050964 11.0 901.462402 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270004 PEPMASS=368.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=135304-07-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC(CSCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24) INCHIAUX=XTURYZYJYQRJDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270004 SCANS=6156 41.038708 599.576355 43.055473 99.737465 53.040356 113.59137 55.054398 2577.635986 56.050137 1172.300049 57.070396 633.938293 58.995193 459.397858 67.054489 3091.139404 69.070137 5911.577637 69.079094 114.205109 76.022026 2269.7146 77.038956 390.770935 79.054657 1856.624023 80.067116 44.525597 81.069977 7817.349609 81.081413 143.69635 83.085457 365.2771 84.044144 5080.844727 84.766861 21.986734 86.989281 277.121765 88.022133 1623.502808 88.039291 946.626465 91.054787 553.693481 93.070076 3916.497803 95.085762 4686.574219 97.101372 182.777161 100.025185 142.675568 101.041656 266.715637 105.000519 670.374084 105.069176 340.672882 107.08551 2659.19873 109.100952 2557.847412 111.117607 1242.610352 113.041718 159.498718 115.057388 98.698082 116.017975 102.367279 118.032196 314.596954 119.087524 211.717361 121.101173 1312.046265 122.026627 2276.188965 123.117424 2258.5 130.050079 3022.550537 134.027252 638.243225 135.117035 1526.440063 137.133347 242.279327 146.026398 102.019997 149.132446 2109.490723 162.024094 108.794128 163.148697 358.13559 164.038284 387.957947 167.092026 75.808563 205.195023 594.119263 238.171066 67.736427 END IONS BEGIN IONS TITLE=CCMSLIB00016270005 PEPMASS=315.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Molidustat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1 INCHI=InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2 INCHIAUX=IJMBOKOTALXLKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270005 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270005 SCANS=6158 120.055573 74.325691 125.070389 146.62619 137.071472 299.631317 139.081619 30.741266 166.097565 142.154129 190.093216 126.171104 206.104935 245.092972 207.086792 404.842682 219.088379 73.195862 233.112762 79.424324 260.113708 70.977409 261.108856 195.684402 287.139404 74.39386 315.116577 68.204659 315.129883 994.825073 315.13858 124.785316 END IONS BEGIN IONS TITLE=CCMSLIB00016270006 PEPMASS=437.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL1738777 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)(CC)c1ncc(N2CCC(Cc3ccccc3N3CCN(C)CC3)C2=O)cc1 INCHI=InChI=1S/C26H36N4O2/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29/h6-11,19,21,32H,4-5,12-18H2,1-3H3 INCHIAUX=KNKVRVLSJVIXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270006 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270006 SCANS=6159 58.065826 110.079231 70.06514 174.527435 106.065231 185.031998 118.064583 179.020798 146.095627 167.932556 172.075439 119.926491 200.107452 53.857533 362.224152 404.707977 419.280121 2866.498779 END IONS BEGIN IONS TITLE=CCMSLIB00016270007 PEPMASS=777.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=iomeprol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I INCHI=InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31) INCHIAUX=NJKDOADNQSYQEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270007 SCANS=6160 376.999054 10.226586 404.994293 941.217773 405.019104 31.459299 484.854401 22.002666 513.895203 28.870157 531.899353 1862.525391 532.90686 85.324188 532.914734 15.588705 558.881531 469.830902 558.888489 118.538971 559.897095 12.454387 631.937561 24.584034 631.950134 13.037052 633.931152 33.231571 656.780396 19.393385 686.774963 29.097725 686.796082 524.531189 686.823975 26.859882 686.869263 18.910894 END IONS BEGIN IONS TITLE=CCMSLIB00016270008 PEPMASS=461.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Milciclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2 INCHI=InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) INCHIAUX=RXZMYLDMFYNEIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270008 SCANS=6163 42.034584 106.530281 44.051033 38.090939 56.049576 52.981552 58.065125 786.746277 70.065491 791.09082 72.080528 434.810852 97.077354 65.655022 99.091805 74.203224 104.050598 41.710316 106.065742 383.696899 118.066269 172.221298 119.060005 96.355698 132.081833 181.070877 133.074158 69.172012 133.088531 225.26062 134.084885 147.77121 145.076065 50.132702 159.093185 40.035961 175.121872 39.693436 176.13121 287.930908 317.153809 70.01683 330.153015 58.399628 345.181122 347.21582 358.194122 44.016857 359.161926 40.307491 359.20108 86.376251 371.164337 24.002071 372.152557 95.142609 372.194855 74.968063 373.179352 226.923294 374.16803 124.991089 375.196777 69.31028 375.230774 108.226692 376.173767 32.569279 376.190674 508.468567 386.212799 27.301645 387.190582 125.696663 387.206085 10.821109 387.216888 2171.77832 402.204865 663.152527 402.239655 3904.890625 402.258423 56.156181 403.2146 14.965158 404.219116 423.731018 415.213196 39.125767 417.216095 37.522263 417.225708 11.239126 430.235016 1581.229736 430.256866 57.71114 431.27951 53.620495 445.246826 16.305334 446.25766 109.613029 459.253418 18.899967 460.264099 72.045647 461.277283 4800.071289 461.297607 138.54686 463.271637 100.301613 END IONS BEGIN IONS TITLE=CCMSLIB00016270009 PEPMASS=383.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GDC-0084 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OCCn2c1nc1c2nc(-c2cnc(N)nc2)nc1N1CCOCC1 INCHI=InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21) INCHIAUX=LGWACEZVCMBSKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270009 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270009 SCANS=6164 310.1297 89.360161 353.145905 120.28418 368.17215 117.732529 383.193665 2198.183105 383.215973 24.900379 END IONS BEGIN IONS TITLE=CCMSLIB00016270010 PEPMASS=416.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162743 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1 INCHI=InChI=1S/C24H25N5O2/c1-25-23(31)21(28-22(30)19-9-4-3-5-10-19)11-6-8-18-12-14-20(15-13-18)29(2)24-26-16-7-17-27-24/h3-10,12-17,21H,11H2,1-2H3,(H,25,31)(H,28,30) INCHIAUX=UVWJOYOCLSQOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270010 SCANS=6165 51.022247 78.403198 68.050041 191.851776 77.038391 2704.963867 77.044228 67.074303 79.02816 38.29678 79.054779 119.639999 81.045006 64.195732 91.054482 107.107796 95.049133 244.869064 104.050209 117.511902 105.033295 14332.176758 105.045036 206.76326 106.065964 48.210678 106.079681 10.329035 109.062607 100.773659 109.076355 124.240135 115.054153 416.268524 117.069405 503.148804 118.062531 43.453526 122.060226 396.96402 122.068802 44.848026 129.066971 57.528442 130.06546 56.871284 134.069138 73.703148 141.067764 39.764778 145.089859 49.055767 146.096664 212.632965 156.081879 93.067497 172.078049 105.231102 180.08046 125.798317 182.072235 43.315083 184.086609 56.291641 186.101898 100.561577 198.102524 299.959106 208.087723 73.445915 209.093033 129.733902 210.101929 245.66153 212.116089 53.853809 220.086853 415.977631 221.095398 515.273315 222.104568 22.71143 223.112595 114.144623 224.117538 1890.481934 226.131531 77.753319 236.117783 6785.822266 236.131592 106.28299 237.10733 43.152832 238.135727 390.597626 251.129547 22.426811 252.136719 46.519276 253.146179 151.020508 254.12265 36.225998 254.129211 109.247231 264.112823 91.088989 274.136536 48.03231 282.124603 509.572021 283.130798 28.495438 298.13501 102.186203 300.15213 40.564224 309.126953 46.892406 312.147125 119.156059 324.150818 26.43029 339.160339 43.485977 340.159698 41.924198 341.175812 233.423874 357.169983 1088.933472 385.164856 136.897141 END IONS BEGIN IONS TITLE=CCMSLIB00016270011 PEPMASS=358.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etersalate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21) INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270011 SCANS=6166 45.034382 94.221809 65.038925 1377.107422 79.055252 71.960892 91.055016 334.489258 92.048798 128.83519 93.032944 626.434021 108.044479 573.981323 110.060204 657.605591 121.028534 23006.361328 121.04026 484.344727 121.73497 33.570492 134.061172 115.716904 136.076736 815.874573 136.085571 80.042755 152.068405 159.273254 152.072525 274.467072 165.054565 1004.296082 178.085632 232.969101 196.095932 1963.957031 196.103333 68.93557 END IONS BEGIN IONS TITLE=CCMSLIB00016270012 PEPMASS=380.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etersalate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1 INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21) INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270012 SCANS=6167 218.07785 392.427216 338.095428 60.081985 338.100555 92.039574 380.11084 781.025574 END IONS BEGIN IONS TITLE=CCMSLIB00016270014 PEPMASS=480.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ingliforib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1ccccc1)C(O)C(=O)N1CC(O)C(O)C1)c1cc2c(ccc(Cl)c2)[nH]1 INCHI=InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31) INCHIAUX=GVDRRZOORHCTAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270014 SCANS=6169 303.132599 36.211117 480.117493 25.474997 480.124634 72.776352 480.133514 72.391685 481.136536 32.146229 482.120209 24.995863 END IONS BEGIN IONS TITLE=CCMSLIB00016270015 PEPMASS=458.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ingliforib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC(Cc1ccccc1)C(O)C(=O)N1CC(O)C(O)C1)c1cc2c(ccc(Cl)c2)[nH]1 INCHI=InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31) INCHIAUX=GVDRRZOORHCTAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270015 SCANS=6170 45.729515 36.804283 58.064903 122.662849 68.048569 284.958435 70.065163 90.857956 79.053856 61.176735 86.023911 60.304665 86.059708 487.006042 91.054871 743.289368 93.069893 86.067955 103.054184 187.687576 104.070534 1593.41272 115.05349 468.194427 117.057854 207.000244 120.080605 2478.654785 122.99913 332.416168 124.998192 62.114384 130.049408 296.455658 132.08075 1133.274292 133.064255 266.936829 144.065979 367.379944 146.060791 109.980309 150.010406 759.525696 150.019775 40.18264 150.091568 428.889252 152.006073 77.205643 152.025116 106.424866 160.074356 94.111328 162.075241 584.921448 178.005157 9239.436523 178.019821 87.073669 180.002258 1228.51709 246.11084 222.727417 263.133575 54.72052 263.1409 45.099705 281.14978 374.351288 309.076477 101.479218 327.073242 26.665598 327.089539 802.298401 327.11441 16.620516 329.086914 158.323776 329.103027 44.30212 440.137909 104.873535 442.137543 82.14859 END IONS BEGIN IONS TITLE=CCMSLIB00016270016 PEPMASS=391.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTA-188 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3 INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270016 SCANS=6171 135.000687 10.706388 319.16684 117.520615 345.161316 30.381535 345.173615 43.263176 391.215546 42.856926 END IONS BEGIN IONS TITLE=CCMSLIB00016270017 PEPMASS=369.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTA-188 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3 INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270017 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270017 SCANS=6172 44.049736 114.543243 53.027927 94.511337 55.041515 181.227798 55.053898 185.12468 56.051266 220.441467 66.034584 72.422684 66.046799 95.588478 67.041901 213.414062 67.054214 231.060852 67.060799 131.723068 69.070564 132.548508 70.065147 137.609756 77.038696 80.86132 78.032211 98.533371 78.041573 77.928749 79.055138 216.231003 80.050774 279.831696 81.070465 103.36264 82.065033 3160.881836 82.070503 53.09771 83.062363 112.406006 83.072395 241.074112 89.838875 27.460539 91.056755 120.732323 93.057564 54.607456 94.043053 151.558334 94.052773 1025.272583 94.064949 225.200577 95.060402 2519.90918 95.073112 208.291275 95.085312 173.655136 96.080826 411.60968 98.095352 141.232056 106.064087 121.642624 107.050354 119.532028 107.060593 315.715302 107.067345 91.491585 108.067871 989.815796 108.078644 178.861801 109.063438 576.723511 109.087868 177.735962 110.070808 1355.780273 110.083771 290.74472 110.096428 732.44812 112.112083 1037.335083 117.061256 26.491837 118.065643 39.077579 119.049599 262.539062 120.056305 362.306702 120.069069 116.541084 120.081161 73.046333 121.076042 1218.026001 121.090042 51.033497 122.071465 2688.266113 122.083168 1135.949463 122.092697 101.348648 123.089081 167.108963 124.112427 60.050316 131.054291 87.869804 132.06897 112.216919 133.062576 105.123192 133.077072 145.261047 134.070999 1327.798584 135.0793 1407.002686 135.092056 200.115814 136.09967 321.119141 144.081131 61.761658 145.07431 98.596718 146.07222 122.456558 146.095978 92.788536 147.077744 59.817627 147.091232 52.875946 147.104233 169.801468 148.086853 1239.328369 149.107285 123.286987 150.110413 87.234665 160.087021 175.539108 160.099243 251.321136 162.102036 1779.276489 162.114471 104.91954 162.131332 55.483345 163.123611 303.027191 171.093185 48.197323 174.103073 178.667648 174.115311 61.63937 176.117599 1229.651367 176.1418 97.361153 177.115784 73.366623 177.127167 421.268372 186.082016 106.711777 187.087341 154.21524 188.121353 140.889252 189.136566 330.597443 190.146637 198.364578 191.142166 1006.262878 192.346985 16.393311 202.125229 84.027931 202.133377 286.405426 204.13913 213.712814 204.149445 2352.000732 205.157852 290.106964 231.146027 73.234413 242.16188 79.940674 252.150482 45.177826 256.156189 328.921356 268.143341 136.569031 269.170166 14.673918 269.184448 65.463181 282.160767 198.353241 296.17868 106.209595 297.183533 6020.019531 323.10965 36.560547 323.134216 75.429291 323.186707 28443.355469 323.211975 109.821976 324.210693 31.14543 324.563629 20.353586 324.628326 24.361109 339.182312 42.967655 341.196716 417.197723 341.217834 38.197426 369.228424 4724.958008 END IONS BEGIN IONS TITLE=CCMSLIB00016270018 PEPMASS=339.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CORONARIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 INCHI=InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3 INCHIAUX=NVVDQMVGALBDGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270018 SCANS=6173 42.034611 331.545624 44.04966 1254.036499 53.038834 62.178493 55.054207 240.466049 56.04937 70.693893 58.065083 292.75531 59.012817 265.101654 65.039207 114.089691 67.054375 609.781555 68.049522 304.939972 77.038071 901.452515 79.054161 1053.674072 80.04982 443.447571 82.064133 122.708832 84.081062 314.596771 87.043312 242.133575 91.054291 2342.784668 92.04953 171.556137 93.033592 127.736404 93.056831 461.749329 93.069901 1616.68811 94.067329 165.414673 95.084892 424.439117 103.058472 80.335083 105.069649 788.322266 106.065277 133.917252 107.072998 245.82724 107.085205 712.552246 108.080101 419.466888 109.10125 101.87162 110.096153 321.259277 112.111084 86.646294 115.055038 237.631363 117.057304 312.082428 117.069801 879.880188 119.085823 2172.059814 120.081085 166.710739 121.08577 136.171677 121.101051 726.590332 122.096489 2881.883057 122.105743 106.035225 124.111618 330.54834 127.05246 311.384766 128.057739 65.017441 128.062363 231.709625 129.06813 294.391968 130.065063 2691.153564 131.050156 86.371758 131.060196 158.121094 131.086197 76.139969 132.056564 122.615631 132.08046 603.313232 133.06395 172.243225 133.073593 83.934341 133.101517 68.413223 134.095917 71.678627 136.111694 126.487648 137.059921 258.059906 142.063431 110.340729 143.07251 535.408386 143.080978 81.936653 143.086411 152.119461 144.070602 164.742294 144.080475 8096.234863 144.094223 192.749481 145.070572 168.742844 146.072403 619.44696 148.111786 507.493683 149.095566 100.795296 151.063568 89.473633 154.064529 453.714691 157.083511 242.46994 158.08197 392.475769 158.095169 287.677948 159.091934 410.271454 160.111542 84.11573 162.090668 121.333839 167.0737 91.941231 168.080566 475.002869 170.057632 117.854156 170.095764 1342.697998 171.092331 130.267899 172.111725 62.550014 173.106094 184.343506 176.101456 117.071594 176.107376 184.199173 177.077194 67.531891 179.107803 88.130928 180.079849 336.085785 182.097443 317.238373 184.076721 176.987061 194.097458 269.379578 196.074921 243.612442 196.112442 179.123138 196.136734 69.233841 197.109482 74.228043 198.091583 1115.764282 199.123856 63.2188 206.097519 192.448807 207.102631 207.795273 208.07431 78.257553 208.114319 285.131256 208.132614 418.718048 209.109695 296.105621 211.082809 104.308273 219.103607 78.815308 220.075104 75.894798 220.112854 173.572266 222.123581 62.092606 223.120117 95.827446 226.085678 108.569016 234.092148 66.239937 234.128098 104.81778 236.103317 134.131775 236.143753 208.918396 237.105118 300.378815 240.101746 87.942757 242.102325 211.331177 250.158646 638.381958 251.116272 92.425873 262.160522 288.471436 264.138641 144.053772 266.119598 74.251709 269.128662 123.265327 278.153992 226.412949 279.185211 1305.991455 306.17041 66.040016 307.170868 101.034332 307.181458 1672.307983 339.181274 103.851685 339.207092 53032.722656 339.229218 534.30957 340.194763 121.884415 END IONS BEGIN IONS TITLE=CCMSLIB00016270019 PEPMASS=478.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VAPIPROST [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1 INCHI=InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34) INCHIAUX=GQGRDYWMOPRROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270019 SCANS=6174 30.571905 21.312662 39.02512 102.220039 41.038742 163.821594 69.069901 2068.523926 79.05423 120.407822 80.529305 26.499611 83.048019 56.693501 84.080574 580.672363 86.074516 75.15596 86.086571 52.133404 86.096581 29676.570312 86.107468 258.156464 86.844315 25.275204 86.937828 17.070475 86.971909 28.538553 87.016068 13.160257 87.093529 228.7733 91.055717 76.503639 93.071182 101.225891 96.080635 113.919525 109.086769 26.219931 110.093422 33.423092 115.051895 74.834534 117.136742 10.899403 124.112343 835.867004 136.11264 23.287315 139.133408 23.693958 141.070496 76.853455 149.097153 66.199974 150.127121 442.768799 152.062653 570.719299 162.126724 158.764053 163.136429 189.713531 165.068893 274.527161 167.085464 31536.888672 167.09903 329.152161 167.996979 25.292221 168.050201 19.860092 168.19632 10.508359 168.303696 48.982635 168.393509 30.265966 168.483917 22.346617 168.960419 27.921783 169.060471 26.390917 180.137619 842.311218 248.168243 29.278065 250.178894 58.340973 251.184586 34.749657 276.194855 410.265442 278.207489 92.957787 292.191772 328.462006 460.285522 1985.412109 461.270782 19.829578 477.901093 41.744225 478.17334 38.29287 478.244202 153.331024 478.295532 27970.927734 478.321075 252.329544 479.277802 186.504639 479.846405 28.827368 480.200897 78.685104 480.539856 22.599989 480.559875 15.042401 480.698242 13.79196 820.179565 36.032509 END IONS BEGIN IONS TITLE=CCMSLIB00016270020 PEPMASS=385.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163079 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2 INCHI=InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-13-10(24-14)6-5-9(21-4)12(13)18-15(22)23-8-7-11(19)20/h5-6H,7-8H2,1-4H3,(H,18,22)(H,19,20) INCHIAUX=KSULMHYHOXRVQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270020 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270020 SCANS=6175 43.018116 428.640015 44.997692 502.931885 45.033924 1287.872437 55.018017 661.806274 57.069702 186.574493 73.028542 16911.28125 73.037697 201.672821 120.982552 117.44101 148.9729 450.706085 152.016159 117.562973 165.010239 129.800308 179.026245 231.305573 181.042572 89.708557 207.023193 362.893036 207.058105 123.290733 207.977524 209.244812 208.077499 101.221184 221.074738 1678.96936 222.999237 402.049347 236.09816 3987.044189 247.053665 44.806965 248.061035 667.544189 249.015945 307.181763 249.106033 338.257568 263.085022 7156.187988 264.038208 1850.553223 264.926147 24.19595 265.034363 70.603569 279.043304 40.78566 279.062408 12963.677734 279.081024 77.150688 280.523071 16.632635 END IONS BEGIN IONS TITLE=CCMSLIB00016270021 PEPMASS=452.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LX7101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2 INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27) INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270021 SCANS=6176 39.687897 10.152494 40.531044 10.071335 67.054138 166.364853 69.070854 123.442253 72.044525 3885.008789 77.038681 91.210129 79.05468 251.769989 84.082085 224.051056 93.559952 18.008251 96.080757 3363.559814 106.063744 195.729614 124.076637 79.605141 132.054871 553.034912 148.075546 142.651138 149.082413 1413.631592 161.082336 3378.501709 162.078766 149.819977 163.099716 34.937149 173.082626 114.125618 181.097702 1299.376221 213.113678 747.005737 214.12706 55.499008 215.130157 1236.525635 227.128967 1014.649658 229.140884 161.095337 243.124176 6007.79541 244.155319 2136.595459 254.141693 582.929993 272.15097 6242.602051 423.21402 628.791992 435.213715 400.083954 452.240356 1016.15802 457.206604 10.071335 838.637329 10.152494 991.961792 10.152494 END IONS BEGIN IONS TITLE=CCMSLIB00016270022 PEPMASS=409.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162790 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1ccc(C=CCC(NC(=O)C2CCCCC2)C(=O)O)cc1)c1ncccn1 INCHI=InChI=1S/C23H28N4O3/c1-27(23-24-15-6-16-25-23)19-13-11-17(12-14-19)7-5-10-20(22(29)30)26-21(28)18-8-3-2-4-9-18/h5-7,11-16,18,20H,2-4,8-10H2,1H3,(H,26,28)(H,29,30) INCHIAUX=IMYNIDAYRIAIED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270022 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270022 SCANS=6177 81.070114 10.419224 83.085541 11.127061 123.041466 62.292137 125.02153 14.520721 139.037079 10.551896 177.086685 12.084038 177.089813 13.418324 181.085632 14.205601 193.08606 14.846087 197.079788 18.12888 209.075546 14.431207 221.112198 23.751595 237.104248 11.479859 237.110107 34.639801 251.122284 13.657417 277.141968 25.940006 279.115143 17.62607 289.136658 10.633461 291.15921 12.089786 293.101807 11.00279 295.15274 36.867325 335.184052 17.712915 348.188477 11.645212 349.161011 14.611403 349.197968 14.859729 350.169403 11.824546 350.203339 13.846874 351.179138 49.316757 408.243103 12.726821 409.190643 14.365919 409.215851 32.364155 409.223175 13.65298 END IONS BEGIN IONS TITLE=CCMSLIB00016270023 PEPMASS=432.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSc1nc(Oc2cccc(OS(=O)(=O)F)c2)cc(-n2ccc3ccccc32)n1 INCHI=InChI=1S/C19H14FN3O4S2/c1-28-19-21-17(23-10-9-13-5-2-3-8-16(13)23)12-18(22-19)26-14-6-4-7-15(11-14)27-29(20,24)25/h2-12H,1H3 INCHIAUX=JRGCRGOFQOCUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270023 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270023 SCANS=6178 53.038452 334.389862 63.022755 126.863129 64.030464 1113.890503 65.038765 2772.641602 66.009415 90.448097 68.015999 139.820404 74.006889 179.566177 75.022865 114.972221 77.038475 239.866898 79.05442 354.391449 80.049629 237.01564 81.034164 348.683319 91.054306 243.14502 92.025864 3238.588623 97.010643 896.375305 104.047852 79.758041 107.049156 1269.647705 108.044144 265.571442 110.005348 81.652756 110.036522 1206.433594 111.047882 97.533409 112.03389 692.076782 114.000214 87.037361 116.049492 263.797974 117.057472 3217.506836 120.044006 477.489746 122.00576 710.454834 125.005287 262.789795 126.995583 91.038902 128.049774 97.024254 129.057892 94.540771 130.067612 172.873734 132.043732 231.964981 132.064041 80.191681 133.040573 373.934814 133.057831 141.528534 136.022247 299.439362 139.020355 110.726807 140.050156 1799.722046 141.01091 117.475464 142.052383 112.632362 142.065475 578.95575 144.044083 700.113525 150.001587 573.755249 154.066101 178.295609 155.060333 350.401672 155.071457 120.045258 156.04361 109.065887 157.036255 93.837646 160.021622 586.596191 160.039673 138.025589 161.034576 672.197327 164.016953 245.934097 165.011993 436.029694 165.024521 1881.182861 166.055115 86.485588 167.06076 4150.694336 167.072571 206.621674 168.044937 689.950134 180.081924 79.474792 181.075821 80.926239 185.035141 113.509956 185.070648 361.105957 193.004578 274.606659 193.066345 159.990997 193.091064 134.074341 194.070084 525.369934 195.055237 538.860474 199.048904 146.845245 201.024811 151.939896 206.091843 85.316193 207.090195 343.833374 209.057999 549.240784 210.06604 1676.205444 215.024841 121.460609 215.047363 122.920784 216.048477 157.410141 217.052536 84.343719 219.092148 663.694763 222.07933 198.962311 223.082687 100.554131 224.079147 102.627296 225.089508 404.702148 226.039322 187.899155 227.027664 272.139343 232.028732 130.01535 232.080475 128.566833 233.039124 726.988953 235.086426 590.697266 240.061279 269.844238 241.045212 165.410385 241.065475 559.179688 242.039383 141.418991 242.051514 128.5186 243.049149 604.972473 246.102402 116.053841 247.084045 156.131424 247.984482 830.732361 248.09523 195.834396 255.047531 100.504913 256.054932 236.254761 257.060242 367.440643 273.091003 320.268555 274.098022 2310.75415 276.08725 296.429138 279.079712 88.858971 288.110718 299.037598 290.077271 139.438675 293.098785 227.435471 295.078979 646.969727 301.087128 357.78894 302.092773 9394.818359 302.11142 145.815155 306.069305 2359.056152 307.065918 163.29303 315.102051 94.145798 316.107422 1918.018066 320.085083 148.847672 321.093536 3028.628662 321.111389 164.660172 334.065125 6842.358887 335.078705 141.567459 348.0802 667.067383 349.088776 55148.453125 349.112793 454.259705 351.081329 783.151184 402.057281 102.118126 432.026337 164.730515 432.04837 40424.167969 432.073364 571.195496 END IONS BEGIN IONS TITLE=CCMSLIB00016270024 PEPMASS=398.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160911 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H24NO7P/c20-15-3-7-17(8-4-15)25-12-16(21)11-19-10-9-14-1-5-18(6-2-14)26-13-27(22,23)24/h1-8,16,19-21H,9-13H2,(H2,22,23,24) INCHIAUX=KIUBHBBIKJOLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270024 SCANS=6179 44.048706 48.161739 51.02232 75.22802 55.017303 333.74646 64.978462 136.693466 70.064751 171.910583 77.038521 834.56012 79.054131 511.05426 91.053696 745.762024 93.03299 114.999397 93.069206 1061.128052 93.07473 177.32193 94.990334 146.038651 95.049896 60.793774 103.053841 3894.74585 103.060745 87.040962 105.04203 73.630768 105.069534 6510.180664 105.081276 86.162247 107.048218 207.728638 111.045357 64.930389 115.052155 125.797653 120.056419 1128.307007 120.066742 37.95808 121.06456 10691.4375 121.076157 44.187149 121.085373 20.8675 122.055138 20.149124 123.045059 58.569252 131.060257 207.694336 132.079819 26.748352 133.064682 8533.907227 133.075226 88.789513 149.015823 168.526855 149.060822 287.936707 162.091248 65.787117 167.024734 190.110352 197.035721 1227.023193 201.031616 45.096615 215.021912 42.042374 215.046677 12455.320312 215.060226 54.654819 215.083252 29.645098 230.058441 60.206196 244.072235 672.656555 270.088806 297.698303 271.087158 54.65554 288.099548 495.216766 362.112976 56.293308 380.117767 25.489229 380.127472 227.239349 398.135773 1504.780518 399.149902 52.777645 END IONS BEGIN IONS TITLE=CCMSLIB00016270026 PEPMASS=419.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160892 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCN1C(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2C(C)(C)C1=O INCHI=InChI=1S/C25H30N4O2/c1-5-28(6-2)15-10-16-29-23(30)20-18(25(3,4)24(29)31)13-14-19-21(20)27-22(26-19)17-11-8-7-9-12-17/h7-9,11-14H,5-6,10,15-16H2,1-4H3,(H,26,27) INCHIAUX=YLBMXAVGXLBUCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270026 SCANS=6182 56.048851 51.491875 74.096603 65.224991 77.038712 38.445652 86.096725 214.646698 103.05481 111.539635 112.111183 152.816147 130.064728 491.164948 155.062073 33.029358 158.06131 153.894043 219.091217 69.951424 233.10788 175.925537 245.091965 54.961452 248.080582 26.578281 261.102753 4787.013184 261.118561 34.132923 263.080872 186.600479 275.105865 323.471161 275.11734 50.354332 288.11145 111.783669 289.087372 13.035372 289.097931 412.585602 289.117279 92.153641 290.093689 292.166412 290.105011 1221.025513 290.12854 7141.11084 291.139374 120.128609 292.129913 11.518664 292.146484 25.827011 302.168579 38.445652 303.091888 107.496086 303.101654 488.915741 303.136261 257.213379 304.039673 15.315864 308.25116 19.162724 318.113495 150.490723 318.123871 7058.945312 318.145691 59.72205 318.159332 543.00824 319.121765 22.961958 331.117279 112.521431 331.131836 14059.550781 331.149719 76.747353 331.163513 30.100477 331.183533 45.855503 331.746002 39.211369 332.119232 22.695168 332.567505 11.435127 333.132385 146.404205 333.150696 19.814981 333.977173 25.176706 346.141174 23.586126 346.154724 41003.863281 346.177185 348.687195 346.336761 19.901125 346.6203 16.336325 347.14679 170.153793 347.169586 181.250397 347.211609 23.383926 347.222046 16.254723 347.532349 30.758709 347.712006 16.343994 348.080078 15.911513 348.174957 106.956688 404.224182 545.790466 419.243774 7015.161133 419.265411 136.536087 421.630676 12.569921 END IONS BEGIN IONS TITLE=CCMSLIB00016270027 PEPMASS=494.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tiamulin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3 INCHIAUX=UURAUHCOJAIIRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270027 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270027 SCANS=6183 39.02277 167.467865 41.038605 251.47049 43.017838 980.590637 43.055069 346.787537 44.97961 477.268707 45.033936 437.611359 46.995056 219.277191 53.038696 146.339081 55.018375 349.561493 55.05434 1728.782227 57.033424 143.947189 57.069397 165.593155 63.042702 98.753754 67.054192 1042.361206 69.033386 224.206848 69.070175 1671.244019 71.049179 574.392883 72.081093 147.42215 73.010544 8453.740234 73.063606 87.005104 74.09626 6018.079102 75.005798 217.963486 77.039055 293.16687 79.054321 1809.845337 81.069695 7376.054199 81.08387 141.164368 83.049187 584.115417 83.085587 728.950867 85.064629 319.573792 91.020729 332.374359 91.053787 1200.76709 93.069687 2688.411133 95.049919 179.969254 95.085258 4550.148926 97.064835 1301.722534 97.101051 830.935364 99.044197 756.836487 99.081398 152.426117 100.111969 1837.043823 101.005676 1362.34729 103.055283 104.442627 105.06955 3757.412109 107.085419 4504.206543 107.095726 148.769531 109.064667 1557.791992 109.101135 3042.769043 111.080414 918.285645 117.069832 722.230225 119.016037 38967.945312 119.029648 386.097076 119.085533 4373.868164 121.012215 385.2323 121.064613 896.673157 121.10112 3570.979248 123.080643 933.800415 123.116669 843.956909 125.096268 505.69162 129.069168 271.601532 131.085632 1619.997314 133.063843 131.356766 133.101028 3867.343018 133.112793 133.594849 135.080231 1098.074463 135.116974 1407.783936 137.096039 711.088013 137.13176 309.070007 139.074997 194.812607 139.110291 140.438004 141.086014 120.614494 143.085022 1090.846069 145.101013 1710.683716 147.079559 503.799225 147.116577 2489.383545 149.096176 2297.798828 149.133316 683.991089 151.112091 222.654221 151.149414 105.113205 155.086243 171.236694 156.090927 140.202789 157.100937 886.555237 159.0811 109.948257 159.116974 2182.543701 161.095871 617.227966 161.132782 1544.337036 163.111801 6071.455566 163.148056 720.791504 165.128082 527.184082 169.100662 644.995178 171.116974 1270.12561 173.096558 154.542725 173.133163 1307.069824 175.112335 1454.540283 175.147964 1225.502441 177.089859 151.376434 177.127014 1616.147461 177.162827 269.550781 179.142975 320.376251 183.11615 420.042908 185.132416 704.786743 187.110748 144.730148 187.1483 781.504822 189.128006 800.11377 189.164261 381.110931 191.144485 630.05011 192.105438 42173.605469 192.116135 160.234146 192.123688 193.354248 193.123917 315.75238 193.158905 269.261719 194.101776 676.419983 197.131897 460.973297 199.149567 515.360046 201.127396 356.783386 201.163773 574.263428 203.142258 905.671326 203.180298 143.453262 205.123993 110.558678 205.159821 289.860504 207.175446 204.307312 211.149094 389.734344 213.164505 313.464325 215.142914 576.568665 215.179169 703.405273 217.158859 425.05954 217.195816 125.890938 219.174545 191.143845 221.152634 884.534973 223.169098 180.07959 225.164017 421.311523 227.180374 718.301331 229.15834 488.487701 229.195129 500.288055 231.17514 245.091843 233.153122 303.55957 235.169525 278.28775 239.179886 219.346985 241.194595 345.809906 243.17395 113.830132 243.215714 105.967575 245.190704 1257.644287 247.167984 159.684875 255.211914 91.820648 257.192291 277.824768 257.226776 955.452881 259.206329 133.926163 267.210724 1439.315552 275.236664 311.541687 285.221924 1820.990723 303.232452 850.66272 494.328064 161.987869 END IONS BEGIN IONS TITLE=CCMSLIB00016270028 PEPMASS=568.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sofosbuvir impurity K [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30) INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270028 SCANS=6184 71.013573 12.185153 83.012604 16.317661 83.047523 17.693542 111.043999 387.913147 112.038277 50.850636 113.035843 162.537659 133.021576 12.763721 133.027298 68.709038 135.016235 61.549137 145.997055 226.713379 154.083755 193.432404 162.055054 57.527363 173.03392 143.434204 174.976608 41.249805 188.045181 147.442322 196.997803 291.663727 200.046356 470.323639 216.037903 23.091883 216.041153 23.040379 222.031281 37.705372 245.053314 159.273727 256.037354 58.327106 263.064667 134.677963 268.032593 126.04425 281.032013 47.415871 307.034607 107.462021 310.080933 195.760468 310.088715 38.543217 325.01944 1443.983887 343.031708 51.733498 368.062103 1419.060791 369.061005 94.013779 378.065735 20.034946 378.070312 259.534515 378.078461 36.804382 396.056549 261.180908 418.078125 160.691437 418.131287 24.741707 419.061523 1378.850098 420.119476 400.691467 421.116669 38.281933 444.087677 33.819466 490.098969 5355.814453 490.118744 41.732716 490.124695 23.428373 490.132324 37.492405 490.209015 14.28332 492.096985 37.944088 532.099121 27.855402 532.12207 79.99472 532.126404 77.131966 532.145508 5944.870605 532.169434 81.212318 532.184082 11.149124 532.213379 14.161019 533.190186 14.137304 534.072937 11.255902 534.146118 64.181602 END IONS BEGIN IONS TITLE=CCMSLIB00016270029 PEPMASS=475.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Freselestat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30) INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270029 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270029 SCANS=6185 228.07692 78.743614 250.058929 152.263596 321.131714 523.84967 349.119263 44.925812 349.126953 34.750507 475.204834 832.76593 END IONS BEGIN IONS TITLE=CCMSLIB00016270030 PEPMASS=453.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Freselestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1 INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30) INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270030 SCANS=6186 55.05365 186.768539 112.076355 191.825851 131.061157 114.653931 140.06813 110.346069 145.075623 2854.35376 157.076843 1643.516479 170.072113 250.945801 188.082352 3195.952637 200.082336 15254.796875 228.07724 16095.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016270031 PEPMASS=603.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1355050-11-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270031 SCANS=6187 39.022694 96.813126 41.038319 374.635712 43.03027 53.297127 43.054382 923.563049 43.060741 38.259357 44.049652 4699.301758 45.033817 211.981659 45.044487 76.528625 55.017666 54.974895 57.06992 454.723938 67.017769 1080.747437 70.065369 136.70665 72.045212 63.604774 73.027596 183.186478 77.03965 138.276535 80.049095 75.884346 81.034035 34.515808 82.064575 43.047516 85.101219 609.38324 90.054489 725.241638 93.070358 55.838432 95.048592 362.97406 97.999748 90.359642 98.059792 710.020264 98.983398 53.151234 103.053993 207.308746 104.036949 65.092941 105.043495 61.547749 106.004539 436.069336 118.065178 33.631916 119.047623 53.945229 119.061569 31.515968 120.080635 348.051605 121.064629 1203.523682 124.015381 319.653534 130.040497 50.125462 131.048737 442.516296 131.059784 77.4002 133.040573 78.235542 134.043045 36.956104 135.066376 1195.840576 141.010727 68.0896 144.064148 59.085762 145.038162 39.229145 146.070633 75.476906 147.066193 3349.685059 147.073044 64.387184 147.080521 59.150761 148.015793 46.570694 148.061783 57.973747 152.011948 67.973778 156.055649 33.360157 158.033966 60.651501 159.066986 165.729172 160.05098 65.900291 160.059998 32.937321 161.046356 203.77652 161.053024 32.214294 161.082291 52.503956 165.01001 374.592194 172.061722 295.963135 173.077606 39.153477 173.082474 689.186462 174.03093 129.038239 174.038528 55.166588 174.078384 324.317291 174.091873 43.473072 174.148453 57.988159 175.014771 142.716583 175.061508 2174.410889 176.056931 39.687691 178.027435 183.337143 182.035782 562.614929 183.020233 1034.151733 186.076462 73.464478 187.049026 60.201271 187.062546 31.462301 196.037445 220.766281 199.017334 172.013153 200.019775 38.583534 200.035919 86.291672 200.047211 39138.75 200.057281 61.116615 200.063858 294.322998 201.033188 214.772095 201.077072 421.206299 202.055222 36.294018 202.072357 9487.69043 202.082031 44.487549 202.090546 67.212593 203.068787 59.488758 203.078674 79.796394 204.071579 39.592873 211.014191 184.956497 212.018982 45.384827 213.040314 66.227257 214.071609 103.901306 224.047073 34.173023 228.041626 334.989929 228.088455 147.485413 229.026276 2079.80127 229.055542 31.687956 229.071854 10638.850586 229.090363 61.66489 230.069336 121.652534 231.073044 121.482491 236.048904 65.909828 238.074341 63.82679 242.057632 50.48637 246.043442 97.780815 246.052567 5262.782227 246.068634 52.403526 247.051041 77.650513 247.066254 32.619125 247.083542 41.801178 254.057877 1996.242065 256.037659 31.228176 256.083405 661.901123 272.051453 32.596859 272.068176 14946.845703 272.083954 42.544155 272.088989 62.086163 274.093475 3211.400879 282.05307 39.016777 300.063324 1565.18457 318.073883 4945.375 318.094696 62.819595 319.086182 70.4011 330.147369 105.507515 331.152039 32.007839 384.157501 50.65889 402.160187 134.863586 402.169342 182.345184 403.170471 90.337914 430.091461 79.360947 END IONS BEGIN IONS TITLE=CCMSLIB00016270032 PEPMASS=346.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(F)c(COc2ccc(OS(=O)(=O)F)cc2)n1 INCHI=InChI=1S/C13H9F2NO6S/c14-10-5-6-11(13(17)18)16-12(10)7-21-8-1-3-9(4-2-8)22-23(15,19)20/h1-6H,7H2,(H,17,18) INCHIAUX=UCCHGNJPTVQSFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270032 SCANS=6188 52.030045 36.388786 57.013565 189.574127 62.015709 104.433678 63.023232 272.599915 80.947441 12.148156 81.013855 55.18996 82.021179 494.473572 83.028954 4149.654297 83.041992 36.375782 89.025436 259.339478 89.728195 23.876011 90.027901 12.497087 97.031456 46.043808 98.038254 86.166679 99.022781 133.160049 106.028915 127.64576 108.024887 67.060944 109.032143 6231.940918 109.041283 147.50798 109.049187 38.58036 110.051079 92.466942 110.704681 20.702541 111.033363 13.662195 120.292984 29.864864 127.042313 581.736328 128.049194 69.154724 133.102203 13.029122 135.045959 159.976913 137.027283 1798.376099 137.944199 11.056315 148.057587 86.36454 154.029846 1529.086304 155.037262 1169.392456 160.054489 111.242462 163.043488 454.878998 172.040787 86.692169 172.057144 56.402992 187.04454 79.399033 188.050598 111.800423 190.028641 60.821262 191.037872 3849.31958 191.043793 34.649979 192.033188 55.401684 205.053787 289.343658 217.053329 319.863068 233.04921 283.297302 244.038605 20.383972 245.047546 585.974121 273.755432 28.194994 273.99826 5152.274902 274.015259 21.904877 274.991821 88.714874 300.002228 39.848606 300.013611 2300.353027 301.017914 64.178841 301.030701 25.382479 302.007721 119.353157 328.008392 253.651047 END IONS BEGIN IONS TITLE=CCMSLIB00016270033 PEPMASS=472.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=JPH203 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cc(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1 INCHI=InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30) INCHIAUX=XNRZJPQTMQZBCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270033 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270033 SCANS=6190 66.045509 81.749321 92.049004 210.533203 93.05719 2063.201172 105.032936 57.879005 121.052666 370.838501 146.047577 119.594475 223.085709 1411.57605 224.09404 11643.404297 333.062592 107.449188 363.091217 344.523529 472.092316 120.39785 474.073181 159.422836 END IONS BEGIN IONS TITLE=CCMSLIB00016270034 PEPMASS=269.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RIPAZEPAM [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1nc(C)c2c1C(c1ccccc1)=NCC(=O)N2 INCHI=InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20) INCHIAUX=YFHYNLHGFKXAIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270034 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270034 SCANS=6191 41.02626 88.230232 42.034 2414.070557 44.049797 138.584442 51.022774 120.689064 53.038208 458.790863 54.03381 241.230652 55.029175 132.358444 56.03661 122.036804 56.048824 467.863556 63.023506 68.220161 65.037781 414.231079 66.033707 932.463196 67.028938 563.599243 68.012703 99.442352 68.049576 330.805847 69.044823 1418.781006 70.065254 1003.712708 71.060402 196.915985 77.038673 1193.136841 78.033714 289.691711 79.029602 249.939224 79.054268 492.374268 80.049957 1588.200684 81.044319 609.140259 82.065933 243.31221 83.060219 891.337036 89.038925 212.643463 90.051178 108.348518 91.028587 104.757797 91.054253 8437.461914 91.06443 132.071899 92.051888 103.048134 93.044495 814.2901 94.039948 319.125 95.052635 122.852081 95.061234 540.482971 96.056686 347.727814 103.053452 399.54776 104.049561 2109.865479 105.033722 793.046509 107.060402 755.904053 108.055748 1037.224854 110.071388 4847.737305 111.055511 134.954193 111.092934 175.142517 114.036057 85.617172 115.041229 92.905251 115.05439 1468.971313 116.049866 1877.947632 117.071815 119.015755 118.040535 114.651108 118.064766 3869.223389 118.072212 100.010658 120.056076 5094.256348 121.039894 353.594086 121.050972 3856.274658 121.076958 104.615181 122.07196 114.00119 123.078712 126.633179 124.087692 40.218208 127.054039 256.672882 128.049698 1098.264648 128.061279 727.163452 129.069916 796.590088 130.064774 508.052826 131.060211 381.306 132.07933 198.756882 133.051422 133.867737 133.088242 64.496094 135.055832 428.482422 135.066818 3128.716309 136.050278 53.720596 138.066208 85.354195 138.102493 2505.499268 140.047913 97.34967 141.057541 47.291649 141.069687 728.032654 142.064484 974.608398 143.061386 390.110016 144.044556 108.720413 144.05455 72.058884 144.08223 288.872009 145.051895 94.961632 145.075836 1910.085205 148.087082 585.886475 153.051971 184.618958 154.064255 168.13652 155.058975 1015.623291 156.081238 899.829163 156.088181 99.990822 157.075912 224.817566 157.088531 978.641602 158.08725 144.649292 160.060944 110.787918 163.062042 293.219452 163.098022 361.944885 166.066208 98.702927 167.060806 108.823112 167.073135 755.648438 168.066666 412.889374 169.076401 1088.38269 170.057327 59.501148 170.070984 401.969208 170.094193 40.627419 172.088486 489.621338 179.058563 91.293045 181.074524 128.008224 183.090637 235.258759 184.086563 560.553833 184.0979 175.266541 185.107178 157.22113 186.110123 78.618881 191.092957 150.744171 194.074661 77.61441 195.075699 188.459869 196.086548 1361.314453 197.074951 95.133453 197.104904 98.550514 198.081741 60.44006 200.078339 82.394409 210.101074 77.770752 211.099854 557.864075 212.083679 90.029205 213.114059 3668.610596 214.129593 103.827576 223.095703 118.95816 225.125854 115.272552 226.122681 67.083351 240.113205 119.191017 241.085251 36.198055 241.093521 121.237915 241.108505 41942.855469 241.120834 62.575813 241.127991 390.575134 241.144867 436.013245 242.102173 449.0271 253.11026 73.917053 269.139954 17664.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016270036 PEPMASS=315.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tolmetin glycinamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)O)n2C)cc1 INCHI=InChI=1S/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22) INCHIAUX=IYNXNYQOVKPFMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270036 SCANS=6193 39.023373 89.021317 65.038437 1912.934204 91.054237 19683.992188 91.066177 184.483795 92.049484 427.164398 109.064293 1481.75708 119.048874 18053.996094 119.060326 1377.856201 148.039001 93.029465 197.082458 72.512817 212.108322 2054.162109 END IONS BEGIN IONS TITLE=CCMSLIB00016270037 PEPMASS=546.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sofosbuvir impurity K [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30) INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270037 SCANS=6194 43.018501 473.828796 44.049759 453.518982 55.017673 418.98764 55.05455 152.601273 64.997475 46.676193 65.038971 129.511871 68.049721 35.235855 70.027626 121.980377 71.013397 607.752014 83.013115 89.140602 83.048897 451.989441 85.029099 92.870323 90.994972 47.706974 92.990837 50.682091 93.012779 51.728504 94.029129 148.665604 95.048943 208.202957 96.008301 82.335144 96.044479 221.213577 101.01545 73.261124 102.997337 32.923508 106.004967 107.019592 108.081367 57.818306 110.060417 111.184364 111.043953 3453.98877 111.054787 52.249626 113.034561 1440.018921 118.064125 44.758549 119.026855 87.427101 121.064476 343.371063 121.073929 40.972973 124.016045 261.990753 125.033714 29.58848 129.011169 88.897797 130.007034 302.686401 132.001755 87.714348 139.050919 42.587841 141.070145 112.233078 144.019745 48.697342 147.02179 78.718163 152.069672 91.849457 162.05397 188.5784 165.009109 137.427536 165.030029 116.670364 167.044952 2127.946045 167.050537 20.923117 168.04689 18.403589 173.01149 196.861221 175.006485 98.75119 180.06839 37.251366 182.038116 149.08667 183.020569 226.00177 184.999695 21.397213 198.037048 75.802589 200.04686 12594.9375 200.06221 146.058884 200.070267 41.175266 201.123428 15.586027 228.04364 80.096809 246.052017 2256.856934 246.059158 21.169178 246.072433 17.768894 247.144714 15.186432 248.501038 17.325384 259.047821 3818.938965 260.059143 13.891777 261.044983 1067.075684 267.040741 312.147675 288.098267 51.523075 303.015594 84.313805 346.054504 129.811462 346.061584 822.559814 348.056732 49.058556 348.063843 113.754753 348.071106 43.742004 392.064148 585.821899 394.059265 179.319412 434.109222 199.015503 END IONS BEGIN IONS TITLE=CCMSLIB00016270038 PEPMASS=446.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL390159 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c(Nc2c(F)cc(C#N)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1 INCHI=InChI=1S/C22H22FN5O3/c1-4-17-20(27-19-6-5-15(12-24)11-18(19)23)25-13-26-21(17)31-16-7-9-28(10-8-16)22(29)30-14(2)3/h1,5-6,11,13-14,16H,7-10H2,2-3H3,(H,25,26,27) INCHIAUX=LSAQYHDOWUSTHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270038 SCANS=6195 62.982365 97.0 95.08445 136.0 292.684418 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270039 PEPMASS=593.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sparsentan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1cc(COCC)c(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)cc1 INCHI=InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35) INCHIAUX=WRFHGDPIDHPWIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270039 SCANS=6198 43.018272 490.10672 43.028416 107.851105 54.034813 189.660156 55.017647 141.791458 67.05378 161.398544 68.049843 114.785019 69.034126 148.485519 70.065674 405.209991 79.054062 163.854996 81.034492 120.497162 83.060097 119.017647 84.080696 1260.029541 91.053818 360.935944 94.065178 147.270691 95.049042 553.502502 96.045006 635.258789 98.0597 1299.230469 107.04998 107.127167 110.060204 803.607849 111.055237 374.509338 112.075523 1227.331787 113.071457 152.975235 116.049774 207.945343 122.060715 122.159576 123.055351 804.255127 124.076859 197.486923 125.071045 2483.368652 133.075363 120.191124 137.006042 120.796448 149.072037 102.897682 152.062134 156.368484 152.999924 99.170334 153.068878 208.382904 155.07251 112.962288 161.040848 106.120316 165.06987 3318.991699 167.085938 540.753296 167.15448 243.148972 171.024765 116.592834 173.003204 124.598656 175.016876 708.689392 177.069885 216.327225 178.062225 119.923309 178.077408 2627.374756 179.07283 223.229599 179.085342 8499.095703 179.098633 158.013062 180.079742 317.115082 181.066696 116.320816 182.070694 147.079773 184.034698 132.929062 185.041763 477.397675 190.065948 836.178406 192.080521 1476.604126 193.088409 28250.076172 193.105637 264.356293 194.07251 764.537292 194.083893 217.931137 194.110306 134.184799 195.1492 2974.293945 196.075821 123.48642 197.042511 272.881805 200.052719 113.226898 204.081223 915.913757 211.043823 121.124466 212.053848 377.474854 213.037277 386.897003 218.083527 266.945465 218.096024 375.437836 219.036469 107.874695 219.104095 829.369446 220.075546 141.655472 223.045441 120.35453 229.031586 1164.097046 231.048111 245.058746 231.092163 337.370789 232.085709 121.115036 232.099457 220.504272 233.103867 108.361748 240.050064 102.746223 243.047211 668.006775 245.105988 555.00293 246.114731 2017.340332 248.13176 181.032318 256.042572 100.9403 257.051819 381.425293 258.040161 103.318451 258.05838 41342.847656 258.078156 360.511414 259.037781 193.454895 259.044586 254.136917 259.122772 459.23407 260.053619 2498.874268 260.107483 234.9207 261.11496 560.050415 262.122986 1534.449829 267.061371 292.485504 268.0448 117.43866 269.051361 140.862885 273.113556 110.260216 284.074768 114.994804 288.118683 132.567764 288.126495 295.499634 289.13266 2225.169678 311.085266 972.885742 323.087341 130.072189 325.10025 912.5802 326.085266 1389.758057 329.16449 630.337646 343.180267 132.085983 353.060028 175.532257 353.095673 69625.273438 353.118195 1226.799561 354.082062 127.268806 355.092834 3699.419434 355.114655 119.769333 356.09726 592.02417 371.105042 105.888 371.211182 403.123871 386.222931 376.648743 389.222473 548.234985 389.22757 126.749352 398.222198 425.380402 399.137482 677.975037 399.230774 1295.195801 407.178284 155.766693 423.173248 340.071167 436.171417 189.807434 450.184021 141.346313 453.182678 724.571167 464.167175 192.706589 481.25769 108.197891 504.222748 170.307327 505.226746 105.156906 519.2453 172.525146 520.227844 1899.503784 547.211914 147.36879 547.219788 145.497604 547.23822 35074.140625 547.266663 267.854523 548.268799 200.477203 593.257751 301.02594 593.280029 6550.666992 595.27594 163.941788 END IONS BEGIN IONS TITLE=CCMSLIB00016270040 PEPMASS=421.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ralimetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2 INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30) INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270040 SCANS=6199 39.022583 69.76181 43.055119 209.83313 71.085655 118.942924 147.066437 499.075287 172.061295 101.873802 174.077286 83.238869 241.086014 90.308708 268.098907 1246.880737 268.11499 41.030758 295.109955 334.673767 311.166412 213.568192 335.140839 71.386803 336.151794 130.601089 338.177673 638.961365 338.644867 14.035498 351.173676 3566.099609 363.170624 211.206085 365.178986 110.811691 366.192871 80.991837 405.219604 293.257965 406.226562 466.571289 421.021088 12.430365 421.151642 68.628525 421.251007 28282.462891 421.279633 105.268265 421.432037 36.461693 422.677521 19.888136 422.99411 24.379332 425.312408 11.226117 END IONS BEGIN IONS TITLE=CCMSLIB00016270041 PEPMASS=482.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Afacifenacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1 INCHI=InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34) INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270041 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270041 SCANS=6201 28.433254 35.539066 38.577854 57.954357 39.023563 24.576439 41.038109 121.040718 42.034401 72.344177 44.049488 462.044495 44.055954 70.076714 55.054382 758.678345 55.059227 11.050423 56.051151 59.796925 67.054558 53.233608 68.049507 119.348564 68.995644 101.116226 69.055618 22.658661 69.069809 453.866852 69.077545 17.018953 70.065559 162.597656 82.065125 443.235535 83.029037 172.408005 83.079727 31.548447 89.038681 51.859764 89.616707 28.05582 92.059624 15.876498 101.233437 14.117446 109.045074 1826.101196 109.054733 62.994934 115.052864 47.480186 117.06842 131.504181 120.560257 19.102842 123.062027 29.739702 127.038406 13.278572 132.044861 23.462061 135.060883 64.912949 144.088684 37.07143 147.055115 205.529678 149.662872 27.77532 155.086548 44.406143 165.068832 322.881134 172.114014 65.735962 174.955292 14.083489 175.023788 94.697533 175.03653 26672.439453 175.045959 82.930305 175.053116 76.720093 175.286835 10.356105 175.400452 10.752305 175.422501 22.262575 175.86232 32.077469 176.005722 11.690972 176.048706 16.894302 176.097961 13.058529 176.256897 14.195498 176.51384 12.332801 177.510483 15.924674 180.082001 128.618591 181.080322 14.419827 182.097153 829.819519 190.050964 130.678116 190.065414 28.119656 201.051575 119.514915 204.061188 177.579849 204.063705 389.426086 207.091476 52.489891 208.075348 958.425842 223.085342 30.030483 225.101913 728.690247 229.084015 218.201065 230.078308 46.917946 237.1035 24.853521 251.118835 14.965786 256.08728 38.424629 256.094971 375.226074 258.002991 24.210724 258.059631 26.373732 258.092438 129.690292 258.110046 37855.375 258.130005 211.768677 258.262909 20.454844 258.448822 15.327929 258.577759 31.432245 258.587646 52.587051 259.019135 17.59647 259.103271 98.551445 259.203644 17.155529 259.271973 17.693403 259.544189 16.241701 259.558441 31.594704 259.630219 10.677241 259.736542 19.015356 260.106232 52.958214 260.22876 15.039574 261.135651 12.703083 263.120209 72.404709 291.150269 596.682312 301.11673 286.581909 303.90683 14.017677 482.108093 31.624855 482.20459 7378.381348 482.268066 32.433651 483.188232 32.007675 483.858459 13.999802 484.92276 11.404533 END IONS BEGIN IONS TITLE=CCMSLIB00016270042 PEPMASS=424.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL390159 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c(Nc2c(F)cc(C#N)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1 INCHI=InChI=1S/C22H22FN5O3/c1-4-17-20(27-19-6-5-15(12-24)11-18(19)23)25-13-26-21(17)31-16-7-9-28(10-8-16)22(29)30-14(2)3/h1,5-6,11,13-14,16H,7-10H2,2-3H3,(H,25,26,27) INCHIAUX=LSAQYHDOWUSTHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270042 SCANS=6202 39.022755 332.186432 41.03899 1185.878418 42.034328 1166.732422 43.054371 2661.919922 54.033871 138.052353 55.05407 4917.294922 56.049583 10547.852539 56.057926 174.726929 57.046505 55.438744 57.070286 472.648712 65.038666 95.402733 67.0541 1526.862427 67.062981 25.243906 69.05751 192.282639 74.02356 1593.741943 82.065155 651.121521 84.047722 18.295109 84.080475 34286.324219 84.091087 321.789459 84.150963 39.443295 84.346886 29.523975 84.352654 18.295109 84.810539 18.326799 84.874603 15.057213 85.171928 29.943401 126.127289 799.627197 128.070526 16185.332031 129.31546 36.707481 134.033966 398.395416 146.039246 73.924477 147.0345 88.991173 147.042007 83.133209 171.034836 51.041229 173.05098 450.66275 183.036514 122.291611 185.049133 76.772011 200.061386 476.774078 212.062393 450.193512 228.056549 1474.992798 237.054657 245.670059 238.041901 534.255798 255.067627 25421.390625 256.056915 13.725782 256.078949 23.979897 256.684113 24.874659 364.119324 214.15033 426.319611 37.288277 END IONS BEGIN IONS TITLE=CCMSLIB00016270043 PEPMASS=314.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=71079-08-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1 INCHI=InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19) INCHIAUX=XTKGXPFBKPYFDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270043 SCANS=6203 43.029312 3485.498535 50.015266 423.737488 63.022919 1489.279907 63.590652 41.927509 65.038544 2957.324707 76.030762 6050.114258 78.034142 103.880005 79.054184 5085.387207 89.038635 3183.018555 89.053581 76.072495 90.000206 104.694992 90.033569 15865.935547 90.045357 124.114983 92.026123 175.462479 92.039505 104.287498 92.049278 11619.898438 92.060387 112.39624 93.033066 259.39624 93.066895 289.788269 94.064537 649.592896 95.047905 250.414978 104.025246 5461.109863 104.03669 239.317505 105.045853 110.406265 106.064583 405.375031 107.049446 1547.725952 108.044571 259.691223 117.034355 200.258728 117.044701 10676.333008 118.009964 48.616257 118.052559 28191.378906 118.064812 194.826248 119.036491 1040.063721 119.302078 72.832497 120.044258 43455.382812 128.062805 167.306244 134.070297 161.507523 135.042114 364.074371 135.048004 248.477875 135.05545 913.870239 135.07135 184.066238 135.079041 24671.904297 135.098679 81.772064 136.046814 323.397461 136.07254 190.192474 136.09433 53.664997 145.010025 95.167503 145.027878 145.867508 145.039963 86004.195312 145.052444 3909.136719 145.243576 59.425003 145.389359 185.67247 145.396942 160.271225 145.927704 31.862497 146.026367 32.532505 146.291 45.335003 146.319504 33.652504 146.572296 23.431248 151.050415 83.0 152.062149 91.778748 153.054153 60.042492 153.067551 200.040894 162.06665 6057.213867 162.082001 73.036247 163.050278 902.604919 167.070633 506.830872 180.075943 130.586258 181.06459 127.772499 182.074875 110.796249 182.097565 1080.52356 207.090546 131.970001 228.101135 408.223724 253.098328 106.97625 255.064224 114.616257 314.113464 25950.302734 315.391968 24.736254 315.95108 36.131256 END IONS BEGIN IONS TITLE=CCMSLIB00016270044 PEPMASS=387.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CLONITAZENE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2c1ccc([N+](=O)[O-])c2 INCHI=InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3 INCHIAUX=GPZLDQAEBHTMPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270044 SCANS=6204 42.03418 198.924881 44.049973 3813.778076 44.053192 109.761322 57.054348 39.983154 58.065067 921.339661 60.321709 56.836777 70.06543 412.380676 70.071869 135.255783 72.080971 8974.620117 74.096489 223.546814 86.096466 2685.531982 89.038925 423.856384 99.000244 186.171753 100.112175 16267.53125 100.123901 124.456657 100.765656 13.559834 100.8311 26.177645 103.054848 367.905975 116.050949 101.021469 116.061752 154.497818 118.050575 62.940399 125.015373 15119.111328 125.027756 132.878662 125.035004 80.826942 125.817085 46.383121 127.012138 1584.137085 130.052734 267.848358 132.069595 159.298111 132.089447 50.362843 136.086288 22.798523 139.030701 677.719055 141.023422 32.195538 143.060211 104.277275 151.033508 66.69223 159.091843 40.732506 165.08989 217.129074 202.153427 125.046417 253.055481 70.067917 264.078857 78.87722 267.070068 70.833626 268.076141 2568.347656 268.088623 53.985043 270.073547 486.203247 279.103149 67.843674 284.069733 233.665451 286.038666 61.556484 286.07019 103.179344 288.057343 116.30442 299.047485 67.583611 314.069519 1562.716309 315.080231 103.597122 316.06308 85.884125 341.166534 248.002625 359.126892 56.280903 367.249573 89.328247 387.141479 82.141533 387.158844 13600.703125 388.687927 11.001684 END IONS BEGIN IONS TITLE=CCMSLIB00016270045 PEPMASS=336.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SULOTROBAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1 INCHI=InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19) INCHIAUX=XTNWJMVJVSGKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270045 SCANS=6205 55.017647 37.98177 59.013561 236.432373 77.038872 3311.215332 77.05159 67.468872 79.054749 1186.497803 91.05426 1788.609009 91.06076 56.087772 93.069901 2086.111572 95.048851 307.475555 101.950279 1097.544189 101.963669 37.42609 103.054405 7153.582031 103.067589 43.572136 105.046806 66.623772 105.056107 19.855787 105.069992 6570.428711 105.083 39.057747 107.050369 55.751308 115.053787 82.87413 119.048866 147.800415 120.056633 623.480164 121.064789 12449.494141 121.079277 181.257706 123.083878 78.543152 131.048813 61.180454 131.06012 766.562012 131.066803 50.325947 132.079269 55.647701 132.093124 16.84688 133.064896 5002.128418 161.061661 147.304688 179.025391 28.083931 179.070206 7700.821777 179.083374 70.25415 179.966049 351.847382 197.974792 78.932442 END IONS BEGIN IONS TITLE=CCMSLIB00016270046 PEPMASS=352.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pipoxolan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H25NO3/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2 INCHIAUX=DXSUDONPFZKWOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270046 SCANS=6206 70.066711 291.647858 98.096741 13361.522461 142.122879 6175.813477 END IONS BEGIN IONS TITLE=CCMSLIB00016270048 PEPMASS=577.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bc-3205 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O INCHI=InChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3 INCHIAUX=AFYOQRIZFPJUAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270048 SCANS=6208 43.018345 277.417145 55.017811 305.557678 55.054623 2374.949463 57.033661 244.99617 57.058075 70.209526 57.070438 363.925659 59.050259 84.154831 67.054367 820.74469 69.034531 86.301941 69.069794 1045.995483 69.07476 95.487358 71.049377 425.002625 71.085999 104.655319 72.081078 14091.151367 72.08741 165.618118 73.064835 157.835785 77.03933 166.944077 79.054893 1161.946899 81.069946 6356.219238 83.049599 601.40094 83.085861 698.270264 84.081009 3377.068359 85.064545 189.512939 91.054298 496.082336 93.070107 2173.170166 95.049599 165.544662 95.085487 3370.21875 95.093742 104.429848 97.064743 605.582336 97.101242 841.073608 99.044327 781.69281 105.069626 2038.974854 105.078293 86.545204 107.085663 3340.663574 107.094017 75.587486 109.064842 1246.914307 109.101112 2376.655518 111.080757 580.627563 113.059601 221.620773 116.052727 161.842819 117.069405 326.619263 119.085487 3491.85376 121.064262 616.019958 121.101219 3027.003418 123.080208 860.114929 123.117073 925.996094 125.096268 641.085571 129.069977 222.777161 131.08548 1045.966431 133.10083 3062.439209 134.112534 73.476479 135.08078 719.976746 135.116806 1651.241333 137.096436 792.010925 137.13269 371.969574 139.074997 84.6987 139.112793 197.262955 141.091034 113.415497 142.075607 87.622803 143.086304 414.696808 145.10141 1387.392944 145.110153 96.787071 146.107315 172.998001 147.081314 246.867508 147.116684 2451.0 149.096054 1986.41626 149.131882 1141.075317 151.111298 265.751953 155.085098 369.313629 157.100342 955.524292 158.062805 305.873688 158.10878 125.0457 159.04657 145.921585 159.08046 278.76297 159.117279 1437.679932 161.09668 490.138123 161.132095 1590.87793 163.111786 5463.831543 163.148056 229.880478 165.127548 257.973694 169.100418 411.255402 171.117538 768.633789 173.096436 160.518723 173.132553 1138.927002 175.112427 977.93335 175.148682 1192.55542 176.062836 78.554535 176.074173 26563.849609 176.090179 203.102615 177.12709 1601.956665 177.164215 165.432831 178.070282 1157.295654 179.143005 187.202377 182.10907 91.326279 183.11618 454.24057 185.132278 799.491821 187.111359 185.496475 187.148575 734.362305 189.128754 438.414856 189.164169 324.703583 191.143723 310.053467 191.178406 73.125908 193.12384 171.231201 197.132584 459.297119 199.149185 382.450775 201.127716 189.081436 201.162979 564.372803 203.14267 954.7547 203.181091 116.578072 205.159561 341.135712 207.138412 94.515823 211.148056 608.016479 213.164627 315.876404 215.142975 552.127747 215.178101 444.599457 215.184479 77.854874 217.158966 354.783264 219.173477 84.388229 221.153839 815.671265 223.170975 72.767632 225.162796 175.170456 227.179367 901.460144 229.157684 366.874756 229.195129 670.892029 231.173615 172.939514 233.152206 380.016693 235.169586 234.238861 239.179153 183.754684 241.195801 240.609421 243.174469 163.041794 243.211349 114.582054 244.212738 110.247673 245.180206 86.678772 245.190308 1326.520752 247.168243 168.210419 247.206573 199.934784 257.189087 84.529297 257.226013 671.740601 259.205994 133.712769 267.211243 1562.720215 268.218079 77.103531 275.130341 104.558304 275.142029 25709.964844 275.156311 91.740646 276.16394 77.966415 277.138947 1331.611694 285.221191 2001.696167 303.23172 809.343872 559.354919 104.116585 577.366333 279.115723 END IONS BEGIN IONS TITLE=CCMSLIB00016270049 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-352 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1 INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29) INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270049 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270049 SCANS=6209 51.024448 87.362312 77.038963 626.794861 78.034065 244.724686 84.080673 85.006424 89.038589 140.65358 102.032028 17.136839 104.050041 83.698875 116.04937 986.504517 128.069962 202.395889 130.028595 2121.916016 130.04158 207.00769 142.052094 240.002213 144.043686 135.595703 165.070312 285.039307 192.081024 242.744202 218.082642 442.0802 219.091965 1325.654907 220.076889 129.8479 221.108185 69.083839 247.07016 33.405903 247.086365 18970.058594 247.102051 161.312363 248.583801 10.789804 249.084946 70.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016270050 PEPMASS=346.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(F)c(COc2ccc(OS(=O)(=O)F)cc2)n1 INCHI=InChI=1S/C13H9F2NO6S/c14-10-5-6-11(13(17)18)16-12(10)7-21-8-1-3-9(4-2-8)22-23(15,19)20/h1-6H,7H2,(H,17,18) INCHIAUX=UCCHGNJPTVQSFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270050 SCANS=6210 56.965088 15.646128 57.013935 150.768005 62.013977 38.881363 63.02375 118.483292 71.028618 118.441132 79.017723 100.710976 81.013939 129.982941 82.021904 489.479797 83.029121 4018.782471 83.038879 109.262184 83.682381 12.518462 89.025436 180.038239 89.030952 60.243622 91.096794 11.626177 95.083839 47.06794 99.023941 179.32045 106.02906 29.980639 108.024338 24.558146 108.045555 22.764368 109.021782 38.967434 109.032242 6089.033691 109.038658 94.416771 110.034241 44.169571 126.036453 78.775566 127.042953 830.534912 127.055267 39.731693 135.047562 135.610199 137.027451 1598.104248 138.023605 27.07688 151.043198 20.446213 154.030151 1198.732178 155.031616 49.213066 155.037888 1334.021606 155.046509 82.363953 156.035797 63.549721 159.04747 28.032747 163.042679 312.754669 163.056396 44.660069 170.039932 41.233986 172.039902 253.213531 172.056747 41.221394 177.055176 57.271671 187.041565 51.859612 188.050079 83.196983 190.028412 169.357376 191.038345 3662.154297 191.052048 25.793631 192.211914 19.208021 205.0522 206.196365 215.036713 21.01034 215.042557 43.255848 216.04332 79.434113 217.055084 167.260086 233.043472 70.890823 233.051102 51.922428 245.048035 263.816833 273.998199 4560.335449 274.014404 15.174574 275.006226 37.207489 275.993408 183.199646 300.000061 29.46974 300.013397 2099.22583 300.028107 47.795231 300.04245 34.680664 328.003082 25.473009 328.009949 221.101669 346.02005 57.924549 END IONS BEGIN IONS TITLE=CCMSLIB00016270051 PEPMASS=328.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tesofensine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCC1C(c2cc(Cl)c(Cl)cc2)CC2CCC1N2C INCHI=InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3 INCHIAUX=VCVWXKKWDOJNIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270051 SCANS=6211 39.023102 86.516266 41.039982 109.929253 42.034077 135.574829 44.04966 361.66745 55.043129 52.235378 55.05481 290.856232 56.049477 73.670517 57.033058 23.800566 57.057468 111.252762 59.049252 689.155457 65.038742 78.56562 67.041901 66.981216 67.054474 242.452332 68.049614 266.067535 69.069855 89.276466 70.065529 632.448853 77.038284 296.020172 79.054123 1177.265625 80.0495 155.59436 81.070084 529.918091 82.065224 651.435791 84.080498 179.761765 91.053642 60.061886 93.07061 54.979794 94.065056 343.764038 95.049484 73.580574 95.0718 433.316132 95.075577 29.465227 97.063866 325.85495 98.096367 170.46904 105.069862 131.342468 108.08004 169.29924 110.074593 20.58993 110.096512 1566.919434 110.106049 22.944899 115.054886 175.26355 122.096474 91.760765 122.999535 129.61998 125.016113 102.673721 125.095444 69.141457 128.058075 19.950611 129.070435 180.009979 136.016647 28.700186 137.013062 56.909496 146.976288 51.087002 149.014999 88.922058 150.023026 348.459869 152.020233 57.954315 152.062363 122.783348 155.083893 43.802891 156.138702 92.219261 158.975998 3051.297607 160.97345 395.02951 162.023544 345.430328 163.003769 29.553324 164.023499 105.434875 164.041779 90.969666 165.071304 82.061188 172.992218 259.052155 175.032059 95.25428 176.03772 110.313042 177.067581 40.300217 179.082733 231.335022 179.0896 32.144638 181.099838 295.873505 182.975876 322.666382 184.991791 338.573303 186.990036 105.742996 188.006149 32.809387 188.040039 92.021011 190.037842 21.001303 190.056305 110.209801 191.051254 49.762951 196.991943 339.965179 199.009445 113.008438 201.046478 93.933968 203.059464 38.831795 206.078613 25.793549 208.991516 323.474091 211.007309 121.015938 213.023529 40.633663 214.014969 45.960178 214.051804 29.785934 215.059448 31.12709 215.066574 33.731907 216.03421 30.347231 216.04895 104.925461 216.066956 282.32019 218.027145 31.920225 223.005356 212.319611 225.02356 264.005737 227.021332 53.928059 239.038147 88.083687 241.038467 44.056187 251.019226 40.90221 251.041306 149.532196 253.036072 34.030136 253.055634 31.621141 254.027344 47.129894 254.03421 71.413567 268.066742 99.406639 281.070953 98.199066 282.061615 282.584351 282.072906 15.756346 282.08194 860.622925 283.07547 18.363359 283.082458 53.887947 328.07428 25.643644 328.108307 95.795616 328.123138 10802.092773 328.149078 10.484231 329.116333 38.514965 329.148346 22.924587 329.299835 19.950068 330.109039 34.891315 330.147491 29.379446 END IONS BEGIN IONS TITLE=CCMSLIB00016270052 PEPMASS=312.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fomocaine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1 INCHI=InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2 INCHIAUX=CVHGCWVMTZWGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270052 SCANS=6212 42.034328 304.155853 44.049557 1269.278076 44.059227 14.987021 55.041935 99.550354 56.049633 1656.619141 56.060783 16.928486 57.057266 6373.259766 57.06715 23.319284 58.029339 174.414612 58.035427 27.870525 58.065102 589.772888 65.039078 40.583973 69.056953 117.450073 70.06514 840.007019 72.04483 97.435661 74.059486 117.373993 75.622398 13.410369 77.038208 1534.889771 78.046783 759.394165 78.055626 109.064919 82.064018 128.829117 84.081535 94.50322 85.053131 91.396591 86.052826 84.973656 86.059982 7298.991699 87.048531 47.451939 87.067665 12814.213867 87.080429 191.758255 87.843643 17.960512 88.037354 15.079426 88.074722 685.384277 91.054161 2791.39917 91.062515 81.464371 92.061089 145.239243 96.08049 262.644928 98.059227 257.048828 98.064171 29.769049 98.096947 294.093903 100.075615 2984.587402 100.086632 43.854378 100.892288 13.180002 102.091377 1310.844482 103.054153 1134.911255 103.077393 32.522045 103.744728 19.509539 104.001511 59.308071 104.04409 59.433685 104.062019 14931.413086 104.075279 110.56881 104.095039 10.612597 104.876419 13.353379 104.962418 11.628454 105.045982 84.207451 105.067162 1084.792725 107.048645 899.817261 112.076065 354.805328 115.054153 699.244446 115.099205 74.133545 116.076889 11.468835 117.069763 6250.158691 117.076782 110.732437 117.0821 55.017582 119.085701 102.756989 126.054634 62.746887 126.091286 1575.681274 126.097725 49.417858 128.062439 82.72316 129.069244 386.302673 131.058411 19.186737 131.085449 11801.381836 131.099243 35.321373 132.078369 13.930611 132.105484 55.744881 133.099884 409.402771 141.069687 66.717957 152.066254 34.320545 153.069656 46.154026 154.076996 40.007896 157.062759 14.214093 157.070724 30.056648 161.114792 42.606884 162.127441 3937.845459 162.144669 31.494835 174.128891 59.497028 178.075897 17.410379 179.083664 142.223434 181.068954 45.686939 182.072922 132.911255 188.143997 52.582191 190.124237 18.984375 197.092789 72.208763 197.097672 359.40863 204.13974 112.651222 218.144669 10.07209 218.153732 3566.167969 218.171204 11.518729 219.161545 11398.349609 219.174011 25.757942 220.157669 40.827076 220.173843 41.517906 220.572388 15.363915 312.186432 228.17601 312.196503 3559.485107 END IONS BEGIN IONS TITLE=CCMSLIB00016270053 PEPMASS=412.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FK-352 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1 INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29) INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270053 SCANS=6213 78.033585 49.867107 80.947922 36.07016 82.979317 20.551945 84.959969 45.932423 106.063705 27.567831 107.263878 12.710833 116.048119 41.649757 130.029602 114.075958 148.073303 75.831413 152.945312 34.330601 166.084213 479.326538 218.079849 24.739765 219.090271 145.698044 220.07663 10.977571 247.086777 1304.401245 247.09639 35.482204 248.09494 46.013809 256.897583 41.034855 269.070984 24.324594 287.07724 201.793945 412.164185 276.950348 END IONS BEGIN IONS TITLE=CCMSLIB00016270054 PEPMASS=273.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162267 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCN(c2ccccc2)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(9-8-15(19)17-13)12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H,17,19) INCHIAUX=RYJLVAQAWJNSLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270054 SCANS=6214 51.022289 218.156647 55.017754 1307.736206 65.039078 43.096821 77.038742 3276.856445 77.043915 56.075943 80.947495 19.544897 90.034119 182.683517 91.054245 1176.200806 92.050117 124.571251 93.056953 379.661163 95.048973 30.721479 99.000481 92.817001 104.04937 1256.646606 104.057022 89.506157 105.045509 137.051086 118.050339 89.930038 118.062378 74.410011 127.018188 192.916916 128.026474 531.236389 141.020721 21.434975 153.022217 327.189392 154.066162 48.224854 167.073517 101.512337 169.089081 24.944078 179.073273 219.919098 195.088333 43.297867 195.092102 730.940796 214.041946 1010.115112 218.058319 70.810493 219.09111 113.299194 230.060349 344.486206 231.068283 2632.794678 233.064423 255.881516 245.046692 20.880131 255.060303 39.638836 255.068985 191.025208 END IONS BEGIN IONS TITLE=CCMSLIB00016270055 PEPMASS=284.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=reparixin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1 INCHI=InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16) INCHIAUX=KQDRVXQXKZXMHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270055 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270055 SCANS=6215 41.039223 115.986397 43.054298 141.61319 57.070351 223.510498 77.039597 48.191383 79.053688 133.944946 91.054123 596.75238 103.054588 108.210258 105.070145 738.020813 117.070427 302.799469 119.085434 1448.953369 119.095146 82.987526 161.132401 3214.638672 END IONS BEGIN IONS TITLE=CCMSLIB00016270056 PEPMASS=386.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-070 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1 INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3 INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270056 SCANS=6216 44.049816 988.145386 45.057171 285.267914 46.065437 1188.945068 52.708736 21.155045 55.054783 93.433983 57.243805 92.145088 58.065308 9832.133789 71.073334 324.792938 82.063454 73.955345 91.054665 92.105827 96.080673 106.006424 100.11264 2374.724365 104.062798 401.287994 110.096413 102.351883 117.07032 601.711731 118.077408 540.701904 120.056892 261.55899 128.061676 493.451752 129.066101 117.34642 131.049118 387.916473 131.086761 216.20549 132.057907 505.094452 133.066833 140.164917 141.071304 825.012146 145.065979 1052.980103 146.073105 1310.345581 147.076096 171.329697 152.06192 6493.142578 152.073608 329.623199 159.081696 625.246765 165.070114 5356.833496 166.964737 40.989849 166.972382 35.826847 166.991882 115.739433 167.018112 164.901749 167.068863 493.709808 167.085754 264557.71875 167.1017 9047.643555 167.460663 576.250793 167.468033 725.332764 167.593018 15.048444 167.695236 10.015591 167.709229 16.531132 167.813721 33.212341 167.845901 54.332775 167.864517 32.113754 167.922699 50.30114 167.929428 32.363998 167.946625 36.435608 168.052246 27.639462 168.236084 30.454479 168.283936 49.53503 168.466812 54.599506 168.489502 22.809204 168.612747 20.972645 168.877853 10.974739 168.888062 44.30883 168.983047 24.195913 169.319611 13.671024 170.503357 18.913254 173.097855 679.489441 174.102859 208.852783 219.161423 7218.525879 219.175308 90.796257 386.248016 12685.973633 386.273743 175.368149 END IONS BEGIN IONS TITLE=CCMSLIB00016270057 PEPMASS=491.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Evatanepag [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270057 SCANS=6217 83.085281 83.0 97.067307 132.0 132.09613 80.0 147.122284 93.0 203.105362 100.0 433.157196 50.0 463.17038 11.0 490.334839 38.0 491.160858 665.705872 491.182739 118.390755 END IONS BEGIN IONS TITLE=CCMSLIB00016270058 PEPMASS=469.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Evatanepag [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1 INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29) INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270058 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270058 SCANS=6218 53.038391 463.835571 55.054691 785.140991 57.070107 2108.088867 68.049698 169.984512 77.039146 184.657593 78.033943 666.717163 79.041344 3312.901855 79.053902 651.437866 80.04911 3155.255371 81.070183 158.849411 91.0541 4921.727539 92.048508 34.522503 93.068993 307.334473 95.036263 826.994385 95.049271 88.563484 103.054855 253.976273 105.043198 245.091446 105.05928 91.994781 105.069839 8359.286133 105.080956 91.479759 106.064827 263.484985 107.049164 10831.672852 107.085426 928.741638 117.069855 2076.834229 117.079338 83.747177 118.063629 174.033371 119.049568 400.827759 119.063705 75.755791 119.085365 7214.672363 119.09436 42.749825 121.064697 607.596497 131.050797 60.62114 131.085434 230.223175 132.093231 8735.779297 133.05069 311.264801 137.060043 612.110291 141.995193 249.592224 144.010925 1454.304688 145.101181 253.333878 147.116608 35789.515625 147.219452 42.686333 147.713425 33.463772 147.926224 20.222563 148.127563 91.264435 158.029068 53.43597 162.127136 750.78595 165.054932 29457.810547 165.069412 145.946518 169.00769 376.209503 171.023849 159.020966 178.077988 121.532089 179.086609 212.633926 186.093445 95.943909 192.015625 39.25528 192.065826 1800.79248 195.080231 146.734756 196.087524 139.755936 197.0961 651.286438 207.082642 90.850471 209.095276 469.342499 224.106613 473.101868 226.159042 444.254272 244.094788 156.198669 252.15477 78.843491 266.155334 89.230476 267.160004 82.417549 270.113678 871.095947 275.047272 353.663544 277.062042 86.302795 280.160797 85.898834 280.169037 739.044678 289.064575 288.482941 303.116699 660.513489 303.145447 58.932102 321.054443 2162.769775 326.156342 54.52906 326.175354 18627.240234 328.196106 40.719955 335.061981 343.721191 335.069946 3606.300781 367.111511 1341.624512 411.176239 428.393066 413.116943 2201.705566 423.174133 3297.054688 469.179596 11933.504883 469.204254 230.778122 471.334839 39.612236 END IONS BEGIN IONS TITLE=CCMSLIB00016270059 PEPMASS=266.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R-(+)-Mono-desmethylsibutramine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(CC(C)C)C1(c2ccc(Cl)cc2)CCC1 INCHI=InChI=1S/C16H24ClN/c1-12(2)11-15(18-3)16(9-4-10-16)13-5-7-14(17)8-6-13/h5-8,12,15,18H,4,9-11H2,1-3H3 INCHIAUX=PLXKZKLXYHLWHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270059 SCANS=6220 39.022827 359.368835 41.038628 308.6185 43.056507 89.390732 53.03883 42.227222 55.054653 1568.180664 63.022827 177.73056 65.03833 68.781296 67.054001 368.259918 69.070076 408.743195 77.038635 942.332397 81.069885 362.304352 83.085243 174.45195 89.038124 2040.790894 99.000084 1246.539673 103.054268 2633.643311 103.064415 44.463882 109.100693 163.373123 115.05381 1272.695557 116.055504 54.971401 116.062378 1830.810913 125.006248 87.172333 125.015114 24127.513672 125.027763 120.399994 125.033936 26.354643 125.925018 24.933199 126.126923 10.976477 127.01255 1515.800293 128.061691 97.322868 129.070618 397.606171 139.03038 2854.025391 141.029572 69.204338 143.085892 54.187172 151.03157 686.333984 153.046768 426.325806 165.047134 369.295044 179.062012 380.579742 END IONS BEGIN IONS TITLE=CCMSLIB00016270060 PEPMASS=361.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RG 12915 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2c1OC1CCCCC21 INCHI=InChI=1S/C20H25ClN2O2/c21-13-9-15-14-3-1-2-4-18(14)25-19(15)16(10-13)20(24)22-17-11-23-7-5-12(17)6-8-23/h9-10,12,14,17-18H,1-8,11H2,(H,22,24) INCHIAUX=LDYMIBZOCSHLBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270060 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270060 SCANS=6222 39.023636 82.723145 41.038681 269.660339 42.034077 478.453888 44.049335 134.094971 53.03801 241.874466 53.041691 90.528831 54.03363 309.224548 54.036823 55.081665 55.054523 1401.142456 56.049465 1227.908081 65.03878 35.168465 66.045563 29.760468 67.041031 233.551804 67.054482 296.081512 68.049294 1243.531982 68.054718 55.015068 69.070457 75.689102 70.065132 75.20562 71.08638 21.559746 77.038506 483.594421 79.054367 1656.23584 79.05925 65.168457 80.049934 318.592499 81.069603 3828.475586 82.064934 5675.435547 82.072304 261.649872 82.531731 10.27562 83.086174 58.006954 84.080734 86.686295 91.053673 508.07132 93.05748 133.07811 93.069855 495.519318 95.072884 1111.471313 98.095833 255.509583 108.081375 380.352051 110.043686 16.215498 110.096222 11437.65918 110.107239 189.831467 110.937408 22.674734 110.999023 44.180004 124.076111 37.793602 125.107895 137.797852 127.122673 8251.140625 128.105743 517.473694 138.992966 324.104492 143.086136 69.215332 155.022095 53.193588 165.008392 108.832558 166.005066 135.311325 166.989166 2138.075439 168.987122 338.190399 181.004898 95.23172 184.015472 64.792999 184.999222 342.022614 221.073441 91.424706 234.068695 64.325218 235.052063 4504.568848 236.038971 10.144075 236.084183 142.767197 236.19043 29.92112 237.049286 313.457428 252.078339 265.013306 332.140747 85.029167 343.15567 43.099602 343.165649 71.701546 344.138947 49.581406 359.158447 79.012894 361.108612 41.788807 361.140717 38.16312 361.167999 28781.732422 361.191589 221.010193 361.319641 24.909723 361.40036 22.908529 361.567657 28.083294 361.918121 18.39967 362.12915 62.523365 362.152069 30.901989 362.299896 17.395376 362.3573 40.017551 362.578735 18.096476 362.710358 25.14049 363.14563 89.993088 END IONS BEGIN IONS TITLE=CCMSLIB00016270061 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1 INCHI=InChI=1S/C18H16N2O4/c19-9-13-2-1-3-14(8-13)12-23-16-6-4-15(5-7-16)20-10-17(11-21)24-18(20)22/h1-8,17,21H,10-12H2 INCHIAUX=PICCEPOEDPVTBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270061 SCANS=6223 66.046791 466.504395 67.041718 936.190674 78.033844 98.873436 80.050537 141.912552 89.038429 625.236206 92.048531 243.716583 93.057571 1465.860229 103.054573 88.563797 106.06588 308.612701 107.049393 85.764069 108.043869 149.881775 108.080475 59.922325 116.049492 5191.786133 116.057594 181.857056 116.063301 16.550913 118.06501 254.039566 120.043846 54.076248 121.031677 37.534294 121.052704 1759.501953 134.059753 518.722412 146.060455 531.967163 147.068542 136.1241 165.077942 138.300095 180.082642 48.896976 208.078476 49.115589 223.087463 79.504807 225.098907 74.610252 237.092514 90.681915 237.101974 2136.762939 237.128235 30.142868 251.117142 218.022385 263.117798 163.138824 325.116455 139.996597 END IONS BEGIN IONS TITLE=CCMSLIB00016270062 PEPMASS=477.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL10440535 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C25H27F3N2O4/c1-15(31)34-23-19(16-8-10-18(33-2)11-9-16)13-20-21(25(26,27)28)6-3-7-22(20)30(24(23)32)14-17-5-4-12-29-17/h3,6-11,17,19,23,29H,4-5,12-14H2,1-2H3 INCHIAUX=LMMFNPFUDYQJEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270062 SCANS=6224 42.034176 160.857346 43.018509 265.747498 55.054596 1508.313965 56.049473 5494.954102 58.064308 81.735443 65.038414 59.030106 67.054291 1194.507935 70.065018 367.972473 72.044228 269.452728 82.065308 590.593506 82.932793 19.65546 84.044319 23.619413 84.048363 52.726471 84.080544 45406.390625 84.092125 549.973999 84.21286 59.888638 84.346954 43.634388 84.35273 49.27639 84.397247 21.227312 84.640518 20.163464 84.991905 23.385923 85.078514 125.103523 85.328186 26.403614 85.664688 18.881882 91.054138 173.889954 109.063492 173.729279 112.079964 78.79026 112.111694 2057.996582 121.064896 4072.919434 126.091217 3524.017334 133.06572 259.144867 142.086914 89.418381 161.059326 71.937469 174.051559 160.950089 184.099487 108.956146 186.053497 128.900192 198.052887 56.971653 240.101868 67.32708 269.12619 55.163937 292.094543 523.61908 305.100647 115.176796 306.108032 338.734802 306.115845 55.280388 318.103729 54.962471 324.121368 80.78994 334.101471 201.154175 352.115601 2053.343018 372.156128 40.594635 375.167847 48.939098 389.183319 187.863342 406.162659 262.000885 417.177521 1196.446777 418.168762 96.201324 419.167633 108.861816 431.186279 85.960602 433.167847 49.471535 435.188324 12063.004883 435.216187 109.747864 435.570282 15.413383 436.953766 36.91283 459.192932 128.344772 460.173492 50.259739 477.199707 5269.765137 762.887146 29.901621 955.594299 26.893482 END IONS BEGIN IONS TITLE=CCMSLIB00016270063 PEPMASS=295.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL169458 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1 INCHI=InChI=1S/C18H18N2O2/c1-3-12-8-7-9-13(4-2)16(12)20-17(21)14-10-5-6-11-15(14)19-18(20)22/h5-11H,3-4H2,1-2H3,(H,19,22) INCHIAUX=HJBJGSGWHRZAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270063 SCANS=6225 64.018555 53.687508 65.039803 91.690491 77.038887 702.393494 79.05407 413.964478 90.033775 2519.721436 91.031281 11.741248 91.053886 459.986328 92.023804 21.573576 95.048653 67.892235 103.053406 385.253357 103.057373 67.728333 104.047646 46.170284 105.042572 57.532516 105.069679 1956.36145 105.088005 28.923792 115.052727 63.151142 116.049675 130.397293 116.062683 25.073025 117.069153 104.769028 118.028419 143.546921 120.044495 209.326569 128.050491 48.038925 128.062653 22.216896 130.064301 110.599976 132.043854 57.475586 133.1008 571.715454 142.052414 17.642981 143.078018 16.92565 144.080917 93.816116 145.038589 16.974771 146.023697 4185.312988 146.032639 57.233475 146.050583 38.472301 148.016785 20.972349 148.113297 24.286411 159.105103 34.316635 163.050262 387.098145 166.064743 92.132713 206.08522 22.028669 221.071884 305.76001 224.104675 40.151169 233.068344 33.115025 234.07933 102.445862 239.081589 1130.825195 239.088837 13.53921 247.08812 42.248001 248.095032 111.715668 249.103043 1001.259583 249.137405 44.028423 261.103851 27.50016 267.102325 21.048395 267.112305 2170.286865 267.125427 55.083427 267.131958 40.966309 268.108124 26.083925 277.124298 15.471776 277.132324 358.417633 295.137085 80.73159 295.143768 592.46051 296.15448 24.804773 END IONS BEGIN IONS TITLE=CCMSLIB00016270064 PEPMASS=624.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=triamcinolone benetonide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41) INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270064 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270064 SCANS=6226 41.03862 274.835876 55.018028 112.079712 69.033249 1296.70813 77.037834 1018.778381 79.055328 79.170044 81.069763 99.988815 83.048363 295.078186 95.049568 370.73877 97.027916 175.084396 104.049835 163.112167 105.007515 77.719116 105.033577 40838.558594 105.045563 750.403748 105.120193 26.025337 105.33049 70.663994 105.336922 67.465134 105.838142 28.01469 106.575249 13.569142 107.195526 20.870783 109.064407 692.140503 111.043983 700.762695 119.085014 134.749939 121.06488 1130.150513 123.044777 62.177979 127.038582 189.110413 129.069794 76.647064 133.064224 129.217438 134.059891 1745.665894 135.079514 290.783844 137.059052 418.73172 141.070953 68.952469 143.084976 87.288651 145.065292 76.265404 147.080826 298.101868 149.094864 75.134224 150.062515 55.039276 151.076019 185.041122 153.06752 97.167519 155.069397 284.293701 157.06636 253.946167 159.079727 405.564789 161.096451 306.494049 162.055389 159.371475 162.090897 530.416016 163.075577 118.384811 169.066345 98.509499 171.081192 461.602051 173.096939 414.589111 179.087006 175.463608 180.092117 53.614471 183.072708 51.71347 183.080597 508.933014 185.09671 380.255951 190.085968 10448.193359 190.106506 116.009659 195.102539 719.454468 195.109543 139.872437 197.098953 124.873009 208.094223 78.37175 209.096558 318.166138 209.134674 75.067261 211.112259 156.34549 213.090332 165.475449 219.079468 92.783051 221.097458 279.060181 224.117783 123.277931 225.09227 352.015259 225.129639 81.616013 226.091125 69.381943 227.147141 44.835594 229.104584 69.645309 235.111984 309.40741 237.12767 108.225136 241.125854 37.452297 245.088364 39.442497 247.117294 89.540321 247.146683 91.775307 249.126373 90.50164 251.141739 91.322021 253.103058 57.873291 253.121475 113.130493 255.117874 462.061218 261.127594 316.046509 263.105042 52.803005 263.145844 72.719742 265.120239 206.004974 265.154755 72.044937 269.13504 79.70591 275.14267 296.713776 277.121277 705.914795 277.129517 36.534508 279.138336 322.234192 288.10498 60.411404 293.152039 234.550476 295.131439 39.887131 296.150482 50.731377 297.126831 145.149078 297.151245 206.334167 299.141632 264.734314 303.139526 554.661072 309.169037 38.976486 317.153351 213.99791 321.147888 977.206848 321.240936 50.610771 339.159515 94.900085 341.155609 128.923203 361.180481 45.433205 397.199524 65.226585 END IONS BEGIN IONS TITLE=CCMSLIB00016270065 PEPMASS=606.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=triamcinolone benetonide [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41) INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270065 SCANS=6227 77.038918 167.654877 105.033478 2175.297363 190.087631 163.21991 195.097687 84.460007 275.141968 82.095009 END IONS BEGIN IONS TITLE=CCMSLIB00016270066 PEPMASS=589.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cilengitide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30) INCHIAUX=AMLYAMJWYAIXIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270066 SCANS=6228 38.735958 24.600016 55.054535 229.051483 60.05587 150.314987 68.049103 37.848957 70.065216 1718.754395 70.071213 54.237122 71.048538 92.095619 72.043327 47.217491 82.065453 48.684788 84.080986 76.387642 86.096619 9458.943359 86.108452 49.291294 87.04155 43.557102 87.078926 43.400177 87.093086 48.061832 88.041344 42.570122 88.076378 167.636398 95.06002 54.968803 97.074181 44.085606 98.059235 32.238102 101.071831 36.696236 103.054802 63.303783 109.077446 22.42219 112.087173 766.286438 113.070496 106.835915 114.091599 701.446777 115.086586 234.795227 115.124046 35.66312 120.080872 2765.743164 121.089714 34.961838 124.086967 35.074097 125.06913 169.272614 127.04982 183.529739 128.08667 44.902412 130.097733 136.242508 131.117691 45.288628 132.083008 32.828865 139.084732 63.214993 142.086563 317.029877 145.060654 77.035713 146.095856 58.791565 154.097778 94.504913 155.080948 49.766541 155.091782 28.034348 156.079117 63.83231 157.108383 76.114998 167.09433 60.957783 169.108322 205.466248 173.056046 46.433987 175.089432 22.40679 185.100586 61.446461 189.10228 22.486448 197.102554 215.048965 198.122665 89.419998 200.071533 22.75205 200.100861 34.23798 208.141693 35.907227 215.136261 29.437807 228.170029 105.126938 233.165894 29.95188 235.107712 50.286724 239.150574 190.496933 244.135086 91.040077 253.166916 273.866547 257.174072 102.028046 261.159515 390.980438 270.109314 116.290741 310.182312 51.485088 310.189117 24.847351 311.150238 33.060829 312.130188 671.45575 313.118591 39.821869 313.15387 35.862011 329.156769 281.522064 339.139679 22.449577 339.142578 65.395836 357.152374 158.000641 359.161896 62.178707 370.256561 33.840572 376.184967 137.219498 389.181396 37.951866 389.265198 73.202377 390.188263 31.466465 400.221344 44.425735 401.223114 29.515438 415.198639 33.771233 417.174683 27.660431 417.252777 27.360323 417.260956 33.873276 425.214691 673.235474 431.204926 314.845673 432.204834 32.282711 433.195038 82.313698 433.208954 407.764801 434.28299 22.036983 441.184509 53.811646 442.240967 157.335678 444.196198 38.478001 446.281647 35.69508 448.227448 32.200245 455.202393 26.728102 459.197815 930.652588 460.22995 65.833992 461.20343 37.93235 475.283325 34.307819 476.227203 205.905441 477.218781 40.448936 500.298615 54.164383 502.28302 50.827446 504.2052 63.153473 504.219421 683.124512 504.224487 87.963493 517.313965 33.089024 519.290283 52.664562 530.246277 66.618767 530.259583 180.692215 544.266602 46.452847 544.287109 182.325012 544.297302 31.508038 554.272705 32.930099 555.279358 27.817255 561.311157 218.421265 561.322754 28.855324 571.296082 63.699883 572.265259 35.77211 572.282227 788.491943 589.309143 10346.341797 589.340881 67.623611 592.3125 56.54118 END IONS BEGIN IONS TITLE=CCMSLIB00016270067 PEPMASS=355.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=135017-30-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1 INCHI=InChI=1S/C19H26N6O/c20-12-16(13-21)19-23-7-11-25(19)10-6-22-14-17-4-5-18(26-17)15-24-8-2-1-3-9-24/h4-5,22-23H,1-3,6-11,14-15H2 INCHIAUX=OKPXRTAMAGECKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270067 SCANS=6229 21.668476 55.673733 28.950417 61.557583 42.034416 403.348755 43.017975 85.750565 44.049732 208.038422 52.018826 332.177063 54.034355 266.581299 55.054398 200.748642 56.050385 207.27533 65.0383 86.156265 66.033661 612.745483 67.02903 244.962387 67.053322 63.661808 68.049309 698.013 68.056076 42.611683 69.044968 845.786621 70.065674 383.121704 77.037979 72.987785 78.033989 410.007996 79.029396 138.92186 79.05291 147.381729 80.04995 371.459015 81.044785 1310.620361 81.070251 71.303543 82.065552 127.714005 83.049873 562.975464 84.08033 133.283188 86.095886 484.103729 90.033264 102.322182 91.029442 465.354431 91.053993 49.345589 92.048309 69.735664 93.044624 3374.515137 93.055588 100.880196 94.040955 231.673767 94.065758 70.231468 95.060165 1659.766113 95.08651 50.791473 96.080711 886.570984 98.096397 487.207123 103.029327 525.254578 103.94561 12.836682 105.044174 320.448822 106.039757 163.556885 107.060204 1491.552002 108.055435 794.910522 109.051788 176.802521 109.055954 84.695885 110.060036 5558.891113 110.071289 1136.319458 111.054092 237.473221 111.079292 58.574528 117.044922 1085.359985 117.060524 31.182064 118.040016 1585.025269 119.063416 138.533768 120.055534 4793.82373 120.064423 101.860542 132.056885 479.371918 133.056351 78.958275 134.058777 126.40033 134.071121 17846.396484 134.085526 118.791977 134.095093 44.480236 135.065857 934.447998 135.104889 67.631958 135.433395 24.047482 136.051163 222.90126 136.087601 86.816185 144.056168 996.483704 148.112289 83.989502 150.128342 1741.30957 151.19072 19.091986 159.067627 199.30069 161.070587 102.341385 161.08223 29208.998047 161.091339 62.145557 161.099289 157.321396 161.109009 16.896269 162.094711 72.917366 162.103073 639.992004 162.185318 10.589874 162.737946 28.098776 178.122681 1384.350708 188.093857 70.140594 190.095932 52.674652 199.100876 99.75811 204.111374 193.8237 206.121307 58.400398 227.119125 75.800026 228.125366 222.277832 242.141525 117.628815 243.142181 24.153202 252.121719 89.424911 270.134949 17363.230469 270.15799 80.546394 END IONS BEGIN IONS TITLE=CCMSLIB00016270068 PEPMASS=498.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=138107-58-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36) INCHIAUX=XPXOBWWMCFKOKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270068 SCANS=6230 55.018265 819.580688 108.04406 400.063904 119.060143 5949.842285 120.081062 6640.381348 130.029037 1915.686646 147.055206 62690.3125 148.069992 63.173012 164.081924 4653.202148 165.065247 2100.380859 176.082138 7046.194336 201.066177 3332.318115 218.092896 19836.140625 235.119339 1880.334839 261.13501 7707.081543 333.119446 24935.148438 351.128784 3358.243164 498.19812 5577.438965 END IONS BEGIN IONS TITLE=CCMSLIB00016270069 PEPMASS=520.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=138107-58-1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36) INCHIAUX=XPXOBWWMCFKOKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270069 SCANS=6231 257.099854 87.328285 355.102692 57.0 373.112457 607.856506 521.188843 113.388847 END IONS BEGIN IONS TITLE=CCMSLIB00016270070 PEPMASS=327.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Peficitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) INCHIAUX=DREIJXJRTLTGJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270070 SCANS=6232 39.023529 126.726151 41.03896 44.986526 41.041931 137.178436 43.018047 259.95993 48.048 36.414749 51.023567 138.779678 53.039467 152.806885 55.019371 266.321655 55.033794 36.257 55.054192 434.818634 59.049931 158.587265 65.039192 172.675827 67.054413 2182.463867 67.058327 67.709206 69.034561 128.327179 71.04882 168.246063 77.038643 929.343567 79.054428 3952.567383 81.033348 75.70311 81.070099 4580.336914 81.079613 22.417759 83.049141 690.757019 90.033539 99.440964 91.054276 7019.013672 91.067383 154.603821 91.583801 12.655397 93.069817 4632.447266 93.081528 87.397232 95.049103 2876.965088 95.085114 346.600342 97.064369 151.826599 105.044106 230.695099 105.069641 3308.981445 105.08149 49.881279 107.085754 3371.608154 107.092705 114.610657 109.064606 872.907654 109.101311 1245.391602 115.053513 112.40799 117.044678 2334.052979 117.055679 123.635567 118.033005 45.638622 118.0401 109.242279 119.043907 105.315369 119.082275 14.742688 121.102898 77.177353 123.116798 215.097641 131.085938 122.00489 132.056046 672.289612 133.077225 30.697905 133.101227 1793.476685 134.071228 360.691589 135.053787 145.27916 151.11235 779.806335 159.066483 730.915161 160.050644 11308.791992 161.340378 13.391136 177.077103 7743.738281 177.089249 191.901428 309.172363 178.088486 310.143738 92.389374 310.155029 4205.457031 310.166473 60.087563 310.176117 149.758865 311.170105 27.974619 326.746796 31.763018 326.977173 29.03628 327.133026 60.382595 327.158356 103.905289 327.182129 74063.445312 327.203522 1539.870361 327.397797 21.104355 327.519287 28.44915 327.582367 21.364437 327.717224 113.363892 327.813385 27.120016 328.17099 167.613129 328.203156 19.782734 328.212036 86.790115 328.232483 32.577049 328.322571 17.503681 328.333435 23.025856 328.410492 14.864251 328.432251 11.825411 328.446136 15.957534 328.477905 17.430746 328.772919 20.312305 328.866913 16.899729 328.881683 18.944967 329.111908 14.609924 329.196777 15.869973 329.240112 18.801178 329.27594 15.907453 329.516541 22.074957 329.893066 39.674633 329.937653 24.697897 330.355347 12.071531 END IONS BEGIN IONS TITLE=CCMSLIB00016270071 PEPMASS=382.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163340 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1 INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19) INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270071 SCANS=6233 303.099701 331.705933 382.086945 161.769272 428.597839 13.583707 END IONS BEGIN IONS TITLE=CCMSLIB00016270072 PEPMASS=337.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG 556 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(=Cc1cc(O)c(O)cc1)C(=O)NCCCCc1ccccc1 INCHI=InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25) INCHIAUX=GWCNJMUSWLTSCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270072 SCANS=6234 39.022484 64.323448 51.023647 86.07946 55.054489 254.614822 65.038834 790.611389 74.711975 37.812309 77.03894 1247.766724 78.033508 311.928131 79.05555 229.017059 89.039024 705.270874 91.038193 47.969303 91.054153 32927.261719 91.065323 229.260208 91.331741 60.184483 91.337471 17.087715 91.663132 37.0313 91.689316 14.007149 91.861809 13.548818 92.216171 26.757957 92.586937 15.175086 93.032791 119.66613 104.049477 4234.370117 105.033569 795.083496 105.039093 134.705475 105.069565 577.368896 106.064758 362.346191 106.078629 63.40612 111.042755 123.408722 114.033882 4751.626953 114.641907 23.14749 116.048645 635.048767 116.107224 18.961491 117.033638 361.20163 131.085602 277.374054 132.044418 4190.54541 133.028381 2192.155518 133.101639 760.488953 134.059021 381.602386 135.043365 261.117371 138.055511 178.980804 142.028976 4037.393799 144.043762 96.203453 145.029434 64.646622 150.127869 787.542603 159.031296 39.046841 160.039398 5976.660156 161.022598 987.213318 161.028107 99.290611 162.053696 1054.291504 163.038437 226.281754 170.013718 65.639923 170.023453 3682.265625 170.038849 59.348949 174.172028 18.551252 177.065964 236.455627 188.034561 10780.463867 188.934204 10.648206 205.062408 57.496861 309.158936 471.118927 309.165771 34.630966 END IONS BEGIN IONS TITLE=CCMSLIB00016270073 PEPMASS=545.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-664511 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1 INCHI=InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36) INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270073 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270073 SCANS=6235 86.096321 223.670792 121.052635 41.716351 136.075317 625.342468 136.079819 32.148899 149.047882 61.715382 164.029984 35.158199 164.070557 235.935989 164.07576 27.375736 249.159836 17.61204 271.140381 82.021202 297.123291 107.713684 297.128693 39.696754 319.103516 36.804295 336.132355 53.506546 362.144653 152.722061 362.149811 56.404442 404.165771 12.911013 404.194824 8106.49707 404.218903 133.289795 404.887421 27.706453 412.171265 28.477119 412.183014 160.702103 412.190979 27.324915 438.16272 423.350647 438.16748 306.146729 438.197479 28.402645 438.210632 14.357986 439.171021 37.157955 445.222321 88.437004 460.153625 24.461683 545.001892 14.986376 545.237244 4021.216309 545.262207 48.509319 546.220398 35.678291 547.265076 11.255265 547.387756 12.014454 END IONS BEGIN IONS TITLE=CCMSLIB00016270074 PEPMASS=587.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quiflapon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(OCc1nc3ccccc3cc1)cc2 INCHI=InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39) INCHIAUX=NZOONKHCNQFYCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270074 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270074 SCANS=6236 57.069954 480.455841 77.038399 114.100555 89.039116 458.93515 98.998985 312.584503 115.054131 1027.360962 124.990898 123.715912 125.003433 124.482735 125.015724 92665.210938 125.028793 1877.362183 125.339516 165.167999 125.346474 167.588409 127.012024 16787.775391 127.024971 433.973633 128.049149 523.382507 129.056564 232.521667 130.065399 459.353943 131.070221 161.974594 140.049515 137.658905 142.065018 5020.808594 143.073196 111190.65625 143.087448 2031.80127 143.426743 115.803589 144.066635 137.163803 146.05632 130.871384 159.068039 142.04213 160.07692 295.641785 172.020035 170.596817 174.03746 3086.224609 176.016251 139.812363 176.031448 130.755493 178.031921 763.60083 184.074905 730.084473 185.083389 1139.182739 190.030746 191.732056 190.068054 227.687866 202.086533 288.671875 217.055099 728.412659 218.063416 1449.679443 220.079773 259.738037 234.091949 351.549896 246.059158 2217.834229 248.074493 393.819916 249.077972 134.828888 254.037033 421.960602 263.062042 431.186554 264.069305 4394.779297 266.064026 224.766708 267.071564 1250.237183 268.052704 481.973602 269.061401 134.529282 284.084198 133.645096 285.105164 511.665924 286.108429 233.783768 287.017517 508.931305 287.117218 201.598694 288.022034 197.53299 300.023743 1715.804565 301.082642 109.648491 302.023865 284.344574 302.040192 16707.605469 302.138245 121.76355 304.036926 4196.937988 309.086609 294.707336 309.093872 126.689842 310.101898 145.420227 311.106049 154.778763 312.114899 115.204681 317.073456 228.994537 318.035797 139.596405 318.08313 791.660339 319.090088 5553.634766 320.110107 125.227119 321.084198 128.599686 324.081635 110.309479 326.097931 191.913834 328.15271 137.911697 329.164917 1070.97998 336.078979 275.974335 337.087097 1113.646118 338.074829 132.563309 339.083008 189.425735 342.072205 2242.289307 344.058685 259.65448 344.067963 207.85614 344.087158 417.755432 347.120331 146.936996 354.089874 159.736862 355.098511 871.817932 357.095764 182.286713 358.102051 137.504883 360.083282 196.283752 361.137939 152.982315 362.146118 1007.412537 370.066467 2532.078369 371.074677 5603.102051 372.063019 747.075745 372.153198 139.917236 373.093079 113.787445 373.154968 1188.775024 388.062683 178.558899 388.076874 24956.224609 392.071472 131.663712 395.130249 136.511826 397.10791 254.581528 405.126862 3572.660645 405.145233 264.890564 406.134552 5974.631836 410.120392 212.064545 411.126434 4693.9375 413.12558 1225.713989 430.090485 551.57019 439.157135 1591.973755 443.097992 42242.527344 443.121918 430.309631 444.139618 2409.306885 446.136963 1149.383179 453.173248 2952.234131 455.170441 610.650085 469.162506 422.334442 471.163208 138.22142 480.16098 297.695709 481.165924 188.850403 486.152313 271.962433 488.150787 243.937195 497.163147 4346.101074 498.16925 8910.731445 499.161713 587.415466 513.139221 2234.75293 513.204712 113.378693 529.132812 109.528633 530.143616 8131.606934 531.150452 35749.226562 531.173462 484.928741 587.192139 335.823578 587.213318 12251.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016270075 PEPMASS=327.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clozapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1 INCHI=InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 INCHIAUX=QZUDBNBUXVUHMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270075 SCANS=6237 42.034142 440.825806 56.049229 257.21521 58.065006 755.853638 70.065834 110.717102 84.080643 1295.011475 90.034233 208.282898 191.064346 99.123428 192.069168 3273.224365 226.031937 86.551064 227.037308 1741.059082 253.054337 225.953598 270.079132 10508.15332 270.095367 52.957397 272.089142 95.040413 296.094971 2118.591309 327.137451 1012.292236 END IONS BEGIN IONS TITLE=CCMSLIB00016270076 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sotrastaurin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33) INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270076 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270076 SCANS=6238 42.034294 754.972717 56.049507 164.527313 58.065079 2564.619141 69.056717 150.914413 70.064445 151.472488 72.081467 153.308975 77.037788 84.343239 78.032135 60.241352 80.048813 105.586037 82.065384 248.906296 83.060074 99.422234 84.080696 3306.939209 85.076012 124.578026 91.054802 89.933411 104.050194 58.153187 106.064667 52.163532 115.054436 343.968781 116.048973 147.077881 117.057198 56.981331 118.065384 798.249817 119.06031 185.323898 120.08287 166.153442 123.736092 18.226427 130.04715 67.717262 132.079819 72.224808 140.049515 84.012802 142.064835 204.317001 143.060074 545.773193 144.043564 128.479904 145.076813 454.774353 146.074142 32.253048 158.070953 564.361206 160.08754 128.859009 167.060791 190.775528 170.070526 109.923607 188.082291 81.019424 195.054688 103.223297 197.06958 87.545204 212.08165 60.698521 223.04837 240.199219 237.07959 109.147842 242.082489 50.010853 265.07132 451.920624 270.105682 61.810276 279.083252 29.6371 286.095764 24.323006 309.110413 135.881989 311.129761 1227.100342 312.137421 101.242775 313.303131 15.049136 314.09256 130.257523 322.125122 126.951263 326.136322 65.017227 337.106171 171.223862 337.144104 122.750092 338.09436 49.038986 338.113312 50.03754 339.087158 269.402161 339.114502 234.9384 339.125305 497.525177 340.117279 76.948059 341.101562 121.766663 342.107788 59.751202 353.097565 132.449524 353.111908 118.713058 355.111572 43.550461 356.115143 518.969971 364.120361 54.338745 365.105347 261.134338 368.115204 316.683014 380.116058 288.649292 382.108154 209.874939 382.130554 52426.320312 382.154114 415.254242 382.699097 14.043592 382.756134 23.915796 383.54306 25.628736 383.793701 10.034438 384.240295 14.715588 396.146149 578.573547 408.145874 2043.890991 409.130249 92.383476 437.170441 280.151489 439.187866 5732.676758 END IONS BEGIN IONS TITLE=CCMSLIB00016270077 PEPMASS=339.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pumaprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12 INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24) INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270077 SCANS=6239 50.015049 110.47187 77.037849 980.647827 89.038826 46.047348 91.05423 7507.01416 91.064835 163.434906 92.048416 47.920639 93.045235 372.230835 95.050392 151.351608 101.037865 85.35408 102.047096 116.06469 103.054398 2652.33667 103.0616 118.679131 105.034653 143.46106 116.049393 1165.218628 118.06485 7866.543945 118.073265 240.316956 119.049103 349.296204 119.060722 201.267059 120.044312 132.119034 120.055573 97.341431 128.049362 2852.247803 129.042328 85.080452 132.069458 120.652283 133.085236 94.924934 134.070038 154.64798 145.050919 96.087608 145.075668 58.508106 145.944687 52.721767 145.954758 26.322706 146.043579 146.893967 146.059799 70772.90625 146.073669 658.770325 146.082336 82.77018 146.0952 17.060297 146.410583 45.371696 146.418381 18.36821 146.850861 28.861031 147.079071 1881.7052 147.091476 67.271271 147.10791 46.38641 147.13736 16.816011 147.294159 23.270311 147.337311 18.822699 147.421844 23.008938 148.076187 83.201866 148.189835 29.886583 148.244247 22.431194 160.087494 585.775574 160.099625 52.580803 161.093994 1541.521484 162.058517 50.676395 162.102417 38169.074219 162.115677 232.747543 162.192673 46.946148 162.462814 30.48513 162.910278 12.880042 162.9991 22.808752 174.102814 973.65332 178.085815 3596.23291 307.150024 144.281433 307.158386 460.652161 339.182251 460.397064 END IONS BEGIN IONS TITLE=CCMSLIB00016270078 PEPMASS=318.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=327031-55-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=NNc1nc2c(nn1)c1cccc(C)c1[nH]2)c1ccccn1 INCHI=InChI=1S/C17H15N7/c1-10-6-5-7-12-14(10)19-16-15(12)22-24-17(20-16)23-21-11(2)13-8-3-4-9-18-13/h3-9H,1-2H3,(H2,19,20,23,24) INCHIAUX=UQOSBPRTQFFUOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270078 SCANS=6240 78.033913 817.842224 79.042229 219.618622 79.052979 38.783699 92.04908 87.099152 106.06543 122.435005 116.04966 209.226913 117.045746 63.055412 118.065689 87.392517 119.059715 143.775635 130.065857 29.776722 131.062637 30.600241 131.073395 44.987286 143.060913 170.118256 144.054428 70.885391 155.058411 61.947716 156.056564 151.890411 158.069412 161.260529 170.071121 1403.530518 171.079361 1689.600342 171.085342 38.550148 185.081009 87.362991 199.085754 700.38739 239.103333 750.256287 274.112732 87.303535 301.119537 652.386414 318.14798 341.017212 END IONS BEGIN IONS TITLE=CCMSLIB00016270079 PEPMASS=349.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160134 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCN1CCN(c2cc(SC(F)(F)F)ccc2)CC1 INCHI=InChI=1S/C15H19F3N2O2S/c1-22-14(21)5-6-19-7-9-20(10-8-19)12-3-2-4-13(11-12)23-15(16,17)18/h2-4,11H,5-10H2,1H3 INCHIAUX=GRYGJWZBRPLBQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270079 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270079 SCANS=6241 42.034328 2113.040771 42.040459 36.247456 43.054054 36.69545 44.050247 166.688324 56.049606 1405.227539 59.012981 68.568008 62.969456 199.793152 68.048309 160.271149 70.052216 60.958893 70.065208 14736.68457 70.071671 124.061043 70.075516 45.937443 71.061707 40.147068 82.065186 477.684967 87.043686 147.668365 95.028694 420.256134 97.073952 181.955994 97.082405 71.318398 98.059982 220.571594 98.084274 387.391998 111.997253 61.796986 113.040199 64.893074 117.05687 237.400497 118.065155 483.474976 127.002548 55.989834 130.065384 773.541138 130.085754 316.086151 135.013474 85.58754 136.035919 49.803009 143.072388 81.710442 145.024597 145.339859 151.044937 309.041321 161.028854 38.7593 163.045319 39.326477 165.061401 112.873268 174.116455 327.895081 176.038757 93.585854 176.995819 160.316071 191.013443 71.427452 191.065277 107.299408 195.004883 10.265393 195.010788 132.629791 204.009293 2363.44458 205.001419 129.248428 220.039185 317.696014 232.040344 7842.307617 232.057434 87.764641 247.051956 247.098312 259.051941 146.453232 260.059082 2625.34375 263.083069 223.803314 273.065887 88.606194 275.082794 25226.09375 275.103424 181.296326 276.30896 25.054028 276.530914 15.405114 349.110138 206.955215 349.120331 2376.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016270081 PEPMASS=320.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UV-4B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3 INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270081 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270081 SCANS=6243 29.304638 133.0 35.999912 95.0 39.022655 96.0 39.353008 44.0 41.038738 75.0 42.034218 206.0 43.05405 88.0 44.049225 279.0 45.034367 180.0 47.938145 122.0 55.054276 1609.0 56.050934 105.0 58.064125 255.0 60.043449 213.0 68.049728 464.073669 69.0382 67.0 69.069832 303.0 69.07605 100.0 70.065109 98.0 71.013542 121.0 71.050606 113.0 71.582474 11.0 72.045647 89.0 72.081055 198.0 80.049797 400.0 80.758186 28.0 81.068993 120.0 82.065079 381.0 83.085213 224.0 86.059341 295.0 87.043869 56.0 94.06411 96.0 96.096344 27.0 98.063171 120.0 98.067841 86.0 100.046791 87.0 102.056618 112.0 110.061104 217.0 112.074425 107.0 114.055069 113.0 116.070702 211.0 146.079559 252.0 178.079315 64.0 186.183762 245.0 186.19278 69.0 186.874908 39.0 193.179367 100.0 213.201599 115.0 216.193298 176.0 224.200943 91.0 228.195297 129.0 230.20929 104.0 238.213089 85.0 240.195236 106.0 242.210052 106.0 256.19223 97.0 258.206909 868.0 258.235077 62.0 272.220123 103.0 284.220703 550.872986 284.231049 77.0 302.231079 725.045471 302.246033 101.0 320.243103 843.0 320.251953 107.0 321.582947 33.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270082 PEPMASS=360.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163340 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1 INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19) INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270082 SCANS=6244 43.018398 326.582947 44.04998 190.981903 53.038555 82.758339 56.049675 6900.611816 56.058788 23.336876 57.032475 37.639477 60.044823 179.684189 72.044312 71.401787 74.024879 61.919979 74.060188 43.334953 77.038437 169.488342 78.03344 101.370636 81.001129 42.119804 84.044334 114.984596 92.049599 44.365849 97.043449 36.494499 98.061058 80.907181 103.054657 97.310814 104.049828 188.523224 106.067253 29.580738 111.049454 129.123108 116.048676 60.554474 117.058029 123.625908 122.039116 28.921625 122.044319 17.429234 123.047897 473.908356 123.054398 45.981377 123.064346 57.390869 125.062073 43.157112 126.071716 169.120026 129.058838 106.80529 130.064316 353.865234 131.061264 148.698273 133.045059 34.524448 135.046463 67.365723 136.05571 227.331009 137.05397 91.758461 138.059616 238.529694 138.073166 77.025383 139.06662 691.337646 142.051346 29.33746 143.061188 67.7463 145.07608 86.754967 148.05658 458.858734 149.051376 56.96283 149.06311 506.829742 151.066757 2976.091797 152.066788 118.717384 153.081848 2213.162842 154.454956 13.123893 156.068726 37.099144 162.05867 88.350189 163.067566 90.9272 165.082458 875.291626 175.067093 76.24749 177.068893 57.672215 177.08197 3332.136719 178.090134 921.215271 178.608276 33.534546 183.055679 446.463257 183.06044 29.477274 194.108063 155.285995 195.091827 170.329742 220.088043 169.107269 221.070602 76.50351 229.04361 34.791771 231.049545 46.658012 231.060379 713.661011 236.11618 59.062225 236.119827 312.267029 237.125473 51.543713 238.098877 5160.426758 239.081253 63.119995 239.086502 32.072876 239.0979 93.817162 239.10997 30.200428 239.115692 23.215534 240.108902 48.31543 240.114563 53.13522 245.074615 379.456757 254.099945 24.486256 257.076355 908.47113 257.093018 36.206585 300.077606 77.59375 318.078094 91.701942 318.091431 1678.104004 319.074554 74.002579 319.086151 21.315554 336.100647 42.129604 342.088501 16.766027 360.107178 20.747723 END IONS BEGIN IONS TITLE=CCMSLIB00016270083 PEPMASS=461.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Omtriptolide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)CCC(=O)O INCHI=InChI=1S/C24H28O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26) INCHIAUX=HROMYAWHLUOUPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270083 SCANS=6245 44.997349 54.21611 45.033314 57.098473 55.017937 292.933624 73.029259 271.0354 93.033455 68.064125 93.070198 113.301765 101.023582 116.711136 105.070526 155.601913 116.061394 31.320574 117.069641 68.643509 129.068283 69.290031 131.085251 62.547657 142.077606 86.427544 169.100479 37.481716 171.078857 41.089664 171.115906 69.60025 193.0858 38.715847 201.092239 37.656586 211.111115 37.498062 236.120865 33.614479 269.15686 58.259541 461.179382 394.112762 END IONS BEGIN IONS TITLE=CCMSLIB00016270084 PEPMASS=460.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PGD2-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1 INCHI=InChI=1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28) INCHIAUX=FJKKCRCBBAXLQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270084 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270084 SCANS=6246 91.051956 45.218567 101.038361 79.801964 102.046455 836.085205 129.044647 91.63501 129.052216 33.028999 137.01503 2140.755859 138.015671 28.938177 139.011765 74.332825 140.047607 51.409245 172.991608 1118.354004 174.988388 294.33786 183.091705 37.461536 185.070221 175.57663 187.008057 44.939396 189.004364 35.755371 199.123489 81.96862 214.095978 95.907707 225.101181 34.99382 226.108612 83.103584 240.110962 35.258125 241.09671 34.795242 242.128067 51.53466 255.136307 165.393051 272.11618 167.064194 286.112762 39.726357 286.122101 197.592468 288.13089 56.633926 301.131134 39.01009 301.141693 514.449219 384.764526 11.526194 400.09613 95.483345 408.828949 22.640274 413.314545 31.07888 414.112885 2000.844849 414.157593 16.429741 416.108978 683.825012 444.08902 42.103436 445.091583 149.77356 459.775757 11.413427 460.024994 41.490147 460.101318 176.004898 460.118835 12697.290039 460.143555 199.831894 460.162109 40.142658 461.209961 26.683199 461.539856 16.788778 462.116547 4252.575684 462.148773 121.160988 463.008728 12.614408 463.697357 15.299357 464.017303 11.073707 464.895386 22.312532 467.649231 13.636723 END IONS BEGIN IONS TITLE=CCMSLIB00016270085 PEPMASS=523.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CP-664511 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1 INCHI=InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36) INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270085 SCANS=6247 39.023636 40.981316 41.038738 70.599533 55.053986 65.504189 67.053482 45.12215 69.069847 310.109406 73.027924 93.237541 81.070412 66.427597 82.065269 71.476852 86.09668 814.648987 91.05423 124.04055 93.056465 138.97081 101.023262 282.083771 104.048836 38.553047 108.043282 88.24411 108.08107 710.25708 110.096527 385.995178 121.052376 654.886353 122.097206 75.921692 124.039841 76.5158 128.104767 44.451153 132.045303 65.73513 134.058823 56.485458 136.075302 10175.274414 136.090958 54.685745 136.863007 13.150746 149.04599 248.161743 150.092056 95.56488 162.05365 53.322189 163.089203 45.435425 164.070374 1399.610718 164.105591 256.487274 168.066849 126.152771 181.09819 61.764656 182.117584 277.502411 192.100464 56.373791 210.112625 3806.679443 227.138794 1615.637817 227.165054 59.226379 269.130463 173.386826 297.124786 264.266693 END IONS BEGIN IONS TITLE=CCMSLIB00016270086 PEPMASS=309.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CCR2 antagonist 3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1 INCHI=InChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3 INCHIAUX=GAHPWXLXWUVMIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270086 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270086 SCANS=6250 39.022022 78.305817 39.023067 187.372665 41.038696 1011.625854 43.054287 75.235558 44.048958 105.604469 56.050259 78.679512 58.028904 1867.508423 63.023514 41.480499 67.054298 115.579987 69.070244 1160.607666 69.077171 44.799603 83.029221 405.895111 86.059959 859.48938 100.113716 103.587456 108.037292 62.144405 109.044853 7454.832031 109.05378 144.051056 109.092056 35.04501 111.061104 107.698891 123.060074 168.170319 127.056465 470.685333 135.047424 119.725319 136.052917 67.472023 136.91095 41.801655 137.040039 21202.402344 137.051651 1538.308472 137.060608 40.087479 138.035248 74.961922 150.071686 3027.128418 150.085663 34.859215 168.081573 1084.03894 236.084915 28.784552 236.128342 59.666908 236.144791 28827.605469 236.154984 75.361839 236.161942 197.604568 236.17691 11.716141 236.389862 18.102903 237.247101 15.828733 237.517578 21.558989 237.632904 19.749392 237.759399 24.692154 END IONS BEGIN IONS TITLE=CCMSLIB00016270087 PEPMASS=270.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dextrofemine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(COc1ccccc1)NC(C)Cc1ccccc1 INCHI=InChI=1S/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3 INCHIAUX=URCIJDUOBBSMII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270087 SCANS=6251 37.007484 39.75386 38.01709 11.368648 39.022892 180.217682 41.039265 247.562057 41.044182 49.109802 42.034237 35.539009 43.041908 109.190933 51.024139 106.741081 58.065212 1124.55603 58.071896 15.600883 63.024025 81.017548 64.933899 22.535271 65.038498 2110.570557 65.044113 57.073139 77.038712 2784.799072 77.046097 53.795784 79.054329 574.754578 90.910316 37.582348 90.921562 33.320629 90.929672 59.872795 90.944199 18.675257 90.983849 43.765221 91.001877 22.918633 91.013016 39.769165 91.021721 63.685486 91.029266 65.580559 91.038551 91.120224 91.045723 111.30825 91.054329 89649.929688 91.066002 1242.072266 91.071152 13.78068 91.201714 11.644056 91.331627 135.366455 91.337326 97.95932 91.457863 10.392249 91.46859 25.672674 91.667488 10.159875 91.692078 18.65884 91.707436 10.888009 91.762573 15.499224 91.779602 13.504929 91.809807 14.338223 91.87043 11.550471 91.969292 10.254015 91.991005 40.304321 92.017128 29.097576 92.042656 12.381859 92.086006 16.127438 92.196503 13.220232 92.318108 29.429901 92.416084 15.104029 92.527931 11.91767 92.642784 12.108563 92.901512 10.295763 93.032646 23.145054 95.049171 384.41037 103.053307 84.787575 104.059151 19.507946 105.045532 110.748924 105.070068 76.850929 107.049126 2272.36084 107.056061 51.1455 107.064766 20.053965 107.084679 74.441147 115.055534 49.367832 117.067085 44.779766 119.085739 1312.09021 135.080521 653.082764 152.101562 48.147629 152.107117 173.715271 153.110458 33.986179 176.145981 123.64769 178.124146 86.260384 270.186279 155.846527 271.186798 22.125309 END IONS BEGIN IONS TITLE=CCMSLIB00016270088 PEPMASS=459.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEXIPAFANT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1 INCHI=InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3 INCHIAUX=AQRXDPFOYJSPMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270088 SCANS=6252 32.288071 23.716747 39.022823 51.834152 41.039043 123.198235 42.033955 257.969025 43.055069 81.680847 44.049572 86.849861 55.018261 62.235161 55.054031 87.16156 58.064915 228.743759 59.049648 67.157135 65.038307 179.907257 67.054924 113.702522 69.069824 1202.640015 73.027939 358.775635 73.064339 365.723846 77.038551 48.187771 79.041885 35.222889 79.053574 319.963745 84.08065 838.242859 86.09626 231.185196 87.079849 50.467197 88.040245 17.7593 89.038246 1115.020752 89.048729 46.315655 90.034225 20.194643 90.046349 10124.929688 90.058098 180.015259 90.543526 14.81228 90.578918 16.069181 90.918327 17.527437 91.066559 39.582417 95.048775 101.66713 97.064301 380.861633 98.096596 422.028046 99.104385 169.439651 100.111641 1198.543945 101.059563 87.478745 105.069778 1457.93811 106.078934 26.48778 107.049042 1134.705933 114.092819 55.424294 115.07589 161.522202 116.071083 157.661179 118.065147 140.16095 120.081085 1456.518188 120.089195 50.731022 128.143188 557.305298 132.054932 504.027802 132.083038 90.724838 133.088684 150.967285 134.070984 473.311615 134.078323 20.471184 135.044724 288.032196 138.013718 111.392754 146.067093 61.250771 146.071869 80.695404 146.096481 3177.352539 146.108841 69.145317 147.075668 32.24931 147.104233 83.527695 147.117096 47.461521 154.009262 155.552567 163.075226 114.83213 164.072495 86.023491 174.127655 235.016876 181.076111 249.065323 188.139648 100.818001 188.146088 30.995224 189.151199 1979.039551 191.081711 217.094955 192.10466 306.228088 205.110626 58.43251 208.087097 97.337608 221.095978 33.92194 222.093094 21.51808 222.102295 410.563385 222.108337 36.460026 223.097214 29.098454 223.110489 13314.249023 223.122482 84.236145 223.135864 23.028599 224.205353 16.188377 227.038651 72.654388 234.149292 865.767517 240.111816 81.021774 252.13913 141.148041 253.11319 1775.483154 255.108734 53.505409 262.03833 19.606268 262.180481 4887.812988 262.196838 34.907131 263.189728 78.995682 270.067108 65.354851 271.078552 312.612122 286.068298 54.042343 288.072052 75.181343 288.08075 529.828613 304.075439 311.612457 317.10614 846.061218 318.115479 50.118729 319.098358 30.109116 321.21167 44.047333 385.022797 38.463413 385.128204 33.222095 385.170319 4516.062012 385.217957 30.944729 395.247467 28.481859 431.175507 2229.720947 431.232727 34.978161 458.968292 19.154369 459.060394 45.269367 459.184937 220.507477 459.206696 26679.849609 459.230988 268.041779 459.750458 27.76343 459.796387 21.962852 459.991516 33.288712 460.237244 45.223335 460.398499 14.050695 460.564575 12.531464 460.699402 14.339257 460.934174 20.154259 461.023712 21.161501 461.182831 23.206388 461.254578 19.921551 461.876648 20.467785 462.043854 21.314461 464.952148 25.655434 END IONS BEGIN IONS TITLE=CCMSLIB00016270089 PEPMASS=559.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cgs-25462 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1 INCHI=InChI=1S/C31H31N2O6P/c34-30(35)20-21-32-31(36)29(22-24-16-18-26(19-17-24)25-10-4-1-5-11-25)33-23-40(37,38-27-12-6-2-7-13-27)39-28-14-8-3-9-15-28/h1-19,29,33H,20-23H2,(H,32,36)(H,34,35) INCHIAUX=JTQWXNZXTRVPHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270089 SCANS=6253 42.033894 772.546387 55.018223 588.803467 58.028645 35.614845 70.028458 230.715302 72.044334 68.525177 84.044312 4587.413574 85.03756 39.154449 90.055099 121.405975 98.023682 955.901062 98.047188 62.169563 100.038788 129.291016 102.055023 5130.265625 103.051155 97.228035 116.034584 55.395287 117.056107 39.184902 139.049423 43.24654 165.067612 39.019947 167.071686 25.381285 167.084976 365.318298 169.094177 30.39831 178.078217 331.531311 179.085541 6254.822754 179.094131 56.243156 179.102173 70.119339 180.079865 144.564667 181.095337 77.128464 181.101135 719.288391 191.085678 696.69928 193.088562 680.779419 196.111938 27444.648438 196.121719 98.935234 196.128784 196.698792 196.762955 20.422852 197.100494 51.178535 206.096756 728.217468 207.078339 69.362106 207.944321 17.86586 208.060577 35.093185 208.070389 51.740349 208.094406 51.128788 208.112167 30267.757812 208.127563 90.591698 208.13562 36.349411 209.04628 14.111039 209.082489 44.704388 209.090088 29.962111 209.10704 88.857506 209.255112 24.113771 209.38559 10.782407 209.425552 15.153985 209.642227 13.399442 210.319748 12.087296 220.111526 75.57431 221.115631 39.799892 226.123459 55.255219 236.107086 256.721436 237.13855 710.377197 250.125122 62.073124 253.135757 71.186562 262.123566 485.07077 265.133881 254.072021 268.133148 183.433868 279.15094 212.773819 289.127045 45.393955 296.121979 32.521164 296.128876 298.823761 307.144684 946.893799 325.155182 2634.640381 325.17099 30.172552 326.161194 249.84227 END IONS BEGIN IONS TITLE=CCMSLIB00016270090 PEPMASS=488.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-5423 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(Oc2cc3c(cc2)n(-c2ccc(F)cc2)nc3)C(C)NC(=O)C(F)(F)F)c1 INCHI=InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33) INCHIAUX=FCNQMDSJHADDFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270090 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270090 SCANS=6254 39.02317 95.459976 43.018871 165.136215 44.049793 1125.997803 52.031334 190.342514 53.038574 139.549103 55.018341 232.671066 57.033169 159.194061 57.057903 121.672081 65.038063 71.390045 66.04364 72.655678 68.012726 258.184875 77.039146 130.425858 79.041779 305.96051 79.054138 268.519684 80.048546 304.689941 81.033119 791.151611 83.029373 665.510803 91.054176 11685.362305 91.063484 169.258972 93.033798 108.288216 94.04155 415.49762 95.030029 132.031052 96.037231 328.763702 103.053017 232.539413 104.061615 162.509613 105.043732 90.750298 105.070038 241.814346 107.036194 404.3638 107.049263 2653.750488 108.043846 2471.574707 109.054375 182.123749 110.040276 4300.036133 110.049072 149.3759 115.054001 2326.18457 116.04953 381.1604 116.061867 565.687012 117.069984 3421.100342 118.040451 120.899796 119.050552 470.390106 119.085373 1953.17627 121.067581 95.875893 122.041176 148.632339 123.078987 206.74234 127.053719 89.287781 128.062149 213.075317 129.070038 721.353394 130.064819 159.12709 131.049744 594.404663 132.057114 2859.230713 132.0802 90.714676 133.040192 812.494995 133.064209 104.4674 135.034531 211.001404 135.079803 107.90966 145.060989 118.414497 145.065735 427.181335 147.061264 593.029724 147.08049 16453.472656 147.093369 149.036758 148.056046 145.468323 148.075241 777.948975 152.031403 161.092392 154.064392 285.126068 157.065216 297.215729 158.061584 309.023163 162.09256 126.114441 163.099197 1013.712708 163.110062 63.044426 165.071167 105.70417 165.090958 62.37014 172.076416 1116.9729 173.058228 90.458313 173.082321 2098.995605 174.070541 1684.581543 176.070831 287.834839 177.074631 140.18129 180.037247 127.228149 181.076279 197.245361 182.053101 75.394196 183.049515 90.017769 184.055786 8648.81543 184.066406 79.037971 185.079803 70.843956 188.047791 69.755188 188.050995 143.647964 190.077988 64.291924 190.08609 338.280762 190.093384 95.234749 191.095139 110.3535 192.081863 273.676208 195.062576 290.164215 199.05687 159.400345 199.064392 416.662933 200.051849 100.099731 200.07457 5484.566895 201.058182 254.990952 201.069885 76.367798 202.066437 740.860901 202.095108 120.101967 207.050339 63.023678 209.070282 224.603226 211.060944 75.033043 211.06868 367.478058 212.05162 749.922668 212.077438 148.303741 215.067856 2039.792358 215.087204 82.913544 220.074509 73.485298 222.072647 5366.241699 223.058517 86.047546 227.054886 315.292786 227.064148 85.650169 228.069641 2693.043213 228.079773 81.309196 229.077713 80095.898438 229.09584 1044.876099 229.516708 62.588306 229.526199 76.598198 230.068436 129.77681 231.062897 303.024109 232.06485 166.701889 242.078491 22996.382812 243.054596 156.579834 243.06308 907.943665 260.089294 15555.788086 348.129639 141.298096 488.158203 2350.170898 488.230957 87.586823 END IONS BEGIN IONS TITLE=CCMSLIB00016270091 PEPMASS=277.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PNQX [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCc2c([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c3c2C1 INCHI=InChI=1S/C12H12N4O4/c1-15-3-2-6-7(5-15)10-8(4-9(6)16(19)20)13-11(17)12(18)14-10/h4H,2-3,5H2,1H3,(H,13,17)(H,14,18) INCHIAUX=GDSGJOIKTYTOQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270091 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270091 SCANS=6255 44.04974 600.929077 119.061256 73.567314 161.071869 108.978027 216.075043 152.341232 217.049133 318.114166 231.099091 98.431229 259.081635 104.08326 277.093323 392.461456 END IONS BEGIN IONS TITLE=CCMSLIB00016270092 PEPMASS=480.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amygdalin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270092 SCANS=6256 85.026207 124.474579 97.029175 100.593552 318.096161 73.981186 347.095184 1072.456299 347.10556 89.606873 374.105377 707.65509 480.127686 166.660141 480.146973 5151.644043 480.213104 31.387274 END IONS BEGIN IONS TITLE=CCMSLIB00016270093 PEPMASS=475.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amygdalin [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270093 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270093 SCANS=6257 61.028625 147.30513 69.03418 396.784088 81.033089 107.888626 85.028366 1448.783569 91.036537 80.968788 97.028427 254.285004 109.027611 215.498886 127.038559 261.029877 145.049698 236.910797 END IONS BEGIN IONS TITLE=CCMSLIB00016270094 PEPMASS=313.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=575474-82-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cccc(Nc2ncc(F)c(Nc3cc(O)ccc3)n2)c1 INCHI=InChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-4-2-6-13(23)8-11)21-15(14)19-10-3-1-5-12(22)7-10/h1-9,22-23H,(H2,18,19,20,21) INCHIAUX=TVKGTSHBQZEFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270094 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270094 SCANS=6258 38.015766 186.280655 39.02314 581.006531 39.026604 86.502899 53.03896 134.407501 55.054745 50.506943 60.024696 122.527847 65.038574 11997.402344 65.046257 111.405693 78.033302 162.411346 78.043556 51.084641 79.019211 59.642239 80.049644 2188.814209 81.033325 663.679138 82.065674 277.618683 85.031219 128.367462 87.035965 198.382965 90.033798 693.01355 92.049858 1768.845093 93.033752 5945.512207 93.043213 163.182587 94.029228 261.372711 94.040688 751.823242 97.018417 104.304985 97.045631 87.833908 102.033485 105.310432 104.049278 389.90799 105.033699 196.569839 107.060074 405.49353 108.044823 1381.246582 110.060143 3210.733398 111.044258 1098.752441 112.031921 80.786522 117.044678 199.040787 118.028351 251.874039 119.061157 69.972069 120.044548 1309.896118 121.039345 673.425171 122.044243 103.715736 124.056351 314.169739 125.040062 587.657532 129.044174 135.323364 130.037766 138.812042 131.05925 117.745567 132.044174 655.475464 132.055191 30.750137 134.039246 486.460175 134.04776 107.728165 135.055603 1741.373535 140.04808 49.399982 146.071976 78.244858 149.051102 1526.914551 150.035797 367.614166 151.067169 690.830933 152.05014 379.321991 154.06395 75.840477 156.055374 145.132736 157.039688 137.658096 159.035477 155.160919 159.056366 131.185211 160.049561 93.988403 161.034927 125.994049 161.04538 52.256451 161.072479 58.053768 162.034683 53.428265 164.048508 65.9589 174.051559 31.123096 175.066528 64.637985 176.06105 582.797119 177.04567 753.796143 179.061554 3495.775391 184.059891 79.808052 186.042404 151.931213 186.048065 247.590118 187.046478 53.23362 187.055252 299.898499 201.074371 49.817005 203.050079 235.161362 204.056885 1636.52002 205.042007 191.089172 209.071869 64.694603 220.077438 96.179276 221.069702 161.484558 221.085739 132.815628 225.065399 66.703423 226.079712 84.924988 227.060989 100.975723 227.081009 758.147644 239.062042 47.059486 240.091522 129.175507 241.075012 55.44981 243.091064 54.685627 244.087067 65.467354 245.08107 78.720467 246.102524 64.156807 247.063599 118.086609 247.095474 32.688076 248.079391 143.250488 249.063126 77.602097 249.087479 87.772987 250.070343 79.046524 250.094543 273.768616 252.078827 227.380264 255.069244 64.892746 258.103638 143.974838 265.109039 105.454788 266.092102 213.328995 268.088867 649.86145 270.104797 588.127563 271.084778 62.908287 271.098511 229.559494 272.08432 128.909149 275.091736 215.072235 276.077393 143.56665 277.084137 69.179634 278.074188 125.877762 279.076263 89.297028 285.116425 871.118286 286.088806 82.643982 286.09726 270.165314 292.985535 24.426773 293.104736 752.615479 295.099762 360.36203 296.083435 5212.013184 313.109924 32064.773438 313.131744 115.970314 313.35611 33.02169 314.875061 24.773344 314.991913 15.858228 315.249542 15.586943 END IONS BEGIN IONS TITLE=CCMSLIB00016270095 PEPMASS=528.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Triletide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O INCHI=InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35) INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270095 SCANS=6259 132.052811 24.351454 167.043823 40.550606 190.059708 29.495653 192.073624 434.676971 229.098663 69.606575 241.095673 50.309521 243.084061 41.14864 315.147766 64.497696 331.143982 249.166504 337.128021 33.895885 339.142181 295.643646 339.147491 56.104134 359.138947 34.213291 378.157135 39.171719 394.148102 49.440392 468.202271 320.804596 510.206238 12.943983 510.212189 70.795578 528.221924 3507.986572 529.270569 23.537989 530.205505 10.871422 END IONS BEGIN IONS TITLE=CCMSLIB00016270096 PEPMASS=506.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Triletide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O INCHI=InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35) INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270096 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270096 SCANS=6260 51.022339 74.283371 77.038864 228.021515 79.054733 142.18718 81.045097 177.720657 83.060585 1909.773071 83.072372 41.970886 91.053825 264.906494 93.044975 966.47583 93.069038 201.848969 94.072655 112.691986 95.059814 130.091614 103.054558 1172.443359 110.045883 24.052776 110.06311 113.179665 110.071495 42857.640625 110.085045 315.093964 111.053787 216.858856 111.068848 593.957703 111.111794 16.939505 111.196838 32.715694 120.053993 146.185089 120.069641 85.884453 120.080887 55330.410156 120.094322 552.375488 120.3992 63.891914 120.406097 41.002182 120.721512 14.132508 121.005341 53.404404 121.03907 336.236755 121.076256 192.508591 121.102203 33.669266 121.385727 10.618394 131.049026 149.889832 132.07988 111.341736 136.049622 65.349327 138.064056 119.119423 144.081451 111.032478 148.074661 108.886734 152.080688 139.229492 153.066315 586.956726 162.091263 3005.045166 164.047775 22.295588 166.062134 494.729645 170.050949 17.154049 170.09259 27560.808594 170.104004 32.061993 170.108963 174.293274 171.08667 134.779892 180.075256 536.961426 190.087021 736.962524 212.117722 346.132202 217.097397 111.418526 239.122955 43.201523 257.13855 514.159546 268.10788 492.632019 268.128601 154.435822 272.139832 68.115486 285.132751 908.289917 299.151093 762.183533 300.136658 77.837967 317.161621 4185.094727 317.178955 32.508904 319.148071 609.728699 327.144714 237.965607 327.155792 49.685837 369.175659 36.624023 429.19696 237.587494 432.209747 24.669205 446.220825 91.085182 488.226837 62.685715 506.238007 722.125977 506.255432 34.818092 END IONS BEGIN IONS TITLE=CCMSLIB00016270097 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorediplon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1 INCHI=InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3 INCHIAUX=NQPOCLFSADOXBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270097 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270097 SCANS=6261 55.042786 142.076767 110.989395 77.116524 128.049698 83.943069 140.050262 63.266552 141.050766 72.835266 142.066711 77.213257 146.042221 74.832359 146.059357 293.159058 153.043869 78.844841 165.044739 87.401299 169.054031 94.964546 169.076981 39.27533 187.066223 35.231976 194.068069 228.268585 199.087448 73.497055 235.088486 100.405304 236.08049 268.953064 256.052673 1036.86145 256.070282 39.08823 263.092255 593.105835 264.077393 993.613464 264.090118 34.975086 269.08313 128.74173 274.060699 124.986862 276.063873 995.422974 283.100494 189.420242 291.08783 6419.765625 291.108063 63.85899 294.07724 102.089699 309.09967 326.703705 311.094208 20109.097656 311.117401 62.235909 312.117218 79.196754 312.267181 19.499304 312.753082 11.139902 329.104462 1711.040649 329.130737 77.626671 395.094482 85.578644 END IONS BEGIN IONS TITLE=CCMSLIB00016270099 PEPMASS=310.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=59399-41-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Cc1c(OCC)oc(-c2ccc(Cl)cc2)n1 INCHI=InChI=1S/C15H16ClNO4/c1-3-19-13(18)9-12-15(20-4-2)21-14(17-12)10-5-7-11(16)8-6-10/h5-8H,3-4,9H2,1-2H3 INCHIAUX=UIIVBIAACZGMEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270099 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270099 SCANS=6263 43.01791 2181.628174 44.997242 290.423584 45.033485 614.781738 47.012604 1955.021606 53.00235 433.863739 55.017612 8098.601562 55.026318 130.812668 55.927322 37.059963 70.995186 95.17038 71.012611 10179.576172 73.028206 11594.74707 73.034401 245.940491 75.022888 419.232697 75.04377 975.192505 83.048294 69.073845 89.02343 1543.811768 93.033104 97.460068 94.040276 172.335114 99.007393 3779.37207 101.05925 639.83728 102.034401 313.032837 102.046074 169.744293 103.075203 983.583557 110.999611 7754.904297 112.997284 411.249268 117.017616 1633.702759 117.055237 605.663269 127.038971 497.203339 129.009918 1261.956299 129.957809 36.369461 130.0401 160.418808 137.014053 1159.036621 138.009949 6568.229492 138.021637 69.637245 138.994522 30152.130859 139.015137 138.639771 139.081757 15.361656 139.886063 16.882635 139.946182 10.178494 140.992218 995.927429 145.049789 182.005798 164.025284 1891.542358 164.039474 62.122803 166.005508 1265.955566 168.002426 66.358337 180.021591 260.42569 207.010223 95.076096 208.016129 2118.41333 208.052856 108.801697 236.047867 636.629578 238.063416 189.173599 END IONS BEGIN IONS TITLE=CCMSLIB00016270100 PEPMASS=367.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-6280 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)c1nnc2c(-c3c(OC)ccc(OC)c3)cccc2c1N INCHI=InChI=1S/C20H22N4O3/c1-4-10-22-20(25)19-17(21)14-7-5-6-13(18(14)23-24-19)15-11-12(26-2)8-9-16(15)27-3/h5-9,11H,4,10H2,1-3H3,(H2,21,23)(H,22,25) INCHIAUX=NVWCZRPXYVDQEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270100 SCANS=6264 115.054817 91.674889 141.044357 83.893379 142.06044 53.893314 165.071716 68.744629 166.064117 136.712143 167.06041 437.297455 170.059311 103.390289 179.059097 238.986923 192.072174 117.223442 195.044922 802.146118 195.055099 621.906738 196.07457 995.24469 200.073242 67.923653 205.065781 138.078491 206.047226 91.29834 206.071075 136.893646 207.054474 1141.601807 209.082657 70.677467 209.092499 154.778152 212.070633 154.348633 221.065353 232.428329 222.055908 51.330132 222.078766 971.0224 223.053589 387.701019 225.064789 114.514847 228.101303 51.369862 233.058289 29.88666 234.06575 306.056335 236.08075 381.791046 238.069427 112.37513 248.081711 179.232498 249.077637 314.490204 249.089478 936.47229 250.061508 6306.95459 251.055695 160.539337 251.206589 12.481167 251.407089 14.157704 254.108276 111.371033 261.077576 163.859802 264.074493 46.474388 265.084442 5549.347168 266.100677 55.857407 267.081146 63.090126 275.092468 2369.126465 276.076324 976.487122 278.054016 437.601257 280.108368 4024.595215 281.1026 78.689552 292.095154 969.993225 294.12265 46.659302 307.119141 10678.289062 307.995453 11.767611 308.004852 12.75313 308.10318 17914.236328 309.134674 323.767365 309.385559 16.152872 317.141785 65.52771 321.13208 56.719322 334.142822 83.289536 334.973938 19.250813 335.134918 90.421249 335.15036 25062.166016 335.17038 198.798035 336.106598 18.050283 336.509827 15.05814 337.129791 9416.295898 337.1409 151.223358 339.115631 27.776457 349.164917 545.182129 349.171021 384.397858 351.14447 146.491898 352.153381 3031.976074 366.935913 29.935883 367.054199 24.224632 367.132294 122.663971 367.150757 185.883728 367.176544 35909.402344 367.19873 261.961243 367.742676 35.695866 368.483948 18.066872 368.681305 37.886509 368.958923 63.995281 369.003113 36.315678 369.476532 37.932281 END IONS BEGIN IONS TITLE=CCMSLIB00016270102 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=seletinoid G [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cc2c(cc1)OCO2)OCc1cc(=O)c(O)co1 INCHI=InChI=1S/C16H12O7/c17-12-6-11(20-8-13(12)18)7-21-16(19)4-2-10-1-3-14-15(5-10)23-9-22-14/h1-6,8,18H,7,9H2 INCHIAUX=MQIRDWDCKACDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270102 SCANS=6267 39.023129 28.260529 41.039753 22.212511 69.033058 25.558283 78.046753 52.155106 89.038345 509.393921 97.027954 157.62442 117.032387 426.614197 125.024864 64.018234 143.030106 14.458651 143.034515 88.542953 145.028549 295.993225 147.044815 66.75425 163.03862 17.67131 165.049988 11.194741 167.049835 22.528902 175.039825 384.942719 191.033157 47.867542 192.041794 72.536354 END IONS BEGIN IONS TITLE=CCMSLIB00016270103 PEPMASS=427.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162820 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(COc2cc(Cl)c(C(N)=O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1 INCHI=InChI=1S/C19H14ClF3N2O2S/c1-10-16(9-27-13-6-7-14(17(24)26)15(20)8-13)28-18(25-10)11-2-4-12(5-3-11)19(21,22)23/h2-8H,9H2,1H3,(H2,24,26) INCHIAUX=PDJVTDMUFGCKJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270103 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270103 SCANS=6268 44.013645 146.328674 44.979527 2837.595703 58.995117 509.536957 70.995186 2286.04248 85.010971 11000.675781 85.022095 85.906082 86.018463 830.236755 87.008812 236.384277 121.04232 68.271004 129.004379 133.739624 129.009933 1002.821777 131.007935 102.558029 147.026505 294.230438 154.989594 6898.576172 156.987015 1178.076538 172.015945 5869.520996 172.038422 433.404846 172.046936 211.904953 174.013123 930.744751 183.042984 21.326374 184.045181 28.680956 188.05365 2501.816406 188.999832 342.275177 255.983643 22.026178 256.040497 40846.027344 256.060242 79.713547 256.548767 29.968185 257.071198 20.380049 257.570038 10.882565 258.035736 955.792969 258.068542 72.768028 258.207916 31.625587 258.687073 14.843226 427.301239 314.406433 END IONS BEGIN IONS TITLE=CCMSLIB00016270104 PEPMASS=453.884 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162731 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C17H10Br2ClNO2/c1-9-2-7-12-13(18)8-14(19)16(15(12)21-9)23-17(22)10-3-5-11(20)6-4-10/h2-8H,1H3 INCHIAUX=UXLXVDHDZRBQOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270104 SCANS=6269 21.013277 37.0 48.274761 11.0 74.018631 128.0 88.169945 85.0 104.852196 56.0 107.692032 82.0 110.905319 30.0 111.000046 4101.376465 111.007889 80.0 111.785339 29.0 112.997063 533.147888 121.039314 105.0 129.009918 819.0 133.304581 103.0 138.903824 113.0 138.994568 24540.134766 139.008057 871.289185 139.569153 66.0 139.795609 56.0 139.838318 52.0 139.959076 25.0 140.161682 26.0 140.191422 54.0 140.673477 27.0 140.720062 28.0 140.82814 26.0 140.919479 25.0 140.960495 29.0 140.990829 2930.0 141.004898 263.916656 141.219818 34.0 141.242218 13.0 142.038498 20.0 288.651581 11.0 456.387299 27.0 456.615509 33.0 543.457336 11.0 615.39801 11.0 1083.27832 88.0 1290.591187 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270105 PEPMASS=397.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cercainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOCC(COc1ccccc1OC)OCCN(CC)CC INCHI=InChI=1S/C22H40N2O4/c1-6-23(7-2)14-16-26-18-20(27-17-15-24(8-3)9-4)19-28-22-13-11-10-12-21(22)25-5/h10-13,20H,6-9,14-19H2,1-5H3 INCHIAUX=ZUOZQEHRRLAEBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270105 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270105 SCANS=6270 23.25913 32.057339 44.049664 1966.369263 44.054943 83.871857 45.864693 12.444619 58.067127 93.852859 70.065536 265.406342 72.08075 5228.452148 72.089569 115.64875 72.095612 52.771175 72.88163 15.515606 86.096085 201.440323 99.104126 28.392273 100.112206 16116.938477 100.123245 123.031685 100.761314 24.743097 106.015816 10.093781 118.12307 34.241756 150.065109 35.061192 397.306458 754.95575 398.305054 103.163353 666.490479 10.145909 END IONS BEGIN IONS TITLE=CCMSLIB00016270106 PEPMASS=405.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1610358-53-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1 INCHI=InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25) INCHIAUX=YZCUMZWULWOUMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270106 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270106 SCANS=6271 53.038147 89.169296 65.038574 149.08255 69.322998 42.714794 80.049347 1687.202271 81.056862 454.320831 92.049057 391.049438 93.057671 998.097534 105.04438 73.030678 108.068413 855.597656 109.046776 37.529125 121.073174 56.820026 122.049126 86.715454 134.052383 77.660416 134.071014 198.404251 136.031448 318.049683 152.041367 82.596909 160.05455 70.172165 163.058746 101.568123 186.033463 97.944382 187.04155 71.067879 199.045151 49.004936 203.082489 107.419044 206.044922 46.709103 215.058701 81.742966 220.055023 299.134491 251.098038 72.322159 264.072662 82.176414 265.078522 66.54911 277.063995 31.792261 278.075348 72.178856 278.107025 280.103394 290.06897 162.88974 290.106506 365.586792 290.113495 21.102726 291.080627 792.795898 292.088989 1377.623901 296.098694 1287.839722 297.741241 13.455821 306.065765 1101.904297 306.089264 152.738541 306.103912 6342.522949 307.094971 63.535347 307.129456 99.055237 308.09903 300.870605 309.044617 19.737318 309.120605 105.463455 309.773254 34.9543 310.078888 287.766998 310.115387 149.940811 311.0867 650.643372 311.098022 93.589958 312.093323 772.365723 325.100037 201.592514 326.077271 100.260056 326.11026 7994.260254 327.082825 187.685242 327.097717 176.444931 327.117615 32811.132812 327.138641 132.771103 327.284943 51.831696 327.342926 33.257938 327.891571 59.451 328.13681 225.961212 328.41394 33.076496 328.617645 53.091743 329.170929 22.084597 329.597351 14.037601 329.823212 18.834311 330.143341 24.130909 340.126221 148.142258 341.121582 1463.046753 341.142181 12.136736 342.090668 116.990807 342.104858 10198.401367 343.83371 17.413076 374.07959 118.145721 405.121216 78.35453 574.351746 31.502571 END IONS BEGIN IONS TITLE=CCMSLIB00016270107 PEPMASS=531.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BB-83698 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2cc3c(cc2)OCO3)CC1 INCHI=InChI=1S/C28H42N4O6/c1-28(2,3)25(29-26(34)22(17-32(36)18-33)14-20-6-4-5-7-20)27(35)31-12-10-30(11-13-31)16-21-8-9-23-24(15-21)38-19-37-23/h8-9,15,18,20,22,25,36H,4-7,10-14,16-17,19H2,1-3H3,(H,29,34) INCHIAUX=IBEANEPZNLVRRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270107 SCANS=6272 35.563995 24.255238 51.022991 95.713371 67.054749 282.162476 69.033371 249.191544 69.069908 764.529541 69.559891 17.401375 74.024071 59.502407 77.038361 613.065857 79.054016 416.124603 81.07029 174.075455 85.076485 282.179199 86.096657 10348.041992 86.108017 100.059227 86.718529 12.541338 87.091187 196.206299 87.336166 17.783005 91.054283 448.897308 93.069641 487.38974 95.085808 62.058975 102.303284 32.224243 105.034126 541.789001 105.047142 12.011063 109.101959 270.931213 110.679115 35.150421 119.085754 1297.72168 119.094368 32.682869 134.97644 43.936787 135.021744 54.482399 135.032013 134.279022 135.043915 53002.796875 135.052856 79.989799 135.058899 209.973816 135.203461 38.824997 135.734756 41.046032 135.743744 27.314116 135.789429 37.228825 135.885178 24.114569 135.938232 21.443327 136.018356 18.379318 136.055908 90.046013 136.062256 92.063538 136.140198 10.086012 137.096298 3912.743896 198.112503 2364.145752 221.128525 3297.522461 222.185745 1800.344971 250.170135 52.454475 250.182022 700.150635 251.13913 21.554163 251.178986 69.791161 283.201935 302.264252 311.195343 69.033051 332.151001 47.544575 334.213043 96.873009 531.315918 255.052399 532.3255 58.751328 533.322693 35.337475 END IONS BEGIN IONS TITLE=CCMSLIB00016270108 PEPMASS=533.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=50SF8H9DCZ [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1cc2c(cc1)OCc1c(cccn1)C2=CCCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1 INCHI=InChI=1S/C32H37ClN2O3/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3 INCHIAUX=ZGFJFBOLVLFLLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270108 SCANS=6273 39.024105 73.370636 41.039131 119.315689 42.034519 66.906815 43.018509 102.869766 43.054405 195.836349 56.049744 47.150688 59.049263 2832.973145 59.054741 49.565754 68.049065 98.796188 70.065285 627.407349 77.040634 60.55994 79.053139 49.789963 80.049438 68.520325 81.069977 106.076591 82.064629 484.937775 84.080894 343.420135 86.059059 45.092167 91.054939 333.429047 92.050613 77.944717 94.065048 139.311691 96.080772 618.96698 98.096542 111.761475 100.07605 583.73407 103.054085 87.750984 105.069069 70.38504 106.064178 63.766598 107.048981 429.041107 108.079323 91.198906 110.096695 66.688141 115.054558 353.664795 117.057121 375.950378 118.054581 58.487617 118.06498 1273.439209 119.049492 48.990479 119.084991 154.81456 123.080704 74.044167 124.11219 164.110916 125.015862 549.330811 127.012192 59.189941 129.070694 166.980286 130.065292 1903.455566 130.077698 144.635025 131.049088 100.448402 133.064041 51.572525 137.015747 375.225159 138.993942 141.427673 139.030762 83.579735 141.069397 66.88607 142.065048 973.815125 142.078125 122.076111 143.084122 137.599182 143.088791 72.917336 145.064194 58.042923 147.080368 1113.187134 151.030609 3824.997559 153.027542 421.420715 153.046432 1027.587646 154.064819 93.038147 155.04335 220.178772 156.081711 96.457253 157.101746 217.813477 158.096283 48.224102 159.081055 114.652374 165.046402 267.565063 165.090485 410.738281 167.071884 70.678978 168.080444 246.484558 171.079071 56.919842 171.091827 49.836941 180.08046 107.508438 182.097153 155.035446 189.090515 108.167259 191.063614 63.762947 192.057983 610.971191 193.066574 70.729012 193.077789 1424.871704 194.053757 151.27713 194.095337 90.307236 195.071869 116.31443 204.079971 67.787453 206.095642 105.204094 208.111618 286.231995 217.08989 48.230034 218.070755 46.894447 218.096359 282.252563 220.075653 83.821701 220.113708 89.428169 221.083954 341.705292 222.103683 167.1017 222.108124 44.084579 233.120529 75.757088 234.090714 210.045502 234.103653 94.703552 236.106979 3585.773926 236.117691 198.443375 238.117813 52.297916 246.128479 80.273537 248.106567 107.832863 248.141968 380.253418 250.124924 123.724228 252.115372 484.928894 254.110657 80.303291 254.117401 1630.151367 256.133911 100.881447 258.127594 88.865913 260.108154 44.514423 260.117981 129.007294 262.121094 225.048859 263.131195 47.890484 264.137726 64.662331 274.115723 57.955143 276.128845 46.693214 276.138214 2492.670166 278.128235 85.908157 278.132446 183.368149 278.154816 261.832947 280.123657 64.283409 294.137146 46.707085 294.141113 55.627125 294.149567 3617.884277 294.16861 71.62674 295.159973 58.467918 302.152283 141.519562 305.155243 54.710869 305.164978 801.578491 305.176331 58.751198 312.160553 528.871155 321.197327 86.100845 323.173798 271.739258 333.197266 272.903931 343.178741 54.124214 345.188477 63.210331 345.195587 788.785217 351.206726 57.723488 361.226654 273.493774 361.238464 53.554195 363.206238 511.902008 379.237579 88.965828 457.205322 55.870869 485.234619 57.227089 497.235748 7550.860352 500.234589 84.983025 515.246643 7060.81543 515.273438 49.977753 517.237854 166.229965 533.236328 91.668831 533.256836 10279.196289 533.280701 73.441963 535.231384 67.816589 536.252625 54.370754 END IONS BEGIN IONS TITLE=CCMSLIB00016270109 PEPMASS=403.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pritelivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1 INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25) INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270109 SCANS=6274 54.033947 442.725311 74.006012 172.847931 78.033607 409.218933 83.060501 277.975555 86.005806 406.199219 87.013885 195.636307 88.001968 94.102386 88.023727 75.204254 100.021591 566.966797 114.025749 94.232735 127.032555 530.549927 128.040039 1466.582642 129.048355 1593.980957 141.070084 949.052734 143.029495 146.731369 167.072876 6128.019531 167.101761 39.141171 168.057358 19.425192 168.067566 85.878273 168.080536 11009.173828 168.093048 57.334446 190.995041 215.744675 195.900192 58.942051 195.992538 21.172581 196.028198 149.809448 196.04007 46.093277 196.076035 85875.890625 196.093185 941.652588 196.103729 55.080185 196.190796 62.527004 196.483261 69.914345 196.491943 57.479355 196.874191 40.288918 197.039124 67.576614 197.06636 164.637009 197.106277 27.835463 197.134949 21.74403 197.143738 20.502136 197.193848 25.511633 197.33287 24.11425 197.537003 15.297358 197.566849 39.722038 197.797577 22.73411 198.325302 19.280266 208.021729 1560.869751 294.106384 68.195732 322.100647 187.85083 323.10379 67.363518 324.116333 196.880188 END IONS BEGIN IONS TITLE=CCMSLIB00016270110 PEPMASS=296.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pridinol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2 INCHIAUX=RQXCLMGKHJWMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270110 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270110 SCANS=6275 39.023937 174.284012 41.038387 438.758331 42.034088 746.769165 44.049995 1428.462769 44.054134 92.610863 55.054508 4609.410645 55.060719 62.193283 55.540516 13.86208 56.049919 341.611481 69.069969 2088.20459 70.048248 71.900917 70.065323 6667.344727 70.697006 12.090739 77.038567 381.355286 79.052757 114.442345 83.073624 497.959198 91.054153 207.20607 96.080757 809.43219 97.904495 89.46875 97.976852 59.936317 98.007278 19.367388 98.032761 54.841946 98.050056 127.787773 98.058929 23.041952 98.071465 59.581074 98.084457 124.155403 98.096619 96962.929688 98.108772 1220.699341 98.176926 12.249808 98.18306 17.692566 98.190842 31.29035 98.384499 143.803787 98.390625 82.71067 98.506447 13.809556 98.650078 17.810617 98.660744 13.545075 98.770416 20.734024 98.800781 16.367748 98.864731 17.867439 98.905327 20.712996 98.915314 20.090839 98.93148 29.095594 98.943573 29.752508 98.9692 46.073296 99.008041 18.079905 99.016159 46.646069 99.059624 11.03626 99.078972 25.097509 99.093216 414.545471 99.174751 14.630763 99.333168 15.032729 99.365944 16.404221 99.837639 13.557199 103.054581 300.914093 105.032707 631.166016 115.053871 61.434937 165.0681 44.138359 167.086792 86.03566 181.101471 76.222748 193.104187 135.868896 278.189545 25.07585 END IONS BEGIN IONS TITLE=CCMSLIB00016270111 PEPMASS=508.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxaflumazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1 INCHI=InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2 INCHIAUX=GXCXYCOOYDMQOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270111 SCANS=6276 41.038769 57.450336 42.035164 88.808357 56.049927 99.598526 58.065632 77.747833 59.048977 341.272278 68.04921 119.404839 70.065224 2616.92041 70.074059 64.442986 71.073174 63.700359 80.050652 54.498783 82.065331 273.894562 83.060516 357.932312 83.074516 59.69239 84.041611 51.679432 84.080887 364.706238 86.098473 61.360989 87.043953 3459.459717 87.051781 40.498596 94.065002 45.826862 96.068672 200.41774 96.081039 1445.087769 97.076256 721.34845 97.08844 49.110302 98.083809 2916.399658 98.094322 80.552933 99.079941 64.161415 99.101845 54.560303 100.112862 86.231201 101.05954 1350.418701 109.076981 60.172943 110.084816 23.836962 111.091637 3196.398926 111.103714 23.161768 113.10743 3247.429443 114.114281 124.519653 123.091301 70.123878 124.09938 426.719452 125.099052 38.406406 127.121529 71.436501 137.106781 76.347298 138.112152 37.923595 139.122955 637.402954 141.137665 60.395164 144.102051 44.572903 200.153488 50.296467 201.15596 39.783127 211.045258 66.352348 211.144165 37.223373 213.15889 135.59288 215.176437 170.951965 241.191025 1197.652588 247.056595 37.455765 248.064697 186.230652 248.069229 666.341187 260.035187 94.331192 279.818695 51.037415 279.95752 49.627525 280.00415 27.178698 280.014099 26.500278 280.024078 108.63678 280.040253 43616.414062 280.061432 251.102753 280.184631 33.977661 280.566711 28.091619 280.9823 12.022592 281.027557 40.741718 281.123322 15.255374 281.335541 12.575165 281.372437 12.891707 281.390778 17.009689 281.573822 11.545005 281.739868 16.562256 282.034851 921.2323 282.049988 192.020996 282.785919 14.752646 282.945923 21.907494 306.054199 83.383476 308.071014 24.02309 386.149902 122.399643 391.117798 34.140099 391.130859 73.578522 406.155884 8413.329102 406.180267 72.23748 406.207428 29.822298 407.175781 38.909412 408.148834 163.287369 408.156189 56.151405 507.898132 25.91197 508.224426 6741.118164 508.24234 99.056648 508.250763 91.075027 509.247528 38.102749 510.213013 50.964432 510.221039 183.742294 510.240479 20.580496 END IONS BEGIN IONS TITLE=CCMSLIB00016270112 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Raubasin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 INCHIAUX=GRTOGORTSDXSFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270112 SCANS=6277 42.034176 431.633575 43.017101 43.087532 44.049664 448.745514 51.022388 77.995033 53.038368 74.617241 55.055382 467.142059 56.049454 944.991028 58.064938 126.530289 66.0355 181.07811 67.041733 144.761108 68.049904 249.156387 77.038498 341.948151 79.054649 607.931152 80.04908 110.457024 81.057144 83.41787 81.069565 646.420532 82.064835 135.470963 83.01329 197.147598 91.054436 1071.150024 93.032761 95.258156 93.069931 78.692497 94.064209 44.681263 95.049019 360.003174 96.081039 92.884811 97.06282 43.762844 103.053886 312.881683 105.069778 308.198792 106.064728 287.821014 107.049904 332.725189 108.081261 866.979309 109.028862 283.486603 109.064804 239.117813 115.054771 1414.843628 116.04966 138.706833 116.062492 81.45916 117.057808 475.361206 117.06955 4347.02832 119.05027 107.457245 121.06498 132.125885 122.022781 101.391129 123.042778 105.10981 124.039513 698.353516 127.054466 887.425293 128.048477 265.877502 129.070511 336.693817 130.065109 1025.996582 133.065521 57.046871 134.096237 108.074478 135.042557 160.5233 142.064423 267.133972 143.073273 2656.791016 143.086334 221.039185 143.945755 51.126228 144.080566 49799.84375 144.0952 168.123932 145.063492 391.245911 149.062973 62.975426 150.092438 104.303017 153.069534 155.603912 154.066406 137.553513 155.060928 320.691559 155.073868 537.128723 155.086395 51.768902 156.080322 1042.460205 158.09613 673.136108 162.090836 130.375458 164.071625 270.706818 166.082092 59.671921 167.070328 802.56897 168.08017 945.244751 170.096115 1855.117798 178.086136 2975.569092 180.080551 207.678009 181.088257 189.286621 182.09111 135.88269 182.09697 754.28241 190.087311 175.968292 194.117996 57.659271 196.113098 91.751213 199.122726 326.161224 205.08757 108.468704 206.096054 232.039017 207.105148 159.070267 208.096893 178.701462 208.115021 57.705711 210.094101 89.985336 210.112549 2107.192139 210.128479 72.356171 220.1129 69.012672 221.081924 65.463341 222.111267 620.752258 223.133621 126.83194 224.106201 81.439957 225.138916 75.219727 231.104172 38.69788 234.127975 96.886414 235.132111 91.237625 236.144867 89.024025 238.086533 93.221764 240.10025 74.795456 246.08934 74.11927 248.107239 185.023788 250.086304 105.52845 250.123932 442.587189 251.154602 252.7491 252.101852 1422.404785 254.117111 137.750626 261.11554 46.076092 274.126831 86.585487 275.149811 106.095131 278.117554 577.010803 284.128662 869.685913 292.134674 354.749878 293.165924 346.275879 303.14801 246.749023 304.129303 79.174362 305.137451 47.051464 321.160065 1150.769531 324.156494 185.046677 353.185852 2818.347412 353.197906 49.546349 353.210693 68.809761 END IONS BEGIN IONS TITLE=CCMSLIB00016270113 PEPMASS=432.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7711872 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CC1c2ccccc2Sc2ccccc21)(C(=O)O)C12C3C4C1C1C2C3C41C(=O)O INCHI=InChI=1S/C25H21NO4S/c26-23(21(27)28,25-18-15-19(25)17-20(25)16(18)24(15,17)22(29)30)9-12-10-5-1-3-7-13(10)31-14-8-4-2-6-11(12)14/h1-8,12,15-20H,9,26H2,(H,27,28)(H,29,30) INCHIAUX=WUEOGPKNJBFQRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270113 SCANS=6278 91.053673 88.398888 144.079666 150.741074 165.06958 71.620384 197.04184 7482.942383 198.058304 18.14283 199.037247 186.149551 215.081848 44.187855 216.096329 42.800205 228.090927 102.29866 234.054153 157.722748 247.056244 162.121704 259.058807 202.517395 271.056732 47.998413 292.124237 109.224892 295.067261 109.920471 309.066986 25.937918 321.071533 99.56163 323.085144 118.709229 332.063995 65.298088 354.072052 155.105652 END IONS BEGIN IONS TITLE=CCMSLIB00016270114 PEPMASS=320.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=96404-52-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CO)(CO)NCc1c2cccc3-c4ccccc4-c(c32)cc1 INCHI=InChI=1S/C21H21NO2/c1-21(12-23,13-24)22-11-14-9-10-19-17-6-3-2-5-16(17)18-8-4-7-15(14)20(18)19/h2-10,22-24H,11-13H2,1H3 INCHIAUX=YTHQUBIKIOUZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270114 SCANS=6279 189.068039 182.071289 190.071228 76.299141 214.071854 66.057579 214.078949 145.487503 215.030975 85.059525 215.05191 34.545948 215.085678 47395.394531 215.10318 702.25946 215.852615 23.577097 215.887238 24.638872 216.079422 92.528786 216.390656 35.676353 END IONS BEGIN IONS TITLE=CCMSLIB00016270115 PEPMASS=497.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-03814735 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31) INCHIAUX=RYYNGWLOYLRZLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270115 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270115 SCANS=6280 139.04715 120.513451 321.109467 245.407959 338.140869 32.303608 437.164612 66.977257 437.173981 120.706001 457.174316 117.131767 477.180115 593.103577 497.188843 687.76825 END IONS BEGIN IONS TITLE=CCMSLIB00016270116 PEPMASS=475.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-03814735 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1 INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31) INCHIAUX=RYYNGWLOYLRZLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270116 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270116 SCANS=6281 55.055958 97.0 72.045715 56.0 100.046875 99.0 305.098206 106.0 331.113464 55.0 331.12204 61.0 359.147522 900.66748 362.662598 23.0 681.241821 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270117 PEPMASS=405.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arclofenin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CN(CC(=O)O)CC(=O)Nc1c(C(=O)c2ccccc2)cc(Cl)cc1 INCHI=InChI=1S/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27) INCHIAUX=MSDLMFOYXOFYBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270117 SCANS=6282 42.034065 1184.525635 60.044464 2234.560791 60.047844 45.780197 88.015358 21.115335 88.039085 8502.930664 88.049278 21.901316 88.052887 18.813738 91.054344 281.809235 105.03244 217.675079 118.050369 528.472229 126.011475 60.933254 142.021698 42.873852 146.044739 2545.391602 154.004089 100.325745 166.00528 245.164291 209.080719 57.833641 232.052292 280.8685 244.052917 811.791138 244.063843 85.703712 256.05426 33.69759 END IONS BEGIN IONS TITLE=CCMSLIB00016270118 PEPMASS=286.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CyPPA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1 INCHI=InChI=1S/C16H23N5/c1-11-10-15(18-14-7-5-4-6-8-14)19-16(17-11)21-13(3)9-12(2)20-21/h9-10,14H,4-8H2,1-3H3,(H,17,18,19) INCHIAUX=USEMRPYUFJNFQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270118 SCANS=6283 21.233404 35.771423 38.015858 10.312391 39.023365 186.022766 40.019737 43.685188 41.038773 204.609894 42.034309 491.336609 43.029362 1017.507202 43.05471 83.256935 53.038551 159.184341 54.034149 42.23896 55.054508 5007.601562 55.063 49.394409 55.413895 15.965271 56.049679 639.315735 57.044994 36.78672 66.033569 830.768066 66.04969 10.154491 67.013626 55.690319 67.029022 9239.017578 67.039139 73.956375 67.054955 74.867233 67.648506 13.388095 68.025742 61.320721 68.04895 77.03067 69.045952 34.881947 70.065353 523.232483 71.060959 107.690109 80.04924 297.705231 81.045174 113.147446 81.069283 36.60331 83.060799 656.62677 83.070694 59.95084 83.085732 600.254028 93.044884 43.79097 94.065567 193.356476 95.059868 599.915588 95.072441 53.796612 97.063255 38.735886 97.076012 10734.84668 97.083267 59.571129 97.089828 40.517979 97.708473 31.427507 98.070526 228.852905 98.457397 13.027607 105.046501 60.602619 106.049118 35.645847 107.058708 49.763935 108.055603 7972.347656 108.070526 17.387772 108.143433 11.082561 109.054398 184.012466 109.072731 47.475254 109.757561 21.483423 110.071381 79.913445 110.080109 72.674706 118.063751 15.306811 119.060715 95.249603 120.054878 85.68325 121.062889 39.829243 121.07605 113.292694 122.07093 2296.037598 123.066483 49.598156 123.080162 85.952538 125.08107 186.678101 125.094307 22.916113 126.065979 59.982132 135.066345 175.053436 135.091064 10.650826 136.087265 375.913818 136.096512 89.47348 145.063446 23.985931 146.070923 184.975433 148.087662 113.944717 149.082169 95.370613 159.090149 45.245125 160.086685 698.802185 160.103668 22.56679 161.094864 1485.014893 162.091385 131.670044 163.097824 711.760498 172.073959 135.520721 176.116776 430.732483 187.097778 415.070221 189.104004 92.294388 190.132172 13.71499 204.064835 44.856606 204.107544 71.733315 204.124542 22166.46875 204.138733 45.205235 204.143555 47.160561 204.871887 26.156189 205.07309 11.005301 205.143845 41.386711 205.840561 21.032011 206.185104 14.331398 286.185272 67.832726 286.191681 72.216187 286.202515 17999.509766 286.217773 11.264805 286.22345 95.012344 287.196899 221.789627 287.218048 32.993435 287.224335 22.909863 287.238159 33.874741 287.465729 29.440098 END IONS BEGIN IONS TITLE=CCMSLIB00016270119 PEPMASS=472.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162920 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNS(=O)(=O)c1cc(C(=O)NCC2CCCCN2C(=O)OC(C)(C)C)c(OC)c(OC)c1 INCHI=InChI=1S/C21H33N3O7S/c1-21(2,3)31-20(26)24-10-8-7-9-14(24)13-23-19(25)16-11-15(32(27,28)22-4)12-17(29-5)18(16)30-6/h11-12,14,22H,7-10,13H2,1-6H3,(H,23,25) INCHIAUX=SVFBKRQZSXTEKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270119 SCANS=6284 44.049618 761.656189 55.053867 196.302994 56.049305 349.97934 69.070396 185.518936 77.03894 187.759476 79.053986 295.02951 81.070107 2534.302246 84.080368 488.449097 92.025078 84.911949 93.995438 163.923264 95.050224 100.987701 98.096657 8583.963867 98.107002 122.910973 107.050041 290.610901 109.064896 457.473663 121.027824 417.864716 123.066628 106.506638 136.050476 168.950806 164.044159 208.786865 181.049286 171.377762 215.022644 264.977356 229.013336 108.240532 258.042603 9688.754883 260.035553 67.823906 275.066315 114.544518 340.107635 77.177078 354.14444 420.384644 355.114136 114.949829 355.131989 12849.220703 355.154938 82.279388 372.158478 7508.192871 END IONS BEGIN IONS TITLE=CCMSLIB00016270120 PEPMASS=478.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KT2-962 free acid [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc2-c(c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc2S(=O)(=O)O)cc1 INCHI=InChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30) INCHIAUX=ONMQCKPUEFDWIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270120 SCANS=6285 27.756165 11.0 34.944809 11.0 40.233814 11.0 41.904552 11.0 67.736847 11.0 90.409561 11.0 111.820236 11.0 114.379082 11.0 118.486954 12.0 134.038223 11.0 145.367218 11.0 145.556641 11.0 146.064911 11.0 164.613846 11.0 167.650375 11.0 174.528015 20.0 189.164337 11.0 206.993851 11.0 214.122406 11.0 220.204773 20.0 221.446426 12.0 234.054947 11.0 262.309723 11.0 301.853241 11.0 317.383545 11.0 325.300446 11.0 372.324188 11.0 389.092133 11.0 390.282684 11.0 391.040161 11.0 412.725525 11.0 419.865173 11.0 420.244995 11.0 466.305634 11.0 485.394836 11.0 497.539337 11.0 507.269562 11.0 521.302612 11.0 540.744507 11.0 559.769104 11.0 616.48999 11.0 651.605225 11.0 661.585876 11.0 669.852661 11.0 673.662842 11.0 673.858521 11.0 695.275696 11.0 697.530396 11.0 768.122314 11.0 800.067322 11.0 852.888611 11.0 866.482605 11.0 922.009583 11.0 949.31604 11.0 950.090454 11.0 974.78363 11.0 985.207031 11.0 998.661621 20.0 1002.735718 11.0 1023.833435 11.0 1026.810669 11.0 1064.124512 11.0 1146.699097 11.0 1150.446411 11.0 1168.415283 11.0 1175.469482 11.0 1207.039673 20.0 1211.933716 11.0 1230.551025 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270121 PEPMASS=496.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KT2-962 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1ccc2-c(c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc2S(=O)(=O)O)cc1 INCHI=InChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30) INCHIAUX=ONMQCKPUEFDWIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270121 SCANS=6286 55.053162 64.288383 67.05426 78.627388 70.06517 72.10984 111.000793 349.730133 117.070526 69.147713 129.069763 51.353748 139.006561 211.74585 141.069916 1844.465698 143.086823 67.705803 154.079514 29.033703 155.085266 336.881165 166.077499 111.680504 166.090958 43.483749 174.962555 213.347534 181.102493 186.281219 183.117477 2054.542236 183.455673 15.788454 197.096634 101.271301 210.138962 88.092644 212.107941 205.181229 223.149658 927.531738 229.102753 54.551872 239.144302 173.560684 240.180878 60.819687 254.155289 62.665447 255.161713 1076.451538 307.116882 34.84341 308.116425 36.892765 308.121735 70.66906 416.144745 483.338135 418.141235 79.09597 430.123901 2049.022461 END IONS BEGIN IONS TITLE=CCMSLIB00016270122 PEPMASS=336.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Droprenilamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CC1CCCCC1)NCCC(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C24H33N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h3-4,7-10,13-16,20-21,24-25H,2,5-6,11-12,17-19H2,1H3 INCHIAUX=HTAFVGKAHGNWQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270122 SCANS=6287 37.008392 115.328773 38.014915 53.072029 39.023167 1804.455566 39.026566 162.95845 39.027592 89.323036 41.038834 3400.847656 41.043144 102.046936 43.055237 232.007904 53.038868 307.466248 55.054478 21753.919922 55.061916 270.838928 57.069927 1405.748169 65.03862 571.129272 67.054184 625.262573 69.069763 22457.332031 69.079292 121.996628 69.384521 54.888947 69.63913 16.253382 81.069221 159.950851 83.08548 12707.544922 83.093018 144.109772 91.05426 41526.097656 91.065338 335.146637 91.907097 21.426043 115.054062 3875.883301 115.629395 13.417826 117.069763 12625.824219 117.081078 237.1465 125.132263 317.459351 141.070587 65.87394 142.074463 68.551247 151.054626 155.435104 152.061661 1708.801025 152.076309 34.296391 165.070404 1669.895264 167.085556 17774.052734 167.095673 60.492584 167.114624 51.93808 168.165955 13.129365 169.288025 23.403559 180.091263 218.12114 195.11673 3820.5625 212.143524 13736.18457 212.154602 171.269852 212.777328 25.231359 213.832153 14.270942 336.268616 5406.200684 336.29364 96.391235 END IONS BEGIN IONS TITLE=CCMSLIB00016270123 PEPMASS=485.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLPG0974 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30) INCHIAUX=MPMKMQHJHDHPBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270123 SCANS=6288 39.02367 85.834 41.038853 958.094299 43.019939 25.490368 53.038891 206.444031 69.033463 4249.751953 69.042809 32.52446 70.063995 164.896851 80.049194 87.701691 81.03231 70.69297 84.044312 87.551956 86.058548 386.241455 87.043121 269.128021 89.038345 468.717651 96.043991 234.481628 98.061058 404.872345 99.044701 191.812851 104.07048 71.153824 109.076187 83.66938 110.060097 88.106102 112.0382 270.579987 112.043907 62.243332 116.070915 54.553684 123.024155 79.458923 124.039589 208.281921 125.014969 8938.68457 127.012283 1516.818359 133.01088 1861.678833 138.090591 87.304398 154.085617 198.096649 158.073044 48.081238 160.994629 178.882812 161.005402 34779.726562 161.019928 160.537872 161.100266 20.792194 161.891907 10.598994 162.76918 26.231342 163.001068 481.779449 163.016937 13.050762 163.82695 29.546856 165.046341 442.62262 177.047668 68.171463 182.106079 159.063705 184.095367 72.359932 190.030502 79.143593 193.03894 104.593933 221.084305 102.924675 222.068085 103.158569 226.05928 75.935562 228.079025 488.558258 228.087204 161.943542 230.063187 1155.018433 250.042282 115.241119 278.097565 108.130142 285.012634 264.474091 296.096039 134.011383 296.104065 235.3479 307.118744 481.312408 308.106201 519.214478 END IONS BEGIN IONS TITLE=CCMSLIB00016270124 PEPMASS=507.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLPG0974 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12 INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30) INCHIAUX=MPMKMQHJHDHPBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270124 SCANS=6289 109.026138 190.713745 125.015694 140.516922 161.006317 257.966156 212.01564 169.062805 270.056549 170.328506 298.052795 631.611267 318.086823 625.35199 507.111511 10344.856445 END IONS BEGIN IONS TITLE=CCMSLIB00016270125 PEPMASS=342.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=58013-09-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(CN1CCN(c2ccccc2OC)CC1)c1cnccc1 INCHI=InChI=1S/C20H27N3O2/c1-3-25-20(17-7-6-10-21-15-17)16-22-11-13-23(14-12-22)18-8-4-5-9-19(18)24-2/h4-10,15,20H,3,11-14,16H2,1-2H3 INCHIAUX=FFKRVMYEUOOFBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270125 SCANS=6290 41.027023 110.862625 41.039879 145.058426 42.0341 1433.96875 44.049675 149.756073 51.022774 395.526398 53.03904 180.488129 54.034973 108.755615 56.049549 2415.330322 58.064575 110.785492 65.038727 1478.54126 67.054649 209.35434 68.049515 1271.459961 69.045738 98.802849 70.065216 7475.874023 71.059624 98.608757 72.080498 342.66629 77.038696 4926.103516 78.033875 2498.5271 79.054123 4593.491699 80.049637 1785.603638 82.05323 276.042938 82.065041 1159.347412 83.060364 1041.595337 89.038902 141.969513 91.044098 93.32946 91.054131 3333.880127 92.049713 4119.974609 93.033569 1528.624268 93.06971 434.983582 94.065048 5239.970703 94.074417 83.546608 95.048264 241.988693 96.04361 129.073517 97.076118 532.335205 103.054413 752.830688 104.049477 2088.542969 105.044823 187.524597 105.069458 469.057068 106.06498 37908.566406 106.076881 313.913239 107.049057 3674.185059 107.060104 268.554108 108.044121 3867.560303 108.051788 457.401489 108.08065 278.942566 110.058769 99.723038 115.053108 86.713203 116.049843 415.401978 116.062782 109.758072 117.058098 1619.628784 117.069954 93.548378 118.051338 158.067032 118.065178 6713.644531 118.076019 201.096848 119.036842 431.289581 119.04953 265.775238 119.060188 1775.596436 119.073685 1624.870728 120.044426 12406.564453 120.080688 2460.873047 121.039902 295.176117 121.064766 1950.883545 121.076004 80.252777 122.060081 2331.61499 122.073647 187.602402 122.096062 247.177475 124.075912 274.951538 127.054672 143.334457 130.065247 2732.166504 131.050049 274.809021 131.06076 4281.773438 131.073456 360.700043 132.044281 1437.541748 132.061584 270.79715 132.081253 1017.07843 133.052063 5006.549805 134.059799 12576.619141 134.08168 141.847183 134.096039 685.100891 135.080078 530.894836 135.091568 103.550156 136.075027 2102.287109 144.043213 112.630455 144.081177 1124.051758 145.076172 2067.98877 145.089142 428.045319 146.060226 1970.701538 146.096603 107.54525 147.055069 679.225525 147.091202 3717.974854 148.075729 3741.61792 148.097366 298.321625 150.091171 5520.912598 152.106781 381.109589 157.075302 654.594299 158.060944 580.376038 159.092148 1791.824829 160.062775 1395.801514 160.075287 1497.40625 160.100891 152.418945 161.106842 7751.908203 162.091599 7592.5 163.086578 202.122681 164.092712 103.839691 164.10788 1459.371704 173.071411 705.490845 173.107544 1380.348755 174.090698 1441.939819 175.086746 7267.834473 175.098419 143.260864 176.10611 713.193665 177.101868 629.066406 178.123779 84.636711 187.086334 171.01506 188.093399 217.967224 188.1194 89.11351 189.102432 8245.297852 189.120972 87.499741 190.098907 109.553604 190.110031 50932.234375 190.126999 411.28894 192.112778 231.915985 193.132294 455.845703 201.100891 99.458328 203.117859 21481.328125 203.133331 108.058762 205.133377 9639.191406 205.14827 185.018463 213.10231 147.208649 236.095215 150.772995 239.119507 99.586014 240.125717 601.879272 241.132996 1166.016846 243.145645 121.967453 253.126282 95.580276 253.134827 328.714508 253.143707 96.139023 265.135895 78.267311 265.158691 123.045242 266.128937 161.618546 266.139404 81.319977 267.149872 317.988403 268.144653 187.753525 280.150116 145.322495 281.152557 359.707123 287.175842 305.330292 294.161621 261.011047 296.175903 9277.337891 342.217407 2592.988525 342.254486 84.757614 END IONS BEGIN IONS TITLE=CCMSLIB00016270126 PEPMASS=296.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=72821-05-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1 INCHI=InChI=1S/C14H25NO2Si2/c1-16-14-8-6-7-13(9-14)10-15-11-18(2,3)17-19(4,5)12-15/h6-9H,10-12H2,1-5H3 INCHIAUX=CUYLJVJMQPPTOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270126 SCANS=6291 50.015621 93.727615 59.030949 204.519821 65.038528 1583.471924 73.047142 1590.259033 77.038673 5035.13916 77.048538 76.509773 78.046227 1968.362549 88.057777 160.317947 91.05394 13513.146484 91.062042 223.399536 93.07103 236.789032 100.00386 64.915627 100.056824 42.924927 103.053604 201.162506 105.017975 89.315887 106.040894 1062.796021 115.003036 4365.274902 118.013588 901.143738 118.998405 350.41684 119.03418 2793.955078 119.046402 98.985207 121.030739 85.899467 121.049194 31.661718 121.064667 27323.771484 121.075569 147.696442 131.034164 566.276062 131.999847 47.055714 132.029221 44474.628906 132.042831 466.627747 132.362793 35.917679 133.013153 3443.391846 133.04982 1783.112915 133.524811 33.42651 134.011108 317.358154 134.026352 1004.433228 136.023773 134.969467 136.11142 10.918171 137.008881 118.572929 144.02919 166.871338 146.045212 6174.035156 146.059921 17.538172 147.066162 1742.344727 148.042511 70.205956 149.044693 1524.968628 150.039795 11580.291016 150.057495 125.551712 151.023758 1128.7052 151.050629 40.172012 152.036972 29.646935 158.045135 113.284584 160.060501 4959.04834 160.125061 10.144922 164.058517 190.923447 168.05127 572.137756 172.057739 247.292969 174.07666 9577.459961 174.091278 114.512184 176.054962 54.578125 178.07164 398.318268 280.117737 535.732971 296.151245 2334.927246 END IONS BEGIN IONS TITLE=CCMSLIB00016270127 PEPMASS=413.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=132746-60-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3 INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270127 SCANS=6292 38.016113 44.715755 38.771633 32.596821 42.035595 122.151039 44.049385 169.103195 51.022675 117.908905 53.038357 73.993225 55.054665 138.259979 56.049541 294.411133 56.055061 114.740746 63.022648 42.987972 65.038712 895.245239 67.04213 132.035034 67.054169 265.27417 68.04969 141.004608 69.057533 94.928253 69.070107 97.819077 70.065536 103.91996 77.038414 906.248474 79.053688 247.832077 80.049591 183.851608 81.070793 74.828735 82.06514 1524.816528 83.062317 90.872795 84.079887 359.260773 90.822968 34.824387 90.989891 47.111828 90.993927 41.695484 91.010406 34.963253 91.016914 51.624786 91.023392 86.078499 91.053986 35397.195312 91.065529 303.575806 91.330605 51.34256 91.337334 20.873955 91.994652 21.301682 92.190613 16.06255 92.918907 23.923521 93.057205 100.084122 93.069939 7489.94873 93.079132 43.450352 94.065956 377.276489 95.04921 64.344284 96.080498 4394.007812 96.097099 31.237806 97.076721 213.159073 98.095612 486.667419 103.054192 226.113663 105.070724 188.010986 107.048401 176.810883 107.075859 65.861641 108.080841 381.167084 109.064568 805.106262 109.076965 62.133781 111.101791 48.598042 115.054031 129.356522 119.060387 1231.957397 119.071114 49.483673 121.035614 21.755875 121.064659 36088.367188 121.071877 50.261551 121.077942 261.368622 121.162315 18.791742 121.726776 21.279099 121.893089 20.481239 122.022469 30.443298 122.318634 20.887949 122.537354 24.090033 122.672752 21.203428 125.107323 322.710449 129.069687 206.322433 131.086578 35.469521 132.08287 41.567554 136.075714 183.923187 143.08461 63.41819 152.060913 963.554321 153.072876 62.581539 155.085648 57.996372 165.070053 907.138855 167.08522 13994.21875 167.098969 155.314133 170.098846 56.579449 172.110489 64.3218 174.127701 55.216881 178.080139 76.197845 179.085037 121.967667 181.101105 441.690338 185.123322 24.119465 186.129974 55.516788 190.123291 57.032131 191.086197 104.883858 193.10022 67.057251 196.112701 47.348042 198.127182 173.798126 202.126099 83.381516 208.113251 74.412979 209.095245 84.556976 216.138412 340.118896 217.102066 38.793709 220.113266 37.949657 226.122391 928.164734 229.148911 102.838814 230.112244 33.844627 231.148254 90.009537 233.165024 1095.523804 245.164673 113.430443 247.151199 55.975479 248.143311 100.509171 274.159088 105.985802 276.174805 2243.978271 287.142456 119.584084 316.170502 35.016285 342.186157 24.508574 396.232544 291.494049 413.055847 18.075075 413.258453 22503.822266 413.284546 115.284416 414.192993 18.2824 414.851746 16.215134 414.963104 28.274872 415.211884 16.800373 415.900269 19.537363 END IONS BEGIN IONS TITLE=CCMSLIB00016270128 PEPMASS=646.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amiodarone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1 INCHI=InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 INCHIAUX=IYIKLHRQXLHMJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270128 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270128 SCANS=6293 44.049736 3487.968262 56.049984 51.511631 58.065365 94285.867188 58.074638 1969.345703 58.184174 11.420964 58.286282 325.768768 58.291306 219.937637 58.522774 30.525785 58.685436 31.341087 58.745342 22.89518 58.778198 17.039097 58.807957 15.223795 59.061768 149.998322 70.065132 361.484314 70.069893 123.080544 72.07383 92.724632 72.080994 14566.078125 72.090729 118.605659 73.094856 188.763733 74.095993 736.095154 86.096512 24460.548828 86.105415 194.333664 86.141808 15.579036 86.806389 36.790359 87.018646 37.603981 87.112442 136.64476 87.334457 27.25042 98.099007 127.316147 100.091499 75.198853 100.112129 23967.597656 100.125374 299.013824 159.043137 701.986816 172.04628 65.804512 181.062302 66.094032 201.090546 2255.457031 248.084717 94.474213 263.10379 86.28952 276.078796 731.810486 290.09494 140.461746 319.131866 467.565826 320.137085 226.946747 359.965942 184.76709 372.822357 174.095718 375.956543 111.588142 402.985352 110.525063 416.998444 359.326355 418.00824 138.01416 418.037598 61.367714 431.014038 132.618439 445.94751 289.926849 446.039429 47.960903 476.07312 562.509644 504.103485 156.148956 516.916016 313.722961 546.930054 254.177277 572.94043 1358.049194 645.885681 77.841927 645.998718 264.576447 646.030823 53263.660156 646.062561 631.285461 646.594604 15.328615 647.598572 33.19717 649.745483 16.328615 650.832031 32.934277 999.397034 79.633972 END IONS BEGIN IONS TITLE=CCMSLIB00016270130 PEPMASS=340.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Xamoterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1 INCHI=InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22) INCHIAUX=DXPOSRCHIDYWHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270130 SCANS=6295 42.033974 1490.060425 43.017979 136.745544 44.049641 626.910095 45.033634 454.178772 55.01836 202.982437 55.053947 184.33522 56.049679 2596.097412 57.045464 82.047707 58.064972 243.005798 65.038239 403.297333 67.041512 88.562599 67.054131 396.427673 69.044708 267.649078 69.876068 95.331337 70.01696 37.938496 70.028786 18076.455078 70.038406 39.539371 70.064964 359.905487 71.060928 384.811035 72.04406 153.92923 77.037285 125.472183 82.065361 471.574615 82.072762 103.845245 83.05954 96.298882 86.061005 82.27092 87.056465 475.096191 88.075706 1722.011353 91.055542 272.480957 93.033104 853.97467 93.07016 342.545013 95.0495 1481.679565 99.05545 11253.819336 100.053139 113.209343 100.076225 305.120758 103.054153 466.503326 107.049149 137.385452 111.044205 196.241989 113.071381 2020.620483 113.085495 89.264709 114.05481 9263.645508 121.039543 363.262573 121.064407 1209.564697 123.043907 1071.308716 125.07093 1845.50415 125.085251 61.427853 126.054199 154.569473 127.085709 189.629639 143.081589 4048.840088 147.045074 83.845551 149.05899 2100.666748 156.798965 77.856262 157.083344 71.487984 157.097321 35266.449219 157.113937 187.669403 157.754257 10.782112 157.975266 19.66032 158.238815 13.139586 158.513596 15.584015 210.114944 97.028915 235.109833 272.66156 253.118973 3136.912598 END IONS BEGIN IONS TITLE=CCMSLIB00016270131 PEPMASS=306.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fenoldopam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1ccc(C2CNCCc3c(Cl)c(O)c(O)cc32)cc1 INCHI=InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2 INCHIAUX=TVURRHSHRRELCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270131 SCANS=6296 39.023518 125.956787 65.038696 179.950424 77.038948 2887.181152 79.053596 2266.653564 89.038757 610.565369 91.05394 1516.088745 93.069534 157.261765 95.04847 366.664551 102.046028 194.430756 103.054268 887.058228 107.048935 30411.822266 107.221146 28.839891 107.919266 24.744598 114.044441 179.360916 117.069298 155.322723 118.040665 53.634068 118.063515 128.116898 119.048996 896.08374 125.01532 4028.763428 127.010574 215.104172 127.053856 145.049576 130.039993 356.736877 130.064194 372.807068 131.049377 1656.349365 133.064255 98.434608 135.040863 151.646805 136.0513 899.059814 136.075394 1838.424316 137.014313 568.175293 142.041443 280.340454 145.064087 503.135803 148.051758 533.754639 148.077087 154.846252 148.092285 72.393906 149.015427 1423.885132 153.009644 857.311584 155.06163 256.928833 157.005447 793.462402 159.04422 1299.01123 160.051407 1561.104248 165.010712 251.229935 171.020966 3545.918701 173.015381 239.03183 176.070892 144.239105 177.010727 1333.87793 177.069565 171.569244 177.078384 976.361877 179.006927 84.298615 179.084198 399.78009 181.064301 266.31424 183.020874 267.792816 185.013947 91.123268 195.020233 1854.06189 198.030273 662.94812 207.080933 904.576416 212.047104 1474.76062 231.059341 113.504433 235.075668 353.337952 237.091324 101.781441 239.070328 479.377563 253.087173 1125.18396 254.093765 1954.028931 260.021606 164.806915 271.054077 385.693665 274.038879 490.995972 289.061798 893.722351 306.088928 1008.859497 308.08609 156.242676 END IONS BEGIN IONS TITLE=CCMSLIB00016270132 PEPMASS=486.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pelitrexol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28) INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270132 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270132 SCANS=6297 242.441574 10.743222 357.100372 4121.21582 442.150757 86.390778 486.142395 1342.743652 END IONS BEGIN IONS TITLE=CCMSLIB00016270133 PEPMASS=464.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pelitrexol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1 INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28) INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270133 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270133 SCANS=6298 39.022995 100.71875 60.055984 120.70047 77.039619 139.736038 79.05365 138.454041 81.069572 111.800804 82.028191 225.540268 84.044243 371.789642 85.011948 160.626022 85.025574 178.657974 91.053902 326.969055 93.06884 259.238312 95.060326 133.236191 97.039902 237.557999 99.026199 304.224701 105.069778 472.072296 108.054565 90.354095 111.026016 2526.135498 111.032631 166.584412 111.042244 128.750122 113.022263 26.073242 122.069939 109.477112 123.05545 414.161621 125.041847 1811.127686 127.059898 114.564117 135.055389 214.537994 138.038376 50.115978 139.060959 3381.85083 139.076492 88.00631 140.061157 63.041237 149.043304 130.278687 151.019684 131.546112 151.053253 52.202896 151.059341 661.501099 160.049377 107.315147 163.05925 2098.300049 165.07634 1366.962402 171.081039 54.56266 173.083939 49.873516 174.06694 72.04789 175.061661 239.0495 176.069595 567.783447 177.076782 16183.84375 177.088043 244.072388 178.097549 99.385742 179.09256 141.712158 189.077057 195.069427 191.093414 1119.599121 195.033249 111.984009 203.092453 397.588715 209.047546 48.209225 211.084885 108.351189 213.075897 236.650314 213.103516 91.282043 215.095444 175.952026 219.092438 86.222687 229.107468 257.771149 231.120346 126.087151 233.046982 90.76992 243.123199 81.773064 246.104904 100.37381 255.124619 1619.956421 261.082672 109.305855 273.117859 83.973892 289.111908 23659.054688 289.130341 179.821304 290.300812 19.651358 291.106201 422.168884 291.113586 356.244446 316.121887 283.608398 316.940002 22.345018 317.106415 28046.632812 317.344543 24.059082 318.143738 42.194294 318.417023 43.491207 318.431 48.379299 319.103973 397.282196 319.653168 32.264809 335.116669 3073.067871 336.111603 131.182861 418.153625 1637.237427 446.148285 833.904846 447.134491 97.433907 464.159363 2657.023193 END IONS BEGIN IONS TITLE=CCMSLIB00016270134 PEPMASS=321.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eniporide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N INCHI=InChI=1S/C14H16N4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16/h3-8H,1-2H3,(H4,15,16,17,19) INCHIAUX=UADMBZFZZOBWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270134 SCANS=6299 44.979431 126.673897 66.034531 70.907028 67.040787 67.16156 67.054123 116.666115 69.988312 34.750214 77.038651 404.686707 90.046768 48.177105 91.040871 194.755569 92.02459 151.726151 93.034676 316.607697 94.028648 792.251892 102.045692 345.815369 111.02623 312.335327 113.038277 82.581924 115.053963 1215.301147 117.068169 143.442734 123.024261 60.604061 127.0541 491.674438 128.061768 3759.186768 129.058182 744.34552 130.06485 880.945496 139.020782 90.5019 140.049225 559.634277 142.065262 1723.626099 143.073257 3309.629395 145.008957 33.227249 146.018173 609.536255 146.072601 84.118217 147.026108 85.629921 154.055481 135.662186 154.065002 18931.314453 154.079834 59.61272 154.086349 67.055984 154.426361 11.926488 155.07254 19093.03125 155.087372 295.535736 157.089523 143.009171 158.060043 294.941498 158.097214 169.247482 159.069061 427.79834 162.035019 136.369705 163.044708 409.82901 168.080429 39.588928 170.059769 156.327881 171.025269 47.908524 171.067917 1682.813354 172.022507 199.708191 172.258682 64.521561 173.029236 3013.588623 173.05368 65.752548 173.083908 133.919495 174.046219 44.967358 175.017593 56.385487 178.069397 103.638367 183.067291 4703.833496 183.088699 110.508148 186.034088 53.307442 186.054245 375.484283 186.090347 407.07431 187.062744 1306.796509 188.051697 1144.147095 189.06073 135.365921 191.03978 616.355286 201.023834 4434.651855 201.043747 19.857162 202.174469 12.150303 206.064438 341.885986 216.046783 1024.706299 219.034607 4976.834961 219.044357 218.376389 234.042847 74.691177 234.058228 6774.926758 261.50708 43.392841 262.013641 10.037037 262.052917 45230.964844 262.071136 358.042877 262.532532 42.098549 263.012817 22.691338 263.118469 12.067398 263.36026 31.528421 264.048035 365.600464 279.081818 421.726501 END IONS BEGIN IONS TITLE=CCMSLIB00016270135 PEPMASS=501.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-1775 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270135 SCANS=6300 42.034431 3837.134766 56.05006 1474.374512 58.065449 4294.458496 70.065033 13040.394531 70.07122 236.242416 72.080521 1438.080444 79.055481 211.8759 81.058693 101.459717 91.054535 870.130981 92.050201 229.615067 97.07724 729.726929 118.065125 3896.645264 134.094437 171.670883 135.092422 111.7267 136.074646 20.621025 159.092255 94.64595 160.085129 534.068848 176.131027 520.081299 227.094528 260.28595 357.146545 1044.1875 371.150848 654.850342 372.156006 1172.374756 383.198608 86.080742 384.161194 449.590027 385.16629 753.147278 399.178284 856.15686 400.226074 931.535828 412.188324 108.882042 424.187256 724.429199 426.203796 1514.134521 428.219604 4539.980469 441.26004 231.487122 442.187042 281.540649 442.222717 32941.859375 442.247162 89.29805 460.233307 5509.79834 481.242676 100.434792 483.262543 39515.523438 484.224457 284.996185 502.274933 984.044434 END IONS BEGIN IONS TITLE=CCMSLIB00016270137 PEPMASS=480.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06273340 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)n1cc(C(=O)c2cc(NC(=O)Cc3ncc(Cl)cc3)cnc2)c2cnc(N)nc21 INCHI=InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30) INCHIAUX=BPIWZDNVMQQBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270137 SCANS=6302 66.035553 95.7481 90.033615 384.062134 93.044876 1389.783081 100.072762 48.223598 119.024239 1179.891724 121.039764 4405.381836 121.052696 100.750862 126.010483 18844.248047 126.024467 86.475494 128.007156 2638.920654 128.026123 2620.472412 130.022629 158.514145 135.066742 182.812668 144.020432 3597.944336 144.030319 191.020706 146.018616 477.848175 147.018356 1296.244385 154.005814 1912.490356 156.002304 451.325745 161.045776 661.885437 219.032928 125.981361 255.099243 23161.917969 274.039062 507.846802 281.078796 11876.450195 309.146149 96.995171 327.156891 1288.71167 328.147797 81.83609 353.135376 1938.412598 390.089661 485.055634 408.097595 8445.699219 480.156586 1490.813721 482.149384 105.515533 END IONS BEGIN IONS TITLE=CCMSLIB00016270138 PEPMASS=373.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MEDROXALOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCc1cc2c(cc1)OCO2)NCC(O)c1cc(C(N)=O)c(O)cc1 INCHI=InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25) INCHIAUX=MPQWSYJGFLADEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270138 SCANS=6303 51.023026 74.308968 55.018024 141.527115 55.0541 74.593735 77.03833 818.888184 79.054253 1154.44519 79.060112 83.061638 80.049637 89.532913 81.069809 44.905087 91.054787 1321.0802 95.050774 79.717476 105.033546 211.839752 106.065331 827.97583 107.049225 554.15155 116.049828 292.133789 117.033104 88.26973 117.069511 67.37838 119.049179 379.209106 119.085815 1255.424683 120.044434 196.6492 121.065063 20.645947 129.070679 163.846375 132.057266 64.495316 133.028259 78.486069 133.054276 143.378967 133.063278 68.619286 134.060928 1058.360229 134.934021 61.610718 135.043991 18392.966797 135.867355 48.733353 135.936783 12.990929 136.076141 118.183258 144.042252 74.211838 145.045822 38.240601 147.044388 2948.07959 147.080231 583.803955 161.059311 65.245079 162.055115 4276.977051 163.038803 36.473156 164.070389 2706.239014 164.086395 55.624195 165.054932 435.12088 172.075439 150.952637 179.081619 508.707428 190.086029 2243.316406 207.113129 2638.788818 207.131195 49.712429 291.102295 62.678467 295.095581 33.570667 338.134796 186.655472 338.140808 809.86084 355.164185 144.330994 END IONS BEGIN IONS TITLE=CCMSLIB00016270139 PEPMASS=422.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=candoxatrilat [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25) INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270139 SCANS=6304 93.069603 62.469833 203.067886 85.928024 220.095078 43.01527 278.137451 129.899597 279.10965 32.22438 279.120575 6583.924805 280.249512 18.583776 302.173401 52.090435 346.146118 71.190338 346.162079 114.368515 380.200745 25.956236 404.206909 83.805405 422.214996 3068.254883 424.19162 27.290323 END IONS BEGIN IONS TITLE=CCMSLIB00016270140 PEPMASS=400.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=candoxatrilat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25) INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270140 SCANS=6305 41.038109 36.389053 43.017498 74.548965 55.018433 296.02774 55.055084 107.834198 55.059967 29.320822 57.035007 86.717979 58.064877 116.443459 59.049164 1293.775757 67.054245 478.104584 69.034294 231.668442 77.038826 358.832336 79.05426 4576.431152 79.063095 126.961487 81.070007 4320.169434 83.048759 21.627129 83.086639 118.951218 85.064301 43.072872 86.059593 102.770233 91.054474 1117.317017 93.032722 37.956814 93.069801 5437.344238 93.080795 109.495163 95.084679 212.708923 99.043961 66.570541 105.069229 407.596619 107.048347 157.956223 107.085815 5779.203125 108.080658 110.74839 109.064362 526.954834 109.101822 346.72937 115.053848 183.303818 117.070312 2425.739258 123.080429 175.459564 124.110062 41.275227 124.115311 24.098133 125.096588 64.614761 126.091469 2123.288086 126.103394 14.490744 127.075562 139.161072 134.097183 366.694672 135.080246 4279.105469 135.088898 37.354263 144.102142 1204.341187 144.111206 47.203869 150.091385 58.082886 152.106476 1339.661377 153.091064 1096.457397 162.092712 309.683594 163.075287 152.526459 171.102646 42.697315 179.107346 156.668961 180.101913 1927.559326 181.085434 38.171005 181.107941 69.204636 183.137268 93.975952 198.110443 209.806152 198.116531 79.207123 211.13295 907.160645 225.10968 51.703213 229.136505 38.24033 232.169952 47.404781 239.127243 132.807388 256.154327 262.384796 257.139374 68.568443 260.163727 712.9021 270.149567 72.404091 278.175507 3083.618164 288.148743 51.0686 288.160095 199.570465 306.165192 17.523081 306.170135 1125.702637 307.165771 31.713041 308.097534 10.114846 324.176422 52.42466 324.18158 1182.002075 324.20047 44.457375 325.175629 29.181686 354.226532 51.36343 364.21167 49.281952 382.221924 866.123962 383.218262 137.869446 END IONS BEGIN IONS TITLE=CCMSLIB00016270141 PEPMASS=382.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=candoxatrilat [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25) INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270141 SCANS=6306 157.699585 11.0 201.516861 11.0 680.102173 11.0 874.869934 11.0 921.360168 11.0 1265.638428 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270142 PEPMASS=281.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=120280-33-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1 INCHI=InChI=1S/C17H16N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-9,14H,10H2,1-2H3 INCHIAUX=IPASVSRDRRKZCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270142 SCANS=6307 39.022682 55.036388 41.03915 139.017456 51.023449 247.169647 53.038853 56.240826 63.023373 81.68074 65.038589 361.17804 75.021996 99.221771 77.039742 164.536469 78.033684 2732.47876 79.035698 26.753481 79.050247 75.131432 80.049347 1202.216431 80.05619 16.373159 89.038231 279.633118 90.033936 562.048218 90.046593 139.95607 92.049118 744.913208 93.057526 777.057983 96.044312 1335.16394 103.053909 277.813263 104.049515 429.138275 106.064728 239.454544 108.044029 157.806335 110.060074 49.307793 115.052788 378.011536 117.057571 3461.132568 118.027954 65.52243 118.065475 223.789658 118.074799 62.532772 119.050255 40.86438 120.044502 247.391907 120.079819 68.866104 122.060852 260.48996 127.053017 139.538406 128.048813 72.002716 129.070465 81.93428 130.040131 99.061592 130.06456 477.534424 132.044724 689.213501 132.081604 343.06366 134.095245 81.912384 136.07515 41.480736 140.051636 80.455833 141.058167 400.358307 141.073349 140.979309 144.041382 56.199154 144.055389 92.715233 144.079254 587.118408 146.025665 325.364624 146.059158 26.522015 146.097488 805.221619 147.066162 35.6166 152.050552 96.231171 154.055161 36.515736 154.065292 737.469116 156.041824 60.729889 158.060181 123.220329 162.091614 776.913696 165.046555 64.47683 168.067276 54.891476 169.075851 409.858704 170.057724 545.986023 179.060165 716.063721 180.068024 168.527039 181.075821 946.09613 182.059341 103.923157 186.09108 264.166656 191.059723 280.223663 192.068542 702.668884 196.063492 51.283955 197.070572 1563.549194 198.055298 81.332039 198.067017 22.565523 205.075302 192.861725 207.054596 594.82373 208.063232 2002.694946 209.070999 7013.334961 209.085953 101.880531 210.256424 21.136616 212.090286 181.566483 221.070984 844.186829 225.066147 4145.558594 225.074173 182.372467 226.074326 54.060951 234.078583 82.669029 239.081024 407.869507 249.100433 90.967049 263.119049 172.097473 281.118195 98.05983 281.128937 3227.501709 END IONS BEGIN IONS TITLE=CCMSLIB00016270143 PEPMASS=416.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eleclazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270143 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270143 SCANS=6308 39.022865 103.921425 41.039558 45.342167 42.033764 169.112289 44.050571 272.425323 54.034416 301.542389 56.049633 2676.24707 66.033676 2870.401123 68.049477 586.920715 69.045448 196.555252 78.033562 321.851074 80.036407 271.252197 81.04493 6998.562012 81.055382 169.40036 82.04351 158.504044 83.060478 696.115906 91.054306 74.249313 92.035812 78.499977 92.048943 964.249451 93.044762 12575.806641 93.879326 46.963749 94.045135 272.193848 94.052551 13426.78418 94.062233 215.903549 107.060455 6093.035645 107.071945 132.67511 108.055122 1975.918945 108.077995 67.637718 109.076012 3324.760498 110.071167 2931.244629 111.055374 2145.550049 117.045006 163.270981 119.044914 67.641518 119.060349 8476.40625 119.06871 111.87413 119.074593 198.011902 119.087296 88.373398 120.039986 118.348457 120.055557 17140.986328 120.090546 39.918129 122.071465 1106.494507 122.465897 25.772345 132.055542 122.475502 134.03598 82.870003 134.070877 2332.756104 136.048019 97.869705 136.067474 47.447037 136.086823 29928.955078 136.101303 321.50592 136.292908 10.09439 152.064987 77.929222 162.064468 445.259308 165.068832 237.204803 171.059067 47.175488 185.076782 93.243652 195.082901 65.784233 251.072739 124.248932 253.048141 229.773376 267.059875 61.590275 279.056519 91.946884 279.063599 135.205322 281.070984 41.186916 281.07959 481.629272 282.04776 52.703533 291.061279 323.602325 306.07193 161.88736 307.058319 102.400696 309.069733 398.949402 323.07431 89.215752 336.085724 44.939564 345.086548 138.458115 370.113434 258.013428 371.097717 246.347565 388.125885 274.268463 398.111755 3120.434326 400.024597 51.300194 415.30188 84.752144 416.122589 14105.095703 416.148285 55.903469 416.303894 55.87112 END IONS BEGIN IONS TITLE=CCMSLIB00016270144 PEPMASS=265.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mianserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1 INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3 INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270144 SCANS=6309 58.065174 482.537872 58.069588 80.966301 77.037689 80.347939 79.053528 139.720657 91.054192 308.978027 105.070305 211.824585 115.055939 86.369087 118.06559 177.227585 144.082306 145.575058 146.095352 69.596405 161.107788 83.197731 194.096634 61.994907 206.096649 68.104729 208.111771 331.635956 222.131592 55.438129 265.169617 182.384064 END IONS BEGIN IONS TITLE=CCMSLIB00016270145 PEPMASS=481.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Raltitrexed [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1 INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28) INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270145 SCANS=6310 140.01741 120.111557 173.071243 1072.035034 308.083984 221.883362 312.081055 401.785065 352.075439 266.454132 END IONS BEGIN IONS TITLE=CCMSLIB00016270146 PEPMASS=459.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Raltitrexed [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1 INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28) INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270146 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270146 SCANS=6311 70.994881 397.462982 104.048927 194.379822 105.05777 545.569946 112.020447 216.30722 114.035439 140.925003 132.044067 2732.570312 140.016556 9205.667969 142.011673 183.923492 173.070679 50845.464844 173.086578 360.197571 173.181931 15.637991 173.926804 14.170193 174.043793 34.367447 174.424835 40.007206 243.058655 434.526489 284.079041 67.295372 284.088043 161.951141 312.080322 14939.102539 312.13028 76.354019 313.06424 61.770145 314.076813 644.598328 END IONS BEGIN IONS TITLE=CCMSLIB00016270147 PEPMASS=481.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spirofylline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c2c(ncn2CC(=O)N2CC3(CCN(CCc4ccccc4)CC3)OC2=O)n(C)c1=O INCHI=InChI=1S/C24H28N6O5/c1-26-20-19(21(32)27(2)22(26)33)29(16-25-20)14-18(31)30-15-24(35-23(30)34)9-12-28(13-10-24)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3 INCHIAUX=DSRGPEAMMDAUGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270147 SCANS=6312 42.034351 142.354568 51.022614 245.752258 67.054161 164.502121 77.038071 5496.064453 79.0541 8602.458984 79.062675 145.961639 84.080132 478.09256 91.054657 146.003082 93.059166 80.854195 94.063812 115.974983 95.051041 151.801697 95.070625 89.531364 96.080734 2520.957764 98.095955 138.647491 102.512627 13.438092 103.054214 5611.405273 103.063866 151.892746 104.950638 57.604416 105.033669 78.463493 105.046165 120.014244 105.053619 63.409706 105.060577 49.366817 105.070023 101794.0625 105.082726 1977.367188 105.216789 25.009081 105.367592 127.520386 105.374077 96.761108 105.62458 36.306339 105.665024 38.887978 105.672302 22.728298 105.83078 19.95554 105.907143 27.138706 105.958687 32.916496 106.049728 121.276672 106.129707 15.315677 106.143227 25.411169 106.210625 16.714849 106.230049 26.80097 106.309914 21.937637 106.351051 16.308552 106.44146 12.553996 106.613724 36.405598 109.040916 230.085938 115.055435 50.787174 117.070282 315.748138 124.075211 99.044975 134.09668 3186.292969 136.049225 153.728989 139.088303 124.038948 146.094955 332.149445 154.061157 55.517132 157.098694 89.015503 169.096466 1376.235107 181.071274 101.860748 186.126938 214.582581 193.07222 3223.439453 193.082687 17.13072 200.143448 1541.797119 200.170578 38.284721 207.090424 77.983513 217.169678 104.615585 218.154114 113.9729 219.15921 71.55043 220.081375 431.468262 221.0672 2335.404053 221.084854 202.709412 238.094528 78.281494 239.153641 64.249619 240.160416 55.735569 257.168213 39.088501 261.15918 6834.962402 286.129242 33.621948 301.149048 153.281555 301.158997 171.311569 304.140625 2400.508789 304.163818 57.500626 315.157867 50.847141 325.128479 191.374466 326.136383 38.135254 333.167877 217.344757 334.172882 34.423767 345.160858 33.029713 345.16925 91.316391 348.129822 45.406967 389.158081 1860.908447 419.217102 393.109772 420.201111 479.272156 420.225403 52.753971 421.206299 174.413406 437.230286 7584.991699 440.441589 12.200991 452.194641 62.104301 481.218781 13455.693359 481.24292 82.489967 483.91452 15.6703 END IONS BEGIN IONS TITLE=CCMSLIB00016270149 PEPMASS=267.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=136831-48-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C=C(C#N)c2cnccc2)cc1 INCHI=InChI=1S/C16H14N2O2/c1-19-15-6-5-12(9-16(15)20-2)8-14(10-17)13-4-3-7-18-11-13/h3-9,11H,1-2H3 INCHIAUX=DBGZNJVTHYFQJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270149 SCANS=6314 53.038754 213.241013 55.018196 80.174477 65.03833 140.476578 78.033249 254.107834 79.041595 1589.536377 89.039703 78.580452 104.049973 1085.363525 106.066528 189.145966 140.049591 89.179222 141.069794 206.349625 151.053055 457.41275 152.064041 139.995926 153.056946 228.476578 154.065247 238.913239 155.072998 163.660553 166.065887 445.774628 167.073166 909.266602 168.06871 354.886627 179.06076 427.353699 179.072052 389.616638 181.075958 541.846375 192.066238 910.062805 193.075226 1764.394409 194.063217 126.83503 195.054398 148.17923 195.09201 857.106628 196.07515 710.431885 205.076294 2668.057861 206.06279 120.334686 207.067993 243.693146 208.063171 163.066528 208.073914 628.333984 210.056396 97.188728 221.070663 1550.289795 222.053009 140.038025 223.085968 6686.625488 224.069626 1954.256348 233.069962 1304.474121 235.087418 1878.630127 236.067596 116.094368 236.103302 62.50441 237.0672 125.542427 249.064835 859.236145 251.081726 18989.644531 251.099579 118.716904 267.113129 3972.538574 END IONS BEGIN IONS TITLE=CCMSLIB00016270150 PEPMASS=500.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAUROCHENODEOXYCHOLIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=BHTRKEVKTKCXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270150 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270150 SCANS=6316 55.054302 386.003876 67.054611 306.212158 79.053589 364.671173 81.069702 1109.149536 95.085686 420.78125 107.086487 1546.157227 109.10099 580.278015 119.084961 727.487915 121.100914 1118.297974 123.116364 98.155258 126.021736 2498.37915 135.116943 384.009644 147.116699 358.473877 149.132919 582.249756 157.100952 77.626808 175.11055 206.884293 175.148163 257.556427 177.127625 472.784973 185.13327 108.580521 189.164307 107.425262 191.143509 111.701065 201.164429 1169.994873 215.177109 539.699158 243.213135 113.39151 321.255402 347.935394 339.268829 1473.508301 464.283508 767.958191 END IONS BEGIN IONS TITLE=CCMSLIB00016270151 PEPMASS=522.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAUROCHENODEOXYCHOLIC ACID [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=BHTRKEVKTKCXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270151 SCANS=6317 33.286282 11.0 95.086037 108.0 131.993271 22.0 148.004974 1078.82019 150.00029 169.0 150.007156 112.0 361.249359 134.0 486.265228 349.0 1138.151855 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270152 PEPMASS=482.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAUROCHENODEOXYCHOLIC ACID [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=BHTRKEVKTKCXOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270152 SCANS=6318 67.052483 87.019791 109.100395 86.60186 339.267548 69.797867 END IONS BEGIN IONS TITLE=CCMSLIB00016270153 PEPMASS=333.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Spectinomycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3 INCHIAUX=UNFWWIHTNXNPBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270153 SCANS=6319 42.033714 22.416523 43.041996 45.761269 56.049622 76.047035 58.065414 843.682678 86.059822 1676.430054 86.065926 22.790552 117.569077 13.065499 120.080185 21.42206 130.063309 17.754833 233.095428 31.735397 248.111145 25.12841 248.118149 762.660217 248.125183 46.921844 274.13385 489.150146 274.176422 19.928282 275.127258 22.457188 305.17511 244.312286 306.169159 19.039236 306.182892 19.154119 333.171875 119.350464 END IONS BEGIN IONS TITLE=CCMSLIB00016270154 PEPMASS=454.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DW-1350 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(C(C)C)s1 INCHI=InChI=1S/C25H31N3O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29/h7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28) INCHIAUX=JDXVNCOKDAGOAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270154 SCANS=6321 119.059525 161.695267 147.055588 143.797134 234.095093 89.109024 394.156708 135.193481 421.184784 78.545128 436.208862 612.060547 437.188599 115.208664 END IONS BEGIN IONS TITLE=CCMSLIB00016270155 PEPMASS=403.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oxprenoate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3(O)CCC(=O)O)C12 INCHI=InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28) INCHIAUX=DNHCHRGCTVRAFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270155 SCANS=6322 39.02264 108.460579 41.039032 234.027008 43.018089 316.358215 43.054249 178.961151 55.01828 455.421356 55.054054 777.803345 57.07029 95.440224 67.054192 1354.1698 69.069702 705.576721 69.089874 66.838493 71.049919 192.240555 77.038223 354.399933 79.054222 1240.54895 79.060692 59.402729 81.069794 1917.753052 83.048676 809.147095 83.084579 136.447693 85.065041 123.572365 91.054092 1182.785034 91.058594 93.909508 93.070099 2650.033447 95.049187 368.645996 95.085274 1304.925659 97.064636 16690.933594 98.108406 51.897659 101.023293 87.731834 105.069962 3563.679443 107.049034 334.542542 107.085678 2306.239014 109.065086 1515.624512 109.101341 808.016907 111.044296 315.142365 117.069283 368.428619 119.085587 2920.301758 121.064964 777.808411 121.101471 1208.363892 123.080376 1239.278198 123.117432 354.066711 129.069336 336.314362 131.085251 545.079956 133.100449 1240.783081 135.080948 625.657837 135.117676 565.605652 137.095734 219.238327 137.137283 80.530807 142.07782 56.083557 143.087006 477.412628 145.101242 637.865479 147.080566 705.672241 147.116333 615.744812 149.094528 305.96579 149.130936 321.619049 151.112183 1244.259888 153.093109 85.502701 155.084122 78.440666 157.100922 357.344482 159.084488 100.126007 159.117355 610.003052 161.096085 250.795944 161.133102 773.919983 163.111801 352.245209 163.147903 171.059662 165.091934 478.699707 167.106903 308.780182 169.1008 102.908081 171.118759 240.327469 173.131516 315.862915 175.11235 226.927017 175.148331 368.018158 177.162506 95.439308 179.107361 799.052673 179.14357 252.535645 183.117477 73.130424 185.132965 226.841614 187.109818 128.229584 187.149368 63.524651 189.163162 72.87429 191.141891 512.604736 191.178436 75.665207 193.122742 56.158798 199.148804 412.677795 201.128967 199.051559 201.165359 344.588226 203.142105 156.878632 203.176743 129.411209 205.158707 306.458954 207.141754 63.521923 211.149445 177.158966 213.164917 262.366058 215.143036 171.523483 215.180984 218.359238 217.122803 169.469376 217.154358 287.854767 217.160095 236.388138 219.174606 743.156494 224.154236 56.115555 225.127548 75.145676 229.158646 65.19735 229.19725 52.629803 231.171844 103.993721 235.170013 104.830032 243.174911 128.899979 244.21669 57.242935 245.190491 82.098206 251.174911 136.54512 253.192581 115.504723 261.184998 108.321548 265.197144 60.839119 269.224579 119.97625 271.207458 93.207115 281.185333 71.082985 283.205505 50.22118 289.184448 53.288002 289.214935 344.184509 291.210449 87.991608 297.218872 56.288898 305.227631 60.700253 309.221039 178.137985 321.260437 110.421707 325.215576 56.691704 325.253113 234.060638 327.232269 138.898758 339.268494 356.729309 349.25473 522.113525 367.264435 1234.523804 385.267426 82.779228 386.268585 52.002975 403.284424 621.983582 END IONS BEGIN IONS TITLE=CCMSLIB00016270156 PEPMASS=438.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eleclazine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1 INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2 INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270156 SCANS=6323 139.092834 85.0 1023.642151 11.0 1262.545532 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270157 PEPMASS=364.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LIBENZAPRIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O INCHI=InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26) INCHIAUX=AXTCRUUITQKBAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270157 SCANS=6324 56.049553 127.904724 84.08094 1005.330017 118.065414 130.066238 190.086456 108.747009 672.714661 10.488328 END IONS BEGIN IONS TITLE=CCMSLIB00016270158 PEPMASS=484.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lecozotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1 INCHI=InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3 INCHIAUX=NRPQELCNMADTOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270158 SCANS=6325 39.023136 38.642742 41.038731 161.001205 56.049286 255.913956 67.039322 84.222 70.066368 196.027008 75.022957 121.804352 78.033791 452.441559 84.081047 343.109955 92.048676 114.341614 95.06102 55.648533 98.096558 1574.126343 102.033661 2207.255859 102.042442 71.451691 107.060867 53.030918 119.060478 1721.372803 120.044632 860.716125 122.060493 85.454872 129.04454 2800.959961 129.053268 112.687096 129.060364 10.080661 129.991287 124.060143 129.998169 27.408167 130.028778 60675.015625 130.360901 74.615929 130.367218 47.636066 130.791824 16.402096 130.814865 33.272774 130.850357 14.099742 131.098969 31.959745 131.150955 40.117111 131.164368 12.866055 131.434235 50.151325 131.624039 19.775402 133.075836 1738.485596 134.090424 48.948925 142.065277 95.455681 149.060577 68.946709 162.054428 153.119202 169.076187 5078.837891 170.058594 22.668797 170.311966 16.038691 178.085297 273.655609 190.086182 435.162598 218.105087 599.141174 220.124252 89.478958 221.128174 68.018539 222.134064 36.793034 232.122223 63.091202 261.158508 1649.71521 264.112885 36107.152344 264.131683 176.37738 264.662964 23.33803 264.850128 12.381318 265.128906 95.158012 265.134857 84.019753 265.248199 22.467373 265.2836 24.499744 265.997131 30.105532 266.108551 40.012726 484.22998 486.812592 END IONS BEGIN IONS TITLE=CCMSLIB00016270159 PEPMASS=513.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Umespirone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C INCHI=InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3 INCHIAUX=BXNRTMZZILHVNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270159 SCANS=6326 44.049679 285.245361 53.038395 50.163666 55.054333 746.820679 56.049534 149.280334 58.065304 156.611404 68.048798 36.628571 69.069855 236.953339 70.06517 851.151123 72.080605 196.586731 77.03804 147.536041 82.065125 38.889492 83.049118 7832.946289 83.05883 69.492195 83.062187 32.184933 84.080612 274.483063 84.085724 36.425808 86.021568 36.080124 91.053917 414.49881 93.032013 49.736423 93.069519 115.697403 94.065048 677.417114 95.048592 124.306641 96.080727 125.369926 97.064598 105.203781 97.088951 61.461285 98.023781 29.993845 98.096313 1319.85498 100.03878 34.541992 103.051826 33.154793 106.064682 129.21196 107.051865 48.331173 107.082619 31.900618 108.056671 58.418488 109.065002 33.813026 110.0951 42.834316 112.006561 41.416656 112.076462 51.277451 114.090897 67.356667 117.057457 192.948257 118.065262 2262.25415 120.044395 3258.963623 120.053444 80.464554 120.059341 51.265919 120.069069 34.932373 121.044525 106.433426 121.064392 300.366882 122.096794 95.956009 123.04361 113.138214 123.066109 93.922165 123.079384 40.63866 124.076744 102.157257 125.120514 38.787746 126.09285 48.255669 132.079453 87.491402 133.053574 176.368729 133.088928 54.122395 134.059525 616.829163 134.065735 45.149765 135.067734 511.256012 135.075165 89.573494 136.075592 633.665466 140.069946 277.821564 142.086151 503.695312 143.04364 44.442074 144.081055 28.367163 146.093292 38.531456 147.104843 57.862095 148.074875 280.071198 150.091064 7380.960938 150.101761 152.884628 150.109009 35.88546 151.083817 35.924625 152.033646 35.027168 154.088943 61.188297 156.136902 39.314224 162.091293 243.868332 164.107422 85.743179 168.065002 526.347595 168.07225 33.518963 176.093246 63.323677 176.106232 116.582069 178.122559 78.851158 182.080933 536.203552 185.092255 123.885742 189.103012 38.980377 190.109909 1098.014771 191.108566 44.438843 191.125229 39.34235 193.133041 180.54538 194.137604 55.289677 196.132446 175.537231 196.137085 26.685738 205.133179 151.49321 211.072205 163.907761 224.129364 522.881775 225.086731 556.427368 237.088028 116.943489 247.18335 43.273399 267.134186 367.81778 279.131531 98.336945 279.135864 101.946121 321.181183 513.355286 350.20636 171.332825 350.218964 36.113728 364.223236 2409.101807 364.247833 44.792603 366.235046 33.916061 378.234253 51.468231 378.247528 29.7153 390.238861 76.710869 511.29068 424.588989 512.598755 30.737062 513.083069 27.521172 513.219666 27.101408 513.265015 89.748589 513.271301 46.984688 513.28717 176.502625 513.307068 43588.558594 513.333191 432.028839 514.13916 31.679256 514.276978 55.463276 514.290833 61.461983 515.306885 112.487503 END IONS BEGIN IONS TITLE=CCMSLIB00016270160 PEPMASS=338.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ezutromid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)c1cc2c(cc1)oc(-c1cc3ccccc3cc1)n2 INCHI=InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3 INCHIAUX=KSGCNXAZROJSNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270160 SCANS=6327 51.023579 336.521393 53.002537 265.962067 63.023666 343.737274 64.030563 1070.621826 79.017899 980.955078 92.025597 3042.98291 92.041695 51.675945 108.021042 157.786926 127.053909 1462.280884 140.062515 309.363586 145.06546 506.066528 153.059357 168.664246 154.062637 671.382935 155.049332 5088.128418 155.988403 36.645279 189.072998 229.056015 190.078323 66.91243 204.075592 104.931396 216.079926 1103.99353 227.071075 128.759079 244.074921 297.595642 244.531219 91.88176 244.548416 30.702179 245.010773 56.210247 245.039841 93.309525 245.083954 67480.0 245.283218 109.278854 245.548355 76.271591 245.896988 11.366425 246.062805 61.461262 246.232056 10.633575 246.314957 35.278854 246.386444 24.297821 246.464554 34.751816 246.581238 36.534302 259.099854 54.255447 261.079468 481.007843 277.074097 166.202988 293.05191 1101.476929 310.05307 26224.029297 311.08255 57.919693 338.047943 104.416061 338.084686 38520.859375 338.105621 273.422791 338.621094 14.099274 339.103363 82.782486 339.537781 28.018967 340.097504 38.595642 END IONS BEGIN IONS TITLE=CCMSLIB00016270161 PEPMASS=459.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(-)-Epigallocatechin gallate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 INCHIAUX=WMBWREPUVVBILR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270161 SCANS=6328 55.017853 133.049423 65.038025 519.377075 68.997398 285.416656 79.018333 365.987396 93.032951 223.124619 95.048141 142.578491 97.028732 207.474106 99.008377 98.962883 107.012543 81.692635 107.048714 107.301079 111.043701 145.157715 121.028206 520.640137 123.043465 905.677429 125.023613 826.98645 127.039009 51.075871 135.044876 111.705635 139.014389 83.493294 139.022659 39.244701 139.029068 112.637512 139.038803 23628.810547 139.054031 162.874954 143.033646 215.868835 145.028885 100.728951 151.038864 1712.297241 153.018066 2498.013184 163.037643 906.107239 177.054596 109.158134 181.049683 153.553558 205.051147 91.403084 265.068756 61.671856 289.070526 238.771774 END IONS BEGIN IONS TITLE=CCMSLIB00016270162 PEPMASS=481.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(-)-Epigallocatechin gallate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 INCHIAUX=WMBWREPUVVBILR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270162 SCANS=6329 21.920547 11.0 68.207855 11.0 91.727997 11.0 98.490936 11.0 101.785049 11.0 109.782959 11.0 150.347168 11.0 236.134552 94.0 289.069702 82.0 351.552185 11.0 374.094543 11.0 542.33551 11.0 575.49707 12.0 596.805359 11.0 659.016357 11.0 737.234619 11.0 751.305664 11.0 957.089905 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270163 PEPMASS=355.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Iclaprim [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1 INCHI=InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23) INCHIAUX=HWJPWWYTGBZDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270163 SCANS=6330 43.029858 669.338745 54.033325 153.090195 55.05603 322.203094 60.055759 1984.549927 65.037788 160.225128 67.053497 258.871918 68.036858 254.868683 68.040688 274.298523 77.038742 519.034424 79.054131 684.57428 81.045044 2844.653076 81.056152 122.120262 85.05088 195.967499 91.053932 237.466324 94.040291 246.261765 96.055344 122.406548 107.047279 181.102814 107.057755 107.200188 110.058563 1805.368042 114.046234 137.222153 115.054329 150.470886 123.043434 153.180099 123.066811 7155.991699 124.065132 119.433617 128.062424 327.088593 131.085968 152.387878 133.064377 112.007812 135.066956 583.995911 137.081924 372.979828 141.058212 102.547241 141.069672 1247.587402 145.064621 136.77327 147.043915 104.705696 147.065414 287.601166 148.074371 696.622742 149.081512 892.183716 151.097534 164.754898 152.062439 540.77179 155.085556 527.825012 156.082901 116.936127 157.061066 59.146801 159.079987 403.930939 159.090271 154.046005 161.08226 426.421356 163.098022 361.936798 165.068039 306.729736 167.07045 398.307831 167.086899 229.59877 169.065491 683.796204 169.077103 111.057983 173.083755 118.826859 174.089478 186.285172 180.057205 232.210831 181.064346 649.437378 182.074097 438.377472 184.088715 1181.319946 185.095596 1222.961548 187.074951 255.209976 187.097656 766.995239 189.070602 88.185997 191.068527 153.074097 194.070007 102.575249 195.080872 234.139725 197.060226 401.628479 197.079849 145.226151 197.097076 155.943985 198.062683 411.907715 198.068054 283.589233 199.075943 349.911133 201.090088 271.616425 201.113434 593.154114 203.070221 120.127739 204.077774 263.270752 209.049911 121.576889 212.084763 427.992065 212.102142 104.674156 213.090897 2629.211426 215.069092 967.336914 217.085831 117.726341 220.075607 98.001259 227.090714 312.93454 229.072891 227.813889 230.093307 954.480408 231.068146 106.199326 233.103241 130.766068 234.08931 165.348648 236.105347 332.602173 237.090744 102.411163 238.084625 204.888321 239.093185 210.007401 240.067566 353.557556 242.079391 996.347412 245.06575 50.750771 245.105316 92.101723 245.117004 2715.087402 249.077606 182.068039 251.129791 172.662338 252.102173 226.472565 254.080185 577.199097 254.093674 195.758591 255.088165 1394.655151 257.102539 268.781525 258.073975 579.371338 261.09729 349.596497 263.092377 363.982788 264.10141 546.98584 265.148499 159.751938 267.088135 257.837524 270.100586 282.087555 271.083588 517.324646 272.089874 1012.036072 273.098083 1990.889648 275.114136 726.249451 277.13089 388.278503 278.089172 130.011932 278.120239 70.372406 279.085663 309.390167 280.097595 690.71991 280.117859 238.585526 281.105286 1021.50354 282.117004 138.470459 284.089996 127.90741 285.098053 1266.777954 287.112976 1825.881958 293.10733 238.83992 293.138458 315.540802 294.147064 522.235596 295.119324 211.155502 295.145813 129.555862 296.129028 1005.761597 297.097717 469.030121 297.123932 146.582474 299.113678 783.519592 305.116119 247.056229 305.142395 116.886681 307.116425 282.795929 309.134949 364.802032 310.143524 353.643005 311.114288 644.036987 311.14798 792.519348 313.12851 377.36908 313.153809 574.12323 321.133636 1010.922363 322.117706 126.727974 322.140686 1207.552368 324.121216 406.813446 325.129517 3249.529541 339.145355 4144.570312 355.176575 9452.797852 355.199921 113.344353 END IONS BEGIN IONS TITLE=CCMSLIB00016270164 PEPMASS=581.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP3026 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1 INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34) INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270164 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270164 SCANS=6331 52.233948 36.729046 55.054604 397.12146 84.080788 51.83054 101.107735 243.097305 119.060867 59.566227 123.013702 21.922884 124.02108 40.006699 134.059128 30.072477 140.0168 77.997551 142.011765 55.848343 146.071091 63.048759 150.023819 22.796476 165.997192 157.776688 166.020187 71.675713 173.084244 79.3936 175.074905 73.596268 186.077911 86.50161 186.090485 24.577425 188.108963 38.597561 193.031647 45.578083 211.063385 19.065832 215.10524 43.83025 228.113388 158.037979 230.126343 90.954254 230.140335 22.539591 240.105942 22.73638 257.137451 97.350288 271.17334 18.035536 291.108063 18.755968 300.143463 33.356895 331.156921 22.56279 343.155426 23.89489 343.167358 537.692627 343.175751 27.254232 345.144501 83.804626 347.162994 61.554916 355.176971 62.568287 356.178894 28.930201 359.098602 14.385785 371.160492 19.27936 373.183777 32.28978 374.184235 312.113647 375.193634 854.221863 376.187073 61.727531 390.124207 179.23671 390.143158 71.058411 394.125488 34.614922 395.115784 29.617744 403.126923 58.242565 403.13324 27.686768 417.239655 100.661743 421.14444 3204.46167 421.172546 15.443595 423.126556 20.261957 423.143097 68.771172 427.154327 136.914398 437.164276 211.587204 439.156433 525.903503 439.186096 23.88213 440.148895 39.717087 453.17041 86.984856 466.177643 53.086472 466.181946 62.489475 479.188049 31.633951 480.192139 18.08539 481.046051 41.152061 481.098877 28.160494 481.15921 28.478249 481.173767 25.003611 481.180176 87.497154 481.201477 22662.583984 481.227325 188.902344 481.409882 17.251371 481.962769 20.430983 482.715424 15.656952 482.752716 12.06091 482.808105 22.273703 482.90506 12.596676 483.184418 23.613466 483.226074 61.565945 483.611206 20.603569 483.779205 16.460546 524.246338 11.480674 581.261047 23.487396 581.280396 71.058426 581.301941 3948.344727 582.297852 47.84539 582.344971 10.816655 583.300171 249.976425 END IONS BEGIN IONS TITLE=CCMSLIB00016270165 PEPMASS=408.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=S 16924 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CC1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1 INCHI=InChI=1S/C22H24FNO4/c23-18-6-4-17(5-7-18)19(25)14-16-8-9-24(15-16)10-11-26-20-2-1-3-21-22(20)28-13-12-27-21/h1-7,16H,8-15H2 INCHIAUX=DXBFVLGYPFUTEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270165 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270165 SCANS=6332 58.065083 50.499935 234.130829 105.701302 408.157043 229.161026 END IONS BEGIN IONS TITLE=CCMSLIB00016270166 PEPMASS=328.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clofibride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 INCHI=InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3 INCHIAUX=CXQGFLBVUNUQIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270166 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270166 SCANS=6333 39.023109 54.328949 41.038662 192.670288 44.049496 137.799637 56.013626 321.444763 56.018299 56.811722 69.033623 169.333191 72.029411 46.541229 72.035179 25.704382 72.044449 42858.402344 72.050201 67.33313 72.054489 424.753052 72.111389 17.836775 72.29084 55.515991 72.295784 50.809906 72.826935 23.249012 72.915871 31.193186 72.962006 30.053541 73.041573 112.416519 73.054642 36.160713 75.022102 148.525757 76.028595 53.727879 77.038818 105.066498 86.096596 49.889603 93.032921 196.450485 94.041901 111.467781 105.070129 396.980438 107.04866 57.703148 110.999977 951.938599 111.006996 43.067066 112.995338 48.368084 113.015373 52.326664 114.02784 31.752609 114.039528 12.215681 114.059189 40.035152 114.091362 43979.789062 114.104492 339.918549 114.771103 22.902382 114.83168 20.471008 115.417107 16.389799 125.014458 55.738365 129.010223 1162.015381 129.019867 33.955536 131.006699 51.332523 132.100677 98.774529 139.005386 259.880707 139.018097 36.537365 141.010345 650.370605 141.044479 122.517555 169.041168 813.843628 169.054901 41.277988 171.037003 76.037315 END IONS BEGIN IONS TITLE=CCMSLIB00016270167 PEPMASS=523.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefoselisum [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1 INCHI=InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32) INCHIAUX=ZINFAXPQMLDEEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270167 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270167 SCANS=6334 84.057854 223.17775 85.010376 53.328739 97.012093 113.815498 100.014511 67.581024 107.06102 73.487167 110.070419 90.107162 112.019417 412.828461 121.040497 61.373379 125.003838 697.112732 128.081894 1456.586182 128.094101 12.972458 139.031906 294.759979 140.014999 181.88382 140.998611 94.572197 156.022644 276.418518 167.028 846.899475 169.024338 70.404121 209.014252 45.364788 211.029556 178.733322 324.05246 129.131577 END IONS BEGIN IONS TITLE=CCMSLIB00016270168 PEPMASS=261.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fenspiride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18) INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270168 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270168 SCANS=6337 51.023033 445.854523 59.88736 82.183228 67.054787 111.350609 68.048935 282.7211 77.038536 8433.242188 77.04509 110.494003 79.038239 90.896439 79.054199 12730.310547 79.06443 121.872536 82.065636 596.485901 84.08017 220.318741 94.065704 113.673294 95.049965 451.501892 96.080963 2596.550537 103.054222 8398.44043 103.064751 104.529892 105.044968 288.972076 105.06974 46054.082031 105.081619 129.992111 105.726639 56.470104 106.093872 20.772913 134.09404 217.721008 135.099625 118.673294 139.088745 107.645447 169.097382 1391.167114 200.143188 224.063736 217.169937 78.187256 232.132812 245.422302 261.160156 5182.111816 END IONS BEGIN IONS TITLE=CCMSLIB00016270169 PEPMASS=374.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Deferasirox [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1 INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270169 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270169 SCANS=6338 39.023994 185.958405 53.038853 506.609375 55.019199 70.519882 63.022957 366.257233 65.038582 4326.978027 65.043762 112.012924 68.014503 91.624336 75.023384 78.647598 77.038643 398.676086 78.034035 165.825119 78.04628 859.154724 80.049431 3970.2771 81.033531 1715.836426 90.033638 2174.774902 90.040871 66.976311 92.025047 111.65052 92.049759 3126.100098 93.032928 556.79126 102.033325 234.652969 103.019783 283.998108 104.050629 189.781143 105.033699 224.111221 105.043846 70.152458 106.027565 57.155258 106.041496 535.352844 108.044228 7450.239258 115.054054 753.939636 118.029137 783.881775 118.051559 236.596573 118.056664 118.481941 120.044403 4887.493164 121.028633 703.644653 121.039589 125.251495 127.053955 184.979126 128.061707 462.601349 129.070145 650.13678 130.041046 392.670868 135.057541 194.07872 136.039398 2946.857422 136.048935 23.805571 136.059769 19.606937 137.046524 20.862656 138.054871 62.242836 139.054443 247.036591 140.048248 26.270658 141.070297 44.250034 145.064667 72.496552 147.04248 83.84697 148.03804 317.235443 149.036438 259.017059 152.061539 390.295624 154.060013 54.095016 154.074844 197.605072 155.05925 97.431221 156.082001 427.852417 162.042908 56.825371 165.069855 142.457687 166.064987 976.139587 168.067017 210.049301 168.08255 123.005737 169.07933 84.299934 178.062973 35.264973 179.060059 78.625198 181.058853 115.478676 181.064774 602.718323 181.073196 255.663437 182.059174 82.127022 182.083694 1022.891785 184.074829 472.233887 192.069901 61.164028 193.076843 27.576283 194.06015 59.516834 196.077621 222.329346 199.072327 53.550755 209.07016 345.084961 209.086487 90.657272 210.07692 118.358604 211.065125 68.21244 211.07283 84.231392 211.085831 811.815002 224.071716 40.847115 225.078369 297.386963 226.08075 101.98764 227.073822 65.153328 227.082657 273.43222 228.073547 64.764626 237.065521 590.653198 237.074692 34.280544 239.054779 282.290863 240.064255 644.609558 253.07019 61.777767 253.086426 49.433235 255.070602 35.909313 255.077927 665.749084 327.101562 56.289566 331.098724 67.547119 331.104736 16.485645 331.110199 285.895996 331.125732 11.440112 346.118591 1171.185059 356.103485 296.02887 374.080231 182.395981 374.114105 72942.492188 374.136993 1529.00708 374.642944 17.013924 374.674438 39.835331 374.686646 49.241711 375.097321 245.683716 375.319092 14.805044 375.35675 56.317242 375.446045 29.287519 375.929962 36.06036 376.008423 33.282677 376.577057 29.477812 376.609344 32.929401 376.752625 47.505859 377.71048 21.419403 END IONS BEGIN IONS TITLE=CCMSLIB00016270170 PEPMASS=311.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cannabinol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCc1cc(O)c2c(c1)OC(C)(C)c1c-2cc(C)cc1 INCHI=InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 INCHIAUX=VBGLYOIFKLUMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270170 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270170 SCANS=6339 39.023495 142.075272 41.038754 254.414856 43.018063 62.341396 43.055099 225.199921 55.054081 175.55481 69.033539 57.666729 91.053665 148.882996 105.069206 72.149956 117.071434 54.133675 119.0466 70.222382 127.054253 100.37558 128.062225 293.927155 141.068649 45.2995 153.069748 56.284439 156.092621 102.157059 165.069656 225.615662 167.085144 149.548111 168.056366 100.724312 178.008362 27.446184 179.083954 253.11882 180.094177 136.097244 185.094467 59.331833 190.078262 229.823013 195.116089 553.418701 199.113922 62.379662 205.10173 524.126221 207.079605 62.572132 208.08812 608.653625 209.129272 75.951973 213.091339 213.524338 213.128128 124.852921 218.107529 93.231323 219.116547 208.800537 221.096893 90.922501 222.104538 639.633789 223.111374 1904.576172 225.092865 95.834984 237.127182 145.848145 238.100006 151.916794 241.121506 446.408813 271.169189 54.015865 275.178802 105.625229 293.186981 42.830315 295.168396 256.005463 295.1763 52.41489 311.202637 110.617294 746.97522 10.795526 END IONS BEGIN IONS TITLE=CCMSLIB00016270171 PEPMASS=556.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tiapamil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCC2(c3cc(OC)c(OC)cc3)S(=O)(=O)CCCS2(=O)=O)cc1 INCHI=InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3 INCHIAUX=ZROUQTNYPCANTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270171 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270171 SCANS=6340 58.065231 633.537476 69.033745 315.682037 70.065636 196.015518 79.054642 402.384644 82.040253 82.907265 84.081276 285.403137 96.081001 77.763016 103.054558 125.520439 105.06945 835.603455 109.063812 77.454514 111.080658 1819.15625 118.041374 184.302917 121.063683 342.239746 133.065582 651.181396 134.072006 657.688538 135.045761 85.662949 137.060104 133.79895 139.073624 66.015205 150.067795 2014.903809 151.081436 105.78373 159.079819 94.928947 160.088547 213.552185 164.082275 174.862213 165.051331 63.89999 165.090958 10968.757812 165.108536 159.491165 166.574203 31.04039 176.083984 166.535858 185.096436 83.467201 189.091476 423.455017 191.107468 743.815186 195.040894 47.576435 201.127869 170.548203 202.099213 115.455589 204.115784 289.097229 207.100586 667.510498 208.133026 620.214539 217.120529 316.576019 220.134064 151.868195 227.073654 98.840858 229.121765 234.117661 231.137817 493.509705 234.140167 56.68853 234.150497 586.690735 236.165421 586.647217 248.1651 101.81852 261.092529 33.460648 276.196106 773.184692 297.116425 287.023224 340.158386 1471.517944 386.231934 1591.091187 402.23053 259.68158 404.120789 328.670898 412.246826 57.489456 426.265442 534.882263 492.241333 3207.939209 556.204041 2203.575684 558.240662 20.587103 END IONS BEGIN IONS TITLE=CCMSLIB00016270172 PEPMASS=578.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tiapamil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCC2(c3cc(OC)c(OC)cc3)S(=O)(=O)CCCS2(=O)=O)cc1 INCHI=InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3 INCHIAUX=ZROUQTNYPCANTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270172 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270172 SCANS=6341 150.067688 166.328064 165.09021 680.87616 200.080948 148.449936 220.132401 107.314995 424.209503 913.828735 514.222168 192.491119 578.184021 289.356171 579.214722 84.129807 END IONS BEGIN IONS TITLE=CCMSLIB00016270173 PEPMASS=464.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD4547 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)n[nH]2)cc(OC)c1 INCHI=InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32) INCHIAUX=VRQMAABPASPXMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270173 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270173 SCANS=6343 41.039528 118.325294 58.065464 167.148926 77.038589 192.769028 84.080978 594.566101 91.054245 121.951813 98.094994 175.42247 105.033752 1569.802979 105.042046 16.264603 105.06942 107.737259 107.072578 69.529243 112.09803 150.468002 117.057892 78.593613 119.049461 83.674767 119.072815 3031.783447 120.079002 207.025513 121.063469 66.07708 132.044479 80.729355 132.083908 184.394699 134.059982 41.355244 134.09613 1395.979492 136.0504 42.317867 146.096451 129.177689 148.07457 95.258904 151.074203 67.646706 160.074478 252.271362 174.127136 139.882263 189.138855 52.916412 191.154114 657.21991 217.133438 12764.856445 217.152008 62.801056 274.117828 39.902977 446.259247 156.886871 464.269928 277.37561 END IONS BEGIN IONS TITLE=CCMSLIB00016270174 PEPMASS=386.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=S 16924 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(CC1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1 INCHI=InChI=1S/C22H24FNO4/c23-18-6-4-17(5-7-18)19(25)14-16-8-9-24(15-16)10-11-26-20-2-1-3-21-22(20)28-13-12-27-21/h1-7,16H,8-15H2 INCHIAUX=DXBFVLGYPFUTEZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270174 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270174 SCANS=6344 41.026661 64.994217 42.030529 72.11071 44.050488 119.082802 51.022621 26.911999 56.049847 1114.801147 57.03418 30.564373 58.065277 3863.513184 67.054512 210.440506 68.049866 2367.665283 68.055412 88.07827 68.05938 93.546677 69.057365 5648.953125 69.064713 144.729828 69.070427 55.738705 77.038338 180.791443 79.053856 211.286697 80.049873 66.498215 81.057663 53.458073 82.065735 279.015259 91.054779 69.186356 94.06472 530.596802 95.028893 789.804443 96.080849 3229.99707 96.086349 13.541585 97.044052 89.16227 103.05545 142.534607 105.069733 229.978149 106.063652 25.720249 107.012772 103.513687 107.049294 333.369171 109.044868 861.862488 109.083176 29.369951 110.095932 71.340004 112.113014 90.475639 113.040634 42.355198 115.054001 55.309666 121.046745 141.699753 122.964775 26.769712 123.024086 8191.350586 123.033035 389.92865 123.036934 193.699539 123.043762 225.63623 123.059731 66.645851 125.040466 65.326736 127.054016 76.26326 133.063477 28.180847 135.048325 61.000168 135.059814 525.246643 145.046051 51.562611 146.052277 91.521812 147.058823 334.889893 149.03952 82.820786 149.075851 236.322021 151.038864 149.691711 151.055283 55.247463 152.06459 56.658283 153.069641 94.686043 161.058624 44.846973 162.083313 12.76437 163.056564 327.204529 163.092163 157.871552 165.053192 144.697906 165.072205 67.920815 173.076706 265.60025 177.071243 508.826141 179.070679 1196.005981 179.088898 19.381388 190.101929 33.634998 191.088531 284.241638 208.098679 76.051971 208.112106 133.418411 216.118408 358.720215 220.110123 103.326607 233.885895 32.85371 234.120377 41.092796 234.128952 16355.771484 234.145767 104.031616 235.118881 79.851936 235.124954 19.766699 235.255356 11.693725 235.453369 27.643152 235.624512 20.036411 236.137833 80.639931 368.165894 596.729248 386.176575 7333.520508 386.195374 21.366772 387.250977 32.590191 END IONS BEGIN IONS TITLE=CCMSLIB00016270175 PEPMASS=359.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=936339-60-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1 INCHI=InChI=1S/C21H18N4O2/c22-21-18(4-3-11-24-21)19-13-17(25-27-19)12-15-6-8-16(9-7-15)14-26-20-5-1-2-10-23-20/h1-11,13H,12,14H2,(H2,22,24) INCHIAUX=WSEKTEUGRLFBSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270175 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270175 SCANS=6345 78.033966 225.34288 79.041931 326.441833 90.034035 129.424362 90.046371 69.350159 91.05484 161.714523 93.044846 1522.347168 95.059013 45.55518 96.044052 165.829681 103.054916 205.018753 104.061958 1101.07605 106.029488 35.680534 107.060471 951.558838 116.059578 65.186134 121.039452 2246.427002 130.065491 440.383606 131.047226 84.746994 131.060059 130.894867 133.040558 166.760696 135.055771 582.552063 142.066544 38.153057 144.080414 75.833305 145.040146 304.128479 196.073395 144.323364 198.093185 38.739521 223.088486 149.83931 235.108978 94.608017 246.104141 141.158112 249.087631 116.617981 264.112823 3945.777832 265.135254 15.810397 END IONS BEGIN IONS TITLE=CCMSLIB00016270176 PEPMASS=462.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Embusartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30) INCHIAUX=LYVGOAYMIAQLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270176 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270176 SCANS=6346 77.0383 263.565308 98.040031 208.785034 102.0336 63.326096 115.055473 43.579292 127.060799 68.618935 129.044144 78.860352 133.045151 57.332588 147.0345 66.914413 150.046509 80.398094 151.054276 779.511963 152.048431 71.146774 153.081268 54.140659 158.040955 60.495327 159.059433 66.542038 169.065781 134.670532 170.054428 171.350525 171.059753 1414.487305 176.060822 438.126343 176.068298 91.74511 177.058105 234.321655 177.069336 1151.089844 178.065552 1766.09021 178.076874 239.182037 179.061005 139.566986 179.086807 63.162117 181.045425 264.351257 183.061798 84.889458 184.058594 116.742477 185.062103 230.095581 192.068985 97.835297 193.074509 28.41165 196.054733 142.110916 196.068558 4151.01709 196.084869 50.81665 197.063919 408.871002 197.925583 11.971498 198.071121 3316.602051 205.075745 18801.708984 205.086716 77.537025 205.095474 41.06879 206.115921 11.462176 207.084122 20.874182 208.055679 2412.082764 208.09671 64.031883 209.052856 85.490387 210.112778 744.432312 223.066605 354.564941 224.074249 1505.335815 224.791702 27.6187 225.082108 26879.476562 225.100418 147.99884 225.517563 10.669998 226.351898 36.206726 226.505798 21.123749 253.088272 5055.054688 253.108429 29.385386 END IONS BEGIN IONS TITLE=CCMSLIB00016270177 PEPMASS=484.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Embusartan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30) INCHIAUX=LYVGOAYMIAQLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270177 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270177 SCANS=6347 97.044716 194.545059 189.040298 61.243816 197.074371 151.97258 199.080139 70.670616 205.077469 121.225967 225.080414 852.144714 227.057632 287.066864 247.06517 210.656799 427.158447 657.980591 441.157654 437.255768 456.173767 541.296997 END IONS BEGIN IONS TITLE=CCMSLIB00016270178 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nofecainide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1 INCHI=InChI=1S/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3 INCHIAUX=KUHVZVZAYMLXGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270178 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270178 SCANS=6349 50.015224 202.124908 51.022903 1638.6604 72.081169 96.872978 77.038666 23121.980469 77.049889 251.141434 95.047905 626.822632 102.03421 99.864418 105.033516 263.617889 105.044876 1025.724243 130.028625 5379.550293 130.039658 388.984985 132.044357 268.917877 140.050186 89.676231 152.062439 1394.840698 153.070007 2109.272705 179.073456 124.867241 180.079697 4785.07373 181.065155 183.770828 208.034851 49.428764 208.050461 58.4944 208.059509 55.74403 208.075974 97643.070312 208.084671 72.992165 208.093552 1707.008667 208.49469 75.58712 208.503159 104.137901 208.855453 34.41069 208.943222 16.28174 209.015015 40.293732 209.201736 25.928211 209.33075 14.611424 209.83197 31.158701 210.281036 34.338856 210.621994 46.629692 END IONS BEGIN IONS TITLE=CCMSLIB00016270179 PEPMASS=486.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Neltenexine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br)c1cccs1 INCHI=InChI=1S/C18H20Br2N2O2S/c19-12-8-11(10-21-13-3-5-14(23)6-4-13)17(15(20)9-12)22-18(24)16-2-1-7-25-16/h1-2,7-9,13-14,21,23H,3-6,10H2,(H,22,24) INCHIAUX=SSLHKNBKUBAHJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270179 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270179 SCANS=6350 110.990128 3145.833252 261.886932 297.965637 287.865601 3267.520508 372.870697 462.462555 END IONS BEGIN IONS TITLE=CCMSLIB00016270180 PEPMASS=493.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160041 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC(CN1CCN(c2ccncc2)CC1)CN1C(=O)C2C3C=CC(C3)C2C1=O)C1CCCCC1 INCHI=InChI=1S/C28H36N4O4/c33-26-24-20-6-7-21(16-20)25(24)27(34)32(26)18-23(36-28(35)19-4-2-1-3-5-19)17-30-12-14-31(15-13-30)22-8-10-29-11-9-22/h6-11,19-21,23-25H,1-5,12-18H2 INCHIAUX=QKKRVWBUNXWRDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270180 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270180 SCANS=6351 44.050072 59.744846 55.054611 523.898804 70.065094 177.937454 71.061646 64.887596 79.040375 165.090591 80.049179 1015.949524 82.065399 249.869293 83.049118 39.854782 83.061363 51.490448 83.085487 1997.209839 93.057289 1135.003174 94.051407 87.075981 95.068466 169.111862 96.080093 713.193726 98.023209 34.900036 105.045654 84.310165 106.065445 265.203369 107.060509 1307.918457 108.068459 1903.072021 108.079994 544.391174 109.065483 50.73444 109.076004 46.735931 110.023476 157.395126 119.060692 57.245377 120.066513 204.60463 121.075623 5963.382812 121.083893 25.248554 121.092308 100.491989 122.070793 64.208122 123.092102 82.276131 133.075272 937.136353 133.085724 84.412178 134.070953 47.383926 136.039185 877.05603 145.076447 227.064957 147.091705 158.459381 148.084534 62.252003 149.105835 121.124321 159.078171 54.109684 159.089233 32.722248 160.086868 271.258789 161.094406 442.555695 162.102585 554.872803 174.114822 46.497311 176.118958 156.038345 202.133896 3255.164795 202.147125 60.794029 264.120789 106.966774 270.10379 22.635593 299.150635 2683.36792 317.158173 140.020325 317.162994 693.069702 317.176605 50.570526 426.792236 56.650681 426.878784 38.445789 427.085632 44.9314 427.111176 36.852058 427.173187 44.317738 427.186279 33.905094 427.201965 96.059433 427.235016 76497.28125 427.259644 1331.075684 427.50769 16.192188 427.84671 47.064796 427.941071 14.394083 428.188599 38.936596 428.409637 12.830949 428.429108 12.924843 428.696014 23.389942 428.770996 17.43433 428.812439 11.702576 428.842102 16.185909 428.858551 16.031868 428.875946 14.032105 429.395203 11.797669 429.429688 46.796413 429.455109 13.763957 429.475708 16.419455 429.682281 14.510341 429.704285 16.180794 429.738739 17.367447 429.801849 26.032122 429.931763 16.024139 429.985809 12.014354 430.169525 30.79121 430.832977 13.845307 432.618042 23.972376 433.762177 13.807041 493.280426 2132.906738 END IONS BEGIN IONS TITLE=CCMSLIB00016270181 PEPMASS=518.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Substituted piperidines-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC(c2ccccc2CCc2n[nH]nn2)CC1 INCHI=InChI=1S/C29H39N7O2/c1-29(2,30)28(38)31-25(14-8-11-21-9-4-3-5-10-21)27(37)36-19-17-23(18-20-36)24-13-7-6-12-22(24)15-16-26-32-34-35-33-26/h3-7,9-10,12-13,23,25H,8,11,14-20,30H2,1-2H3,(H,31,38)(H,32,33,34,35) INCHIAUX=NLJAGSJEAGPLOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270181 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270181 SCANS=6353 55.054722 335.141754 56.049557 2827.765869 58.065105 13482.355469 84.08075 2421.509277 103.086189 581.079163 117.068817 104.360802 129.071457 71.978119 131.085312 3440.584717 145.099503 743.423157 147.09111 1230.489746 148.111649 1466.45752 160.1138 180.021881 173.101608 109.208565 188.143463 1504.302246 197.11853 176.097992 215.147919 243.530731 230.165771 2495.220459 233.166077 539.022827 258.171753 6180.723145 END IONS BEGIN IONS TITLE=CCMSLIB00016270182 PEPMASS=412.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2334737 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26) INCHIAUX=MEOYFIHNRBNEPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270182 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270182 SCANS=6354 260.135315 211.021423 260.140106 317.256226 286.059967 23.466084 412.166351 464.717834 END IONS BEGIN IONS TITLE=CCMSLIB00016270183 PEPMASS=390.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY2334737 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1 INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26) INCHIAUX=MEOYFIHNRBNEPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270183 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270183 SCANS=6355 38.01543 99.59304 39.022984 136.663513 41.038845 757.619507 43.054359 390.255524 57.070042 13659.255859 57.078499 111.465561 57.488411 12.965634 59.029018 300.69339 69.044456 594.250427 79.036507 82.351997 87.023651 397.279053 89.021317 46.461506 94.039879 397.957275 95.023872 574.282166 99.116814 134.2836 107.028358 47.275917 112.020645 27.680649 112.050652 21892.363281 112.058723 118.733208 113.033501 25.262644 113.04744 252.599503 113.11837 11.1426 238.157028 171.040665 264.078888 1807.215942 END IONS BEGIN IONS TITLE=CCMSLIB00016270184 PEPMASS=594.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB-839 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1 INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38) INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270184 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270184 SCANS=6356 273.091217 219.307449 299.068329 639.576904 392.126038 1028.637817 475.115601 583.453613 501.092773 3407.421631 END IONS BEGIN IONS TITLE=CCMSLIB00016270185 PEPMASS=572.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB-839 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1 INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38) INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270185 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270185 SCANS=6357 65.037903 160.267609 77.039749 22.607639 80.049812 68.290176 92.049263 4149.033691 92.056641 49.349548 92.064201 26.874094 94.065216 100.789467 96.055168 74.629822 106.06601 46.288258 108.054901 57.55357 109.062691 107.437401 110.060165 396.904083 110.069969 27.984337 120.044357 10125.506836 120.058128 33.260143 120.064888 51.325329 120.082222 24.890364 121.571625 20.53289 122.071243 1953.157715 122.078308 72.429443 124.090843 55.971745 131.059052 54.626385 133.075439 96.897774 134.070953 103.191933 135.080338 90.364464 143.062119 46.441013 147.09201 39.848076 150.102692 214.513641 154.039627 80.20295 158.070724 250.525421 175.037231 429.623322 175.097916 1562.262207 176.081573 104.709854 176.090881 50.208961 176.105576 1891.58374 196.091568 14.310785 203.091721 74.220131 207.06842 49.726948 234.075882 19.09523 234.083313 261.778748 251.107864 3951.767578 252.090683 73.150894 324.09024 101.835663 324.096466 435.296692 324.106293 50.065575 350.09845 57.857014 361.106903 49.86972 377.121002 629.800354 378.130371 2067.057373 378.216766 23.877552 394.149139 124.99324 398.115723 88.454491 409.091736 170.715363 435.120422 71.642929 436.10376 674.581177 452.948517 48.806431 453.131866 10889.400391 454.161774 46.399132 455.121918 40.613564 455.1297 479.322845 455.979553 10.597333 479.115906 77.200134 END IONS BEGIN IONS TITLE=CCMSLIB00016270186 PEPMASS=472.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=630407-66-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc2CCN(C)CCc2c1 INCHI=InChI=1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3 INCHIAUX=HIBWHHQXUSKNOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270186 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270186 SCANS=6358 42.033375 116.616035 44.049892 1415.743042 56.049992 136.715012 57.057613 423.314117 58.065105 895.909302 70.065269 683.59668 79.053581 190.545547 89.037025 66.541107 91.053925 983.648254 93.072098 54.283794 96.082298 45.10598 103.053902 109.374855 105.06945 448.127472 107.049538 1887.642334 107.05732 100.640579 107.086868 95.202354 109.028061 85.331055 115.055069 658.099426 117.069763 2782.517822 117.081886 53.750065 119.048363 12.325955 119.085075 562.838745 121.064629 319.863953 123.024979 94.22995 125.014961 2681.86499 125.025726 28.898237 127.012413 426.169678 128.062241 74.665443 129.069946 228.987961 130.07666 45.002296 131.048248 169.551605 131.082458 112.463539 132.082397 167.693024 132.095093 66.526009 133.06459 300.380981 133.099792 18.924194 134.096085 136.229355 135.045334 122.072624 135.075165 13.635788 135.08049 1723.249023 141.001068 706.60437 141.070023 63.236423 142.996582 65.027481 144.081406 100.52343 145.064819 337.784363 146.073807 96.207672 146.097427 289.839844 147.081085 615.862244 148.0746 86.969772 148.113571 107.202347 149.059448 130.071152 150.068115 272.996704 150.101746 27.557522 151.022552 49.628418 151.075958 753.319214 152.025864 64.572716 156.993591 62.75967 158.093918 61.982666 158.098312 40.524647 159.011292 261.718628 159.078506 102.695915 159.103546 354.230225 160.076797 254.750717 160.086075 163.95163 160.097183 46.260971 160.112595 742.062988 161.119827 1268.071899 162.091156 283.590149 163.075043 269.153229 163.091431 39.249569 164.066391 56.801994 164.071686 109.083954 165.034836 146.080109 167.015839 53.493698 174.086349 66.570213 174.092255 372.79541 176.106369 970.563477 177.039169 58.055874 178.08493 61.956413 178.121887 114.86219 188.106812 303.114868 190.087128 42.035404 190.123123 2164.087158 192.029694 60.706715 193.033203 81.616974 195.077957 113.811485 206.117889 4129.02832 211.041672 45.885006 223.067444 40.338322 224.075592 131.587357 239.096405 33.335079 252.141083 55.500874 253.112259 43.335388 254.083359 126.701996 254.154724 103.668739 268.125183 48.090191 268.132233 58.564701 269.063019 35.366066 282.13855 29.995386 287.077881 50.708767 290.061523 2097.382568 291.068756 6326.97998 291.087006 227.287888 302.063049 68.368675 304.066833 103.990036 304.075348 493.084503 304.081146 119.3106 316.075684 255.03804 316.097992 193.552841 318.063934 37.281696 318.079803 820.576477 319.086731 1871.600342 320.096954 89.690399 330.081329 104.4189 332.083588 61.684078 332.095581 5172.724121 346.110809 1184.843506 347.099762 41.760834 347.106476 103.632515 347.118469 4323.502441 348.113953 15.0959 392.140564 61.291054 429.096039 41.768333 472.112793 252.911133 472.134247 15108.231445 472.151062 18.244633 472.163086 94.036652 473.060669 23.168982 473.184174 15.924552 475.144501 25.484797 475.259583 26.733725 476.275055 13.860195 END IONS BEGIN IONS TITLE=CCMSLIB00016270187 PEPMASS=456.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pradigastat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC1CCC(c2ccc(-c3ncc(Nc4cnc(C(F)(F)F)cc4)cc3)cc2)CC1 INCHI=InChI=1S/C25H24F3N3O2/c26-25(27,28)23-12-10-21(15-30-23)31-20-9-11-22(29-14-20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)13-24(32)33/h5-12,14-17,31H,1-4,13H2,(H,32,33) INCHIAUX=GXALXAKNHIROPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270187 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270187 SCANS=6359 39.022614 99.173027 41.038872 472.696655 43.018654 268.894531 53.038548 956.529663 55.01857 147.02417 55.054611 1279.168091 57.035061 217.273483 65.038338 375.547302 67.05423 5120.5625 67.060394 96.872276 69.069519 47.942883 77.038673 1379.77356 79.054199 9009.988281 79.06514 170.753052 80.06575 93.862434 81.034142 65.186386 81.051109 20.836315 81.069839 42609.507812 81.074776 51.145615 81.080826 381.438812 81.609657 33.96492 81.794693 19.950159 81.825462 21.445768 81.8349 19.109224 82.218048 29.436504 93.069427 984.606689 95.048805 181.541702 95.06041 93.819031 95.085487 11984.728516 95.095703 220.198563 99.080666 1417.387451 103.05397 192.898865 105.069588 1276.954834 115.055321 59.343525 117.068817 59.939102 123.080391 981.048218 127.058159 66.828033 143.072433 108.631325 144.08284 331.972015 146.021896 62.217773 147.027466 96.655869 154.065643 275.033264 155.072708 529.30127 170.08403 155.004166 296.100037 758.773315 316.09259 29.493471 316.105652 25851.003906 316.125732 145.622726 317.09845 242.081116 317.442383 33.014568 328.092194 38.436264 328.107239 1445.278076 329.101379 21.965818 342.082367 137.714722 342.123749 120.569839 343.088104 18.568853 343.132599 18.246643 354.113708 35.94421 354.122559 292.987213 392.135498 183.782104 393.141571 99.20285 394.15271 907.186646 396.151031 34.085091 396.165314 283.900421 396.172882 46.560009 410.184448 711.467773 420.166565 232.417648 438.164215 15.608452 438.179474 2137.705322 456.154968 35.875858 456.190155 48180.453125 456.215759 366.892944 456.232819 14.318279 456.824188 21.84408 457.536713 18.493929 457.630798 17.823393 458.000122 35.637802 458.387085 14.979122 458.768341 58.409698 END IONS BEGIN IONS TITLE=CCMSLIB00016270188 PEPMASS=491.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pemafibrate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O INCHI=InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32) INCHIAUX=ZHKNLJLMDFQVHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270188 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270188 SCANS=6360 43.018688 116.721939 51.023029 160.395554 55.01754 45.073006 59.049622 84.033844 65.037209 90.382736 77.038628 4065.60791 79.05407 4720.411133 91.054413 1268.628662 92.050354 76.790169 94.04071 109.466385 95.047623 179.38385 102.483925 40.224285 103.053986 53.659904 105.032784 139.842834 105.069176 329.907898 106.970749 80.593056 107.016068 132.792862 107.024971 63.611164 107.049187 164108.59375 107.06147 6747.455078 107.348778 396.583099 107.355331 462.981079 107.765633 38.348846 107.996826 58.731113 108.043968 40.707813 108.264587 49.921894 109.029259 50.660576 109.064835 406.18985 117.070518 107.9786 119.037102 304.259277 119.04818 326.0513 119.085564 388.929626 120.041557 352.931427 120.049706 102.623581 120.089111 69.213707 121.065155 216.752304 122.059219 60.917583 123.044235 392.986938 124.053947 68.785866 131.050186 77.195892 132.057999 533.377319 133.050827 383.814117 134.04689 1077.414429 135.081131 459.472534 137.059174 2072.884766 145.040161 334.439606 145.063583 107.730026 146.05925 602.719055 147.055267 6644.782227 147.063721 133.390381 147.079361 861.637756 148.055298 206.369553 149.073135 82.744125 159.053772 282.104126 159.059631 96.026726 159.091934 722.294556 159.107071 75.534729 161.071915 223.796906 162.077942 170.518417 163.075882 1257.015503 165.07402 63.357235 165.090439 905.405762 173.070648 1330.796753 174.08403 47.632927 175.086517 17157.011719 175.098007 172.056335 176.075562 64.472816 187.088043 223.058289 189.103424 190.156006 190.084778 146.092499 193.085861 51967.992188 193.102798 582.9953 201.104736 69.460304 211.086761 62.986736 225.077866 62.501595 237.103195 71.462051 240.089722 115.082275 241.096054 182.081009 253.096725 818.365173 254.101807 160.191467 267.106689 61.818764 267.11676 121.841385 268.095367 131.108047 268.115784 71.748756 279.114471 140.405136 280.120087 2455.109131 281.128357 7604.445312 281.140747 193.292252 293.129883 194.030655 294.13678 45.205708 295.14328 1009.460205 298.134644 49.397663 299.139099 6370.75293 299.157928 87.015076 311.135895 359.448151 312.143768 121.582329 321.151276 42.77919 321.159546 561.882812 322.161713 192.818726 325.107361 38.281826 325.119141 550.874451 326.121521 160.567749 327.133972 142.502609 339.134766 336.49588 351.169556 301.875031 367.165741 6366.515625 375.168671 108.574677 386.160858 38.897381 403.166718 356.793457 404.172668 549.59729 405.119171 52.090969 405.181183 13545.3125 406.205078 58.468117 407.194702 153.116013 445.21286 2176.503174 489.338379 51.252144 491.217865 18025.289062 491.245544 113.76712 491.347382 58.033089 492.248871 53.532219 END IONS BEGIN IONS TITLE=CCMSLIB00016270189 PEPMASS=513.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pemafibrate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O INCHI=InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32) INCHIAUX=ZHKNLJLMDFQVHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270189 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270189 SCANS=6361 43.015133 20.761616 428.167572 81.807083 513.201294 40.20879 END IONS BEGIN IONS TITLE=CCMSLIB00016270190 PEPMASS=470.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eflucimibe [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCSC(C(=O)Nc1c(C)c(C)c(O)c(C)c1)c1ccccc1 INCHI=InChI=1S/C29H43NO2S/c1-5-6-7-8-9-10-11-12-13-17-20-33-28(25-18-15-14-16-19-25)29(32)30-26-21-22(2)27(31)24(4)23(26)3/h14-16,18-19,21,28,31H,5-13,17,20H2,1-4H3,(H,30,32) INCHIAUX=ZXEIEKDGPVTZLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270190 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270190 SCANS=6362 57.069859 171.671143 79.054527 119.055862 91.0541 1513.494385 93.070587 77.40123 95.085205 53.264324 104.049622 335.743713 105.069275 191.78447 107.086601 117.18428 108.04438 71.995216 117.068687 60.226051 119.086815 119.000908 121.064827 121.782234 122.095657 201.249268 123.02668 255.98703 132.043945 141.395309 134.097351 64.998276 135.067566 16.057526 135.079697 560.25592 137.093918 43.570148 147.068253 189.028152 149.05896 140.957199 150.091385 1103.140991 152.107254 670.794983 162.089966 452.214783 165.067841 92.872795 172.074799 51.716816 190.080139 31.000883 190.086212 5929.424316 224.104736 66.435555 238.082657 91.93647 240.138458 1783.965698 251.104767 78.307854 251.120331 49.163906 253.10321 86.897079 253.110504 1417.59375 268.133545 1317.72937 291.212708 342.40506 END IONS BEGIN IONS TITLE=CCMSLIB00016270191 PEPMASS=424.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cephapirin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1 INCHI=InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25) INCHIAUX=UQLLWWBDSUHNEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270191 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270191 SCANS=6363 44.980503 274.874603 68.051353 237.730713 80.049179 847.048157 82.028793 41.076351 85.010284 468.383148 97.010765 289.426941 100.020996 306.426575 107.060455 252.0112 111.012802 573.191895 112.020912 7864.410645 114.018066 230.705109 124.021332 2912.719482 126.039268 223.257065 135.053848 333.437531 139.031754 153.005371 141.048447 1334.984985 151.029892 143.601212 152.016724 1483.979858 156.010361 214.0439 162.036072 105.825119 169.042969 532.388489 170.025818 74.404388 181.042664 421.437531 193.041351 76.797806 207.057526 302.688782 292.05838 662.793335 364.044708 335.224457 END IONS BEGIN IONS TITLE=CCMSLIB00016270192 PEPMASS=254.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=75987-08-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=Cc1ccc(Cc2cnccc2)cc1)C(=O)O INCHI=InChI=1S/C16H15NO2/c1-12(16(18)19)9-13-4-6-14(7-5-13)10-15-3-2-8-17-11-15/h2-9,11H,10H2,1H3,(H,18,19) INCHIAUX=XMXMKWBRPQAPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270192 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270192 SCANS=6364 37.007809 101.234268 38.015285 120.456299 39.023151 1002.012939 39.025982 150.791519 39.028442 81.188492 40.785992 86.800728 42.034515 186.98465 50.016136 142.046036 51.022415 63.059895 52.030861 730.991699 55.018379 159.835693 65.010674 39.93428 65.038605 33415.636719 65.048637 417.002777 65.272224 68.373268 66.034393 423.73468 66.049622 67.825066 77.038483 544.631592 78.032822 240.838364 79.041405 6591.64209 79.052483 295.723969 79.650818 16.267088 80.048347 680.27655 80.875969 67.903717 83.012123 223.853745 89.037323 74.05098 90.033035 94.319504 90.046638 233.159729 91.042091 147.461105 91.054001 3964.12915 91.060287 164.263306 91.998489 50.108261 92.00943 87.201042 92.024254 17.630512 92.038452 159.022842 92.049644 103742.53125 92.060905 1210.202515 92.15757 42.538582 92.327766 163.328323 92.522148 19.427509 92.571739 38.089016 92.586334 51.927979 92.665161 15.741168 92.700233 64.733559 92.75338 21.638176 92.797966 33.066063 92.902481 20.521313 92.91787 23.375624 92.961082 47.944767 92.975159 30.881239 93.031693 34.817299 93.045418 124.411903 93.069931 198.597107 93.171066 17.929716 93.497299 18.499931 93.923843 14.870404 93.942795 17.673464 102.047638 146.926422 103.053871 746.561462 105.033218 70.020088 105.071671 446.91449 107.050102 137.585052 110.059708 944.488281 115.054131 2811.360596 117.056679 397.960358 119.085709 175.188721 127.054031 2314.135254 127.062386 175.440445 128.061661 7417.351074 128.070679 118.511665 128.078369 110.195732 128.201431 30.836451 128.303436 56.405197 129.069626 9542.981445 129.078613 138.67868 129.940628 20.36433 130.064606 617.875549 130.564941 39.697193 131.050797 131.251724 131.084671 952.443237 141.069931 505.197296 142.06604 39.459797 143.04863 299.939178 143.071823 298.65274 145.064911 685.612915 147.079742 306.44928 152.061646 548.766541 155.060165 351.189056 155.291611 14.402689 156.065186 74.300743 156.081009 332.726807 157.063019 277.844147 165.070023 644.188843 166.065323 123.920563 167.072708 1246.497803 167.082733 305.254242 168.080612 1819.672363 169.080536 167.509949 175.076065 215.415878 177.067978 87.422195 180.081482 608.936462 182.096405 978.010864 192.081451 452.366425 192.089371 205.671585 193.088623 985.73291 198.091309 382.643524 206.097382 242.833878 208.112335 6103.717285 208.124344 21.945057 208.721558 29.228304 218.095428 145.843704 226.123001 460.157349 236.105469 929.526733 236.11235 96.519127 239.092331 50.354931 253.109344 115.993935 253.973022 71.843979 254.117416 24887.734375 254.136215 162.488495 END IONS BEGIN IONS TITLE=CCMSLIB00016270193 PEPMASS=593.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Hexobendine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3 INCHIAUX=KRQAMFQCSAJCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270193 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270193 SCANS=6365 39.023075 143.841797 42.033596 72.716545 44.050247 74.518166 53.038738 29.954523 56.049603 323.004303 58.065029 688.955872 65.037834 100.033684 67.058205 34.59753 70.065125 1238.950928 72.081017 1182.786743 77.036018 36.890453 77.039467 176.642227 79.05481 243.199905 81.033073 142.094955 81.071259 84.806076 83.072258 43.222584 86.060699 49.612961 88.076004 94.981255 92.026001 50.392487 93.033211 57.701847 95.048706 27.96871 96.057541 52.023598 96.08149 57.872021 98.096169 3427.246582 98.102394 34.755455 99.091393 53.814911 100.076324 119.610893 102.091187 501.84317 107.048317 55.271706 108.0569 74.039818 109.064957 270.949158 111.080956 104.914886 113.059006 114.247864 116.107307 72.762466 121.027245 76.698036 122.03669 164.560654 123.039574 31.250961 124.051735 139.177216 125.057907 68.1353 134.036102 121.654465 137.023468 100.213249 139.075806 769.964478 141.137772 29.865004 151.038498 36.582653 151.076691 41.574829 152.0466 969.375305 154.064987 108.732056 164.083755 44.056789 166.060486 127.064636 167.07045 1010.296631 169.091537 47.693752 179.035873 33.669552 179.102463 42.156609 180.042175 49.370872 180.078262 234.547714 181.083786 112.069221 192.078308 69.75367 193.085953 91.052025 194.093674 389.596466 195.001266 57.462894 195.031906 57.513584 195.065247 43835.566406 195.073807 80.458092 195.08139 533.14563 195.471161 57.701839 195.479935 35.003586 195.947525 41.113056 196.034592 49.936909 197.045029 135.356064 207.102005 79.712463 209.117523 124.109032 212.067383 522.711365 212.074661 72.417 212.081024 34.594627 221.079254 87.60508 222.082184 70.724434 223.05957 27.682871 223.096466 348.938538 224.102234 30.8615 225.073563 48.449787 234.110748 30.077971 235.095032 106.73349 250.108032 36.298698 252.122208 504.647522 252.130066 32.711044 252.997192 28.057447 253.086166 46.784893 253.096512 81.69313 253.107224 69904.273438 253.116791 37.426147 253.126297 716.939209 253.57106 49.017502 253.580948 51.116032 254.134628 30.355799 255.101974 30.708746 266.138733 48.420567 309.739716 27.253397 309.969452 28.052254 310.101929 38.278111 310.131409 32.371838 310.138611 212.475418 310.145905 35.463768 310.165283 77602.132812 310.186707 1521.693604 310.315765 36.047691 310.676453 46.867538 311.154999 99.988632 311.342529 37.627319 311.39856 29.481026 311.435547 44.791195 312.198944 27.684769 381.238068 171.960922 593.307373 1678.39978 594.30658 271.700867 595.319031 64.540565 END IONS BEGIN IONS TITLE=CCMSLIB00016270194 PEPMASS=280.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fenpiprane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2 INCHIAUX=JXJPYHDHJZJWRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270194 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270194 SCANS=6366 20.428602 58.159683 39.02253 124.200005 39.025043 67.78775 41.038361 140.229523 42.033501 90.675392 44.049831 235.334549 55.055149 173.881592 56.049313 359.280396 65.038727 1802.158081 69.069725 904.409851 70.064819 918.108398 70.731529 16.318163 84.080765 10706.393555 84.088814 85.398125 85.088509 2455.37793 86.085022 29.818214 86.096375 4174.913574 86.10434 143.110443 86.107613 66.480446 91.035904 34.026691 91.041756 41.754372 91.053871 39406.171875 91.064888 377.883301 91.33123 63.672455 91.337234 29.128529 91.656448 16.756208 91.689964 10.46053 91.726143 17.889736 91.802338 32.929974 91.823044 14.526615 92.414703 11.932139 93.059921 12.536571 98.096519 2061.6521 98.104691 57.859489 103.054985 32.231972 112.111618 214.048096 115.054047 6061.873535 115.059311 65.674622 115.84127 14.919989 116.062927 202.756165 117.053314 47.869884 117.069824 8371.053711 117.08297 85.23983 128.062576 305.423035 141.070328 424.918854 151.056351 288.294495 152.061844 7411.127441 152.069748 25.541748 152.955429 19.752747 153.080627 20.998728 165.046829 15.522985 165.069809 6011.515625 165.082367 116.174019 167.065201 28.188717 167.072784 17.698566 167.085449 22027.128906 167.101044 78.171509 168.102234 43.7127 168.153717 12.582074 168.521332 23.699718 168.889435 28.968309 169.061157 103.176453 169.099457 111.793907 178.078918 103.860184 179.083389 73.725983 180.094254 87.158669 181.09494 55.105885 193.101105 68.819954 195.116638 471.240021 280.016449 34.893784 280.117004 41.89201 280.153809 21.173048 280.180145 73.201004 280.206177 51521.046875 280.226379 425.518494 280.701752 14.298463 281.253021 43.244164 281.53299 13.479993 281.545013 25.562729 281.557892 24.392385 281.971588 20.45182 282.024536 11.621454 282.126587 16.950403 282.207214 48.847904 282.416504 21.686922 282.878601 10.604583 END IONS BEGIN IONS TITLE=CCMSLIB00016270195 PEPMASS=534.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Litronesib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270195 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270195 SCANS=6367 57.069336 65.071037 95.070572 141.991898 126.030724 598.166931 198.113403 150.450806 208.130341 66.834976 256.143585 59.303066 279.120758 220.268341 281.138763 256.701843 284.101959 65.329872 293.107819 42.70533 315.089447 325.48941 334.123413 58.995182 359.114044 181.426727 416.169952 161.138596 416.181183 58.300274 534.215942 101.316963 END IONS BEGIN IONS TITLE=CCMSLIB00016270196 PEPMASS=512.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Litronesib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270196 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270196 SCANS=6368 39.022884 232.157318 41.038803 539.288147 44.049458 1173.708862 57.052952 143.966415 57.058216 123.928436 57.069954 41543.597656 57.079586 395.895691 57.291412 97.249451 57.410984 36.939472 57.86887 32.598644 57.872452 33.761784 58.065079 8083.86377 70.064941 277.665558 72.080696 3260.513672 72.088104 180.19931 73.088692 1874.861816 73.093544 94.148621 77.016403 124.457092 77.039108 48.244049 79.05481 155.778549 84.080154 232.313461 85.06469 862.658569 86.034966 64.388847 89.016945 350.796997 91.054321 285.426239 99.092064 166.123184 100.075218 611.5896 101.043137 282.526886 102.09127 2325.507812 102.108902 65.587631 103.054077 585.654541 104.050079 962.536072 106.064903 5763.01416 106.078033 119.037636 112.077599 67.855606 113.070175 141.347336 116.048454 264.982117 118.019577 169.674179 118.031006 91.067627 118.065186 2064.248291 119.048264 60.684731 120.047707 81.436218 120.053421 128.354721 120.080727 151.671921 130.065338 105.451431 131.06073 501.361877 132.081223 526.700562 133.055603 104.975243 133.075867 25184.607422 133.088425 90.338699 133.093689 95.833611 134.059418 267.695099 134.072388 134.547638 136.042221 4411.552734 138.039032 78.461868 138.058533 2559.496826 140.053314 45.966156 141.115372 67.097725 142.064453 297.25177 142.123245 209.035385 144.080505 1502.49231 145.04454 100.527641 145.076202 715.950317 146.096146 172.631226 147.090759 471.357239 148.020554 97.899307 149.029388 712.57843 152.05246 61.967915 156.138306 2610.187012 158.070389 277.52066 158.083435 298.336121 159.05574 102.725952 159.090256 808.56073 160.065842 77.527351 161.072083 9797.359375 161.089508 56.608852 162.067322 77.385773 163.032211 73.105583 163.051285 50.939274 164.038239 113.083496 170.096115 122.525085 171.104218 69.322617 172.111847 569.681396 173.107819 2574.03125 173.123505 31.156963 174.088348 30.722803 175.031342 152.474655 175.097763 208.11618 176.082901 90.575394 186.114182 282.315063 186.148636 72.228348 187.123306 1485.470459 190.043518 4078.786621 192.059097 2624.868896 192.074066 61.308006 193.041351 47.547588 202.123703 174.869965 205.157562 201.004623 207.067642 61.644146 217.135117 157.827377 218.140274 224.344513 220.10022 12541.834961 220.116928 160.263 222.095932 267.020142 225.068069 95.707062 227.06427 61.186146 232.144302 28.310385 243.15274 35.968651 245.12851 385.703613 245.134445 201.708923 251.082458 452.310059 251.096802 43.866631 257.139862 796.137878 258.148163 2737.35376 258.169281 104.46196 259.154572 3101.774658 259.166962 77.061012 262.104187 162.929855 268.112274 2500.693604 274.10025 3156.397217 276.094482 115.178848 285.133698 44.164139 285.139709 74.536354 291.127075 3196.27832 292.13736 209.581314 293.107117 62.679592 293.128357 63.738132 327.094818 1024.171265 337.135223 92.307487 360.175507 259.343079 375.185669 254.924133 376.192871 2488.521484 376.223022 43.502468 378.174469 38.854225 428.180603 757.809998 END IONS BEGIN IONS TITLE=CCMSLIB00016270197 PEPMASS=325.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL378856 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)NC(=O)C(CSC)N2C(=O)OC(C)C INCHI=InChI=1S/C15H20N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,18) INCHIAUX=IDNIWMWKAMOXLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270197 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270197 SCANS=6369 41.038845 244.520279 43.05426 221.980026 79.042053 141.29097 93.057465 76.705322 106.053833 104.287674 107.036491 577.676331 107.047539 23.101587 110.06012 86.235443 116.04982 97.563606 118.06398 62.382004 120.068077 763.097534 122.059608 1772.064819 131.059677 547.096924 132.043961 53.597775 132.067825 2090.015625 133.051788 123.91256 134.047104 580.126038 134.059479 149.128296 136.035965 134.925476 136.076599 211.70105 137.07077 467.138763 146.060852 381.497192 147.054428 155.704498 148.062881 2983.860596 148.076019 167.190598 151.08696 143.301361 159.055008 51.32037 160.061874 197.173019 162.077362 268.230865 163.050949 1080.163818 163.086868 4478.812012 173.071396 255.441635 175.083893 526.909241 175.090515 112.170242 176.059525 364.746735 177.066086 1409.412354 178.073334 1743.952393 189.066528 192.52832 191.081573 3910.038818 193.133026 23.147861 207.07637 82.774094 211.089935 434.202545 221.075455 636.416199 235.071274 1212.562134 240.088104 54.605846 END IONS BEGIN IONS TITLE=CCMSLIB00016270198 PEPMASS=480.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cholylsarcosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34) INCHIAUX=DRRMEMPJCIGHMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270198 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270198 SCANS=6370 44.049564 1616.628784 44.053345 59.039364 55.017849 87.86409 55.05455 705.01355 57.069832 83.995682 67.054413 533.909485 69.034508 48.749157 69.070236 253.595856 71.049477 84.229851 77.039757 121.222176 79.054199 480.235596 81.069572 1228.243042 83.049385 128.610931 83.085472 266.957275 85.064796 218.400223 88.038841 300.666718 90.055016 10111.027344 90.064278 116.435722 90.068672 48.409328 91.058708 59.891464 93.069672 1038.385986 95.085205 1138.509521 97.064575 115.325768 97.10215 74.989532 105.069756 1124.352539 107.085602 1234.702393 107.093094 95.249268 109.063965 87.875946 109.100876 563.363525 109.114761 45.239983 111.080101 120.557854 117.07 285.236847 119.085709 1256.905518 119.092567 57.169254 121.101059 667.220337 123.080185 251.023148 123.117401 162.827255 123.123718 59.302883 125.096405 124.832657 126.090248 58.86636 128.068298 98.48584 131.085632 599.139343 133.101196 628.655823 135.081314 56.701599 135.116867 296.377563 137.097504 64.47683 143.085358 585.983215 144.06517 62.681728 145.101013 834.875671 145.119522 42.116955 147.116272 741.731506 149.095779 131.351807 149.132843 126.872086 155.084915 171.635208 157.101334 762.875793 159.117569 934.562378 159.127579 55.285614 161.132004 267.663422 163.108139 44.684944 165.130814 55.831142 169.101624 171.82254 170.108902 86.045837 171.117126 531.572388 172.097183 2300.522949 172.113907 66.142807 173.134537 229.547211 175.147171 142.429077 175.152161 37.168839 177.12674 57.305183 181.099167 40.295181 183.117294 320.560181 185.096451 90.474213 185.131912 344.160492 186.138046 66.384048 187.113831 79.727631 187.148178 194.056671 189.127472 187.372498 189.162964 41.482216 197.133499 97.038612 198.107117 89.076118 198.112854 166.841125 199.148102 612.326294 199.164291 41.874523 200.126343 50.14938 201.164413 191.223251 203.1436 38.96748 207.118652 48.177273 209.132797 1080.781738 211.148254 304.060516 212.127213 259.946167 213.163834 1129.584839 214.141937 58.58086 218.162155 69.650093 223.149887 238.726135 224.126953 113.513771 224.131485 49.991585 225.162231 233.389618 226.1427 225.286285 227.133286 56.998764 227.143723 714.157898 227.156586 46.496017 227.180237 852.266357 229.158157 321.47525 231.173264 178.864883 237.166183 181.558319 238.143219 180.142258 239.182587 110.417404 240.158234 69.907051 241.193375 414.502258 242.158447 48.419601 243.173904 107.803978 249.161285 74.127396 250.143692 42.31937 252.158966 76.539558 253.193146 133.70343 255.173447 216.042511 263.180176 98.063225 264.155975 42.953098 266.17627 94.735023 268.194275 41.714504 277.196594 75.494316 278.168976 52.93232 279.21228 95.851822 280.190613 39.87746 281.19043 133.720612 281.230896 42.876495 292.190704 43.739395 293.225342 100.095413 295.206299 194.376694 295.23587 40.747318 295.240509 468.062408 295.249207 59.616642 304.189789 73.58445 306.20697 85.039902 309.261322 82.348213 316.190155 85.889969 318.204651 82.030777 319.242523 1714.786743 320.219116 55.524864 320.236786 113.782448 327.26355 36.728294 330.205902 61.455837 332.221863 140.475876 337.252686 2926.669678 337.273041 67.211975 355.261688 104.311165 355.267242 46.940655 426.300537 2790.9021 444.311005 150.128784 444.320099 39.273544 END IONS BEGIN IONS TITLE=CCMSLIB00016270199 PEPMASS=544.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Radalbuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)(COC3CCOC3)CC2)CC1 INCHI=InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34) INCHIAUX=MUICUPWICXUNRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270199 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270199 SCANS=6371 27.29845 66.589767 38.016151 82.555878 39.022606 552.443909 41.038963 1403.604492 43.054543 1633.62439 51.022827 98.146172 55.054344 686.785706 57.06945 196.36412 65.038597 115.286644 67.054474 3736.172607 69.033119 413.816864 70.991615 48.523441 71.049255 20176.695312 71.058762 367.942902 71.293358 76.152786 71.298882 38.877522 73.027504 111.139076 77.038361 2977.215088 79.054321 602.13031 81.069641 1701.726929 83.048103 250.604996 84.042282 59.501514 91.054192 4560.975586 91.063896 81.22966 93.058456 110.901352 93.070213 21410.503906 93.081879 421.305481 93.786377 27.560539 94.201927 76.554565 95.048393 436.880035 95.085915 34654.859375 95.097717 905.540955 95.368423 55.413845 95.374855 38.68594 97.012024 144.933792 101.059502 272.625916 105.043762 173.275223 105.06955 103.231308 106.06469 405.989349 107.052704 102.537399 107.085121 239.769394 107.756828 20.016874 109.065056 591.552124 111.026711 105.288055 111.081001 1114.58252 111.090912 52.911701 116.061134 40.582127 119.088455 88.270355 121.101501 79.567497 124.019798 209.588806 129.070816 156.348984 130.065125 308.582794 132.092377 79.441757 133.101547 137.597351 134.059692 492.196564 135.026566 134.291656 135.115875 109.25946 145.089188 537.029297 148.032257 121.799828 149.041748 132.555832 151.058365 112.522232 152.05574 94.38662 155.079803 104.492325 161.04097 154.901886 162.037415 134.213135 163.045074 744.724609 163.059189 281.214722 165.072678 503.770508 170.096619 54.834248 176.051361 135.867462 178.066727 271.298615 180.084137 1300.646362 184.112183 108.650696 190.074387 93.36692 191.041107 92.595749 191.052979 130.384766 194.098648 86.18969 198.338745 26.398716 206.063461 7386.64209 206.083237 43.295143 206.098038 295.133057 208.058685 64.339973 214.069778 131.669708 218.057632 127.364014 218.065308 258.717468 218.097839 188.07135 228.088669 85.085876 229.090759 94.211761 237.152542 110.412148 244.074417 136.37529 255.106003 227.459167 256.114746 438.844666 265.090698 235.191452 268.079346 36.622089 268.115662 114.124489 270.096832 200.467438 270.131805 616.425903 270.140533 44.882568 272.147034 297.929871 280.115875 281.640167 285.122711 80.297394 286.120544 123.347214 298.126404 4436.355469 301.151123 74.97686 316.136536 2548.508545 361.204041 50.29369 368.162933 232.964523 386.176239 2910.483154 388.196716 117.895866 388.226257 53.302689 404.190552 643.686035 438.21936 109.345238 439.212067 139.611832 545.407104 40.422733 END IONS BEGIN IONS TITLE=CCMSLIB00016270200 PEPMASS=341.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Diphacinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H INCHIAUX=JYGLAHSAISAEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270200 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270200 SCANS=6372 107.036919 231.900375 122.060524 471.249817 134.047028 383.201477 134.058182 134.45874 148.063263 529.381409 161.07019 111.973236 163.084076 76.919708 176.059006 245.286636 189.062164 141.466171 191.080811 1690.55249 207.076645 186.276581 235.070755 2214.359131 END IONS BEGIN IONS TITLE=CCMSLIB00016270201 PEPMASS=392.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Opc-4392 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(N2CCN(CCCOc3cc4c(cc3)ccc(=O)[nH]4)CC2)ccc1 INCHI=InChI=1S/C24H29N3O2/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28) INCHIAUX=RRLWEQBPSAFVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270201 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270201 SCANS=6373 42.033752 63.659317 56.049622 30.849821 70.065094 925.447021 84.080505 250.738434 84.086365 59.32732 97.076187 49.955673 98.097176 176.975876 106.077339 34.150631 118.063545 79.842926 126.115227 14.398788 128.048615 23.581499 132.081665 194.279953 133.088409 276.363037 144.079163 24.751453 145.086761 66.311729 145.092331 66.539436 148.112 288.168732 160.111633 378.783539 161.047562 46.089031 188.13121 288.143768 191.15419 51.352722 202.086334 134.52681 203.154449 768.413818 217.16748 69.606056 231.186523 1537.358521 245.128052 67.038033 392.234039 497.570953 393.22998 28.005732 END IONS BEGIN IONS TITLE=CCMSLIB00016270202 PEPMASS=393.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=dexamethasone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3 INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270202 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270202 SCANS=6374 41.038445 153.896271 43.018078 678.671326 55.018593 167.324661 55.054848 405.599274 57.033337 332.632355 59.050465 55.149879 67.05455 453.381683 69.033546 113.791512 69.069893 175.731125 71.049644 198.175186 77.03801 196.207947 79.054344 575.31427 81.070541 426.928162 83.048019 134.55687 83.085945 69.988144 85.065132 98.644981 91.054497 1521.47522 93.068848 768.528503 95.048767 96.221062 95.085815 595.936462 97.06588 69.104195 103.053825 82.660622 105.069565 1202.423828 107.049171 286.738739 107.085785 1146.618896 109.063606 279.081482 109.099846 209.783997 111.080002 186.356766 115.054367 190.420547 115.0755 85.642883 117.06913 362.274872 119.085182 1165.768799 121.064285 2547.291992 121.100586 471.576355 123.082329 73.284462 125.059914 194.540512 125.076012 89.7472 127.053543 73.32206 128.062485 443.683105 131.0849 653.82843 132.05687 234.855164 133.064438 525.151001 135.080429 1271.106079 137.094986 139.090179 140.061279 59.52066 141.070206 241.659866 141.078308 80.499168 143.085052 423.579742 144.057037 117.702583 145.064407 461.831268 145.100922 232.692429 147.080444 3369.775635 147.116104 98.825417 149.095978 339.046539 152.062683 60.978745 153.091034 150.816574 155.085342 119.904984 156.091797 183.566498 157.061386 89.15226 159.080521 1168.548096 159.116913 80.904602 161.095901 616.001953 163.075317 73.595284 167.086288 108.680359 169.064804 73.40519 171.08046 1216.794922 173.096252 597.287903 179.086044 266.161652 183.082291 101.85701 185.096191 426.19989 187.071503 138.308884 187.112778 159.6548 190.074722 112.60817 193.103027 171.011398 195.077576 208.198166 195.117966 97.963409 197.094177 227.773331 199.111603 171.55838 203.106537 184.036102 204.093369 221.231537 209.089722 90.746681 209.096649 172.742233 209.130875 133.758636 211.112686 335.782471 211.125809 60.541817 213.089661 129.405899 213.12738 289.654816 215.107773 227.671082 219.114944 249.181107 221.095657 219.439407 223.112488 544.679138 225.129242 297.300964 226.099548 88.113052 227.1418 242.239578 235.11145 184.35527 237.12735 1428.856323 237.161774 104.943153 239.10611 62.936268 239.140778 661.440369 241.158234 85.326576 248.115341 61.328266 249.126877 303.599701 249.163177 97.82058 251.143539 257.027374 253.122574 357.712128 253.152115 122.765678 255.13739 140.454834 255.143372 131.740494 260.123383 48.220825 261.12677 286.167938 263.143982 347.227875 267.137787 158.753738 274.135162 79.051819 275.143768 149.739502 277.159515 392.052551 279.138 158.166718 279.165192 53.383087 279.174744 765.369141 286.136719 47.709023 289.157898 149.729446 291.172882 433.57608 295.167145 100.284515 295.173248 95.278633 297.185974 53.929672 301.161285 198.122864 305.151367 53.153942 309.183197 179.592346 311.162109 103.304893 319.16745 453.010376 337.177246 80.294662 355.18985 216.848312 400.023285 56.854668 END IONS BEGIN IONS TITLE=CCMSLIB00016270203 PEPMASS=260.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ILEPCIMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cc2c(cc1)OCO2)N1CCCCC1 INCHI=InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2 INCHIAUX=BLPUOQGPBJPXRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270203 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270203 SCANS=6375 36.001648 23.132832 37.005924 40.19059 38.017242 37.055168 39.023396 458.057983 41.038895 901.748596 41.04406 43.230892 42.034019 47.654957 51.023483 24.395294 55.017689 127.223221 55.053905 51.508286 56.049778 41.406651 63.022736 596.089111 65.039108 183.320801 67.054413 159.560944 69.069763 1510.641357 69.078209 31.447029 69.725159 12.795283 70.027687 42.185577 70.065987 111.302109 77.03965 98.942436 79.054352 60.737877 84.080582 266.43335 86.096626 1073.761475 86.103203 28.713037 88.885147 24.05722 89.00898 36.875488 89.038658 18272.111328 89.0485 222.137177 90.069893 12.992534 90.216949 11.376429 91.05439 752.056091 91.060837 35.183643 91.956207 14.687119 101.038971 56.24308 112.076111 899.581421 117.033302 10438.03418 117.044724 106.785156 117.724258 10.344528 118.040016 22.874456 119.050743 52.123249 135.043503 180.73201 145.028198 9912.240234 145.037842 191.255173 147.044174 2698.158447 147.052094 114.012489 159.079102 27.438774 163.036591 99.213234 163.042938 140.412445 175.038986 12837.206055 175.054993 23.915129 175.912537 11.381483 175.931335 11.447294 176.031662 36.692879 176.05423 16.840506 189.091034 48.707714 202.120346 26.252823 206.114349 21.428358 260.128387 1494.499268 END IONS BEGIN IONS TITLE=CCMSLIB00016270204 PEPMASS=469.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ruboxistaurin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CC1CCn2cc(C3=C(C(=O)NC3=O)c3cn(CCO1)c1ccccc31)c1ccccc12 INCHI=InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34) INCHIAUX=ZCBUQCWBWNUWSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270204 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270204 SCANS=6376 42.034035 386.702362 44.049019 75.101639 55.053745 79.438606 56.063313 87.141884 58.06517 7708.825195 68.04969 234.954544 72.081673 109.837563 82.065269 1056.250854 84.080742 2186.159424 98.09639 2881.046387 98.103729 147.827301 106.065186 48.573948 116.105804 60.013813 118.064873 431.974426 130.064987 218.364868 239.082642 30.89831 249.06842 61.040436 263.081757 114.871025 275.080139 41.262424 284.078552 38.105591 289.097046 989.275146 305.090149 84.102608 307.123077 258.18399 323.121826 113.616791 336.154327 139.391464 337.135986 76.285545 338.088257 30.264372 338.095154 50.497551 340.107605 78.508736 341.129395 270.546783 351.144531 60.191471 353.161102 217.446182 363.113556 73.395752 363.148712 318.390106 365.116394 13.176326 366.120392 24.036983 368.13916 64.201447 377.213348 78.463936 378.12381 125.504539 380.139862 627.079529 382.158356 110.463501 383.120453 111.109787 384.135803 1177.09668 390.129852 54.094894 398.150452 2198.128662 406.156158 481.112152 407.138763 123.412926 407.144531 127.958031 424.166412 3324.246826 426.168091 16.769911 469.223785 14721.944336 469.255493 42.327713 471.207825 78.985725 END IONS BEGIN IONS TITLE=CCMSLIB00016270205 PEPMASS=636.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SLV-317 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2n[nH]nc2CN2CCOCC2)CC1Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C30H31F6N7O2/c31-29(32,33)21-11-19(12-22(14-21)30(34,35)36)28(44)43-6-5-42(16-23(43)13-20-15-37-25-4-2-1-3-24(20)25)18-27-26(38-40-39-27)17-41-7-9-45-10-8-41/h1-4,11-12,14-15,23,37H,5-10,13,16-18H2,(H,38,39,40) INCHIAUX=SXASYKWUZQHLET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270205 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270205 SCANS=6377 41.038284 44.977772 44.051723 44.301968 53.03878 38.53083 56.049622 299.929626 58.064823 124.415855 68.049156 351.826447 70.065048 299.569946 72.044067 64.024765 72.080788 130.513229 77.03894 79.388435 80.049423 136.931229 80.947426 38.863686 81.043549 44.881168 82.065605 200.846649 82.94574 42.247665 83.060143 185.961777 84.044785 67.957611 84.068306 269.883972 85.0522 1124.752197 88.075638 335.709381 88.079239 49.753521 88.089729 33.701088 92.049362 58.178993 94.053734 31.6404 94.066452 281.610901 95.060509 75.02523 96.045578 44.430653 96.055496 941.919739 96.081741 183.602753 97.073669 32.724239 97.076767 187.933441 98.060234 198.152191 100.075554 8490.87793 100.089516 40.802364 100.096954 34.981041 101.072128 44.997532 106.065071 40.22105 107.059441 57.306267 108.067833 207.808624 108.08004 82.596497 110.058685 125.300926 110.064919 52.808735 112.077339 99.565422 114.090462 60.65929 118.055275 39.691154 118.065186 584.160461 121.077599 78.939278 123.090408 105.01416 124.075592 240.178223 124.081154 40.103065 125.070747 53.039295 126.089294 189.09259 127.085609 95.187469 129.069077 211.389053 130.064926 5214.028809 130.07756 74.056557 131.071884 124.724358 132.080109 253.971161 133.074081 54.017769 135.092392 67.564026 136.075562 484.814087 144.080475 219.995148 149.093567 50.938107 150.100998 92.880928 151.08728 117.28891 153.102295 1735.529053 153.111542 32.94733 154.065491 64.505569 154.099762 72.506187 155.11734 173.42775 156.080414 1491.054199 158.058777 30.209818 158.095779 41.83065 167.073303 39.997227 168.079529 143.843979 178.108749 42.776058 180.080658 47.37553 181.108246 1807.075317 182.082275 77.959335 182.120056 42.170429 195.091599 140.510513 197.106735 330.322937 206.085464 45.618912 211.123047 37.567287 213.126419 57.31332 221.105392 82.464012 223.09758 123.928169 223.122925 57.496403 225.110184 57.746838 227.14209 90.693008 238.130112 58.861084 241.009338 126.140175 280.170563 36.162426 284.048676 299.197906 298.065918 385.43692 311.058838 32.381248 325.077667 235.368942 337.075256 147.815598 337.081848 99.731277 339.095062 48.785061 351.081848 66.306625 351.092529 32.429443 366.10556 40.022053 370.067261 61.241337 378.103607 75.374191 390.103668 258.007904 391.096405 44.257679 392.121338 214.683395 404.121796 90.806427 425.108154 769.371521 437.105103 164.283478 452.111053 31.992315 453.138977 34.904224 454.138428 31.175598 456.153595 108.116791 456.163849 36.653591 468.135254 40.199551 468.15036 2571.979248 481.180298 63.968094 494.166138 36.613914 504.145294 76.27771 505.180054 253.976791 507.192993 176.375946 519.191833 32.563179 521.177429 902.682983 521.192505 102.456703 522.170044 79.444649 549.184265 534.676331 608.244629 1298.924316 609.236023 49.434231 636.250427 3092.501465 636.31073 36.102718 637.248779 113.08831 637.261353 143.791107 638.250671 52.552597 638.266113 65.054367 END IONS BEGIN IONS TITLE=CCMSLIB00016270206 PEPMASS=604.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Draflazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl INCHI=InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40) INCHIAUX=IWMYIWLIESDFRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270206 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270206 SCANS=6378 42.034554 58.872299 56.049248 125.682335 58.064659 40.642532 68.050102 92.488869 69.04496 98.575752 70.064941 310.60968 72.070183 25.365299 72.080788 79.61306 80.050117 109.568497 81.04496 34.167336 82.065063 170.73941 83.059952 194.094666 84.082687 32.5434 87.092247 17.960018 94.065651 75.780746 96.068665 30.725447 96.081726 28.090031 97.075981 4576.310547 97.088432 148.67598 98.070984 26.235458 98.083572 902.029724 98.096428 64.413254 99.054314 40.893379 109.045166 194.887329 109.087044 47.167011 111.091164 196.564484 111.103165 46.050858 113.070946 20.394321 113.105904 88.971474 123.061966 188.081696 123.092163 35.544025 124.099426 231.982971 137.105316 15.49452 139.123367 83.828209 141.087936 154.112167 152.129852 31.585373 203.067245 96.587357 300.046661 70.872314 300.055359 262.134766 302.047546 180.959213 302.055115 157.673798 304.051453 86.011993 314.172485 58.4715 329.184265 55.569702 341.181122 496.577728 341.188446 34.683895 342.176666 80.858688 342.190308 2609.848633 342.206696 57.197498 342.213959 31.703436 343.212433 64.860634 355.185669 31.432249 355.198029 5339.064941 355.221283 75.267509 356.188507 55.87569 357.21283 139.879089 383.194427 115.208954 400.220123 4973.390137 400.252869 12.486814 401.203766 35.024818 401.241943 99.899788 402.230377 91.904083 559.184021 1075.329468 559.189453 66.399338 560.176636 39.225845 560.201233 45.920055 560.239136 18.568684 561.179138 847.672546 561.184387 81.356636 562.174805 50.716652 562.850098 13.935403 563.192017 34.484745 604.198425 55.890572 604.205566 349.19696 604.213989 26.831768 605.194885 28.714964 606.189453 71.748505 606.200867 158.243011 END IONS BEGIN IONS TITLE=CCMSLIB00016270207 PEPMASS=290.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=QUINETHAZONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 INCHI=InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17) INCHIAUX=AGMMTXLNIQSRCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270207 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270207 SCANS=6379 54.033447 398.336578 63.024143 117.941849 72.984528 136.810638 74.014595 94.559074 75.023148 168.599609 90.034439 242.602478 98.99894 126.157516 101.038177 110.334999 102.050217 116.217827 103.054054 235.473053 108.984825 213.000351 111.000366 96.970512 114.010582 92.109528 118.052673 122.204414 118.06514 87.286644 122.996765 178.011703 128.048798 458.812683 130.065018 1124.915161 136.976898 148.081055 137.014816 39.865841 138.011337 78.833824 140.050247 209.733521 145.040283 134.094345 146.060684 166.898727 146.877548 17.67135 150.010773 51.558849 151.017883 274.141174 154.00354 98.662872 158.059219 847.888489 164.026382 2411.954834 164.998718 182.873688 166.021484 268.235291 167.013992 47.231339 174.076096 138.447845 174.083267 107.784119 175.015518 154.528152 178.004547 537.688293 192.021439 849.323547 193.028503 4627.714355 195.024628 253.369461 208.015991 125.219238 209.002991 84.913315 244.978424 363.776184 273.009552 5071.755371 END IONS BEGIN IONS TITLE=CCMSLIB00016270208 PEPMASS=427.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Garenoxacin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1NCc2c1ccc(-c1c(OC(F)F)c3c(cc1)c(=O)c(C(=O)O)cn3C1CC1)c2 INCHI=InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30) INCHIAUX=NJDRXTDGYFKORP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270208 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270208 SCANS=6380 41.039608 161.004272 55.017769 115.099693 67.054169 77.385452 77.039162 66.521576 100.018547 73.93222 104.048683 51.601723 115.054077 342.947968 128.049316 111.175865 128.062851 72.038673 133.043579 43.782658 153.054001 33.038624 153.069 100.735031 154.063797 365.377014 165.068344 74.089043 177.070618 70.775047 179.085464 48.303867 182.062592 397.020721 183.061356 80.446724 188.062958 85.732307 189.068665 377.120422 201.068588 53.13335 202.076553 130.842239 203.086212 341.971619 204.07988 67.22271 207.067078 77.162727 208.066269 86.850548 209.070068 89.814774 215.083725 122.397255 217.06424 84.068176 218.07341 211.371429 218.097443 50.395149 227.0737 30.766766 228.078064 193.211411 228.085922 116.945686 229.098831 84.782318 230.099304 217.831924 232.07756 133.824402 233.083298 239.124237 236.087296 142.097305 237.073975 152.433838 238.066269 56.546806 241.088409 234.015701 242.096008 276.126984 243.105728 41.934361 244.075333 481.058533 245.116028 115.436546 248.085602 144.700714 249.07402 67.432487 253.08876 52.514027 253.101822 91.996368 254.098404 315.546082 256.074249 271.818787 257.082825 1981.817383 257.09317 92.845161 258.070282 58.213524 259.101044 317.708954 260.067139 68.871918 260.082306 110.157272 262.106018 69.906494 263.075073 64.202309 264.080872 261.242096 268.110535 120.009331 269.083588 307.547516 270.091064 1529.273438 270.128632 381.786194 271.082458 71.621124 274.085541 468.037262 274.111053 139.006958 277.090057 331.020264 280.111267 334.773041 281.085632 118.222038 282.091003 622.894165 283.098877 1702.762451 285.079254 1911.487671 285.093628 51.004272 286.086426 8955.585938 286.102325 119.290283 286.125153 93.240074 287.07901 203.648849 288.100952 136.196106 288.135498 54.330353 290.097778 1075.645874 290.135132 107.550491 291.108246 175.744003 293.079559 44.690617 295.100067 149.558456 296.09552 103.84967 296.106781 1086.589966 298.087402 438.77536 298.110199 163.05249 298.12262 6385.162598 299.117096 63.528683 300.09726 227.095139 300.106506 214.954453 300.138184 52.825279 302.096375 139.892578 302.108215 326.556641 304.077515 1791.621094 305.0849 6761.033203 305.10083 69.583595 308.108185 202.478729 310.089447 57.168003 311.09314 94.553162 312.06488 1049.887573 313.11087 91.212128 314.104462 197.037674 315.127014 348.802185 316.134277 444.032837 317.084351 135.904755 318.092804 1357.51355 318.116455 126.617332 318.128845 1447.340454 318.146698 37.869946 320.1091 434.109894 324.084381 300.407806 324.102661 247.195343 326.109039 352.861359 326.117889 4306.14502 326.132751 27.252455 326.139954 50.642632 327.111633 235.240692 330.059326 55.624672 330.074036 36.296635 330.091614 60.938786 331.058319 49.195812 332.070251 403.243469 332.08783 61.398396 334.123749 156.115173 336.130463 65.491394 338.099457 1769.330322 338.131927 94.180443 338.137756 82.997047 341.127228 132.398163 343.138031 139.708572 343.146484 849.215088 344.108398 170.326416 346.123962 4919.08252 346.139709 130.257446 350.081238 59.514706 352.092865 40.734043 352.099945 67.032524 363.150726 241.50708 366.130737 4809.227051 366.149506 78.312836 372.104919 491.448792 383.148926 118.669701 383.158997 141.574341 392.107422 90.082466 410.11969 874.71344 427.144775 376.08551 END IONS BEGIN IONS TITLE=CCMSLIB00016270209 PEPMASS=343.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cilostamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CCCOc1cc2c(cc1)[nH]c(=O)cc2)C1CCCCC1 INCHI=InChI=1S/C20H26N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-17-10-11-18-15(14-17)9-12-19(23)21-18/h9-12,14,16H,2-8,13H2,1H3,(H,21,23) INCHIAUX=UIAYVIIHMORPSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270209 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270209 SCANS=6381 41.039051 115.909531 43.054863 284.368469 55.054432 3465.375 55.057953 62.190228 58.028683 17787.611328 58.037174 184.212219 69.033768 310.168884 83.085709 2445.91626 100.075478 28724.892578 100.08429 109.46315 100.978737 12.855174 101.070435 127.708466 101.197296 28.774052 101.495995 12.198097 144.044205 2054.854004 162.054596 4990.439941 162.065018 201.823746 162.94075 41.806087 182.135269 68.099869 182.153809 14688.631836 182.164337 115.486404 183.680466 35.303349 END IONS BEGIN IONS TITLE=CCMSLIB00016270210 PEPMASS=322.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dopropidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC1(OCC(COCC(C)C)N2CCCC2)CCCCC1 INCHI=InChI=1S/C20H35NO2/c1-4-10-20(11-6-5-7-12-20)23-17-19(16-22-15-18(2)3)21-13-8-9-14-21/h18-19H,5-9,11-17H2,1-3H3 INCHIAUX=FITWYAUFKJXWPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270210 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270210 SCANS=6382 38.015682 52.198025 41.039982 202.513336 42.034534 218.547089 43.05434 55.742836 45.033566 26.999537 51.022537 118.338745 53.038746 338.167572 55.054554 1884.746094 55.060844 88.811005 56.051388 102.627411 57.033485 72.909897 57.070202 192.162231 65.038414 151.923767 67.054382 5193.192871 67.063354 53.941013 67.068703 16.340326 67.641151 30.021933 68.049377 74.326309 69.070557 43.976395 72.080833 137.099228 77.038536 5504.8125 77.045403 53.442455 79.05407 6847.97998 79.062462 226.104523 79.55307 15.549665 81.069527 287.77301 82.064484 36.961922 84.038528 12.89677 84.073151 37.791058 84.080742 6759.666504 84.091064 145.363327 84.783798 12.911482 85.077408 11.914052 86.061272 67.367455 91.054413 3994.231689 91.061783 31.195482 93.069969 7856.235352 93.079887 66.070297 93.860146 12.195006 95.049095 224.656799 98.09713 65.49485 103.054688 125.424942 105.04541 197.969177 105.070236 872.254883 106.077934 157.582825 110.096741 1285.940063 112.111023 46.519245 119.085289 143.31015 121.10096 860.829956 121.108421 42.057285 128.106812 2197.20752 129.104309 30.26741 184.16954 74.450157 200.163986 316.150879 202.180359 2203.820557 END IONS BEGIN IONS TITLE=CCMSLIB00016270211 PEPMASS=427.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=897644-83-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1 INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29) INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270211 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270211 SCANS=6383 39.02216 296.496674 64.018333 244.946854 66.034119 2067.269775 67.018097 291.596283 81.045982 70.023972 91.029007 331.935608 93.04496 1575.367188 94.028702 127.505623 95.028969 1965.012207 95.043785 79.680908 96.055672 1389.836792 111.047585 115.773033 118.039772 2952.506836 120.056213 848.06488 121.039528 5342.193848 123.034851 707.558167 132.056259 267.114624 133.043839 2271.500977 137.049469 446.814301 138.033539 204.498123 140.049179 1012.882751 143.0056 6483.273926 145.002045 896.851807 146.034698 14849.37793 160.055496 2477.959229 167.059753 698.361633 170.039749 1688.12085 186.058441 359.692383 187.066559 8269.004883 189.052963 99.247185 214.077957 50056.257812 214.096603 453.000824 214.926239 50.155064 215.265076 38.749062 230.072037 436.690704 239.072449 4168.937988 239.084335 119.302628 257.080597 645.295959 258.066833 512.583618 END IONS BEGIN IONS TITLE=CCMSLIB00016270212 PEPMASS=396.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=morniflumate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCCN1CCOCC1)c1c(Nc2cccc(C(F)(F)F)c2)nccc1 INCHI=InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24) INCHIAUX=LDXSPUSKBDTEKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270212 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270212 SCANS=6385 41.038593 130.740601 42.03384 597.558777 58.065956 427.093323 70.065285 3722.060791 78.033234 161.329697 84.080734 2005.721558 86.096611 623.906677 114.091492 22678.474609 114.952744 58.461815 132.101822 564.184265 145.025986 209.716354 265.058044 3978.451172 266.081604 107.513939 309.085388 1280.008911 309.095703 159.998779 END IONS BEGIN IONS TITLE=CCMSLIB00016270213 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=galanthamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3 INCHIAUX=ASUTZQLVASHGKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270213 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270213 SCANS=6386 39.023712 48.293411 42.034611 87.575531 43.01812 142.16629 44.050098 377.99881 44.053082 39.827576 51.022381 59.429935 53.038628 250.593781 55.018108 2292.57959 55.025005 110.672173 55.054417 95.415535 58.065388 764.847107 67.054466 52.763855 69.033058 60.279484 77.038376 533.591858 79.0532 251.091141 81.034859 115.068008 81.071983 89.454643 91.053841 1104.94812 93.069153 246.553925 93.072769 72.463364 94.041023 153.620499 102.045761 91.619667 103.05442 305.202515 105.069946 949.445251 105.077728 71.780655 107.048141 130.546097 107.086479 79.132317 108.057762 80.668282 108.081505 55.25618 109.065613 289.518463 112.07515 24.907692 115.054855 488.484711 116.064499 163.299545 117.069916 304.928864 119.085426 59.949478 121.064468 299.296722 123.042801 32.931034 123.078896 180.160706 127.053665 340.412384 128.061798 882.161987 129.081741 12.941455 131.049271 267.743134 131.084961 142.012985 132.082367 194.32666 133.066132 44.026241 133.101685 59.619419 134.098038 157.887726 135.080002 719.994019 141.069 685.110352 143.046997 82.975143 144.056412 490.358429 144.090378 78.961441 146.071976 148.571365 147.043579 119.284805 148.088226 56.941616 150.090347 28.84289 151.076797 109.497635 151.097641 234.503265 152.061279 487.043427 153.070572 537.72345 155.049194 505.852173 157.065094 130.56723 157.099854 75.073532 159.080978 518.739014 160.052444 53.324951 160.082001 67.033386 161.060257 143.231232 161.097397 382.721191 162.107452 32.982292 163.072891 79.601608 165.070206 322.18692 166.077728 529.082458 168.058182 95.084717 169.064316 1303.56189 170.077255 31.736641 172.088943 60.617298 173.060272 98.216911 173.096573 32.279957 175.075302 733.423584 175.111786 603.512451 178.077881 99.748001 179.08551 377.169952 181.064514 1427.412842 181.102615 674.302307 182.072403 2345.218018 182.084076 22.818193 183.044662 2077.566406 184.089386 39.536625 185.096115 993.500061 187.076157 221.763824 189.070068 63.9296 189.090149 288.150665 191.086151 316.085297 193.102036 63.283012 194.075623 74.271149 195.076233 124.943466 196.090805 64.117706 197.058853 306.65448 197.096939 626.188843 198.067627 6467.728516 198.094635 98.564819 201.092804 82.282394 203.10672 1126.565918 204.104355 41.443176 207.07634 92.858147 207.079681 301.859589 209.066696 35.445461 209.095612 1383.007568 210.065887 293.330444 211.115067 28.307482 213.091125 15238.938477 213.109863 136.830948 214.065384 37.717854 215.279449 25.434837 216.076782 53.056049 221.098175 30.089218 224.083344 62.036987 224.092407 48.755085 225.091385 1409.102417 226.098206 127.195847 227.072891 58.713264 227.089523 41.860176 229.085449 349.460632 231.101318 3338.774658 231.11322 85.416679 239.106125 185.356064 239.113922 22.319317 239.127533 15.342043 242.096283 124.237343 245.120911 75.855614 254.520874 42.746548 255.126343 254.98674 257.129883 37.414516 270.147705 1077.299438 288.158325 728.370422 288.167175 23.7146 END IONS BEGIN IONS TITLE=CCMSLIB00016270214 PEPMASS=384.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brinzolamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2 INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17) INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270214 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270214 SCANS=6387 45.033787 1082.501587 46.065456 3440.341797 46.074104 20.117416 58.065113 128.312439 58.997353 73.255417 63.984913 242.11348 68.049721 91.620087 68.98156 157.798264 70.994751 115.927971 71.0494 475.948395 73.06488 378.455444 78.033882 138.845825 79.05352 132.632736 80.049385 306.212402 84.00312 194.870667 91.054359 149.361343 92.04995 125.888397 93.057114 448.995148 97.009888 125.288109 98.990265 121.630028 102.965721 183.943665 104.0494 811.515625 106.028648 130.274277 108.001579 59.673294 109.010254 364.755463 110.017906 794.585999 113.959618 106.326065 115.974915 455.891998 117.05484 127.473839 122.005661 293.998474 123.013336 331.856598 126.968307 104.869301 128.050659 178.835236 130.064819 401.732452 134.007095 375.961975 135.013611 3787.769287 135.027466 137.075745 135.089767 153.50296 136.021454 7092.115234 136.033249 227.321518 137.029373 7674.140137 138.017212 124.043297 139.150467 19.741011 141.000763 134.21933 143.968338 112.865273 148.021011 151.118134 149.999695 121.098793 151.0457 510.140259 151.690521 46.020512 152.016678 666.038269 153.046753 157.076416 161.029755 102.632759 162.036865 996.744446 163.044937 5419.821777 165.0401 104.407112 165.060654 246.781189 167.117569 319.305756 178.030899 286.086853 184.079727 120.549667 193.937012 115.347878 194.063156 415.79776 195.071381 3686.98291 210.057709 926.600525 214.994644 1449.818237 217.010284 7039.879395 217.841187 57.16713 217.961746 25.183411 220.949158 173.743088 221.934372 351.052521 231.022293 112.20565 233.003769 83.067574 243.024063 319.249573 258.026459 1075.928955 275.052246 550.654175 278.956055 5806.367188 280.952209 236.555145 280.971802 2903.621826 280.97937 183.108871 282.96524 66.604416 306.988403 1212.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016270215 PEPMASS=417.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aderbasib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1 INCHI=InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26) INCHIAUX=DJXMSZSZEIKLQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270215 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270215 SCANS=6388 41.039375 195.038757 42.034164 483.008636 43.018135 278.038757 43.02956 396.080322 53.038658 512.830994 55.017799 372.0 55.053852 495.860199 58.028217 99.164604 59.012886 1386.109131 65.038612 480.130249 67.054169 1977.37561 68.04937 854.883301 69.068382 95.316017 70.029152 496.816254 70.065269 129.147018 76.039032 1468.784668 77.023315 602.715698 77.038368 1862.930908 79.053986 5240.61084 80.013 807.500244 80.049767 1473.957642 81.03344 453.315247 81.069496 3710.217285 82.028198 755.896118 82.064972 1421.671997 84.045868 103.627647 86.023071 559.479065 87.018547 183.969238 88.038574 878.873352 91.053986 7675.841309 92.049271 283.972839 93.03434 57.740311 93.056717 722.658142 93.069466 2022.831299 94.064835 5275.622559 95.05999 138.424286 96.007874 1161.059937 96.044243 621.733765 96.080971 744.389404 98.023857 571.051147 103.0541 257.046356 103.058983 116.17469 104.049339 532.123474 105.042191 91.580101 106.028046 174.190964 106.065285 4571.833984 107.049332 1865.987183 107.072815 5297.777832 108.068718 99.485016 109.06501 2067.630127 110.060219 1621.052612 110.097504 91.268478 111.079788 231.475433 114.055405 242.938492 116.049194 700.375977 118.039879 260.44986 118.064987 2815.420898 119.04808 2832.023193 119.058411 212.01239 120.081253 1596.205444 121.039604 363.466644 121.075813 147.696365 122.079529 175.982422 122.085281 137.718338 122.096069 2443.102295 124.038803 541.664795 124.075806 1211.724731 125.094299 135.618866 128.034805 645.921448 130.085617 181.826614 131.07341 102.68837 134.059677 3230.500244 135.042709 266.558136 135.055801 583.901001 135.073074 79.246506 136.0755 553.64801 137.060394 168.930481 138.055191 823.707947 138.091705 383.007202 140.070923 439.232544 142.087311 591.318848 144.07869 92.056335 146.05983 1731.748657 146.0979 261.57132 147.044281 225.112671 147.092224 158.341599 149.071121 1000.685242 150.054276 593.654968 150.078964 571.683594 150.090759 1755.344727 152.070419 5375.464355 153.065094 101.424294 159.092606 160.549347 162.055237 1158.224243 163.121384 1507.544067 165.027237 67.740311 165.101822 308.994812 166.08696 5333.682129 166.925949 43.047543 167.043427 303.748322 168.10173 2551.056641 171.09259 109.268478 177.064743 434.387573 178.05011 113.727127 178.086533 1402.647339 181.096603 160.852982 182.078232 108.584496 189.102768 1915.234741 190.087112 66.593285 194.081406 4701.843262 195.090881 171.970261 196.06073 80.519379 196.072525 78.038757 197.061096 103.376747 209.092422 573.845215 210.072968 154.337997 211.083603 745.801758 222.076279 12551.026367 222.094635 56.203358 227.102264 22729.25 227.115662 240.081116 228.135071 143.722733 384.192047 1197.903931 END IONS BEGIN IONS TITLE=CCMSLIB00016270216 PEPMASS=355.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BRL-52656 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1 INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2 INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270216 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270216 SCANS=6389 42.034325 272.109161 44.049797 1080.730469 55.05489 685.639771 56.049469 812.291321 69.070366 336.644867 70.065689 2507.063965 72.08255 184.988785 79.053757 221.059402 81.070137 1469.602051 84.081139 331.646484 96.081306 173.86116 98.096649 28931.527344 98.108322 306.97052 98.384987 19.741966 109.045219 611.346252 159.041458 7614.343262 159.055969 83.857483 169.169418 365.699921 204.064774 92.817253 284.126221 66712.226562 284.146301 727.952515 284.953369 23.316818 285.321533 33.648998 285.453369 35.298084 285.552765 22.64646 286.741791 41.75568 355.199036 372.598267 END IONS BEGIN IONS TITLE=CCMSLIB00016270217 PEPMASS=609.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XL041 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3 INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270217 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270217 SCANS=6390 55.054546 22.46085 67.054466 47.994495 82.060822 22.625326 82.065056 863.244568 82.071617 68.445381 94.065567 41.460308 121.076042 1822.70105 121.085373 102.961693 129.069016 27.428091 135.088043 61.098122 135.091858 205.933563 136.096619 47.300442 148.098984 38.646049 149.106949 26.864899 158.97641 5518.755371 158.983475 45.517818 159.986191 46.557442 160.973389 3226.368408 160.981598 88.593277 160.9879 17.486814 162.210358 25.668957 162.969604 171.031601 164.035431 29.631105 179.048416 46.738258 187.007675 54.889332 188.012451 20.729603 189.002869 51.466511 230.060608 255.379471 243.071823 84.468102 265.030823 92.653053 267.026917 55.842747 297.123779 37.4259 314.081329 24.303133 324.056183 27.735395 325.112762 128.297424 325.117249 48.393654 378.096832 66.41497 379.10434 25.790615 387.088654 25.62561 387.09671 24.480789 405.108307 624.914246 405.113953 57.369133 431.124756 46.349514 432.131042 38.373108 445.128906 53.959583 445.14151 358.205353 446.135132 29.545893 483.119659 69.310478 485.118347 55.639267 511.105621 20.081644 511.111511 77.673637 512.111328 85.904236 512.118958 32.056438 513.11084 96.434074 541.100037 23.091564 541.119873 41.306854 575.082642 51.876965 576.084534 873.505615 577.091003 128.002396 578.084045 879.444458 579.079285 54.4953 590.581482 36.633369 590.68811 20.351521 590.889465 43.761738 590.929565 22.844788 591.044006 49.171227 591.060669 18.422874 591.068298 83.08535 591.079773 112.410034 591.109009 41600.886719 591.137512 279.874847 591.539917 25.106911 591.692444 23.882143 591.845154 21.009512 592.091492 209.874542 592.155273 21.548725 592.217529 37.187992 592.397827 19.393473 592.432251 19.640848 592.629761 44.204998 592.776611 22.395893 592.819946 34.564861 592.865417 27.269938 592.955078 18.32077 592.968201 72.309151 593.067017 33.38102 593.079285 143.375504 593.106201 32651.974609 593.135925 286.407227 593.294312 22.325619 593.311584 17.80039 593.320496 24.512697 593.353333 22.121359 593.383728 19.746452 593.463989 40.943443 593.481018 31.145603 593.570801 30.153244 593.603516 17.688347 594.563843 19.712759 594.699707 20.997978 594.776001 27.330507 594.965454 27.308271 595.150208 35.055923 595.216492 27.187574 595.478455 24.443161 596.122864 80.48233 596.884338 17.451027 596.90918 20.847807 609.118408 497.657318 610.129395 53.197765 611.107178 112.362724 611.115662 380.35083 1007.843689 33.266659 END IONS BEGIN IONS TITLE=CCMSLIB00016270218 PEPMASS=322.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NSC 663284 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2 INCHI=InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2 INCHIAUX=BMKPVDQDJQWBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270218 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270218 SCANS=6391 38.013668 66.116272 42.034161 963.292542 45.033352 181.833328 56.048763 857.428162 58.065411 511.561981 68.049324 519.645325 70.065208 7052.226074 72.080338 592.988403 78.033577 186.129837 84.0812 2280.077148 86.063904 118.620148 88.075996 188.073624 98.060524 2034.001709 100.075371 7478.546875 102.033257 1059.439819 112.076904 350.889526 114.091476 15237.383789 114.102943 231.806763 130.028931 358.885345 143.060318 340.606598 147.056946 81.751938 190.024445 76.075577 194.002289 341.077545 199.051636 699.302856 213.067673 141.641479 217.01622 1076.318481 225.063156 76.57946 229.085449 72.945747 235.027176 1396.3927 235.38974 27.0 237.028183 170.108505 237.041977 487.029022 269.112457 65.97287 286.115967 750.114258 END IONS BEGIN IONS TITLE=CCMSLIB00016270219 PEPMASS=328.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7862700 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(OC2=NNC(=O)C3CC23)C1O INCHI=InChI=1S/C17H17N3O4/c1-17(2)14(21)13(11-5-8(7-18)3-4-12(11)24-17)23-16-10-6-9(10)15(22)19-20-16/h3-5,9-10,13-14,21H,6H2,1-2H3,(H,19,22) INCHIAUX=UBZSYBDVYPMRKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270219 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270219 SCANS=6393 43.017838 90.419785 54.033745 254.804413 55.018009 374.773804 57.045219 93.23851 59.023136 57.364872 59.049763 35.308815 67.017868 52.484993 68.013145 78.741974 69.008095 275.901337 69.032898 198.501389 77.038658 28.092257 81.045464 158.554276 82.028587 368.637451 85.03952 2969.156982 85.048012 42.159218 88.428581 15.333762 98.036598 58.588497 99.05584 339.908356 116.049278 52.35144 127.049988 7357.452637 127.05822 92.863197 128.047211 56.023254 128.064682 19.967791 132.046463 71.181503 160.075684 443.365051 202.085831 36.465599 END IONS BEGIN IONS TITLE=CCMSLIB00016270220 PEPMASS=315.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABP-700 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1(OC(=O)c2cncn2C(C)c2ccccc2)CC1 INCHI=InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3 INCHIAUX=DRAFVCKNYNQOKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270220 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270220 SCANS=6394 40.018429 120.9104 67.028748 1087.964478 68.013283 1351.783569 77.038406 2982.338623 77.048325 50.685051 79.054161 4013.788086 94.941139 65.809128 94.948792 29.801186 95.000435 98.636162 95.015244 186.437149 95.024048 78416.539062 95.03569 1164.978638 95.042671 25.910528 95.306664 138.010818 95.312683 120.152534 95.449112 19.49873 95.594917 24.962578 95.699799 21.151321 95.710716 17.453663 95.92691 19.007275 95.950424 14.146163 95.983673 10.316726 96.020859 328.569031 96.104561 26.480722 96.133682 79.418884 103.054199 2723.645752 105.044228 78.70446 105.069817 26227.564453 105.07991 99.326637 105.086327 88.088326 105.27845 52.564678 105.580002 15.907743 105.720528 14.7265 113.034607 2293.280518 151.049988 304.611206 179.044617 529.852539 211.070831 1520.109619 END IONS BEGIN IONS TITLE=CCMSLIB00016270221 PEPMASS=392.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MIPITROBAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CC(=O)O)Cc1nc2c(ncc(Cl)c2)n1Cc1ccc(Cl)cc1 INCHI=InChI=1S/C19H19Cl2N3O2/c1-19(2,9-17(25)26)8-16-23-15-7-14(21)10-22-18(15)24(16)11-12-3-5-13(20)6-4-12/h3-7,10H,8-9,11H2,1-2H3,(H,25,26) INCHIAUX=NJDYXRUUHUXUDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270221 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270221 SCANS=6395 63.022919 94.518089 72.983246 115.036179 83.048218 384.052216 89.038155 2913.883545 98.999184 1293.871338 124.926788 113.82196 125.003159 139.90155 125.015396 154981.3125 125.028725 2565.115723 125.339691 276.094055 125.346733 213.956589 125.693329 37.416798 125.746147 28.108524 125.885338 25.086821 126.038704 19.05788 126.555855 26.992765 127.004448 143.738815 127.012054 14578.479492 127.024239 244.096893 250.07518 823.564392 252.070007 84.159172 374.082764 1902.41394 376.080078 360.731293 392.092041 3879.955811 394.089172 1170.20459 END IONS BEGIN IONS TITLE=CCMSLIB00016270222 PEPMASS=443.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=R-71762 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cn2c3c(OCC2CF)c(N2CCN(c4ccccn4)CC2)c(F)cc3c1=O INCHI=InChI=1S/C22H20F2N4O4/c23-10-13-12-32-21-18-14(20(29)15(22(30)31)11-28(13)18)9-16(24)19(21)27-7-5-26(6-8-27)17-3-1-2-4-25-17/h1-4,9,11,13H,5-8,10,12H2,(H,30,31) INCHIAUX=FASWMSDWHLSHQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270222 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270222 SCANS=6396 28.999495 42.465786 42.033775 56.999001 51.022808 86.439819 53.03886 166.376877 55.055805 73.065765 68.049942 142.628159 77.040306 39.108616 78.033684 9668.198242 78.04319 162.179138 79.054901 68.964897 80.048912 488.019989 91.054497 65.409012 93.058479 11.530692 94.065033 1293.428223 95.060379 404.154266 96.044487 844.104492 104.048866 363.194824 105.044518 1067.481812 106.065094 174.804749 106.841301 61.377571 107.061272 187.926163 118.063194 137.408096 119.060432 1974.038696 119.07235 28.575321 120.080872 176.092346 121.063866 44.39262 121.07592 39840.917969 121.089401 299.032227 121.404785 35.147274 121.923225 10.390056 122.03904 237.552551 130.065002 370.17514 132.068329 1887.475708 133.065445 47.156197 133.078293 26.948658 135.092621 267.956909 142.066574 97.734474 145.075775 121.207321 146.079895 108.536369 147.091705 21522.070312 147.104889 146.671585 147.624786 33.79932 147.80925 21.458155 147.922638 48.260712 149.090408 40.352337 150.034866 283.382111 158.022964 296.169769 164.050766 86.370453 178.026123 78.658279 178.032471 54.813725 179.035599 142.28038 204.045563 87.088402 205.041489 36.907333 215.061325 144.418945 217.052185 132.451126 218.051025 45.175335 219.057175 419.135925 223.066238 265.104065 227.061264 62.225349 231.057114 120.95121 245.072647 72.314888 251.064636 188.807129 253.077332 335.608368 259.085571 296.443176 263.061707 121.006752 279.083618 54.399197 279.093933 8799.02832 303.087402 112.650299 305.076508 46.751259 305.111511 150.632141 397.143524 75.835213 398.148132 74.438385 399.162476 5788.079102 425.14209 1727.471802 443.153259 947.004883 658.792847 11.500162 END IONS BEGIN IONS TITLE=CCMSLIB00016270223 PEPMASS=303.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Priralfinamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCc1ccc(OCc2ccccc2F)cc1)C(N)=O INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21) INCHIAUX=BHJIBOFHEFDSAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270223 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270223 SCANS=6397 42.438572 10.173965 59.027962 96.039955 83.029213 6809.365234 108.999794 50.757374 109.019394 104.701035 109.029251 105.024887 109.04525 173114.765625 109.057281 4353.728027 109.242607 10.292453 109.353683 474.63855 109.561745 10.504098 109.574127 33.985489 109.994095 10.650576 110.203308 11.340621 110.491859 22.721806 215.086716 307.985199 END IONS BEGIN IONS TITLE=CCMSLIB00016270224 PEPMASS=391.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161055 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2cc1 INCHI=InChI=1S/C22H16F2N4O/c1-22(2,29)19-8-9-28-18(12-26-21(28)27-19)13-6-7-16(23)15(10-13)20-14(11-25)4-3-5-17(20)24/h3-10,12,29H,1-2H3 INCHIAUX=HMRARORRDHCLOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270224 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270224 SCANS=6398 56.037743 60.473347 65.038101 30.141438 66.033569 206.491684 67.054077 194.031631 67.060699 79.140976 68.035767 81.551407 69.044777 48.576935 79.054039 110.063683 80.049049 102.77169 81.045013 54.25246 81.055458 41.390911 82.052101 202.593674 82.064812 107.124237 84.045677 161.114594 92.048996 119.891563 93.044441 548.859985 93.05629 82.06472 94.038284 47.23542 94.065041 940.034302 95.04847 1571.832886 95.058716 93.255745 96.081772 177.792145 106.06398 92.033089 107.068703 46.560894 109.06324 792.113831 109.076279 110.449211 110.056854 81.553757 111.055893 52.213463 120.057327 168.492004 132.054016 50.288818 134.071091 5398.379395 134.080017 58.687218 134.087799 45.454048 135.067535 34.115032 162.06546 413.188934 201.05011 88.185135 208.055176 108.13784 226.045746 100.591705 228.063187 124.781822 234.056046 36.928265 235.065109 52.91151 240.064392 175.775253 243.073883 71.430038 253.057159 76.912056 254.065048 34.735958 255.072723 103.665489 268.063629 125.680122 268.069366 27.726881 269.052155 292.432526 278.059387 83.457726 282.083282 97.873283 295.078918 576.571655 296.063293 639.526428 296.089294 134.884491 297.079681 148.673584 297.095062 1565.715088 298.126343 33.017189 309.095886 90.915306 321.091888 60.698044 323.075409 66.963783 332.102631 105.489197 333.095459 407.542267 347.110352 11664.680664 347.131012 134.139175 348.136505 61.260357 348.146942 83.644379 348.327576 19.856661 348.701965 19.072905 348.993286 21.025326 349.137787 42.036625 350.109131 29.680775 357.093506 183.438843 361.086426 55.886589 361.127014 230.513733 363.141357 1793.058228 363.169861 65.301636 364.212585 21.72827 373.125763 2280.720459 373.147186 34.965633 374.134125 65.162682 375.107422 607.059814 376.113129 7810.630371 378.076233 28.156267 391.104858 33.772957 391.1362 23035.632812 391.160065 69.843178 391.203552 34.603962 391.239502 18.999403 392.07077 14.439001 392.413879 15.803342 392.565582 11.914577 393.06131 12.40317 393.489502 21.392344 612.474609 30.128431 619.250732 37.399101 END IONS BEGIN IONS TITLE=CCMSLIB00016270225 PEPMASS=395.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KP-1461 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCOC(=O)NC1=NCN(C2CC(O)C(CO)O2)C(=O)N1 INCHI=InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24) INCHIAUX=SZWIAFVYPPMZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270225 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270225 SCANS=6399 168.063385 74.229424 182.045593 52.988876 253.089859 85.645203 279.146118 109.000458 END IONS BEGIN IONS TITLE=CCMSLIB00016270226 PEPMASS=373.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KP-1461 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCOC(=O)NC1=NCN(C2CC(O)C(CO)O2)C(=O)N1 INCHI=InChI=1S/C16H28N4O6/c1-2-3-4-5-6-7-25-16(24)19-14-17-10-20(15(23)18-14)13-8-11(22)12(9-21)26-13/h11-13,21-22H,2-10H2,1H3,(H2,17,18,19,23,24) INCHIAUX=SZWIAFVYPPMZML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270226 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270226 SCANS=6400 39.023499 133.565887 41.038776 589.298828 43.018105 228.954865 43.029457 179.17865 43.054565 487.900665 45.033794 834.090088 53.038792 197.205215 57.070168 2418.303467 69.008461 299.262604 69.033936 779.514465 71.048721 492.076904 72.055641 1022.424377 73.028404 1282.706909 73.039703 553.835571 81.034325 580.387024 86.03466 3692.876465 87.015816 119.271873 98.034622 313.739258 99.043839 1151.228638 112.011543 58.130974 115.061897 2106.508545 116.045464 852.171326 130.024887 1666.638916 141.040817 196.384079 159.0513 3835.857422 214.150848 213.610596 214.159454 141.897797 228.133804 183.916916 257.16153 1265.644409 END IONS BEGIN IONS TITLE=CCMSLIB00016270227 PEPMASS=468.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=319460-94-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C)c(C(=O)Nc2c(F)ccc(Nc3cc4c(cc3)c(C=Cc3ccccn3)n[nH]4)c2)c1 INCHI=InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32) INCHIAUX=JXSVVZKPEDIRTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270227 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270227 SCANS=6401 39.436039 32.866974 42.034439 23.237762 54.034473 138.80481 56.05014 144.656601 56.056511 23.941574 67.053474 57.380424 78.033539 398.733887 80.049316 107.382599 82.029053 44.205589 82.052994 41.501862 91.053307 20.432693 92.051498 43.376942 96.043037 22.316847 97.065041 14.571519 97.076027 2298.939209 97.08474 90.354706 98.04071 34.331745 104.049728 922.354431 109.039543 198.39328 117.057266 94.798317 119.073006 41.296703 123.034592 35.730431 123.05526 5417.702148 123.069221 31.009892 130.06485 104.003586 167.070847 27.931883 167.077072 26.934385 168.075592 23.324947 180.066925 24.874817 187.066101 34.352772 191.072113 34.025558 192.080414 696.643616 193.088364 1957.717041 203.876663 27.792801 204.084549 20.546598 207.102219 10.375395 208.099426 37.007294 208.106903 34.416752 220.087646 83.374619 232.074295 48.129791 252.069839 35.708855 301.110657 44.602051 317.12326 35.917763 317.132568 129.245743 320.125824 52.676479 344.111206 56.786377 344.120514 732.684937 360.159027 303.495392 360.167664 35.462925 372.124664 1604.709473 420.180878 85.290604 423.169983 47.197826 440.187805 1054.177002 441.182983 26.131775 468.078583 30.153965 468.122284 54.841194 468.165283 71.966316 468.194092 14289.958008 468.219849 80.18325 468.240448 13.834954 468.257446 24.796085 470.933838 12.877596 END IONS BEGIN IONS TITLE=CCMSLIB00016270228 PEPMASS=323.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Finrozole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(C(C(O)Cc2ccc(F)cc2)n2cncn2)cc1 INCHI=InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2 INCHIAUX=SLJZVZKQYSKYNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270228 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270228 SCANS=6402 43.029411 365.603882 43.033192 64.686577 57.014088 47.13377 69.943321 56.087238 70.025482 78.429184 70.040062 22880.59375 70.050751 213.033371 71.036545 215.027771 83.028519 366.08078 89.037758 193.5439 97.04406 72.591568 109.044449 9945.84668 109.055046 154.939285 109.065948 49.260189 110.052544 46.721088 116.048561 614.740723 116.056389 130.352982 178.076355 55.127541 224.087479 51.275093 END IONS BEGIN IONS TITLE=CCMSLIB00016270229 PEPMASS=498.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163073 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1 INCHI=InChI=1S/C22H19ClF3N3O3S/c23-15-3-6-18-17(11-15)29(21(32)33-18)12-19(30)28-9-7-13(8-10-28)20(31)27-16-4-1-14(2-5-16)22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,31) INCHIAUX=GXCACTNXGZGRGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270229 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270229 SCANS=6403 56.049839 473.98172 84.080795 2611.480225 94.064972 610.945862 112.075691 4939.799805 134.006363 164.810394 142.046127 423.377838 142.972198 119.054771 169.982285 11886.868164 169.998978 136.375 171.979645 1267.99292 197.9776 18322.664062 197.996185 139.804764 198.824234 48.282303 212.066742 198.106735 225.972244 5553.89502 227.96936 801.455017 255.109634 179.874115 273.121582 2939.343994 309.045837 75.671349 337.040314 126.786522 END IONS BEGIN IONS TITLE=CCMSLIB00016270230 PEPMASS=440.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Saroglitazar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28) INCHIAUX=MRWFZSLZNUJVQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270230 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270230 SCANS=6404 57.034832 104.066689 91.053528 75.908478 117.06881 40.966995 133.064743 161.923752 135.081772 104.256187 158.095871 171.956055 182.095551 250.54126 183.104095 897.66156 203.07753 259.651398 230.101395 243.21846 366.1521 545.369202 376.133514 79.866608 440.19046 815.127441 END IONS BEGIN IONS TITLE=CCMSLIB00016270231 PEPMASS=356.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2294548 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc(-c2ccc(Nc3nc4c(cc(F)cc4)s3)cc2)no1 INCHI=InChI=1S/C17H10FN3O3S/c18-10-3-6-12-15(7-10)25-17(20-12)19-11-4-1-9(2-5-11)13-8-14(16(22)23)24-21-13/h1-8H,(H,19,20)(H,22,23) INCHIAUX=LSOMVJPZOWEUFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270231 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270231 SCANS=6407 53.003075 49.302982 56.013622 85.365585 68.996933 81.36969 77.038933 135.094971 78.033585 31.916294 83.029266 172.832047 89.038857 263.788269 89.044518 37.787781 90.033096 372.87677 90.046257 129.293259 92.050003 47.695457 96.004128 50.567051 98.04026 1190.963501 98.049309 34.838882 104.049683 225.465256 108.02446 61.298969 110.040459 309.174377 113.993607 234.132248 114.03315 45.559628 116.049141 244.147842 117.045082 602.906616 117.057495 384.95932 120.044739 71.240196 122.005478 87.075829 123.03598 481.533234 123.043503 26.665834 125.992195 115.056046 127.001602 588.343628 129.044388 116.846329 130.02623 38.909599 131.060944 364.502655 132.045227 74.951958 133.052475 137.080887 136.042374 49.57703 141.006012 132.027039 142.012024 1895.135986 142.034027 12.956374 142.051392 32.450455 143.033295 41.18314 144.04483 35.45908 149.015793 38.103893 153.004715 437.736481 157.039703 24.79743 158.046799 42.777298 159.055786 135.159943 166.012558 11.186774 167.003464 24.300367 167.007812 716.409241 167.017883 24.695179 168.013504 95.870735 169.027939 51.824326 179.00705 25.090635 181.026459 44.725906 185.063889 21.764818 203.045563 64.888916 211.066391 23.64732 215.019501 20.439096 216.022171 27.82074 223.066666 21.691645 224.075577 48.313732 230.042755 138.976135 241.032913 43.076599 241.038422 125.822983 242.030334 84.302811 243.038605 900.290344 244.046204 1610.390015 245.058899 46.521648 255.040817 161.142288 257.053284 719.892944 257.058929 17.305128 257.066589 15.240228 258.048981 74.775734 258.061218 17.290934 267.039307 42.985676 269.045135 16.948164 269.054565 238.681961 270.037109 25.417513 270.049835 8262.77832 270.069153 15.519832 271.024017 58.201939 271.033478 992.589233 271.06424 10.514269 271.122284 26.051598 272.041504 104.398514 272.049255 82.361565 272.065552 29.459356 273.031128 10.947555 282.05011 430.506775 283.059448 72.906395 284.040771 28.82707 284.048187 46.458992 284.066223 458.104736 285.049103 1264.657227 285.055176 20.625526 286.049713 82.097946 300.060333 1425.377563 300.071381 32.865017 300.083832 25.240828 300.093201 40.233971 301.037994 36.906693 301.045135 147.136169 301.05896 106.017494 310.04483 64.898705 312.053619 55.173603 312.062836 110.384193 312.07019 11.336628 328.05481 153.969009 329.036407 78.582825 356.010376 40.493664 356.050018 3459.795166 356.07251 30.795567 END IONS BEGIN IONS TITLE=CCMSLIB00016270232 PEPMASS=330.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=468060-99-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)oc(-c1c(O)ccc(Br)c1)cc2=O INCHI=InChI=1S/C16H11BrO3/c1-9-2-5-15-11(6-9)14(19)8-16(20-15)12-7-10(17)3-4-13(12)18/h2-8,18H,1H3 INCHIAUX=ALGFQPMFHIDLFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270232 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270232 SCANS=6408 65.038795 1804.537109 68.997803 69.294128 77.038567 3617.42041 77.049469 60.26836 79.054276 3024.351074 89.038475 138.858459 90.045624 600.222717 91.05442 5536.541016 107.039841 118.584579 107.049316 4374.422852 118.041214 3962.318115 121.0289 96.288605 134.035034 163.476166 135.044128 13763.242188 135.055695 359.940887 165.069687 424.261169 166.948273 428.506226 167.087311 115.419106 168.9646 349.753723 178.077362 81.711395 181.063232 274.084656 194.946106 81.869499 196.960022 360.595947 198.938629 79.702187 208.084045 93.821648 210.068832 118.731644 222.938934 375.886078 224.083878 627.40564 224.932739 82.148903 235.073914 135.553284 237.054932 63.005524 251.072372 82.419106 252.068817 60.858459 253.079742 99.849251 330.996704 23220.412109 331.02124 83.161789 332.313385 38.704029 332.476593 10.571692 332.617401 53.72612 332.993774 6313.870117 333.013275 166.803421 END IONS BEGIN IONS TITLE=CCMSLIB00016270233 PEPMASS=413.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162912 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCc1cscc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F INCHI=InChI=1S/C17H12ClF3N4OS/c18-11-2-1-3-12(6-11)24-16-23-8-13(14(25-16)17(19,20)21)15(26)22-7-10-4-5-27-9-10/h1-6,8-9H,7H2,(H,22,26)(H,23,24,25) INCHIAUX=UCHFRKZERAJSOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270233 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270233 SCANS=6409 44.9804 41.422256 53.038319 211.988113 68.979172 98.117188 97.001892 40.493259 97.010643 27425.226562 97.021103 284.892883 97.227081 18.264236 97.586708 13.229249 97.603775 18.136702 97.642296 14.513579 97.725403 10.270054 97.875893 11.289577 97.885521 13.441434 98.090378 11.801692 98.11972 13.955369 98.682655 10.146843 98.879555 10.930539 99.006035 582.900269 110.998146 31.897631 112.002617 50.307392 150.0177 79.336151 153.020676 16.112318 163.005783 51.367874 165.019485 55.277607 179.000748 46.645084 179.14537 17.22504 197.978134 44.792969 217.040802 43.276814 273.003296 95.905136 274.035248 77.054672 276.036835 17.222479 300.01416 4138.3125 300.038086 28.6742 301.028534 41.071198 302.032196 45.73587 304.031219 44.461273 413.044769 126.674614 413.286652 168.605957 414.043518 31.892344 END IONS BEGIN IONS TITLE=CCMSLIB00016270234 PEPMASS=422.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=OPC-28326 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C INCHI=InChI=1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30) INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270234 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270234 SCANS=6410 56.049667 304.545013 57.033794 598.061523 67.054321 386.881226 77.038147 348.039886 79.054405 326.231842 80.04863 41.014194 84.081451 289.841766 91.053406 519.184631 93.070076 784.448792 103.053604 162.203857 105.056091 60.753109 105.070145 3697.555176 107.0858 80.675011 110.061546 103.929237 119.072876 46.800117 120.080879 4114.696777 120.09008 64.585678 121.064056 512.301514 136.113373 453.790588 148.02153 59.196793 148.029343 36.650234 148.076019 42426.332031 148.090149 184.154037 148.094589 16.978189 148.111893 127.67038 148.59996 12.934145 148.8358 17.878361 149.059753 14011.895508 149.110535 34.248985 149.121735 27.918692 149.532455 10.357115 150.075073 20.449862 162.128189 187.606964 174.127457 257.437714 188.141098 126.646957 190.122467 78.191017 204.102234 36381.804688 204.120193 222.553802 204.51564 11.634588 204.525925 10.901268 204.834702 24.159575 205.112518 109.990295 205.212509 15.30473 205.320526 16.329523 205.511002 23.150183 205.904678 15.184446 217.132416 53.762043 217.163895 32.645226 217.170456 141.734406 219.183472 143.11792 287.176117 753.360413 318.220856 70.992943 340.204071 115.275597 422.281799 714.277283 423.277496 26.527048 END IONS BEGIN IONS TITLE=CCMSLIB00016270235 PEPMASS=472.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-8033 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1 INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3 INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270235 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270235 SCANS=6411 109.076836 46.102917 272.116913 138.628525 300.102295 327.958008 300.113007 10449.298828 300.129242 105.282951 301.10791 25.290062 301.126984 37.069218 301.389648 11.450444 316.108185 141.166321 319.016266 15.564913 364.073425 49.833241 END IONS BEGIN IONS TITLE=CCMSLIB00016270236 PEPMASS=294.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Defensamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC INCHI=InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19) INCHIAUX=GBTVWZMJUZJPBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270236 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270236 SCANS=6412 39.022934 201.954437 41.039043 786.600098 43.015533 88.118034 43.054474 2126.889648 55.054447 152.080139 71.085625 456.367371 77.039009 42.335991 79.052475 100.82341 81.070992 155.188126 91.054192 9992.494141 91.065697 105.392738 94.04158 159.82782 99.080307 249.453522 107.048859 552.174744 108.080872 140.536575 109.065094 314.158783 118.066269 220.598068 119.049294 4695.723633 121.028114 208.944244 136.075821 10795.401367 136.748917 20.514721 137.059937 5453.083496 137.071701 37.382118 137.082993 103.394829 147.043457 667.376892 151.075317 194.75589 179.071106 1674.998901 196.095001 293.265717 END IONS BEGIN IONS TITLE=CCMSLIB00016270237 PEPMASS=416.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-9160 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O INCHI=InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3 INCHIAUX=RJWBOLLTMJMYNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270237 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270237 SCANS=6413 83.029465 87.881294 109.044952 2311.44458 109.050507 61.597343 109.058678 52.411869 155.060226 79.485291 158.060364 71.88237 183.056274 134.490585 185.048126 25.707983 187.048187 37.843346 200.057022 26.826828 200.082458 80.828407 211.051254 269.653259 213.054703 85.45063 227.067978 15.019761 228.076859 2807.515381 228.086884 15.839423 308.090454 54.393715 308.097595 20.898926 321.095795 14.708359 321.102692 156.10173 336.114777 733.233887 337.11441 17.295662 337.122314 3317.089111 338.114532 56.075371 338.121857 16.934605 416.108154 135.190399 416.114166 15.362396 END IONS BEGIN IONS TITLE=CCMSLIB00016270238 PEPMASS=438.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-9160 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O INCHI=InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3 INCHIAUX=RJWBOLLTMJMYNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270238 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270238 SCANS=6414 140.069778 23.147703 234.034103 24.537563 249.052856 30.051394 250.053635 51.968521 250.059052 94.426659 344.080566 22.147064 358.098358 133.040924 359.10141 90.975739 359.105835 191.159073 END IONS BEGIN IONS TITLE=CCMSLIB00016270239 PEPMASS=532.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cobimetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1 INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2 INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270239 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270239 SCANS=6415 42.034637 97.279701 43.018364 65.151428 55.054695 191.246109 56.049747 1232.854858 56.055328 58.258434 67.042137 66.595421 67.054642 214.835129 68.049927 69.37252 69.034149 21.441925 70.065277 219.172806 77.03833 121.330376 79.053711 96.980461 80.050003 326.563385 81.069901 215.828384 82.064865 436.289185 83.07325 106.267372 84.080597 23885.523438 84.090424 204.117874 84.347 11.560184 84.735168 12.577203 84.897774 22.390892 85.073517 11.353271 91.054756 107.202469 93.069832 464.658997 94.064575 142.877121 95.085495 466.249939 96.081161 348.045135 97.10141 60.179142 98.096664 345.991852 98.10144 60.0028 105.069817 209.482697 108.08139 137.903412 110.096657 1471.614014 110.106277 48.920471 111.080063 43.322277 112.078209 118.218033 112.111694 419.644135 112.121513 68.423363 114.092133 109.450928 120.080696 82.536102 121.088425 33.357471 122.096977 2894.65918 123.081818 23.988184 126.091736 464.475647 128.106171 323.497223 137.105942 283.838043 139.099258 167.429321 139.12294 1207.000488 140.107437 1758.694946 141.114655 52.355183 157.133682 1957.047729 183.112839 102.890282 201.037888 10.998749 221.044632 102.798866 229.031387 23.316467 246.070129 29.452967 249.002121 20.712481 249.039703 23936.111328 249.052902 67.243385 249.062561 74.958328 249.163666 34.059456 249.202744 12.640331 249.334717 21.145514 250.001144 25.136047 250.034546 131.256454 250.053619 121.834091 250.137527 18.765377 250.244354 27.595114 266.060913 143.355835 266.069458 58.461163 277.059326 44.476284 334.093231 44.735706 348.102203 37.971741 357.12085 50.309269 359.137177 54.223095 375.944305 2627.765869 375.96109 56.189091 376.951019 16.62693 385.157501 10.807307 388.151031 35.966007 471.011322 16.756224 484.046722 213.309998 485.03421 58.0965 497.030273 45.412441 497.049316 57.194153 503.044098 10.320244 514.059204 886.634827 515.088745 16.667786 532.069275 1961.189575 532.135742 29.750353 END IONS BEGIN IONS TITLE=CCMSLIB00016270240 PEPMASS=442.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [CCS=198.336]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1 INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27) INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270240 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270240 SCANS=6416 228.040222 116.033211 228.046082 74.883842 442.111084 340.411896 END IONS BEGIN IONS TITLE=CCMSLIB00016270241 PEPMASS=420.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [CCS=203.283]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1 INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27) INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270241 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270241 SCANS=6417 44.979603 59.741062 56.049812 124.366905 70.06562 119.422821 97.076012 304.066559 99.091637 2843.677734 99.103477 48.665749 156.111038 76.602051 158.128525 370.681335 183.05072 54.932194 183.060226 765.661621 196.068863 140.761795 199.030975 170.298569 227.033905 446.198853 228.039993 7320.52002 228.055664 118.888176 229.035141 70.162537 229.338379 28.848593 229.475403 13.444443 230.030045 3107.504639 230.093765 13.600657 231.041885 38.03117 232.02597 322.548309 262.985291 81.02739 263.009308 31467.732422 263.028442 187.602798 263.479248 29.631287 263.66217 40.589581 263.990967 59.334423 264.044006 28.183197 264.550415 20.683733 264.715088 22.587219 265.006409 5431.575195 265.017609 76.382713 END IONS BEGIN IONS TITLE=CCMSLIB00016270242 PEPMASS=584.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ITX-5061 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270242 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270242 SCANS=6418 41.03896 81.860443 42.034882 375.063019 44.049744 92.981659 45.033909 179.375076 56.049923 468.030426 57.057419 777.705688 57.069786 38.764503 68.0494 174.860046 70.065147 4280.557129 70.07193 44.617809 71.074501 51.598515 72.044464 83.105621 72.08007 27.462856 84.08078 1953.200928 84.086029 72.40374 85.03878 27.936255 85.052376 49.57362 86.059647 1111.036987 86.09655 482.616486 86.102783 34.520134 87.056412 42.708111 87.067886 2525.293213 87.081154 16.183548 88.076439 63.948254 96.078957 53.658894 100.0756 2651.934082 100.083046 139.91423 101.071609 17.167307 112.076088 26.626413 113.932762 42.615494 113.968102 25.99173 113.992538 16.728462 114.012474 36.52401 114.081787 78.279762 114.091606 74068.164062 114.104164 718.578552 114.15934 11.996923 114.283157 20.163452 114.40255 54.883224 114.409195 27.169746 114.542503 14.232952 114.651703 20.952915 114.757507 15.723503 114.797897 19.760471 114.813301 16.898239 114.823975 14.038774 114.844048 15.067674 114.860939 13.756717 114.869827 24.124285 114.901474 23.454222 115.009117 14.240411 115.031837 30.229719 115.04393 31.492149 115.369217 20.142733 115.416962 21.900209 115.510223 14.688217 115.524506 18.476116 115.557549 20.509171 115.604332 13.570553 116.089539 36.817215 116.100067 62.952644 141.067001 44.990963 169.065582 40.59214 171.041672 78.207367 171.08107 65.874008 197.05899 611.991394 205.097382 155.765472 220.121475 239.032242 220.140717 30.845951 221.118134 54.437565 257.143524 80.91433 258.147522 178.16655 258.152222 41.593655 259.152924 47.407799 284.127686 593.568115 584.23999 732.497498 584.246826 102.491959 585.233215 76.112755 586.257874 21.598988 END IONS BEGIN IONS TITLE=CCMSLIB00016270243 PEPMASS=485.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-813160 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1CC(NC(C)(C)C)CCC1N1CCC(Nc2ncnc3cc(C(C)(C)C)nn23)C1=O INCHI=InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29) INCHIAUX=CMVHFGNTABZQJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270243 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270243 SCANS=6419 37.008148 94.403191 39.023804 249.855087 41.038361 228.405472 57.07021 1675.523926 57.075592 89.578934 60.04467 572.543335 67.053589 88.344284 68.049118 112.942551 70.065704 123.01046 77.038498 82.572121 79.05407 1029.424316 80.049004 74.546326 81.070068 92.436279 82.02813 30.822948 83.060791 437.396942 84.044472 1508.929077 85.075249 110.667694 86.059792 99.261536 91.054482 257.968872 93.069611 70.831718 94.063576 199.53093 95.05719 26.253639 96.045868 166.731339 96.058571 92.457985 96.080963 3040.545166 98.062233 78.112572 98.071442 2194.756592 99.05545 82.944778 100.087158 319.065765 108.054184 78.163773 108.080658 1904.256226 108.08683 49.404663 109.117989 22.833883 110.096352 31.44384 115.055641 59.351219 119.061996 74.554512 120.068222 217.100494 120.081131 90.570763 122.071373 54.484821 123.089951 129.547409 125.082153 399.366974 125.107338 261.917786 126.06604 1626.899292 134.096527 2670.935059 134.10675 71.771324 136.062744 163.535782 136.076431 53.215382 137.071259 126.680344 138.091431 478.707672 138.110962 51.479015 140.118668 267.922211 144.082474 71.405205 149.110168 49.368153 150.090973 87.9842 150.102234 3615.818115 151.121216 135.023575 151.382446 34.827862 154.134033 283.210114 161.080109 162.16423 161.107468 3429.57251 161.121597 73.424416 162.066818 228.50882 162.077423 124.403313 162.091782 988.570068 162.116943 50.398045 166.133102 1426.397705 167.116043 223.918976 176.117462 223.274033 178.133148 450.230927 179.091064 80.17926 179.116837 324.676575 184.14473 157.638016 192.124619 348.013153 192.131653 87.477058 192.150803 184.227356 195.163086 354.715393 203.129669 437.031494 204.113678 371.817841 218.126678 63.180336 218.14003 928.689087 219.098923 53.384903 220.154343 430.368164 221.141434 624.593567 230.140274 499.429779 237.170502 1193.777832 245.135666 53.163525 262.167297 293.672943 263.150208 1701.055176 274.025787 23.978062 274.176727 131.406403 275.161713 1485.056763 275.176392 64.197319 280.177582 1031.553955 325.214264 129.001862 352.224426 3187.223633 353.212952 211.452942 353.221558 380.939819 354.212891 194.954819 369.250854 8099.930664 369.281311 30.775389 370.236359 263.007507 371.231506 69.784401 394.234344 1088.130005 411.126831 31.078894 411.261322 24430.388672 411.285736 114.786903 412.244904 6261.308594 412.339447 16.241787 413.73172 19.172596 413.862152 10.753505 414.896423 29.414127 415.094788 10.798404 425.314209 1408.905518 429.272369 44114.386719 429.298187 381.203918 429.952972 20.43627 430.22818 17.7707 430.322662 10.109601 431.239716 16.208029 431.252777 20.382536 431.478088 33.242657 431.881439 19.509554 431.973877 16.801643 432.074036 18.004297 432.416901 11.181383 467.32193 1015.639709 467.439453 51.563473 485.334106 5926.624512 485.365112 50.919159 END IONS BEGIN IONS TITLE=CCMSLIB00016270244 PEPMASS=331.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL8425838 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1CC(Oc2nc(N3CCNCC3)nc3ccccc23)CC1O INCHI=InChI=1S/C17H22N4O3/c22-14-9-11(10-15(14)23)24-16-12-3-1-2-4-13(12)19-17(20-16)21-7-5-18-6-8-21/h1-4,11,14-15,18,22-23H,5-10H2 INCHIAUX=VXCIAOFJRBBRMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270244 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270244 SCANS=6420 41.038849 302.233582 43.054413 516.484985 43.061672 47.397091 44.049294 1530.761353 53.039001 99.224274 55.054333 1054.286133 68.049675 141.069916 70.02903 371.068237 70.065117 10445.871094 77.039604 114.503914 87.091583 369.609528 90.033554 524.231018 91.054314 60.909569 92.049202 182.55452 105.033783 121.480072 116.049576 939.103027 117.044312 351.199371 117.055702 83.286789 118.065674 284.045502 119.061096 156.394928 120.044937 299.056793 128.051407 91.796196 132.044189 1212.136841 133.038086 64.872528 143.060242 126.81678 144.044418 1330.348999 145.039627 7062.672852 145.052063 148.013275 145.076324 254.131348 145.863937 14.385499 146.059677 2789.882568 147.055542 163.752655 161.069839 117.504654 162.066254 4092.49707 162.075714 75.769333 163.065369 209.317139 170.073166 380.945496 171.055069 3820.741211 172.087021 107.652382 186.065475 796.876831 188.067108 23.920586 188.081863 27663.021484 188.091934 42.154625 188.098434 172.83519 188.106125 19.918419 188.490204 16.671165 188.609055 31.808519 188.865585 22.310165 197.072449 22.705374 214.097473 2997.435791 230.945465 32.21434 231.072418 56.550919 231.124237 39396.730469 231.141846 217.940262 231.266296 35.812397 231.565674 22.766758 232.050995 29.430483 232.101242 30.468363 232.190033 52.675262 232.511475 31.403339 232.864532 23.347685 331.177338 1149.593384 END IONS BEGIN IONS TITLE=CCMSLIB00016270245 PEPMASS=432.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4365146 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12 INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27) INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270245 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270245 SCANS=6421 130.028763 42.593468 187.086212 343.655334 289.129547 14.643009 432.09848 1415.04834 END IONS BEGIN IONS TITLE=CCMSLIB00016270246 PEPMASS=525.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1161925-41-2 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3 INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270246 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270246 SCANS=6422 91.053978 310.986694 339.15683 28.952339 339.167419 93.899605 361.147827 53.178089 447.235352 41.36084 505.23996 287.757202 505.244781 33.0 525.241577 17.849421 525.248779 45.401028 END IONS BEGIN IONS TITLE=CCMSLIB00016270247 PEPMASS=400.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pimodivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27) INCHIAUX=JGPXDNKSIXAZEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270247 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270247 SCANS=6423 55.018471 112.707886 55.054688 111.358917 57.033894 50.6278 60.024525 365.581726 65.038002 59.442318 66.04631 24.551399 67.054626 237.920074 72.054451 34.42738 73.028778 82.680161 77.038345 317.167816 79.053902 7742.032227 79.059868 87.951508 79.608505 18.851381 81.070213 458.495392 83.048889 124.525322 85.019485 50.087337 87.030891 17.954306 87.035225 678.124207 91.053459 564.504211 93.068596 51.01968 105.070442 238.099533 107.049889 71.177612 107.085022 3249.107422 108.02774 13.11834 109.063805 57.924862 112.029816 273.539337 117.069695 154.383148 135.080536 1056.481689 137.050491 342.012665 162.045883 1272.703735 162.061691 49.471886 221.06395 57.384396 231.047684 302.163208 248.02063 45.16489 248.032883 69.044693 248.074356 23423.603516 248.084839 57.308006 248.092621 63.479694 248.105515 28.709723 248.92392 16.676161 249.080856 10.047909 274.052704 3441.226807 275.041809 58.873318 326.123322 53.745445 354.144562 67.899773 354.15509 162.362686 382.14801 781.775696 400.157867 17912.488281 400.176331 175.680786 400.202728 15.885701 401.55777 15.655071 402.383789 26.296801 END IONS BEGIN IONS TITLE=CCMSLIB00016270248 PEPMASS=476.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=867334-05-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1 INCHI=InChI=1S/C26H26ClN5O2/c1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32/h4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31) INCHIAUX=AQSSMEORRLJZLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270248 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270248 SCANS=6424 41.038582 210.702637 42.033981 424.530243 43.041832 482.373535 44.049526 219.219559 53.040272 82.780464 54.033421 43.275921 55.054523 1190.808472 56.049606 3513.022705 58.064884 197.348694 65.037552 60.309994 69.069664 430.829865 70.064957 10226.62793 70.074348 207.360825 70.701408 32.554264 71.082054 122.405144 71.752747 16.629921 72.080269 705.00061 79.053566 115.95488 81.070175 112.889259 82.064796 92.444916 84.080482 6969.406738 84.086807 159.910873 91.05397 94.841103 96.081039 330.314178 98.096161 19448.197266 98.105309 63.654476 98.112404 93.336327 98.185516 11.354826 99.093529 278.67038 106.065811 191.813278 190.12384 117.170044 298.07132 49.014755 349.084991 76.579185 350.074951 150.417557 351.087646 127.244003 355.115417 37.45845 360.089386 73.484299 361.084991 40.751755 365.119293 39.002094 377.079742 1000.516479 377.111877 245.28215 379.078064 83.195152 379.098999 373.569611 381.09198 45.289375 390.087006 504.891235 405.111145 1793.225708 407.119263 30.755875 474.170715 83.792252 476.15744 68.121719 476.185242 4881.522461 478.480011 13.861802 478.707275 23.020552 END IONS BEGIN IONS TITLE=CCMSLIB00016270249 PEPMASS=285.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Midazogrel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCC(C=Cn1ccnc1)OCc1ccccc1 INCHI=InChI=1S/C18H24N2O/c1-2-3-5-10-18(11-13-20-14-12-19-16-20)21-15-17-8-6-4-7-9-17/h4,6-9,11-14,16,18H,2-3,5,10,15H2,1H3 INCHIAUX=YPIURPNVKACZQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270249 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270249 SCANS=6425 38.014938 85.531654 39.022678 150.13739 41.039097 638.118958 42.034367 141.689529 53.038445 863.78125 54.03363 303.242462 55.018307 374.04715 55.054821 560.192261 57.070236 67.27388 65.038742 1288.904907 65.04702 59.717564 67.054413 370.098663 68.036888 148.468155 68.049438 2272.255371 68.060654 153.581558 69.033195 244.301056 69.044739 7153.214844 69.053787 191.453659 69.069885 812.589844 70.026184 29.907852 78.033478 586.926025 79.054527 191.990524 80.049026 412.185547 81.044365 557.106323 81.057648 80.469398 81.069504 132.816925 82.029785 85.794441 83.03714 50.312786 91.054062 22599.867188 91.064095 162.826584 91.958237 11.789318 92.135338 15.286329 92.831009 18.946043 93.043709 89.86129 95.060211 2704.265381 95.082664 49.733318 95.832581 19.769053 96.044571 5152.566406 96.056068 73.194153 96.12751 17.510235 104.048904 62.914135 105.034233 107.932541 106.053032 332.275909 115.054314 73.035118 117.069534 58.575844 119.059624 298.711609 121.038452 148.851974 121.076004 7526.359863 123.055275 23871.332031 123.068604 169.224991 123.740135 20.661886 123.990829 13.202806 124.01458 18.17577 124.092781 26.425013 125.107651 15.438856 135.091965 564.671387 137.07106 81.089417 149.109558 139.835648 163.122726 75.784988 177.13916 569.35614 179.153702 729.92511 193.133804 411.173676 285.196381 6619.071289 286.191589 192.428604 END IONS BEGIN IONS TITLE=CCMSLIB00016270250 PEPMASS=276.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rolipram [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC2CCCC2)cc(C2CNC(=O)C2)cc1 INCHI=InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18) INCHIAUX=HJORMJIFDVBMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270250 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270250 SCANS=6427 20.340464 114.0 41.03867 111.0 44.013569 118.0 54.045486 105.0 55.018566 126.0 56.049702 141.0 65.043068 117.0 69.027718 22.0 69.069481 100.0 72.044273 53.0 77.038818 1237.0 79.054306 235.0 81.06189 127.0 83.036514 134.0 84.043907 353.0 91.052704 150.0 91.058327 227.0 91.060959 131.0 94.041901 245.0 95.062935 128.0 103.05394 3229.549805 103.059853 240.0 104.05278 94.0 104.919716 41.0 105.069901 242.0 106.065437 290.0 107.049156 243.0 109.027725 253.0 115.053604 81.0 117.069527 200.0 121.064537 147.0 121.070412 100.0 122.059196 116.0 123.074654 64.0 124.048836 110.0 124.054085 84.0 130.065887 174.0 131.049088 2453.0 131.060104 37.0 131.547836 29.0 132.058121 116.0 132.265762 67.0 134.034576 104.0 134.05275 122.0 134.059799 710.0 135.04274 207.0 136.087997 135.0 137.059433 610.0 146.070587 102.0 147.042175 103.0 147.049805 97.0 148.050125 395.0 150.066406 428.0 151.003235 54.0 158.060089 161.0 159.043655 77.0 163.076279 224.0 164.081238 187.0 166.085159 234.0 169.420151 11.0 174.171265 11.0 176.048355 472.0 191.070633 1102.0 192.032944 22.0 208.097153 425.0 234.146179 107.0 276.16037 77.0 385.481934 11.0 775.968689 27.0 817.791931 11.0 823.8125 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270251 PEPMASS=410.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL4365146 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12 INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27) INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270251 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270251 SCANS=6428 42.035137 54.340012 77.039543 33.907837 89.037888 27.834505 91.053909 150.72818 102.033676 98.551689 103.054588 733.201721 105.033691 80.97274 115.055191 168.008942 116.049385 390.844788 118.065788 134.187363 128.049164 129.483307 130.028854 678.859802 130.039749 54.839634 131.048935 24.484632 132.056824 70.417221 142.06514 125.402245 143.060303 957.238831 144.044678 13.120596 145.052017 240.851685 146.060196 1598.003052 146.066284 32.795666 146.073212 22.834698 160.075714 107.347626 161.071106 1271.990967 170.05899 70.19146 170.067215 54.216072 187.086716 13049.49707 187.09436 52.700932 187.103546 85.932121 188.390411 14.687293 188.543274 11.115377 410.115723 158.594513 END IONS BEGIN IONS TITLE=CCMSLIB00016270252 PEPMASS=503.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1161925-41-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3 INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270252 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270252 SCANS=6429 65.038712 85.283401 65.042336 28.106377 91.032806 55.980244 91.042244 62.35006 91.054054 15700.458984 91.060936 166.414764 91.065681 57.286026 91.677177 14.589437 91.983223 10.327248 100.111198 34.56155 105.070534 39.559685 181.054764 82.205948 207.072739 248.094452 208.081467 262.584961 221.086563 37.276711 235.104492 75.385948 247.106079 67.767555 271.104523 460.681152 339.166901 10667.482422 340.945892 17.517172 341.545746 18.921494 END IONS BEGIN IONS TITLE=CCMSLIB00016270253 PEPMASS=605.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telinavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44) INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270253 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270253 SCANS=6430 39.023781 61.893311 41.038521 104.54422 44.05024 265.832581 55.018555 96.053635 56.050095 112.696419 57.070148 1437.200439 68.050117 260.115601 70.028702 359.018616 72.080704 339.886658 80.012665 70.901756 86.096428 11120.491211 87.055565 131.209091 91.054092 3376.73291 93.070099 92.150764 97.041512 51.984196 98.023972 566.104248 98.095825 40.128784 100.111565 952.650085 103.054871 99.424042 105.069603 339.69281 110.0961 42.990498 115.122589 136.136368 116.034683 60.598179 116.054039 50.322536 116.106377 76.822174 117.069656 520.10437 117.102417 72.787598 119.087234 177.962509 120.080391 3246.305664 128.049515 9570.827148 128.061218 155.921295 129.043869 78.244011 129.070053 7635.687988 129.08226 222.382141 129.099655 46.325138 130.066605 179.834625 131.085953 909.810242 134.096313 2237.555176 134.110458 56.091381 136.039627 214.639252 144.077957 38.755966 145.087769 169.091721 146.060043 4125.353027 146.096191 4922.635254 147.080994 249.956436 154.085159 55.630184 155.060898 219.404816 156.044586 4511.954102 157.064041 112.565796 157.078629 56.113758 160.076935 95.515961 160.110168 76.530327 164.106781 1235.924438 171.076614 51.263844 172.075104 364.647034 172.083771 50.720192 173.070557 3955.805908 174.054535 2841.053711 174.068558 141.70723 181.077499 53.07407 182.05806 71.858528 185.072067 256.139923 186.094162 41.432766 190.085449 110.158745 197.072739 120.641258 198.092377 90.938766 199.050247 104.332184 199.086655 1641.05188 200.070358 668.335693 200.080826 176.047867 200.140732 55.635441 202.159134 16872.976562 203.174103 80.036728 218.154297 57.523506 219.185776 763.9776 220.168808 469.471008 224.081192 179.463593 225.066742 4079.990967 225.078598 261.638977 229.05481 48.088261 237.196045 5126.990723 242.092651 8140.270508 242.105713 67.710823 243.076813 2258.106689 243.11293 221.613571 245.164764 327.560272 247.181061 423.87149 252.076431 62.753826 253.066162 41.215351 254.092621 53.273472 261.124298 126.761925 261.129883 103.459183 262.125366 81.528877 263.174988 149.835144 269.104095 641.378296 270.087646 5505.462402 271.071716 1109.056763 280.105988 59.633575 287.11438 1188.251953 288.097992 487.856354 299.175049 100.827065 300.174622 43.706871 316.20108 442.561188 317.185028 1643.605835 318.255402 175.103516 326.146423 136.96109 333.229492 293.151978 333.241516 46.4842 334.21167 490.783569 335.211578 76.115326 343.167328 58.457081 343.176392 54.695927 359.216156 61.957764 360.193878 78.099739 370.151886 56.398567 372.135254 215.707291 374.220215 357.44574 375.154999 90.517441 386.149109 251.755905 388.167206 473.220947 389.165314 61.050514 399.160645 79.195938 404.151611 49.560524 415.174591 630.589233 416.160675 5182.47168 433.187439 6179.382812 468.237213 51.926575 470.256378 156.214859 471.237762 843.861023 488.266205 4918.152344 488.288483 65.222099 489.249969 8366.90332 506.256042 230.365875 506.276489 28369.955078 506.304352 219.734818 507.183228 74.362236 507.227753 54.559479 508.348267 54.443436 514.237488 44.62141 514.252502 40.978382 515.219482 51.787735 515.227478 285.063995 515.236511 135.079239 531.256714 64.87001 531.271484 600.507324 532.255005 266.325195 533.288208 39.493801 587.33313 408.109589 588.315674 123.942207 588.344177 69.2323 END IONS BEGIN IONS TITLE=CCMSLIB00016270254 PEPMASS=514.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=331771-20-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1 INCHI=InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32) INCHIAUX=OGNYUTNQZVRGMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270254 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270254 SCANS=6431 42.027233 11.62598 100.076073 863.539673 128.074493 35.579491 128.106949 2000.787964 128.113861 57.879154 END IONS BEGIN IONS TITLE=CCMSLIB00016270255 PEPMASS=443.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mazipredone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CC(=O)C2(O)CCC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)CC1 INCHI=InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3 INCHIAUX=CZBOZZDZNVIXFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270255 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270255 SCANS=6432 41.039238 85.477928 42.033836 1050.254639 43.017982 320.613342 44.049557 229.577225 55.05397 115.593727 56.049362 418.347656 58.065201 2746.599365 58.553551 22.739658 59.048466 82.344765 69.987602 84.779953 70.038078 61.815422 70.065109 28512.857422 70.075615 421.633911 71.061775 93.382683 72.080292 256.282745 79.05545 153.392502 81.07032 194.310318 82.065384 89.504669 83.060425 78.205704 84.08091 115.478249 85.076195 101.036858 86.060059 465.948822 91.054634 477.395844 93.070198 302.905975 95.083847 158.678116 97.075836 388.405212 98.083649 4544.631836 98.096115 105.841278 99.044106 185.030777 99.092186 420.698914 100.07589 757.442322 101.107201 7519.098145 101.113541 234.586304 101.119995 123.983665 102.054573 99.942963 105.070114 587.101685 107.084892 352.759888 109.064835 178.767212 111.092239 664.463867 113.093338 65.87532 113.100067 71.444511 113.107452 29231.029297 113.11647 102.247078 113.947701 13.78696 113.968819 24.544277 114.458046 18.271727 115.053612 126.130112 116.058769 174.442642 116.064972 43.772766 117.06955 167.831345 118.082016 74.157845 119.084534 298.979004 121.064697 3091.779053 121.101433 68.008766 123.079239 67.298462 128.062836 50.045025 128.070511 79.992012 128.095596 37.262447 129.071182 97.454254 131.084778 242.245667 132.057648 123.688751 133.06543 506.597992 133.099915 109.967171 135.080887 718.388123 137.059387 53.081173 139.086411 63.955009 141.100677 283.958557 143.086136 260.674652 143.118347 1845.911011 145.065582 194.513885 145.103912 127.580147 147.080246 2304.076416 147.11644 69.141312 149.095947 62.840538 153.069916 102.109833 155.084854 126.001358 157.099396 193.429733 159.080032 409.818512 159.112473 1962.897705 161.096848 225.075974 163.113098 52.045517 169.100281 135.564651 171.080109 854.182495 173.097946 203.653763 180.09285 52.513577 182.074066 51.144058 185.094482 126.661545 185.121902 59.553074 185.12941 414.969208 197.096939 143.85701 199.111099 112.491119 203.088577 29.083149 213.12825 36.102123 223.111389 281.317078 225.127869 500.83786 227.105438 68.751122 235.111084 111.806931 237.129791 182.539917 237.163239 88.397568 239.142044 759.598755 240.140884 85.478073 250.133911 298.450775 263.141876 173.511307 265.160217 589.659607 279.138794 80.861389 279.173737 134.461197 289.157959 173.58252 308.167389 63.55563 405.251465 99.407097 407.263947 247.072037 425.280701 1461.26355 428.268188 318.498352 441.279816 67.341408 442.277222 114.736511 443.185974 22.626495 443.253448 46.129478 443.290009 23453.617188 443.316437 210.446991 444.657928 20.652079 445.038025 24.460802 445.884186 19.490221 446.89978 43.601734 END IONS BEGIN IONS TITLE=CCMSLIB00016270256 PEPMASS=414.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ethacizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN(CC)CC INCHI=InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27) INCHIAUX=PQXGNJKJMFUPPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270256 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270256 SCANS=6433 33.866974 39.823036 58.065319 6604.044922 58.074154 55.37212 85.952751 37.270748 85.960876 21.208755 85.976631 60.497574 86.016716 89.79847 86.038925 65.611397 86.046272 22.862083 86.075089 128.854355 86.081291 113.376472 86.085556 138.63768 86.096802 120577.234375 86.10759 2615.584473 86.164902 35.501965 86.17379 31.381641 86.209526 14.719283 86.237503 20.834435 86.347328 11.581562 86.365654 304.179016 86.371735 210.851776 86.554268 19.025105 86.567062 15.476316 86.613632 12.782575 86.626503 26.429253 86.659126 17.79834 86.690308 27.441547 86.703316 13.865629 86.805222 21.775297 86.825134 11.437807 86.851021 17.868555 86.87088 18.543642 86.887985 13.260111 86.915955 27.128958 86.920677 15.321915 86.926254 21.84738 86.945244 19.194653 86.954994 13.759374 86.978455 32.154747 87.029266 21.478121 87.09343 97.548416 87.162643 17.748161 87.203026 23.851774 87.464081 39.282993 END IONS BEGIN IONS TITLE=CCMSLIB00016270257 PEPMASS=304.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2-[2-(4-chlorophenyl)-5-(2-furyl)-4-oxazolyl]acetic acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1 INCHI=InChI=1S/C15H10ClNO4/c16-10-5-3-9(4-6-10)15-17-11(8-13(18)19)14(21-15)12-2-1-7-20-12/h1-7H,8H2,(H,18,19) INCHIAUX=KOJIULHCZVCANA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270257 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270257 SCANS=6434 38.016335 74.500511 65.038177 443.705688 93.033714 651.660767 94.029129 72.685829 95.014465 533.686646 101.039085 308.441284 102.046181 737.181274 110.998306 110.471405 121.02681 45.630459 129.044373 126.192238 137.015091 3551.684326 137.025513 19.716385 138.011505 113.847885 138.995636 86.865257 139.00531 112.968315 139.014053 285.582825 230.036896 248.894501 258.030792 79.521736 END IONS BEGIN IONS TITLE=CCMSLIB00016270258 PEPMASS=298.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Methylthioadenosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270258 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270258 SCANS=6435 44.979103 89.635338 46.995407 656.810364 49.01104 254.7715 55.017796 172.560608 57.033501 168.372635 58.994583 144.608109 61.010799 4837.108398 69.033188 306.254089 75.026451 3988.075684 92.024277 345.507141 94.040054 2512.985596 97.028198 509.806702 103.022034 327.429749 109.051117 649.227478 118.633957 65.746925 119.03495 9688.357422 135.9561 75.029892 136.062012 72386.679688 136.075577 683.649414 136.400848 29.578213 136.547302 21.436731 136.740952 37.774162 137.046875 213.55098 137.209686 25.804052 137.31929 16.831285 137.439819 26.563269 137.507965 21.985054 145.033112 219.985123 END IONS BEGIN IONS TITLE=CCMSLIB00016270259 PEPMASS=596.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MET-enkephalin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39) INCHIAUX=YFGBQHOOROIVKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270259 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270259 SCANS=6436 120.082222 276.280701 136.076599 410.653076 318.107941 326.585999 419.172852 139.305328 465.176361 965.266907 465.192657 58.03566 467.185181 63.116783 489.165771 83.91761 596.216797 921.158997 END IONS BEGIN IONS TITLE=CCMSLIB00016270260 PEPMASS=574.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MET-enkephalin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39) INCHIAUX=YFGBQHOOROIVKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270260 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270260 SCANS=6437 56.049866 621.084717 61.011345 129.662109 62.013977 76.201805 87.05555 804.533875 91.054543 2885.535889 93.069527 80.624397 102.055511 357.674561 104.052879 3225.043701 105.036285 77.757172 105.069443 107.78212 107.048668 339.608002 115.049965 1179.197998 118.064247 433.825775 119.049049 2277.433105 119.059341 180.974533 119.988792 60.664364 120.080757 50534.640625 120.094833 577.045593 120.647041 12.172901 120.654144 68.751175 121.051941 31.014626 121.366127 19.382862 125.035515 148.792023 130.04924 138.598083 130.064407 234.220413 132.080139 300.035309 133.032089 1992.500366 136.075531 31926.285156 136.082886 153.465652 136.090851 143.55159 137.292557 33.471001 147.044601 581.410828 148.075836 2716.986816 150.058411 4037.172363 165.098938 94.082726 177.074707 85.501511 177.102737 7342.597168 193.096802 3276.23877 203.120605 219.222488 205.0961 1574.518555 215.080063 89.465332 217.097916 126.258469 221.092056 9781.963867 221.158752 22.692722 222.243958 65.718025 232.110855 78.768959 233.090302 607.051025 234.123276 1740.569214 245.114609 62.448521 249.12233 104.937004 251.122131 398.860901 259.11084 78.339462 261.083374 97.044998 262.119171 1231.018433 278.113525 10506.972656 279.993256 54.627792 281.102142 67.001404 295.143219 474.100586 297.126373 3541.938721 306.141479 93.994453 317.160065 117.117065 323.138824 387.954254 364.130188 175.038116 380.16217 245.546783 381.167358 83.651184 397.187439 2661.738281 421.15744 72.019417 425.185211 52.546623 END IONS BEGIN IONS TITLE=CCMSLIB00016270261 PEPMASS=393.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mardepodect [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1 INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270261 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270261 SCANS=6438 115.0541 642.156982 116.048714 183.294861 128.049622 79.599785 140.049271 104.176971 142.065033 1477.877808 143.031433 34.230576 143.072815 7189.316406 143.082153 167.950134 143.41951 15.547699 144.06958 219.646744 222.098541 36.647713 250.096542 53.07748 251.106979 223.293365 366.179382 14.378139 393.155151 107.898445 393.170959 1834.863159 END IONS BEGIN IONS TITLE=CCMSLIB00016270262 PEPMASS=512.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Litronesib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270262 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270262 SCANS=6439 22.323952 69.46714 39.022984 133.066071 41.038937 348.912231 44.049961 516.037537 44.055351 96.295265 53.079937 41.916191 57.070053 19486.830078 57.078243 108.572556 57.290039 18.027592 57.833736 15.144137 58.065247 4468.452637 58.800213 21.22636 58.995373 85.22451 70.063316 34.253021 72.080673 1707.153442 73.088196 894.653015 77.011253 27.292667 79.052948 102.903336 85.064301 622.538635 89.016663 346.638184 91.054466 331.808563 99.092903 70.141563 100.074829 250.401993 101.042191 248.504318 102.091217 912.958374 103.054245 177.109695 104.049377 681.90332 104.057983 178.501404 106.065155 2870.933105 106.080284 61.457661 115.055328 54.600498 116.049782 271.665619 118.065514 857.870117 118.072632 144.023224 128.094147 83.435181 129.068817 63.020889 130.064789 327.272247 131.059204 284.063354 132.080521 187.987701 133.076019 12917.21875 133.087479 107.302063 133.091217 56.229595 134.062088 73.823128 134.094803 32.626011 135.022705 34.082657 135.093094 84.326614 136.042725 3159.951172 138.058212 2135.479492 142.121307 127.435387 143.074677 110.81871 144.081207 460.31015 145.075806 537.952637 147.093933 205.292633 148.02095 81.83654 148.086823 296.120148 149.028656 651.066284 150.037369 72.351448 156.138733 1551.902832 158.084732 389.976746 158.099365 145.315903 159.079086 139.93161 161.071915 5028.060059 161.106644 82.661713 162.699692 24.707653 163.032974 79.059174 171.10672 71.209198 172.11261 432.022369 173.107635 1563.94519 175.099991 109.462387 186.112976 181.296951 187.122971 1021.070374 189.139465 83.792221 190.043381 2443.414062 191.043198 179.935333 192.058502 1881.075562 202.125153 44.103428 205.162216 61.531849 211.051376 42.95097 217.134247 90.338829 218.142349 212.556381 220.100327 9171.129883 220.108124 121.285629 220.124344 22.4368 226.069046 57.911362 232.14537 60.52261 232.182587 12.318898 234.159775 62.868687 239.085876 38.376389 243.136536 15.144137 245.132812 260.463501 251.083435 309.663361 257.141449 335.36734 258.147339 1780.677246 259.172302 134.038162 262.103577 121.558464 268.112305 798.635437 274.101105 2650.521973 276.095062 14.287639 291.12796 1589.177368 293.094238 58.119205 293.101776 72.750237 293.131714 46.994366 301.112579 49.720539 327.095062 620.408508 329.088928 35.774132 371.121887 57.242943 375.190125 124.927605 376.192322 1239.870117 428.177612 511.384491 END IONS BEGIN IONS TITLE=CCMSLIB00016270263 PEPMASS=534.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Litronesib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29) INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270263 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270263 SCANS=6440 52.017559 36.284355 67.040581 42.019939 72.080727 22.677046 95.070671 18.057142 126.031639 403.220337 136.041519 21.958294 187.05162 15.250835 198.111237 72.178688 208.130783 62.365864 214.040192 17.334135 256.141632 72.59256 259.156311 25.862131 279.114655 20.737185 279.123688 46.345558 280.12973 81.220352 281.128448 14.982206 281.136383 227.333435 293.105194 63.97168 298.101074 15.726541 301.340912 17.316999 315.086639 162.040558 346.120911 22.348997 349.08429 24.318151 359.116241 75.407265 371.116882 33.994694 391.174774 63.142132 416.17099 133.366592 534.213928 39.797516 534.225586 16.973335 END IONS BEGIN IONS TITLE=CCMSLIB00016270264 PEPMASS=609.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB2R-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1 INCHI=InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3 INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270264 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270264 SCANS=6441 42.034149 228.564804 55.054363 270.48233 56.049881 1312.245483 67.053963 205.787155 68.050209 227.094177 69.069809 245.442123 70.064949 300.075287 78.033737 1379.912476 79.054726 317.958221 80.049156 129.01178 81.068443 174.301239 82.064941 683.356812 83.085175 116.498482 84.080612 277.020905 85.077415 68.509575 89.039085 170.02356 93.068802 264.245728 94.064178 318.359955 95.086044 438.877106 96.046661 112.621307 96.080627 1380.036987 97.076836 109.391716 97.101692 87.106178 98.096176 742.951721 107.060585 76.768295 108.080742 433.426178 108.093369 61.896648 109.100388 466.408142 110.096336 641.28949 111.09066 99.176147 112.111305 590.237061 116.048813 287.437317 116.703644 12.22254 117.057465 3210.483154 123.116447 201.177048 124.111061 545.15918 124.12085 130.648483 125.106598 265.464478 126.128479 323.930328 128.017014 146.95137 132.043304 765.574158 132.068604 211.711853 135.012329 148.06427 136.111725 177.249023 137.126816 97.918022 138.127213 3286.915283 138.142197 50.102917 143.058807 178.200882 143.064301 112.464661 145.076096 200.679352 146.021194 80.704483 154.06517 127.471436 154.14595 78.991676 158.083099 60.78273 159.091812 73.586258 162.001129 260.209717 164.015091 216.295822 166.065842 182.554276 171.092072 246.892578 176.996017 67.492111 180.012238 145.821701 181.075089 464.456329 192.068893 161.734482 193.075409 939.690063 194.083694 1853.143188 209.037613 71.387291 209.070175 204.290573 213.04686 77.430527 213.140503 492.588715 217.100189 218.758026 227.154114 88.76844 230.045822 61.10107 240.954529 47.887901 241.043915 129.97612 241.171127 108.232689 253.171417 152.406113 257.03772 1368.659546 258.075104 226.352707 259.038239 113.154053 259.05365 1606.709839 268.182495 54.589355 270.199127 311.346893 273.032562 222.005142 277.011627 128.938385 287.103455 6819.48877 287.123199 64.279732 289.090424 57.254063 289.119843 135.316315 317.132446 592.789368 320.999451 1620.632446 334.156708 568.25116 335.071075 253.37529 366.146179 105.386093 402.145386 6184.291016 404.580536 29.946798 405.136627 73.115967 405.448853 50.439583 479.17041 34.787342 481.187683 1724.275513 545.152649 417.138275 609.112854 1054.242798 610.091492 53.833862 610.127991 43.53278 END IONS BEGIN IONS TITLE=CCMSLIB00016270265 PEPMASS=631.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB2R-IN-1 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1 INCHI=InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3 INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270265 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270265 SCANS=6442 138.127899 660.614746 139.039459 1540.901367 139.050919 91.182968 155.033936 589.444214 160.109467 543.409424 203.00145 321.806213 216.064972 860.972656 264.159637 196.966232 295.016663 90.881874 308.079407 213.825562 309.085388 3048.251953 310.094208 122.684898 311.079895 154.672821 327.117432 92.699471 489.097717 1104.627197 503.169708 150.791656 567.130249 1445.457764 569.123596 241.091278 569.141113 49.730881 631.09436 2130.446289 759.804565 12.032919 END IONS BEGIN IONS TITLE=CCMSLIB00016270266 PEPMASS=353.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=123942-04-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)cc(C)n1 INCHI=InChI=1S/C20H17FN2O3/c1-10-5-12(6-11(2)22-10)14-8-18-15(7-17(14)21)19(24)16(20(25)26)9-23(18)13-3-4-13/h5-9,13H,3-4H2,1-2H3,(H,25,26) INCHIAUX=FNKLCGHPPNAPBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270266 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270266 SCANS=6443 240.103348 254.53154 252.106155 54.089359 266.084167 59.329163 268.100403 491.510712 280.09967 95.344749 309.140625 1954.230103 END IONS BEGIN IONS TITLE=CCMSLIB00016270267 PEPMASS=294.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Prozapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1 INCHI=InChI=1S/C21H27N/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21H,1-2,9-10,15-18H2 INCHIAUX=QSEKJQWRMSJZDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270267 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270267 SCANS=6444 39.022232 26.772776 41.038246 52.248592 44.049244 324.109924 54.033924 85.47773 55.054195 1436.723389 55.062637 22.645525 56.049343 324.543427 57.057106 1165.672363 65.038391 968.3349 70.06488 2630.571777 70.072273 52.438313 71.072281 98.825363 72.767807 14.120812 83.08519 316.921082 84.080803 684.4245 91.053856 24596.357422 91.060593 42.962772 91.065361 284.976715 91.072929 30.367249 91.332817 20.073544 91.893486 26.34111 93.338257 21.062801 98.095924 514.28949 100.111687 1804.964478 112.111794 755.003662 115.054298 3215.946289 115.061188 63.454323 117.069626 5534.777832 117.080948 139.046509 128.061447 179.898117 141.070526 142.549988 151.054092 209.837082 152.061737 4253.143066 152.071686 31.43384 152.109665 15.80129 165.070023 2938.095215 165.08403 50.682926 167.074371 16.049086 167.085754 12313.898438 167.100571 93.937538 169.102798 93.971558 172.582382 15.196187 179.060532 51.506153 179.085327 62.334133 180.089783 108.734299 292.209351 29.453417 294.107849 30.891977 294.117157 12.967954 294.166534 28.467289 294.203979 69.896339 294.221558 27903.326172 294.238831 12.825352 294.242859 206.116196 295.21524 19.852749 295.35733 15.974139 296.024475 22.060246 END IONS BEGIN IONS TITLE=CCMSLIB00016270268 PEPMASS=493.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LSZ-102 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1 INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31) INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270268 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270268 SCANS=6445 201.026352 106.388809 281.078705 59.745312 300.030609 55.032265 343.030945 2036.580811 361.04245 201.407883 END IONS BEGIN IONS TITLE=CCMSLIB00016270269 PEPMASS=451.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW 766994 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1 INCHI=InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29) INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270269 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270269 SCANS=6446 44.049141 534.221619 54.033775 97.845741 56.049473 2436.560791 58.064999 1443.000122 72.044769 374.683441 74.059853 2028.546387 85.051941 373.348907 86.059776 4875.762207 88.075607 1235.84314 91.05571 340.544312 98.059677 2754.751953 100.07486 658.231445 106.064705 5264.879883 115.085136 286.866394 122.999519 539.571228 134.059891 9309.057617 141.066238 953.868652 143.081879 250.234085 151.086502 1473.917969 158.962921 141.716599 158.976471 102169.960938 158.992462 2226.012939 159.717361 27.935429 159.751938 58.562336 159.782471 51.70134 160.03833 81.800896 160.269424 45.343502 160.973053 22618.300781 160.986633 241.637695 160.99704 43.173988 161.978912 80.840347 184.992172 126.4879 232.028564 1265.079224 234.028015 312.852722 239.094177 68.154259 241.091705 145.960541 244.027176 237.911224 246.045319 587.552917 248.040009 112.0 256.027679 444.621094 258.027222 197.965942 258.044281 6000.309082 260.040985 1508.965942 275.033478 113.060097 275.071381 16782.263672 276.180786 54.706734 277.068817 4906.908203 301.050171 25739.054688 301.069824 222.756973 303.04776 7517.115234 303.0867 55.248421 309.057281 68.98027 434.104309 393.428711 436.09787 146.591919 END IONS BEGIN IONS TITLE=CCMSLIB00016270270 PEPMASS=456.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06751979 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2CSC(N)=NC2(c2nc(NC(=O)c3ncc(OC(F)F)cc3)cs2)CO1 INCHI=InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26) INCHIAUX=ZLZUHACSRMOLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270270 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270270 SCANS=6447 43.017738 185.685791 43.028954 314.915741 58.994797 503.849304 59.990906 124.223885 62.00573 176.067184 67.053566 1579.588135 68.049416 211.254822 69.069504 3236.001221 73.01059 351.608765 76.017853 273.779022 77.038582 105.966965 79.053635 302.602661 81.069572 801.711182 82.064766 312.114288 83.086662 93.675163 84.044357 79.499634 85.01123 679.165955 89.999496 90.237762 91.05455 217.880615 93.070305 388.188812 94.028587 925.079407 95.04895 381.123169 96.024559 693.797607 96.04303 124.915985 96.080231 187.125946 97.010689 373.703369 97.063995 618.525818 99.025948 828.855591 101.006287 235.102585 101.016708 968.298462 101.041771 713.630981 108.080421 327.152008 109.065132 382.208771 110.003761 115.099358 111.079979 354.195557 112.023621 100.278595 112.037994 471.911743 113.016808 340.048645 114.036263 976.627258 115.057533 2628.961182 118.06591 202.085144 123.013046 141.925964 125.041176 581.24176 126.090584 371.454285 127.032089 996.245789 128.01506 212.621063 128.052185 304.383087 135.025726 117.936409 139.031845 188.522125 140.051712 157.871506 141.036133 116.915527 141.047211 1039.363525 142.06749 117.808144 143.027817 244.345871 143.0522 2907.8396 144.025238 25223.933594 144.038422 437.985992 145.022537 137.467453 146.040573 373.722534 147.025269 103.42691 153.047729 171.794159 155.064545 108.051239 155.992996 170.746185 158.063492 3267.447754 158.074875 147.674896 162.035767 8082.941406 164.053238 179.387192 165.009109 89.638565 165.047714 286.416656 167.027237 161.42984 167.064301 200.155533 168.046967 137.320282 171.036346 148.156113 171.058044 203.930405 172.020264 12803.850586 183.004517 97.957764 185.074081 8551.008789 187.070206 267.13681 188.000381 89.732269 189.047852 562.764221 190.030548 2332.148193 190.040253 135.383606 191.063446 205.635376 192.049072 155.133423 195.058655 143.61525 197.052856 165.720276 207.059601 436.841949 209.064545 86.128189 209.074051 239.775131 213.04718 325.352936 225.054184 84.205048 226.037262 233.730301 228.059326 330.668213 235.053665 297.338074 254.019501 2275.168701 272.029144 4162.45752 273.02475 150.183701 284.028656 321.860077 298.046661 270.229706 306.048859 117.305458 310.045105 2140.667236 310.061035 86.228706 313.034241 198.556808 314.039856 949.798096 318.051208 79.941315 324.061218 663.76178 326.022095 196.085342 328.009308 99.069771 334.081848 1408.7229 336.007477 430.004883 336.061493 4819.421387 338.040649 5875.928223 339.033813 147.751129 341.08075 117.750244 344.063568 140.585495 350.07605 283.545624 352.075195 90.561279 352.093475 5209.908203 352.115906 164.681747 354.015961 1233.628418 362.076599 2019.344849 368.087769 946.453613 370.04718 80.378967 372.029419 1953.420166 372.050903 92.903122 378.05365 204.125412 379.101868 131.724594 380.087708 14047.996094 380.107117 120.264473 382.086731 545.531738 396.065765 2412.513428 397.059021 253.284836 412.057281 660.114685 414.075531 7659.476562 421.056732 99.213181 426.084656 179.481613 427.070129 142.970535 438.087372 220.690506 439.072205 1491.689453 456.096863 7580.458496 458.09259 248.732285 458.09845 82.903923 END IONS BEGIN IONS TITLE=CCMSLIB00016270271 PEPMASS=582.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bemnifosbuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30) INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270271 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270271 SCANS=6448 43.017723 906.38031 44.049507 1112.301025 47.028713 598.939331 53.038292 147.753662 55.017609 1194.037842 55.054184 846.889771 57.032627 326.83844 61.044403 219.56337 63.025749 117.490601 65.038689 545.043518 69.034554 225.44989 73.028244 170.296509 75.021461 194.884308 77.039085 477.810303 80.049507 304.580109 83.012054 101.015099 83.048874 2388.800049 85.044891 1682.425781 88.054482 107.171623 93.032219 144.06337 95.048553 899.393555 97.999046 149.494629 98.05954 470.02829 102.070358 243.434799 103.054352 561.855774 106.005104 574.266296 108.080917 203.54808 109.050514 179.595078 111.043755 1879.490723 111.051445 127.779953 113.039841 1172.122803 118.063828 112.811394 120.080879 519.236145 121.064827 1872.37793 124.015129 660.754272 128.087708 120.973404 131.050049 1747.716431 133.065445 233.324982 133.999969 178.184296 134.0466 151.781082 136.061691 443.436768 136.073547 217.600845 141.007736 113.290688 141.070831 301.477539 148.060654 825.734741 156.082062 766.347839 156.089935 134.386627 164.08046 3269.831299 164.091095 84.377083 165.009659 448.757355 165.08815 11860.763672 165.10141 85.860207 174.033997 141.499619 175.015335 1890.948486 177.076431 208.797928 177.090439 286.068817 178.094711 170.485962 182.037811 852.424927 183.020065 1179.868652 183.030365 110.259285 184.01358 94.823082 188.094376 119.381081 189.087906 232.16713 191.103149 357.416046 200.034714 103.260384 200.047379 42385.941406 200.062057 263.606537 201.039001 88.38208 202.097855 84.136543 203.104828 772.802307 206.083557 130.477875 207.136551 203.551712 212.048782 271.746185 219.099045 2255.549316 223.110443 3695.177246 226.060349 313.094971 228.039398 578.079346 228.046326 237.964081 229.022186 97.557266 231.095779 142.706055 235.110596 417.165436 237.030792 141.050079 238.065674 82.82798 239.047211 142.639023 242.059082 300.990326 246.052475 3163.219971 247.129578 113.777466 254.057831 1203.904419 257.114349 443.819 259.052887 330.838715 267.042664 268.686646 272.06839 537.296509 275.124786 1324.186401 277.119659 367.529022 284.082764 156.026001 287.047668 1338.036499 288.06134 113.718956 295.106598 198.974365 295.131775 75021.328125 295.152313 1642.632812 295.640625 160.009201 296.147797 114.251556 300.063538 804.458496 304.074402 133.678665 305.05835 596.212341 310.08316 101.235161 313.137787 175.303986 313.145691 205.79686 318.074005 602.25116 330.020325 83.373436 330.090973 8584.250977 348.10025 466.551941 356.092621 362.119324 360.117615 90.600464 375.098175 408.004547 376.095795 35572.039062 376.118622 448.842499 418.14328 10606.660156 469.137146 94.344109 494.17334 352.970673 495.173126 99.54509 540.178894 7596.452637 582.223755 21520.564453 582.257324 241.503159 583.251282 186.034073 584.206299 153.021408 END IONS BEGIN IONS TITLE=CCMSLIB00016270272 PEPMASS=604.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bemnifosbuvir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30) INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270272 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270272 SCANS=6449 164.080276 29.57909 188.041885 35.493359 220.103638 28.17939 295.131195 1110.189575 296.144897 41.871861 317.114441 56.427166 604.184998 15.067316 604.197266 22.234606 604.2052 59.873932 END IONS BEGIN IONS TITLE=CCMSLIB00016270273 PEPMASS=481.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160692 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1 INCHI=InChI=1S/C25H25FN4O5/c1-2-5-17(27)24(32)28-13-8-9-29(11-13)21-16(26)10-14-20-23(21)35-19-7-4-3-6-18(19)30(20)12-15(22(14)31)25(33)34/h3-4,6-7,10,12-13,17H,2,5,8-9,11,27H2,1H3,(H,28,32)(H,33,34) INCHIAUX=VHZNMKYXMGMYLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270273 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270273 SCANS=6450 56.049225 28.671064 70.028999 48.209801 72.080482 773.689636 85.073845 23.703218 98.058517 30.813812 111.091599 50.684689 234.056122 55.49976 245.069412 30.885973 271.087799 26.132364 291.091827 275.141266 296.051453 27.855434 318.102325 72.833862 320.090668 81.892708 321.101227 98.388809 327.073975 26.846598 338.12973 34.912609 347.075684 37.11311 347.083618 66.365677 349.095062 141.063019 349.099792 727.647278 350.106018 122.044525 364.101105 85.145927 364.107544 162.778748 364.125153 29.988094 366.127625 120.615211 374.094971 311.973999 392.10556 353.857697 410.11615 54.57909 418.154938 67.505638 418.159576 14.789848 418.164062 18.247246 419.158905 56.467251 420.171509 189.42749 435.18454 120.599297 443.177612 31.308037 446.158112 33.463871 463.089294 30.112202 463.147156 40.772301 463.178284 24230.353516 463.206696 47.223682 463.822998 23.896877 464.074799 12.425653 464.20343 39.87989 464.348145 15.703974 464.394745 27.837486 464.522064 24.34627 464.56723 12.813752 464.584198 15.84344 464.715454 12.210096 464.74588 10.860644 464.836365 22.728218 465.537598 16.432011 465.55307 19.080942 465.824646 11.560915 466.983948 11.553142 481.189575 1106.496704 481.197144 10.057925 483.929077 10.329211 END IONS BEGIN IONS TITLE=CCMSLIB00016270274 PEPMASS=403.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selitrectinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1 INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28) INCHIAUX=OEBIHOVSAMBXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270274 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270274 SCANS=6451 73.027405 40.075333 171.13623 78.235947 403.165253 71.488487 END IONS BEGIN IONS TITLE=CCMSLIB00016270276 PEPMASS=402.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RG7834 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCOc1c(OC)cc2c(c1)CC(C(C)C)n1cc(C(=O)O)c(=O)cc-21 INCHI=InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26) INCHIAUX=KBXLMOYQNDMHQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270276 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270276 SCANS=6453 37.007175 34.667515 39.02269 67.190292 39.024757 39.299248 41.038681 187.910797 43.053627 38.336437 45.033569 1841.737427 45.038673 37.078327 69.069618 516.676941 69.074059 44.294842 73.064438 1501.958862 77.038795 58.766285 81.070633 27.432598 93.069176 33.257378 119.034775 50.910492 129.057175 42.557224 132.052002 26.125238 132.080872 44.738636 137.058914 39.66259 141.056931 38.672138 146.036957 109.173607 153.057373 23.025925 154.065063 26.993303 156.044693 210.559708 156.079849 23.098362 160.050537 33.126114 160.074615 39.787334 161.059006 542.731384 168.044846 24.401142 169.060165 40.522606 170.058746 97.288399 172.074371 26.638634 175.074692 118.448151 180.042892 34.656776 183.080933 40.157593 184.077301 85.944572 185.047623 258.045471 185.058105 23.49991 185.080399 38.176273 186.032379 31.2591 188.070969 667.801697 190.121567 31.624844 197.047501 63.311844 199.057724 28.956104 199.064636 120.731285 200.070282 130.494873 202.0466 75.233879 202.086578 34.176308 203.056595 37.826263 212.03212 41.729164 212.069962 245.350357 213.041031 99.852722 214.092529 36.036938 227.057816 70.871979 228.066162 213.539856 229.038895 22.457535 239.058075 37.12598 240.064987 38.054646 241.037979 194.183899 241.070511 24.720276 242.08287 35.09417 243.102219 35.995289 244.064209 75.182182 244.135162 30.839806 255.05307 82.294083 255.126358 117.493309 256.060974 2109.712646 256.098328 36.327587 257.06012 81.250343 270.074951 296.599976 272.051941 25.653532 274.07196 112.141724 282.111847 32.609875 283.117584 31.21389 284.129883 26.012985 285.131165 29.289625 296.091187 81.740944 299.116425 32.045963 300.082977 72.550049 300.096039 30.137682 300.121613 52.512478 301.094757 34.246315 310.10611 105.438362 311.106659 31.449053 311.114746 133.593079 312.116516 21.874165 312.122864 1207.600586 313.130066 39.338879 315.153931 31.371859 315.160889 105.824814 316.11441 106.192505 316.121002 232.915268 327.107483 34.043377 328.106049 58.843525 328.118134 3980.92041 328.135986 70.531982 330.134491 40.171543 340.185699 30.691294 342.138458 29.847954 346.128174 278.940704 352.147308 36.914581 356.145508 39.346451 356.183411 83.955658 383.082031 23.346111 384.158813 64.570129 384.180511 28508.683594 384.202301 158.117081 385.104919 22.541889 385.161469 40.58934 385.233795 31.855282 402.190887 4765.116211 402.215393 33.829716 402.231964 22.106325 403.18808 39.152817 403.19928 31.444534 403.207886 43.095547 END IONS BEGIN IONS TITLE=CCMSLIB00016270277 PEPMASS=645.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-6620 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1 INCHI=InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33) INCHIAUX=YAAQYJCOIFNMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270277 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270277 SCANS=6454 39.022175 39.304127 41.038307 133.188217 41.200081 27.310446 43.054413 778.693237 44.049042 661.456909 55.053577 137.492996 57.032681 24.899944 71.048828 862.592407 83.011551 23.086628 83.048943 2193.757568 85.027084 62.918079 90.055069 133.583588 98.060226 111.477264 99.043526 327.432922 115.039299 106.385147 119.024071 23.825537 121.065125 25.652174 130.03833 37.135456 135.065231 248.486389 142.086884 54.972839 143.070419 573.773254 143.07869 31.676458 147.066559 185.52681 152.069748 26.562067 156.053619 36.189888 159.067688 56.928928 161.045517 2732.134033 161.077744 33.521976 161.083969 82.20192 162.045074 42.88232 169.083939 60.264553 171.066055 22.194183 172.061157 302.991974 172.07106 23.62781 173.081177 347.498779 175.098389 39.930538 177.076248 38.535858 179.055969 124.254456 185.045959 35.006191 186.080017 135.284958 187.098831 31.264658 188.056747 1302.997803 189.077393 394.640228 189.090652 43.91087 196.036896 70.879745 197.078049 53.861835 198.09343 35.20496 200.04715 1847.857544 200.097595 51.978943 200.30014 23.710129 201.047028 90.851982 201.077087 222.304749 205.070023 34.082256 210.077118 61.412464 214.06781 42.421051 215.082794 24.491938 215.09494 148.390793 216.088638 1845.195312 217.081909 44.177631 219.085159 60.092037 224.092651 105.642632 225.078537 131.967575 227.080826 29.498449 227.092651 81.159599 228.043015 140.573654 228.089127 309.339691 229.024139 44.620213 229.073242 34.764385 242.059433 79.825172 243.087662 1288.305298 246.052109 635.362244 246.058853 121.188988 252.087524 215.746231 252.095749 32.401337 253.080658 35.74041 254.056488 66.388069 255.06134 37.683701 261.098236 318.44986 270.089142 58.941654 270.098114 644.159546 271.094971 53.569519 272.067169 870.274109 286.129974 92.353645 288.062347 32.458233 288.101837 201.499039 288.108856 2338.838379 289.066925 50.620701 298.127441 29.297554 299.13559 34.9786 300.063141 441.984222 313.132446 83.84388 314.133545 33.398487 318.063019 27.759108 318.074127 1473.449219 331.141876 385.725708 340.138947 357.712738 340.143921 89.549225 342.108002 222.595032 343.12265 57.594345 358.15097 18770.892578 358.17099 65.767464 358.17511 61.900719 360.120544 1042.118042 360.180084 57.532856 399.082001 37.586605 417.094452 127.293259 426.096222 151.829498 463.154968 43.117817 469.139984 25.07449 487.139038 108.689598 487.147736 63.492283 506.143097 95.00161 530.183594 22.526232 533.144409 30.85914 533.152893 169.064163 539.174072 31.775074 542.186279 23.685062 548.18866 372.241394 557.172302 93.861977 557.195129 225.049774 575.189087 193.534027 575.198425 292.135681 575.203003 520.455933 575.240112 27.398409 576.212524 41.866112 585.187561 63.401958 603.193481 120.13961 618.213379 25.476616 618.233887 796.849304 618.264648 37.903793 627.231934 777.148438 628.24176 204.916672 645.244385 1140.607422 646.237183 83.028114 END IONS BEGIN IONS TITLE=CCMSLIB00016270278 PEPMASS=376.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1876467-74-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1 INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25) INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270278 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270278 SCANS=6455 43.018322 34.971279 69.047798 17.110737 80.052132 60.361645 86.05954 66.054298 100.074921 71.386253 107.060074 28.576563 117.058266 69.123192 131.061081 41.435909 167.060104 34.153358 179.061722 45.591686 193.07814 97.365417 195.077927 43.467159 205.078735 77.535828 206.082016 98.556252 219.08876 43.477154 221.092484 50.295876 232.075348 46.161282 234.086792 53.667095 235.09668 55.670689 236.090973 39.902252 246.091049 40.680046 247.09552 71.391602 248.106049 36.944454 249.100342 34.553593 249.113785 183.557343 250.108917 43.837261 262.108002 42.228447 263.115021 30.258211 263.12854 24.585707 264.109009 89.693588 264.124023 22.498888 265.126373 88.103172 274.111481 105.155746 277.118927 669.739685 278.127716 81.587929 289.140442 42.707119 290.138275 271.644806 291.123474 69.549049 291.146027 32.33707 292.126312 41.422722 304.130707 141.806396 304.159882 43.954117 305.130219 25.425043 305.149078 75.376961 305.154724 52.166946 318.146637 1269.690918 319.141907 30.596542 332.159821 226.939072 334.135437 64.510826 334.146606 69.467369 348.18045 91.176811 376.150635 18.78825 376.188446 14878.477539 376.211426 81.700378 376.231873 19.708952 377.233795 24.936356 378.327698 17.117842 END IONS BEGIN IONS TITLE=CCMSLIB00016270279 PEPMASS=314.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MARIZOMIB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl INCHI=InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19) INCHIAUX=NGWSFRIPKNWYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270279 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270279 SCANS=6456 41.038498 109.733612 77.0383 636.218994 93.070503 528.649902 122.064079 89.032082 124.076996 259.344482 158.038452 296.104614 160.053497 211.365417 END IONS BEGIN IONS TITLE=CCMSLIB00016270280 PEPMASS=323.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KEBUZONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O INCHI=InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3 INCHIAUX=LGYTZKPVOAIUKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270280 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270280 SCANS=6457 43.018539 168.026855 65.039108 374.927979 92.050301 75.129128 93.033188 59.520035 106.06665 174.493469 117.056213 85.059723 118.064682 230.238068 120.044586 64.91552 132.045563 29.695229 134.060913 88.772736 144.0439 154.352722 146.058014 42.554771 174.092026 78.390678 202.089127 45.867947 211.086655 111.440048 219.09288 116.75885 END IONS BEGIN IONS TITLE=CCMSLIB00016270281 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HCV-IN-31 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c2ncn(C3OC(CO)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C12H17FN6O3/c1-12(13)7(21)5(3-20)22-10(12)19-4-16-6-8(15-2)17-11(14)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H3,14,15,17,18) INCHIAUX=HPINXBYYNVDDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270281 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270281 SCANS=6458 43.018795 96.783028 45.033817 425.539581 47.029514 98.245468 55.029118 60.07526 55.054562 444.901733 57.045391 45.630856 67.03006 126.759811 73.028641 538.169373 82.0392 111.237328 83.050117 221.40834 85.044785 109.832886 94.039307 130.619919 96.054863 43.876175 106.03994 192.439606 106.046715 37.759346 107.035408 223.630173 108.050667 13.839355 109.05085 1491.363647 119.034706 63.462349 121.051132 519.899841 123.066269 1301.24231 133.038452 230.42981 134.046829 1164.870605 136.064255 51.210327 137.047989 14.700799 148.062088 5583.152832 148.081299 80.127769 149.059387 120.347565 149.166367 24.244558 150.06517 439.323273 165.03331 32.613052 165.087967 19786.408203 165.101608 78.064545 165.107651 19.375896 165.895981 26.866413 166.035645 29.202427 166.095612 80.583878 166.105438 54.753239 188.081528 36.389103 223.108154 214.726974 313.141968 774.914001 END IONS BEGIN IONS TITLE=CCMSLIB00016270282 PEPMASS=381.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selitrectinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1 INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28) INCHIAUX=OEBIHOVSAMBXIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270282 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270282 SCANS=6459 44.049736 80.477631 55.05452 197.944321 79.028717 48.731682 92.037483 134.94313 94.051979 124.794319 106.040298 78.884254 109.044212 81.52877 110.040611 474.999847 115.05217 109.166809 120.030579 210.2966 120.055351 134.612991 121.066811 71.828812 128.04863 74.750099 133.045883 88.817986 133.074738 72.078979 135.046585 312.642059 135.06572 136.334198 136.055405 404.104309 142.066681 79.954376 144.055771 95.230728 144.081985 36.569855 145.026611 147.454239 146.05809 208.766739 147.044083 127.160545 147.066925 545.99646 148.055588 1004.598083 150.072876 234.349503 152.087234 676.061157 159.066162 152.30011 160.056458 248.713989 161.046524 238.392044 162.07103 1372.219727 162.086334 43.445965 163.0625 84.38073 163.080109 32.387985 164.090393 37.283348 167.074326 147.686661 171.065414 67.935501 172.055649 918.266907 173.045731 624.402405 173.082733 101.153824 174.057053 46.440865 174.071182 909.260254 175.062805 384.562866 176.088287 476.898926 178.065582 42.891197 180.083832 51.712639 182.096436 981.461426 185.082031 134.061325 186.071426 502.758698 187.078262 1108.467041 187.098175 639.096375 188.086899 515.568237 198.072891 28.66658 200.088669 389.490387 200.107895 40.509731 201.078033 52.394104 202.091064 60.471325 202.102722 11024.698242 204.082474 188.621445 204.118546 1473.161743 212.08754 88.08876 213.079163 366.471802 215.092422 1638.936523 219.129562 883.529053 230.099014 2275.058105 230.106277 217.914062 254.093628 157.282791 268.062866 72.721115 294.080719 33.382336 295.10144 47.941509 296.131073 27.249779 306.088501 17.314566 309.101257 830.233032 322.149597 179.528564 324.126434 162.369919 326.139801 247.550873 336.160553 818.181091 337.153992 75.560905 346.144012 1056.545166 347.132935 51.947281 348.128998 32.091988 353.188965 324.711243 363.172394 2349.269043 363.897156 54.206203 364.157074 10690.404297 381.183868 9580.253906 381.20401 225.734436 END IONS BEGIN IONS TITLE=CCMSLIB00016270283 PEPMASS=424.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RG7834 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCOc1c(OC)cc2c(c1)CC(C(C)C)n1cc(C(=O)O)c(=O)cc-21 INCHI=InChI=1S/C22H27NO6/c1-13(2)17-8-14-9-21(29-7-5-6-27-3)20(28-4)10-15(14)18-11-19(24)16(22(25)26)12-23(17)18/h9-13,17H,5-8H2,1-4H3,(H,25,26) INCHIAUX=KBXLMOYQNDMHQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270283 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270283 SCANS=6460 306.109131 32.644379 350.099945 24.867281 380.185577 268.878723 424.172546 79.161324 424.186981 16.162306 END IONS BEGIN IONS TITLE=CCMSLIB00016270284 PEPMASS=422.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-071 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2 INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3 INCHIAUX=WFSARWQASFQZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270284 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270284 SCANS=6461 55.018635 82.308388 55.054352 1995.148926 57.033951 63.290722 71.048439 69.647736 83.049065 6334.862305 83.057709 109.184486 84.06324 30.809969 101.058746 130.904922 123.061546 153.21347 130.06424 85.24118 144.065598 77.964066 157.076248 696.488525 176.050858 57.100895 178.066635 185.845551 204.082535 70.117455 322.133484 174.609955 322.141296 273.699524 334.135193 1846.523193 348.147583 83.538368 374.167023 1257.489014 386.163971 76.261253 404.180328 146.846405 422.188477 218.99617 END IONS BEGIN IONS TITLE=CCMSLIB00016270285 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Farudodstat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1 INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25) INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270285 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270285 SCANS=6462 39.022083 116.948654 66.034065 262.26181 77.038307 638.934387 94.028984 271.541962 96.024956 86.80619 157.045731 195.745209 175.033508 88.209473 176.043411 717.387146 221.065598 121.989059 246.070679 162.739716 248.075851 225.655594 249.084229 182.363449 267.074158 527.523376 268.080261 1473.026001 276.070251 836.478882 287.062531 1248.471436 288.082703 51.717232 289.096588 140.944778 291.093079 937.84314 292.076752 121.598137 292.103851 260.854126 294.116913 72.123024 295.066376 135.9534 296.075012 8277.466797 296.09079 27.600426 304.06424 2171.860596 307.068939 1092.783936 308.064148 154.783051 311.098907 578.870789 313.113098 81.918587 319.088165 13071.582031 323.063049 2039.469238 324.070557 6539.931641 337.098145 340.801758 339.071625 94.153976 339.094513 54115.351562 339.117798 443.592529 340.332489 56.621063 340.446747 24.794538 342.078247 240.294754 357.105377 5222.02832 END IONS BEGIN IONS TITLE=CCMSLIB00016270286 PEPMASS=330.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EIDD 2801 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20) INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270286 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270286 SCANS=6463 39.022911 214.055679 40.019142 87.38578 41.039528 382.113586 42.034256 739.750061 43.054871 943.415344 54.034691 87.683495 55.01812 349.523499 55.029629 2236.59668 56.012875 571.867371 57.033833 80.291451 57.044891 139.876251 67.030128 89.366577 68.013046 238.845505 68.037033 1371.561646 69.009109 571.61377 69.021004 293.370758 69.034447 119.489006 81.975739 67.728638 82.02916 105.247643 82.040001 15687.163086 82.050484 346.855896 82.944885 35.523224 83.024368 1057.149048 83.038223 114.257515 83.220795 19.733477 85.038498 106.331581 89.059921 67.80954 97.02874 582.372681 101.034088 99.003204 110.034691 5440.407715 111.000626 46.022953 111.019661 510.046051 111.030602 27.61042 111.042656 9987.342773 112.039352 129.433563 115.038734 190.822937 128.045395 62294.492188 128.059433 307.467438 128.594513 25.770004 128.673508 30.887777 128.767715 10.865566 128.783447 44.613308 128.806549 27.51387 129.065964 97.230843 129.110397 37.525345 129.159714 37.298286 129.22908 30.172762 129.26268 24.843525 129.356354 17.479788 131.018555 17.723728 END IONS BEGIN IONS TITLE=CCMSLIB00016270287 PEPMASS=415.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=diltiazem [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270287 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270287 SCANS=6464 42.034107 47.437195 42.036179 118.550972 43.017593 54.926628 44.04998 221.972412 57.057472 108.88269 58.065506 1104.059814 65.038658 105.026413 70.065796 336.798676 72.08075 6126.132812 72.087158 124.40374 77.038315 194.438858 91.05349 174.044937 94.039856 125.935364 109.010513 10838.258789 109.020432 110.327217 109.025925 41.501686 109.064316 889.485718 109.068581 93.935715 110.02787 10.50584 111.007286 324.920197 117.057678 306.107819 118.041725 49.929878 118.065262 654.87262 121.065041 2056.464111 124.021057 93.566414 128.050171 52.821255 133.065536 114.226418 135.014069 77.737518 135.080109 150.841492 136.022354 184.408188 137.059845 4293.236328 137.076569 25.129725 138.765839 12.462933 148.025558 47.826233 149.028458 67.330711 149.055237 89.661842 149.059296 116.106087 150.02475 44.853535 150.037262 23202.455078 150.0504 222.179916 151.056458 10.6669 152.033569 519.926392 152.054031 137.803116 163.043579 63.761829 163.075668 55.526981 174.037216 328.482697 177.055115 143.010834 177.94606 34.925934 177.977661 30.865568 177.992157 30.485729 178.020355 116.493866 178.03244 55127.132812 178.048843 427.868958 178.063324 12.368231 178.140594 15.962211 178.237946 34.194843 178.386475 16.293985 178.420212 19.332695 178.427902 24.398069 179.005966 11.522194 179.097 28.501345 179.132904 22.584627 179.333008 22.285961 179.356766 25.174395 179.416275 14.5634 179.426102 14.501674 179.953522 17.087254 180.02774 1034.075928 180.101166 18.0919 191.039978 1594.692505 192.049301 81.786552 193.035248 50.439484 193.076706 51.031513 220.040833 59.547134 223.089371 749.57312 234.057007 169.828934 267.069763 52.558521 282.094879 93.742622 310.089508 2211.651611 310.104858 41.407818 312.106171 881.42218 328.100006 414.353088 355.141541 22.837275 355.150177 158.0746 370.111511 687.107361 415.16922 451.251007 END IONS BEGIN IONS TITLE=CCMSLIB00016270288 PEPMASS=586.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cilofexor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1 INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36) INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270288 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270288 SCANS=6465 24.174929 38.779182 36.447906 22.170334 38.016899 35.374592 39.02338 561.550964 41.038738 857.233948 53.038742 58.217773 53.519089 28.361372 55.01738 86.425438 55.053886 306.817047 57.54784 14.696881 65.038574 91.823555 66.034294 28.881517 67.024757 22.431028 67.054413 436.358643 68.940193 57.309738 69.007561 53.028278 69.021584 17.143396 69.033699 14118.931641 69.04245 173.698059 76.019135 18.893368 77.038567 86.917007 92.049004 21.954121 95.048729 403.077942 96.04261 32.417267 104.012604 27.132244 119.788635 25.351233 121.041496 50.224033 122.024208 58.463593 123.030685 57.594707 124.039886 35.785255 128.048447 19.765715 136.011246 37.431133 137.045654 201.17662 139.047836 61.28764 140.035858 35.710899 141.009949 206.053482 143.008575 38.421024 148.053345 33.120182 151.050568 1411.649292 160.972534 28.477728 161.968964 41.369209 162.045319 53.17506 163.051071 77.472244 167.073654 73.71833 168.081329 200.600372 171.971832 201.583862 173.967361 158.185333 176.027359 54.342884 177.03447 159.876892 180.021088 34.468262 189.036942 28.3859 195.068497 102.720207 195.97551 28.317408 197.9879 2642.742432 198.997513 22.081402 199.984451 1563.538086 201.98082 135.905411 202.04245 365.137695 204.040726 82.848671 204.056061 56.228146 211.00972 19.800074 211.965622 48.634014 212.003098 10113.004883 212.020493 56.901855 212.970657 33.92001 212.996155 52.16172 213.385712 12.293619 213.792267 16.11764 213.99968 5618.473145 214.0121 82.963242 214.017532 62.684998 214.042236 49.626701 215.997116 556.778687 224.005249 95.589027 225.999847 156.368988 228.005493 20.176102 230.037109 164.665344 231.044983 1559.858154 232.034409 33.377022 232.055511 47.452587 233.040985 627.147522 238.018723 633.307251 239.080139 104.67218 239.996918 19.585316 240.015396 324.207001 250.98848 31.17621 252.987732 40.114376 261.068634 35.535248 266.013763 7834.263672 266.027924 78.300735 266.03537 27.390478 266.050385 29.239475 267.027283 53.281048 267.076721 49.754852 268.010437 5076.320801 268.02951 62.196747 274.048035 96.07547 301.039703 122.020439 302.045074 1851.485596 303.069305 80.643028 304.042419 600.86853 305.038116 26.497519 305.062592 129.775925 320.048706 17.865633 320.056091 273.411407 322.051361 66.340775 322.068512 29.53727 369.093262 36.341393 371.095032 54.713768 436.029297 30.208225 500.041595 17.675121 568.057129 514.401794 568.062622 44.11158 569.052429 29.22716 570.057434 608.321777 572.040588 28.255779 572.056152 193.669739 586.067688 29.13376 588.066589 100.325012 588.160095 22.404758 END IONS BEGIN IONS TITLE=CCMSLIB00016270289 PEPMASS=387.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AB-423 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1 INCHI=InChI=1S/C17H17F3N2O3S/c1-3-10(2)22-26(24,25)12-5-7-14(18)13(9-12)17(23)21-11-4-6-15(19)16(20)8-11/h4-10,22H,3H2,1-2H3,(H,21,23) INCHIAUX=BBLXLHYPDOMJMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270289 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270289 SCANS=6466 57.069782 430.897339 74.015358 98.936089 75.023232 247.153641 83.029251 1087.03418 90.03299 227.883148 91.017639 88.95739 93.01445 429.475067 95.02964 555.791504 110.04023 446.668182 111.025276 265.378967 121.008301 784.406006 123.023811 2648.963379 123.035042 192.733368 138.010635 489.444794 156.975174 93.116852 186.986389 637.329407 196.03511 120.335052 201.997406 3345.773926 210.093307 210.628143 224.032166 4738.081543 250.047546 2325.128174 258.055908 117.366684 268.061432 81.46804 313.026062 210.548096 314.010345 158.946411 331.035309 1014.894958 END IONS BEGIN IONS TITLE=CCMSLIB00016270290 PEPMASS=471.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LSZ-102 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1 INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31) INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270290 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270290 SCANS=6467 38.015152 222.0 41.039402 175.0 45.034294 138.0 53.039398 277.0 55.01738 115.0 55.054665 234.0 56.048504 123.0 57.03344 136.0 59.049561 223.0 66.03479 86.0 68.014908 170.0 68.025276 146.0 69.033257 2461.0 69.50872 11.0 69.723633 64.0 70.028397 476.0 71.012138 13.0 71.024048 126.0 74.071281 98.0 78.034828 25.0 80.050453 230.0 83.048363 320.0 85.007317 59.0 85.011665 110.0 85.027596 287.0 86.044395 28.0 87.043785 212.0 94.029358 157.0 94.989052 635.0 95.02153 94.0 96.007263 343.0 96.045441 101.0 96.412125 59.0 97.028297 1754.340332 97.429535 21.0 97.620308 63.0 99.043121 629.0 105.033829 104.0 108.044662 273.577179 110.023643 199.0 110.063187 100.0 110.977913 78.0 111.037483 129.0 111.043549 1238.0 112.999283 3246.131104 113.033997 1421.0 113.042381 109.0 113.476967 26.0 115.007942 71.0 118.551704 88.0 120.045868 108.0 124.041634 128.0 127.05085 104.0 129.053955 619.0 129.077026 50.0 129.802505 23.0 136.0383 881.769104 136.043259 106.230896 140.03508 133.0 148.03923 1598.0 148.998657 116.0 151.024246 114.0 151.05127 116.0 156.086243 77.0 163.013504 88.0 163.049591 111.0 178.051956 108.0 178.225952 53.0 179.008896 86.0 179.044754 928.798645 191.044571 181.0 195.076553 133.0 196.003357 130.0 209.021301 951.0 209.053741 248.649994 227.027725 257.73407 227.033173 108.265938 245.528473 11.0 254.999496 100.0 255.008087 186.0 321.044678 299.0 321.05249 410.0 1138.63855 99.0 1255.589722 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270291 PEPMASS=431.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Avizafone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C(=O)CNC(=O)C(N)CCCCN)c1c(C(=O)c2ccccc2)cc(Cl)cc1 INCHI=InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30) INCHIAUX=LTKOVYBBGBGKTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270291 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270291 SCANS=6468 84.081245 6975.757812 84.088654 143.698303 123.091881 89.051712 129.102661 1509.219482 168.019882 85.923035 168.112823 135.333725 193.087402 247.717392 228.057053 323.591095 246.068069 1892.793213 303.09079 436.495728 END IONS BEGIN IONS TITLE=CCMSLIB00016270292 PEPMASS=324.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rociclovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21 INCHI=InChI=1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19) INCHIAUX=FBHWXSOQXQBXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270292 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270292 SCANS=6469 31.276386 36.507435 39.023232 175.970367 39.064388 32.840668 41.039112 640.939331 42.423225 10.502895 43.017918 64.936226 43.030266 114.242661 43.054592 386.197693 45.03381 3924.387939 45.039783 129.241806 47.05032 85.861816 55.029285 56.228493 57.033474 11694.332031 57.039494 128.516418 59.01281 212.765411 59.049313 2333.639404 67.028618 108.536743 73.028023 116.268692 73.064835 89.854485 75.043839 4347.248535 75.052048 56.753281 76.971893 14.299666 82.039688 726.658752 82.045525 49.5378 87.043854 6780.333008 87.053123 146.366028 87.577385 13.571389 92.023918 138.058136 94.040009 1473.511719 101.097244 68.729851 105.054733 3915.408203 105.073692 21.19416 106.040016 52.570572 109.050743 2800.799316 119.035439 984.707458 119.043182 18.449694 120.031845 29.062466 121.051216 114.243355 135.998428 30.211279 136.007614 18.02264 136.061722 14859.229492 136.070374 144.345093 136.076263 27.026398 136.901962 16.744165 137.044846 138.189636 137.05748 79.050331 148.062012 457.161194 149.045822 31.099653 149.060013 47.87973 178.108795 822.944092 178.123566 20.14481 192.08577 33.185699 210.098724 136.975876 222.101059 33.159184 252.14476 39.63076 294.191772 32.964657 324.201385 46.937229 END IONS BEGIN IONS TITLE=CCMSLIB00016270293 PEPMASS=462.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7941438 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30) INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270293 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270293 SCANS=6470 180.081482 47.218353 229.080261 84.620255 375.16037 113.610756 405.146362 256.174042 END IONS BEGIN IONS TITLE=CCMSLIB00016270294 PEPMASS=440.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7941438 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30) INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270294 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270294 SCANS=6471 67.042503 78.500183 77.038902 447.094238 78.033836 74.538933 79.053406 278.772614 80.049232 549.602356 80.058975 12.9211 95.056366 22.287342 104.050026 172.225983 105.04454 312.918732 115.053284 290.302673 126.045364 41.416489 129.043991 209.8134 129.070908 58.588943 140.049606 390.518433 141.072052 51.810421 142.053116 23.039988 151.052673 197.563293 152.061234 450.033752 153.069839 1912.813354 158.069473 115.156624 160.086975 1856.678711 160.099503 64.409691 161.096924 73.913605 162.09938 238.740921 162.104248 171.24852 163.054565 255.720551 165.071487 754.003845 166.063614 189.68782 167.074783 206.726227 167.081665 143.749207 174.099716 52.069424 177.057846 76.358032 178.064667 379.328003 178.076965 2416.919678 178.08992 95.148514 178.09819 566.688782 179.060699 20.005016 179.085312 939.89978 180.080994 4907.912598 180.092896 146.028015 182.051895 19.999901 188.08226 1188.572876 190.065521 2339.369629 190.070801 12.539746 191.064148 11.983824 191.069382 17.15423 192.061874 11.042495 192.081223 1873.629028 192.092148 113.396286 193.064621 283.660034 196.076202 59.701382 205.074814 772.745056 205.100266 66.845863 206.076813 16.573069 206.08342 1795.787109 206.09227 1473.431763 206.143539 12.069234 206.916122 21.141962 207.078323 145.503281 207.091583 21126.732422 207.102768 159.156723 207.110794 27.554873 208.076172 767.59967 208.085938 338.054291 208.101089 83.957588 208.114166 14.450787 208.383774 10.492156 208.594391 33.375774 209.07402 40.35244 215.092606 16.609488 235.091431 12.31188 235.098312 1031.279663 349.145813 336.932617 351.137299 13.372417 352.140045 16.517889 352.146667 806.523376 364.150726 13.318788 364.156433 760.853943 365.167175 34.481792 366.147949 15.874717 366.163147 23.023399 366.172089 949.814941 367.156006 36.184444 367.18042 122.262367 377.13916 37.072952 378.148743 165.328766 380.155609 33.360783 394.166229 697.18689 395.164429 57.549034 END IONS BEGIN IONS TITLE=CCMSLIB00016270295 PEPMASS=422.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aldose reductase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12 INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270295 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270295 SCANS=6472 44.979458 488.516022 52.018616 92.904228 79.028748 356.145447 93.045715 18.028065 103.028549 306.648865 105.044693 108.310287 119.045517 70.999924 120.054581 212.024902 131.025406 80.189552 145.050751 134.486267 148.050217 1129.649536 152.029968 154.117722 161.046265 65.34304 162.05368 296.533569 173.045303 73.590302 189.040268 101.69664 196.001877 513.09967 204.009933 134.754105 215.984665 14.920641 216.009521 6623.975586 218.003235 77.613342 228.995712 61.911335 229.002563 337.025055 231.019547 723.660583 320.045746 1757.221802 348.023987 117.832901 348.041382 3136.625732 348.056885 30.141251 376.047394 4007.551514 378.045197 67.062943 378.057404 37.102512 422.052429 370.941803 END IONS BEGIN IONS TITLE=CCMSLIB00016270297 PEPMASS=371.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Branebrutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC(=O)NC1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26) INCHIAUX=VJPPLCNBDLZIFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270297 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270297 SCANS=6474 67.017632 1084.061035 84.080879 762.307983 150.065506 17.383266 150.091324 974.646667 160.058212 89.599472 160.064377 29.994267 202.108521 26.518579 205.075668 42.039913 243.127045 153.130875 271.116425 74.175415 271.125305 714.553589 288.151031 1191.792847 354.159668 311.267822 354.168457 117.225273 END IONS BEGIN IONS TITLE=CCMSLIB00016270298 PEPMASS=488.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nidufexor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2 INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34) INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270298 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270298 SCANS=6475 42.033264 166.792221 65.039078 563.244446 66.034058 610.232422 67.04187 1342.304077 77.037544 463.160767 91.044853 134.034042 91.054199 29136.869141 91.06588 129.309891 92.072517 55.644413 93.043175 93.81102 105.033035 505.323029 105.069878 130.461258 106.065201 203.958832 107.049004 2898.017822 115.052986 139.485901 117.070969 167.49173 119.048889 301.170166 127.055466 90.213615 131.036377 126.167915 132.042145 171.322861 132.047791 179.42366 135.043915 4401.794434 135.064072 69.467094 141.009476 503.193512 143.04776 191.336792 143.074448 234.191238 145.064621 409.943604 150.054611 232.002258 152.023361 75.538734 153.011124 296.4953 156.022278 178.055099 157.053513 344.012299 157.071289 98.593834 159.031403 806.67572 166.078033 238.463531 170.060181 359.251221 172.073914 292.590271 176.033539 272.49173 178.005859 218.897888 180.020996 4233.648926 181.040558 82.854454 181.389206 42.145542 182.018036 527.952942 185.064178 138.61264 185.072006 321.243134 192.019501 240.234741 194.021103 101.068069 194.036194 748.336792 195.080765 978.94043 195.093628 121.81102 197.069534 285.306549 218.025299 218.024628 219.032761 728.97406 221.028992 288.824951 221.04866 284.798615 222.092133 391.821381 223.043503 118.402596 225.091873 152.665482 246.043625 86.43663 247.026291 2277.328125 247.126572 137.646667 249.026642 504.683838 249.042801 15051.595703 250.089279 151.68071 264.036865 78.325119 273.081055 87.043434 275.116364 172.424973 281.038116 165.780548 282.056976 97.922531 289.097473 217.916702 290.104248 1579.127441 290.135376 75.43663 291.115051 108.665474 295.06311 87.5047 296.049713 98.888489 296.057831 81.179581 308.046539 413.679871 310.050507 4148.072754 310.087372 38.737118 311.0755 100.170174 311.09375 2368.935791 324.062164 164.472931 325.073608 9497.530273 325.094971 34.018803 326.263855 47.24765 334.098602 156.030472 350.067566 105.61264 351.076691 3019.377197 354.037201 263.579803 355.088226 171.422775 357.081604 87.077469 369.063904 1202.126465 379.072418 317.200653 396.074554 113.678452 470.12619 1665.05603 488.14093 1565.065674 490.127655 363.900146 END IONS BEGIN IONS TITLE=CCMSLIB00016270299 PEPMASS=316.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FIT-039 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1 INCHI=InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22) INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270299 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270299 SCANS=6476 41.038158 223.315384 46.995586 76.53199 55.055569 89.39817 56.048698 73.55407 65.03862 541.47168 67.054192 228.044662 77.04026 74.822403 80.050117 1198.292969 83.029518 225.419708 91.053787 367.049957 92.049622 1261.156006 94.065331 292.592987 94.994347 60.827824 95.029617 116.01683 104.049744 330.094788 106.065254 58.849659 107.060379 72.848915 110.039742 625.180786 110.055855 69.414047 112.02282 106.498009 116.048157 67.853355 117.056946 790.849609 119.085426 146.789062 122.005714 11862.78418 122.019966 231.393036 122.039978 375.583191 122.054176 57.562023 122.564461 20.546154 123.002548 81.95916 124.055756 342.67627 125.049263 215.242538 127.002144 123.746849 130.064285 519.828979 133.041977 63.356709 133.085052 71.743324 135.047455 247.628601 136.043091 6464.572266 136.053864 197.803833 144.082642 314.165741 146.096375 243.073547 148.043976 65.936699 148.055862 1952.528198 149.050293 908.389221 150.058411 953.068237 150.066925 96.495949 161.050903 289.872681 162.069931 406.932617 163.066757 3769.19458 163.080688 19.528688 164.061447 72.278221 165.082596 339.121277 171.093262 118.656593 174.059052 647.983032 176.088379 37.555801 187.065948 214.575378 189.045715 18.62384 189.082153 27444.734375 189.098145 145.271988 190.080795 97.565781 190.10643 51.343781 190.285233 29.79253 192.103226 3362.554688 192.302734 40.737118 194.122986 464.108276 199.066849 221.902679 203.098221 461.927521 205.10788 216.919907 213.06781 171.40741 213.081436 152.04837 214.07814 197.556396 215.093018 76.636124 225.083649 65.887383 226.078018 745.102112 228.093643 541.676697 231.039062 198.332565 239.084625 99.780144 239.096756 140.061966 254.109482 1071.312378 265.112396 44.579975 281.129456 50.163364 282.140045 14470.169922 282.161346 123.176842 283.543549 24.300617 END IONS BEGIN IONS TITLE=CCMSLIB00016270300 PEPMASS=441.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tnp-351 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2ncc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c-2c(N)[nH]1 INCHI=InChI=1S/C21H24N6O5/c22-17-16-13(10-24-18(16)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-14(20(31)32)8-9-15(28)29/h4-7,10,14H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27) INCHIAUX=WLGCEMWNUHSIIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270300 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270300 SCANS=6477 103.053932 538.167053 131.049347 5005.279785 131.065353 30.889856 147.066147 74.652779 163.084106 52.068527 266.143127 40.082165 294.13562 2206.805664 312.136658 51.820267 312.147705 593.668091 441.183105 75.073875 441.187775 948.307373 END IONS BEGIN IONS TITLE=CCMSLIB00016270301 PEPMASS=364.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirolazamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H29N3O/c24-22(27)23(19-8-3-1-4-9-19,20-10-5-2-6-11-20)13-15-25-16-17-26-14-7-12-21(26)18-25/h1-6,8-11,21H,7,12-18H2,(H2,24,27) INCHIAUX=SEINJQWGYXAADT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270301 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270301 SCANS=6478 44.013432 928.072083 56.049526 216.414581 65.038864 298.454834 68.050606 97.78524 70.065117 197.691467 77.038597 1052.616577 79.054375 392.712311 82.064484 156.766113 83.059242 81.61734 83.069847 83.550995 84.080788 1480.099609 91.03801 64.757263 91.0541 38408.203125 91.066338 317.264374 92.045967 83.987411 92.477249 54.521992 96.080788 1556.401489 97.076439 106.703133 98.097672 214.535049 103.053894 665.289795 104.04953 15414.253906 104.059135 133.789413 105.033615 1949.497681 105.039757 94.869934 105.068893 285.664917 106.066063 537.139709 110.097778 357.580658 111.090958 718.826172 111.102562 104.01899 115.054443 9430.584961 115.06398 195.342621 117.057327 1342.106934 117.069916 37768.679688 117.082687 306.481598 118.152985 86.517296 121.063606 120.895882 124.099007 573.894592 125.107162 1561.337769 127.12281 13478.445312 127.130386 91.318832 132.044647 16527.660156 132.058044 229.248032 132.080551 871.351562 133.084457 125.867699 139.123047 3403.044434 140.121613 170.832458 142.065613 226.440948 143.050003 119.207382 143.069153 165.32196 152.062759 189.720856 160.074982 702.538147 161.082474 270.432861 165.069748 1309.849487 167.085602 2302.105469 178.078705 465.185059 179.085052 154.585403 180.091339 281.936737 182.042862 26.319521 182.096344 44649.648438 182.10556 27.34096 182.112396 341.634491 182.993195 56.984753 183.035141 55.778267 183.080063 391.225006 183.112869 38.593838 183.383469 34.176556 183.647858 15.531976 193.087143 305.067627 193.099854 1630.97937 195.116928 3781.987061 204.080902 81.583176 205.088501 76.549942 208.111969 685.552429 209.114548 96.012802 210.091431 16787.236328 210.106628 212.057327 210.125748 64.712929 210.93425 21.426889 220.110199 695.45752 221.094376 110.912735 237.851837 28.908342 238.071091 99.470276 238.087997 16.48992 238.095642 128.680344 238.104782 181.294495 238.122665 189544.375 238.141205 8982.401367 238.257462 20.041838 238.387177 23.017393 238.448898 10.241622 238.571289 294.924225 238.580658 573.690735 238.988007 32.824043 239.014053 24.965214 239.143112 49.851986 239.275452 18.153955 239.419098 11.354362 239.442871 59.278133 239.612762 40.838772 239.776642 33.189796 239.893814 17.73667 239.957062 22.435814 240.10498 28.139139 240.253967 25.883463 240.440308 23.439045 264.139069 267.93103 347.206818 72.533226 347.213165 1155.656982 364.238312 7409.518555 365.265686 15.254863 END IONS BEGIN IONS TITLE=CCMSLIB00016270302 PEPMASS=368.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL28853 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(NC(N)=Nc2ccc3CCc4c3c2ccc4)c2ccccc12 INCHI=InChI=1S/C24H21N3O/c1-28-22-14-13-20(17-6-2-3-7-18(17)22)26-24(25)27-21-12-11-16-10-9-15-5-4-8-19(21)23(15)16/h2-8,11-14H,9-10H2,1H3,(H3,25,26,27) INCHIAUX=AZZRFSWIWLKNLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270302 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270302 SCANS=6479 28.418814 37.586323 78.745132 16.556969 80.013306 45.000305 114.04557 63.315121 115.05468 1030.220947 116.047852 37.926109 128.050262 54.060043 128.061981 233.541321 129.057663 447.837891 129.070404 421.408417 130.04245 61.103771 131.073425 553.760986 140.05043 95.015358 141.056351 212.568481 141.069565 633.648865 141.077835 29.137886 142.040421 139.059875 142.066238 462.855438 143.066223 13.885201 143.072968 5288.461426 143.085571 468.95224 143.099167 29.678419 144.087509 146.090576 145.065186 645.486755 145.072296 79.729507 147.070297 59.965519 151.054291 177.779312 152.061951 541.882507 153.057953 23.9827 153.069458 3422.883789 154.064789 335.304962 154.07753 5727.730469 155.059509 411.830109 155.093567 40.890629 156.069305 326.62854 157.052277 74.08976 158.060837 267.677002 158.072388 483.442261 159.067535 2642.864502 167.070374 214.767075 168.068924 498.316132 168.080673 3872.540283 168.094467 93.469856 169.08139 111.662766 169.09996 31.440084 170.050995 43.604481 170.096451 17817.423828 170.113205 84.872032 170.118378 55.946568 171.038864 11.614565 171.090897 34.608192 171.114624 34.392956 171.275085 20.024673 172.07608 1308.720459 173.093384 20.279997 174.091354 9481.140625 174.107864 158.026428 178.065659 202.893646 180.081039 278.366943 181.076111 170.804611 183.079208 56.690109 183.091309 34.108871 184.063156 5881.387207 184.072098 171.58049 184.081741 44.337528 184.087891 26.525965 185.081039 74.188828 186.312912 20.612904 193.076462 307.11969 195.091766 6536.148926 196.966217 18.755007 197.070206 417.88562 199.086411 3297.486084 200.080994 182.00943 209.095169 65.154976 210.102341 507.22287 243.879669 12.734013 319.125061 148.913712 320.128967 171.691528 336.125977 1490.309204 336.136505 48.57259 336.1474 50.516155 351.117554 24.798449 351.128265 16.86364 351.137482 91.614479 351.148529 3667.729248 353.141357 190.567596 354.150574 68.195961 368.137115 16.299549 368.154938 29.309309 368.159363 41.008057 368.175964 23491.894531 368.196198 179.586914 368.200409 40.101746 369.341217 14.339996 369.389862 23.565058 369.422943 17.191469 369.492493 12.352437 373.914368 15.756832 END IONS BEGIN IONS TITLE=CCMSLIB00016270303 PEPMASS=468.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=He-30582 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(=O)NN=C1c1cc([N+](=O)[O-])c(N2CCN(C(N)=NCCCc3cnc[nH]3)CC2)cc1 INCHI=InChI=1S/C22H29N9O3/c1-15-11-20(32)27-28-21(15)16-4-5-18(19(12-16)31(33)34)29-7-9-30(10-8-29)22(23)25-6-2-3-17-13-24-14-26-17/h4-5,12-15H,2-3,6-11H2,1H3,(H2,23,25)(H,24,26)(H,27,32) INCHIAUX=GADWFIXUPMYVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270303 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270303 SCANS=6480 44.049824 336.487762 55.054279 134.909714 65.037941 122.458336 67.042709 249.652756 69.044434 190.576385 72.044769 503.767853 80.049438 72.333321 81.04464 8142.098633 82.06543 611.916748 95.060326 82.291679 108.982948 80.986076 109.076057 75923.695312 109.08873 885.803589 109.152336 32.93055 109.378777 52.729168 109.789932 25.423611 110.072136 412.513763 110.497063 49.680561 124.084007 147.90274 126.102524 879.683777 134.071198 306.548676 151.097885 7221.756836 169.075638 146.736084 184.087128 65.326401 216.112061 105.201385 229.108658 1199.635742 230.129837 113.597229 268.110901 103.951439 270.1362 460.159882 282.143158 65.222183 283.143311 514.429016 284.150665 1089.988281 309.147308 120.041641 318.155518 3854.39624 343.151733 271.157532 360.178711 779.515625 468.246338 3270.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016270304 PEPMASS=325.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SSR180711 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2 INCHI=InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2 INCHIAUX=RXLOZRCLQMJJLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270304 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270304 SCANS=6481 37.008244 116.94297 42.033928 1249.075317 55.054455 4024.570312 55.063488 143.981674 56.049652 6482.104004 57.071487 65.963341 58.065044 124.826881 67.054039 826.491699 68.049561 759.55603 69.044212 316.949066 69.057358 194.476578 70.029243 580.69043 70.065025 946.889954 75.023262 230.429733 78.047043 116.932793 80.049141 409.828918 82.064957 1489.515259 83.059608 164.814667 84.080765 10355.126953 84.769112 32.067211 94.041542 1329.026978 94.049591 157.142563 95.060074 89.105904 97.039803 159.1996 97.076096 1239.575928 104.062851 251.236252 118.065392 243.7332 120.055252 302.194519 125.070885 2439.568115 154.948746 1474.479858 156.94635 254.217911 172.960388 570.606934 182.956085 1015.248474 184.953156 212.462326 184.960403 167.539719 210.974762 127.641548 241.981232 1532.807861 243.985596 109.547859 253.980942 193.405289 255.996979 164.348267 267.997223 1468.90918 297.023193 4651.17627 299.019165 369.489136 325.054504 23192.533203 325.074799 185.726181 327.052551 3863.910889 END IONS BEGIN IONS TITLE=CCMSLIB00016270305 PEPMASS=404.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE [CCS=196.295]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1 INCHI=InChI=1S/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29) INCHIAUX=LTDOHCZUKCZDEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270305 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270305 SCANS=6482 44.049854 26.827801 56.049271 83.51033 57.057102 101.861443 70.065132 498.651184 81.06958 17.551712 97.063904 16.167177 108.021858 16.029711 122.039558 36.707825 136.054291 29.436947 148.055557 24.63756 171.091873 20.185421 226.045197 12.227113 241.05307 44.412182 245.043121 50.440655 245.048004 21.065254 261.064484 26.639973 273.064636 39.611885 274.072571 65.056206 289.05899 41.029247 300.084045 10.999306 301.059357 52.922009 310.114929 44.573189 315.07663 17.309288 317.042816 68.370384 317.052795 713.934692 318.064941 42.832264 318.070862 18.526119 324.061157 22.801491 329.045197 56.760624 329.053528 654.12384 332.117798 11.396327 335.06604 22.296568 343.064575 122.893806 343.069 412.706024 343.077881 58.429817 347.063995 23.565989 348.069275 18.427248 358.114166 24.471453 361.079285 18.023962 366.104401 109.741035 384.113434 108.462044 386.111084 9488.306641 386.129791 72.329407 386.134308 60.519337 386.151367 16.758865 386.17453 23.495453 386.850739 11.477442 387.09613 35.401745 387.142609 13.107396 388.100739 12.159419 388.497498 12.055584 404.120331 552.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016270306 PEPMASS=480.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine [CCS=229.238]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 INCHI=InChI=1S/C29H35F2N3O/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-33-17-19-34(20-18-33)22-28(35)21-32-27-5-2-1-3-6-27/h1-3,5-6,8-15,28-29,32,35H,4,7,16-22H2 INCHIAUX=YIBOKAQCZWKXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270306 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270306 SCANS=6483 41.039532 76.596992 42.033958 559.964294 44.049774 232.331192 44.05426 70.040283 51.023891 147.151154 54.034889 66.204369 56.049629 884.195435 58.065395 837.028931 68.049416 430.482513 70.031456 46.784618 70.055016 42.567314 70.065002 10567.249023 72.081032 583.18927 77.037964 973.457825 78.046158 167.322098 79.053986 1025.314941 81.059448 39.231888 82.065811 496.080231 83.029449 64.450493 83.059196 282.908356 84.081055 1168.198242 85.075096 71.809662 86.059288 236.621201 86.095711 318.208649 87.091621 271.648407 93.057198 220.140869 96.068703 23.335835 96.079765 290.925293 97.075867 2016.189331 97.088196 99.094749 98.083824 2158.682617 98.096237 331.456665 100.075195 1156.227539 103.054634 157.558716 104.047752 170.278961 105.069275 181.626831 105.072556 103.747597 106.000702 65.487518 106.042404 53.103157 106.06485 36864.066406 106.076729 460.892029 106.793037 23.189701 106.836533 30.474281 106.949318 25.204687 107.240425 14.491575 107.379288 11.402658 107.473206 34.076511 109.044884 9674.469727 109.05526 73.195015 111.091827 132.156479 112.099541 873.565002 114.091873 352.069 116.057625 123.478104 117.057098 976.826843 120.081085 98.769112 121.042747 261.03772 121.047272 48.836441 123.061028 575.835327 124.101234 121.350266 125.105782 78.266716 126.112381 72.610001 127.053757 220.282318 131.074341 70.451591 132.080826 3021.33374 133.046326 51.155556 134.053772 42.47633 134.096924 209.293121 135.060928 641.199768 136.074203 61.608376 139.122818 214.726532 142.110092 280.964417 146.051865 144.611954 147.060379 5098.703125 147.074615 68.48793 149.076172 1360.37207 150.091492 2738.65918 175.127396 60.575581 183.060654 78.777397 193.132095 100.158043 196.061127 30.452728 201.050369 54.13488 203.067703 607.771423 217.08226 140.985764 233.153198 142.189133 243.097229 291.822693 288.157074 459.180847 288.164734 38.160034 300.156464 965.928467 327.169037 125.694016 328.169525 57.175713 328.1763 262.241974 329.17395 161.12619 330.167877 51.563976 331.146332 35.840279 331.197723 3691.093506 332.190308 72.941299 341.17749 57.526402 342.183228 34.778309 343.180847 83.289818 343.198212 13708.837891 343.234802 19.549374 343.246246 21.059553 344.179871 70.941071 344.228271 30.566866 344.578461 36.314995 357.213318 1482.542847 369.213013 164.514893 370.216339 11.235165 385.207214 63.120907 387.224609 23136.119141 387.24054 131.891769 387.24881 136.884598 388.136871 30.149529 388.255371 69.617126 388.436005 12.972036 388.611694 29.49964 390.814911 10.886811 462.271454 250.935852 480.281952 12134.819336 480.310364 35.602016 481.128052 16.672169 481.314575 66.602058 482.282562 258.181366 END IONS BEGIN IONS TITLE=CCMSLIB00016270307 PEPMASS=487.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olradipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3 INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270307 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270307 SCANS=6484 42.034393 443.46283 43.018051 86.279678 44.049805 3795.264648 45.033028 131.039352 56.04932 86.091347 59.012039 156.000854 68.049652 185.077103 68.054214 76.657043 69.033966 66.20977 70.065155 3500.242432 73.028984 117.21405 80.048759 70.864944 81.057259 89.663963 83.014015 61.782364 87.044243 95.016716 87.064056 89.809822 88.040253 176.334061 88.068512 88.938187 88.075462 15198.836914 88.082733 222.335327 94.066635 86.21682 96.043831 245.355042 98.061554 102.263885 100.039619 105.176414 106.065369 116.403618 108.043839 67.549568 121.07653 136.062805 122.059723 163.115753 124.039337 469.781708 125.0728 80.891129 126.017883 73.699829 134.058731 70.641212 148.039978 372.20578 149.070526 99.661324 150.054657 60.164295 153.073746 65.449265 158.976852 90.588257 162.024719 61.69043 164.071213 186.610718 166.077805 119.05101 168.066559 77.848129 172.955414 110.952095 176.034241 763.807434 182.975937 200.239517 198.975449 130.152649 208.060654 1512.474609 211.106186 187.56366 215.049911 384.477631 229.06311 87.09964 230.037949 114.52327 233.094299 109.952774 236.091141 85.65229 236.116119 97.746895 238.019196 178.407471 242.038071 115.917137 243.043167 695.150269 243.052368 97.518608 245.012512 133.725754 248.000961 77.315575 250.019455 467.571686 251.041504 61.688637 252.014862 128.94101 257.06311 61.254581 259.034027 190.16095 259.038971 63.943069 265.029846 135.993668 266.012665 416.127014 266.047272 127.092606 267.02475 167.784592 268.008514 146.818893 273.052979 68.637032 274.061188 317.311462 275.99765 185.492676 278.013031 3498.404053 278.028839 69.384048 280.009735 1210.185181 280.022034 101.401268 286.026917 100.63237 294.00885 1194.881226 295.128357 343.47937 296.005188 489.363129 296.027252 69.642197 298.031555 61.800388 303.981354 70.288383 303.992126 500.143402 306.009796 111.369522 308.02832 79.679115 309.031738 233.604126 310.02301 125.550224 310.030579 195.214539 310.040802 766.282898 312.03894 136.556671 312.055481 154.610413 319.040955 439.904999 320.023285 125.408379 320.03537 62.437172 322.002289 3124.802246 322.01944 212.588211 322.042206 167.662567 324.001099 1697.983643 324.014923 112.997391 324.056946 141.241867 336.020264 870.680237 338.016724 224.319122 338.034332 336.115753 340.013153 309.948364 340.028656 73.787949 340.053436 164.336609 342.010498 139.58078 342.083069 65.333992 347.035522 408.052032 349.030243 399.653259 350.019226 133.671021 350.034454 2483.264404 352.030304 837.407227 353.081604 217.00563 354.030243 986.695923 354.044098 69.713394 356.027435 333.533478 365.08374 80.732094 366.028107 172.357986 367.075684 66.873764 368.045532 4434.565918 370.041901 2237.120361 373.093201 109.239342 379.06073 205.351318 381.077728 1148.528687 382.057709 135.611618 383.074005 148.516632 393.077026 69.521141 394.059662 335.017883 400.0672 103.827187 409.071503 2407.806885 409.091125 142.219223 411.06955 841.245178 427.116089 146.153397 441.098877 269.574341 443.095276 139.592819 455.113159 10059.94043 457.109833 3407.748291 457.127899 110.566566 END IONS BEGIN IONS TITLE=CCMSLIB00016270308 PEPMASS=509.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olradipine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1 INCHI=InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3 INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270308 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270308 SCANS=6485 509.102814 83.761604 509.121704 626.690308 511.117188 68.223167 END IONS BEGIN IONS TITLE=CCMSLIB00016270309 PEPMASS=244.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Frovatriptan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CCc2c(C1)c1c(ccc(C(N)=O)c1)[nH]2 INCHI=InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18) INCHIAUX=XPSQPHWEGNHMSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270309 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270309 SCANS=6486 42.034554 86.96138 44.013577 1526.074707 54.034069 90.823967 65.038437 304.948059 65.046043 65.721573 70.064537 243.265488 77.037842 255.58519 91.054611 381.546326 92.049324 111.910782 103.054443 305.142456 104.04924 118.178673 115.054298 1687.916626 116.062485 100.478638 117.056435 241.525009 127.054405 623.370239 128.050598 712.721436 128.061981 3126.634277 130.065353 2261.854004 139.05278 75.291252 141.070221 407.023346 142.065659 1257.145264 143.086044 2119.855225 145.06543 132.035812 152.061981 734.578003 153.056976 236.219818 154.06456 3706.278564 154.077103 46.561489 155.063873 124.732323 155.0728 4024.793457 166.064651 205.682892 167.073212 3177.827637 168.08078 11414.867188 168.095078 110.433578 169.081299 201.185944 170.087585 55.433537 170.096542 12473.964844 170.108292 64.637962 170.96875 36.787857 182.060654 79.294922 187.086044 1254.440308 196.076355 782.93396 198.079651 88.532608 211.087296 223.517807 213.102036 17002.494141 213.121582 64.462692 213.13269 23.173494 213.943848 29.390369 214.090637 63.74342 END IONS BEGIN IONS TITLE=CCMSLIB00016270310 PEPMASS=540.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UK-156406 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=CCN(C(=O)C(Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2cc3c(cc2)CCN(C)C3)C(C(=O)O)C1 INCHI=InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35) INCHIAUX=ZDHBBBQAVLNJBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270310 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270310 SCANS=6487 74.023537 157.954468 96.081039 127.325935 107.072769 77.825745 117.058861 186.928268 131.073608 42.876575 134.084106 903.700012 145.076691 165.709 145.088409 54.1269 146.096573 1350.597412 147.094559 93.712784 160.087158 129.902802 164.107803 51.166977 354.126312 153.52739 371.152771 106.018982 400.132233 518.718018 417.159576 3045.346191 540.231262 67.853096 END IONS BEGIN IONS TITLE=CCMSLIB00016270311 PEPMASS=432.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1005504-62-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1 INCHI=InChI=1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27) INCHIAUX=MNLHFGXIUJNDAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270311 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270311 SCANS=6488 69.068726 106.918907 96.08123 266.120667 122.999367 201.049332 158.976395 13734.336914 158.993546 96.13475 160.441986 22.35281 160.963669 107.609207 160.972794 3132.697754 177.076523 220.797928 256.065125 21316.199219 256.083374 52.009811 258.062561 4899.67627 END IONS BEGIN IONS TITLE=CCMSLIB00016270312 PEPMASS=469.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Henatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C=C2C(=O)Nc3c2cc(F)cc3)[nH]c2c1C(=O)N(CC(O)CN1CCOCC1)CCC2 INCHI=InChI=1S/C25H29FN4O4/c1-15-22(12-19-18-11-16(26)4-5-20(18)28-24(19)32)27-21-3-2-6-30(25(33)23(15)21)14-17(31)13-29-7-9-34-10-8-29/h4-5,11-12,17,27,31H,2-3,6-10,13-14H2,1H3,(H,28,32) INCHIAUX=MCTXSDCWFQAGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270312 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270312 SCANS=6489 55.054817 61.959438 68.049721 35.679401 70.063889 77.421959 94.065552 50.001137 98.06089 52.701496 98.095627 264.148499 100.075821 802.32135 117.057487 22.315243 126.091637 1792.059082 126.096855 21.593271 131.074631 64.659157 144.102066 111.313774 243.094177 46.941719 269.109406 175.314453 281.107758 122.263428 283.086456 618.053894 293.107025 155.827957 295.089569 75.769379 310.100311 114.568703 335.120636 64.027756 336.145355 25.986435 338.132111 910.552795 339.153625 33.798161 364.146515 56.595135 382.156647 7209.160156 382.177399 32.256718 383.172211 44.739239 383.184387 60.460369 451.213348 1176.190186 469.224762 364.269989 END IONS BEGIN IONS TITLE=CCMSLIB00016270313 PEPMASS=368.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHENOPERIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1 INCHI=InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3 INCHIAUX=IPOPQVVNCFQFRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270313 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270313 SCANS=6490 39.022823 88.86895 41.038822 338.081024 42.034061 2807.153076 44.049736 859.671265 44.0569 62.858379 55.054073 200.180984 56.049862 1754.270996 56.056786 48.062855 57.036182 50.359879 58.030117 99.169334 58.065403 216.059845 59.049381 2301.88623 60.045162 210.076187 65.038391 123.226608 67.054214 121.51403 70.065216 1899.403076 77.038971 248.75032 79.054825 600.066589 80.050064 150.373215 82.064789 156.138992 84.080612 3725.07959 86.059959 561.093872 91.054199 3134.018799 95.072739 233.273697 96.080482 219.797028 97.084373 52.933418 99.044228 190.838837 103.053818 467.572571 105.034515 153.64856 105.069603 518.386292 105.077469 158.412247 107.049034 188.244049 112.075348 1948.486084 115.053635 542.334778 117.070587 1306.239258 127.052544 97.328239 127.075989 97.183411 128.06134 493.813507 131.084976 973.294006 133.065033 97.865753 143.07106 56.784031 143.085037 1464.245117 144.079315 35.748665 144.108902 28.130356 145.085815 81.005157 145.101486 760.344788 155.085724 216.850647 158.09375 142.107132 159.102493 113.14386 160.112854 132.838364 161.097824 49.063541 162.123672 118.402649 171.106155 108.148766 172.100677 50.233822 172.112091 5737.284668 172.128799 33.217312 174.127182 1499.47583 174.136169 54.285522 174.145813 19.137787 184.110306 86.25309 188.144379 207.441483 190.123245 2792.844238 190.134872 99.540855 200.106979 492.812988 202.122543 83.762787 203.127579 78.993294 218.117737 5884.383301 218.154419 408.622375 245.978378 46.659416 246.129547 75.563484 246.149033 47594.703125 246.167786 385.01413 246.362686 34.251778 246.603424 36.481808 246.614182 23.762381 246.994812 25.773844 247.136124 79.807648 247.288239 25.291252 247.305267 12.975155 247.341751 11.773515 247.38681 13.97506 247.866638 14.291992 248.074814 26.568232 249.192932 13.021917 250.443207 20.701841 276.173645 571.31543 322.176727 22.244068 322.182007 54.138573 350.206543 221.987549 368.22229 1401.476196 END IONS BEGIN IONS TITLE=CCMSLIB00016270314 PEPMASS=284.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALX-0646 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCc1c[nH]c2c1cc(C1=CCN(C)CC1)cc2 INCHI=InChI=1S/C18H25N3/c1-20(2)9-6-16-13-19-18-5-4-15(12-17(16)18)14-7-10-21(3)11-8-14/h4-5,7,12-13,19H,6,8-11H2,1-3H3 INCHIAUX=RQTZMTMTBWAQAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270314 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270314 SCANS=6491 42.034893 218.266159 56.050346 82.895302 58.065231 4426.930176 58.073257 140.720871 68.051559 26.378717 70.063522 100.074989 80.049164 127.570999 94.064926 44.996437 96.080368 586.149414 115.054314 72.124062 128.062775 36.914902 130.065155 79.423012 143.072006 85.701096 153.057648 21.718922 156.078781 127.26017 158.097107 77.88858 167.07225 63.527134 168.080856 92.418175 180.081421 33.712605 181.086594 103.259346 196.112091 370.68576 211.124756 71.265457 237.137497 25.021158 238.147125 40.646584 239.155273 598.546448 END IONS BEGIN IONS TITLE=CCMSLIB00016270315 PEPMASS=467.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=benfotiamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28) INCHIAUX=BTNNPSLJPBRMLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270315 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270315 SCANS=6492 42.036533 128.840057 77.03978 407.620209 81.044525 1002.594482 98.005104 113.075958 105.033043 2383.874023 122.071365 6240.754883 122.079063 278.523468 150.064926 142.41684 220.09964 73.361877 226.098022 109.159943 345.07489 85.458832 369.138184 212.324615 387.150604 430.208527 467.113403 476.820038 END IONS BEGIN IONS TITLE=CCMSLIB00016270316 PEPMASS=408.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Anlotinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(Oc3c(F)c4c(cc3)[nH]c(C)c4)ccnc2cc1OCC1(N)CC1 INCHI=InChI=1S/C23H22FN3O3/c1-13-9-15-16(27-13)3-4-19(22(15)24)30-18-5-8-26-17-11-21(20(28-2)10-14(17)18)29-12-23(25)6-7-23/h3-5,8-11,27H,6-7,12,25H2,1-2H3 INCHIAUX=KSMZEXLVHXZPEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270316 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270316 SCANS=6493 148.055832 54.658554 175.062912 91.845749 176.048447 71.18557 248.093643 228.640366 276.089874 440.97403 304.076141 179.172852 304.084778 910.217224 311.120667 67.771553 319.111511 93.775986 339.113678 13005.973633 339.127686 83.153679 339.144562 14.809384 341.124329 143.437851 343.583191 14.673647 END IONS BEGIN IONS TITLE=CCMSLIB00016270317 PEPMASS=402.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Voreloxin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26) INCHIAUX=XZAFZXJXZHRNAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270317 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270317 SCANS=6494 83.061241 127.743759 227.059967 69.5532 269.04892 308.676666 295.061554 33.684551 332.117676 1315.599976 356.119476 57.967163 384.112152 5643.530273 402.121735 531.585999 END IONS BEGIN IONS TITLE=CCMSLIB00016270318 PEPMASS=469.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-8HG5QW7P7Z [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc2c(cc1)c(N1CCN(CCc3c4OCc5c(C(N)=O)ncn5-c4ccc3)CC1)ccc2 INCHI=InChI=1S/C27H28N6O2/c1-18-8-9-20-21(30-18)5-3-6-22(20)32-14-12-31(13-15-32)11-10-19-4-2-7-23-26(19)35-16-24-25(27(28)34)29-17-33(23)24/h2-9,17H,10-16H2,1H3,(H2,28,34) INCHIAUX=HLQJZFFWUXHYMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270318 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270318 SCANS=6498 42.034855 221.95192 70.064995 2386.749756 84.080063 79.240707 97.075562 291.563293 109.076241 105.992577 115.055695 140.307449 117.068687 78.095856 131.052032 95.17939 134.061996 89.057686 143.069199 79.237175 144.081421 276.253143 146.060852 252.591644 154.064865 89.094215 157.076019 105.863083 157.082687 89.991714 157.089401 104.396286 158.085464 84.005989 159.092316 365.729858 169.075241 747.541138 170.096191 193.412445 171.091248 2253.110352 172.069153 110.46209 183.090851 1368.33728 184.107773 115.702713 185.107773 1504.832764 195.088852 81.144279 196.098297 71.796562 197.070267 399.668854 197.10701 1253.651978 199.08725 475.121338 199.121063 468.795746 201.103149 185.888199 207.091797 84.234955 210.10289 86.753624 213.098068 35.898281 225.065659 1450.594116 225.085709 81.75634 225.12677 1022.608093 227.080933 1075.964966 227.142563 678.128784 229.088287 120.802742 229.097794 66.642113 234.102798 21.70253 237.126114 195.926346 238.136093 780.523865 238.168457 63.170555 240.148773 750.11908 242.092819 738.431091 245.088486 39.706673 249.119095 35.843891 252.112061 71.945435 270.126312 68.928772 280.110016 98.015411 282.124176 635.510803 292.106049 80.823891 294.123444 87.157158 299.160767 79.484039 339.136719 148.647858 342.160309 86.913826 354.157166 79.378258 395.18576 69.357986 397.203979 64.747658 407.150635 57.880936 409.168701 50.005203 410.168701 94.94738 423.202545 130.559021 424.213348 2214.893799 434.199493 405.287445 437.185638 66.110153 452.192719 141.212784 452.208374 9518.827148 469.235107 21901.59375 469.260376 281.286774 469.32312 18.414261 471.805664 26.923035 471.977936 17.378235 746.204224 60.586151 END IONS BEGIN IONS TITLE=CCMSLIB00016270319 PEPMASS=464.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SC-49992 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H33N5O6/c23-22(24)25-12-8-3-1-2-7-11-18(28)26-16(14-19(29)30)20(31)27-17(21(32)33)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H,26,28)(H,27,31)(H,29,30)(H,32,33)(H4,23,24,25) INCHIAUX=PLSJXKVBQIPFJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270319 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270319 SCANS=6499 43.029373 687.538025 44.049828 804.330383 55.018337 715.351013 55.054585 2730.445557 56.049656 282.276123 57.033119 72.712898 57.045753 108.201492 57.069595 83.997498 58.065189 132.516006 60.055717 531.661499 67.053947 379.556671 68.013153 89.238899 69.070549 405.774994 70.028824 3295.582764 70.035133 68.274223 71.02375 28.596804 72.080727 74.081413 74.024071 80.077637 79.054108 1112.085815 79.059402 65.200325 80.048897 73.184959 81.070312 1127.68335 82.06575 515.907837 83.048004 73.593895 83.06134 180.981155 83.085266 805.726501 84.080818 227.892395 85.039719 1529.248901 86.996254 10.400695 87.078911 183.744202 88.039314 2496.875244 90.055 96.752983 91.054611 973.377869 93.069458 79.116814 94.064568 171.902176 95.085487 728.502258 96.081429 231.998871 97.10128 1749.285522 98.097008 369.496338 101.078186 19.187769 103.054192 376.550812 105.06942 320.084045 107.048218 305.112488 107.085777 965.62677 110.025368 64.375664 112.109085 85.340828 116.03331 138.458237 120.080742 6097.618652 122.096169 1159.951294 124.040237 292.308319 124.112648 2173.354736 125.070633 127.931923 125.096764 855.556824 126.130569 104.854088 130.063065 182.538025 131.051971 268.447113 134.045715 422.872437 138.090683 139.441467 139.122833 688.711731 141.139511 343.914001 142.122681 1566.080933 147.090897 80.723755 149.059097 222.977051 150.091797 478.0336 159.149292 140.515778 160.1315 157.003143 166.086121 2126.327393 166.103058 32.645046 167.117783 3506.955566 168.140915 43.486923 168.149185 189.523178 172.075882 132.850021 175.085815 816.68103 182.059814 72.260811 183.159988 983.046875 184.144104 1871.551636 184.151962 81.334328 184.171112 123.639709 185.128357 167.395416 185.164169 234.128784 189.101822 124.552246 194.11795 158.601822 194.166428 74.466278 200.070648 581.108154 201.170258 700.664368 202.15509 2280.734375 202.941788 10.557173 210.160202 191.054428 211.145065 90.459229 211.192261 297.33429 217.100082 159.416183 221.093567 536.102051 221.149216 27.503807 222.121902 13.38925 227.187958 1205.270508 228.06485 76.384537 235.107666 558.834351 236.130554 45.264454 236.13887 2065.154785 236.157333 47.068123 238.153503 329.91687 240.133774 141.026459 245.095596 94.903397 246.075775 690.369446 254.148849 864.491455 255.181992 137.877594 257.150818 581.662842 263.107269 226.908524 271.175964 142.348007 275.15979 334.374573 281.113403 1066.494141 282.144562 1824.07666 282.161102 117.034195 299.171082 4130.236328 299.193329 25.557116 300.153931 232.685867 316.197418 257.514526 317.181854 11483.96582 383.20929 125.574257 418.245392 155.458725 422.229645 203.077637 429.214447 74.043259 446.237793 165.319427 464.250183 5106.903809 464.272705 208.977722 END IONS BEGIN IONS TITLE=CCMSLIB00016270320 PEPMASS=366.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NEQUINATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24) INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270320 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270320 SCANS=6500 46.507484 70.250847 58.301167 19.624281 60.117725 11.984619 65.03904 1135.137817 91.040527 138.568817 91.05426 44498.8125 91.061234 44.517509 91.066788 265.103302 91.37075 31.12393 91.585556 23.350494 91.74633 54.348228 91.978149 29.252939 92.381622 42.48576 118.043449 29.058466 144.045151 96.639679 145.052063 12750.609375 145.061279 90.332184 145.833267 15.689001 158.061234 129.833786 159.066925 787.398376 172.075912 193.089966 173.047028 2116.844971 186.055389 149.070343 187.053131 61.562183 187.062485 267.311615 187.099747 115.996979 198.093155 75.388306 200.033951 939.262146 201.041946 12779.610352 202.058319 12.120153 214.050476 1019.168213 214.087738 96.730125 215.095535 385.03476 219.053986 378.536774 226.0867 305.594299 228.065323 634.169495 233.06636 450.901978 233.075409 109.277771 242.081741 3376.561523 260.092438 144.40448 306.140839 81.715813 306.150238 84.863167 334.129211 237.718872 334.143951 29867.605469 334.155762 59.763748 334.53714 17.613352 334.686554 15.689001 335.007538 62.628967 335.368744 45.142147 336.248993 16.537294 352.141632 191.874023 352.155365 2004.076538 368.173889 124.058212 END IONS BEGIN IONS TITLE=CCMSLIB00016270321 PEPMASS=388.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NEQUINATE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24) INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270321 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270321 SCANS=6501 255.050308 992.47345 268.058929 222.773392 282.072754 99.988739 286.005249 25.097427 388.153625 148.918304 END IONS BEGIN IONS TITLE=CCMSLIB00016270322 PEPMASS=448.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aripiprazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1 INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270322 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270322 SCANS=6503 34.23209 22.661497 39.025303 56.060966 41.038471 111.324356 44.049248 225.095978 55.01767 981.996582 55.021645 93.965729 55.054375 1729.955444 56.0494 2523.659912 68.049614 123.22229 69.069725 476.890076 70.065048 2860.781494 70.071663 97.280518 79.054337 67.751831 80.049416 66.459923 81.071068 117.692184 82.064507 146.910187 84.080513 1424.551514 91.054672 278.403198 92.049149 176.782303 93.071022 75.531914 96.080437 340.238525 98.082916 68.598923 98.096245 11390.774414 98.108452 320.859283 104.049706 245.58136 105.06929 96.597748 110.059921 100.432678 110.09742 104.98513 112.111351 257.804535 117.057678 405.592834 118.065208 1376.192139 120.044533 151.164017 120.081726 377.267548 122.06015 622.802917 124.111801 77.377228 125.114128 44.903202 126.021057 62.690029 131.072174 90.378693 133.064163 54.790264 134.059525 312.969177 136.07486 108.461853 146.059937 4894.125977 148.07547 2346.93335 152.026215 615.539551 153.033936 1690.912109 155.032394 222.067505 158.061188 137.196243 162.053391 70.208641 164.070679 2542.36084 166.041 71.557106 171.969925 190.772141 173.982101 71.486618 174.066727 328.610504 176.070526 9015.956055 176.080139 67.483917 176.086639 111.957367 181.068008 56.228058 188.00354 1636.481567 190.000702 368.468231 190.086044 100.343483 190.123886 109.988663 194.058212 126.354439 200.002884 501.235687 202.001373 52.727135 216.031952 192.090866 218.117416 4445.794434 228.02243 303.267365 231.042496 92.257805 243.044907 1443.671997 245.041214 486.833771 251.133667 136.388092 261.15979 165.470901 285.091827 19790.388672 285.112762 165.842224 287.088806 6217.268555 287.104034 138.275497 288.483795 19.149397 446.140656 86.425323 448.155914 9470.061523 450.15332 3280.299072 450.187683 31.804077 END IONS BEGIN IONS TITLE=CCMSLIB00016270323 PEPMASS=362.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHA-793887 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C INCHI=InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) INCHIAUX=HUXYBQXJVXOMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270323 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270323 SCANS=6505 39.02282 67.211174 39.028301 59.049953 41.038647 340.732635 42.034657 144.172333 43.029652 124.252274 44.049995 230.894089 53.036293 46.097046 55.054409 1733.554932 57.07 3356.980957 58.065296 341.747009 65.039062 330.760803 66.035049 109.395622 67.04203 46.050323 67.054497 500.942993 68.049614 134.702103 69.033508 519.528564 69.044373 85.075256 69.069557 242.287949 70.065155 3332.088867 70.071869 71.619392 77.038719 198.634338 78.033714 59.512714 79.028534 46.190018 79.053818 233.538498 80.049011 262.338989 81.056877 122.157135 81.069511 252.362335 82.064888 1794.419312 83.049454 114.964615 83.060303 127.315331 84.055153 171.675018 84.080627 62.141075 85.064888 663.302917 91.053253 232.642303 92.049652 2195.824463 92.059647 61.470745 93.057205 2834.340088 94.076134 128.13588 94.858307 20.369854 94.881393 16.821575 95.049141 258.02417 95.06958 178.475296 96.056137 526.051514 96.062309 83.805389 96.080765 4094.967773 96.088646 57.293144 97.089493 109.343979 98.059906 2073.520264 98.068214 27.058382 98.072525 368.484253 98.096451 11871.041016 98.107819 74.381935 98.147491 11.310694 99.226128 17.314959 106.065239 749.824341 107.047585 119.180595 107.06002 295.410675 108.054436 119.674484 108.080849 6459.976074 108.088776 109.299675 108.097366 83.073807 109.075974 3169.067383 109.092422 39.909996 110.060043 652.788818 111.091484 73.313873 112.075294 169.49617 116.047493 85.181442 118.051659 70.352249 119.060165 3299.755127 119.067375 70.624672 120.044823 51.045406 120.056564 60.486324 121.063538 253.703613 121.075584 229.41684 124.051453 181.645996 124.086746 1645.348999 125.922829 39.16811 126.029327 10.40247 126.091309 37037.515625 126.098404 60.102772 126.104698 266.616455 126.417526 11.115349 127.003365 23.527113 127.060394 11.26571 127.071739 21.564251 127.079445 11.295779 127.087524 137.032196 127.130188 21.068266 134.071762 232.130569 134.078491 38.41576 136.08699 18413.214844 136.099289 131.99823 136.104172 40.355618 136.24472 35.83036 137.082748 134.744003 137.099152 119.369492 138.093689 46.514435 138.102676 5278.521973 138.113647 68.514847 141.102539 1757.396118 142.096741 32.846893 143.11792 4516.869141 143.127228 29.768105 143.146362 35.54372 146.070984 975.920715 146.082245 48.705173 147.085953 57.006527 148.086716 470.226837 155.11377 79.046951 155.11969 155.958557 160.086807 152.263794 162.101822 126.210388 164.082382 231.118958 190.13385 181.380676 202.134171 2311.496826 204.149689 2307.494385 208.145309 1780.279785 209.140152 20.343473 220.136093 127.667801 220.144684 5181.307129 221.223877 17.748699 222.160492 8960.87207 222.178452 68.844009 278.195374 75.072289 362.255463 2541.760254 362.276611 62.185398 END IONS BEGIN IONS TITLE=CCMSLIB00016270324 PEPMASS=330.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EIDD 2801 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20) INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270324 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270324 SCANS=6506 38.01688 38.123711 41.030643 25.169264 41.038868 226.138916 41.041935 39.101147 42.034245 118.23291 43.018112 44.917904 43.054226 505.648315 55.017677 139.780746 55.029106 1433.104614 55.035526 114.318504 56.013039 466.662964 57.032902 45.769405 57.044849 154.257889 58.029102 49.712368 66.022186 110.933716 67.029564 98.489822 68.013824 92.623123 68.036819 916.280457 69.008247 556.955383 69.022125 120.577309 69.034081 122.341843 71.011673 170.91304 82.039955 12995.493164 82.049667 108.382332 82.092468 39.946354 83.024147 664.286682 83.037445 93.853416 83.047539 1622.633667 83.054977 48.064476 89.060593 69.626495 95.023201 190.730804 96.008438 68.47628 97.028015 423.414581 101.034355 74.67086 110.034821 4733.765625 110.046234 81.991089 110.054054 33.820705 111.018616 392.118011 111.042526 8373.431641 111.054558 89.913528 112.026047 513.298706 112.051895 85.443367 115.039238 153.802933 127.973839 29.690149 128.002792 28.522142 128.03421 145.59845 128.045502 50421.027344 128.058334 402.793945 128.374603 39.392727 128.381714 18.184031 128.615677 14.146548 128.795624 21.917599 128.999283 13.733459 129.054092 79.212708 129.136307 16.328388 129.288406 11.301905 END IONS BEGIN IONS TITLE=CCMSLIB00016270325 PEPMASS=362.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glyfoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)c2c(c(OC)c1OC)n(C)c1c(ccc(O)c1OC)c2=O INCHI=InChI=1S/C18H19NO7/c1-19-11-8(6-7-9(20)15(11)23-2)13(21)10-12(19)16(24-3)18(26-5)17(25-4)14(10)22/h6-7,20,22H,1-5H3 INCHIAUX=IHSANOPPEBGTGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270325 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270325 SCANS=6508 57.037064 36.451565 59.049313 59.087311 141.056931 15.656511 158.060196 60.178131 161.048676 54.621883 173.048233 54.605057 180.033295 71.792618 184.074936 36.31612 185.055969 11.15135 189.040909 89.068359 190.048035 121.458923 203.05751 48.970238 205.075745 25.224102 215.056625 196.758652 217.037369 26.103966 217.073318 18.208063 218.045532 102.382141 225.043625 46.132496 227.056213 54.90295 229.037155 30.244883 232.063812 32.874325 242.043716 25.291782 243.0522 122.419052 244.055817 93.142319 246.040955 68.469795 258.042389 52.785435 258.076324 58.791737 259.090851 20.441666 260.046967 27.812271 260.054443 92.904282 261.060822 60.022289 268.060059 65.508453 271.040894 103.591545 271.045959 171.745026 272.055725 84.486946 274.028778 47.60424 274.070679 84.001755 283.083038 24.648621 284.060242 15.602191 285.060913 45.408802 286.069855 313.005737 288.046265 74.290565 289.05722 214.934204 299.041901 297.993591 299.076721 70.000443 300.084412 92.090485 301.091278 70.874123 302.026917 165.399918 302.066193 240.872574 304.079834 203.177689 312.08371 123.706184 314.06543 2266.456543 314.077789 47.168205 316.045837 282.770142 317.041748 100.882851 317.052704 2477.084229 317.062317 72.990211 317.090271 200.149429 318.097809 173.842072 329.088165 425.300751 329.095825 128.347839 331.06955 316.219147 331.080627 56.982845 331.831604 22.78463 331.890686 25.283144 331.990845 47.767136 332.03067 40.892757 332.076416 30212.140625 332.095886 116.456924 332.102783 116.452171 332.798706 46.148224 333.070923 130.654709 333.098511 13.924098 333.216095 12.377914 333.682526 19.894421 334.087952 96.685478 346.086304 242.11496 346.092834 701.980835 346.103394 102.403435 347.084686 99.057266 347.09964 9896.044922 347.121674 77.47773 347.129425 24.535858 349.095764 14.849889 349.110291 115.239044 362.124054 4669.447754 END IONS BEGIN IONS TITLE=CCMSLIB00016270326 PEPMASS=441.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEO-29102 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC INCHI=InChI=1S/C20H22Cl2N2O5/c1-4-7-24-18(26)11-29-19-12(5-6-17(27-2)20(19)28-3)16(25)8-13-14(21)9-23-10-15(13)22/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,24,26) INCHIAUX=HOKIHKLKOZWCRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270326 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270326 SCANS=6509 39.022961 96.613388 41.038929 220.47551 43.01812 122.808228 43.054268 476.927551 43.667061 30.882248 44.049339 447.092499 58.065186 1274.233521 60.080376 172.319809 65.038933 137.716354 71.974098 30.201496 72.044449 110.675507 72.080635 6663.556152 72.088608 62.520882 72.092072 103.758965 77.037407 18.857872 78.045258 39.14724 79.053482 48.546627 81.069069 47.800987 86.0588 91.311684 91.055252 107.057137 92.025658 213.312668 97.066803 36.852997 100.075989 1699.950317 100.085289 20.205259 106.040756 149.016617 109.066124 166.952423 110.036552 70.441307 120.02021 1505.236816 120.035202 46.73687 122.036171 148.081055 123.044289 220.42453 123.996887 49.120876 125.06028 34.334717 132.961121 89.660423 134.037186 138.932724 137.020386 95.052803 137.060242 340.052124 139.0392 298.892334 139.075089 362.751038 148.016006 1264.247192 151.039261 316.175262 152.046692 2182.264648 152.05748 46.208885 153.054886 56.573875 154.063644 465.680634 159.971603 1115.671021 161.967392 153.396088 162.031372 39.899509 162.991074 42.916275 163.038147 130.158325 165.019699 43.592171 166.026123 810.499939 166.084244 41.16658 167.070053 2520.966797 167.085144 28.645844 173.987274 176.621338 175.983124 74.672592 177.043472 54.685089 179.034454 134.135956 180.064072 33.866524 181.031738 61.544971 181.049622 18264.269531 181.068039 123.619034 182.083893 34.220364 182.500992 20.043657 184.036102 55.648006 187.967133 670.713196 191.094452 40.961044 192.101837 53.571381 194.081818 105.875618 195.065506 4188.458496 208.097168 35.261757 208.133621 157.839996 210.073257 105.311859 223.061722 119.016647 224.127625 276.674469 224.134705 78.587143 236.127579 2026.211182 237.09964 105.409363 238.068954 272.588257 252.123123 8251.848633 252.144699 36.458927 253.088715 63.383877 254.128433 57.421185 254.138412 1204.454712 261.054504 63.273418 280.118011 2971.605469 280.129059 58.757923 280.146637 11.153862 308.999084 111.499062 354.022949 98.78054 354.02951 914.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016270327 PEPMASS=294.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GALDANSETRON [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1 INCHI=InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20) INCHIAUX=ZRIRTEMBXFFOGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270327 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270327 SCANS=6510 39.023445 79.056961 41.037895 165.050461 42.034039 1055.723389 53.038803 913.18927 54.03392 3363.488281 55.018459 91.635635 55.041191 149.192139 67.054619 273.136749 68.049515 3113.680664 68.055786 85.072876 68.060341 85.820587 77.037804 245.852982 80.049438 5215.579102 80.057487 108.379456 81.045921 169.213608 81.057426 202.571381 83.060799 430.553925 94.06517 491.109955 95.011772 51.181004 95.039528 83.570801 95.049393 81.25737 95.060211 39432.953125 95.073669 242.544342 95.141014 40.058121 95.34346 35.689476 95.648773 14.422976 95.684761 37.226929 96.057106 195.41217 96.066833 2924.244141 103.053925 199.024521 109.075233 114.304497 115.054962 218.559021 117.055283 89.073669 117.069901 139.217194 118.066963 164.510956 121.075737 4724.649902 121.083176 210.686752 128.049637 33.059948 128.056778 70.872826 128.064804 67.040466 129.069321 178.291977 130.067078 91.952538 131.072662 338.157104 135.092361 435.158173 137.071228 337.057251 141.070312 57.727665 143.073685 683.130188 144.080551 7383.808594 144.090988 48.307613 144.097519 33.291111 145.09761 84.217514 146.09549 353.592407 149.070892 15874.139648 149.086349 64.279953 149.875229 18.291637 150.42244 37.558479 154.06543 41.728291 155.071732 49.994469 156.078751 139.171555 157.087708 423.868469 168.081619 53.046059 169.089951 149.685974 170.096573 1638.639648 171.112579 56.618763 172.07666 144.882767 180.081055 262.13797 180.088745 65.730591 182.096008 619.860718 183.067673 597.777527 184.11116 438.578827 192.083023 35.937473 193.086395 43.525913 198.091599 4010.701416 198.10231 48.543911 198.108704 47.11631 200.106934 6353.097656 200.19014 25.161631 201.435059 14.239329 209.113434 74.894798 211.124329 52.770145 212.107483 562.462524 213.103531 46.496731 218.093277 170.657104 220.097672 46.16571 235.121048 121.498116 236.107697 1401.564209 253.127182 62.59005 253.135605 128.834106 266.164978 265.86673 276.149811 635.894104 276.158447 113.939636 277.158112 162.528641 294.134369 55.030617 294.147186 21.814934 294.160034 21042.998047 294.17923 122.152107 294.190582 36.979527 295.334412 10.092897 295.701599 35.394112 296.27298 35.501991 END IONS BEGIN IONS TITLE=CCMSLIB00016270328 PEPMASS=294.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIT225 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2c3ccc(C(=O)N=C(N)N)cc3ccc2)cn1 INCHI=InChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22) INCHIAUX=WVROWPPEIMRGAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270328 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270328 SCANS=6511 115.053543 240.936279 138.046646 413.845276 139.054291 13503.477539 139.067139 153.931595 139.073776 70.984474 140.048767 1007.985901 140.073151 65.768524 140.202682 13.646525 150.048782 46.750229 151.054901 774.122375 152.05191 176.957047 152.061737 1646.612549 152.077621 68.927299 153.069656 1968.39563 163.055054 284.711945 164.049973 130.526947 164.061844 1683.044067 164.083267 18.728739 165.057404 1074.764282 166.054184 55.805008 166.064926 7303.116211 166.080551 118.20446 167.077652 131.402939 167.088165 17.949003 168.081772 67.613083 169.063339 115.86142 178.064194 639.587769 178.07579 281.457428 179.060989 278.96759 180.080688 2868.118408 181.073669 60.204147 190.065079 988.635498 191.059143 73.121979 192.068024 12286.212891 192.084503 87.194366 193.080124 25.110521 193.094818 23.381804 205.075745 361.066803 206.084167 870.647461 207.091354 14193.639648 207.108353 86.588913 208.087082 120.29055 208.103973 114.068871 225.100601 373.297516 234.932724 45.146332 235.070465 72.305878 235.086609 28529.373047 235.105255 132.262589 235.109207 20.701012 236.101212 73.396545 236.960052 20.273767 237.124481 17.774284 END IONS BEGIN IONS TITLE=CCMSLIB00016270329 PEPMASS=331.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SQ109 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3 INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3 INCHIAUX=JFIBVDBTCDTBRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270329 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270329 SCANS=6512 39.023285 164.883331 41.03883 170.684738 44.050076 93.127106 67.054741 367.26535 69.069977 1093.774414 79.054283 317.238342 81.070038 1623.559326 95.085754 389.829773 107.084999 41.913475 135.115662 843.587219 178.158676 603.420288 195.185242 337.820435 331.311249 179.705719 END IONS BEGIN IONS TITLE=CCMSLIB00016270330 PEPMASS=551.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tabimorelin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38) INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270330 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270330 SCANS=6513 302.118011 21.403063 426.2146 60.681469 494.161865 19.86301 494.224243 27.923548 494.242493 1178.361694 494.273743 19.948023 495.237732 18.654135 495.25827 45.316631 551.298096 52.195801 551.30365 205.900681 551.320984 25.924009 END IONS BEGIN IONS TITLE=CCMSLIB00016270331 PEPMASS=529.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tabimorelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38) INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270331 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270331 SCANS=6514 38.99979 23.182299 39.023216 104.611443 41.038628 90.796677 42.03463 78.829735 58.047592 37.384262 58.057507 53.046341 58.065254 15344.061523 58.072433 182.148849 58.075047 109.473251 58.644299 15.789458 59.062916 48.038841 59.181454 14.697741 69.033432 3116.568604 69.038445 45.013035 69.044815 56.320492 81.070091 67.1437 109.064774 107.336891 134.096649 220.416916 141.06929 169.956787 143.085464 106.299362 151.089615 39.136517 153.069519 338.63089 155.090179 38.666172 164.563782 21.637609 167.088409 38.223301 181.064758 235.054367 182.098358 12.111423 184.098846 24.141199 184.111862 20553.904297 184.125153 167.595871 184.13179 62.269863 184.950684 10.545886 184.976746 13.27677 185.09494 25.25816 185.103836 30.206326 185.162277 12.560325 185.198456 25.666677 185.328079 11.526155 185.568542 19.686714 186.661148 11.860138 193.133484 159.23436 194.091125 85.389778 194.097015 344.45874 195.1147 60.968292 210.091232 96.213127 212.107117 3369.684814 221.095886 66.541519 234.12738 124.863327 252.138199 10503.103516 252.154327 58.9184 253.091675 17.466204 253.161484 16.090878 280.13327 6673.404297 280.150269 67.263466 281.131134 23.156494 282.147888 50.246063 282.392517 10.208877 300.144745 31.838366 337.191803 50.028091 397.230927 28.001759 441.217072 309.456665 END IONS BEGIN IONS TITLE=CCMSLIB00016270332 PEPMASS=455.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VERAPAMIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1 INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270332 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270332 SCANS=6515 44.049408 239.669952 45.033298 87.594559 55.017925 124.108841 57.033749 132.761307 58.065041 2150.515869 58.070107 36.516315 59.048431 57.794605 65.038467 162.166168 70.065369 56.287979 72.081772 30.148083 77.038742 663.762634 79.054565 1973.702637 80.050835 85.031013 84.080933 957.307617 86.095711 249.266342 90.04612 179.730225 91.054337 529.343567 91.059433 75.875511 92.06337 119.851242 93.07122 66.480598 94.065338 105.341408 94.077347 97.974396 95.071632 53.856228 95.084656 196.751801 96.080971 537.154968 103.054314 1924.594971 103.065453 100.98214 104.061836 206.736481 105.032272 57.012402 105.069702 5753.648438 105.078888 98.080238 105.084763 49.440655 105.210388 11.709227 106.064049 74.731026 107.04908 894.192444 107.059402 72.502594 107.085205 143.883591 108.083473 113.452545 109.064606 195.78653 110.096268 158.785004 117.069092 66.449356 118.041344 1088.8573 118.051453 41.152294 119.054268 75.896027 119.061371 61.852791 120.057076 1254.222534 121.064705 1654.685425 121.077408 12.238179 122.037605 47.200867 122.09697 465.515533 124.052643 160.066406 131.049362 467.130768 133.064987 3010.539795 133.076584 88.484711 134.072433 3479.359131 135.043945 2363.845459 135.090332 65.273216 137.059158 477.076111 137.095291 166.7603 138.09938 75.181328 146.073822 172.294876 149.05983 342.796539 150.067581 13607.245117 150.081085 115.177681 150.090698 46.414783 151.08432 153.848709 151.488953 10.558712 151.793457 23.459713 152.081924 295.132965 152.090088 38.592896 163.076004 68.273224 164.082748 248.045242 164.976776 47.041271 165.091095 41519.902344 165.1064 283.482574 165.113968 23.146997 165.395523 11.27407 165.620926 26.220423 165.739197 13.609955 166.147766 12.439682 166.217499 20.333885 167.102676 78.702507 172.086136 59.023125 174.104492 12.052161 175.075272 29.484663 176.070557 122.095184 177.091385 773.497864 177.101059 58.494781 179.109055 52.262341 186.091461 102.990959 187.098602 171.424622 191.108353 93.835228 217.109009 103.808891 218.115433 294.179596 218.130676 54.917961 230.11467 33.084206 233.150253 50.813496 233.158142 76.581482 234.14859 50.111172 243.137894 138.206604 245.141434 46.573185 260.164124 2358.966064 261.159851 1395.56604 261.181458 35.260979 264.195404 27.005985 291.207489 83.942467 303.206482 10178.811523 303.230103 36.272976 305.232361 19.988382 317.226898 42.64901 441.268555 41.558411 455.291443 4811.682129 455.312958 157.557404 END IONS BEGIN IONS TITLE=CCMSLIB00016270333 PEPMASS=504.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="1-(3-Ethylureido)-1-oxopropan-2-yl 3-(3,4-dimethoxybenzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate [CCS=240.63]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)NC(=O)C(C)OC(=O)c1c2CCC(=Cc3cc(OC)c(OC)cc3)c2nc2ccccc12 INCHI=InChI=1S/C28H29N3O6/c1-5-29-28(34)31-26(32)16(2)37-27(33)24-19-8-6-7-9-21(19)30-25-18(11-12-20(24)25)14-17-10-13-22(35-3)23(15-17)36-4/h6-10,13-16H,5,11-12H2,1-4H3,(H2,29,31,32,34) INCHIAUX=PHJQCMBFMOQNFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270333 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270333 SCANS=6516 71.059776 288.673828 72.043983 359.415222 90.046944 89.670677 91.055122 313.127411 93.068878 164.470596 107.048935 726.077759 109.066116 122.97805 123.04512 91.667908 123.07917 257.216492 124.051308 150.58046 135.044083 593.753845 136.051697 4600.124512 136.079422 60.297737 139.075455 96.172218 143.081451 1107.730591 150.93512 47.619961 151.074951 11345.521484 166.06546 207.869156 167.072647 188.027435 180.079468 756.339722 206.058289 584.954346 210.055038 141.837112 211.062531 1129.561279 224.071396 309.541595 225.079651 242.509827 226.085571 181.08403 245.083466 58.828678 273.117706 66.209923 284.105347 68.486237 285.113708 695.521729 300.098022 294.939819 301.107422 295.955963 302.122803 67.062447 316.132416 378.041656 317.102539 251.7285 317.114288 36.68298 317.139984 245.333786 318.11264 898.520691 318.142303 72.506126 328.098389 232.9729 329.103607 255.763336 330.112823 291.543304 331.120117 136.822952 332.093445 564.840942 344.128204 434.853027 346.108917 3105.529785 361.13089 433.193024 361.956665 32.766125 362.100403 185.417542 362.110596 113.385986 362.13916 107392.101562 362.161896 3387.273926 363.040558 21.910503 363.166229 27.630018 363.564545 52.023067 363.581024 19.059782 363.856995 14.955456 363.880005 23.530525 363.89859 23.842897 364.395508 16.637968 415.126465 157.944519 415.151886 33.824123 433.175781 8320.280273 433.199738 69.460693 433.212524 65.026154 443.127563 61.940872 444.129272 495.658264 459.127411 54.990932 459.155151 16756.111328 459.174286 64.413727 END IONS BEGIN IONS TITLE=CCMSLIB00016270334 PEPMASS=388.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9421450 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCC#CCC#CCC#CCCCC(=O)NCCOCCO INCHI=InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-20-22-28-23-21-26/h26H,2-8,11,14,17-23H2,1H3,(H,25,27) INCHIAUX=UCYNZECROVUBHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270334 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270334 SCANS=6517 39.023617 58.020103 41.038719 108.788506 43.054035 62.681896 44.049931 1444.800659 44.05534 75.421684 45.034046 106.000313 53.038811 143.219315 55.017487 285.015717 55.05434 194.233521 57.07008 87.256783 65.039558 86.390587 67.053612 449.149811 68.04953 58.634354 69.070061 54.760525 73.028267 57.465954 77.038841 401.162445 79.054016 358.293213 81.069046 104.466705 82.064781 83.554787 85.050941 158.739395 88.03968 133.762787 88.0746 121.276726 91.05423 1475.330811 93.070015 183.353409 94.063087 89.859489 95.086182 182.480515 98.060341 425.99295 103.053947 336.267822 104.053299 32.888653 105.069061 376.904907 106.085884 540.549255 107.048393 63.954128 108.081886 133.693008 115.054039 488.328857 116.062263 149.911987 117.070183 513.962463 119.07209 158.750992 119.08625 138.654892 122.061188 159.239105 122.096542 77.952446 127.05555 185.107346 128.062225 1235.458984 128.085327 37.069695 129.056854 82.084183 129.069794 1656.302124 131.048569 156.003189 131.085083 132.084351 136.077072 42.243565 141.070236 318.181122 143.073715 38.556061 143.085693 963.299866 145.064438 40.997646 145.101608 112.205116 147.06926 123.17662 152.063782 53.807865 154.077881 74.174255 155.060455 61.413361 155.08609 213.970123 157.100845 308.794312 158.071518 57.535446 159.120377 117.284317 160.075333 48.653126 162.089569 69.55761 166.075058 71.545753 167.086502 124.484734 171.078064 45.317444 172.114334 36.539963 174.091812 297.402557 181.100037 121.527252 184.086533 123.167664 199.112823 52.491688 226.12265 163.437302 242.199387 32.88208 326.24826 821.141479 END IONS BEGIN IONS TITLE=CCMSLIB00016270335 PEPMASS=442.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13316041 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(c2ccccc2)c2c(cc(OCCCc3ccccc3)cc2)C1=[N+](C)[O-] INCHI=InChI=1S/C28H27NO4/c1-3-32-28(30)26-25(21-14-8-5-9-15-21)23-17-16-22(19-24(23)27(26)29(2)31)33-18-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-17,19H,3,10,13,18H2,1-2H3 INCHIAUX=WLPQARRSLMNKTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270335 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270335 SCANS=6518 91.054298 27349.117188 250.086853 2825.938477 278.080872 4825.334961 END IONS BEGIN IONS TITLE=CCMSLIB00016270336 PEPMASS=279.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adibendan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C(=O)Nc2cc3c(cc21)[nH]c(-c1ccncc1)n3 INCHI=InChI=1S/C16H14N4O/c1-16(2)10-7-12-13(8-11(10)20-15(16)21)19-14(18-12)9-3-5-17-6-4-9/h3-8H,1-2H3,(H,18,19)(H,20,21) INCHIAUX=TVLQBBHUNDMTEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270336 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270336 SCANS=6519 41.040707 61.790043 78.032227 70.665092 79.041611 165.927216 104.049202 129.67363 105.044388 313.012665 105.686806 12.500759 131.059662 175.245224 132.044601 365.397156 157.062057 97.553612 159.056152 195.33844 235.097488 3288.365234 249.074615 101.427483 251.129578 406.448486 263.092529 6667.190918 263.109619 74.290268 264.087067 114.923294 264.100311 27683.855469 264.119537 56.755962 279.115784 94.521667 279.124207 16354.942383 279.144287 36.502491 280.116882 233.492218 281.030243 38.07169 END IONS BEGIN IONS TITLE=CCMSLIB00016270337 PEPMASS=463.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEO-29102 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC INCHI=InChI=1S/C20H22Cl2N2O5/c1-4-7-24-18(26)11-29-19-12(5-6-17(27-2)20(19)28-3)16(25)8-13-14(21)9-23-10-15(13)22/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,24,26) INCHIAUX=HOKIHKLKOZWCRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270337 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270337 SCANS=6525 95.034615 55.727291 167.069992 49.355949 189.050797 111.612381 203.031631 799.461609 236.129684 50.285892 246.110703 55.726223 256.054596 33.507515 260.085968 86.581787 272.088287 508.38678 275.11377 60.983696 346.002258 39.112762 347.979858 296.043396 348.989716 39.582184 349.98288 65.502243 361.998291 56.460339 363.003052 637.190674 365.001617 146.119583 463.07901 900.956055 464.086243 54.632816 465.071472 67.973839 END IONS BEGIN IONS TITLE=CCMSLIB00016270339 PEPMASS=390.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Orotirelin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1 INCHI=InChI=1S/C16H19N7O5/c17-13(25)11-2-1-3-23(11)15(27)10(4-8-6-18-7-19-8)20-14(26)9-5-12(24)22-16(28)21-9/h5-7,10-11H,1-4H2,(H2,17,25)(H,18,19)(H,20,26)(H2,21,22,24,28) INCHIAUX=XZOCIZHAHWDUPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270339 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270339 SCANS=6527 68.012001 116.871758 68.052162 37.933918 70.064835 5400.270508 70.072144 65.323563 81.044144 202.889435 82.052513 280.787659 93.044884 158.365005 108.05368 239.314636 110.071022 172.321762 115.086624 1201.091797 120.056015 141.874741 132.058105 110.866646 136.049728 689.097168 149.080902 78.730011 160.05069 214.584641 160.058472 94.010834 177.078552 132.733276 205.071411 2137.04834 231.054382 192.778488 248.077408 1906.63501 276.07428 167.064545 END IONS BEGIN IONS TITLE=CCMSLIB00016270340 PEPMASS=297.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Propizepine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN1C(=O)c2c(nccc2)Nc2ccccc21)N(C)C INCHI=InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19) INCHIAUX=YFLBETLXDPBWTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270340 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270340 SCANS=6528 51.023483 136.581909 56.049568 587.622253 58.066154 88.449532 65.03968 118.205223 66.034744 66.670731 71.073021 1198.968628 72.081619 98.052177 77.037956 458.920288 78.03376 419.174622 79.040916 176.301147 84.079803 168.542114 86.096054 2551.257324 86.103241 159.970993 92.050354 192.829376 93.045433 106.748505 93.055153 76.436157 104.049789 45.185471 114.046783 107.093758 115.055946 105.209923 116.057892 94.449303 117.058342 70.614861 118.060379 70.451286 130.066391 94.734779 131.061737 38.442535 131.072083 84.799042 140.049347 609.270386 143.060455 260.003204 144.055344 71.250336 145.07373 115.447144 146.084579 147.224152 155.060135 286.431854 156.068481 667.937866 156.074921 93.36599 160.063492 72.637138 167.059875 826.350647 167.069641 70.892578 168.067886 3475.327637 169.051041 181.017319 170.060028 104.430847 171.056854 313.320984 172.05928 80.98716 179.053329 69.914169 182.071915 901.651001 182.080063 206.983841 183.054733 228.639664 183.078857 2492.483887 184.063324 604.360657 184.088516 107.34446 185.072708 93.672249 190.633957 29.445402 194.071854 734.569702 195.054367 483.957916 196.063232 14568.973633 196.086929 57.457111 196.097244 28.729246 197.093292 62.843327 198.075439 318.825775 199.092224 48.947601 201.058929 41.940674 206.082428 78.826675 208.087646 72.145752 209.07164 300.95517 209.096344 116.969727 209.102539 82.044754 210.064545 663.256042 210.076965 270.116974 211.0737 18417.636719 211.088226 173.716293 211.930023 19.592991 212.480621 31.701777 222.066147 3936.672607 222.09256 102.538742 223.073807 19614.125 223.087784 93.475395 223.111282 26.042482 224.095322 50.353348 224.117599 293.439117 224.790405 17.968796 225.092377 52.963875 225.101929 262.710541 226.468826 16.087572 231.723282 41.751465 234.077332 168.341339 234.101776 303.133606 235.089127 643.786682 236.082123 982.63208 250.097229 345.991272 251.105331 76.310829 251.9599 27.621275 252.015915 53.572197 252.03595 32.803272 252.051224 23.484507 252.113647 98136.78125 252.132401 2515.335449 252.290207 26.111036 252.370117 17.736061 252.572784 49.839554 252.582626 134.92984 252.864441 26.995378 253.060669 44.990543 253.071808 19.047478 253.149551 49.4235 253.307007 12.578931 253.316071 26.084984 253.385742 44.245964 253.414886 15.145695 253.490067 25.434084 253.517578 19.66271 253.590179 17.598995 253.709625 20.745838 253.920837 24.110401 254.009979 30.907946 254.59845 29.372387 END IONS BEGIN IONS TITLE=CCMSLIB00016270341 PEPMASS=444.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lometrexol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1 INCHI=InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30) INCHIAUX=ZUQBAQVRAURMCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270341 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270341 SCANS=6529 60.056828 93.505432 79.053787 119.298912 84.042892 115.701088 91.053757 530.127686 97.040878 179.842422 103.055611 112.312469 105.069557 511.269012 106.06498 147.864151 107.048103 375.673859 117.069908 135.448425 133.063278 144.967407 139.060913 1614.365845 139.081528 56.163063 143.085129 626.203918 151.064331 110.608688 163.061859 202.619553 165.077438 459.03125 171.080917 137.915787 177.077286 991.392273 269.139679 1481.880005 279.125793 165.828766 296.203857 45.404861 297.13446 11081.274414 298.124603 164.221558 298.392761 35.247284 315.145203 947.28009 398.181396 338.600433 445.192139 110.926643 END IONS BEGIN IONS TITLE=CCMSLIB00016270342 PEPMASS=466.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lometrexol [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1 INCHI=InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30) INCHIAUX=ZUQBAQVRAURMCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270342 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270342 SCANS=6530 337.127838 1010.722961 339.546234 17.72723 466.167511 595.124939 END IONS BEGIN IONS TITLE=CCMSLIB00016270343 PEPMASS=439.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-5334 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C INCHI=InChI=1S/C21H34N4O4S/c1-14-13-30-21(25(14)2)24-23-20(28)18(26)17(15-9-11-29-12-10-15)22-19(27)16-7-5-3-4-6-8-16/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,28) INCHIAUX=BTZCSXIUAFVRTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270343 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270343 SCANS=6531 55.054871 822.96344 69.070641 148.005447 73.011963 89.462311 97.064484 93.125092 97.100868 485.486359 114.092209 104.639473 130.056015 146.285156 144.101685 97.113441 146.075241 603.479431 156.060074 178.148407 172.054123 936.625732 294.17276 114.996902 315.148132 271.645599 END IONS BEGIN IONS TITLE=CCMSLIB00016270344 PEPMASS=307.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vadadustat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CNC(=O)c1c(O)cc(-c2cc(Cl)ccc2)cn1 INCHI=InChI=1S/C14H11ClN2O4/c15-10-3-1-2-8(4-10)9-5-11(18)13(16-6-9)14(21)17-7-12(19)20/h1-6,18H,7H2,(H,17,21)(H,19,20) INCHIAUX=JGRXMPYUTJLTKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270344 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270344 SCANS=6532 52.019363 109.473694 68.013672 183.032181 76.03759 53.327362 110.998383 96.298607 113.03672 121.424919 114.046066 434.916565 115.046616 171.835419 115.054665 3374.645752 115.062462 37.670467 117.034218 92.7584 125.013275 81.409004 138.010254 69.295868 138.993927 93.427689 140.049713 6940.002441 141.081116 74.493813 149.015137 15710.244141 149.029312 102.533966 150.26123 39.14085 151.012558 973.304016 151.038864 42.691525 158.06105 161.487732 168.045654 304.592133 168.05545 641.21051 169.052109 7031.295898 169.062302 201.482117 169.072083 124.323967 175.972321 47.123764 176.02623 7021.380859 176.03978 129.305069 177.009354 425.910492 178.022568 429.301544 204.020935 13389.181641 204.038193 61.91024 205.037842 41.738674 206.017014 889.289062 222.031433 3388.57959 222.040375 147.26889 231.032089 55.43301 232.016083 6931.427734 250.026764 1192.226562 261.042084 862.94928 END IONS BEGIN IONS TITLE=CCMSLIB00016270345 PEPMASS=353.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roxadustat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1 INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23) INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270345 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270345 SCANS=6533 65.038643 376.478668 77.038872 302.351013 89.038757 31.324745 91.054092 185.761124 93.034203 389.68811 102.045952 361.937408 115.055519 60.575001 116.049652 615.458496 128.049377 107.737221 129.05719 858.112183 145.052338 75.220016 152.06012 73.00045 165.070328 100.844353 181.061035 52.206928 194.095764 44.150589 195.079849 686.069946 195.097931 70.94873 222.091156 2849.220459 234.090118 70.183052 250.086609 5022.965332 268.09787 1220.242554 278.081543 3246.828613 279.077087 22.930113 279.100922 126.606346 296.092743 192.20694 END IONS BEGIN IONS TITLE=CCMSLIB00016270346 PEPMASS=384.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3546995 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCc1ccc(-c2noc(CC3CCCN3C(=N)N)n2)cc1 INCHI=InChI=1S/C22H33N5O/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24) INCHIAUX=XYEFLMJWAKFSAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270346 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270346 SCANS=6534 37.007282 471.491211 39.023376 1532.728516 41.038536 3040.920166 41.044189 136.303009 43.017677 205.813934 43.029266 3338.400635 43.054142 410.79071 44.013477 637.229065 44.048923 453.061462 46.029247 834.161194 51.022354 226.178772 53.039028 1473.637451 54.033688 852.567749 55.017807 1236.206787 55.02927 2236.979248 55.054348 3146.708008 56.049465 1599.785645 57.069557 256.296082 59.04731 327.802765 60.055447 7696.381836 60.063435 186.916641 61.03944 1763.279785 65.038719 11252.87793 66.033173 771.849182 67.04158 4144.572754 67.054474 111879.984375 67.064339 3567.132568 67.291985 449.697571 67.297066 377.047089 68.049622 5584.348633 69.008614 304.068756 69.069893 3108.424316 70.05043 164.213165 70.065247 205855.390625 70.075241 10651.203125 70.308121 690.678162 70.313362 662.275085 70.597466 143.512711 71.021606 195.476807 71.061897 212.467102 72.05587 3241.325439 77.038521 9265.15332 78.033974 2582.521973 80.049393 13255.140625 80.055618 131.901154 81.033806 1887.273438 81.044785 4998.439941 81.055908 565.914001 82.029182 489.756775 82.064903 21291.523438 82.075188 258.065552 83.060188 675.807068 84.044655 362.53244 84.080605 6516.168457 86.034775 1228.644287 86.071182 1005.241577 88.050072 246.51741 90.047089 731.719055 91.054123 10016.412109 92.049614 12620.168945 92.059143 516.216187 93.033493 901.69751 94.02845 231.924484 94.065025 62557.84375 95.02417 217.737869 95.048897 30869.072266 95.060425 37326.746094 95.069817 1067.922607 97.076111 404.039764 104.048981 355.190399 104.063171 138.68071 105.047142 123.0 105.069664 1224.343994 106.064911 1359.159058 107.060081 3055.223633 108.044464 500.471863 108.068169 10493.230469 109.039818 284.597351 109.065132 387.429749 109.075928 17292.669922 110.059799 6684.42041 111.091537 1873.671143 112.052406 218.133286 112.075546 59977.480469 112.087372 9130.166992 116.048988 1064.025269 117.044685 910.31311 117.057091 3441.939453 117.069489 121.113876 119.060295 14470.37793 120.044312 4669.467773 124.086914 2376.521484 125.071579 498.540649 126.10247 1252.989502 130.064362 609.620544 131.060455 169.943283 131.084534 213.35498 132.066299 320.049866 133.075272 1145.149658 135.054733 1746.923218 136.086136 277.544067 137.070908 16984.535156 144.054047 149.616257 152.081711 3937.685059 153.113861 637.59436 154.098007 151108.140625 154.457443 312.810516 154.465256 368.09198 169.107101 976.411743 174.078369 297.867218 213.101746 544.923889 216.175323 5612.784668 217.157684 608.673889 223.109924 132.752899 231.185593 31521.650391 231.205322 185.038254 249.204193 125.068321 251.105621 584.848755 256.179352 730.970825 257.163849 1071.230469 273.195404 2840.099365 273.208252 1512.378052 282.221466 518.493347 297.197723 249.353683 297.233124 591.411743 307.216522 183.460251 325.228271 11057.389648 325.248657 142.688446 342.255219 1134.176514 350.22226 5043.71875 367.250549 3035.62793 384.276123 12752.362305 END IONS BEGIN IONS TITLE=CCMSLIB00016270347 PEPMASS=338.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ufenamate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3 INCHIAUX=JDLSRXWHEBFHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270347 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270347 SCANS=6535 167.072189 1141.484741 195.067673 367.9198 244.056671 909.103455 264.062744 18403.005859 265.477386 44.394825 END IONS BEGIN IONS TITLE=CCMSLIB00016270348 PEPMASS=434.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL20041902 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C INCHI=InChI=1S/C21H23N9O2/c1-3-4-10-29-17-18(26-20(29)28-9-5-6-14(23)12-28)27(2)21(32)30(19(17)31)13-16-15(11-22)24-7-8-25-16/h7-8,14H,5-6,9-10,12-13,23H2,1-2H3 INCHIAUX=YNDVTDKMXMMQIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270348 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270348 SCANS=6536 42.034359 173.664154 53.038689 155.371597 55.054543 136.600052 56.049221 718.552734 57.044926 46.181309 67.054428 181.955276 68.035744 55.585896 68.049294 140.834518 69.044769 361.446014 69.057304 94.113914 70.065346 209.39209 77.03804 149.429596 78.032883 39.781193 79.055237 76.992867 80.050179 180.808929 81.044556 95.225533 82.043274 62.418575 82.065895 335.368561 83.062714 98.377434 84.080444 1047.969971 94.065765 379.534363 95.048363 122.006119 95.061058 255.420929 97.039841 93.823166 98.084106 49.296753 105.044266 114.539124 108.042747 44.516338 109.063423 141.092728 109.076942 316.271423 110.058205 163.637604 110.066727 43.784 111.088997 39.162445 118.039917 76.167442 118.052361 57.483681 119.047966 160.965073 119.060936 343.824951 120.055748 201.257019 120.079803 96.986252 121.075912 553.164368 122.034546 55.769222 122.059914 70.232521 124.050125 116.372894 124.074875 174.133377 133.061768 56.508007 134.071228 154.133392 134.096436 103.37484 135.066086 227.311401 135.080368 310.064178 136.047714 98.033302 137.081192 526.369385 138.029251 102.247444 146.07196 198.616898 148.07341 188.537674 148.08107 82.468338 148.089539 138.16362 149.049088 43.380112 149.070572 539.303345 149.09549 229.913452 151.058441 73.639397 153.076691 112.282219 159.076859 55.530102 160.086288 175.320602 163.060776 54.920273 165.077179 340.209869 165.110748 43.931553 173.055984 71.047195 173.108246 46.143265 174.065338 210.78653 175.098724 449.46637 176.082306 156.576294 176.105713 839.678833 177.074783 54.165749 179.055954 255.198441 182.068054 39.947296 187.099304 45.952747 188.118042 89.400497 194.066757 52.24773 201.110748 67.356369 203.092239 255.742294 204.087906 58.931801 204.100327 695.42804 207.076736 57.115917 214.133301 77.981621 217.107208 47.500561 218.075562 48.807133 226.097305 67.936546 229.10733 351.033752 229.121689 54.975552 229.144211 570.410522 232.119766 109.16217 239.084961 48.619453 245.089828 79.783592 246.094955 199.374374 252.088196 134.855515 255.149231 165.211624 256.097107 55.258091 256.125885 39.884632 257.079071 80.650871 257.141266 1530.835205 263.122223 246.112 271.103333 40.592159 272.113892 63.391483 274.168213 84.086426 274.172089 49.436668 282.101624 80.3508 284.106903 57.614635 284.114655 208.519012 297.092529 119.745872 297.098328 172.604889 298.132629 49.876221 299.136475 79.005386 299.142883 40.524319 307.122772 61.1553 309.102264 66.462357 309.11142 313.466888 311.104126 64.993523 312.107208 1473.038574 320.149963 41.477882 321.131622 67.801521 322.141785 267.861725 323.098633 42.440979 325.116211 442.089874 326.122559 856.028259 334.104309 447.169678 335.096375 53.452759 335.138214 41.601097 337.152802 45.793255 338.123901 182.340973 347.109924 79.096321 349.118622 95.710213 351.131104 289.541809 352.138733 855.348572 360.155457 158.669098 363.130493 332.410156 364.139252 7910.664062 364.160339 127.311737 366.155029 180.179611 374.17392 496.46283 375.128723 47.587109 376.133636 70.67807 381.166077 1523.097046 389.147491 92.385124 394.170105 114.41008 401.148804 61.074749 402.156952 567.142456 417.178711 4414.866699 434.205566 1138.589722 435.216827 66.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016270349 PEPMASS=246.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pinacidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C INCHI=InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18) INCHIAUX=IVVNZDGDKPTYHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270349 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270349 SCANS=6538 37.007652 122.590324 38.015385 126.478683 39.024101 270.295013 41.038963 1249.175781 43.028873 177.146606 43.054577 2104.371826 51.022717 539.891785 52.019855 182.809937 55.05476 89.124283 57.070236 535.993469 66.034492 818.661743 68.024269 1741.570679 68.049606 1047.032715 78.012749 21.647959 78.033768 7299.394531 79.041489 9602.154297 79.05114 160.718903 85.100838 849.781494 93.044876 2075.482666 95.040657 127.424866 95.06028 38929.007812 95.072845 303.099396 95.641281 27.797321 95.743347 14.135366 95.849579 31.52021 96.057533 244.022659 96.245163 22.829437 103.030006 135.922821 105.044388 215.638748 111.056473 62.631268 119.047325 125.52813 119.979568 74.915367 120.028305 24.465189 120.055641 49718.480469 120.068474 274.213501 120.735359 14.852398 120.82357 35.908794 120.881371 33.632233 120.94783 50.76614 121.011108 11.459305 121.040764 13.171579 121.051712 482.314301 121.097031 16.025242 121.14772 22.340878 121.502357 20.989525 127.122879 97.392982 145.051132 10887.726562 145.150146 16.108913 145.814148 51.48317 162.077637 1134.793457 END IONS BEGIN IONS TITLE=CCMSLIB00016270350 PEPMASS=461.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-5334 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C INCHI=InChI=1S/C21H34N4O4S/c1-14-13-30-21(25(14)2)24-23-20(28)18(26)17(15-9-11-29-12-10-15)22-19(27)16-7-5-3-4-6-8-16/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,28) INCHIAUX=BTZCSXIUAFVRTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270350 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270350 SCANS=6539 97.064186 26.988117 97.100533 21.273798 114.092072 24.439507 153.044693 64.141243 207.071976 31.290524 288.155731 17.442001 461.208984 39.748627 461.21582 136.435623 461.22168 73.88736 END IONS BEGIN IONS TITLE=CCMSLIB00016270352 PEPMASS=443.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Filanesib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3 INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270352 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270352 SCANS=6541 94.064171 119.847008 118.066856 144.845474 144.080444 336.222656 146.0961 1212.927612 END IONS BEGIN IONS TITLE=CCMSLIB00016270353 PEPMASS=421.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Filanesib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1 INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3 INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270353 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270353 SCANS=6542 41.039749 47.482075 44.050003 131.750397 56.013329 188.814194 56.047928 47.612823 60.044319 209.909698 62.060574 341.298645 68.050072 136.344742 72.997986 137.258347 74.005745 497.714355 77.038734 468.659546 84.042969 69.885452 91.054581 212.853348 92.050346 104.750458 103.054436 609.977539 104.017281 36.911636 104.049469 1925.345581 105.068954 166.877945 108.024368 154.920731 115.054581 159.391418 116.048088 16.731466 116.057449 74.669388 117.057877 74.261848 117.070084 530.28009 120.043526 183.240784 120.052643 56.889191 127.054321 212.640793 128.061905 255.582443 129.069504 834.265869 132.082718 137.785904 140.030884 207.071106 142.067337 159.859665 144.080994 1028.601196 145.942383 33.463837 145.949646 23.381901 145.964218 62.205509 146.010895 50.677006 146.039398 68.250359 146.052994 21.759277 146.059738 185.112061 146.080109 39.42662 146.087387 58.089886 146.096832 77839.570312 146.111145 712.855469 146.118881 13.026743 146.289993 35.308002 146.370316 16.150303 146.448425 51.993725 146.455978 26.551468 146.669281 20.879745 146.874664 27.524832 146.922256 15.399364 146.984207 49.442123 147.003113 23.105646 147.022278 24.955576 147.091858 126.346199 147.116501 14.259849 147.157593 12.553495 147.287582 17.557354 147.360931 11.615247 147.523438 37.501286 147.695648 11.293941 148.228302 25.273794 155.041733 567.193481 156.992218 189.799194 157.000229 52.420662 163.058502 50.968876 185.070114 14.22177 187.086639 1478.055908 211.056747 80.034477 215.003448 23.983515 215.008636 403.919769 275.045593 79.772644 360.095734 299.365204 361.099243 29.147448 END IONS BEGIN IONS TITLE=CCMSLIB00016270355 PEPMASS=380.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fumitremorgin C [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1 INCHI=InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3 INCHIAUX=DBEYVIGIPJSTOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270355 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270355 SCANS=6544 70.065445 207.074554 94.0644 189.67392 117.057167 97.027611 132.044296 83.407013 156.085297 57.723038 160.07605 136.868729 172.078506 29.307564 180.080704 68.660187 183.10466 88.907288 184.064606 139.341202 184.077408 65.092758 197.079086 118.584488 199.087463 274.966217 200.071121 47.670525 210.092422 30.017252 211.09996 123.059486 212.106171 797.144043 213.098068 34.025215 214.121552 203.693878 226.102921 46.896694 226.122314 883.425171 227.082062 102.891754 238.122147 173.92691 255.148407 308.091461 255.161057 36.508213 266.116089 113.716278 296.142059 141.104034 311.154327 18.413773 324.133514 350.382263 324.141632 58.705002 END IONS BEGIN IONS TITLE=CCMSLIB00016270356 PEPMASS=374.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NS-220 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1 INCHI=InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24) INCHIAUX=IMYPSTHZBIWMNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270356 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270356 SCANS=6545 41.038715 581.811584 43.017933 8326.198242 43.023956 226.370651 43.053837 218.633072 45.033501 711.059021 55.018066 583.03656 55.054394 656.967651 57.034672 82.946587 65.038895 371.793304 67.054001 2711.596436 67.065025 43.560455 69.033394 1555.251587 69.070236 465.598389 70.041306 4559.03125 77.038666 1005.153748 79.054787 2308.194336 81.033287 98.789597 81.069809 1885.058105 83.05027 185.036072 83.085693 179.14151 85.065132 341.439087 91.054482 5049.994141 93.069939 3339.667725 95.0494 510.669159 95.086769 550.163025 97.064613 386.775055 105.069916 2453.983398 107.085182 2344.926758 109.064583 319.476074 109.101288 2680.606445 111.080177 557.987305 117.055939 382.720886 117.069366 528.407166 118.06514 40188.28125 118.078331 330.19632 118.809853 27.157454 118.850197 42.579193 119.04924 13977.487305 119.184586 14.087629 123.08091 228.404861 123.117119 241.948441 131.084549 92.473755 133.101028 772.723511 139.109955 134.104507 144.080215 339.671417 150.127777 142.316299 151.111404 1772.608154 154.06308 172.790054 166.124008 72.823814 170.09639 571.81604 172.073593 338.143829 172.111954 269.21225 174.091019 91.649017 184.108383 167.982666 186.091446 23530.554688 186.103897 171.947662 194.094925 106.683235 195.098022 191.071213 200.106812 2849.33667 202.123032 132.632141 210.128387 195.071213 212.106384 888.828491 214.122757 981.747498 224.143158 455.11438 226.122726 546.963989 226.160202 569.903442 228.134979 163.227737 229.145462 82.386131 242.152924 137.474228 250.158401 334.104218 256.168304 2696.108887 268.170776 6671.567871 284.165314 740.392761 286.180695 51290.066406 286.201599 442.107758 287.516968 21.824276 330.204193 500.633881 374.197449 735.536682 END IONS BEGIN IONS TITLE=CCMSLIB00016270357 PEPMASS=466.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH412348 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2c(cnn2CCN2CCN(c3c(F)cc(F)cc3)CC2)c2nc(-c3ccco3)nn12 INCHI=InChI=1S/C22H21F2N9O/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28) INCHIAUX=JZAMQDDHRXHDFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270357 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270357 SCANS=6546 42.033295 91.184959 56.049717 579.39563 68.050034 52.334473 70.064926 492.064606 82.064835 58.834709 84.080696 4940.027344 84.088722 135.966599 109.046509 129.50679 120.023796 81.122437 127.034645 124.878693 139.990768 34.922054 140.030762 2229.106201 141.052002 34.089935 154.04747 44.04805 156.061966 254.155594 160.062668 79.343842 168.061844 2115.279541 181.055847 45.618538 182.076736 49.418617 195.073792 92.023979 196.080856 1242.353271 197.090271 86.897827 223.103775 72.975639 225.119629 5083.533691 225.135727 113.174728 242.085083 55.326714 268.084839 29.718395 268.093048 265.489014 311.138123 314.782104 466.190735 1019.134583 466.217377 24.497036 END IONS BEGIN IONS TITLE=CCMSLIB00016270358 PEPMASS=300.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-Deoxy Saxagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C18H25N3O/c19-9-14-4-13-5-15(13)21(14)17(22)16(20)18-6-10-1-11(7-18)3-12(2-10)8-18/h10-16H,1-8,20H2 INCHIAUX=CNEBXOWFQASQAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270358 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270358 SCANS=6548 61.511578 14.139889 91.054932 137.877136 164.142944 2596.746094 690.067383 10.413989 1015.167786 10.413989 END IONS BEGIN IONS TITLE=CCMSLIB00016270359 PEPMASS=328.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glysobuzole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1 INCHI=InChI=1S/C13H17N3O3S2/c1-9(2)8-12-14-15-13(20-12)16-21(17,18)11-6-4-10(19-3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16) INCHIAUX=LZCBNYVJTNCPDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270359 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270359 SCANS=6549 51.023319 221.371201 51.029335 59.350357 53.038071 61.049549 55.028763 74.266457 58.995399 44.811279 63.021919 119.905403 68.049019 188.289093 69.069862 118.461403 73.99601 23.151789 75.000259 91.978004 77.025551 14.543409 77.038467 8975.526367 77.049171 120.490135 79.054054 764.781494 79.062027 26.01335 81.070488 71.888733 92.025803 4744.893555 92.912628 13.662836 95.048981 783.734253 98.079468 54.394646 101.043915 57.958515 105.044403 194.503342 107.049126 3518.333252 107.741562 17.801491 115.018845 374.75705 123.043854 2929.180908 125.056808 35.152958 125.060097 398.233887 135.055374 883.783386 142.043137 202.598282 157.066437 375.902374 171.011551 2173.092285 171.02243 45.186272 220.022385 314.308167 328.074921 401.736603 END IONS BEGIN IONS TITLE=CCMSLIB00016270360 PEPMASS=490.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162706 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C)c1 INCHI=InChI=1S/C25H29N3O4S/c1-3-8-22-13-14-23(27-33(31,32)18-20-10-5-4-6-11-20)25(30)28(22)17-24(29)26-16-21-12-7-9-19(2)15-21/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29) INCHIAUX=NSXDCWZYPQQUPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270360 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270360 SCANS=6550 21.047146 11.0 42.40934 97.0 59.048489 94.0 65.040642 114.0 91.054314 88.0 143.071854 126.0 145.036087 69.0 148.062943 89.0 155.441635 147.0 170.055786 165.0 171.039062 77.0 172.084122 143.0 172.964996 42.0 173.068436 3036.0 174.107071 58.0 175.072067 74.0 175.271622 23.0 175.400574 48.0 179.880173 11.0 184.077286 75.0 185.080566 538.0 186.098633 72.0 186.47377 12.0 187.084579 13605.0 187.696121 21.0 187.745605 54.0 188.080032 154.863846 188.230133 24.0 188.281845 49.0 188.439209 65.0 188.484482 22.0 188.5233 45.0 188.726059 57.0 188.797272 24.0 190.625229 21.0 199.08519 109.0 200.06813 117.0 200.074783 217.0 212.068085 78.0 214.071793 135.0 216.094162 98.0 229.864044 21.0 230.092697 294.0 232.821457 11.0 262.136719 27.0 262.144348 68.0 264.123962 834.0 266.477448 29.0 266.497955 23.0 277.151154 103.54982 277.158112 329.853607 304.142212 308.0 306.119415 512.0 317.142975 91.0 320.138977 149.0 334.758789 68.0 334.922607 28.0 335.092224 86.0 335.149231 367.0 335.160645 6318.762695 335.178467 89.0 335.198608 53.0 336.177002 271.0 336.200012 25.0 336.649414 24.0 336.94632 40.0 336.978027 27.0 383.160522 68.0 383.209717 58.0 400.293732 68.0 426.219666 286.529419 487.320526 50.0 488.267487 104.0 489.305725 51.0 489.341309 1496.769531 489.375916 139.0 490.101654 88.0 490.18045 201.463242 514.554016 11.0 572.474426 12.0 1236.817871 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270361 PEPMASS=468.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162706 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C)c1 INCHI=InChI=1S/C25H29N3O4S/c1-3-8-22-13-14-23(27-33(31,32)18-20-10-5-4-6-11-20)25(30)28(22)17-24(29)26-16-21-12-7-9-19(2)15-21/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29) INCHIAUX=NSXDCWZYPQQUPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270361 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270361 SCANS=6551 39.022949 94.181694 54.033901 1023.365051 65.039124 1622.476807 67.054443 119.504738 77.039284 1070.934204 79.054665 1436.203491 79.065361 28.663511 81.044678 524.562683 81.057587 462.420044 81.070778 402.418854 82.052422 345.553223 91.028671 75.324364 91.045319 114.168243 91.054504 172642.234375 91.06604 5793.168457 91.135979 26.493938 91.142036 31.701212 91.323891 42.728119 91.331261 484.327179 91.336807 504.65155 91.427094 32.611027 91.450401 37.623154 91.679565 96.453583 91.777786 30.935392 91.797295 51.687759 91.81234 14.11709 91.82563 43.207275 91.845062 20.259758 91.987778 109.205948 92.034088 156.428009 92.065247 174.653824 92.070694 35.021812 93.070023 761.926086 94.06366 270.94751 95.049271 134.051147 95.061165 974.02124 103.054131 447.760498 104.047318 113.193825 105.045517 155.596252 105.055817 118.571999 105.069855 26575.705078 105.077034 158.424896 105.082848 222.024246 106.064598 694.638123 106.142036 15.220728 107.060425 405.244965 108.067833 922.372498 108.094276 35.091515 109.053444 306.709351 117.070824 395.979919 118.065056 1316.612671 120.081116 831.531799 121.064011 1761.31958 121.076805 224.710678 121.089119 192.348618 123.055092 8802.375977 123.092255 2300.053223 132.081512 461.017609 133.085159 168.555893 134.047104 149.973099 135.057144 791.69873 135.092163 2073.594238 136.062958 19731.074219 137.083572 4257.165527 137.108444 289.196564 138.078934 756.111389 149.07106 3431.044434 151.086716 3719.255615 152.094238 7972.797363 153.047546 82.012123 160.072861 119.08886 163.049835 1270.390015 163.086685 6626.677734 164.110825 176.791397 165.072495 400.018951 165.102188 11786.1875 166.110092 603.536682 166.117203 238.410568 177.065796 1205.855957 180.092819 595.228882 181.100311 115.714668 183.092529 211.386322 191.081757 329.90387 192.088989 6130.162109 195.087708 133.115768 195.118073 690.989197 196.097672 334.931396 196.118164 96.028236 198.12709 248.281357 199.05368 442.480225 212.097214 93.234177 213.102371 1277.9729 225.138275 840.36499 227.119797 261.582794 227.151321 295.33252 239.04689 359.820953 241.134262 1538.845703 242.141159 4034.598389 253.136734 134.637939 255.149017 9634.061523 269.161133 226.631516 270.122833 100.323036 283.14386 6956.597168 285.143677 77.873955 289.10257 263.193787 313.178436 663.123901 314.182739 348.810333 347.092346 133.94342 347.106873 5371.766113 349.100006 269.321716 END IONS BEGIN IONS TITLE=CCMSLIB00016270362 PEPMASS=518.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pyronaridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270362 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270362 SCANS=6552 70.065041 893.451477 72.080666 138.597778 84.080933 174.504303 203.121704 78.703163 298.100708 74.670723 313.121796 249.992905 326.095337 310.778534 333.069336 353.62146 334.053558 52.662392 340.110748 439.458557 341.115448 3364.344971 342.980103 14.12728 347.082489 32.816578 348.08432 49.472893 348.091766 630.036987 349.074554 34.926395 350.0867 257.710419 360.091034 85.057678 361.06131 625.057312 363.055298 219.948273 376.038879 151.266739 376.084351 17964.917969 376.105103 167.324661 376.814606 22.107134 378.10025 4923.327637 378.292206 18.811218 378.319244 19.570383 378.521362 18.248117 378.55603 60.439625 378.775024 16.950649 380.093658 180.076691 447.158447 6271.399902 447.196198 50.755348 449.685394 13.0419 END IONS BEGIN IONS TITLE=CCMSLIB00016270364 PEPMASS=265.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=711085-63-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CN2CCC1CC2)c1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18) INCHIAUX=WECKJONDRAUFDD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270364 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270364 SCANS=6554 38.015079 110.199127 39.022755 555.37561 41.026039 279.206451 41.038528 1158.052612 42.033699 2257.049805 51.023136 588.478333 53.038479 2423.522217 54.034103 2453.169189 55.054184 10228.810547 55.062698 99.004349 56.049343 4520.374512 65.03849 1276.469727 67.041351 1688.574341 67.053947 1483.687744 68.049393 6805.520996 68.058929 115.186073 68.368561 10.742733 68.875298 21.140991 69.07016 200.83725 70.064598 389.699219 75.021965 978.828735 77.037872 3311.884033 79.053917 8122.92627 80.048927 3157.136963 80.474922 21.140991 81.069572 14765.172852 81.080818 163.64682 82.064804 20118.865234 82.073906 725.799561 82.792503 24.800871 83.085732 192.443344 84.080444 308.338715 86.999367 98.68895 91.054085 1707.645752 93.032936 256.468048 93.057045 420.972504 93.069321 2763.078125 94.064766 2489.380127 95.04998 200.35614 95.072525 4960.726074 98.096184 137.622101 108.080627 2600.686768 110.095993 32311.298828 110.104416 214.899734 110.999207 12775.764648 111.083771 68.465103 112.969299 11.286336 112.996674 492.209381 113.018494 107.393906 125.014328 434.271881 126.090912 171.99704 128.106583 2271.525391 129.01004 1587.228027 138.010223 1872.751099 138.898666 55.249958 138.966095 59.563969 138.994125 38046.746094 139.005875 5861.125488 139.650116 26.859009 140.016754 65.232552 140.025665 144.011658 140.269821 13.087207 140.991241 2216.300049 156.020813 945.183716 204.057861 151.588684 218.073425 217.0 220.088516 995.828735 222.066315 488.22699 224.065552 107.617752 236.083969 279.098877 237.087036 166.273285 247.098297 178.613403 248.083969 910.485657 263.09491 254.601746 265.110687 59028.09375 265.130127 511.979797 266.506439 23.36919 266.603882 45.290688 END IONS BEGIN IONS TITLE=CCMSLIB00016270365 PEPMASS=339.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL9192675 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2 INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3 INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270365 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270365 SCANS=6555 38.015327 106.624222 42.034172 140.710358 43.054676 677.145996 43.059807 109.087402 58.064949 397.435669 60.080746 1564.414307 65.038605 228.78653 67.053467 80.318359 91.053596 827.490601 91.062531 146.608002 100.111908 599.596802 102.046471 85.277153 102.094322 18.67041 102.127419 11051.342773 102.138985 74.942574 102.531372 61.335838 103.053917 141.647949 105.069969 2575.841309 114.127838 306.20224 115.05426 3813.056885 117.069618 1152.838013 127.05397 4149.791504 128.043411 117.184769 128.061813 32679.779297 128.283997 19.092382 128.888977 10.843946 130.078171 2530.354492 141.070633 1436.652466 143.085587 68158.929688 143.100037 806.139771 143.433868 51.421974 143.441391 20.0 143.643036 38.433205 143.797424 18.37578 143.829651 64.428223 143.930084 16.797754 144.261902 35.098633 144.547394 12.890137 144.723358 22.815233 145.06456 517.933777 145.101166 14954.462891 145.198288 10.843946 145.549927 40.479397 155.058853 476.87793 174.127182 1359.727783 203.16655 309.666687 216.172745 96.872658 244.202606 237.848923 244.22612 42.804001 260.202576 104.866409 339.197205 93.890137 339.208893 8465.863281 340.198151 155.920883 341.391663 17.173534 END IONS BEGIN IONS TITLE=CCMSLIB00016270366 PEPMASS=418.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vesnarinone [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1 INCHI=InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) INCHIAUX=ZVNYJIZDIRKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270366 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270366 SCANS=6556 111.081688 26.890333 305.071014 29.97777 418.162598 21.500568 418.170258 63.774193 END IONS BEGIN IONS TITLE=CCMSLIB00016270367 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=YM-934 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CN(c2cccc[n+]2[O-])c2c(ccc([N+](=O)[O-])c2)O1 INCHI=InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3 INCHIAUX=GOTJEXSHEQBBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270367 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270367 SCANS=6557 51.022163 73.465256 52.017941 53.756992 52.030815 146.23645 55.053482 61.573135 67.041023 91.45266 68.049118 113.697289 77.038986 58.815975 78.033478 1075.96582 79.041153 1300.9021 79.052666 47.914646 80.048187 272.681366 92.047585 42.170292 93.056282 81.227333 94.051773 122.832596 96.043709 51.36636 105.043648 124.814178 106.063927 189.19606 107.060608 73.720741 117.058517 202.283112 118.052589 64.865166 118.065697 37.805149 119.05864 54.577888 120.045906 93.761703 120.080086 51.956352 121.038475 98.620918 128.060257 55.113308 130.052673 39.31768 130.067001 99.249123 131.059692 320.845337 131.073013 71.716003 132.080994 282.361786 133.076233 1172.399414 133.087753 80.69162 134.076172 112.190926 143.059464 82.029991 143.07106 48.545807 144.056107 101.340683 145.052338 33.568813 145.07547 35.816914 146.059219 35.251793 147.089081 39.677349 155.061142 161.266342 156.068436 36.691158 157.075027 132.616257 160.076904 63.466133 168.067322 179.110657 168.080994 77.253014 169.050827 90.715134 169.058289 27.075197 169.076904 248.510452 170.079834 49.904648 170.08403 50.143215 171.053253 28.557215 171.089142 27.543013 174.056122 34.009083 181.075897 124.979332 182.083771 101.001259 183.049789 66.836174 183.055054 134.700104 183.092636 126.474472 184.062195 281.441833 184.09729 30.25304 195.091843 254.956528 196.064331 100.068604 197.069 176.92157 198.07785 90.135056 200.056564 50.728134 207.076553 71.500648 207.091476 246.008606 208.060226 54.283863 211.085571 37.778809 212.092972 283.535004 213.052979 177.868652 214.062042 175.158493 215.047348 47.367676 215.068466 50.673649 222.114624 50.760036 222.122009 40.870163 223.0849 569.960876 224.08403 179.629349 224.094513 7571.277344 224.107162 29.1695 224.114059 26.640165 225.111374 41.654461 227.119904 34.420395 231.061279 28.84186 232.072861 70.239029 238.107773 219.687607 239.081177 53.756992 240.088791 463.015411 242.058167 146.01886 243.061691 71.912209 244.071045 322.233948 268.10849 659.000427 268.118622 47.155178 269.99231 55.384674 270.065765 45.175072 270.087677 54638.359375 270.108215 605.160583 270.565826 42.042423 271.045319 30.525024 271.073792 107.158493 271.123383 31.317495 284.104065 342.245514 284.13739 49.466343 285.111115 1419.3302 302.103455 32.286118 302.110718 147.967224 302.117096 163.720428 303.116089 38.379936 END IONS BEGIN IONS TITLE=CCMSLIB00016270368 PEPMASS=492.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABBV-744 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1 INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270368 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270368 SCANS=6558 59.04911 10487.523438 94.029037 231.523392 172.077271 69.798546 186.074112 185.976868 234.07843 171.69519 253.102066 188.45163 262.106537 413.802887 278.109528 58.516121 316.150391 2025.609253 321.105347 280.821716 330.092682 98.206062 333.141357 306.895996 360.133179 272.286652 361.135284 2954.534912 372.122314 125.560242 382.162872 187.953934 386.141907 564.785645 401.166565 3519.687744 403.182068 3800.153076 419.17514 1896.075073 421.191589 1724.547363 429.161163 58493.703125 429.185089 405.009949 431.776886 61.981575 431.861511 47.919029 446.196014 93.923637 447.085815 14.807757 447.171967 38086.1875 447.197632 128.503067 448.308777 10.143516 466.187012 277.572113 474.219757 7506.024414 END IONS BEGIN IONS TITLE=CCMSLIB00016270369 PEPMASS=514.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABBV-744 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1 INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270369 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270369 SCANS=6559 52.273628 11.0 74.820229 11.0 127.542999 11.0 153.895782 11.0 195.258057 23.0 294.324463 11.0 389.759857 11.0 462.161591 20.0 469.146667 105.0 487.12442 11.0 518.650085 11.0 610.868774 20.0 611.847412 11.0 784.344055 11.0 859.760132 11.0 957.866638 11.0 1038.696777 11.0 1100.180664 11.0 1206.138306 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270370 PEPMASS=362.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pca 4248 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3 INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270370 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270370 SCANS=6560 39.02253 155.312988 53.038357 51.724236 58.994869 4370.530762 59.002338 143.840805 60.991081 49.063976 65.038696 1499.253174 66.054329 21.015741 67.017807 565.422241 68.978981 40.716125 77.037903 1183.839478 77.043823 118.55558 79.054016 554.782166 81.069191 86.224358 85.06765 34.58218 91.053917 2326.703857 93.06778 157.286957 95.08532 42.668941 97.010986 208.212448 99.044746 196.139847 103.054207 5369.961914 104.056709 17.988131 104.068047 43.386345 104.073112 32.777302 107.048759 136.765259 107.070435 306.986023 108.002892 128.725403 108.080154 196.765045 108.968735 110.896805 108.97789 47.705624 108.996857 98.408638 109.010574 87627.492188 109.023216 1724.937012 109.313194 74.883224 109.319191 55.319496 109.506287 11.395813 109.558853 11.865925 109.615868 15.016822 109.755394 35.781071 109.799225 15.917871 109.897385 31.644888 109.916504 53.67173 109.94664 19.398172 110.059929 226.398438 110.106445 39.812344 110.187363 33.042591 111.005951 922.188232 111.080605 92.595329 120.080322 893.355347 121.064919 30.685989 122.095406 285.090393 135.026077 19065.0625 135.03508 12.222068 135.040802 64.257538 135.137054 18.809252 136.001358 61.53828 136.072479 25.769857 136.112823 157.011261 136.957977 22.920137 137.023529 302.580933 137.041718 30925.445312 137.055527 77.583748 137.382065 14.208037 137.957047 22.080223 138.008682 19.130873 138.068115 46.849667 138.361099 27.760193 138.553009 17.296362 139.03717 440.900482 147.067261 104.630035 148.074783 871.777649 150.056931 154.708801 150.090179 283.85495 164.108582 65.177811 165.072739 131.629211 165.078278 497.870789 176.069565 139.688812 176.106567 72.940872 177.396042 16.824659 179.092377 96.798866 208.09668 3263.343262 208.130905 85.432755 209.095398 63.949677 226.102219 46.999714 363.250183 62.325211 END IONS BEGIN IONS TITLE=CCMSLIB00016270371 PEPMASS=327.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Peficitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2 INCHI=InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22) INCHIAUX=DREIJXJRTLTGJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270371 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270371 SCANS=6561 43.018684 256.63446 67.054329 1866.819092 69.034271 54.349648 72.907097 87.317223 81.070045 3903.893555 91.054276 6321.282715 92.328499 19.449883 95.049156 2787.652832 105.070023 2066.912842 107.103966 138.862045 110.109962 81.303658 123.114731 79.254715 130.203857 10.14092 159.070053 328.013611 160.050476 9242.611328 177.077087 5167.76123 194.629517 11.409198 310.15451 3025.274902 327.160492 228.347305 327.18219 46630.363281 1051.49707 10.14092 1101.83313 10.14092 1119.209595 10.85908 1205.293945 10.14092 END IONS BEGIN IONS TITLE=CCMSLIB00016270372 PEPMASS=428.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FR 167653 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1)c1ccccc1 INCHI=InChI=1S/C24H18FN5O2/c25-19-8-6-17(7-9-19)21-20(16-10-12-26-13-11-16)23-28-30(15-14-29(23)27-21)24(32)22(31)18-4-2-1-3-5-18/h1-13,28H,14-15H2 INCHIAUX=LDBDQDCZGRCZED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270372 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270372 SCANS=6562 77.038307 776.196472 95.029297 112.074348 95.048981 58.939026 105.033775 1361.788208 105.056122 61.171658 117.043175 76.824036 118.065041 21.788109 119.060242 644.619141 122.039856 252.447449 131.061066 695.710083 132.051697 17.529099 137.051193 1361.752563 144.052246 36.143757 146.070801 144.080353 149.050644 42.370193 223.067871 60.993675 238.078781 213.035095 238.101807 35.236275 240.091492 80.480888 240.099167 25.976969 253.087723 366.235962 254.089966 52.527931 254.096603 767.155029 267.104736 3312.279785 268.102631 86.572868 279.10434 93.694611 281.118042 28.460369 290.111969 12.933995 294.117523 145.949051 295.121948 673.352783 322.111053 94.973854 358.988403 17.646111 359.138885 17.620604 428.151245 696.87323 428.175201 23.046139 END IONS BEGIN IONS TITLE=CCMSLIB00016270373 PEPMASS=433.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Buclizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3 INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270373 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270373 SCANS=6563 105.070084 597.013123 107.08519 203.417953 117.070015 466.072357 119.086166 797.016541 122.956764 97.667557 128.063217 94.809464 131.086716 96.159004 132.093842 1215.787231 147.116791 5192.022461 165.069702 50195.320312 165.084732 433.039398 165.275864 33.840996 165.62941 68.048637 165.860718 101.918495 165.884186 35.810795 165.961014 45.095936 165.967133 107.047302 166.059158 144.606339 166.066681 63.935596 166.077988 136790.03125 166.093704 2286.164795 166.18692 29.445482 166.199905 34.111702 166.256989 45.683323 166.285339 34.91983 166.420685 34.459915 166.45253 142.495453 166.460678 168.822006 166.581161 22.650455 166.668762 44.904064 166.693481 16.746391 166.824127 33.856762 166.837906 11.603153 166.873611 11.206306 167.015671 67.253609 167.068375 39.763493 167.148849 16.952698 167.205719 29.697756 167.219513 48.031536 167.405991 36.063068 167.583252 25.222075 167.780533 16.746391 167.825287 26.921164 169.011139 24.80946 183.079483 1492.721436 193.07605 2011.793823 199.031128 743.133911 200.852203 35.333778 201.008942 26.777925 201.025757 240.74556 201.046616 140600.796875 201.064072 4197.117676 201.317688 21.984232 201.458725 222.310013 201.467209 302.878967 201.961349 13.015767 201.970245 62.712856 202.111801 11.809461 202.152481 67.651787 202.263672 24.269375 202.296249 52.363979 202.311691 52.565033 203.001877 21.984232 203.054077 268.242981 231.185806 927.033752 END IONS BEGIN IONS TITLE=CCMSLIB00016270374 PEPMASS=318.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3350937 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(F)(C3)C1)C2 INCHI=InChI=1S/C18H24FN3O/c19-18-6-10-1-11(7-18)5-17(4-10,9-18)15(21)16(23)22-13(8-20)2-12-3-14(12)22/h10-15H,1-7,9,21H2 INCHIAUX=HVFWWHXMGYZKKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270374 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270374 SCANS=6564 32.998249 37.003036 55.054256 72.510033 79.0541 161.912155 81.069542 74.965248 85.04425 86.881363 91.053719 293.012909 97.046257 112.601425 99.026375 52.789761 105.070641 541.191162 109.045959 130.456009 111.061043 188.442657 112.05619 56.048595 123.061127 138.029861 135.117355 143.693268 139.092728 82.216782 145.10054 201.828262 162.126907 53.893948 165.10466 99.967445 178.847031 50.736267 182.088623 45.007599 182.133942 19831.564453 182.144318 159.239273 183.156219 42.224068 183.68222 23.37212 318.197296 146.080231 499.418884 12.047846 END IONS BEGIN IONS TITLE=CCMSLIB00016270375 PEPMASS=488.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL12017979 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1 INCHI=InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3 INCHIAUX=KEXJLZMJVOTFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270375 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270375 SCANS=6565 44.013264 203.387253 44.052151 33.428802 70.06459 123.62616 72.044342 1536.3573 72.054153 88.16024 72.080704 91.565819 91.055145 511.90033 100.07515 1214.907837 103.054756 47.626564 115.056976 43.861164 117.069588 86.08197 124.075073 47.003746 129.069321 207.169296 141.070816 82.351212 146.058868 115.910416 150.091324 58.847054 152.062668 155.33786 165.069397 790.939758 166.077911 1816.307007 166.092194 30.193769 167.076843 25.113449 167.085464 4849.016602 167.093613 69.169212 167.101227 114.17791 176.103073 49.599541 178.079651 205.083344 180.090073 48.37215 193.064758 1226.715088 193.100922 32.247749 194.073257 1367.073242 195.118103 171.582657 206.122498 19.038849 221.096405 133.22493 237.115005 325.638672 238.161911 83.530975 251.133652 82.178436 265.145386 48.324669 266.154175 13833.089844 266.174438 104.357742 268.152191 30.373795 268.166809 55.309208 END IONS BEGIN IONS TITLE=CCMSLIB00016270376 PEPMASS=384.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pca 4248 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3 INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270376 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270376 SCANS=6566 58.995312 75.966347 109.010666 530.718018 137.040695 554.417664 202.084702 66.869926 232.059021 91.93766 END IONS BEGIN IONS TITLE=CCMSLIB00016270377 PEPMASS=422.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=121659-03-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)CC(O)CC(O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2nc1C1CC1 INCHI=InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31) INCHIAUX=VGYFMXBACGZSIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270377 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270377 SCANS=6569 39.023571 264.312683 41.03886 235.207916 42.010677 100.891495 43.018154 1056.986938 43.025421 28.360077 43.054493 62.989517 45.033833 973.572388 59.049053 75.991508 67.054604 67.975327 69.033699 2697.22168 69.040932 96.592392 71.012787 1964.467407 71.018715 48.761929 73.028671 1504.422241 87.044106 128.953339 89.023384 357.922028 97.028412 3603.723389 97.03849 37.529819 109.045197 158.631989 115.038353 174.064362 123.023415 90.545731 128.048584 41.315655 180.079269 279.748169 194.096954 595.313416 234.072342 133.687393 248.088226 140.21579 250.105118 32.806885 260.086456 557.167725 261.094818 2387.689209 262.110382 78.801315 263.116943 127.704926 272.088898 43.100094 274.090881 39.464958 274.102753 2344.360596 274.123016 27.273226 275.096313 99.210022 276.131592 53.265617 276.147247 14.823422 278.097076 160.01799 286.103149 113.800499 288.118439 848.03241 288.133881 70.324997 290.098785 188.446716 290.133667 11985.924805 290.151001 116.858292 290.175446 40.095779 291.128906 70.891724 291.162567 74.585793 291.47641 12.952649 298.102325 110.309258 299.108459 125.775452 300.11795 507.063599 302.132568 535.886597 302.136108 25.07025 304.112823 1039.183228 314.133026 94.419441 316.104309 47.338837 316.141296 35.591183 316.150604 888.130554 317.144653 73.66568 318.115082 121.718658 318.128387 7767.736328 319.136597 42.517242 320.152893 58.156609 326.12793 39.636501 326.134308 384.306366 327.143158 33.251366 332.144928 78.1717 334.16037 923.408386 335.170349 16.405407 340.15387 71.799232 341.142334 32.142128 341.158905 85.134048 344.131989 52.320374 344.143646 297.41925 358.158813 83.082138 360.175629 391.469391 362.154816 5619.973633 362.171417 90.469109 363.677124 21.332092 386.155365 373.406494 404.163849 163.162247 404.170807 102.633896 422.060455 39.327168 422.175934 16660.146484 422.206024 37.366539 422.215912 16.198463 423.143036 25.790194 423.874817 26.215864 424.16626 62.375542 424.208191 60.985935 END IONS BEGIN IONS TITLE=CCMSLIB00016270378 PEPMASS=396.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=vesnarinone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(C(=O)N2CCN(c3cc4c(cc3)NC(=O)CC4)CC2)cc1 INCHI=InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26) INCHIAUX=ZVNYJIZDIRKMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270378 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270378 SCANS=6570 51.023174 219.850159 53.038727 659.503479 55.01823 102.926117 55.054367 112.820061 56.050274 122.072678 64.919479 21.50843 65.038452 244.548691 66.0466 1521.338135 66.052391 54.263165 69.03392 420.788177 69.043709 66.440323 77.038597 7633.729492 77.047592 40.454681 79.04818 90.684616 79.054298 4796.04248 79.064163 42.524204 81.032204 76.892654 81.069611 815.031738 81.075958 52.726963 91.053535 292.684326 92.025566 642.929016 94.041237 4354.759766 94.051994 55.626526 95.048508 229.833664 105.033981 509.854553 105.04512 300.916199 107.01223 646.422852 107.048965 415.917694 109.064888 2872.949951 109.068405 57.93993 111.043015 67.781799 121.028328 679.87146 122.036194 4266.900879 122.049095 72.614601 122.868294 10.250014 135.042175 149.497314 135.046982 101.931213 137.060074 7060.567871 137.077667 125.488144 155.069824 593.263916 165.038849 102.195412 165.054718 37203.199219 165.07045 285.579468 165.084457 27.032278 165.146942 12.103235 165.658737 22.118439 165.957169 19.3146 166.194992 14.619856 166.227142 17.955011 175.085907 33.199852 END IONS BEGIN IONS TITLE=CCMSLIB00016270379 PEPMASS=557.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH-C & AOP-RANTES [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCON=C(c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1 INCHI=InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3 INCHIAUX=ZGDKVKUWTCGYOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270379 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270379 SCANS=6571 42.034519 89.843185 44.049759 97.772537 55.05529 85.687378 56.049805 168.180756 67.053459 70.247925 68.049042 47.842693 69.058693 20.259762 69.07048 38.526558 70.065407 105.649734 78.045319 47.285145 79.053345 39.81522 80.049278 891.922363 80.062096 44.979179 81.034431 97.706779 81.057755 89.877388 81.069504 228.191986 82.065422 212.227814 84.080627 1595.146851 92.049309 112.435555 94.065445 716.944641 95.048866 101.615341 95.062057 57.078465 95.072189 145.189255 96.081245 705.856506 98.096581 993.331665 104.049164 42.545834 104.061775 97.467697 105.057556 188.176483 106.064934 611.109253 110.060326 22.777336 120.044876 75.939812 121.088036 74.08358 122.054108 37.347092 122.060051 369.093536 122.069725 27.179731 124.076485 48.212849 128.061874 86.88784 130.065002 118.208275 130.077698 20.55658 132.079895 43.709572 133.052002 5512.762695 133.064865 33.325397 133.076843 62.97134 134.071777 52.202473 135.057404 60.02182 135.069489 28.633648 136.076614 46.056988 138.127518 144.713211 142.0737 30.484566 142.079803 43.747982 143.072845 348.723694 145.088898 1347.490479 150.054871 6864.567383 150.067123 33.346535 150.083221 22.535311 151.084763 61.08102 152.070343 613.665771 154.078079 41.009842 155.072128 258.69455 157.083221 80.83802 157.088699 760.380188 161.07048 339.948853 163.086533 20.35214 167.082062 60.650562 168.080322 446.203674 168.965622 150.957123 169.05246 42.552635 169.08812 582.297668 170.09906 47.358364 170.962433 37.150616 171.104004 107.813919 174.080566 33.803795 175.085922 82.33075 179.081268 261.530151 179.085648 22.000053 179.09111 46.103859 182.980225 26.718138 186.11441 43.01778 210.989746 58.481667 211.00293 18.765886 215.118088 1146.417969 217.134674 22.414946 221.991043 757.491272 223.980698 33.504498 223.990616 551.562317 224.007858 775.402466 226.004669 442.274231 230.141098 487.076904 231.149521 725.230774 232.145889 42.77179 233.991913 68.355858 236.007477 1915.108398 237.014465 106.677185 238.005554 1157.639771 238.013748 20.51746 247.14415 10831.645508 247.152344 105.763138 247.171707 27.217175 248.000824 31.064598 248.007034 253.322586 248.15834 76.158379 248.171463 29.670055 249.142319 40.694653 250.005096 339.888489 250.021881 747.734558 251.015625 87.501945 251.028183 32.596638 252.002304 74.402901 252.020203 627.239014 253.016953 145.38681 263.021362 22.40094 264.024567 40.454388 265.033325 527.188171 266.024994 99.409683 266.03421 91.48996 266.040863 557.411072 267.033997 36.280502 268.038513 303.689789 274.193756 51.428921 277.033081 97.549484 279.033539 19.275038 280.032562 420.863434 282.031097 246.035538 282.050995 20.517338 309.051727 52.376225 311.075195 2986.199707 312.063629 31.682903 313.063202 49.777687 313.073334 2176.17749 313.090393 23.342285 314.218323 18.118948 319.080566 163.922821 323.074799 801.897949 325.064941 89.051208 325.072388 469.075928 406.140625 19.841938 495.174133 168.772644 497.16394 66.268883 497.169495 62.340885 497.178101 87.932404 557.206543 87.088737 557.224365 100.251701 558.216492 103.775848 559.208862 96.386589 END IONS BEGIN IONS TITLE=CCMSLIB00016270380 PEPMASS=302.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SAFINGOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCCC(O)C(N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3 INCHIAUX=OTKJDMGTUTTYMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270380 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270380 SCANS=6573 42.034233 182.599564 43.054016 271.738464 44.049919 248.193848 45.033928 139.750885 70.06707 337.453033 88.075623 592.481262 102.090584 192.12294 106.086205 189.944901 284.296173 367.446075 302.307587 1352.82959 END IONS BEGIN IONS TITLE=CCMSLIB00016270381 PEPMASS=400.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Teglicar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C INCHI=InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28) INCHIAUX=BMZYTDRMCBZVNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270381 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270381 SCANS=6574 39.022644 141.763138 39.025314 23.174532 41.038891 411.171356 42.034126 585.357361 43.018112 151.886642 43.029823 24.495626 43.05476 904.419434 43.060863 58.84885 44.01405 232.636368 44.050434 32.626923 54.034218 30.259548 55.055515 106.110664 56.04977 635.05658 56.05405 16.373501 57.034286 507.542175 57.044945 607.943237 57.07011 2439.013428 57.076977 30.734835 60.044502 3504.715576 60.081059 765.142029 60.519962 40.199623 61.039974 1911.587158 61.072475 16.235668 69.071396 39.745361 71.085922 1103.146851 74.725121 28.458023 82.028557 104.185532 83.085014 141.216888 84.044365 6334.230469 84.055824 90.306961 84.081039 90.344902 84.945274 36.50032 85.028229 10231.264648 85.039574 2938.89502 85.101357 630.121521 85.845123 17.001589 102.054527 994.507263 102.091652 14.770357 102.758469 20.074097 103.086761 71.993881 127.048798 19.135355 143.116806 96.309853 145.06041 107.481216 187.10817 67.561958 212.234299 49.505062 214.252579 462.89093 257.25882 12159.891602 258.200348 33.515606 258.249939 51.052818 258.493927 13.582062 281.257629 2744.624512 281.283691 62.231197 282.846741 15.192973 339.265381 18.752197 341.264099 79.090378 341.27948 12685.508789 341.297882 29.899059 341.305725 12.788481 342.302246 68.212677 342.637024 10.039145 END IONS BEGIN IONS TITLE=CCMSLIB00016270382 PEPMASS=592.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emricasan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36) INCHIAUX=SCVHJVCATBPIHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270382 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270382 SCANS=6575 44.050232 54.735809 95.033981 35.652176 112.040108 31.942846 125.095474 23.406 181.057968 99.389816 198.089798 43.254875 205.05954 38.396599 269.126648 649.698853 269.142731 15.77703 297.118927 136.809692 340.161346 151.766693 364.156494 47.78981 382.174194 718.652039 384.141663 28.27853 384.156525 240.675674 426.167297 48.026791 426.206207 16.597368 592.144592 29.737558 592.152649 51.026035 592.168945 644.670837 593.327576 13.09474 END IONS BEGIN IONS TITLE=CCMSLIB00016270383 PEPMASS=570.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Emricasan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36) INCHIAUX=SCVHJVCATBPIHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270383 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270383 SCANS=6576 42.03442 345.802917 43.018467 64.285713 44.049984 6085.388184 44.054798 97.443283 57.070293 1052.75769 68.049484 110.562782 70.028427 495.735016 70.034248 76.14991 71.036957 1395.45459 85.027985 187.154419 85.052155 188.336548 88.039482 120.311302 91.054337 1880.568848 96.020836 103.324493 96.041397 110.853279 105.069511 78.727013 112.039146 1456.261475 120.044632 1185.886719 123.06839 87.556694 130.050461 1643.295044 130.06601 89.108383 131.057663 156.732346 132.081528 117.519333 134.096619 101.417572 137.000687 44.50074 142.063995 194.970947 148.113602 77.386383 150.125626 73.057838 158.098221 193.612915 160.035919 200.925705 160.074722 2122.977051 161.020935 252.014633 161.075333 76.304985 164.994385 111.084854 165.065582 58.750725 174.012497 188.320267 176.10675 2318.396973 177.117645 107.308403 179.013092 40.452236 183.077118 106.391335 189.032272 74.338615 191.081161 4058.911377 193.060715 45.52813 201.14032 79.228409 208.038559 135.57225 236.033081 8458.447266 236.051468 17.346117 237.01564 115.615211 247.13385 76.169739 247.144028 7056.166992 247.183334 69.679024 247.197159 32.424313 250.047989 159.954224 260.032471 191.457458 261.016846 148.515762 278.044312 738.036926 279.026825 217.57547 296.053558 3427.302734 296.067627 150.729675 END IONS BEGIN IONS TITLE=CCMSLIB00016270384 PEPMASS=453.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Boldenone undecylenate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)C=CC4(C)C3CCC12C INCHI=InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3 INCHIAUX=AHMMSNQYOPMLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270384 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270384 SCANS=6577 41.039101 298.600128 55.054371 1562.807007 57.070419 103.542206 67.053955 2388.9104 69.069878 642.430054 77.039467 241.383545 79.054077 1543.949951 81.069939 2371.763672 81.084679 80.905113 83.085808 597.033264 85.064865 569.676514 91.054176 1023.303467 93.069595 1721.891479 95.085541 735.163757 105.069702 270.529877 107.085487 1282.942627 121.064583 3738.574951 121.072456 177.437149 121.102051 127.467964 135.080612 354.173431 135.117081 2308.110352 147.080185 747.730591 147.117264 413.717804 149.13208 654.176086 161.131454 88.54837 173.095139 251.742447 END IONS BEGIN IONS TITLE=CCMSLIB00016270385 PEPMASS=669.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=143120-27-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O INCHI=InChI=1S/C26H36N8O11S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-46(45)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29) INCHIAUX=DMXRDQJVBMEHPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270385 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270385 SCANS=6578 70.064857 1648.252686 112.087059 1096.356934 115.086853 649.191772 136.074738 533.033508 170.118317 24.852179 410.155945 150.142639 583.206299 139.754807 625.243347 167.615662 651.221741 245.540665 669.230957 2215.729492 670.321716 86.003502 END IONS BEGIN IONS TITLE=CCMSLIB00016270386 PEPMASS=414.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LUPITIDINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ncc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cc1 INCHI=InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27) INCHIAUX=IKEHSFKMCULMKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270386 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270386 SCANS=6579 43.018188 154.241058 44.04929 51.781578 44.978863 37.608398 46.99474 16.430698 53.039505 21.888645 54.035801 33.965481 58.065411 26.367077 60.531078 11.136458 69.044579 153.101028 71.059944 42.138313 81.033401 517.16864 81.038162 38.066669 81.071114 43.985962 82.028145 248.0802 82.06427 28.216536 86.070786 705.204407 86.078506 39.006508 88.022049 59.455612 91.054024 283.380585 94.06546 416.608154 95.049095 509.5849 95.059372 42.440311 97.011955 50.473095 98.071274 48.223129 101.016769 81.683708 106.065094 287.90506 107.022644 43.515026 107.050232 38.244804 108.080711 57.340675 109.064117 110.5383 110.096451 391.32428 111.025871 45.602402 112.050598 374.496704 115.05304 19.336355 118.043266 60.478054 118.063965 24.066601 119.051888 23.407772 122.042786 28.937651 122.071785 147.844803 124.050758 56.399143 125.005447 800.446838 125.041656 78.280548 130.064758 298.861542 131.06604 22.840288 132.080338 271.559479 135.02243 21.786091 135.026917 356.122345 136.049744 741.206604 136.062088 22.8594 138.089676 67.095329 145.076248 102.087341 146.059631 79.965446 147.092484 126.574532 148.077347 116.668297 150.055313 11.207338 150.066193 2809.486572 150.074783 54.104176 150.082947 43.820728 151.075729 45.339508 153.037537 860.033997 153.050217 28.120251 154.006714 42.6619 155.053864 27.269062 155.061401 48.602379 156.067505 23.477064 157.074677 54.237732 158.053391 79.087898 158.059662 997.818848 158.069885 38.061443 160.075394 57.007416 171.077148 25.93895 172.087357 564.986877 173.072205 75.247787 173.106552 42.115768 182.036591 120.930763 198.951492 28.37915 200.082962 252.32283 200.096237 33.630524 202.101089 27.244122 215.126068 85.389908 215.13237 56.073807 216.102234 83.92411 217.107849 161.002396 225.11377 423.755402 226.098312 40.50267 228.100296 29.434086 229.108368 1638.466431 230.117233 27.774309 241.106445 85.326775 243.079453 21.001331 243.107117 43.434517 243.123901 14289.938477 243.133896 18.894491 243.142136 142.200546 259.064758 126.923485 275.068329 15.848423 275.085907 30.557755 275.096191 9098.026367 276.080078 42.847401 276.108704 25.054134 277.090363 151.529541 287.092499 51.909168 287.097076 675.514099 309.130432 23.351156 309.139191 35.298721 337.995331 17.127159 369.138977 232.959808 END IONS BEGIN IONS TITLE=CCMSLIB00016270387 PEPMASS=439.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ONO-5334 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C INCHI=InChI=1S/C21H34N4O4S/c1-14-13-30-21(25(14)2)24-23-20(28)18(26)17(15-9-11-29-12-10-15)22-19(27)16-7-5-3-4-6-8-16/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,28) INCHIAUX=BTZCSXIUAFVRTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270387 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270387 SCANS=6581 44.979389 87.287544 55.054478 2140.787109 69.071053 140.029221 73.010948 96.402557 97.065063 414.18399 97.100922 1529.58728 114.091888 413.510529 123.044807 41.511856 124.07708 230.763336 130.055786 257.539032 146.074127 1335.166992 156.059784 337.878723 172.053833 2042.753296 270.127533 157.548111 270.160645 86.497047 294.162354 176.562546 308.19873 60.749401 END IONS BEGIN IONS TITLE=CCMSLIB00016270389 PEPMASS=524.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG-7404 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34) INCHIAUX=QCUZOJBYWQPLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270389 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270389 SCANS=6583 43.017712 73.138863 53.038807 30.436619 57.034321 49.480946 77.038651 61.116863 78.033859 57.84322 82.028328 285.972534 89.038391 368.187469 93.059425 13.752062 93.070831 159.384384 94.028557 74.110977 104.051125 149.09993 105.043823 111.609993 108.081337 65.501167 109.848686 52.999889 110.023552 2097.368164 110.047913 117.469955 116.04924 789.677673 118.065125 161.465134 119.024811 192.863907 120.081039 91.833885 121.037155 205.245758 121.06559 426.797974 128.034454 253.273941 130.050964 57.271706 131.05986 460.450012 132.042542 327.015717 136.074783 271.215698 137.029266 71.600014 137.034012 309.123383 141.045441 70.853386 142.049347 119.796822 143.058807 71.529114 144.042023 72.056129 145.053543 75.860146 153.103302 189.876694 154.089676 90.741913 155.058777 197.056549 159.054688 1206.639404 164.069641 442.43869 169.039459 15.146383 170.046478 59.233616 170.07988 76.532455 171.05629 347.598785 181.063705 140.998627 181.099045 82.88533 187.050308 6198.021484 187.059006 53.697025 188.240173 22.041653 200.081833 169.506577 202.058594 76.82756 209.129593 55.819229 210.067566 144.947769 210.11235 464.196594 215.044312 784.766479 224.083008 93.479828 227.137848 245.087906 228.074753 599.186096 242.096039 125.222786 252.030029 63.649632 252.040192 13.644156 252.077103 16371.867188 252.097458 113.422943 270.087158 9912.764648 270.10672 71.716393 270.119171 20.563627 272.907135 25.868015 298.08197 21322.253906 298.10498 181.496201 298.118958 21.366764 299.097229 138.425034 300.083679 13.127031 END IONS BEGIN IONS TITLE=CCMSLIB00016270390 PEPMASS=529.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexamethasone acefurate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3 INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270390 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270390 SCANS=6584 43.017921 15048.025391 55.01812 464.971191 55.054214 821.744202 59.048847 284.849426 67.054108 996.457458 69.033096 649.673218 69.070114 924.165039 73.028481 865.070984 75.044174 777.895142 79.053474 1744.18103 81.070396 1452.463379 83.085106 523.891357 91.054131 3456.326904 93.070114 3291.409668 95.012413 11601.336914 95.048912 378.117584 95.08535 3637.215088 97.06517 669.598755 101.023094 3269.615234 101.060394 274.539734 105.06987 3621.09082 107.049698 848.693359 107.085175 7157.770996 107.09433 255.305481 109.064491 511.717194 109.100761 2448.515625 111.079941 292.311371 113.023521 568.471008 115.054382 844.761597 115.074287 360.836395 117.069969 1527.642944 119.085358 5484.287109 121.064468 9405.916016 121.100983 3478.764404 123.080429 2320.845703 123.115952 327.733459 125.095627 247.375549 128.060806 825.709229 130.078812 260.509583 131.049026 161.154175 131.085907 2964.991699 133.063675 804.685364 133.1008 3287.807129 135.080536 8992.974609 135.116348 280.822693 137.096436 1275.456421 141.070236 849.189758 143.085373 2193.022949 144.057266 434.785583 145.064377 1774.355103 145.101059 1930.956177 147.080307 14226.056641 147.116455 291.948608 149.096008 4101.161133 151.07579 398.257355 151.111847 287.428528 153.071564 297.657501 153.090576 2930.276367 155.08551 865.68689 157.065491 313.628113 157.101227 1304.092285 158.072174 1057.886108 159.080643 6233.233398 159.116074 449.305115 161.059006 1274.189941 161.075562 299.30661 161.096054 2752.20166 163.075897 683.200378 165.072357 142.405029 167.084351 241.917389 167.106262 1958.93396 169.06514 611.864624 169.100525 761.652771 171.080444 6796.957031 171.115433 464.403625 173.095657 3539.650635 177.090958 672.518188 179.084869 284.056396 182.073471 350.016602 183.080673 561.525452 183.117355 313.375061 185.062454 263.682159 185.096191 4173.607422 187.075439 3051.715576 187.091049 110.836273 187.112213 610.700073 193.100327 397.221497 195.079117 279.571106 197.096313 1786.336426 199.078506 271.459991 199.111633 895.605835 205.099838 375.011383 207.11821 339.683838 208.08902 377.591095 209.096375 887.19635 211.11203 1145.180908 213.091354 458.213379 213.126175 792.276367 215.105682 196.120834 219.078217 214.422272 221.09581 1517.830933 223.111603 1758.475464 225.089661 369.218781 227.106705 293.223083 233.09584 349.868713 234.133286 87.242302 235.112366 1978.125977 237.127686 682.765198 239.10675 948.457703 239.143982 566.312561 241.103653 151.763672 245.133408 330.364349 246.104095 274.558411 248.118973 723.69635 249.162415 126.626419 251.143692 1033.944824 253.119415 122.677017 253.158829 683.476501 257.131714 298.225281 259.111908 301.981567 261.128021 1310.150513 263.105438 307.935303 263.132507 252.069641 263.143463 2784.535889 267.175476 667.279602 272.120728 572.407471 273.129272 278.346649 273.164246 545.727661 275.1427 2159.32959 277.120667 429.521515 277.157959 5439.006348 279.17395 9255.500977 281.153229 857.802979 283.14563 241.871353 286.134491 1192.159546 289.157928 1287.169189 290.129486 419.18335 291.174438 6630.04541 293.152588 410.387085 295.17038 922.365784 301.158203 5498.23877 305.148743 167.99678 307.168396 767.723083 309.183472 1387.382568 319.1698 6138.772461 325.179382 381.494843 337.181366 2100.616455 355.193939 560.989746 361.179901 333.471405 379.193237 658.593384 END IONS BEGIN IONS TITLE=CCMSLIB00016270391 PEPMASS=551.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dexamethasone acefurate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3 INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270391 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270391 SCANS=6585 123.11615 74.391235 135.004883 93.539803 303.135742 112.311363 419.175415 78.181419 419.183441 1427.726318 439.188416 3072.854492 551.20575 780.201965 END IONS BEGIN IONS TITLE=CCMSLIB00016270392 PEPMASS=454.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY3214996 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270392 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270392 SCANS=6586 45.033916 72.95742 53.038811 108.908829 56.048958 66.550804 70.065125 103.959511 81.044167 131.005493 81.053505 21.397299 100.074959 74.592583 114.090561 586.281433 114.098907 56.703197 190.028503 67.524048 270.072937 27.280083 323.108032 1294.421631 324.081665 82.444427 324.092072 1259.292236 324.101624 85.316849 339.099884 193.622147 339.105652 72.115936 367.110382 72.780663 367.133881 16945.044922 367.164185 30.811821 367.286438 10.662126 368.43924 27.691946 368.686218 24.680058 369.129395 536.738281 369.185181 24.72617 385.143311 66.630913 454.204254 845.675598 END IONS BEGIN IONS TITLE=CCMSLIB00016270393 PEPMASS=296.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ESMOLOL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270393 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270393 SCANS=6587 39.023865 196.491028 41.038734 639.496338 43.054409 520.241394 44.049282 80.977859 55.017857 250.989944 56.049587 4230.111816 58.065304 1027.186279 72.080963 1130.163452 74.060356 2763.289551 77.037888 345.319031 79.054161 598.137085 84.081261 572.23822 91.054329 3058.235596 98.096184 1274.179688 103.054276 1480.731323 105.069969 2988.353516 105.079849 19.036747 107.048538 1897.859375 107.059204 54.817783 115.054825 787.346008 115.063744 49.476433 116.10743 1315.752686 117.070267 971.34375 119.048897 3551.834717 121.064827 670.643005 131.050293 165.653931 133.064987 3426.908936 141.069763 96.524178 144.056793 111.157143 145.065048 8265.191406 147.046005 68.852959 151.076736 278.796906 159.080154 477.35733 161.059372 551.153259 161.094345 127.45591 162.090652 825.760803 163.07605 802.018982 180.101166 102.93306 191.076553 70.011726 191.08255 143.244598 193.084869 1021.550659 204.140533 62.71381 219.092117 42.074215 219.102036 3042.169434 219.121033 72.548721 254.137421 804.970764 278.176178 231.057098 296.185852 2529.242676 END IONS BEGIN IONS TITLE=CCMSLIB00016270394 PEPMASS=459.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEXIPAFANT [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1 INCHI=InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3 INCHIAUX=AQRXDPFOYJSPMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270394 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270394 SCANS=6588 42.033897 199.852707 44.049194 25.44557 55.018368 102.089378 55.05434 81.448112 58.065334 182.013809 65.038841 112.68119 69.069931 926.08783 69.610107 41.408848 73.028404 178.782242 73.06469 491.081543 77.03933 93.885948 79.054199 551.805359 84.080673 547.463013 86.095787 142.209 88.039093 243.147278 89.03875 966.21759 90.039177 90.578644 90.046616 8683.063477 90.057358 89.920929 91.059258 46.348503 97.065575 419.855225 98.096603 165.295227 100.111832 1633.874023 105.07003 1151.297852 107.049553 793.506531 109.063026 47.737427 114.092026 74.575706 115.07589 136.092422 116.070526 209.428329 118.065254 171.256027 120.080803 1299.527954 120.087959 30.986 128.143326 559.032227 132.055267 357.047607 134.070724 503.460205 135.043716 215.021072 138.011703 114.443329 141.088852 60.075169 146.072205 148.825287 146.09671 3107.481201 146.104218 36.744656 147.114563 20.242775 155.016724 186.065887 162.054611 53.090027 174.128845 71.771202 181.074265 184.776779 188.141968 115.209152 189.151245 1683.73877 189.161484 80.335007 191.080963 108.33329 192.10553 229.039551 220.100021 72.755272 222.102966 490.722107 223.110825 10233.573242 223.125824 111.277466 223.141052 86.584419 224.105927 309.045258 227.037918 114.972023 234.148804 848.53656 250.107742 53.153584 253.113892 1931.50061 254.111862 76.824669 254.125671 30.77956 262.180023 3919.748779 270.071289 27.306536 271.075653 144.647614 288.081268 525.919434 304.074005 362.00705 317.107025 1141.013184 326.143097 76.883263 385.169952 3878.656494 385.189636 102.75621 431.175873 2338.08252 431.20462 18.706327 459.072601 38.666271 459.105713 19.09647 459.125427 14.603637 459.15448 26.46003 459.186981 95.398018 459.206726 25856.310547 459.230042 166.835556 459.286255 17.231911 461.151245 33.181606 461.180542 46.901772 461.206543 745.637634 461.96106 26.617037 462.060638 27.671541 462.345978 21.128515 END IONS BEGIN IONS TITLE=CCMSLIB00016270396 PEPMASS=427.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SSR-181507 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccccc1)N1C2CCC1CC(CNCC1COc3c(cc(Cl)cc3)O1)C2 INCHI=InChI=1S/C24H27ClN2O3/c25-18-6-9-22-23(12-18)30-21(15-29-22)14-26-13-16-10-19-7-8-20(11-16)27(19)24(28)17-4-2-1-3-5-17/h1-6,9,12,16,19-21,26H,7-8,10-11,13-15H2 INCHIAUX=VDQJQKSTXHXBME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270396 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270396 SCANS=6590 51.023846 289.393036 77.038589 10779.455078 79.054184 265.630035 81.070274 85.293854 91.05471 52.904949 95.049034 566.235474 100.07235 45.968826 105.033676 70633.289062 105.045784 1044.143677 105.331032 84.789299 105.336998 76.778915 105.407288 14.447496 105.675217 39.691944 105.701797 23.563253 105.716843 12.057458 105.737648 15.144775 105.754761 31.573633 106.07254 48.964378 106.285019 22.052378 107.086159 226.69783 111.001801 59.703979 124.11187 584.96106 228.137955 5699.464844 228.155136 111.957848 306.123108 56.788872 321.136566 108.166794 409.15509 59.747562 409.168732 61.33754 410.173767 63.553551 411.164703 34.825584 427.168457 15.563787 427.178192 696.260986 428.213196 17.033638 429.177856 64.523796 END IONS BEGIN IONS TITLE=CCMSLIB00016270397 PEPMASS=343.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=triazolam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Cl)c3)-n12 INCHI=InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3 INCHIAUX=JOFWLTCLBGQGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270397 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270397 SCANS=6591 42.034447 208.349442 57.04438 103.134148 66.034065 696.818054 75.023262 125.876785 90.03289 63.350357 101.038399 244.225708 101.044777 81.238884 103.042114 345.551208 110.999252 669.398499 112.995438 72.518326 120.044357 78.601189 125.014572 76.793091 127.039291 99.950287 129.044785 270.45517 130.040466 212.453796 137.003372 60.049412 138.00972 1413.980347 139.003021 318.567017 140.050812 70.934578 142.066605 45.753708 154.04007 59.25444 162.009872 108.546074 163.005722 339.161865 165.02121 880.566711 165.069397 110.08535 167.01886 84.70636 171.079132 627.786377 175.053345 51.544735 176.062622 72.310402 190.067581 19.411999 202.065292 56.639748 203.07019 115.318756 204.080017 199.852097 205.072174 117.211922 206.047409 590.101562 218.091293 56.110683 238.043335 219.401947 239.037872 865.180115 239.047974 219.793381 250.028473 63.331154 253.066772 196.70488 259.998383 70.477493 267.057709 245.223755 272.107025 55.671383 273.113281 154.407623 274.006195 113.065659 274.016846 165.700211 275.011993 425.929138 279.068115 292.645386 281.064484 58.010319 285.999329 131.869125 289.030151 132.467865 301.015198 57.800259 302.023956 115.93956 307.077118 185.805634 308.069611 228.052383 308.082001 8087.758789 309.069855 22.179878 309.997223 14.318204 313.03183 19.826921 314.024078 40.556671 315.030823 3206.141357 316.023163 52.641457 316.046082 64.856415 317.030487 851.819458 342.874359 26.272436 343.051483 10661.791016 343.068665 117.302071 345.046814 2298.629639 END IONS BEGIN IONS TITLE=CCMSLIB00016270398 PEPMASS=441.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL1760559 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1 INCHI=InChI=1S/C27H24N2O4/c1-18-11-13-20(14-12-18)24(30)25-28-22-9-4-5-10-23(22)29(25)16-15-19-7-6-8-21(17-19)33-27(2,3)26(31)32/h4-17H,1-3H3,(H,31,32) INCHIAUX=KIOTXDQBVLNGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270398 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270398 SCANS=6592 65.038765 1664.181396 79.054131 89.189133 89.037949 184.648331 90.046425 4999.067383 91.054207 37035.222656 91.065498 486.781433 107.059654 82.378258 109.064728 2349.475342 118.041214 8102.064941 118.052742 665.977417 119.015434 106.270569 119.023216 317.851074 119.036514 491.429932 119.049164 206825.1875 119.061775 14994.958008 119.206444 41.302151 119.365921 586.888611 119.596992 52.837627 119.608643 22.351337 119.627541 31.486454 119.814255 45.891808 119.887444 16.702843 119.933876 88.486122 120.023712 34.40535 120.034035 11.567558 120.095245 29.0 120.315048 19.837793 120.468422 19.432608 120.695335 15.162208 120.826508 13.810869 131.048767 236.675415 144.047638 93.0 145.040298 332.784302 165.070648 164.431946 194.071198 93.162376 206.084808 983.910767 207.092072 3648.968262 209.096298 2636.330322 219.09198 709.024902 222.082596 84.865051 234.079422 671.623108 234.108841 78.026924 235.086945 10298.862305 235.102081 136.405014 247.084671 167.431778 263.069092 212.270737 263.081482 13207.849609 325.133575 501.29599 326.14621 196.945816 337.133636 815.53418 353.125366 198.756027 354.136993 15006.328125 354.156555 87.243309 354.940247 42.675751 354.956726 103.864716 355.098755 61.324249 355.120422 68.811203 355.144043 145829.328125 355.167328 6287.804199 355.322174 61.378593 355.399017 18.05418 355.452332 31.756689 355.490814 41.594482 355.922363 44.026924 356.06723 14.378428 356.326385 24.729765 356.378845 56.59465 356.460205 47.342308 356.743896 42.162041 357.118774 51.691772 357.329193 30.621572 358.538544 33.054012 358.651031 36.035954 441.182251 2048.881104 485.547119 20.97291 END IONS BEGIN IONS TITLE=CCMSLIB00016270399 PEPMASS=405.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ozanimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3 INCHIAUX=XRVDGNKRPOAQTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270399 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270399 SCANS=6593 44.049847 2729.35083 44.0564 48.491688 45.033733 228.037491 62.013885 79.932671 62.060139 7307.689453 62.074047 57.58696 63.022762 958.432129 90.033844 7605.032227 91.017937 56.44912 109.028275 296.140472 115.054756 1270.153198 116.061798 92.391655 118.028648 9296.730469 118.040596 169.721176 128.048294 500.857086 130.06488 470.771362 136.041306 179.777328 140.049164 1536.904419 142.065414 329.985107 143.061508 61.223534 145.877258 39.64114 145.902908 37.488068 145.983826 11.328219 145.997955 78.726601 146.01416 169.140366 146.023727 76256.757812 146.036728 2760.640381 146.374939 35.846657 146.877441 39.395939 147.01059 38.930767 147.091965 14.192586 147.542816 17.058189 147.603867 24.808966 147.723511 32.933876 156.067398 44.35857 157.075882 2358.130127 157.476105 20.620003 272.078094 93.332535 302.09314 4824.570312 344.13739 78.303116 END IONS BEGIN IONS TITLE=CCMSLIB00016270400 PEPMASS=413.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD6738 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COCCN1c1nc(-c2c3cc[nH]c3ncc2)nc(C2(S(C)(=N)=O)CC2)c1 INCHI=InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)17-11-16(20(5-6-20)29(2,21)27)24-19(25-17)15-4-8-23-18-14(15)3-7-22-18/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23) INCHIAUX=OHUHVTCQTUDPIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270400 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270400 SCANS=6594 65.039742 119.275856 66.03434 99.547249 68.049866 142.677383 79.057076 193.111832 80.049896 297.910217 82.053108 82.711525 90.03421 70.176643 92.05146 284.135406 94.065895 169.033859 100.075836 130.992157 106.064613 60.615189 112.074104 175.144562 112.077606 121.741806 118.052185 487.695831 118.06366 111.742401 132.06752 86.696838 134.078598 82.62841 137.071457 101.488564 143.060959 31.788094 144.055771 3821.59375 144.068726 40.518215 147.091919 63.631706 151.083817 99.693039 196.085434 66.656219 208.089478 62.140308 210.10405 605.6651 210.1138 53.671379 221.082153 132.068588 223.090607 82.898865 224.104935 225.435028 235.098541 703.771545 236.105789 1328.601074 236.137222 78.351768 251.117737 518.989502 262.10788 59.739944 263.119995 48.211529 263.129761 454.959534 264.124573 2636.623779 264.138519 66.012741 265.121338 311.717072 276.124207 425.663971 278.140594 1841.430908 278.150482 339.620148 290.140411 4156.594727 292.121307 381.703735 293.118805 64.866531 304.147186 229.820526 304.157562 1104.83667 305.163086 1367.870972 306.13562 145.676758 320.151093 191.603088 321.147705 244.240326 322.134521 13.643532 334.166809 6744.5625 334.190613 26.035694 334.228943 69.788246 335.159851 179.735992 335.174408 23546.705078 335.189789 117.846893 335.20401 24.60276 336.149994 11.019731 336.429138 18.501169 337.464142 14.699138 348.185089 106.258659 349.168701 22.027349 349.182129 177.981934 350.150543 40.632698 350.163727 233.125122 352.174683 111.066849 369.123932 123.689209 381.149506 62.754265 383.13913 63.035217 412.698578 42.276665 413.176117 14762.131836 413.195435 35.410667 END IONS BEGIN IONS TITLE=CCMSLIB00016270401 PEPMASS=546.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG-7404 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34) INCHIAUX=QCUZOJBYWQPLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270401 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270401 SCANS=6595 106.025795 72.542366 107.035347 162.44075 187.050003 107.166145 249.123123 172.525833 254.090317 80.664795 320.065521 116.362122 327.131012 288.775482 370.137939 370.359222 435.12738 70.114899 436.164856 114.778885 437.17865 285.820221 463.15863 751.608093 546.195129 2157.693115 547.22113 110.291679 END IONS BEGIN IONS TITLE=CCMSLIB00016270402 PEPMASS=426.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY285434 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(C(=O)O)n1ccc2c1ccc(-c1ccccc1-c1n[nH]nn1)c2 INCHI=InChI=1S/C23H25N5O2/c1-2-3-4-5-10-21(23(29)30)28-14-13-17-15-16(11-12-20(17)28)18-8-6-7-9-19(18)22-24-26-27-25-22/h6-9,11-15,21H,2-5,10H2,1H3,(H,29,30)(H,24,25,26,27) INCHIAUX=FCWWQZQDBUMEJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270402 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270402 SCANS=6596 45.034203 178.0 89.061172 105.0 181.04425 103.0 183.703995 11.0 354.187012 117.0 832.071472 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270403 PEPMASS=404.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY285434 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(C(=O)O)n1ccc2c1ccc(-c1ccccc1-c1n[nH]nn1)c2 INCHI=InChI=1S/C23H25N5O2/c1-2-3-4-5-10-21(23(29)30)28-14-13-17-15-16(11-12-20(17)28)18-8-6-7-9-19(18)22-24-26-27-25-22/h6-9,11-15,21H,2-5,10H2,1H3,(H,29,30)(H,24,25,26,27) INCHIAUX=FCWWQZQDBUMEJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270403 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270403 SCANS=6597 41.038582 113.17318 55.054501 318.175995 62.654335 10.416202 95.085564 123.594971 204.082077 208.122925 205.075623 149.868729 215.06041 76.664803 216.069153 184.38269 218.084946 1218.863037 219.100708 79.304443 230.084457 126.628471 231.091797 982.522278 233.095978 2190.187988 245.105789 226.469254 247.207138 32.016754 271.125824 175.869385 275.08255 93.329613 302.189423 116.287697 313.168396 229.248611 315.184967 1150.018433 330.197876 151.5112 359.175873 178.61232 361.190796 1658.537476 361.208893 111.259773 377.207794 111.22068 END IONS BEGIN IONS TITLE=CCMSLIB00016270404 PEPMASS=304.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vildagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2 INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270404 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270404 SCANS=6598 29.285183 32.499096 41.038696 61.406105 43.019558 46.891708 53.03915 21.559963 55.017288 47.527512 55.029369 549.996582 55.054302 117.016426 57.07011 49.371941 59.04921 633.635437 65.037308 52.692314 67.054543 587.801636 69.033844 99.621712 69.069298 53.876125 70.065125 3846.797607 70.074417 144.382584 71.049049 67.196106 77.038994 2466.340088 77.047363 21.838039 79.053841 692.0177 81.070023 1237.279419 91.053986 2696.911133 91.064438 26.660736 92.872688 12.463873 93.070023 15073.758789 93.081429 171.557877 94.039536 104.070168 94.321785 15.443361 95.010071 27.962626 95.049164 7259.658203 95.060768 145.614014 95.085266 145.671143 96.600487 18.699259 97.063835 73.754974 97.076035 18058.164062 97.085342 27.387907 97.088303 52.177765 98.073334 102.372864 98.086868 65.60392 99.092789 51.516228 100.09613 48.765049 104.06028 28.732046 105.045433 130.981567 105.07032 715.100647 107.085419 3677.970703 107.094093 38.268852 109.064934 2118.314697 109.072098 23.93973 109.100807 249.948151 119.061295 33.904785 123.080544 43.796261 123.117615 147.687271 127.086906 396.933136 131.08812 66.624146 133.101318 1526.931396 133.109497 39.151955 151.111954 5998.706055 151.132843 38.438282 154.097473 9676.345703 154.110672 61.203686 154.494705 12.691328 169.12175 20.396608 304.202881 281.301575 END IONS BEGIN IONS TITLE=CCMSLIB00016270406 PEPMASS=517.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=19870-46-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35) INCHIAUX=YDDUMTOHNYZQPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270406 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270406 SCANS=6600 107.050377 75.652733 117.033875 733.589172 135.043381 1203.201904 135.055832 48.055027 145.028351 778.803528 163.039673 3617.518799 164.169006 14.610193 337.097717 52.520676 END IONS BEGIN IONS TITLE=CCMSLIB00016270407 PEPMASS=438.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elenbecestat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1OCC2(c3c(F)ccc(NC(=O)c4ncc(C(F)F)nc4)c3)N=C(N)SCC12 INCHI=InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28) INCHIAUX=AACUJFVOHGRMTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270407 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270407 SCANS=6601 43.018204 1064.802124 43.029438 1479.738159 44.980179 530.847412 52.018269 1090.535645 53.03878 531.802429 55.054188 732.00592 57.015446 195.84404 57.03384 214.86058 58.995255 263.865845 59.990211 997.888916 65.038544 381.481598 67.054268 2501.320801 77.016937 6122.131348 79.029327 843.571045 85.011398 589.420349 87.0261 3232.649414 89.020164 410.250427 95.049019 1397.228516 97.046272 503.099426 99.03553 499.293457 100.018913 317.441528 101.040009 343.75351 102.014999 3636.999268 107.02449 377.9216 109.019562 2444.497314 109.044136 212.526703 111.035904 233.54483 115.032623 2197.459717 115.054085 928.962708 121.044403 275.375305 124.055534 2063.979004 125.037033 228.875519 127.029198 975.416382 128.061859 474.890228 129.026428 84779.414062 129.039963 1843.762329 131.041443 3528.314209 133.028946 241.96701 133.045212 1164.44458 134.038254 295.494354 138.035583 459.744263 141.069244 1830.860596 143.042297 670.300537 145.045319 977.633911 146.052856 14534.381836 147.036392 20951.335938 148.05542 8074.373535 149.048096 206.824112 150.03511 1077.205933 156.038025 213.095032 157.021011 9395.876953 157.089111 1707.999146 159.060257 778.834167 161.064026 2181.452393 161.07608 4319.01709 162.071823 6995.494141 162.080734 448.071167 164.013702 2348.856689 167.070755 353.119293 168.081268 307.874146 170.052872 239.959503 172.05571 2664.584229 174.046646 479.585266 175.031982 1956.89856 175.078873 1621.850342 177.095078 7217.331055 185.062836 1169.327393 186.071457 16086.554688 189.070801 400.959167 189.093048 207.765762 190.068253 402.04599 198.072525 245.741409 201.05925 248.497665 204.08287 421.988922 205.045853 244.593094 205.0896 3928.518799 205.099884 455.228027 214.065033 831.315552 221.068527 458.809174 223.066711 220.648071 247.053986 267.139191 251.083908 262.18338 263.082306 249.319855 264.075439 297.980225 266.054657 253.167648 274.077667 220.520599 276.074738 228.613983 276.093567 245.031433 278.053467 226.220963 279.061005 1396.44812 280.069397 11384.522461 280.088989 193.425537 286.115601 198.389877 287.070862 234.412003 288.059753 385.074585 288.073914 588.666443 290.053223 1630.671387 291.09549 324.434937 292.068604 478.114655 294.049133 12132.165039 296.100311 2292.420654 300.073486 1694.192749 302.089539 3456.662598 304.068604 1589.257812 306.085876 710.426819 308.063873 2305.254639 308.101196 956.598755 314.090576 2479.642334 314.109772 1492.467773 315.061829 764.662659 316.072754 841.873169 316.105743 40272.460938 316.126587 513.852661 318.085052 2555.441406 320.066833 298.306488 320.100922 5849.036621 322.090942 302.89917 322.116913 241.484467 324.092865 765.609375 325.091309 2736.898438 326.091431 3501.560547 329.079041 579.935486 332.046478 458.829437 332.101196 3178.115967 334.062866 720.144409 334.080139 678.157776 334.116486 19104.203125 336.094849 405.827972 342.105316 1535.162476 344.100647 23293.757812 344.12204 288.643127 348.095062 363.496613 350.055878 364.040222 350.083618 232.252487 350.112152 1177.740967 352.071533 1341.642578 360.078339 3265.659912 360.097229 318.424408 361.128967 331.207123 362.111603 13909.361328 362.134064 202.828598 366.067139 448.624847 366.089783 312.721893 367.050049 263.254944 377.069336 221.702637 378.088409 6081.557129 379.138519 308.847046 384.073669 455.033142 393.098816 196.030411 438.121124 20102.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016270408 PEPMASS=519.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Phellamurin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O INCHI=InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3 INCHIAUX=GRDZTDZJQRPNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270408 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270408 SCANS=6602 39.022541 97.632179 41.038162 139.128632 55.017948 362.507263 57.032467 48.640179 61.028172 66.260963 68.997086 289.553802 69.033653 161.269226 69.069702 1392.042236 97.028152 103.809998 99.006874 100.437912 107.049149 2707.935791 110.032364 111.880859 119.050652 184.674255 121.029213 580.332031 123.008286 362.348511 133.028305 107.562149 135.043839 444.970154 139.039642 1250.921509 141.018982 129.090057 143.084396 21.768122 147.044434 59.508633 149.023636 257.508362 151.039352 65.458916 153.069 40.743221 159.081421 152.503464 163.039505 104.12986 165.018066 5193.56543 165.044952 111.573097 166.059189 17.527349 167.034439 198.809219 179.034119 858.660278 185.060822 242.195541 187.038681 143.424988 195.027863 811.955383 195.101761 198.418167 198.069489 56.382923 201.053238 49.969913 207.026718 186.374161 217.086288 294.540649 221.080902 1288.00769 222.0811 75.297302 227.07132 242.376923 235.096481 79.73027 242.057358 429.290283 242.066086 76.638229 255.06546 5894.327637 263.092072 163.364441 271.06012 270.310181 283.058685 701.65564 283.133698 846.09845 293.115448 92.046661 301.071472 743.98468 310.117432 609.898438 311.127686 3313.794189 339.125244 946.060486 357.13205 283.489258 END IONS BEGIN IONS TITLE=CCMSLIB00016270409 PEPMASS=488.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zotatifin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O INCHI=InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3 INCHIAUX=QYCXWOACFWMQFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270409 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270409 SCANS=6603 28.201696 68.770401 42.034023 810.279175 46.065258 280.785248 47.049084 127.044334 55.017818 131.512482 56.049141 108.870445 58.065216 28265.287109 58.074535 323.587311 59.06152 89.54142 69.033669 242.803345 70.065704 95.772003 72.044861 236.218307 78.034081 157.565918 79.017693 122.467941 79.054169 80.026688 80.050209 124.850243 82.028946 3448.542725 83.012505 302.732422 83.049492 453.783569 84.080742 720.891968 91.053993 1655.660522 94.040894 92.279854 95.012932 75.279221 96.04361 163.680374 98.060638 202.78511 100.039001 135.087662 100.075775 313.016327 102.034019 119.293503 103.054207 483.608276 105.033569 70.105873 106.02755 122.072548 107.048912 152.288193 108.044037 155.30336 110.0606 317.115692 112.038742 399.319336 112.075241 161.549133 112.081581 72.996307 113.023193 919.897705 114.054497 114.870087 115.037979 164.58223 115.054375 1033.64856 116.049316 293.481201 117.069931 5457.167969 123.031639 250.181686 124.039566 213.687012 125.047012 262.27182 127.040237 187.507492 128.061005 210.243378 129.069672 1157.245728 130.028656 533.409302 131.049484 540.522827 135.044632 65.464615 136.039658 2654.181641 136.04718 64.777 137.049438 79.918388 138.055191 2762.075439 138.066833 94.984947 140.034424 140.833405 140.070511 683.47052 141.043274 113.762619 145.064499 107.186462 147.081223 259.511383 150.020187 79.918388 154.052063 78.288872 156.045761 92.792122 156.058319 91.594978 156.065018 2104.052734 156.080002 83.616844 160.112274 208.081284 162.128967 123.754364 164.071335 81.986404 166.050125 74.076477 168.065628 33579.449219 168.078278 219.206238 168.083115 66.169846 168.096939 64.160217 169.063553 250.050842 174.128143 314.08017 177.068054 133.43338 179.059052 96.203201 182.045456 966.858704 192.065598 587.535583 192.076309 117.175804 192.08371 86.193977 194.045349 132.633255 194.07814 143.65094 204.08017 499.922913 210.075623 905.936462 215.088211 112.421692 216.080292 597.216797 218.096039 117.579926 220.060715 327.057129 222.078705 111.316216 230.096298 198.979721 232.075668 199.30835 234.091415 745.427917 242.097031 663.380615 244.114227 112.612846 250.131332 110.918282 251.045227 99.941284 252.085831 83.368042 258.090759 221.382889 266.071442 65.547531 270.091766 601.516968 270.100769 68.764496 270.111908 143.444656 282.11377 270.88327 288.101959 90.982491 294.062592 215.112564 297.088562 232.237564 300.121735 95.580734 307.071045 461.007568 309.087524 3765.906738 309.108551 74.864708 315.151001 132.98764 382.130432 131.978683 383.141327 260.762207 392.115295 65.294357 397.15506 864.494934 407.134338 166.023331 425.149414 1056.882446 443.16217 776.251221 444.168884 142.124512 470.207031 377.593231 488.172668 98.636597 488.217651 15613.208008 END IONS BEGIN IONS TITLE=CCMSLIB00016270410 PEPMASS=525.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-0284 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1Cc2c(ccc(S(C)(=O)=O)c2)C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 INCHI=InChI=1S/C21H18F6N2O5S/c1-11(30)29-10-12-9-15(35(2,33)34)7-8-16(12)17(29)18(31)28-14-5-3-13(4-6-14)19(32,20(22,23)24)21(25,26)27/h3-9,17,32H,10H2,1-2H3,(H,28,31) INCHIAUX=QYYZXEPEVBXNNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270410 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270410 SCANS=6604 43.018127 442.566681 89.038918 64.553238 117.057152 7454.55957 117.068344 73.408653 117.075142 52.14854 133.053284 63.059872 196.042557 51868.9375 196.059509 394.301392 196.069519 16.47761 196.68721 21.441618 196.780258 23.413433 196.954514 22.69775 197.026566 41.382038 197.225861 15.108434 198.039215 714.928284 198.044998 97.385872 198.398514 24.807777 199.063034 10.17119 238.053589 8483.72168 239.173767 18.158443 END IONS BEGIN IONS TITLE=CCMSLIB00016270411 PEPMASS=603.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1355050-11-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270411 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270411 SCANS=6605 38.012501 39.055679 39.023739 139.952194 39.024342 46.500427 41.039333 194.15332 43.054626 903.737 44.049961 4979.84668 45.034264 106.769753 45.04599 68.277527 55.017536 124.103951 57.069954 607.669006 67.018028 1042.110474 67.023056 44.066071 70.038567 39.881702 70.065514 242.91658 72.04541 55.635036 73.028297 111.678741 77.038734 77.786346 79.98912 103.990837 80.049248 158.778564 81.032982 51.463509 85.101074 970.427124 90.055435 625.006592 95.049164 693.346375 97.999886 53.301403 98.060036 772.796814 103.052483 48.089115 103.055084 218.233902 104.049187 39.334198 105.045204 102.436684 106.006569 329.585876 115.052231 37.064007 117.046936 81.008499 118.063843 55.129662 119.06102 81.261047 120.048485 37.918365 120.055931 94.531662 120.0811 291.453278 121.06469 1507.64563 124.0158 369.959656 129.043777 41.763878 130.039612 134.45961 131.047546 585.44873 131.057846 80.713989 133.037674 58.160831 134.058319 154.020172 135.066589 1165.134521 135.074341 40.970139 141.008698 75.056541 145.04097 42.042473 146.07164 193.801041 147.066193 3803.587158 147.07431 177.648102 148.017456 58.425251 148.050156 115.740631 149.060776 81.920837 152.011475 83.399757 152.994125 54.288979 156.019318 102.041298 157.003967 38.057709 158.034454 127.386978 159.055145 51.646816 159.067017 219.625534 160.051361 133.071533 161.045731 388.588684 163.063232 79.26326 164.026733 59.510216 165.010269 584.027771 165.027954 46.338642 172.06189 350.510284 173.072693 54.015522 173.081848 511.280579 174.033295 58.252594 174.078156 481.820496 174.089401 56.247463 174.148209 49.218105 175.015961 275.782196 175.036026 54.391918 175.061462 2473.027832 176.056931 60.04002 178.027466 302.431427 182.036789 583.648376 183.021194 937.888245 185.070068 39.220089 196.037018 124.922173 199.016739 249.17511 199.939362 41.321133 200.033737 126.853462 200.04718 45525.277344 200.056259 69.804581 200.063934 229.335617 201.029282 303.624329 201.076996 524.261475 202.046173 37.54126 202.072311 10267.870117 202.089432 101.355103 210.078094 81.06266 211.014832 171.354797 214.074295 74.109932 216.062195 55.302597 224.04715 54.180943 226.064194 47.086601 228.042404 517.770203 228.088104 224.650879 229.025528 2321.993652 229.057388 38.060589 229.064041 58.814884 229.072098 11916.223633 229.088486 102.940071 230.068359 190.017624 238.072769 99.283844 242.054962 40.099857 246.052658 6650.522461 254.057968 2457.897705 256.082672 785.372437 256.09259 84.294022 257.064819 58.952007 272.054626 93.987297 272.068542 16893.148438 272.089691 67.609993 273.082611 44.345787 273.08844 54.965118 274.093994 3741.64209 282.050873 54.225872 300.063934 2062.820068 318.073792 6074.020508 318.08374 74.171257 318.090149 55.458603 318.09613 38.042419 330.141388 51.989578 330.150146 84.455734 352.128845 40.341179 384.163452 80.925674 402.170441 291.095551 430.089996 113.180145 430.095062 45.885475 END IONS BEGIN IONS TITLE=CCMSLIB00016270412 PEPMASS=523.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=remogliflozin etabonate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3 INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270412 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270412 SCANS=6606 39.023521 91.0 41.038616 197.0 43.01786 80.0 60.995049 11.0 65.039108 107.0 68.051041 97.0 84.430321 11.0 97.798576 149.0 97.811005 32.0 103.367821 84.0 107.048378 347.0 110.26899 28.0 110.627174 11.0 111.035576 42.0 111.05545 15239.87207 111.06868 106.0 111.078613 45.0 111.111717 73.0 111.287277 21.0 111.368477 23.0 111.499458 61.0 111.776588 28.0 112.128891 28.0 112.338539 44.0 112.826813 25.0 127.038193 53.0 153.08844 133.0 153.10228 10134.0 153.115189 179.0 153.487076 46.0 153.734283 36.0 153.773239 43.0 154.122055 11.0 156.95047 11.0 157.515701 29.0 157.604416 11.0 158.421768 29.0 172.095779 11.0 289.190247 6572.496094 290.168274 13.0 290.201843 116.562729 291.507507 22.0 291.864258 33.0 292.151459 37.0 294.57251 28.0 309.717682 11.0 394.674561 11.0 566.729553 11.0 612.251953 11.0 659.226318 11.0 828.31488 11.0 860.793152 11.0 1000.26709 11.0 1228.916992 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270413 PEPMASS=545.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=remogliflozin etabonate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3 INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270413 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270413 SCANS=6607 79.01445 83.737022 257.063354 297.604095 311.173492 2875.84668 473.22757 240.097366 545.246765 3210.64502 END IONS BEGIN IONS TITLE=CCMSLIB00016270414 PEPMASS=367.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Artesunate [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21) INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270414 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270414 SCANS=6608 123.040649 50.139488 138.065979 29.14979 181.083359 27.641277 193.084549 35.255089 223.096252 35.184723 307.150208 26.172001 309.125977 43.435509 367.163147 56.805672 369.188293 54.832546 END IONS BEGIN IONS TITLE=CCMSLIB00016270415 PEPMASS=385.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Artesunate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21) INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270415 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270415 SCANS=6609 123.041618 120.444633 181.082123 43.039791 183.062714 102.413422 255.120285 134.071167 385.220459 28.572968 387.199127 68.333679 END IONS BEGIN IONS TITLE=CCMSLIB00016270416 PEPMASS=440.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ziresovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1 INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270416 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270416 SCANS=6610 44.049572 155.978653 56.049694 785.09082 58.064159 92.728813 65.037773 171.047379 68.050018 281.10788 77.039139 400.195892 86.059502 584.69751 91.053841 1710.317017 103.053856 93.201126 109.007881 145.610016 109.013481 149.663025 111.02597 643.765991 115.053574 943.182373 116.048615 150.181702 116.061798 1299.504639 131.077179 81.572906 132.068451 160.288406 132.080154 201.028122 134.018387 92.839592 135.026184 347.023956 137.005676 1169.724487 139.020554 418.827789 143.057083 164.020737 143.069077 70.650185 144.079529 154.445251 145.076111 619.606262 147.093796 171.193008 155.087387 105.686707 157.074478 254.440109 158.07225 377.062408 159.093781 317.007965 171.079636 227.831635 171.09108 402.77951 173.079727 184.565414 173.095428 235.05542 174.088364 346.365387 181.032516 1097.604248 183.079407 89.002434 184.087677 487.010254 186.101807 197.634094 188.118134 879.518982 196.044357 108.223373 198.101303 170.075775 199.097946 367.847473 201.113541 732.348267 210.10083 150.263855 211.099869 289.563354 213.1138 2891.330811 223.099365 173.071213 225.115341 131.188263 226.120422 124.797142 235.107971 143.131821 237.114456 498.015106 243.124527 735.167419 254.138885 103.773933 275.132874 141.189865 286.168121 138.204117 291.166992 68.679047 301.145447 79.298599 329.179962 191.015457 338.094879 165.076157 352.108917 130.11557 355.122559 4671.683594 367.122559 2511.990234 381.13916 171.525909 393.137817 3685.987793 405.138367 482.587677 410.164734 13648.370117 410.18692 126.859612 413.255371 16.812622 422.168549 246.562073 423.150818 2617.512695 439.872589 28.40004 440.137665 59.692616 440.155701 106.788864 440.175049 32056.839844 440.200653 109.041435 441.568878 51.983158 441.841095 25.705839 442.017853 24.393728 END IONS BEGIN IONS TITLE=CCMSLIB00016270417 PEPMASS=578.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Subasumstat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1 INCHI=InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31) INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270417 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270417 SCANS=6612 55.018204 75.737564 67.054283 127.019264 69.070053 140.647797 77.03907 209.922745 79.05484 378.58667 94.04039 69.269585 97.03981 82.885353 97.065262 197.191299 107.021996 62.933022 122.03479 2764.289062 122.045372 32.939434 124.050346 136.653152 130.066635 44.239532 131.072784 1045.678101 134.036026 148.746719 150.030197 65.40786 166.041611 294.665405 168.034882 57.707043 174.065857 225.794876 182.07019 49.261047 200.081497 170.800003 213.043945 72.46331 218.09137 325.714691 220.053574 103.914795 233.019791 55.775665 247.030975 62.716412 367.077576 65.009644 385.089447 725.109497 397.085114 139.468735 411.107819 87.63533 437.1203 62.568832 463.133881 110.446556 481.145477 4910.441895 484.524963 15.769578 499.157806 240.196045 578.130859 1199.521973 582.138733 56.779125 END IONS BEGIN IONS TITLE=CCMSLIB00016270418 PEPMASS=495.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD9567 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)C(C)(F)F)C(Oc1cc2c(cc1)n(-c1cn(C)c(=O)cc1)nc2)c1ccccc1 INCHI=InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35) INCHIAUX=ZQFNDBISEYQVRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270418 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270418 SCANS=6613 42.033752 126.714714 53.038849 88.122383 55.018162 89.942474 58.029152 258.762848 68.050186 251.388901 79.042366 128.557922 80.049583 928.470581 81.034439 71.494469 82.065964 81.072678 91.054573 1172.989502 96.044121 241.677063 97.055008 50.193516 103.05397 80.897278 105.069214 120.317307 107.036514 260.760986 109.052353 16305.001953 109.062775 105.593719 109.069107 87.470047 109.246681 26.92794 110.03965 67.984077 110.225655 26.619976 117.069435 173.301453 118.051178 73.625313 120.056496 129.17334 120.080887 277.149536 122.041962 172.272293 130.077591 58.935925 131.084259 168.334839 133.040649 272.846588 133.05014 88.964828 141.042633 48.027813 144.066757 325.308838 145.040924 85.431602 145.102005 1614.091187 147.055313 139.736725 150.073334 83.694221 155.057266 159.955917 156.068237 3921.905518 156.082275 63.648254 157.078674 130.926697 158.083633 240.291519 159.057449 223.647018 160.063599 1646.134399 160.076843 93.898064 161.070633 1753.275391 171.055389 773.765747 171.075714 98.422371 173.072098 249.522476 182.047195 138.984238 183.056046 108.464745 184.063629 1569.86438 184.083939 83.525085 185.093689 93.952477 186.07959 3040.171143 198.066849 109.451477 198.074844 214.941254 198.089233 49.468487 199.050339 756.392639 201.06546 287.616669 210.044998 238.723587 212.083588 637.526184 213.058578 97.394669 213.08931 2263.398682 214.073212 508.037048 214.098007 319.961365 225.08223 59.24057 225.09108 438.867645 240.076996 603.996704 240.932709 25.869467 240.95636 25.810999 241.084732 28622.394531 241.104248 114.528648 241.469162 23.45318 241.535065 31.402855 242.050903 43.763321 242.116974 43.907913 242.127167 27.271851 242.516281 34.191963 242.713196 20.571827 242.961319 20.285288 243.021423 23.748016 243.075287 34.430199 243.160446 21.763634 243.281677 28.822571 254.092072 612.036194 254.135086 157.90889 255.100967 62.027653 304.146667 126.818512 330.122803 180.337997 331.131226 459.134033 495.220703 7599.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016270419 PEPMASS=314.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1191237-69-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16) INCHIAUX=BRDWIEOJOWJCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270419 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270419 SCANS=6614 61.028408 52.595966 135.067093 52.199539 147.06633 262.796265 161.047638 236.447403 173.084 29.279984 177.079025 28.83923 217.070343 110.112709 219.089142 62.440434 END IONS BEGIN IONS TITLE=CCMSLIB00016270420 PEPMASS=292.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1191237-69-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16) INCHIAUX=BRDWIEOJOWJCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270420 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270420 SCANS=6615 43.029137 151.558136 45.044785 327.9216 57.034554 60.14465 60.043728 14.29479 61.028896 46.157513 64.017761 99.622231 66.033646 62.003727 70.028351 46.646194 70.040436 55.188366 73.029678 31.389223 76.018181 57.946426 77.01239 22.312708 77.026237 111.327705 80.037132 93.127014 90.033813 67.284828 91.028603 220.370514 93.044708 193.840805 93.04892 31.392742 96.053719 33.427876 103.028915 161.630722 104.026268 42.225796 104.037064 401.812622 104.046638 67.670975 117.030441 43.019299 117.044556 61.880669 118.038887 174.81633 119.024147 1336.590088 120.056168 63.170811 121.038322 38.858402 121.043167 15.834246 128.024689 37.656521 130.040192 226.441254 134.058685 916.513794 134.06575 79.398224 136.049377 327.969299 137.033646 48.213394 145.050003 166.381165 146.029129 66.519279 146.035645 210.191574 147.067871 204.580368 156.042694 44.755207 161.046494 128.410492 163.062027 1090.959595 172.054596 38.363312 172.061813 313.216187 172.069275 19.422562 173.045349 122.049652 173.069809 817.617859 175.06189 72.131584 177.077347 21.64827 188.056244 180.369492 190.07193 424.825378 191.056015 186.926285 201.080215 42.849411 202.073135 107.425529 214.076065 47.962036 218.076431 20.538939 232.079773 45.4884 265.09021 186.678085 265.096069 114.52774 292.103729 1726.360107 292.119659 31.612417 293.10318 47.790916 END IONS BEGIN IONS TITLE=CCMSLIB00016270421 PEPMASS=338.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=famotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270421 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270421 SCANS=6616 43.029423 310.482239 44.979855 233.454895 54.034027 1529.40271 69.044777 395.604675 70.994957 2050.317139 71.060356 10336.557617 71.06839 161.196014 72.058533 129.909805 85.050606 495.476685 86.005951 914.785645 88.021111 135.063492 101.949829 170.969391 102.011131 840.434265 103.031036 100.836861 110.999542 198.647003 113.016846 16039.202148 114.015099 545.634033 126.012299 52.378056 138.011581 6714.327148 147.004379 1852.362549 154.999985 54.836861 155.038483 18213.726562 155.053391 71.545097 155.995514 66.0 171.998871 519.855286 179.963791 107.516129 189.026215 25163.060547 189.043381 83.253342 191.021545 420.951935 242.053787 130.892548 END IONS BEGIN IONS TITLE=CCMSLIB00016270422 PEPMASS=561.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sotorasib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1 INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3 INCHIAUX=NXQKSXLFSAEQCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270422 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270422 SCANS=6617 39.023426 35.464046 41.039299 83.69854 42.033733 185.28389 42.041851 35.119019 44.050087 152.015381 55.017902 510.175873 55.054287 264.063995 56.049843 419.321625 57.070885 38.573322 58.065479 263.824493 65.038429 85.589142 67.054031 517.844666 68.050049 82.222847 69.033676 275.636658 69.07045 148.072586 70.065559 94.601418 77.037842 128.022049 79.054504 233.838333 81.056152 29.835621 81.068924 167.824982 82.065048 517.744446 83.049004 94.854774 83.085899 84.213234 84.071999 51.730099 84.080788 2043.289062 85.076103 48.354897 91.054039 61.167938 92.048897 75.23288 93.057007 127.463234 93.070366 208.964539 94.064644 180.593109 95.048912 213.949173 96.044403 100.027542 96.080956 911.447021 97.075775 117.690437 98.059853 502.608765 98.08342 141.400955 101.107162 116.163872 106.065155 724.966248 106.070847 50.517239 107.08329 31.675505 108.080154 192.864929 109.065056 49.873531 110.059746 235.069153 110.096733 665.553528 112.076149 288.803284 117.056961 46.850529 118.06517 55.302662 119.073746 454.389801 122.059746 292.979614 124.076286 161.645752 127.08622 48.250065 132.082886 29.13364 133.078079 36.212959 134.08403 72.259186 134.096344 16786.693359 134.105896 62.234917 134.110825 107.062401 135.055252 40.014263 135.091125 166.399124 135.111908 34.636364 136.074417 107.100296 136.110031 50.271137 137.106293 123.410515 138.079544 51.388748 138.091156 5702.840332 138.102676 57.520935 139.087906 29.937399 150.090439 53.752708 153.102036 110.047394 155.117706 136.6185 160.077332 33.003181 276.05188 43.846012 276.058105 99.103447 291.067413 70.069901 315.065369 30.422077 317.084045 1224.91626 318.097778 34.063 324.096008 49.577637 325.101532 69.041977 328.11203 32.132793 331.093018 44.81282 331.101807 192.481049 351.107941 36.228683 364.124573 47.346783 366.141571 176.115189 367.098419 49.69912 368.155609 91.616081 374.141968 2355.013184 374.16391 34.947994 376.153748 49.059334 379.127869 86.435524 379.138733 44.016743 380.141235 29.534437 381.153107 113.121643 381.157623 52.325504 382.153687 69.378883 407.131714 583.812988 408.126465 43.673592 409.147064 2033.769653 409.180786 49.406422 410.134583 92.633064 410.144928 29.061762 428.152588 4365.84668 428.17569 49.109928 430.163696 29.461479 450.173065 139.167145 451.165253 29.926409 507.222839 46.004112 507.233978 212.358475 518.237305 70.380882 541.224426 44.583321 541.239624 72.019409 543.221313 45.984921 544.232178 61.903503 561.121826 31.624153 561.216492 119.426727 561.242065 26335.314453 561.264526 60.815502 561.271851 245.597977 562.206238 36.532188 562.292114 29.984613 564.279846 30.305031 END IONS BEGIN IONS TITLE=CCMSLIB00016270424 PEPMASS=428.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O INCHI=InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28) INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270424 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270424 SCANS=6619 91.054337 85.0 191.080505 158.0 192.257233 28.0 236.101761 70.0 319.912384 100.0 320.154694 395.889587 320.164185 272.110413 340.171356 95.0 366.206543 97.0 384.227448 390.25943 410.199127 108.0 428.214325 2653.871582 428.232025 132.0 428.514832 112.0 429.272705 46.0 430.207794 167.0 430.956696 23.0 434.112091 12.0 690.702698 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270426 PEPMASS=406.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O INCHI=InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28) INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270426 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270426 SCANS=6621 91.054413 14397.81543 91.064865 92.297012 124.075043 717.621399 142.086166 614.160339 159.112152 445.3591 169.096619 434.077087 176.142639 650.675354 232.132217 307.514801 249.162216 427.687683 END IONS BEGIN IONS TITLE=CCMSLIB00016270428 PEPMASS=501.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rilematovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270428 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270428 SCANS=6623 41.03849 414.774231 46.995716 145.917084 57.033657 894.90155 59.050812 93.554764 62.990055 293.726929 65.005486 945.037415 78.985703 151.139053 80.999969 106.257263 85.009918 101.902061 103.020485 60.915531 121.015579 113.46701 121.031738 10312.572266 121.04261 135.390411 122.030724 268.387787 137.015869 57.461212 142.06485 209.350601 154.063797 131.751801 155.072983 63.056858 164.023819 282.89267 168.081009 1200.144531 170.095963 2963.468994 170.114685 69.061241 171.806488 23.266146 177.034409 260.95282 178.042633 1167.708252 179.031494 54.786251 180.039139 263.517548 190.042053 189.733627 191.031113 78.822258 204.057266 1624.213623 205.065125 4224.904785 205.079575 121.315659 206.053635 215.484177 207.062332 789.692505 283.959869 33.896904 284.050842 43697.441406 284.070374 175.129166 284.551788 12.158416 285.344513 36.120743 285.553894 20.182743 285.775879 29.446869 286.0224 15.276646 286.047943 8892.745117 287.668701 16.412477 501.097656 301.148499 END IONS BEGIN IONS TITLE=CCMSLIB00016270429 PEPMASS=472.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06873600 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25) INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270429 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270429 SCANS=6624 41.037819 56.727989 53.038597 46.883453 55.054371 279.400574 56.049717 217.1586 68.048988 112.089264 79.054207 959.486633 81.069946 6106.833496 81.078674 110.936203 82.06543 918.222473 84.080498 7561.776367 84.092323 85.557014 108.011154 1942.959717 145.051178 60.071423 160.042709 190.630615 162.058121 2400.535889 164.054306 114.783844 193.052277 742.203552 205.052155 62.775188 213.059128 751.127991 354.102661 9910.083008 354.120972 43.035217 374.109467 8359.429688 376.120972 72.078041 434.166565 201.297897 454.171082 2170.101807 END IONS BEGIN IONS TITLE=CCMSLIB00016270430 PEPMASS=578.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL20266374 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39) INCHIAUX=HYBAKUMPISVZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270430 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270430 SCANS=6625 199.085236 110.463379 267.074707 86.302078 578.217834 229.43187 578.223816 91.967285 579.209412 17.984995 END IONS BEGIN IONS TITLE=CCMSLIB00016270431 PEPMASS=556.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL20266374 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1 INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39) INCHIAUX=HYBAKUMPISVZQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270431 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270431 SCANS=6626 44.049088 59.352386 56.053028 74.135818 57.057945 174.964447 58.065495 2488.157959 68.045372 19.76523 68.049255 59.762257 69.057762 303.061523 70.065277 830.526001 71.048698 178.943604 82.064804 908.914551 93.056068 75.326271 94.065102 106.001671 95.037033 41.291012 95.072517 77.802284 96.080261 1190.887695 96.090691 37.295544 104.050835 68.226524 105.057266 57.537148 107.028603 207.659958 109.052338 166.075943 117.057121 63.216034 118.064705 112.120651 119.071732 72.284485 122.060608 208.585037 131.072556 117.553001 132.044632 165.238129 133.052002 4540.09668 134.016754 69.459419 134.03978 7942.57666 134.059982 421.712494 134.068604 28.620117 145.046295 45.794975 145.052048 267.269012 145.087509 60.182995 146.06044 1157.084229 147.056213 78.93335 147.067703 9906.769531 147.082092 186.476974 147.088165 119.240311 148.059875 52.462379 148.606491 18.192135 159.06752 633.223633 173.083237 253.661194 175.050354 175.800888 175.084366 117.147087 176.056702 28.262562 177.08075 28.856867 178.106705 67.558311 189.097595 75.82869 189.103882 324.1604 190.110321 2162.975586 203.09697 49.212597 215.08168 1664.245972 217.099686 48.43964 233.09137 37.707733 245.093811 216.517761 267.093262 166.363785 281.108337 7477.195801 281.123688 61.305431 295.12262 137.28244 296.127716 45.285183 324.150879 37252.140625 324.173126 233.722885 325.129303 27.396204 325.418243 27.828201 325.510834 18.870686 325.713135 12.68653 326.144104 15.333858 326.233063 37.836102 326.62915 27.635651 556.236328 2785.43457 556.263428 11.555561 558.23645 57.78236 END IONS BEGIN IONS TITLE=CCMSLIB00016270432 PEPMASS=406.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=toremifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3 INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270432 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270432 SCANS=6627 42.033878 1345.482544 44.049587 5938.983887 44.054646 122.655937 46.06604 206.964233 56.049698 1385.003296 58.065334 499.900543 70.065071 5590.36084 72.080658 41736.640625 72.091461 233.786942 72.48674 50.102314 72.534897 25.556957 77.03846 210.690613 91.054108 987.516602 103.053734 281.200256 125.014038 65.529701 127.052216 118.613518 128.061005 147.995239 155.058044 99.278946 163.031006 455.986145 167.088898 138.199997 178.075958 88.717667 190.077576 362.883301 193.099884 160.756531 203.078827 124.188759 203.085083 262.46524 205.100006 1178.997681 207.081848 202.123901 209.094589 105.211075 219.115707 124.490112 242.105545 228.25502 254.110657 212.250595 256.121246 106.828339 269.129608 125.910515 270.135742 75.385078 281.131195 90.086517 283.087677 65.264107 285.127625 213.48819 285.136719 91.723831 297.12915 218.336639 325.158813 26.836422 361.136627 168.588699 406.193268 1994.947632 END IONS BEGIN IONS TITLE=CCMSLIB00016270433 PEPMASS=314.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=71079-08-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1 INCHI=InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19) INCHIAUX=XTKGXPFBKPYFDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270433 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270433 SCANS=6629 43.029251 233.938309 65.038452 103.467949 76.031052 401.878418 92.049057 381.42099 104.026672 448.244659 117.043533 253.938904 118.051064 1103.923828 120.044762 1758.513062 135.079803 732.619812 145.038849 2139.702881 165.070419 70.684319 314.112946 600.712585 END IONS BEGIN IONS TITLE=CCMSLIB00016270434 PEPMASS=294.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selgantolimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20) INCHIAUX=HTCJUBZBSJQWBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270434 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270434 SCANS=6630 45.033234 192.47435 53.038986 112.571655 55.054607 1071.16394 55.061798 71.003738 57.013641 131.524521 82.008698 197.878708 84.023979 75.939987 86.040276 27.162252 96.024551 122.148857 96.031509 19.837538 100.018593 32.674549 101.013748 121.450325 107.020912 59.913734 109.020172 977.926941 111.033493 83.801315 111.036606 203.360291 116.02314 90.948288 121.019066 822.39801 126.047218 79.97393 129.046234 68.08065 136.030487 8338.698242 136.039261 16.484583 137.027054 134.697021 138.046249 3512.043213 138.058289 102.997414 139.030487 43.424427 154.040543 1378.644409 162.990036 10.323066 163.029129 89.509064 163.041565 26007.828125 163.057846 180.177536 163.153107 27.806498 163.390594 29.149324 163.925049 17.677034 164.062317 42.302914 179.915573 20.15477 180.031479 10.659867 180.068222 73618.304688 180.083923 1062.11853 180.153717 13.619111 180.237213 42.593853 180.457397 52.816135 180.465881 69.595131 180.721481 28.031073 180.824707 25.141508 181.026047 14.758286 181.040192 10.694592 181.04982 150.222916 181.064438 32.532383 181.194489 22.189608 181.207489 20.885475 181.214798 20.182343 181.312531 12.370759 181.419739 18.318905 181.888855 17.424147 181.989639 12.931705 182.425934 12.616317 182.608078 18.890324 192.068253 68.509453 193.443329 14.193216 294.168884 98.369095 294.175049 209.697128 295.176544 94.312607 END IONS BEGIN IONS TITLE=CCMSLIB00016270435 PEPMASS=526.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selpercatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270435 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270435 SCANS=6631 42.034279 44.258762 53.039093 1050.130493 54.035061 44.814404 65.038139 111.135353 67.054794 427.832275 77.039032 30.122585 78.034363 56.555195 81.033478 77.590248 92.049309 61.814686 93.057236 122.655693 94.065147 1374.738892 95.047714 45.934212 122.060349 15592.883789 122.070229 101.71714 122.07531 75.546143 123.051109 14.52324 124.075546 44.335621 203.118698 76.584724 324.144775 293.142395 336.137207 30.919546 336.143341 75.527931 336.151337 34.473213 337.147522 36.596142 348.140961 49.324268 350.161499 61.977802 360.140137 30.446613 362.161194 23.296541 375.155731 19.786381 386.163727 30.091135 387.1633 24.135424 388.178436 564.387207 509.213593 53.293758 509.229553 99.652802 526.252075 55.785858 526.259155 308.884369 527.254822 71.382126 END IONS BEGIN IONS TITLE=CCMSLIB00016270436 PEPMASS=433.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NVR 3-778 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)CC2)c(F)cc1 INCHI=InChI=1S/C18H16F4N2O4S/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24/h1-2,7-9,12,25H,3-6H2,(H,23,26) INCHIAUX=KKMFSVNFPUPGCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270436 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270436 SCANS=6633 44.049633 89.541809 55.053555 31.918598 56.04903 207.350571 68.049431 97.3461 72.044502 245.3284 82.064453 61.616463 84.080643 53.201641 100.075233 94.690773 185.97879 21.374104 224.032394 138.812988 268.036499 262.624664 336.930786 11.795246 END IONS BEGIN IONS TITLE=CCMSLIB00016270437 PEPMASS=503.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LXH254 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270437 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270437 SCANS=6634 44.049812 2172.28833 45.034676 347.377289 70.064941 2171.766357 72.045151 300.024445 86.060097 409.628967 88.07579 4381.970703 111.055779 434.42041 127.05455 363.997742 144.081619 320.825775 146.021606 3349.256104 153.072083 107.81913 155.07814 118.086739 156.068939 80.318748 169.075928 123.292809 172.076508 391.306519 174.015671 6465.233887 199.084763 97.611557 213.102676 75.508522 214.111618 86.008896 223.111359 195.292053 241.120132 117.749435 267.138153 136.449234 326.09024 86.827278 327.122772 83.629356 344.094299 130.590256 354.082184 268.979767 355.1203 153.017044 356.094177 223.167725 367.116699 140.714584 372.090515 775.073608 379.132141 92.698296 388.115295 122.354347 397.123322 92.991104 398.111542 76.396591 413.121429 549.667786 415.137573 12791.581055 415.16153 39.121758 419.152679 635.262329 423.142578 145.89621 438.147827 48.638256 441.15451 3284.125 457.148804 901.03772 459.123505 119.249809 459.164978 70274.132812 459.189331 1221.033936 460.934235 77.801331 461.353241 26.301704 461.497498 42.077839 461.756561 14.422537 485.181091 1242.455688 503.190704 25555.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016270438 PEPMASS=475.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK3326595 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1 INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28) INCHIAUX=JLCCNYVTIWRPIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270438 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270438 SCANS=6635 21.756229 10.49393 95.462891 10.49393 172.111557 132.975128 189.141083 191.174423 458.233887 46.943146 475.243896 1081.658936 986.911133 10.50607 END IONS BEGIN IONS TITLE=CCMSLIB00016270439 PEPMASS=453.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK3326595 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1 INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28) INCHIAUX=JLCCNYVTIWRPIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270439 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270439 SCANS=6636 44.049862 58.913273 54.035061 81.540924 55.05444 518.559509 56.04985 1407.579224 57.032944 219.861603 67.028961 302.507751 67.055611 132.176224 68.049728 373.687653 72.04454 731.994568 82.064781 266.702087 84.08094 11358.645508 84.091675 51.042999 85.076645 98.183678 86.060493 574.337585 91.054031 409.649414 94.040466 303.439209 96.055618 454.152161 96.066238 69.994041 105.069847 1394.357056 115.053917 364.120728 117.069527 1055.881104 118.064537 159.527832 119.085587 847.547424 122.034561 372.789307 126.091286 7151.818359 126.115707 26.23156 129.070328 219.707336 130.064957 325.932465 131.085938 622.509705 134.096222 393.063965 139.06279 76.372406 140.045441 194.246094 143.084717 276.653625 146.096542 18788.132812 146.11232 217.451263 147.071365 31.324833 147.083649 28.36492 147.422394 15.641402 150.102249 134.851517 151.061539 1350.874878 157.085999 106.273445 158.095886 237.717804 158.105942 69.843292 160.112473 3137.703125 163.061554 277.310486 170.09639 882.417847 172.112503 11244.875 172.126556 105.61142 174.093475 221.76445 177.076782 379.416901 189.139359 5392.248535 190.122787 672.868591 193.069977 95.643547 195.086319 226.671738 205.135452 85.312759 207.105286 43.374847 219.124222 154.414093 221.140747 323.912048 233.128281 114.830917 249.131866 67.17244 264.146454 353.907562 265.122833 185.867798 265.134125 117.982628 276.14502 3041.698975 290.159851 265.799469 302.16095 2760.082275 304.15979 47.593155 306.157318 178.238403 306.197449 99.255676 320.172119 8061.738281 321.184784 43.641262 331.19101 78.416885 349.195679 269.61087 349.2052 93.978958 406.224243 77.260811 435.251007 6466.286621 435.277069 68.319939 436.235992 162.16684 451.242706 221.90271 453.261169 4285.970215 453.291626 150.930084 END IONS BEGIN IONS TITLE=CCMSLIB00016270440 PEPMASS=341.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tomivosertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2C(=O)NC3(CCCCC3)n2c(=O)c(Nc2ncnc(N)c2)c1 INCHI=InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21) INCHIAUX=HKTBYUWLRDZAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270440 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270440 SCANS=6637 45.044907 1281.626221 67.029854 848.999023 68.049629 295.613647 69.045906 70.511597 78.03363 630.480286 81.070038 142.609161 83.046944 87.988922 84.055725 367.048553 90.033913 135.052628 92.049141 234.28183 93.04483 278.859497 94.040245 272.032654 95.060272 1358.428345 95.068909 44.903889 96.055504 321.732605 96.073074 76.340172 98.096046 449.300354 105.043869 122.560616 106.029694 142.984238 110.059212 227.440247 117.045273 1128.625244 119.060226 760.736511 121.051369 459.161011 121.057175 82.725479 121.063026 170.753906 122.036026 99.681267 123.056961 40.901783 129.044312 126.84774 134.071136 1467.472534 135.056259 190.680054 135.090073 66.948334 144.055786 3638.963379 144.065109 97.852318 144.979797 16.417225 145.039642 84.816833 146.071823 149.962555 147.057922 92.474487 147.067749 145.437439 154.041092 130.920517 156.04332 100.399567 161.028229 18.783966 161.082291 5458.035645 162.066193 149.044357 171.0681 1035.472656 172.050034 457.66452 172.061752 98.090553 173.069794 850.521057 188.072937 34.239586 188.093094 12795.405273 188.102753 84.837303 188.988983 16.964911 189.077454 1335.366211 189.105743 92.393776 189.16391 23.102365 189.447006 15.929628 190.074936 54.395535 198.081268 130.532608 199.061661 646.309143 200.045166 591.073792 201.062225 86.188484 216.088074 27285.728516 216.103683 89.799522 216.108063 19.512245 216.952255 39.377205 216.977127 19.760874 218.055664 84.290741 218.185898 19.490673 244.08287 3676.36084 244.097885 54.921394 245.078445 85.229843 280.108246 59.790821 297.136566 40.090622 323.16333 59.925018 324.149109 208.781265 341.172821 1947.778687 341.1875 107.464005 END IONS BEGIN IONS TITLE=CCMSLIB00016270441 PEPMASS=444.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lanraplenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1 INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29) INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270441 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270441 SCANS=6638 42.034271 180.738693 56.049488 1278.535889 70.065536 470.108734 82.064621 180.33165 84.080589 5438.913086 104.051224 179.812454 106.065422 124.551132 112.075714 100.682297 114.090576 249.191986 118.064613 85.611961 119.073784 195.860352 130.065048 206.589539 132.066788 96.47332 132.080765 569.720215 144.081207 107.433914 147.093246 149.729187 159.093933 100.597008 188.132965 114.224937 228.096039 280.32782 303.123779 100.961601 316.128906 312.069305 329.124786 361.916351 331.139679 318.651489 342.13266 62.969078 343.140411 605.119507 345.158051 656.96582 355.143097 91.404007 357.155243 699.647522 370.152496 154.450897 371.17395 475.403992 385.174988 4372.771973 413.207306 371.553436 414.21463 3711.408936 415.056946 50.116207 444.114227 50.155621 444.225769 7468.229004 END IONS BEGIN IONS TITLE=CCMSLIB00016270442 PEPMASS=508.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remibrutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270442 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270442 SCANS=6639 55.017876 4333.338867 55.023952 92.198921 56.050434 156.830093 58.065334 4602.665527 58.072113 36.186295 111.743553 27.934919 111.91819 49.330261 111.938499 22.57402 111.990952 15.281379 112.014343 50.51981 112.039665 113.399704 112.053192 88.267715 112.058846 45.461044 112.075951 133585.5625 112.088791 2928.085938 112.137383 15.200416 112.375343 11.08856 112.382759 231.811905 112.388977 210.915817 112.469864 19.041815 112.523712 23.192148 112.536896 14.546051 112.584534 23.584099 112.621758 30.985634 112.64312 44.284595 112.671341 15.855772 112.690529 29.502892 112.721581 12.826639 112.73101 16.299913 112.744469 13.410324 112.755852 14.623549 112.767624 29.092674 112.798157 29.237185 112.818802 16.750801 112.824051 10.123412 112.891525 17.653627 112.992798 10.849582 113.002663 23.712128 113.046021 25.314907 113.054749 27.333847 113.16925 12.326877 113.358292 16.872311 113.426704 25.411388 113.688278 12.989958 113.697006 27.602371 113.968025 14.891809 114.074989 47.098789 114.267952 14.780885 END IONS BEGIN IONS TITLE=CCMSLIB00016270443 PEPMASS=530.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remibrutinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270443 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270443 SCANS=6640 55.018215 546.167175 55.022598 87.361649 56.04966 30.601433 58.065186 891.385681 58.072536 14.82939 111.907104 28.272495 111.98983 38.935509 112.050911 26.647322 112.059776 66.706726 112.075775 16052.739258 112.082458 146.647202 112.089256 110.07753 113.083755 29.123932 113.188301 15.99485 418.118469 36.12989 418.125671 54.162266 419.129028 604.32843 420.125244 76.44101 445.138336 37.184071 530.19696 244.100876 530.208801 17.096109 531.187805 37.026489 END IONS BEGIN IONS TITLE=CCMSLIB00016270444 PEPMASS=454.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06873600 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25) INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270444 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270444 SCANS=6641 53.038658 40.773289 55.054165 17.776508 79.054741 57.896847 81.070183 601.819946 82.064613 43.51593 84.080643 262.984375 108.011391 82.788719 160.044632 31.492174 162.059418 144.662506 193.049026 39.263466 207.067261 18.697365 213.058838 38.135124 223.094315 16.806219 354.094482 88.695244 354.102631 591.106323 355.112183 17.166468 374.089996 13.847372 374.107727 631.254822 375.117432 20.453144 376.103455 26.400309 435.169464 28.392473 454.169891 217.509384 END IONS BEGIN IONS TITLE=CCMSLIB00016270445 PEPMASS=459.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CC-90003 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1 INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31) INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270445 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270445 SCANS=6642 55.018131 5117.349121 56.049335 205.0 79.053131 175.421646 81.032372 174.890823 94.066284 69.421638 105.044281 79.738113 106.065201 439.202179 107.059875 489.365265 120.080399 492.632935 121.064018 138.744202 122.058578 193.111252 125.072159 428.75296 132.055588 105.23259 139.087158 2468.013428 140.067444 72.773491 147.058136 122.945412 149.059036 124.735077 149.06987 299.356964 157.076508 103.118294 159.092316 2742.81958 164.082077 2710.339844 173.108032 958.471008 177.075409 136.914047 195.066391 66.440849 222.085342 248.105164 241.086563 131.55307 242.089645 469.551208 247.079315 380.326569 267.086975 338.313446 269.065308 443.930389 281.084808 298.782806 281.097382 121.096046 283.081024 456.328094 296.100616 210.383224 301.092987 453.375366 309.095123 75.741158 335.16394 138.708817 343.138794 109.201218 346.156616 95.057625 349.11853 89.718903 365.151489 6921.029785 365.170959 181.013123 367.132294 1355.450195 375.126953 192.319519 377.152557 32.639027 381.146576 150.47319 385.158539 2241.066162 387.136749 2762.554443 397.161163 69.239632 401.149872 303.583588 403.160706 125.747238 405.113251 115.236595 405.165039 6475.59668 406.587708 74.434769 407.143494 1012.791321 417.166504 65.955498 419.16507 487.618408 427.149384 5424.75293 440.174774 260.604614 441.164764 2346.651611 459.174133 7065.992188 460.142151 53.859451 474.007721 10.539939 END IONS BEGIN IONS TITLE=CCMSLIB00016270446 PEPMASS=645.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-6620 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1 INCHI=InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33) INCHIAUX=YAAQYJCOIFNMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270446 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270446 SCANS=6643 41.038666 57.957085 71.048035 58.849846 83.04892 171.048721 90.054222 47.278412 161.0457 393.996674 189.076187 16.708349 200.047455 177.761215 216.087997 197.033661 216.099594 79.474403 224.031586 22.213591 243.086945 27.039457 261.099701 30.443907 272.068726 173.235748 288.096985 31.384613 288.109314 195.995773 318.074066 120.196655 331.139038 87.555252 340.144226 65.133278 358.135712 29.916388 358.150787 2172.301025 360.118927 186.784927 575.19928 87.465157 575.210876 29.013758 618.230774 49.709137 646.243713 137.748123 END IONS BEGIN IONS TITLE=CCMSLIB00016270447 PEPMASS=491.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IDH-305 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1 INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32) INCHIAUX=DCGDPJCUIKLTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270447 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270447 SCANS=6644 52.020023 40.017673 54.033546 17.273346 68.049683 226.882416 69.044479 204.569046 70.064919 282.850861 77.038284 150.04718 79.05426 53.366932 80.048752 91.147499 81.045052 281.636719 81.053108 62.045277 91.053764 51.053974 92.049484 49.006134 93.044548 154.572281 94.039902 737.582764 94.064163 199.582413 95.059654 47.734188 95.064026 57.440372 104.04985 92.834679 105.049995 59.902306 106.039757 106.706993 108.055832 98.238167 109.074677 48.814526 110.070831 2493.656494 110.076813 85.58773 110.087448 71.620735 111.028893 51.21983 111.065483 400.971375 117.056267 40.127922 117.065529 39.629623 119.061325 86.799934 121.050659 506.3302 121.076714 568.599854 122.071907 416.271515 123.066795 191.706223 134.069626 88.635735 135.065277 222.114487 136.087341 151.318817 137.045776 49.958004 137.092087 50.283573 140.04892 44.137032 141.058426 39.683083 141.081924 93.972839 142.077728 142.825623 143.072586 61.657974 146.071335 765.784058 147.063202 85.043945 147.068176 53.326263 148.074097 660.355713 161.083084 74.242653 162.090164 86.646828 163.097672 3660.494141 163.111694 115.603218 163.123367 22.304583 168.082382 42.275383 178.044785 54.200829 183.104218 226.63092 192.064056 61.653858 195.088608 47.909561 197.050293 59.044533 207.088135 492.506775 217.057434 169.697372 227.093796 12785.285156 227.105637 72.483009 227.114929 28.126877 246.088135 38.359192 263.079865 30.185438 265.032196 49.535973 265.069519 80.376442 265.094513 44326.046875 265.10437 24.58428 265.113678 382.980896 266.021149 16.181988 266.087738 33.707325 266.575073 19.507395 266.66095 15.880483 266.700531 12.710457 266.871307 10.901414 267.093781 77.503876 267.875458 21.991451 358.127716 112.523605 474.157379 49.212505 491.181854 5479.66748 491.203674 120.421432 491.230377 43.201332 491.331757 17.730459 493.18457 63.269928 END IONS BEGIN IONS TITLE=CCMSLIB00016270448 PEPMASS=330.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EIDD 2801 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20) INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270448 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270448 SCANS=6645 39.024921 191.710236 40.018642 39.438427 41.038708 345.762207 42.033718 344.501312 43.017742 107.493271 43.029369 88.397781 43.054218 770.126343 43.061752 25.125307 54.033546 90.298004 55.017838 471.130859 55.028778 2184.579834 56.012981 692.871887 56.024464 32.636456 57.04459 77.954964 58.027763 85.662529 58.052563 44.737114 66.021576 156.203552 67.028465 147.08136 68.012878 188.879745 68.019844 50.920158 68.036514 847.003662 68.099289 46.75354 69.007896 385.397186 69.020897 208.629425 69.033478 240.20607 69.050224 73.529854 69.992157 103.666336 70.028351 177.350876 71.013344 139.045456 71.024963 91.254105 82.009605 69.088425 82.028099 40.828865 82.039703 15831.739258 82.048065 232.013306 82.052574 50.391285 82.560898 10.560665 83.024109 866.820862 83.036972 196.088547 83.121819 19.862717 85.027649 94.160789 85.035072 37.78775 86.030838 51.871868 88.899254 27.910938 89.059868 209.992615 92.023247 15.899668 95.023315 260.101196 95.036339 28.074781 97.028114 716.109741 97.035011 70.180908 101.033005 150.100555 110.034569 6685.509766 110.048477 145.830566 111.018723 187.638504 111.034599 102.231186 111.042221 11727.375 111.04969 239.98999 111.055389 80.561195 111.655701 12.60341 111.954964 15.43901 112.026917 637.919983 112.039246 108.869629 115.038155 155.735413 127.841202 43.107311 128.024292 105.12233 128.045395 68873.828125 128.058609 481.989563 128.374496 41.396721 128.381622 25.655661 128.621078 14.494565 128.672806 10.311044 128.684326 29.813951 128.748138 30.827925 128.756226 26.599958 128.778381 32.982189 128.788681 18.893875 128.847397 22.840908 128.97702 27.325764 128.995773 15.378175 129.043259 416.463623 129.145462 17.308363 129.16449 12.802776 129.272171 12.785759 129.323685 12.334213 129.339142 15.014692 129.549896 21.161549 129.678299 19.166216 END IONS BEGIN IONS TITLE=CCMSLIB00016270449 PEPMASS=314.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=71079-08-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1 INCHI=InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19) INCHIAUX=XTKGXPFBKPYFDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270449 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270449 SCANS=6646 39.022892 57.669662 42.020668 62.650864 43.02932 1685.399414 43.034245 107.575974 50.014816 253.707947 63.0229 547.670593 63.027119 13.173685 64.019424 44.225906 65.038658 1351.561035 65.044617 132.6604 76.030563 3497.353516 77.025642 28.183237 77.041237 34.821583 78.033371 185.8992 79.054237 2747.287598 81.032364 21.68342 89.038498 2222.033691 90.033562 9422.948242 90.044495 190.676224 91.040405 877.911865 92.049294 6680.394531 92.053802 133.522659 92.061096 26.476635 93.034248 84.720039 93.045555 68.659142 93.069054 162.712296 94.064354 133.68512 95.049469 43.427444 104.02565 3986.990967 104.038635 179.812546 106.064697 199.545975 107.049149 720.153992 115.054665 68.469292 117.044632 5522.598145 117.056564 118.24617 118.034637 40.753143 118.043282 97.642288 118.052429 17319.638672 118.062111 106.336502 118.212906 27.888002 119.035767 388.792603 119.047379 120.334106 119.225998 17.913166 120.04406 20923.091797 120.051788 170.100281 121.039421 79.896957 121.086594 17.128134 121.635536 11.855114 128.061981 121.731331 134.072128 205.551422 135.044769 378.335022 135.055176 557.284241 135.078857 13804.889648 135.090836 120.763916 141.066986 27.730268 144.9543 52.433372 144.975632 50.890331 145.039581 32275.917969 145.051453 1544.980103 145.068665 28.440638 145.39682 14.540827 145.416046 14.614744 145.420746 12.90848 145.662079 21.059401 152.058167 50.845524 153.067703 73.482529 154.078018 56.967674 162.066818 2171.770508 162.079056 25.293613 163.04921 241.113068 165.067932 145.540863 166.065231 51.973595 166.073334 29.675606 167.073486 197.982407 168.054657 55.543297 169.089355 227.315048 180.077194 126.527344 181.065765 139.583099 182.072693 90.270447 182.097748 389.590027 228.102844 81.091759 255.063583 69.290062 270.125793 137.25351 296.104828 139.890076 297.106354 26.335299 314.113312 10413.976562 314.132904 151.037628 314.161438 16.657763 315.153259 55.968117 316.841217 12.887108 END IONS BEGIN IONS TITLE=CCMSLIB00016270450 PEPMASS=381.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-7648 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270450 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270450 SCANS=6647 39.023289 115.790939 41.038364 202.711884 42.033936 280.113953 43.018047 768.973145 43.02911 75.89959 53.038433 315.615051 55.054085 2420.953369 57.070251 474.575409 65.037781 73.909004 67.053917 1425.719116 68.023308 73.570793 68.04924 659.75 69.044235 142.370255 71.060181 93.601913 77.039383 77.532074 78.034126 737.599915 80.048737 468.096985 81.044487 465.169312 81.055832 98.544487 82.039345 166.338272 83.058792 80.682236 85.064346 254.898071 90.035576 72.518257 92.04985 113.254677 93.043579 90.023766 94.040009 989.310181 94.06469 267.650055 95.023087 144.524384 95.048164 84.406792 95.060432 2776.094971 95.067207 111.614967 96.055351 189.825287 97.039192 76.666473 104.049095 188.843872 105.044495 766.092529 106.039345 74.358086 107.046776 375.760986 107.060005 1194.673706 110.034805 243.996124 111.055305 379.193481 114.065887 171.723633 119.060829 103.398125 120.055611 346.670197 121.050705 599.04425 121.061478 127.788734 122.035538 146.977753 122.070892 3260.342529 123.030663 123.702682 124.049515 142.643692 132.055557 1503.170532 133.050949 233.289337 134.070938 700.790466 135.066299 290.652466 137.044968 939.264465 139.061081 335.002167 140.061707 71.000595 147.06514 160.956039 148.073914 475.923798 149.045471 5273.100098 150.05249 650.071106 150.060257 68.403816 150.0672 156.135132 150.077576 95.921494 157.050354 103.784042 158.056107 116.408798 159.067169 478.04425 161.0793 77.760399 163.060974 557.712036 164.055725 708.570679 165.06427 846.13208 167.05574 1728.404053 173.069839 72.329407 173.083344 76.98539 174.076538 654.323364 176.056992 156.694138 184.063492 300.692139 185.067673 184.239471 186.077713 191.189041 190.073105 155.638031 191.066498 527.448425 199.072601 225.218292 200.093735 94.588287 202.072662 286.072083 212.082443 76.208946 216.086639 225.140472 225.091125 127.586174 227.076294 161.436172 228.075439 110.12944 228.089478 165.806 229.096298 116.596008 230.091843 109.427185 237.086487 77.605835 239.087265 114.70153 240.088699 190.800629 241.096054 489.45401 242.103149 654.127808 243.094177 98.128593 243.110397 144.26622 253.083069 706.829468 254.115158 495.559082 255.098618 1292.293091 267.112396 101.045044 270.109497 2593.616699 270.123657 76.171928 271.096771 167.78389 280.09433 416.533447 281.086853 120.240112 281.124146 193.092728 281.130554 79.513847 282.108643 143.882767 296.109863 74.038109 297.077911 71.063728 297.090637 85.113861 297.121338 74465.882812 297.141449 1503.030762 297.620819 97.009323 309.120361 8616.671875 323.132812 67.814934 323.139832 169.266006 327.132996 669.442078 335.141724 121.223541 351.167542 1935.839355 363.172333 138.773682 381.178345 13406.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016270451 PEPMASS=398.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK3145095 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1 INCHI=InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27) INCHIAUX=ATQAGKAMBISZQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270451 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270451 SCANS=6648 52.018036 876.947632 52.025501 49.623985 55.004753 10.193299 55.029331 96.251999 69.008583 955.560425 75.022812 54.149773 77.038658 86.376457 79.028847 141.221146 79.054688 50.847828 80.013168 692.931274 82.040337 336.932892 91.054024 2003.625122 91.061752 46.659317 92.069168 25.409975 101.038956 60.961456 103.053726 80.718391 115.035446 43.221481 116.04908 36.000847 118.064919 257.666351 121.044075 1007.847778 122.053688 15.877676 125.046791 40.707031 127.035454 241.72702 128.049973 176.302139 130.064835 13.630483 133.044922 80.942261 134.039124 125.144379 140.03093 98.949158 141.05127 793.960388 142.045425 190.200027 146.038376 30.558277 148.055359 4033.004395 148.067322 101.65815 148.079315 55.05109 151.035614 546.163574 152.029755 141.085236 153.03862 1466.287109 153.049744 164.320465 153.054901 12.432797 154.046021 4166.598633 155.056244 20.855988 160.085159 49.045879 160.089645 276.941132 166.047012 189.791367 166.051071 16.084974 168.016632 33.0495 168.025681 357.824219 168.031448 84.908791 168.049271 68.19017 168.062027 32319.460938 168.076263 130.157089 168.083466 29.042185 168.145599 10.171251 168.189545 11.84229 168.832077 18.774168 168.976807 28.853594 169.052536 14.921247 169.075211 21.718159 169.784973 19.663977 178.046509 429.813049 185.082733 534.22467 186.032455 22.334059 186.05545 30.970512 186.066025 11413.083984 186.075974 50.924702 187.033936 17.896576 187.061691 46.917469 187.078049 50.471233 187.13298 16.863714 193.05957 43.688641 196.056885 2084.919678 203.093033 9234.490234 203.108719 120.985313 203.736603 16.295595 203.934494 14.843104 204.076767 2425.455811 204.105881 63.150543 204.243683 14.263866 213.082397 50.369816 221.053085 61.665817 325.127594 48.586475 352.137939 1745.973877 353.128143 30.752625 380.133179 76.211884 381.134216 67.73835 398.144104 286.658264 END IONS BEGIN IONS TITLE=CCMSLIB00016270452 PEPMASS=589.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4083126 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30) INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270452 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270452 SCANS=6649 43.054176 1345.572144 44.049603 6087.589844 45.045834 107.156105 55.017792 195.245758 67.017784 1007.701721 71.08503 1233.162354 73.027855 328.799103 77.037621 197.463684 80.04847 125.630585 90.054337 1388.843994 95.048492 754.550354 98.06076 657.471497 98.985672 176.744995 103.056068 119.408035 105.044662 295.236511 106.005211 379.765106 120.056236 104.370956 121.064262 1433.010986 124.016098 654.426636 131.049454 205.749619 133.038528 81.284378 135.066162 1166.042236 147.065796 4380.921875 148.243805 12.874807 160.132248 182.245758 165.010315 236.853195 172.062454 390.335419 172.071991 102.842354 173.082855 689.606201 174.06488 158.684708 175.062256 2639.343994 178.02507 316.735748 182.036301 305.893402 183.020721 790.019165 196.039963 235.503189 200.047348 40379.828125 200.062653 401.945709 200.785645 19.343124 201.029892 497.03717 201.07579 173.129593 201.106293 27.344666 201.140625 14.500771 201.999405 45.749615 202.072205 11627.946289 202.087708 165.488937 210.082169 81.720245 211.015396 189.001541 228.04277 288.374023 229.025543 2374.315918 229.072495 13077.707031 246.052536 7947.333496 254.057907 2065.481201 256.082947 867.312683 272.06839 16458.695312 272.081299 102.256676 274.093079 4228.541016 300.062805 2131.739502 318.074036 8051.401367 370.142395 196.46524 371.147369 137.001541 388.154236 747.777527 656.342163 34.754238 END IONS BEGIN IONS TITLE=CCMSLIB00016270453 PEPMASS=434.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alicapistat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31) INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270453 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270453 SCANS=6650 65.038834 72.550407 91.05394 1923.838623 91.059647 64.541443 174.09111 107.265579 END IONS BEGIN IONS TITLE=CCMSLIB00016270454 PEPMASS=543.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-2402234 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(OC(C)C(F)(F)F)c2)c1=O INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33) INCHIAUX=KNVJMHHAXCPZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270454 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270454 SCANS=6651 446.05719 16.122902 448.050934 22.988255 543.076782 46.531269 543.084473 46.972111 END IONS BEGIN IONS TITLE=CCMSLIB00016270455 PEPMASS=393.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-041 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26) INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270455 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270455 SCANS=6652 44.049686 180.263962 46.633331 29.910204 51.022499 368.198212 57.04422 174.034546 58.028416 1490.257812 58.038723 89.791611 68.994865 1335.508667 77.03849 11709.970703 77.046089 59.374363 77.703369 14.582139 92.048431 107.465157 93.032524 71.919472 95.049095 692.977539 97.044983 676.453308 101.037926 175.918518 102.045921 1169.541138 103.024216 116.323975 103.054054 52418.753906 103.066307 518.562927 103.072205 35.212688 103.136993 19.981293 103.349754 38.141605 103.68428 38.401966 103.91613 13.022981 104.0327 20.431215 104.049232 116.59037 105.033035 713.387451 105.037987 56.357918 105.045074 587.951233 107.047935 441.516174 120.04464 1079.243408 121.028069 4772.326172 121.036125 250.30101 121.064369 350.232025 123.060463 5196.061035 123.068787 78.884521 123.074684 19.140728 129.044968 61.310452 131.059235 451.773712 132.044296 4105.551758 132.055069 84.576126 148.0401 124.950287 149.039886 1051.124512 149.070602 552.382263 150.054123 222.32724 163.034668 103.578621 169.045547 509.429749 177.065964 1134.680908 178.073532 110.603615 187.03656 77.410568 189.052383 26858.025391 189.069061 115.411827 189.728394 11.423273 END IONS BEGIN IONS TITLE=CCMSLIB00016270456 PEPMASS=415.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-041 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26) INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270456 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270456 SCANS=6653 103.054276 39.475941 311.060516 116.405823 388.098114 16.382204 416.105133 20.452509 END IONS BEGIN IONS TITLE=CCMSLIB00016270458 PEPMASS=492.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABBV-744 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1 INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33) INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270458 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270458 SCANS=6655 39.022812 120.166885 41.038731 115.551147 42.033321 142.515503 43.017612 494.180908 44.012684 114.122673 56.049301 107.952591 59.049091 15057.635742 59.058399 200.474472 77.038635 328.374725 80.0485 229.645828 91.0541 234.378555 92.048553 247.060379 94.028061 196.783691 105.033127 208.798599 109.045151 229.032028 111.06218 121.130898 115.054451 137.342484 119.061073 140.984146 122.02359 152.8647 123.059937 646.18042 129.070496 134.86763 131.072815 146.828171 134.059189 131.67247 135.056412 287.998627 135.078461 225.865616 137.073349 404.590271 139.055237 886.122742 145.065796 371.062256 147.054657 694.031677 147.080688 126.495972 155.083664 120.793213 158.093903 189.676468 161.072556 218.755356 163.050583 115.017929 174.092255 334.384521 176.109055 131.79747 186.071579 319.451782 186.093979 153.078506 192.101654 218.901566 194.119659 286.352234 199.077881 120.124413 209.070374 252.085617 214.066071 991.853333 222.0784 99.792213 224.087067 104.456184 227.096039 107.8909 234.084869 111.115227 235.085236 107.728821 236.092209 111.786545 247.084793 113.004074 254.099075 203.910843 261.100739 308.842072 262.109894 458.117188 263.118317 104.413696 264.124084 126.813477 274.103882 133.503799 275.117584 629.819519 276.120026 1027.342041 278.105835 321.984833 279.114685 132.290482 280.11441 105.78875 283.086395 221.778763 283.094391 172.893936 289.093292 131.091202 290.105469 410.66983 291.107178 104.648682 296.103271 145.648117 302.093475 134.325104 304.112183 189.003967 305.090576 99.849731 308.116516 96.933327 314.138214 201.697052 316.149628 3781.549561 319.106506 113.157845 321.104706 306.153412 327.108337 144.785553 329.12088 249.116745 332.14505 288.302368 333.140106 850.983276 335.161835 225.71582 342.131653 323.470825 343.132324 159.585037 344.144623 540.353455 346.110992 395.124084 347.117096 184.024933 347.134613 96.740829 359.120544 156.364883 360.129486 336.489014 360.138458 748.766235 361.13501 4646.42334 370.120209 197.058655 371.12326 275.701782 372.124634 138.203751 373.170624 2469.453857 378.1521 141.071915 379.145752 344.748779 381.16449 153.422241 386.143829 853.162781 389.129364 722.048218 391.182587 612.608826 401.16571 5749.01709 403.182129 6173.730469 404.151672 403.163574 419.178192 2517.503418 421.192657 2774.661133 428.175751 334.212006 428.882233 98.238396 429.161835 92434.554688 429.186218 2250.954834 430.147461 517.553223 431.186646 129.096832 446.185608 185.170013 447.17215 65836.148438 447.197083 838.364441 449.202515 106.828789 456.207062 303.629547 465.183899 954.967468 474.219086 10641.694336 492.230621 184.138138 END IONS BEGIN IONS TITLE=CCMSLIB00016270459 PEPMASS=422.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD8329 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 INCHI=InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31) INCHIAUX=XWBXJBSVYVJAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270459 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270459 SCANS=6656 41.038967 379.492065 55.053902 473.871216 57.069782 2957.711914 65.038651 345.83432 67.054054 10195.525391 67.061996 100.58683 69.07019 1258.845947 70.029037 409.988434 77.038399 1035.383301 79.054207 7416.172852 80.198631 22.858175 81.069916 2809.704102 81.074989 308.306091 84.079758 99.877716 91.054016 1973.059448 93.069801 13118.980469 95.061546 119.411003 104.048973 97.044144 105.069466 361.981201 107.08564 7663.868164 118.064438 187.636047 121.028122 318.416077 135.116943 24464.509766 144.04248 199.997833 145.074509 243.848785 148.039246 13245.477539 148.05426 239.682343 149.034531 428.963104 150.127823 978.065186 160.113892 101.858177 172.039719 59.271343 188.035339 219.81694 189.066086 1095.963135 204.101425 1156.91748 215.047287 164.819107 230.104858 96.767731 245.128448 2793.172363 271.107422 2508.307129 288.134735 5545.726562 422.244202 47147.296875 422.268799 472.678009 422.841736 36.87048 424.490417 30.445007 END IONS BEGIN IONS TITLE=CCMSLIB00016270460 PEPMASS=583.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP6432 free acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1 INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31) INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270460 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270460 SCANS=6657 458.151062 5137.337402 476.137268 49.159931 476.160339 1974.635132 477.378387 15.28582 478.150787 166.297058 END IONS BEGIN IONS TITLE=CCMSLIB00016270461 PEPMASS=598.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elexacaftor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1 INCHI=InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37) INCHIAUX=MVRHVFSOIWFBTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270461 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270461 SCANS=6658 35.393387 95.318726 39.021019 108.248657 41.039017 366.240479 55.0438 59.647171 55.054283 11428.775391 55.063831 104.680771 57.070675 220.420853 67.053909 975.911316 69.069679 3762.557129 69.078171 47.628071 77.03891 135.627594 81.072464 83.750565 83.0868 117.253868 85.044235 83.321251 93.069382 329.699188 95.085205 5330.78418 95.094048 160.868744 97.075485 834.16449 97.100853 11578.709961 97.107391 143.060913 98.151253 25.627834 109.100922 108.336914 110.095634 33.770565 111.053986 109.442055 123.080284 109.583054 125.097778 76.935982 148.129089 55.568874 158.034042 72.163742 159.023544 844.938721 189.079437 96.817482 202.072662 169.655167 205.071899 1152.929077 214.071716 289.048218 268.126068 138.529099 299.14859 311.186493 313.12674 189.035507 326.122986 1413.647583 326.135254 48.253731 327.106293 1335.881226 329.122589 4663.869629 330.511292 24.830925 338.122833 1749.723877 339.105133 465.010773 341.120667 246.969482 353.164001 42.354153 354.113037 62.82513 355.122192 127.598907 356.130096 238.756256 365.159241 311.319733 367.138062 403.793274 381.15152 46.508739 389.049377 30.841442 395.204773 870.247803 405.187592 529.345886 406.074188 325.214478 421.181671 181.282516 422.170959 41.60014 422.216034 20606.384766 423.176208 126.773453 423.19986 12074.996094 423.247742 39.352055 438.210938 216.607315 485.118866 380.203735 502.173706 1167.642456 595.381531 472.784729 597.386719 220.855438 597.400452 72.510361 598.240967 2383.454834 END IONS BEGIN IONS TITLE=CCMSLIB00016270462 PEPMASS=691.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=STING-Inducer-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(O)(=S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1 INCHI=InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26) INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270462 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270462 SCANS=6659 69.035973 139.986023 97.028564 1199.750854 113.003693 47.064335 119.036041 201.185852 136.033829 36.378407 136.061844 7195.165527 137.05658 32.582821 192.969162 171.163071 232.077255 61.166824 250.092621 869.434082 312.048065 581.288757 312.055237 71.865944 328.026978 1242.729126 328.041779 84.687965 346.037323 562.914062 423.969818 791.390625 460.075531 93.310333 507.994568 77.638466 523.022949 41.703762 556.008606 1023.448792 556.021484 19.842466 561.13446 51.894424 595.119995 113.634438 END IONS BEGIN IONS TITLE=CCMSLIB00016270463 PEPMASS=391.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tucidinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29) INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270463 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270463 SCANS=6660 77.038368 774.881165 78.034363 251.211502 79.053719 180.294968 89.038734 1266.569702 90.047165 100.555931 104.049454 6276.293945 105.033508 1078.095093 105.045158 26.644245 105.051086 33.296494 106.06501 1188.159058 107.050003 142.635773 116.049103 179.05928 118.041283 89.463814 125.051582 75.375725 131.06102 63.103722 132.044235 21677.662109 132.058945 46.773804 132.187332 67.533089 133.040344 116.741028 133.842682 17.292288 134.059982 1944.974854 136.684235 35.541767 160.037613 94.904312 192.078278 15.513709 193.085632 40.196236 194.09758 64.932838 209.107407 56.282715 210.089691 66.137604 223.084244 67.628456 225.082657 450.201508 236.094055 46.571564 237.102676 421.731171 264.864685 17.408052 265.097198 17444.785156 265.116669 94.886383 265.441742 20.522728 266.348572 24.191545 END IONS BEGIN IONS TITLE=CCMSLIB00016270464 PEPMASS=454.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTRX-335140 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270464 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270464 SCANS=6661 42.033756 68.235077 55.054413 345.194427 65.038918 37.186317 67.054306 129.570084 140.106552 174.361725 148.054001 71.36412 160.057816 51.501022 161.074448 110.976379 186.070755 16.914675 188.087982 247.060242 203.097137 73.69751 216.08255 166.813751 230.107788 191.941315 231.091263 44.676418 243.080338 329.575867 243.091934 438.244263 243.116272 261.704376 258.10379 5112.803711 258.121613 80.115868 269.109528 74.905273 271.107239 38.107742 279.12674 92.522835 284.118469 214.447678 284.128082 56.093933 287.127197 147.611252 287.132629 115.487869 297.127716 80.460716 297.140381 627.466431 299.130066 12263.44043 299.15036 28.562279 299.160126 23.553804 312.14743 39.082432 312.152252 600.332092 313.14502 45.948822 353.177765 4330.36084 354.170044 23.748528 454.262207 286.261353 END IONS BEGIN IONS TITLE=CCMSLIB00016270465 PEPMASS=508.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABX-1431 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(N3CCCC3)cc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270465 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270465 SCANS=6662 117.056587 233.807388 166.044388 151.77652 228.09964 7722.555664 END IONS BEGIN IONS TITLE=CCMSLIB00016270466 PEPMASS=292.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1191237-69-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16) INCHIAUX=BRDWIEOJOWJCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270466 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270466 SCANS=6663 43.029045 113.394409 45.04459 252.843094 57.033504 42.277828 61.02993 74.231712 64.017891 46.138218 66.033943 111.815147 71.012222 55.560612 73.028824 48.347012 76.018478 140.987061 80.036407 54.876926 80.050842 38.724663 81.04438 202.382797 82.02935 70.815132 90.033325 126.694733 91.028946 182.021408 92.037392 211.692459 100.018356 49.916405 103.029671 128.576096 106.028999 77.152199 107.045891 51.113697 117.032692 49.544304 118.039925 198.924805 119.024139 1109.472046 119.040291 30.560749 120.055962 27.469465 129.035156 55.250214 130.039307 251.195816 134.058273 736.109497 134.063599 108.562355 136.049408 246.152115 145.052658 174.83226 146.035583 122.314209 156.043671 72.592018 160.050552 16.291613 161.044556 44.527309 163.061401 879.16803 163.0802 14.741601 172.061829 515.85907 173.04425 173.218353 173.062485 43.463734 173.082748 19.284056 175.060654 43.625168 177.077621 39.782108 188.055771 188.823074 189.06308 52.488152 190.071457 234.268539 191.056198 311.467621 200.056091 24.90723 202.070663 129.82547 214.074677 48.673943 232.082275 12.972198 265.091797 326.17334 265.101196 41.438274 292.103821 1182.882202 END IONS BEGIN IONS TITLE=CCMSLIB00016270467 PEPMASS=376.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LML134 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3 INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270467 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270467 SCANS=6664 39.023994 164.358078 39.02438 102.495842 42.034077 1610.112183 43.029091 584.465027 44.049496 257.042236 53.038696 625.733276 54.033699 98.054611 55.041481 83.59729 55.054451 17171.664062 55.06218 113.548065 56.049492 460.870361 59.06115 88.848015 66.033684 294.864807 67.041672 461.670868 67.054161 574.918762 68.049698 2225.25 69.045044 147.481308 69.069824 141.477219 70.028557 116.766609 70.06562 505.896088 71.060722 100.007187 78.034126 82.674973 79.05471 376.027954 80.013428 1254.325806 80.049942 780.009644 81.0448 368.593475 82.02948 295.175415 82.065063 1485.892578 83.036827 113.188362 83.059929 390.538788 84.080849 752.747864 87.091377 1042.731445 91.053543 116.407204 92.048012 80.162209 93.045006 475.678345 93.05648 647.413513 94.028091 489.53772 94.053131 128.506454 94.065041 552.448608 95.032936 206.718979 95.061111 167.104584 96.030113 100.643921 96.043983 2394.053711 96.055466 150.545166 96.06311 72.586494 96.081184 1423.487427 97.039505 2722.249023 98.096062 174.457581 99.092262 1672.312378 106.065369 372.674377 107.049362 156.115982 107.060631 514.114014 108.055367 850.717896 108.06691 220.528061 108.081413 285.473022 109.03933 1197.875732 109.046516 146.747269 109.074554 222.999924 110.071388 1833.157959 111.055336 16014.707031 112.111168 94.768196 113.0718 91.235115 113.109024 176.227066 120.044159 164.227798 120.080765 527.792419 121.03936 551.136658 121.051743 1090.127563 121.088974 466.038025 122.069336 245.883102 122.094627 258.979828 123.092224 81.422272 124.051849 141.144745 125.05584 106.07299 126.065956 283.85379 132.043991 193.366684 133.039139 222.933502 133.075806 182.863647 134.05838 226.500488 135.056564 992.616577 135.091507 266.333099 136.050598 2418.812012 136.069138 78.087746 136.075714 150.809738 136.085739 211.36586 136.094055 133.374313 137.810303 98.533058 137.917313 81.277084 138.008957 174.26387 138.050644 194.071518 138.066635 147027.703125 138.080658 2302.793213 138.407898 206.170715 138.414886 147.523529 139.064102 834.835571 141.139008 5253.036621 143.080826 125.760086 146.059067 220.940628 147.054794 94.942062 147.090515 104.170952 148.062973 266.692444 148.077133 334.935181 149.070053 277.220306 149.082565 379.766388 149.094376 89.470306 150.067383 453.307678 150.074066 144.582138 150.089935 313.145355 150.099014 121.406776 151.072845 136.743301 161.070953 383.707886 163.086243 1692.988403 164.081909 12050.848633 164.093369 337.899689 164.114868 155.90976 167.118805 284.662964 177.090408 1003.441589 185.128235 1688.908081 185.156311 72.775276 190.098343 249.56955 192.113373 62064.535156 192.130646 607.658508 194.111786 84.997574 376.235229 816.483948 376.253479 98.111069 END IONS BEGIN IONS TITLE=CCMSLIB00016270468 PEPMASS=473.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3 INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270468 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270468 SCANS=6665 42.034115 66.588959 67.05394 100.618744 69.044235 572.314758 69.050987 53.791275 70.064735 198.44252 80.04895 273.69928 82.065865 327.806549 84.055016 105.722923 94.065773 160.797714 109.075928 350.828827 111.091087 70.814758 116.049278 426.317444 121.051201 117.565834 121.076469 276.276611 122.031235 97.064827 122.070137 46.809692 123.068161 223.764587 125.083382 218.345245 137.082672 944.786804 139.061127 130.249542 139.09996 49.072853 144.067688 286.1492 149.071732 324.34613 151.060455 155.114441 151.097595 26.029785 153.077744 430.944122 157.076294 374.506927 158.084015 1979.268921 159.096573 63.753666 163.097534 140.292328 165.076157 646.731201 171.078491 103.231728 175.062912 69.363876 177.113968 393.085236 194.066696 138.339859 194.138412 125.543945 199.075974 101.954247 200.081436 393.473633 201.111359 71.460327 203.116013 64.652252 204.101196 105.139915 205.108459 905.164062 208.083481 219.523605 222.136765 148.05658 229.109802 80.745766 236.10936 40.169395 246.098083 319.320374 257.137604 71.862785 263.124817 1258.526489 274.167633 79.374756 335.122589 171.922943 336.132782 720.177612 349.140167 322.880371 350.136169 1425.397095 351.144196 2627.845947 352.136871 125.008553 363.144257 323.387177 364.152008 3562.756104 374.134308 81.450165 374.142914 34.536034 375.146423 894.869385 377.157745 221.842224 378.16806 246.434601 386.147217 156.867447 388.15332 110.687569 390.162445 50.166809 390.176178 119.080429 391.15863 75.226631 393.192139 631.417297 402.16748 448.318085 403.17572 5421.226562 404.227814 55.316422 416.219452 41.851994 419.194244 281.341156 420.202057 10451.75 420.227234 52.711582 422.198395 140.203445 456.207733 166.237366 456.228638 71.965889 473.24176 1580.829834 END IONS BEGIN IONS TITLE=CCMSLIB00016270469 PEPMASS=495.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linagliptin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3 INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270469 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270469 SCANS=6666 372.120422 81.092621 373.124695 140.764465 386.130096 146.171341 415.170563 64.235146 426.17041 46.766026 442.18399 720.141968 END IONS BEGIN IONS TITLE=CCMSLIB00016270470 PEPMASS=422.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=colchicine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270470 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270470 SCANS=6667 350.135803 48.284405 379.135529 97.892731 394.160583 68.062309 394.171722 49.539997 422.157135 281.439484 END IONS BEGIN IONS TITLE=CCMSLIB00016270471 PEPMASS=400.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=colchicine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270471 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270471 SCANS=6668 43.018723 153.058136 44.049698 56.122219 55.018055 74.263435 56.049629 53.908028 57.033501 58.12727 70.02887 212.87561 72.045654 60.797596 84.043076 54.147324 86.059067 44.725613 103.053307 73.257515 121.066429 79.470238 125.059898 48.54076 133.05098 54.204536 135.031509 40.371532 137.054047 57.596252 137.059692 182.261871 146.067963 46.268486 148.07634 61.617989 150.056534 244.505493 152.070557 122.351601 162.065918 43.907028 165.068268 49.31361 165.078445 39.590088 167.067215 39.730003 176.071655 73.213905 176.084335 85.105469 177.056015 56.523022 179.073074 63.002689 181.063263 45.979824 181.088074 172.927094 181.101852 50.200974 188.071289 61.250385 193.088425 39.926895 198.067078 57.279991 203.09465 56.696072 205.086517 44.997566 207.084656 66.937729 207.102051 194.727631 209.096466 92.073898 213.090118 60.839867 219.083939 83.691856 223.077744 43.97813 227.069656 47.96999 234.105698 57.884144 234.113571 159.943848 235.076294 61.564869 237.074158 47.707966 237.092773 110.517593 239.105438 150.546509 242.091934 101.126541 246.091705 57.76416 247.074188 40.862309 248.080002 45.810822 249.090469 45.041756 250.123245 44.264187 251.071014 110.936737 251.104004 97.666527 252.116165 47.196281 255.064957 80.195206 255.103668 75.064598 258.088928 103.47525 263.065125 79.934296 263.070404 68.216347 263.095154 61.095875 264.100616 62.99612 266.094574 133.677948 267.099854 285.893005 267.109161 66.643372 267.125397 80.314377 268.072021 43.99202 270.126556 157.489426 271.093353 52.772324 273.108032 71.907486 273.115631 48.397511 276.122498 90.292282 277.08606 140.084976 277.096344 47.089188 277.10733 88.478172 278.092804 387.345947 279.103455 44.780842 280.074493 53.566525 280.109619 67.114014 280.134918 43.934807 281.116455 426.23175 282.123169 1150.581665 283.096863 354.75238 283.11554 125.830383 283.13559 48.808647 285.111938 920.629761 287.095062 112.706047 292.109711 39.278858 293.079132 92.980812 293.102051 62.065884 294.08783 165.302017 294.113373 251.492554 295.096527 527.137146 295.119263 253.250748 296.104004 101.615913 297.07724 54.434494 297.115448 79.721085 297.129181 114.563431 297.136566 186.361557 298.085663 103.885559 298.108246 152.331528 298.120789 459.847656 298.143311 456.715424 300.095612 50.201237 301.108185 76.796371 302.117889 194.910461 308.103699 95.22448 308.128937 94.499168 309.112976 556.781067 310.108704 354.059021 310.119598 1692.632202 311.092102 447.28183 311.116486 541.778259 313.098724 41.553936 313.108643 233.895264 313.142334 572.470642 314.149292 83.916252 316.152405 128.218307 323.129242 63.503906 324.120667 200.653503 324.125031 219.746658 325.107849 54.539196 326.115417 669.404419 326.13855 743.835815 327.14743 112.842682 328.117523 513.1745 329.115784 85.605164 331.162109 41.739929 336.121124 92.241814 338.137817 90.069382 340.154602 502.263763 340.163025 68.350342 341.138641 1383.930298 342.134949 101.674789 343.143311 356.248657 352.117645 106.757843 354.172791 130.300369 357.154694 55.627602 358.164795 2066.202148 366.133514 80.718781 367.141174 387.122986 382.161133 131.503525 382.16568 436.835205 384.146332 39.468712 400.160095 138.154709 400.17627 1907.551147 END IONS BEGIN IONS TITLE=CCMSLIB00016270472 PEPMASS=611.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4083126 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30) INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270472 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270472 SCANS=6669 135.066406 106.89286 145.998383 692.849915 163.059692 176.2341 173.993195 193.627502 182.114136 297.393066 191.057175 81.947632 216.076141 324.631653 229.064636 119.058205 229.07341 115.409134 251.052429 66.557938 338.113922 1204.535156 584.194641 74.278069 585.170593 95.839653 END IONS BEGIN IONS TITLE=CCMSLIB00016270473 PEPMASS=530.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vecabrutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31) INCHIAUX=QLRRJMOBVVGXEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270473 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270473 SCANS=6670 55.053986 74.745125 57.045364 95.977455 65.03875 117.350464 67.05442 507.77829 70.065254 1740.68335 80.050217 186.119781 81.033501 263.034058 82.064461 523.205078 83.049698 117.018417 84.080551 129.812347 93.0327 212.348694 94.067215 89.988701 95.043625 89.848457 98.062325 184.800308 107.060959 109.195885 110.059761 1922.887939 114.046097 144.591965 123.069054 244.022339 128.050247 223.60939 129.056274 1043.779785 134.096741 75.700592 141.056946 4953.691895 141.074921 79.64502 146.072586 167.850922 150.091812 144.668976 162.092987 83.138054 173.084488 187.197083 193.088364 10872.577148 193.099396 186.742966 195.001617 65.020142 196.074417 78.478607 213.076004 45.607796 221.083389 17121.5625 221.093552 31.496241 221.099197 80.031555 222.101318 41.145683 222.678268 57.244011 238.109741 4286.680176 239.093826 1090.579346 248.045837 958.908386 250.043182 96.007362 274.147217 95.200645 290.140991 383.926575 291.052063 116.510124 293.065857 648.040649 301.136047 54.983635 307.169586 106.774437 317.066956 477.118896 318.137146 72.213272 319.064117 161.488144 367.081848 123.961174 385.095581 70.699722 387.090302 20.27247 485.145752 441.514923 487.144989 77.076752 495.130463 161.464294 497.128693 31.805723 513.1427 5528.378418 513.165588 35.389435 514.141907 35.69725 515.18811 31.265335 530.168823 1026.117188 532.170898 251.954895 END IONS BEGIN IONS TITLE=CCMSLIB00016270474 PEPMASS=430.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD4573 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1 INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30) INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270474 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270474 SCANS=6671 39.021992 45.479565 43.018181 318.31839 44.013298 412.578735 55.054176 928.868896 56.049625 194.946915 60.044365 478.793121 69.071671 110.176941 79.054359 547.597595 81.069939 4345.857422 81.081833 92.985886 83.085472 3575.396484 83.099136 67.664894 91.05439 182.518036 98.096016 386.589874 108.081078 866.677368 109.064758 726.410767 109.071465 50.647087 125.998276 58.326946 126.007095 68.998917 126.065147 121.245667 126.07058 57.999683 126.091553 50039.796875 126.103889 274.987457 126.637283 23.308458 126.814598 10.563716 127.075386 479.261688 127.086731 116.681496 127.280693 40.258255 140.107025 360.290253 168.101425 2114.718506 172.073227 86.236816 190.014191 104.91452 205.039124 23.869709 207.044022 69.423462 221.060104 96.845078 246.080231 140.754776 263.105835 11139.949219 289.086975 67.868576 305.122955 31.856064 353.151428 151.480652 354.15506 60.451218 370.179138 2889.026855 371.163483 376.906311 412.190735 1342.931641 430.199402 231.383423 END IONS BEGIN IONS TITLE=CCMSLIB00016270476 PEPMASS=507.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roblitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270476 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270476 SCANS=6673 37.469143 10.394017 42.34277 10.605983 99.09211 591.33075 119.061157 98.518806 144.055725 110.114525 147.092087 1018.886353 165.099533 85.964951 175.012726 20.638464 175.086441 2998.486328 176.08107 113.513672 219.087845 1282.599243 289.164856 129.396591 END IONS BEGIN IONS TITLE=CCMSLIB00016270477 PEPMASS=460.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glumetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1 INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3 INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270477 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270477 SCANS=6674 41.712154 30.837646 51.024826 40.672985 104.048019 37.762249 105.042198 12.770826 117.04882 41.448803 117.057869 103.947151 119.061188 92.071022 131.059921 85.221947 143.061066 143.691177 144.055725 49.040592 145.061783 75.376907 155.060043 25.173122 156.055923 205.838821 158.071198 1104.375244 159.087814 25.670401 170.069382 32.17321 170.073242 262.916504 171.070724 67.731827 171.07869 375.78302 172.074936 57.659317 173.089203 31.268538 176.08194 279.502441 183.066147 68.343002 185.082474 904.724609 187.100784 54.057884 197.082001 995.831238 198.080734 216.932022 198.090134 2480.211426 198.100021 23.576773 198.119812 25.788984 199.085373 1157.039307 202.041611 28.764006 212.086014 27.046833 212.093704 167.133499 213.077347 322.010864 223.099792 22.042919 230.041733 65.590515 246.052933 35.406124 246.057541 225.932007 247.06459 46.248596 261.038971 18.181484 261.045105 81.587189 287.120087 20.999695 326.125244 13.624638 328.144318 17.722986 341.148071 31.032179 351.134918 33.099815 353.145508 30.979652 356.166748 22.530575 367.154816 97.630257 368.160522 426.819061 368.170776 15.026198 369.171021 62.288807 383.144501 71.645233 384.154694 242.047028 384.159119 35.00671 396.161957 19.430298 396.168304 637.695801 460.131836 1133.288452 END IONS BEGIN IONS TITLE=CCMSLIB00016270478 PEPMASS=431.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=roniciclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C(C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25) INCHIAUX=UELYDGOOJPRWGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270478 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270478 SCANS=6675 39.023483 649.821899 41.038891 645.9646 43.053333 67.943558 55.054016 352.488007 55.059319 190.799973 63.985115 218.11351 73.020309 83.265503 73.064354 273.278534 75.003662 58.071323 90.999275 4317.430664 91.010399 131.832764 91.746155 17.809965 92.044998 24.70388 115.054771 755.464172 117.069893 258.912323 118.009956 2273.317383 118.029602 37.490257 122.006607 174.108276 125.004898 164.78006 129.055588 81.478096 132.082718 226.141632 133.061478 48.421711 135.027618 71.467415 136.021072 184.649429 138.01651 140.088882 139.027649 90.75856 140.013214 146.756424 140.017166 340.076172 142.065201 832.554321 156.066986 278.789124 160.076263 180.45488 161.031296 58.037498 163.020737 571.270264 164.016815 98.943359 165.011688 4013.411133 165.996033 71.19944 169.075333 54.84515 181.074844 80.760368 184.030014 124.062714 184.064621 123.376923 186.103363 55.709038 187.034912 202.856857 196.052994 84.522476 204.039627 145.722717 208.084381 162.989243 209.30925 13.686056 214.015137 84.610405 227.0849 116.089699 229.056503 79.203133 234.046799 229.666306 236.062714 67.119987 236.080826 335.488342 248.063812 94.7155 250.043732 99.245239 250.068527 117.319 252.091965 19.571669 253.056091 71.023575 254.021149 49.026112 254.056473 36.312767 254.072739 248.175003 255.064484 37.443558 256.089417 1661.389526 260.000153 313.490662 260.025452 66.477585 260.061676 106.264473 262.006104 57.742496 270.048462 277.520844 270.073212 181.133591 273.070923 344.743317 274.07843 847.802734 275.054321 88.595894 276.094879 5103.189453 276.11026 30.120539 279.062195 339.881866 282.014313 5473.125 282.032928 193.290405 283.004974 156.401932 286.02478 288.744415 291.062958 251.504578 293.073578 308.313995 294.084778 1196.864746 295.091858 1514.979858 296.108429 99.382637 300.035278 90.608849 301.013367 142.102997 302.009857 51.327427 302.020905 16187.541016 302.043701 1354.30481 302.055145 21.858511 302.16922 27.544363 303.03363 82.545425 304.033508 140.236206 305.356201 10.631014 306.708313 33.24337 307.02002 309.199707 308.098907 67.957832 313.013123 75.796036 314.015625 62.496468 322.045013 1711.798584 325.025452 283.843597 327.027649 990.913269 339.060364 86.187401 339.072723 3052.039062 340.624817 21.825943 342.052307 1961.177246 344.046753 171.227066 356.069885 56.077805 359.078979 9444.411133 360.177429 31.441914 374.079681 395.529602 413.123627 91.050797 431.137573 1147.365479 END IONS BEGIN IONS TITLE=CCMSLIB00016270479 PEPMASS=357.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ketohexokinase inhibitor 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCN1c1nc(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)n1 INCHI=InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25) INCHIAUX=MDUYWDNWFXSMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270479 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270479 SCANS=6676 38.015675 33.46677 43.017666 356.628876 43.029335 214.108963 53.038803 2802.289307 55.029026 95.254028 55.054394 1213.302979 57.033543 1257.194702 65.038948 591.110474 67.054832 274.475983 69.069649 503.63678 70.040092 58.771355 70.064522 67.2612 71.049507 214.079193 77.038574 1392.826172 79.03215 43.353642 79.054153 4694.352539 80.04953 328.931519 81.033386 3574.773193 81.042831 111.624481 81.069221 282.404938 83.049042 1034.413818 91.053848 169.506363 92.049667 68.770409 94.064865 752.198303 97.064476 486.514557 99.043709 150.639404 106.06488 651.275208 107.048721 991.799988 107.058952 186.430542 108.080078 47.572193 109.064621 89.684433 119.048798 65.151306 119.059547 199.696365 121.075371 107.322983 124.074341 106.984299 125.059853 278.772827 129.024246 141.332108 135.09285 66.305038 137.032303 330.500916 144.036972 44.266163 149.032715 520.917969 150.051468 73.099861 156.036163 280.104218 162.027985 344.248322 162.039886 86.278893 163.04953 55.44973 166.046097 60.106617 167.027573 72.42865 168.0345 151.420593 169.042862 51.191952 171.0448 283.077942 173.07045 164.103729 174.027206 328.129791 174.051865 52.790989 176.042145 234.427414 179.054214 467.170715 180.039856 51.899544 181.059265 57.012074 187.033066 50.858791 188.043335 392.970947 190.048035 65.406487 190.058655 243.313232 191.053894 2715.241699 197.066605 33.196877 201.050018 73.077446 202.038651 20.217356 202.059753 96.506348 203.054245 1823.771118 208.068756 97.054825 214.060043 40.936523 215.054581 431.057007 215.075012 79.023964 217.033539 192.577225 217.070068 1285.577026 226.059601 218.503555 228.076248 150.633026 229.06897 335.111633 233.099686 202.413132 238.055298 31.605547 240.062088 67.675285 240.074203 44.311695 241.06778 241.615097 242.085693 102.55336 243.048935 125.798256 243.085999 663.040588 245.100296 211.895462 252.07489 80.4459 253.068985 146.965271 254.090576 89.912521 255.085114 4939.407715 256.07251 35.932796 256.079651 173.95665 257.104309 185.52417 259.118652 149.995834 268.068909 92.012878 269.100311 1211.131958 271.11676 221.277283 283.110748 58.606247 285.099182 89.140366 286.083649 54.193249 297.094971 874.536255 297.125366 87.37944 297.132996 383.60495 303.10611 1489.24231 314.606018 32.53661 314.974518 39.505047 315.08017 186.947708 315.106232 35725.773438 315.125549 141.298523 315.622559 11.014463 315.633698 13.031563 316.137756 82.795273 317.588867 18.764452 317.879333 15.651922 339.139404 140.190216 357.112579 39.416767 357.152985 9895.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016270480 PEPMASS=672.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD5991 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(nn1C)CSCc1nn(C)c(c1)CSc1cc3ccccc3c(c1)OCCCc1c(C(=O)O)n(C)c3c1ccc(Cl)c-23 INCHI=InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) INCHIAUX=KBQCEQAXHPIRTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270480 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270480 SCANS=6677 67.042374 108.550812 81.057861 128.779068 95.060158 784.888977 97.076332 75.616112 100.020393 430.849274 108.067513 3768.184082 108.079231 68.9347 109.076157 5708.580566 121.075706 263.600861 123.092453 350.945038 126.031418 101.011292 133.075073 208.848328 134.080902 254.3741 139.036926 137.022583 141.047928 15930.381836 141.548264 32.268536 143.04361 499.649628 145.064667 89.9347 147.089615 148.618561 153.048737 238.597473 155.064194 142.442795 157.062927 157.632294 189.037277 552.988281 207.090622 66.550812 215.054108 363.931 249.102234 89.033875 249.12085 101.887093 269.07016 160.474213 277.157104 282.881287 281.074432 219.404022 283.088684 534.490417 286.113678 320.009918 295.090485 702.123779 297.10202 424.733917 300.091705 206.858109 309.102203 104.214531 310.109802 325.027466 312.12262 428.58493 322.107025 105.997551 324.091064 227.713776 338.10376 126.574295 356.116852 532.456543 370.206543 146.144333 377.14743 122.013741 382.193329 69.550812 383.216888 162.510544 390.148956 847.414185 404.159454 97.903976 418.181 645.246338 424.134521 159.948441 432.154907 70.270981 440.110474 78.383888 450.145203 289.639679 452.173218 197.66861 454.730835 65.115356 463.173828 84.183105 478.143738 122.050644 480.136475 65.112907 484.12146 149.747482 485.133484 353.763611 487.116943 62.89838 487.144958 268.794434 489.162323 180.257248 497.17511 199.296005 499.142792 155.386337 513.123413 133.986267 530.202087 31.483063 531.139771 1490.664673 532.117126 94.842529 533.136963 588.69696 554.160583 78.100639 556.174988 70.067749 558.230652 225.129089 563.232422 98.378998 566.178345 1513.493896 567.204041 75.022583 568.154724 232.519485 568.175598 882.287781 579.183289 256.406464 582.21106 168.925858 593.201843 278.022583 594.20874 8864.554688 594.234619 208.961105 596.722778 16.932255 597.68042 35.381447 603.228088 141.429062 608.187256 343.31778 611.17688 64.022583 612.193481 197.961227 620.189392 1266.5271 628.195679 1311.44458 638.178711 700.031494 638.198853 9503.563477 654.17572 2526.499756 672.186401 3001.773926 END IONS BEGIN IONS TITLE=CCMSLIB00016270481 PEPMASS=313.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HCV-IN-31 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c2ncn(C3OC(CO)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C12H17FN6O3/c1-12(13)7(21)5(3-20)22-10(12)19-4-16-6-8(15-2)17-11(14)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H3,14,15,17,18) INCHIAUX=HPINXBYYNVDDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270481 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270481 SCANS=6678 38.015675 42.535027 43.017799 165.262894 45.033745 495.452606 53.039497 56.536049 55.05492 478.397858 57.045292 147.65863 59.029789 86.164085 65.038818 90.755386 71.012894 463.039948 73.028809 680.258911 77.038597 104.290749 80.023972 131.723358 82.040276 251.286392 83.049316 413.473419 85.046036 81.46228 86.032707 109.876312 89.03968 83.655464 94.041702 200.037338 106.039993 267.262299 107.035446 290.058319 109.050652 1804.761963 111.044022 114.274712 121.050873 282.773712 123.066566 1424.084961 133.03833 55.581867 134.04631 1228.378296 148.061829 6037.268555 149.058502 224.418716 164.083313 60.315754 165.088608 23514.130859 165.107162 93.236794 165.89798 33.473583 203.106033 82.57457 223.112457 211.668121 313.136322 57.46714 313.14389 746.457886 END IONS BEGIN IONS TITLE=CCMSLIB00016270482 PEPMASS=473.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=darovasertib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1 INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270482 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270482 SCANS=6679 41.03931 136.079651 69.070389 332.327393 78.034294 105.203537 81.069397 125.309731 93.044647 144.398254 105.045067 140.902679 120.054703 878.796387 122.07151 13276.294922 123.066246 192.106247 134.071182 2502.27002 134.084579 106.380531 136.088257 85.858398 146.071014 95.920349 148.050659 184.318558 167.04422 157.787613 187.046661 821.610535 188.118332 444.03537 190.133667 6065.206543 190.147522 160.300873 216.112579 220.920319 219.045486 197.398209 221.062851 28.823008 239.053146 2492.174561 253.069244 83.256638 267.049042 1131.248169 269.065002 65.300896 285.058258 390.168121 358.104095 89.530975 370.103088 794.034363 388.11319 13537.360352 400.112061 546.946167 438.165771 248.672531 456.175568 10118.427734 473.203064 876.015381 END IONS BEGIN IONS TITLE=CCMSLIB00016270483 PEPMASS=488.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valemetostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1 INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32) INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270483 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270483 SCANS=6680 44.049789 388.526642 46.065605 1036.806763 65.038338 145.434723 67.054497 396.778564 71.069107 103.182732 77.038567 193.046387 79.054123 1375.161255 80.049538 129.420517 84.080208 477.940155 91.054916 886.30957 92.049477 100.708328 93.057785 410.673676 93.067108 165.049667 96.081535 90.918068 105.068581 104.643051 106.064293 463.858368 107.085548 2502.898682 108.080986 2639.567871 108.096642 141.772903 109.101616 692.199585 123.103989 417.1008 124.07589 3180.682861 125.086952 55.941948 129.010986 54.521423 136.058746 75.367813 136.075516 48752.015625 136.089325 384.602875 136.198349 45.699562 136.850128 47.62772 137.229294 15.837108 138.994965 56.671444 151.084641 85.127609 152.143066 2172.724121 157.003296 55.651501 168.138 521.117981 185.000092 1747.87207 186.99707 242.276855 208.997391 123.207306 226.027847 778.435364 228.028931 135.057434 228.042572 558.427307 238.028275 35.457481 291.078033 817.714233 308.107117 202.428085 336.120209 111.375168 336.136139 6685.202148 338.133331 1281.044556 351.144928 68.515991 353.146057 132.075958 353.162506 3338.888916 355.157379 793.356445 361.096283 660.128174 363.095032 372.22821 365.163269 191.331177 488.222504 32.272701 488.232666 78.004105 489.235687 60.632385 490.225189 39.749809 END IONS BEGIN IONS TITLE=CCMSLIB00016270484 PEPMASS=590.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mezigdomide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40) INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270484 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270484 SCANS=6681 31.281029 10.442172 590.220825 227.927963 591.216797 176.991257 END IONS BEGIN IONS TITLE=CCMSLIB00016270485 PEPMASS=568.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mezigdomide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40) INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270485 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270485 SCANS=6682 22.797718 30.148428 44.048756 83.482506 49.170124 26.245323 51.022694 68.384598 56.049751 693.899475 68.050415 44.980415 69.032722 37.416615 78.046417 659.061279 82.029861 155.324188 84.044662 725.795471 91.054031 587.247864 96.04425 263.037445 103.054192 960.223511 103.967049 72.264732 103.974518 44.947578 104.048332 65.48407 104.062111 25452.902344 104.073273 87.975845 104.078148 43.571892 105.005226 15.585496 105.464348 22.510532 105.60009 42.215328 106.591217 14.348109 115.054382 215.025803 117.069626 77.178329 118.066162 158.81189 121.052101 34.679752 121.065331 58.259048 124.039948 81.788979 129.068619 114.641068 130.071884 75.244194 131.048065 268.187103 141.068146 245.526535 143.084961 143.969788 144.080139 256.873779 146.095978 177.38353 148.038574 433.311127 150.054108 175.441544 153.067795 77.764328 158.096527 134.146347 159.069122 99.59594 160.039566 53.4445 161.051086 140.852951 163.066498 3614.959961 166.077621 331.239685 168.079803 104.882393 175.065903 195.824844 176.061508 59.346954 177.082855 38.701344 179.08609 440.124969 181.102097 878.705505 182.378281 17.043879 186.057571 64.861931 186.091721 5091.977539 186.104126 89.073181 191.084335 107.929436 194.072174 80.261215 199.062134 44.344219 202.077118 34.643944 203.082703 114.459908 203.08699 137.727554 204.093033 2079.866943 205.100662 4304.255371 205.112701 74.068588 207.081726 246.292572 209.095749 4870.072754 209.105667 90.540321 214.086166 91.823845 216.094696 400.006683 224.101395 40.215084 224.107727 549.735718 230.068756 135.822876 231.082214 48.107483 234.090759 55.950195 235.075363 2623.866699 237.094238 32.714405 243.076294 64.035034 243.11824 129.281937 248.068222 50.153122 252.015961 26.764402 252.102234 8433.862305 252.117691 43.180809 253.113617 18.815006 254.103333 62.612206 258.063721 129.437729 280.096649 33.586662 290.117279 3055.336914 290.130859 35.185173 291.408905 20.655861 307.13736 37.278069 307.146759 275.431763 308.155579 1840.194092 309.149139 54.326763 318.113068 986.293762 318.133759 70.866631 319.124878 82.146942 335.139282 7322.952637 335.152039 46.835804 335.166199 13.581841 335.171936 14.071746 336.119171 217.939468 336.133789 480.55658 336.882111 10.246154 346.105896 74.552376 363.133881 8810.792969 364.126007 17.521124 364.899506 45.428375 457.19165 20.706293 457.204803 894.066711 458.202698 257.898071 495.220612 231.258163 540.23938 53.786873 568.235901 5942.054199 568.276794 58.925797 570.231018 135.378342 END IONS BEGIN IONS TITLE=CCMSLIB00016270487 PEPMASS=397.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2166616-75-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2 INCHI=InChI=1S/C23H25FN2O3/c1-15(25-22(27)16-2-5-20(24)6-3-16)18-4-7-21-19(14-18)8-11-26(21)23(28)17-9-12-29-13-10-17/h2-7,14-15,17H,8-13H2,1H3,(H,25,27) INCHIAUX=NUBWFWVVKLRSHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270487 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270487 SCANS=6684 37.008366 66.916946 41.038841 276.897186 42.035759 54.432247 43.019161 299.568329 55.054127 273.004272 57.070305 1176.384766 65.037956 115.460373 67.054497 2176.553223 80.049019 22.113361 85.064926 2702.159424 91.054619 204.369888 95.029816 265.265045 113.059364 63.768543 117.057999 558.58429 117.069527 117.501831 118.065063 710.707886 118.071182 105.772408 120.079926 423.447601 123.023895 2737.185059 123.031769 129.570084 127.054909 26.664688 128.050049 34.977829 128.062469 161.279083 129.070084 323.455231 131.07309 719.729736 144.081345 160.972137 146.059357 276.385376 146.066879 57.700687 146.096558 37008.183594 146.109711 272.408936 146.120377 25.444071 146.187378 11.002829 146.946106 18.683796 147.091339 26.06802 147.277466 31.630297 147.500916 24.332329 166.066864 66.22686 172.075836 233.536865 232.133408 479.135345 258.149139 3277.797363 285.140076 145.120544 397.194214 28.991171 END IONS BEGIN IONS TITLE=CCMSLIB00016270488 PEPMASS=461.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2798745 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1 INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3 INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270488 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270488 SCANS=6685 20.866291 12.445722 41.03933 131.808441 43.054459 208.790558 55.054199 545.011292 55.215374 12.153866 65.038757 316.552246 67.028191 30.833681 67.054199 889.62146 69.070244 206.75032 77.038589 1712.975952 79.054123 6009.911621 79.063972 188.057587 81.044525 75.072899 81.070602 184.823425 82.065109 206.325638 83.085144 74.511475 91.054367 1752.580566 92.049515 480.041595 92.05648 16.111109 93.069687 11874.947266 93.07711 67.622704 93.085709 24.581573 94.064957 111.479759 94.658157 19.661247 95.050133 90.326714 95.060356 163.787369 95.078773 38.722347 95.085213 1243.808105 103.053162 89.807396 105.044365 51.722507 105.070091 1351.703735 106.083229 62.220673 107.084686 270.57193 108.056328 379.512268 108.068649 29.339527 109.076263 189.217377 109.101074 133.238037 117.05069 69.588303 117.071388 27.297541 119.060432 1209.230225 119.087006 181.18576 120.972832 15.77601 121.075935 330.669189 121.087143 41.599091 121.101242 6134.340332 121.11396 115.63073 121.754967 12.434743 122.069595 151.773209 122.097145 87.843628 133.075974 73.291573 135.077591 107.081169 136.086899 6511.695312 137.071396 170.695358 144.032104 58.24852 144.055771 3391.454346 144.066711 106.564896 146.070984 106.496696 147.090942 55.679874 148.086945 9400.567383 148.098907 22.214964 148.102249 61.843044 154.097672 105.466248 156.055603 1541.330933 157.074387 37.930397 158.070892 952.946594 160.086517 98.311531 162.066605 522.86792 162.102707 473.547638 166.099365 66.068344 170.069611 125.442459 174.102219 678.075073 176.118927 95.214401 180.055191 57.43047 180.07637 857.432556 182.071594 107.541039 186.100998 99.342667 188.110413 20.511444 188.119446 330.536316 200.118622 148.858185 213.12236 35.576046 214.133179 69.439453 223.111832 59.640762 228.14917 54.850044 239.155289 33.61927 247.123123 60.474117 256.169769 84.796608 256.181183 10921.470703 256.288391 50.700451 257.212952 37.986694 264.150543 3317.721924 265.159485 43.340027 300.171082 951.105042 399.214844 89.396088 399.229218 5709.951172 399.252808 48.763905 443.218842 2721.747314 END IONS BEGIN IONS TITLE=CCMSLIB00016270489 PEPMASS=483.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2798745 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1 INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3 INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270489 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270489 SCANS=6686 265.092804 27.507122 439.218292 29.150475 483.206177 90.409744 END IONS BEGIN IONS TITLE=CCMSLIB00016270490 PEPMASS=603.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1355050-11-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270490 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270490 SCANS=6687 39.023262 45.783138 41.039211 272.090668 42.034359 32.971764 43.017921 40.233486 43.054577 1004.531189 44.049809 3935.017578 45.033543 193.887695 55.018322 68.663345 57.070229 437.763733 67.017723 714.190491 67.022446 60.58057 72.044212 36.305916 73.028664 195.682678 77.038605 104.295258 78.994934 46.150627 80.049995 120.108429 81.033531 36.769611 85.10096 677.699036 90.05484 387.962982 93.044647 33.877293 95.049469 450.080017 97.998688 124.789429 98.060104 514.088074 98.983292 43.179123 103.054588 278.634064 105.045227 110.880653 106.005463 372.468079 113.015022 26.41197 120.054848 62.319798 120.080528 216.826141 121.038467 38.376968 121.064041 1131.661133 124.015953 272.63147 130.039246 113.024414 131.049088 398.066559 132.045242 31.072361 132.065094 36.944275 133.0439 67.675903 134.059052 44.31757 134.984573 30.912428 135.066422 1158.998535 135.650681 33.312378 136.575546 34.005653 141.008591 46.143589 144.065552 39.591106 146.071518 62.85218 147.066498 2642.453857 148.048996 37.731396 152.009003 54.831539 156.019897 42.981007 156.056427 33.172623 158.034821 52.294899 159.067108 73.063606 160.049011 73.03186 161.045319 201.298782 161.080902 30.491241 164.024521 39.567822 165.009155 314.394897 172.061813 347.786377 173.082214 577.260559 174.032455 89.794136 174.077087 251.938889 175.016449 79.820038 175.061523 1851.552246 175.06929 37.375187 176.059998 172.245316 178.026642 174.478333 179.057465 55.605694 180.029419 41.443317 182.036469 496.051483 183.02037 674.385925 184.060196 40.628338 186.077118 59.923027 187.061111 37.682224 196.036865 158.151108 199.015823 184.318451 200.04715 29339.882812 200.05748 241.921692 200.063782 129.921509 201.031281 221.296906 201.065536 85.291985 201.072479 38.382385 201.077408 234.157486 202.047256 42.702133 202.072098 6699.683105 202.085693 55.106541 202.092163 34.630379 202.104874 33.09483 203.06987 90.116226 204.071426 43.482548 210.031082 32.011532 211.016479 71.903358 213.042572 35.40881 214.070587 63.5187 224.047165 46.847122 228.042007 107.753563 228.08577 136.142075 229.02623 1402.61145 229.03653 72.083809 229.072174 6939.055664 229.088654 87.308487 230.064575 33.030239 231.07309 76.548325 236.048233 29.302748 238.071259 25.600283 242.054459 32.743752 246.052933 3421.464355 246.064026 27.758532 254.057571 1013.181274 254.066101 34.445923 256.083191 368.184509 256.093933 47.672188 272.056732 46.430229 272.068604 8876.78418 272.084686 41.662952 272.092682 28.498192 274.0784 27.826523 274.092865 2284.000488 274.111206 38.947247 282.053284 51.510834 300.063751 844.678589 318.073944 2890.929932 318.100159 58.431854 319.066559 30.729443 330.141205 25.569096 402.166077 126.519928 402.173035 25.766249 403.168427 41.182076 404.17215 37.409084 430.084015 27.948008 431.093536 34.413761 END IONS BEGIN IONS TITLE=CCMSLIB00016270491 PEPMASS=521.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BAY-2402234 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(OC(C)C(F)(F)F)c2)c1=O INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33) INCHIAUX=KNVJMHHAXCPZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270491 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270491 SCANS=6688 71.060326 47.975597 77.019951 284.611328 96.024826 321.317383 108.024315 178.087601 108.035004 19.477476 109.044556 129.355698 123.010735 115.573608 123.037209 154.624451 124.019707 1515.213623 136.018417 315.748718 144.000793 319.81897 151.005905 400.745392 151.018402 60.316181 151.04277 62.371437 161.038986 67.774887 163.016693 158.021286 178.052505 69.737495 179.024643 823.765991 189.029221 47.897671 191.024506 233.903641 191.064423 42.318069 209.035385 539.382507 220.037659 140.395905 241.026993 89.583275 262.053375 40.870567 275.04538 210.528259 280.073456 2314.448486 305.051575 614.71344 310.08429 57.067837 332.100677 32.680862 332.106262 95.767921 336.081573 303.21048 350.111816 60.756565 356.088043 381.828674 359.087463 44.690132 376.091858 17965.458984 376.115509 304.12912 377.265289 29.481131 389.106812 52.340389 521.100952 1043.868896 521.123901 107.550926 523.865173 21.608187 END IONS BEGIN IONS TITLE=CCMSLIB00016270492 PEPMASS=413.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LHF-535 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1 INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3 INCHIAUX=DBNZTRPIBJSUIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270492 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270492 SCANS=6689 39.022591 206.0 54.033916 152.0 59.048344 108.0 65.040375 184.0 69.05246 118.0 77.038597 244.0 89.038628 473.0 91.054001 687.0 93.034042 127.0 103.053902 839.0 104.050179 221.580368 105.069214 245.0 115.054329 1670.373291 115.064491 196.0 116.000435 134.0 116.049423 2200.071045 116.062325 243.0 118.064812 231.0 120.044121 266.0 127.053619 447.0 128.062042 4075.443848 129.058212 194.0 131.084167 158.0 131.092239 95.0 134.060852 180.0 141.070312 123.0 141.079636 95.0 142.077576 114.0 143.084946 1658.0 145.041412 99.0 151.857224 88.0 152.061584 242.06897 153.071228 162.0 154.063858 149.0 155.06488 198.0 156.092072 88.0 158.736511 127.0 165.069748 603.0 177.070312 88.0 178.077515 320.861389 179.085999 496.0 180.076782 166.0 191.08432 367.0 192.083954 171.0 192.094345 384.0 193.087982 243.25 194.088333 97.0 194.096558 450.0 196.082397 104.0 202.077744 259.239838 204.075287 100.0 205.081696 100.0 205.099686 89.0 206.081543 117.0 208.072693 95.0 210.077576 100.0 211.085358 206.0 213.563873 108.0 217.087708 91.0 219.105957 228.0 223.087341 1128.298096 224.106659 98.0 231.101166 100.0 234.128815 92.0 235.079575 511.676361 248.856918 129.0 261.137817 93.0 275.002228 116.0 278.380219 96.0 285.996979 95.0 297.134125 104.0 306.165649 102.0 310.108124 96.0 310.135803 95.0 311.121246 145.0 313.137512 167.0 323.156067 111.0 324.125031 223.0 324.263794 98.0 325.131897 136.0 325.169983 322.639648 336.12149 160.0 337.130707 306.0 338.142303 296.0 338.151703 105.0 352.157043 436.0 352.171631 103.0 352.970825 87.0 353.035645 134.0 353.080017 157.0 353.088867 87.0 353.165436 84057.0 353.186554 1478.0 353.723541 87.833336 354.134399 94.0 354.15213 113.0 355.144257 141.0 355.180298 206.391373 367.165192 112.0 371.171082 929.674988 375.141083 93.0 395.1651 132.0 395.174072 121.0 395.212036 43051.3125 395.235352 242.0 396.821136 88.0 397.272461 96.0 413.224426 258.0 558.312439 117.0 576.716492 112.0 581.52417 106.0 590.46637 115.0 615.869019 137.0 619.147461 140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270493 PEPMASS=561.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP6432 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1 INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31) INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270493 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270493 SCANS=6690 43.017921 88.261589 44.050472 117.60849 55.053913 147.897842 67.054062 206.617615 67.638359 15.538198 77.038521 1907.776978 77.179665 14.408539 79.05426 226.556946 80.061531 429.648712 91.054245 12630.240234 91.065521 61.254299 91.65593 67.50251 92.067467 93.701775 93.06987 3995.793701 95.049339 224.348129 95.084969 797.773987 97.064415 124.28611 103.054482 442.881683 105.070587 46.603821 106.040596 312.286835 107.050125 95.583328 108.056358 1561.35376 117.776741 47.733479 119.058365 491.4841 121.028915 231.855392 121.064415 905.222717 123.08017 11244.882812 136.051926 3921.369385 136.065765 63.65712 139.075531 178.237854 149.073685 166.793869 151.075562 11068.504883 151.088898 105.821907 169.085831 1418.005371 179.070099 77002.585938 179.086914 765.097778 179.164841 19.837099 179.467194 55.060631 179.798569 29.623327 179.869568 12.755155 180.00502 38.241322 180.029312 26.142172 180.133606 10.336017 180.198883 24.163134 180.225159 30.240231 180.921417 21.026703 180.942444 32.174786 180.954544 29.079514 181.08252 95.984474 181.799088 11.171535 206.114716 59.874008 224.124237 64.266136 326.174469 127.830521 END IONS BEGIN IONS TITLE=CCMSLIB00016270494 PEPMASS=371.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PB-28 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1 INCHI=InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3 INCHIAUX=PHRCDWVPTULQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270494 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270494 SCANS=6691 39.022488 93.193855 41.039207 151.681015 43.054836 99.356651 44.04966 612.740601 44.054581 30.497284 53.038795 157.537476 54.836334 25.964991 55.054401 7762.594238 55.060856 44.496769 56.049255 259.151978 57.070267 10.743519 65.037727 34.637085 67.053101 69.67907 68.048965 54.751286 70.06485 498.542175 72.080719 122.664711 79.055046 162.968933 81.069687 525.623901 81.078171 51.22139 82.064682 70.199814 83.061119 70.739708 83.085373 1921.74353 84.068245 404.200226 84.079155 27.98753 85.083786 27.381969 86.084412 35.252068 87.091789 1273.020752 87.09922 73.636894 91.05423 1400.231812 93.070038 99.502785 97.075081 73.850616 98.080444 86.941734 98.097656 44.536282 99.091736 888.331787 105.069496 712.368164 107.04921 509.226135 107.086746 29.407522 115.05365 105.34359 116.059929 55.651909 117.070023 259.473083 119.048859 263.052002 119.085449 158.37648 121.064346 1041.857422 123.078934 66.63726 124.113029 27.189816 125.106064 66.492729 126.12764 323.12793 127.120834 56.046104 128.062408 41.579636 129.069809 610.638794 131.048325 48.625179 131.086105 134.025009 132.057739 139.950211 133.066269 87.902405 133.074783 40.189865 134.070953 25.360807 135.080338 4118.589844 137.095856 32.043961 138.127319 60.095325 142.077255 39.77483 143.084747 277.951324 145.065872 86.53244 145.103088 20.110119 146.072617 341.629242 147.080658 4747.544434 147.091599 63.098808 149.098038 155.383499 157.101318 42.640648 159.079727 311.045258 161.085739 40.981392 161.096085 7867.123047 161.112274 81.693459 161.127609 37.937965 161.776947 15.537972 162.093842 111.169243 162.929688 11.902519 166.14653 32.891876 169.169479 123.032753 170.172714 53.900253 171.078339 26.764814 171.117661 715.757507 172.089661 60.968204 173.132202 66.314346 175.112106 230.873474 181.17099 68.420059 188.117599 63.9771 201.127167 177.597916 203.142838 8744.167969 203.152588 134.931198 203.424774 12.231373 204.160187 15.77695 246.184509 265.479401 258.184814 63.514454 259.185608 36.114933 274.215607 30.561069 286.208038 148.63002 287.213135 452.384827 289.143524 30.95067 289.227478 12515.768555 289.247528 62.154778 289.265594 19.53577 290.219299 117.814705 290.254272 32.370697 290.811798 17.14114 369.290924 618.390747 370.940948 36.024384 371.194824 17.920691 371.24765 16.959627 371.305847 30394.474609 371.328979 180.467804 371.467468 13.974181 371.812317 16.544464 372.139465 13.550555 372.408264 10.371973 372.48053 25.434469 372.528809 36.442047 372.654968 13.920989 372.82901 12.949023 372.869141 10.662398 373.358063 17.339956 END IONS BEGIN IONS TITLE=CCMSLIB00016270496 PEPMASS=362.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(C)(C)C)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C17H23N5O4/c1-8-9(6-26-15(25)17(2,3)4)11(23)5-10(8)22-7-19-12-13(22)20-16(18)21-14(12)24/h7,9-11,23H,1,5-6H2,2-4H3,(H3,18,20,21,24) INCHIAUX=JHHJZTNVVDMCHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270496 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270496 SCANS=6693 39.023346 253.71759 40.571053 47.009777 41.038685 690.152283 43.018055 389.491089 43.029007 323.887207 53.038528 890.003662 55.028957 381.062683 57.046314 76.183571 57.070023 10401.073242 63.021938 149.468323 65.038773 2985.343262 67.054756 208.047302 69.032852 200.242416 77.038269 436.95752 79.054199 5427.890137 79.062927 75.915604 80.026726 94.780022 81.069855 12297.121094 81.076942 314.344482 82.039711 318.637909 85.064262 250.383591 90.996506 44.989948 91.029808 89.065804 91.053955 59961.164062 91.066193 448.819305 91.290154 32.035305 91.331223 96.027779 91.337257 55.142998 91.625687 24.306696 91.645256 41.296494 91.655754 28.65683 91.698097 18.251759 91.85527 31.81912 92.067291 52.143433 92.155296 31.215212 93.007965 33.739349 94.040123 311.972382 96.851776 71.277092 97.065117 351.385834 103.074417 320.43335 105.043144 50.695396 107.03595 433.569885 107.048775 137.642242 109.050735 2064.511963 109.064575 6817.834961 109.074699 31.309942 110.034721 13720.208008 110.047882 88.247604 110.199455 33.040447 128.045776 146.79892 134.046371 1269.134888 134.768219 66.497398 134.954712 46.803566 135.030106 37940.910156 135.039597 57.750385 135.590942 23.292744 135.71402 18.183762 136.026276 664.373474 152.056503 102300.640625 152.07164 1223.783325 152.211166 15.584651 152.414703 128.504272 152.732971 27.319775 152.754776 19.709244 152.880157 17.341461 152.898758 34.722931 152.931763 18.93391 152.974411 36.387436 153.040359 1782.713989 153.054291 38.614578 153.528473 31.602934 153.570251 19.903105 153.622055 47.880245 242.101883 208.665375 260.114471 286.112396 278.124268 142.096054 362.181793 602.216248 END IONS BEGIN IONS TITLE=CCMSLIB00016270497 PEPMASS=444.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pevonedistat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O INCHI=InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25) INCHIAUX=MPUQHZXIXSTTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270497 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270497 SCANS=6694 67.054382 143.308167 77.037323 249.03125 79.054298 1326.904907 91.053856 4706.126465 93.044815 1650.112671 97.063972 323.677856 108.056023 1234.10437 115.054131 16198.087891 115.064507 234.271866 116.988899 63.532234 117.043289 146.011276 117.06987 240591.265625 117.082863 9921.351562 117.163696 150.549133 117.312622 76.025246 117.374611 27.210098 117.38398 533.076111 117.390793 536.067444 117.554787 36.361362 117.703728 24.862715 117.720764 18.131651 117.727806 41.546211 117.777763 40.82349 117.891258 49.691841 117.919006 22.190487 117.931656 39.37534 117.953117 24.750677 117.984306 18.37534 118.039848 11453.358398 118.343323 24.03359 118.786995 18.921551 119.000771 36.541771 119.036018 130.078445 119.485199 34.453789 119.72052 13.585437 134.062592 93.907578 134.956696 71.80117 135.066879 135209.28125 135.080734 4479.067383 135.598663 41.400585 135.718613 39.282913 135.810913 50.644272 135.903473 43.697475 136.024338 24.605049 136.049789 186.44545 136.086639 11.434175 136.249512 27.126017 136.350876 20.170874 136.43158 30.361361 147.066345 188.333405 161.081573 354.739624 213.114639 268.890686 231.106125 82.106407 231.124481 55006.460938 231.142181 571.798706 231.693863 18.302525 231.781647 14.677863 232.144501 58.5266 232.297745 16.789902 232.336044 27.2633 232.449921 45.137283 232.872238 37.677864 249.134018 2570.696045 327.885651 59.420197 328.046143 75.84874 328.107666 149305.953125 328.129639 6115.536133 328.263916 53.546211 328.644897 394.08429 329.170868 37.619026 329.448029 20.039225 329.470032 17.072815 329.526855 25.599415 329.536407 33.434174 329.749603 65.064468 329.844391 26.829126 329.859619 25.03656 330.04126 15.546213 330.0755 10.848738 330.089905 100.67028 331.434326 31.506989 347.185791 394.573242 444.170654 3323.44751 END IONS BEGIN IONS TITLE=CCMSLIB00016270498 PEPMASS=553.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-220 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1 INCHI=InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38) INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270498 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270498 SCANS=6695 39.022423 39.490604 39.027451 46.485718 42.033627 166.281509 43.01741 50.575573 44.049786 128.708588 53.039421 90.638298 55.054386 887.865723 56.04977 1162.641602 57.069996 52.019707 65.037987 72.967773 67.054108 112.561661 68.049545 342.816223 69.033638 108.391197 70.065109 181.437424 72.044495 1332.905396 77.037872 138.622009 82.06501 1873.485718 84.043655 120.104263 84.073166 47.79871 84.080811 23104.511719 84.091042 235.852783 85.065849 50.28968 85.076927 36.356293 91.052284 51.131138 94.064911 1915.149658 96.080307 722.758728 96.086067 60.455368 96.094337 52.872585 97.063866 57.257942 98.096085 50.525467 108.08078 43.820206 110.058853 53.946606 110.09642 71.10231 111.067322 53.636433 112.049538 49.150887 112.057411 76.648705 112.075684 56517.210938 112.088867 692.845276 112.382835 39.20866 113.072418 173.175888 113.09845 52.722752 114.09034 115.912766 119.071159 40.639511 124.075394 565.281311 126.091171 15591.879883 126.100037 149.767197 126.105293 76.843208 132.079483 50.392929 134.059692 49.172829 136.0746 35.731308 137.079407 67.541466 138.091354 130.963913 144.080643 144.850632 145.089157 83.782372 145.100433 63.615475 146.096817 105.844879 147.104599 672.028015 152.107315 122.392426 153.108994 73.153572 154.041763 3165.927979 154.052841 97.060547 154.086533 4956.235352 154.096207 95.938858 156.038834 915.569092 156.102036 109.453537 180.057159 498.471191 182.038467 50.229069 182.054855 214.21904 182.073227 601.022583 184.07045 154.130005 188.104752 43.916523 200.082962 42.468597 210.069504 161.895645 213.137741 69.3629 216.13884 80.471573 217.136017 45.292419 219.149948 103.111412 231.150452 387.299042 241.168488 97.2407 242.155212 46.622952 244.169083 99.831055 245.167603 77.941628 249.116486 37.060459 259.180206 1144.62146 293.142151 138.424179 294.143799 96.479027 295.141785 89.610817 333.137939 1442.800903 335.132263 238.471146 335.1521 42793.324219 335.174103 350.69516 336.134521 79.200836 336.142822 111.781677 337.095642 54.680271 337.128784 70.409218 337.136993 46.734795 337.149323 13938.670898 337.166443 82.787117 338.145111 32.226433 382.204346 343.718536 382.209229 106.842888 383.187195 34.34869 384.201233 168.696274 385.207642 90.813782 400.215424 916.014221 400.233337 42.532776 402.209839 290.866333 493.272369 39.097191 494.254028 165.016434 496.266296 40.347141 511.283539 238.323151 511.322174 36.59705 512.283569 124.91317 513.283386 232.534973 536.267029 2189.623779 537.259338 56.774006 539.286377 42.386471 552.73822 34.953999 553.259277 136.951416 553.273743 92.964928 553.294128 23845.486328 553.324646 106.291695 554.33551 51.490211 555.119324 34.200764 556.328186 35.726299 END IONS BEGIN IONS TITLE=CCMSLIB00016270499 PEPMASS=495.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-0364 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1 INCHI=InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31) INCHIAUX=HVIGNZUDBVLTLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270499 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270499 SCANS=6696 53.038074 70.264885 56.050865 101.029091 68.049309 96.418442 71.049118 214.788208 81.045044 136.657669 96.055351 199.944565 101.020622 273.292175 108.056198 55.075836 119.060982 79.675339 123.067291 192.940247 127.035431 36868.992188 127.049812 403.999817 127.185699 37.952198 127.400063 26.941717 127.994408 15.673317 132.055756 87.64566 134.068329 120.83622 136.054825 115.264175 146.070862 88.170357 147.080322 60.114864 148.074875 81.682632 148.087387 166.204391 163.09935 78.502663 169.065262 72.755302 170.070984 64.452522 211.085266 42.336063 213.085541 53.741173 214.070572 64.678215 253.105682 40.787754 282.109131 503.830658 287.118317 64.586365 287.130524 167.053528 289.124603 51.64212 294.147797 127.300545 295.140991 144.43573 295.153229 45.735203 313.14621 63.04409 323.136383 1113.575684 337.151459 190.215897 341.158966 314.061798 353.144653 116.577423 367.162811 979.222656 374.152771 674.839478 381.178558 60.222363 398.140289 128.986649 399.143921 56.384331 415.162048 58.733559 415.179443 45.444561 427.167206 102.549759 428.173737 49.606472 452.172882 183.444107 453.181641 110.499809 463.180664 121.977699 465.193848 28.633493 467.200958 51.481976 475.192688 71.290901 476.205841 48.619305 494.022614 33.556751 495.089874 50.942116 495.127533 72.565437 495.174438 40.714607 495.206818 48736.921875 495.234283 377.380493 495.397552 17.40276 495.523651 26.478292 495.701324 21.205677 495.870636 21.732519 495.951599 43.260319 496.190918 286.050507 496.260712 31.753298 496.507751 15.239266 496.824066 15.886442 496.84729 42.080372 497.004822 14.437036 497.054688 45.334511 497.086884 23.246521 497.311798 13.453034 497.326996 21.132233 497.823242 25.619905 835.799011 28.644411 END IONS BEGIN IONS TITLE=CCMSLIB00016270500 PEPMASS=369.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ARILDONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3 INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270500 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270500 SCANS=6698 43.016716 112.0 43.64426 25.0 48.74815 148.0 55.054619 189.0 55.61525 33.0 55.714851 138.0 57.033424 5411.500977 57.584908 13.0 59.048134 84.0 59.303059 40.0 67.054199 405.0 69.070496 229.0 71.048943 141.0 74.364624 11.0 79.05484 113.0 81.070107 532.0 83.084831 134.0 85.064957 545.0 93.827698 11.0 94.074318 88.0 95.048721 70.0 95.081345 215.338745 95.086678 523.661255 105.927124 53.0 123.080231 384.0 129.091263 1253.744751 137.091492 57.0 139.112534 135.0 141.090759 554.0 159.027206 11.0 163.856415 11.0 189.163651 123.0 197.117096 109.0 295.187408 106.0 302.048462 11.0 302.944458 11.0 383.952545 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270501 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydroxychloroquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270501 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270501 SCANS=6699 41.039059 294.353973 45.033436 104.171661 58.065445 469.0 69.07074 1192.842163 72.083344 194.656677 74.060081 184.222977 102.091248 2249.5979 144.067719 145.98027 156.066711 244.929367 158.153778 1462.00708 179.037949 1671.882568 191.036072 496.643066 247.100372 4506.589844 247.121323 79.696922 336.178467 207.160751 END IONS BEGIN IONS TITLE=CCMSLIB00016270502 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EMETINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3 INCHIAUX=AUVVAXYIELKVAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270502 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270502 SCANS=6700 79.053986 73.217911 84.080467 89.862297 91.05397 179.124207 121.064888 204.544769 146.060745 50.435188 146.071793 211.803192 150.068542 250.505783 160.089462 128.47525 165.091385 971.749817 176.080887 105.796944 177.091583 451.459045 179.106232 220.050903 189.092529 82.121078 190.084717 148.549957 191.10759 216.729294 192.100861 472.902008 194.117477 377.041687 194.122772 81.69722 202.120575 73.273735 203.106934 157.20578 206.119293 92.156662 218.117935 31.937561 220.132263 81.28241 226.133255 36.850521 244.131729 153.771576 246.136749 114.520943 246.149414 2222.955322 257.151611 34.001961 272.165222 445.399719 274.180542 1312.373169 288.191803 24.609739 288.199341 52.249329 300.194733 37.259712 300.202484 99.701042 436.247101 115.779869 464.281036 1280.483032 464.31012 76.757019 479.29715 89.878204 481.306519 4650.018555 481.340546 116.091911 482.290314 57.667755 END IONS BEGIN IONS TITLE=CCMSLIB00016270503 PEPMASS=461.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Abediterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1 INCHI=InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32) INCHIAUX=SFYAXIFVXBKRPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270503 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270503 SCANS=6701 41.039711 35.407917 55.054478 1093.747681 81.069763 31.179352 82.064484 67.785995 83.085495 121.969261 84.081291 78.127144 91.05455 283.594208 103.053566 43.737778 109.04435 80.569748 110.095924 17.337925 112.111679 619.065613 123.061134 75.261497 124.112549 47.753513 130.063477 56.251961 140.046616 28.327925 141.051132 147.796082 146.059357 60.939865 158.059158 290.994385 160.038208 107.862717 162.057297 37.675072 168.043396 67.614792 170.061493 26.104418 174.054413 371.267487 185.072845 55.458229 186.054138 108.753021 188.071732 738.483276 200.070496 66.783134 202.075256 98.227104 203.082047 532.456116 203.089767 63.972645 215.081299 113.379456 217.09288 35.363708 217.097595 72.925514 236.143463 25.018412 285.159302 2389.935059 286.166992 147.275269 303.117004 36.601448 376.213776 25.805616 403.199249 31.996668 403.205078 239.719803 423.208588 1317.835327 423.236877 60.013088 443.212006 102.886169 END IONS BEGIN IONS TITLE=CCMSLIB00016270504 PEPMASS=310.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CK1-IN-2 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2c3C(=O)OCc3ncc2)c(-c2ccc(F)cc2)n1 INCHI=InChI=1S/C17H12FN3O2/c1-21-8-13(16(20-21)10-2-4-11(18)5-3-10)12-6-7-19-14-9-23-17(22)15(12)14/h2-8H,9H2,1H3 INCHIAUX=XISSYJGQGSMWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270504 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270504 SCANS=6702 43.019619 34.39761 51.023598 43.350704 52.017899 46.293682 57.044334 39.700405 65.038872 246.272598 65.045807 35.531464 75.022675 50.723011 77.038002 123.240845 78.033707 153.909439 79.054512 125.336411 80.049469 80.076607 82.027954 16.538593 89.038673 76.71032 90.032982 29.705389 91.018211 37.200676 91.054016 30.015057 92.04908 385.438446 95.030312 248.181854 96.037529 32.391045 103.054115 15.616456 104.049675 321.328247 105.044838 120.409477 106.027702 59.342594 106.064743 117.891998 109.04586 107.526306 113.040054 113.659897 116.049973 91.926811 117.043793 72.161102 118.052406 294.808136 118.064606 140.501495 119.036545 41.075211 120.044456 112.740868 122.040062 273.806396 129.043884 38.918701 130.049957 34.164413 130.055695 44.806091 131.060272 180.869644 132.045166 64.02224 133.044586 85.573006 133.05098 108.194145 133.077057 82.374504 135.046814 100.40332 145.039703 41.249657 145.075882 23.95438 146.046066 45.205193 148.038544 273.822327 151.06427 57.031597 157.044846 92.304718 159.06073 47.972363 160.040039 178.090332 160.057388 38.155113 161.07048 37.358196 165.065079 25.149132 165.069702 31.076239 175.050095 42.100704 176.074127 36.966969 178.064316 21.905951 183.059265 38.530598 184.055817 36.808636 185.056778 19.029419 185.061295 30.178905 186.071182 41.472607 189.065689 170.599609 194.049957 41.153038 196.055176 45.759632 196.067047 119.24617 197.059341 38.738564 198.071945 124.405861 198.080505 47.637638 200.050949 25.625845 207.056427 21.244453 209.060745 67.640137 209.069901 46.49437 210.056488 62.625309 211.080673 26.024927 212.068237 24.961506 212.074142 77.100739 213.071838 27.978487 221.059967 27.04999 222.072479 133.300354 223.066238 82.785645 223.072723 39.239262 225.080551 102.092987 226.061218 23.862364 235.078156 17.93729 236.074753 20.599657 236.085037 109.08493 237.07103 66.388786 237.081238 132.260666 238.069565 29.94787 238.101776 17.913998 239.061676 39.275181 239.096786 84.470184 240.069077 34.117252 241.080139 60.616329 249.061707 39.252083 249.070007 42.725147 250.075653 42.563576 250.086899 40.719883 251.061035 77.408989 251.083801 59.359962 252.080002 31.638138 252.093369 877.710876 253.076263 57.680737 254.110611 192.958969 263.085419 56.741192 264.086151 21.992516 264.092377 349.346863 265.07135 36.824406 265.079315 56.786953 265.105255 25.162241 269.066345 50.730423 269.072968 233.865677 279.058197 53.031372 280.087555 254.816803 282.103851 1161.255737 282.116089 69.340546 282.122101 42.887711 283.100769 50.939678 291.075684 18.933846 292.088379 340.721649 310.049652 44.525639 310.099213 10546.494141 310.111359 33.699917 310.1203 87.311302 310.157227 26.584852 311.089935 16.3276 311.495026 14.744143 311.999359 14.686742 END IONS BEGIN IONS TITLE=CCMSLIB00016270505 PEPMASS=431.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=roniciclib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)C(C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F INCHI=InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25) INCHIAUX=UELYDGOOJPRWGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270505 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270505 SCANS=6703 37.007221 115.430618 39.023335 640.344666 41.03875 784.649292 45.033436 70.47567 55.05434 618.186462 55.059032 73.440903 63.985283 226.730408 73.064911 503.941406 90.999153 4487.100586 91.0084 74.909531 91.022087 73.942589 91.054626 128.811798 95.024925 58.256004 97.010208 52.828838 97.020164 82.763184 115.054604 1044.859619 116.015289 228.783722 117.042763 45.482414 117.057693 63.7038 118.010269 1867.036011 118.07547 66.58989 123.011978 65.852089 125.005966 113.976471 130.065552 492.56369 131.060287 52.099285 132.080963 146.342651 135.028641 136.214661 137.016006 88.63459 138.015762 203.526245 140.016724 387.447784 140.053009 79.232407 141.056824 71.641441 142.064667 940.552063 142.076126 60.360332 154.050186 69.273735 155.060089 247.963837 156.067535 317.79599 159.093094 185.576523 160.021118 89.665001 160.031738 53.92157 160.072769 48.685375 163.012482 234.517258 163.02179 561.424683 165.011749 3924.695557 165.025879 97.830956 170.007538 48.239067 184.031677 96.111069 184.064606 94.054413 185.069473 382.783691 186.046219 99.493797 187.032776 301.282593 189.080338 144.038818 196.050797 52.575722 203.028748 78.642189 204.037933 131.270111 207.08046 82.867409 208.086884 229.709518 214.012833 54.964222 226.075836 81.37088 228.054428 124.537376 228.091278 44.662445 231.024063 77.334969 234.015289 56.306057 234.046341 239.13707 234.06752 74.235008 236.081635 192.255508 247.092453 47.042522 248.048859 89.1716 250.043274 150.419785 250.065948 88.853767 253.045151 62.696281 253.069641 78.296585 254.055038 73.327293 254.071625 104.246613 255.059509 177.749527 256.034332 91.508621 256.088715 1697.13501 259.999969 568.167358 260.06485 154.851837 265.008545 64.95649 266.018982 47.564598 270.049591 269.490662 270.071686 411.452484 273.031158 65.510925 273.07074 301.018463 273.079803 59.485943 274.044006 86.868599 274.078583 1107.0271 276.054047 58.964962 276.094482 6059.811035 276.115143 55.136723 279.058655 212.110916 279.066437 59.963425 280.037018 53.050472 280.109833 54.351749 281.028442 163.089554 282.014496 6847.066406 282.03775 374.371277 283.007324 57.764343 283.02359 132.960037 286.026398 448.26889 291.062378 98.798737 293.077454 244.937561 294.073578 103.240623 294.085785 1630.95874 295.09198 1778.918579 296.087341 106.627296 296.114044 59.947987 299.041321 44.539391 301.013947 347.56192 301.03949 149.724716 302.006714 97.35347 302.020569 18253.519531 302.04361 1291.458618 303.03299 83.05072 303.052032 118.917366 304.036652 293.922852 307.012604 73.704216 307.023041 194.04068 308.093658 90.457939 318.040283 93.991928 321.04068 57.112129 322.045624 1518.010376 324.041199 197.202927 325.026611 157.781265 327.027618 1166.121216 339.061615 59.065002 339.072937 2978.878174 340.071869 188.67215 341.041534 126.911491 341.049713 53.92186 342.038483 76.695137 342.053009 1643.630127 356.072388 46.222321 359.078522 10655.222656 361.07312 188.135391 374.079468 461.423889 375.105713 53.240627 431.135437 1199.661255 END IONS BEGIN IONS TITLE=CCMSLIB00016270506 PEPMASS=421.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2213264 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(-n2c(-c3cccs3)nc3c2cc(OCCCCCC(=O)O)cc3)cc1 INCHI=InChI=1S/C24H24N2O3S/c1-17-8-10-18(11-9-17)26-21-16-19(29-14-4-2-3-7-23(27)28)12-13-20(21)25-24(26)22-6-5-15-30-22/h5-6,8-13,15-16H,2-4,7,14H2,1H3,(H,27,28) INCHIAUX=UURYBBLKQRCVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270506 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270506 SCANS=6704 41.038567 213.496277 44.978897 50.677937 69.069717 348.973145 78.03437 59.132847 81.033211 194.359558 91.054405 115.789116 108.042259 149.061417 110.004951 227.818878 118.063461 108.919731 128.049026 86.081703 128.063431 305.435791 129.067703 110.944084 135.027145 254.343201 142.063995 114.509087 143.084061 254.851624 146.059479 347.14032 154.065567 671.181091 156.044815 119.78183 162.037994 241.668869 168.081329 373.987732 169.088379 715.769409 172.021729 104.681709 173.028412 367.585388 180.08284 271.766998 180.101456 86.965729 181.089111 197.645966 183.067139 2664.712158 184.064606 67.800781 186.024796 77.491165 186.048416 72.766846 187.030319 137.074051 190.031631 457.150055 195.091202 138.886169 196.077026 120.640892 197.086105 66.894722 198.091064 283.44809 199.097275 147.061905 199.735245 13.044386 215.025482 115.796654 223.086182 45.316395 239.891541 80.514839 248.097198 70.098114 262.110748 103.647537 273.102478 121.24398 278.089355 334.158234 290.082184 134.638092 290.090393 73.433838 305.073212 197.622086 306.082764 6650.399902 306.957245 29.972059 307.075378 105.232269 307.090271 30772.638672 307.11145 166.468781 308.078094 350.723541 308.191254 30.356823 308.464142 41.875317 308.777405 24.83877 308.862976 36.723244 309.07608 107.953323 309.101715 144.36853 309.734375 16.062433 319.091461 129.794449 375.148193 146.87796 376.154297 121.547409 403.147705 450.181305 420.64621 19.716728 421.130707 50.04961 421.158508 63908.175781 421.182617 787.363342 421.432678 28.896612 421.536285 96.406433 421.956726 21.039949 422.048737 65.420891 422.41098 11.634766 422.441742 36.199814 422.467438 12.603254 422.477142 62.793232 422.516266 19.825602 422.83963 24.134926 423.059143 25.313623 423.122192 17.751635 423.156494 699.259399 423.22113 27.957808 423.406555 24.92886 423.713776 30.720123 423.915649 14.818054 END IONS BEGIN IONS TITLE=CCMSLIB00016270507 PEPMASS=316.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c([nH]1)n(CC1(OCP(=O)(O)O)CC1)cn2 INCHI=InChI=1S/C10H14N5O5P/c11-9-13-7-6(8(16)14-9)12-4-15(7)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16) INCHIAUX=IMAMTECZRBMXGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270507 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270507 SCANS=6705 41.040894 86.554718 43.019058 477.164886 46.968777 93.140251 53.039234 621.960266 55.030411 107.601021 64.978638 4045.819824 71.049377 3856.349365 80.024689 110.546791 82.989159 87.069107 94.989105 1726.620117 107.03476 128.411179 109.050293 145.8358 110.034439 1721.961914 112.999573 364.64975 120.080162 59.698196 126.064804 90.11837 135.029861 4950.238281 152.056747 8390.678711 152.074326 138.849762 153.038666 230.741364 165.029572 428.688538 316.075714 75.928276 END IONS BEGIN IONS TITLE=CCMSLIB00016270508 PEPMASS=444.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lanraplenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1 INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29) INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270508 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270508 SCANS=6706 42.034271 153.762497 56.049763 1110.704834 56.056015 68.411163 68.050133 85.425209 70.065636 425.672333 77.037964 72.222336 82.063667 51.734905 84.080917 5412.892578 84.088158 79.109741 86.068832 43.113995 86.096359 30.293196 96.081535 114.957718 104.05056 139.476685 111.091927 175.050812 114.091309 268.934967 117.058151 130.450638 118.064148 164.296188 120.080086 118.693619 129.100494 124.977486 130.064331 246.476364 132.068604 261.175232 132.080994 611.058472 134.083282 116.382057 144.077911 58.661507 145.074982 58.764851 145.088165 256.010071 147.088165 52.453011 160.098328 121.629333 173.10907 176.003876 228.101822 111.085663 228.116898 45.76033 314.116058 32.249817 316.131531 242.767273 317.115295 23.415001 317.127899 267.946411 329.12619 284.941925 331.13092 46.211597 331.143036 251.488159 343.13443 61.271446 343.142029 591.048279 345.157715 463.69397 357.15686 694.253052 369.154755 95.294144 370.15152 107.473106 371.171661 362.99527 384.168915 125.468773 385.176514 3855.834229 386.201172 52.203571 399.190308 491.137909 413.20752 555.129822 414.2146 3193.867676 415.185883 365.090546 415.189026 51.90937 444.225983 7066.014648 444.252777 94.396271 444.259796 13.508751 446.299438 17.63628 END IONS BEGIN IONS TITLE=CCMSLIB00016270509 PEPMASS=375.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1 INCHI=InChI=1S/C15H20N4O6/c1-8(2)13(22)24-6-9-11(20)12(21)15(7-16,25-9)19-5-4-10(17-3)18-14(19)23/h4-5,8-9,11-12,20-21H,6H2,1-3H3,(H,17,18,23) INCHIAUX=ZITHQKXESSEFHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270509 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270509 SCANS=6707 83.060654 253.721725 126.0662 1156.130737 148.047729 127.294151 154.049774 87.669998 186.019608 174.365417 283.126251 492.580627 END IONS BEGIN IONS TITLE=CCMSLIB00016270510 PEPMASS=436.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Milveterol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1 INCHI=InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29) INCHIAUX=BMKINZUHKYLSKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270510 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270510 SCANS=6708 77.038757 984.748352 79.054298 2669.770508 91.054497 956.316711 92.048729 152.735184 93.057091 487.423981 93.069466 1517.495239 102.978111 62.024689 103.054161 13954.19043 103.06694 106.941277 103.350311 17.45471 104.932404 14.700139 106.065231 130.753342 118.065872 1207.483887 119.047501 112.289108 120.05632 56.340351 120.080765 73855.429688 120.093262 810.196777 120.399246 73.269745 120.406181 36.070419 120.684486 20.935671 120.793861 14.337048 120.80233 23.520218 120.862587 13.626418 120.876389 35.516354 121.041855 35.568481 121.064888 7251.496094 121.227921 20.318178 121.251114 44.174358 121.337456 25.879616 121.673088 30.130978 121.683525 13.299039 122.059395 125.757645 122.234406 17.322912 130.065033 259.240143 131.070251 53.258179 135.092743 202.48703 136.07695 421.926544 144.08017 222.473923 145.082565 158.533554 146.08403 44.577 147.092041 604.715576 209.120514 681.26825 222.126862 776.671265 240.055084 88.071686 240.138657 21308.734375 240.157303 40.214928 241.511337 22.370045 297.148132 469.92865 298.154877 2165.494385 418.214172 109.671509 END IONS BEGIN IONS TITLE=CCMSLIB00016270512 PEPMASS=418.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24) INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270512 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270512 SCANS=6710 39.023628 175.261032 41.038876 661.42157 43.01833 75.128929 43.030231 173.365143 43.054489 1427.981445 43.058346 43.353035 45.034679 57.057724 45.045063 349.110321 55.056126 39.489468 57.033463 295.790833 57.069847 506.611969 60.044445 52.613335 67.029152 50.999298 67.054276 99.538788 69.070992 57.712265 70.039223 30.542456 71.049896 14.622677 75.044403 86.882233 77.038414 26.289196 78.036804 93.023605 79.054817 21.293402 80.050194 176.231308 82.063522 39.920666 85.028442 354.66391 85.101082 892.333008 89.058891 262.785522 90.032722 190.33757 92.050034 356.492126 94.066673 42.733959 95.060898 65.487961 95.085503 102.967903 105.044601 83.2537 106.052536 268.27243 106.066559 35.360973 113.095879 946.321167 117.044876 330.200745 119.060776 586.799866 121.062508 164.769394 122.071236 11.417105 131.060211 79.600624 131.10701 75.463432 132.032364 42.262997 133.039398 671.74353 134.057602 80.75692 134.07193 349.516998 135.054901 219.382263 143.046463 46.283566 144.056015 923.339905 145.038467 41.586697 145.056961 22.656708 147.056107 170.642487 147.076218 20.055498 148.048645 31.244139 148.074448 1315.522217 148.082062 50.545807 148.09108 37.694614 148.82991 38.46862 149.074402 47.763096 149.089752 61.921162 149.096939 20.818449 159.042053 32.61869 159.064743 135.404358 160.051514 189.46254 161.082153 9923.904297 161.092102 96.121269 161.09874 47.10144 162.065552 28.373802 162.080933 193.095886 163.053238 44.38168 170.058731 14.446062 171.0634 20.629038 171.070419 58.734676 172.049316 174.196884 172.062973 96.470459 173.080734 131.802322 174.064346 44.048904 175.061905 656.446472 176.095459 62.104183 177.077057 894.408752 186.050217 11.68571 186.077896 931.752197 186.123093 26.268732 187.062012 10.391756 187.078796 25.842525 187.09436 27.549561 188.079193 82.488579 188.09314 816.134155 188.100662 13.314132 189.076935 6250.976074 189.087234 60.561428 189.099762 21.489075 190.071228 45.425682 190.075104 15.179036 191.093414 24.326313 200.093353 111.329742 201.063354 10.150315 201.072113 47.573338 202.072098 451.388947 204.086075 417.734009 204.097595 85.460243 205.072662 327.622955 214.071655 84.978355 215.065186 23.89592 215.092575 164.867737 216.087769 12620.793945 216.103928 52.308022 219.086914 66.971527 228.088531 106.037964 229.073624 64.253242 231.087921 57.024544 240.086105 10.049133 242.101562 15.855608 243.087662 229.2966 246.096207 58.334698 252.093185 47.044666 261.100342 121.581001 270.0961 89.575127 279.10788 186.930496 288.110321 340.119568 306.10614 37.993404 306.120117 256.724854 391.193848 16.842747 391.201569 28.835028 400.193451 16.954788 418.208282 341.785675 END IONS BEGIN IONS TITLE=CCMSLIB00016270514 PEPMASS=447.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Atuliflapon [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-c2ccc(C(=O)C3CCCCC3C(=O)Nc3c4C(=O)NCCn4nc3)cc2)n[nH]1 INCHI=InChI=1S/C24H26N6O3/c1-14-12-19(29-28-14)15-6-8-16(9-7-15)22(31)17-4-2-3-5-18(17)23(32)27-20-13-26-30-11-10-25-24(33)21(20)30/h6-9,12-13,17-18H,2-5,10-11H2,1H3,(H,25,33)(H,27,32)(H,28,29) INCHIAUX=ROTWSDMXHVGAHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270514 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270514 SCANS=6712 42.034584 87.113556 67.055099 229.074203 77.038139 87.109047 79.054756 63.391384 81.043945 108.784485 81.069672 806.323547 83.059631 48.779964 91.054314 1023.149597 93.070923 127.397873 95.060745 73.997101 103.054871 307.438538 107.049385 83.724945 109.064896 306.961365 116.049576 263.517731 119.049126 159.720779 124.049408 49.499474 128.049561 54.920444 128.059677 81.8097 129.070129 150.450165 130.064896 1543.574585 130.073395 50.597309 136.052536 53.731297 141.07074 83.25943 142.051987 213.73053 152.06282 164.624908 153.068558 99.756943 153.07785 307.007141 156.065674 126.863609 156.070862 118.883484 157.076691 4512.583984 157.092087 47.298637 163.061356 390.295624 165.068512 107.79789 165.075821 152.330276 166.073898 69.34111 167.086807 270.657532 169.076828 29.383493 170.077164 48.628242 171.091675 1462.13147 179.056351 129.770676 180.078018 89.361992 181.101547 127.391396 183.091507 139.313141 185.070984 34072.84375 185.085449 523.608276 186.478958 19.208944 186.698471 25.110762 193.090149 18.209776 194.094894 59.243011 197.107407 40.436954 201.100876 87.935463 207.089584 48.179462 208.115723 69.558456 209.107391 94.594696 213.099503 101.322235 219.090958 53.492104 221.106735 154.528778 234.115402 49.569145 239.15416 713.940125 243.125092 582.133301 248.127762 89.217346 249.138672 7542.524902 249.220581 28.300789 250.129471 21.441736 251.154739 1480.101562 267.148438 1956.755005 271.11908 5332.186523 272.320038 13.5274 277.121979 22.986601 277.133789 3841.53418 277.14502 68.164764 278.145935 54.384502 295.144836 3479.12085 295.155823 68.558846 296.140167 167.546555 401.210114 2117.688477 401.236572 15.341278 411.196655 146.066315 412.204498 27.743822 429.204041 6213.590332 429.226288 98.653534 429.231323 36.477436 430.187592 191.308563 END IONS BEGIN IONS TITLE=CCMSLIB00016270516 PEPMASS=340.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1262770-73-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1 INCHI=InChI=1S/C18H21N5S/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23) INCHIAUX=DGRJOOOHPBSAHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270516 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270516 SCANS=6714 41.039856 61.386086 43.972427 57.696297 44.979694 5590.463379 44.985416 76.907562 45.978508 138.067429 46.975529 111.075348 57.06987 97.513115 70.936607 38.172821 70.984497 126.202095 70.99511 33882.214844 71.005318 227.187439 71.239624 27.750746 71.540123 14.757248 71.549355 24.207821 71.684959 18.419699 71.767998 16.01935 71.814438 16.003805 71.927307 16.054287 71.993965 124.890518 72.595711 13.97588 72.990662 521.491272 77.037575 97.432274 77.040596 33.764889 81.045898 34.48024 83.04776 58.797962 89.038826 59.546219 94.038445 130.562592 103.054726 99.499962 104.049721 12333.342773 104.061714 147.634094 105.143211 13.278095 111.06723 374.283722 121.011276 51.854546 121.050499 51.708424 123.063812 62.350075 123.066849 99.270439 130.064865 245.133087 147.025879 948.371338 161.080521 52.824203 165.11377 221.327408 167.128281 348.819031 173.031204 41.548683 174.000259 10.106106 174.037186 37935.605469 174.051971 225.723434 174.40657 29.595495 174.888458 10.098601 174.943909 19.392757 175.16362 11.594033 175.182327 14.637224 175.270203 31.569952 175.286697 10.374022 175.59549 24.463999 176.032944 732.553711 176.052338 33.465591 179.129669 144.746689 184.089752 109.607254 189.112167 32.35746 203.131958 35.217949 204.132874 56.842575 204.143112 57.887535 237.110474 29.816629 237.116837 353.373108 284.094696 315.501129 284.103149 174.214417 340.14563 60.095757 340.159515 5609.816406 342.153046 46.724415 342.169434 40.935432 END IONS BEGIN IONS TITLE=CCMSLIB00016270517 PEPMASS=448.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elvitegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270517 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270517 SCANS=6715 39.023319 736.394958 41.038929 1519.607422 43.019138 66.333061 43.054462 142.387161 45.033772 2835.421143 57.070435 226.514145 67.054031 144.699234 69.070213 3463.667969 69.078102 52.715305 118.065987 50.760674 130.065308 194.00621 143.005951 8365.016602 143.017715 97.233498 145.003662 1113.552002 145.051895 39.741337 156.04245 183.893265 173.047333 205.154739 184.038269 307.667023 184.051041 12.705994 186.05481 383.217133 214.049454 666.266602 214.078857 84.635841 238.06427 33.748249 245.041611 74.924591 256.037537 39.678448 273.034576 399.09848 275.032959 107.220963 316.054626 138.2957 329.025085 102.296822 344.031311 15.013589 344.049072 54907.082031 344.070831 687.358337 344.587311 13.973275 344.796051 19.385263 344.995056 34.304733 345.028473 38.232449 345.037476 39.552486 345.411682 11.345821 345.64859 28.204937 346.057678 334.008453 346.067139 39.262493 362.059265 2930.471436 363.082489 22.953672 430.106049 264.494263 430.122345 22918.085938 430.145355 286.875031 431.357422 21.820837 431.850891 21.496479 431.903107 12.527373 448.133545 2164.922852 449.129211 34.771839 END IONS BEGIN IONS TITLE=CCMSLIB00016270518 PEPMASS=470.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elvitegravir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30) INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270518 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270518 SCANS=6716 426.126038 178.340881 428.121338 141.666946 470.11264 994.718628 END IONS BEGIN IONS TITLE=CCMSLIB00016270519 PEPMASS=561.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP6432 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1 INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31) INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270519 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270519 SCANS=6717 44.050255 164.657059 45.034641 319.815979 51.023598 92.818916 53.036701 29.935053 55.018085 142.378845 55.053879 217.210785 56.056953 57.577717 65.038467 160.620087 67.054756 822.928955 77.038475 2253.881104 77.045082 152.0298 78.046295 137.558502 79.054466 559.158203 80.062668 593.36084 81.065331 129.491928 81.070992 112.9589 83.013481 163.283264 91.054314 18485.716797 91.068268 88.009338 91.53521 17.704676 91.568604 16.288143 91.896957 15.973068 92.062881 80.894989 92.072556 64.859398 93.033653 99.333611 93.069862 6017.527832 93.081024 157.481323 95.049248 164.097183 95.08564 840.077881 97.065071 386.194244 103.053886 866.617737 106.041023 244.470383 107.049561 212.498337 108.056877 2123.716064 108.070007 43.611118 109.064751 1306.737305 110.999809 51.497063 119.049408 388.462921 119.060577 904.947205 119.068146 52.9053 121.029991 214.085693 121.064407 1599.912964 123.080261 16241.097656 123.091789 253.074326 123.098953 59.557178 133.063705 48.692501 135.04248 123.616173 136.051895 6514.742188 136.067245 75.610031 146.096222 91.212906 149.069672 196.236298 151.009506 78.888405 151.045013 71.620415 151.063583 114.75473 151.075043 16824.253906 151.091248 264.621521 152.224106 25.896318 152.289886 31.315653 153.089966 94.119072 169.086197 2134.267822 169.095871 50.752464 179.008942 40.718941 179.027298 49.452477 179.038315 71.239899 179.047958 54.075592 179.057175 111.931824 179.070251 119439.484375 179.086639 1426.657104 179.105057 19.016039 179.175644 18.431278 179.197205 21.644339 179.458801 118.11203 179.467239 92.578384 179.728638 41.64534 179.751038 67.512589 179.772858 38.212395 179.791946 52.64257 179.846695 25.633963 179.924057 24.911945 179.972382 24.525072 179.992096 34.098133 180.031967 31.483618 180.057266 24.076591 180.099411 18.075655 180.123474 39.03363 180.15123 23.504368 180.215012 31.410004 180.238205 27.828878 180.282837 17.576952 180.314117 50.356575 180.348068 41.029568 180.395813 24.82312 180.401825 22.143042 180.539291 10.353645 181.036118 31.605959 233.11412 31.843563 258.106659 117.727356 561.3349 42.736282 561.353577 20.530457 563.377625 69.41684 END IONS BEGIN IONS TITLE=CCMSLIB00016270520 PEPMASS=583.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP6432 free acid [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1 INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31) INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270520 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270520 SCANS=6718 458.151062 9151.795898 476.161926 4086.329834 476.196716 47.685413 END IONS BEGIN IONS TITLE=CCMSLIB00016270521 PEPMASS=468.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lomibuvir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30) INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270521 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270521 SCANS=6719 55.054882 151.428253 81.068565 107.273819 97.067177 150.079071 206.063049 554.927979 208.077972 188.08493 244.075851 129.04393 268.115112 299.966797 286.125549 2339.552002 304.136688 1077.127441 326.121979 253.892624 END IONS BEGIN IONS TITLE=CCMSLIB00016270522 PEPMASS=446.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lomibuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1 INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30) INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270522 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270522 SCANS=6720 39.023445 59.335735 53.038441 211.529388 54.033646 91.115837 55.018391 103.396042 55.05442 4410.867676 55.05933 79.038857 55.063713 28.851496 57.070431 284.300537 58.995628 166.009445 65.039474 67.550957 67.053291 159.769669 69.069992 508.56723 73.010971 68.131821 77.038727 451.320862 79.054398 1451.074219 81.033829 65.325333 81.069969 3046.176025 81.079117 56.324482 85.010025 95.676247 91.05407 224.162033 93.069229 226.359222 94.062454 191.975616 95.048409 232.479431 97.011909 117.272949 97.065208 820.858643 97.101044 4024.404297 97.108017 109.277977 97.113876 72.224594 99.026955 42.712288 105.070305 211.324921 106.064156 60.405441 107.04921 239.770737 111.026031 132.87822 119.085098 188.765442 122.003609 66.667091 122.060768 386.987579 123.026337 197.190033 124.021324 173.226288 125.041557 108.208557 128.050644 73.057945 128.062057 113.74791 129.069855 185.946228 130.064499 156.305069 131.085022 201.696777 132.080765 326.861969 137.040222 183.461105 144.080734 268.326599 144.091232 59.549324 147.101685 69.335808 148.032913 82.823792 149.039734 127.263306 151.056946 39.858315 158.095627 84.542595 159.105209 42.271549 160.076569 116.430008 162.035675 98.797501 162.048004 57.550251 163.044724 435.677887 163.058655 54.409966 165.071915 207.437836 167.067154 28.641146 169.090057 60.673809 176.047287 76.078598 177.057587 57.610504 180.084152 455.188751 184.11026 82.588196 185.118744 91.573685 188.052795 52.126266 189.054947 55.266468 190.066467 93.481163 191.039749 51.762726 192.085663 247.858047 193.052811 53.807133 200.053467 77.886711 202.070419 120.586174 206.063248 4022.210938 208.059631 168.186737 208.079956 1692.421265 210.07338 37.505188 210.128586 54.559319 216.08078 116.853081 216.08522 164.548233 217.056244 95.141098 218.100693 96.487762 224.073318 159.038193 225.151932 150.380417 226.079514 73.872009 230.063293 458.38504 230.099335 176.666611 232.072159 20.696083 232.079834 235.127533 232.085724 23.584112 234.129257 42.027695 235.135193 115.460556 241.106445 13.559838 242.099472 312.402374 244.080292 922.61438 244.11467 342.021515 252.136124 161.39325 253.090012 230.871262 258.095276 171.907272 258.130798 1790.103027 268.115234 2965.689941 268.131378 52.149666 269.129517 22.427803 270.096436 102.273087 271.101471 1282.081543 271.112274 132.602234 276.142609 215.03949 286.04184 62.368366 286.125977 18239.173828 286.150055 32.604298 287.308777 12.461435 288.118561 193.344101 288.124237 303.768494 304.136749 7215.076172 304.171936 64.667702 305.131378 196.331985 END IONS BEGIN IONS TITLE=CCMSLIB00016270523 PEPMASS=513.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-625433 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1 INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33) INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270523 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270523 SCANS=6721 45.033821 139.871384 53.040096 68.986855 55.054882 103.719673 65.037979 212.046219 80.049866 1155.644287 81.045143 78.265808 86.006714 411.549133 91.054169 572.356079 92.049522 845.693115 92.05526 132.870728 93.06649 56.44717 94.065605 457.785309 95.059937 226.639832 98.006111 68.539825 105.069878 831.388184 107.084976 214.78894 113.069847 119.24118 119.084305 145.602371 121.064873 575.352539 122.035339 30.631639 122.071602 2395.870605 123.081001 281.904785 124.021698 202.286209 124.075386 1665.315186 131.085251 733.076416 133.068832 128.302719 133.075363 63.069717 133.10051 180.364639 135.0802 571.538452 136.021759 225.097549 148.021301 141.827484 148.08847 680.75116 156.046265 62.448811 160.0867 2494.012451 160.101257 16.247919 163.111603 400.754272 163.117859 125.061386 168.047592 64.026779 176.081787 267.874176 177.047562 671.998535 181.123123 75.813454 190.955078 39.45916 191.091827 63.206463 191.106598 12744.19043 191.1259 81.257904 191.905792 25.692234 192.207275 26.897018 202.046555 70.577431 209.072769 191.010513 245.085541 2597.223633 277.111725 9665.654297 435.186432 56.478336 445.171417 95.42675 445.179382 292.801086 467.212494 108.396202 END IONS BEGIN IONS TITLE=CCMSLIB00016270524 PEPMASS=535.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-625433 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1 INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33) INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270524 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270524 SCANS=6722 94.066399 153.189072 122.069893 460.695831 124.075699 289.19696 160.089096 174.421448 245.083694 88.455139 277.111877 3302.661377 299.094055 1170.781372 421.238312 30.128223 491.21167 123.46167 535.202881 289.249908 535.324707 29.682709 END IONS BEGIN IONS TITLE=CCMSLIB00016270525 PEPMASS=474.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=raloxifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2 INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270525 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270525 SCANS=6723 39.022903 260.198212 41.03886 1057.676758 42.034412 99.937134 43.041924 159.291321 43.05508 23.98073 44.050037 1627.985352 51.023594 95.600525 55.054379 2357.25708 55.916897 28.710659 56.049511 2748.718262 57.252518 29.87118 58.06517 1522.36853 58.471989 22.682734 67.054573 212.841309 68.049576 97.286514 69.069824 5123.412109 70.065308 1251.180786 71.072098 52.529839 75.023117 164.70694 82.065361 208.311005 83.085426 181.080246 84.07225 26.500198 84.080513 24471.761719 84.091949 155.885086 85.096359 43.540985 85.104561 67.764954 85.118904 24.472322 86.095741 879.298706 91.054321 123.453003 95.084381 81.896484 97.087585 143.210129 98.096657 552.749329 103.01796 460.577606 110.096649 500.398956 112.088951 56.872097 112.112038 28714.529297 112.119514 81.905273 112.124374 206.840103 112.424606 11.454978 112.542068 14.735247 112.848045 21.319395 121.028839 316.865051 147.044022 1380.54126 197.059113 142.824493 269.026917 3320.382324 305.064392 124.702103 333.05957 57.171585 334.060669 52.80838 345.059662 292.313477 362.061371 597.66925 389.082977 80.119385 474.15274 118.461807 474.173798 22797.1875 474.201691 66.145966 474.590179 13.21016 475.158142 311.58316 476.087891 21.100878 476.219238 38.972519 476.501343 15.011646 476.775665 25.833532 476.978943 16.104931 END IONS BEGIN IONS TITLE=CCMSLIB00016270526 PEPMASS=353.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC(F)(F)F INCHI=InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2 INCHIAUX=WYCLKVQLVUQKNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270526 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270526 SCANS=6724 77.038383 890.915283 91.054588 1107.359619 104.049515 4510.849121 105.033035 130.893478 106.064995 57.099468 110.998642 79.847267 116.050339 203.306473 117.05571 180.737778 118.063675 52.049248 125.01416 122.80426 145.049713 47.464432 151.01738 1064.278931 152.0616 61.569557 165.068298 158.217804 166.007431 60.534428 166.076248 103.981941 167.079437 64.44664 179.011108 114.876938 179.073669 118.534126 182.016083 147.51355 185.044769 119.253975 190.067398 83.30143 191.072235 97.43248 192.082382 79.098648 193.090561 292.187592 195.047775 202.790558 199.025162 43.866219 200.011688 108.821114 202.023117 219.352097 203.076599 107.367004 204.078232 122.473007 205.077072 45.395645 205.08873 87.309135 206.084137 1424.411133 214.043335 153.410309 214.068542 40.676071 216.067642 128.897324 217.073273 80.155708 220.010925 99.870895 220.101486 109.02993 223.075577 41.09116 224.024704 34.686703 226.04158 253.300461 227.051086 552.553955 227.996155 106.108505 228.005661 60.382633 230.017944 767.179077 234.080429 302.150085 235.08989 101.072739 241.05246 143.503769 242.036423 71.78669 242.060715 184.949738 242.078186 103.116173 243.044128 148.929214 243.051758 73.65004 247.0233 94.973885 247.999313 66.497009 248.008347 2986.526611 249.082565 137.237579 249.102661 66.108711 249.998337 76.55172 250.006271 69.648018 250.024994 799.325867 250.09108 48.58857 251.040634 62.025829 252.041534 73.149666 254.058212 184.597473 255.049088 65.494408 255.06955 45.998104 255.083694 85.376305 258.049255 220.034698 269.047913 2886.852783 270.055634 2974.327148 270.082245 44.211761 270.098663 164.59082 271.081909 83.564804 272.052887 327.866241 275.090912 95.958282 277.077271 238.448669 278.054871 545.296936 278.078156 117.145653 279.084198 35.683907 285.061981 99.278969 290.076569 280.187439 290.103363 342.209839 297.084106 2978.913086 297.095215 63.118725 298.058838 114.423378 298.0784 184.64476 298.091339 3861.498535 299.065369 35.700432 305.064026 138.17189 313.053802 557.944458 316.628387 31.499023 317.088562 1739.640381 318.072113 36.842506 318.097198 9437.154297 318.115509 74.221031 319.085419 167.302383 325.071472 136.856598 326.055573 324.067535 326.072601 33.103523 333.06012 22600.351562 333.086273 56.973629 333.094604 32.762783 333.351746 33.859699 336.040283 66.443489 352.980591 31.689171 353.040924 138.775116 353.046021 34.685448 353.066223 49624.382812 353.089508 371.630951 353.448242 29.724977 353.61203 47.376064 353.623901 71.79744 355.080261 67.943207 355.090363 28.38533 355.368561 42.353474 599.581421 53.337948 END IONS BEGIN IONS TITLE=CCMSLIB00016270527 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1 INCHI=InChI=1S/C15H20N4O6/c1-8(2)13(22)24-6-9-11(20)12(21)15(7-16,25-9)19-5-4-10(17-3)18-14(19)23/h4-5,8-9,11-12,20-21H,6H2,1-3H3,(H,17,18,23) INCHIAUX=ZITHQKXESSEFHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270527 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270527 SCANS=6725 22.80257 52.287025 23.256847 54.474461 43.01791 119.493614 43.054382 321.428009 44.058372 115.504433 47.190922 46.166553 54.033401 83.452354 55.018341 198.627151 56.049419 1626.064331 56.621906 10.938083 57.033447 79.53376 57.619938 22.877855 66.033562 794.264709 66.040268 90.672386 67.017715 144.801041 67.028931 91.582733 68.011696 191.431595 69.044487 227.231033 70.028259 92.636932 71.024071 62.222439 79.052643 37.232555 81.044289 367.734833 82.029236 263.055389 83.06028 7377.549316 83.567627 41.511215 84.056923 43.553284 85.027954 626.673767 85.039215 169.218079 89.059761 361.92572 95.023598 2498.888428 95.033836 71.948334 96.008385 312.53244 97.012383 38.946766 108.05545 11398.541992 108.067596 46.086876 108.230461 13.893784 108.725449 23.686918 109.039368 9536.039062 109.051697 185.05484 109.90451 10.358251 109.961823 13.014407 124.049599 140.887527 125.702026 40.058342 125.868813 48.077518 125.93721 50.01165 125.988365 71.560562 126.066261 107598.039062 126.080139 1245.270752 126.16169 14.125292 126.236206 37.782776 126.392975 211.121353 126.400047 155.144424 126.657898 23.505577 126.739571 10.065784 126.821716 29.473507 126.828072 30.739304 126.866203 29.374109 126.876823 11.83269 126.961464 27.205845 127.003136 15.227372 127.062866 430.90863 127.140579 20.642538 127.320526 25.790045 127.426559 29.895891 127.44783 23.912607 127.967514 21.423077 128.673492 10.343978 129.448212 22.612196 130.356461 26.716858 228.082321 46.063614 END IONS BEGIN IONS TITLE=CCMSLIB00016270528 PEPMASS=434.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mycophenolate mofetil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3 INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270528 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270528 SCANS=6726 21.151445 21.713825 28.222242 31.711262 30.502884 28.668615 41.038971 182.869583 42.034077 1296.860352 43.05479 86.886917 44.048988 44.944546 45.032982 102.716515 53.037682 45.610424 55.018314 70.121101 56.049473 99.481316 57.070187 105.150009 58.065308 410.541779 66.047089 75.218529 67.054169 292.487335 68.049026 200.266998 69.032928 14.437892 69.070793 150.853363 70.06501 7172.944824 70.070793 59.254925 70.075569 88.360573 79.054085 679.896851 79.064323 30.047024 81.027946 20.002279 81.069519 1653.084473 84.080658 2126.917969 85.051239 86.85627 85.079575 54.640736 86.061386 101.015221 86.096619 971.674805 87.042717 53.669281 88.076141 174.345612 91.05455 482.812103 91.0578 65.541786 93.065979 49.435215 93.070732 96.693359 93.308342 28.56671 97.064117 424.716003 99.049011 55.367283 103.053925 373.914368 109.064964 826.405579 113.917107 40.876453 113.956543 27.408957 113.980492 60.717014 114.065865 84.227242 114.091118 41771.386719 114.103989 239.760452 114.107925 58.090248 114.280602 42.284164 114.368088 14.179513 114.402077 27.694845 114.409195 10.530827 114.707329 21.298849 114.755524 26.735878 114.788696 24.118126 114.869965 19.103205 114.952003 21.044727 115.088081 51.628265 115.451042 28.230305 115.490852 13.399807 117.06916 31.213612 119.085541 76.578156 121.063568 142.952438 124.050095 114.855705 130.087036 147.559448 131.047607 136.865646 132.101562 3776.238037 133.06601 38.635849 135.079681 126.351135 139.075974 377.139801 141.091049 269.841003 146.111679 40.818344 147.043289 51.442776 149.060287 409.672424 151.037048 52.230152 153.054153 16.616781 155.08078 66.409737 159.043625 3674.503418 159.057571 50.269962 159.077774 32.621563 161.059128 58.017021 162.061966 32.633934 167.070267 57.334999 174.102798 193.315628 175.111801 97.387154 176.080795 25.454622 177.053925 672.829163 178.219788 14.459122 179.072266 103.434074 180.038071 16.851566 189.127762 41.176434 193.048538 142.048645 195.065125 6094.489746 195.077759 131.339081 195.870163 13.447984 196.57782 20.705858 207.064987 4561.207031 207.080566 32.006268 219.064163 137.545761 239.121262 32.88372 261.111755 741.261963 275.127075 44.169647 285.102478 215.684036 285.112579 3866.975098 285.281372 10.987988 303.114899 75.846466 303.123169 1154.147095 304.138641 58.662003 347.149323 359.027039 348.933899 25.845629 434.192749 83.632828 434.218231 1986.166382 435.226868 74.809761 436.213257 18.026745 END IONS BEGIN IONS TITLE=CCMSLIB00016270529 PEPMASS=456.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mycophenolate mofetil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3 INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270529 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270529 SCANS=6727 70.065125 496.649475 84.081223 156.607819 114.091171 3795.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016270530 PEPMASS=454.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1OC(=O)OC(C)C INCHI=InChI=1S/C17H25N3O10/c1-8(2)26-16(23)29-12-10(7-21)28-14(13(12)30-17(24)27-9(3)4)20-6-5-11(19-25)18-15(20)22/h5-6,8-10,12-14,21,25H,7H2,1-4H3,(H,18,19,22) INCHIAUX=DLWMEBWXSOSHFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270530 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270530 SCANS=6728 128.046051 25.889839 264.060516 48.532276 282.071136 174.354721 308.047485 71.739662 308.051575 10.363688 308.055664 31.030993 350.095551 17.570175 END IONS BEGIN IONS TITLE=CCMSLIB00016270531 PEPMASS=432.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1OC(=O)OC(C)C INCHI=InChI=1S/C17H25N3O10/c1-8(2)26-16(23)29-12-10(7-21)28-14(13(12)30-17(24)27-9(3)4)20-6-5-11(19-25)18-15(20)22/h5-6,8-10,12-14,21,25H,7H2,1-4H3,(H,18,19,22) INCHIAUX=DLWMEBWXSOSHFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270531 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270531 SCANS=6729 21.502914 31.609703 23.352077 67.036438 24.243881 67.036438 29.406067 25.496361 39.02351 321.897156 41.038876 772.707642 43.018341 609.190857 43.028877 65.302429 43.643749 25.715914 45.033855 384.165161 53.039177 155.828094 54.114365 46.271175 55.017715 1176.170898 55.0289 406.854706 56.01265 155.278656 56.916439 33.348186 57.033466 2759.104736 57.043419 28.493349 59.049263 264.953979 61.028919 458.427124 63.007698 335.071228 68.998497 21.653561 69.008827 134.451111 69.033516 10800.632812 69.044273 131.687943 70.340843 17.76454 71.013 1441.148682 71.026375 28.95199 73.028313 1598.999634 82.006096 22.246405 82.039803 4555.379883 82.05175 48.393021 82.728661 13.703321 83.023621 318.163879 83.611244 19.952412 84.120842 16.400581 85.02832 11956.939453 85.035484 79.596169 85.040482 11.919486 87.043549 556.035767 87.838379 16.957233 89.022308 107.104172 95.02372 104.861214 97.028389 10992.458008 97.034668 132.903427 97.042877 42.253696 97.325768 16.026114 103.035805 23.914955 110.034546 1524.721313 111.018257 12.624767 111.033195 52.122196 111.042458 2261.255859 112.026367 270.872528 115.03891 6621.770508 115.049469 70.368225 115.926689 25.397192 128.045334 24981.083984 128.057419 101.293488 128.067368 16.530243 128.668243 27.763004 128.678894 11.511926 128.877365 13.240649 129.019745 243.170395 129.042389 186.277283 129.439331 17.456709 133.04924 352.807587 141.018234 81.534592 159.029129 681.482666 159.039597 10.74358 170.09111 522.421875 177.039383 8348.730469 177.05632 53.065849 221.029205 1259.029663 221.475128 20.750307 END IONS BEGIN IONS TITLE=CCMSLIB00016270532 PEPMASS=440.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24) INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270532 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270532 SCANS=6730 61.029243 14.532756 67.017357 16.120537 85.100998 37.326 120.92865 12.297532 133.039871 15.491096 149.080963 68.703491 161.082764 119.291855 175.061462 406.893127 177.072449 39.236385 183.066345 23.384075 189.075623 26.709831 191.090561 15.468811 205.071411 41.935711 205.08522 15.888955 215.093063 35.849403 216.073318 12.633845 223.053711 12.675656 227.055328 70.13237 228.055466 17.844433 243.081329 60.41502 243.087357 324.992523 261.096283 127.06749 279.109344 30.287951 283.076172 30.516117 283.082367 36.905884 283.092377 15.05615 391.197418 16.034094 413.180695 25.388107 END IONS BEGIN IONS TITLE=CCMSLIB00016270533 PEPMASS=454.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30) INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270533 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270533 SCANS=6731 174.039047 200.092484 282.089172 19.793785 282.098358 64.554543 454.237061 18.947041 454.24234 322.340973 END IONS BEGIN IONS TITLE=CCMSLIB00016270534 PEPMASS=432.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30) INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270534 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270534 SCANS=6732 38.017033 80.584663 39.023216 94.234833 41.038181 297.925781 43.018391 180.164764 43.053993 883.898071 53.039139 144.77269 55.029881 27.341623 55.054581 231.830582 57.069935 840.023132 61.643795 63.681286 65.038498 841.819458 67.054543 229.039948 69.032532 53.51712 69.070038 214.200043 71.085358 877.267334 77.038071 185.007263 79.054008 1399.294189 81.069687 4717.112793 81.077011 40.521801 82.039261 172.292908 83.416695 10.813404 85.101028 627.090393 91.054153 14986.321289 91.063324 166.905869 91.070244 115.944046 93.069595 121.779503 94.04084 88.096153 95.085358 490.157928 97.063812 104.367645 107.035446 60.452847 109.05088 673.312134 109.064484 2440.11499 109.075531 40.674446 110.034508 4011.270264 111.080612 100.622101 128.045563 133.831772 134.045792 249.012924 135.029831 10734.057617 135.040527 38.972935 135.115524 71.590988 135.8974 25.390265 152.040482 114.787201 152.056595 42572.753906 152.070877 492.885773 152.157532 21.208586 152.415314 35.819355 152.422775 17.95507 152.714737 21.137297 152.801895 19.567192 152.995636 22.777599 153.040726 823.687561 153.097336 36.565243 153.130432 42.230183 153.24379 26.121323 153.472549 16.595484 155.145065 98.742889 260.113892 34.687454 278.123199 82.808983 278.128235 39.065559 432.259796 240.916641 END IONS BEGIN IONS TITLE=CCMSLIB00016270535 PEPMASS=735.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-9191 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COC(=O)C(Cc1ccccc1)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)NC(Cc1ccccc1)C(=O)OCC(C)C INCHI=InChI=1S/C37H51N8O6P/c1-25(2)21-50-35(46)30(19-27-11-7-5-8-12-27)43-52(48,44-31(36(47)51-22-26(3)4)20-28-13-9-6-10-14-28)24-49-18-17-45-23-39-32-33(40-29-15-16-29)41-37(38)42-34(32)45/h5-14,23,25-26,29-31H,15-22,24H2,1-4H3,(H2,43,44,48)(H3,38,40,41,42) INCHIAUX=YTMOQFAFGKLYIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270535 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270535 SCANS=6733 42.410259 16.730301 62.395729 13.2697 247.126801 105.362709 293.091187 468.697418 311.100006 1079.828003 329.113525 146.673035 430.170807 811.129883 458.174347 19.5394 486.23938 739.433777 514.230957 469.676788 598.010742 21.76848 735.373047 4599.041016 736.341797 23.405769 END IONS BEGIN IONS TITLE=CCMSLIB00016270536 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tipranavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270536 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270536 SCANS=6734 71.047234 97.266281 79.052589 78.358635 81.032356 59.623409 81.068291 78.993042 83.048828 130.767899 91.054329 3845.727295 91.064583 57.37685 93.05751 524.199951 93.069054 82.032448 94.06514 1416.345581 95.084831 128.117783 104.061897 123.525681 105.032349 220.211685 105.068306 281.588989 106.064934 1452.569458 109.028931 49.618015 111.044136 152.841614 116.06105 55.502815 117.069733 2427.651123 118.067947 165.573975 120.043976 478.869965 120.08062 1924.923096 121.088501 2856.506104 121.101036 62.166027 127.036789 63.1311 129.06781 189.484253 131.085175 179.564651 132.080444 451.111053 133.082367 108.109619 133.088516 2972.792236 133.09729 110.241127 135.043716 65.145111 138.069611 104.671364 141.06955 103.229477 142.077286 135.860718 144.081421 166.211914 145.064346 196.773941 145.100113 207.652191 146.059967 295.704926 149.060043 170.061508 151.07547 241.60817 153.0896 57.908756 155.087311 181.961853 157.065704 163.586411 157.08577 76.65963 157.100021 232.167206 158.058701 70.845955 159.080902 139.457428 159.116379 548.822266 160.075195 189.303268 163.074661 55.012009 165.09108 492.774048 167.085403 56.693493 169.102127 84.417969 171.08255 100.800812 172.039154 2288.788818 172.049927 118.652252 172.055389 58.628788 173.083527 398.121857 174.055313 475.680756 174.091339 797.540161 177.093536 51.790623 178.098236 366.155273 179.085617 91.682594 182.095734 66.577286 183.082535 124.047791 183.113419 135.347168 185.128586 138.11792 186.055527 243.665161 188.071136 137.025162 189.109833 62.695301 190.048416 221.617493 190.057159 90.658974 193.123886 108.223495 194.095703 341.728607 197.0616 82.070938 197.1297 59.584236 198.089142 72.548515 199.07341 229.79274 200.083939 314.139435 201.078705 4632.677734 201.089981 85.947464 201.128586 550.462769 203.089188 62.359539 211.076263 83.332558 214.087814 50.052109 214.121277 80.473373 215.082581 53.349808 215.091248 102.568108 215.142914 77.76992 216.105133 220.915024 223.134552 194.896423 225.129898 90.489243 231.124054 72.485535 239.075912 158.924881 239.108826 78.030647 240.104263 86.338615 240.115311 435.210663 242.117371 472.999512 243.13559 295.887939 244.134048 1071.583618 250.071793 97.687935 255.137909 88.62973 258.126587 122.98484 258.143982 87.0998 258.149689 251.829407 266.15387 556.910156 270.149719 2373.521484 271.156403 2514.858154 279.110291 778.397522 282.163452 107.418587 283.170044 1229.281982 288.157166 112.828941 303.041748 261.654846 304.134094 244.343567 314.154083 166.196014 318.148956 88.931923 328.167938 585.690247 328.176758 117.908577 329.020996 404.87677 332.165649 2605.229004 333.157318 101.702431 333.172852 7200.392578 333.188477 138.759216 343.073608 654.135559 343.187592 73.316689 346.180237 3761.388916 346.19519 168.50676 347.099884 1128.098633 348.231476 53.645283 357.194275 194.572906 357.209381 1501.790771 360.196411 369.500916 374.209625 83.543381 375.219757 4077.901367 393.232697 113.989082 411.062439 4490.601562 413.072144 51.095066 481.14444 172.45166 501.232788 127.224327 503.230682 68.651711 521.241638 959.832642 585.199585 545.078796 585.204956 454.707062 587.194092 157.158447 END IONS BEGIN IONS TITLE=CCMSLIB00016270537 PEPMASS=391.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ARILDONE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3 INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270537 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270537 SCANS=6735 29.830627 11.0 42.171238 11.0 53.168079 11.0 65.67157 11.0 69.072083 121.0 92.611984 12.0 105.749809 11.0 150.066605 168.0 179.995926 83.0 193.749603 11.0 209.937164 11.0 217.615967 11.0 224.848236 11.0 234.386536 11.0 278.585114 11.0 289.661255 11.0 302.644958 11.0 307.142548 11.0 310.476624 20.0 333.928619 11.0 372.26947 11.0 379.284149 11.0 391.161133 80.0 391.28537 53.0 393.210846 49.0 411.660339 11.0 444.726227 11.0 445.667358 11.0 447.499481 11.0 469.21994 11.0 469.53299 11.0 496.159821 11.0 505.368042 20.0 540.109009 11.0 554.197815 20.0 580.430908 11.0 630.316528 11.0 653.410217 11.0 668.219177 11.0 712.702148 11.0 753.695007 20.0 807.128052 11.0 820.623657 11.0 884.372681 20.0 919.044861 11.0 954.888367 11.0 1001.014709 11.0 1063.519043 11.0 1109.278931 11.0 1146.006592 11.0 1180.50293 11.0 1272.161743 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270538 PEPMASS=336.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=hydroxychloroquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270538 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270538 SCANS=6737 39.024292 174.116928 41.039406 243.355286 44.049335 248.477554 45.033886 381.999573 56.050114 121.899956 58.065887 883.031799 69.070175 823.032104 69.080688 58.922192 72.080521 787.322327 74.059509 221.572662 84.080536 204.178268 86.095772 223.494858 90.09166 1022.861694 98.096146 668.77594 102.0914 4390.261719 102.100708 197.000412 102.10598 101.911072 114.127922 250.91684 116.049011 96.583366 144.066498 245.794159 156.068527 247.067108 158.153824 3889.415771 164.027237 458.356537 179.036789 3096.087402 191.036987 1224.180664 205.051941 218.972 247.099976 11124.923828 248.202621 47.094276 249.117767 88.077812 336.186249 405.366821 338.180725 137.494858 END IONS BEGIN IONS TITLE=CCMSLIB00016270539 PEPMASS=449.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=956958-53-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1 INCHI=InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27) INCHIAUX=MQMKRQLTIWPEDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270539 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270539 SCANS=6739 65.040367 194.492081 91.0541 4535.442383 91.063789 88.418304 92.052727 253.744141 109.06411 207.988495 119.059654 542.590759 133.063416 525.571106 144.055756 750.754639 155.016434 373.890747 184.071335 154.175842 277.040497 195.635849 278.048798 210.787735 292.049408 211.381882 293.059937 36821.894531 294.088074 173.172913 294.266388 28.24868 294.555542 37.454716 295.057678 930.81897 296.671814 29.388113 449.084595 665.231628 END IONS BEGIN IONS TITLE=CCMSLIB00016270540 PEPMASS=358.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=551936-17-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O INCHI=InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23) INCHIAUX=CNDMSQXUUIBFPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270540 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270540 SCANS=6740 41.039562 190.284805 42.035492 97.830284 44.049858 4339.493164 44.057686 112.241234 55.054428 7633.044434 56.049297 480.046509 67.054192 1310.127563 69.070541 103.839722 76.039307 1501.42981 76.045387 51.05241 81.070076 146.207016 83.085793 15325.311523 83.094421 207.083511 84.044342 12974.62793 84.053421 123.868187 85.02961 245.635834 96.044373 168.516968 97.100525 251.012955 102.055054 2781.634521 109.101456 2586.668945 114.055519 74.555748 126.127861 34048.914062 126.142075 70.127243 127.096054 30.5058 137.098007 100.743828 141.065964 400.063354 159.074738 78.880249 169.065155 95.190681 187.071594 5788.849609 192.138382 260.632385 205.082047 275.817505 210.14856 191.317871 255.171173 1338.661865 END IONS BEGIN IONS TITLE=CCMSLIB00016270542 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isoquercetin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270542 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270542 SCANS=6742 39.023438 295.035828 41.038898 308.519745 43.017784 1623.438721 43.027641 48.052353 43.055096 157.013992 45.033699 390.699249 53.038765 1103.227417 55.018444 926.789612 57.033802 1456.598633 59.049389 391.950745 61.028355 2560.866211 68.996979 527.520752 69.033638 5504.384766 71.013245 235.946304 71.048874 814.802063 73.028526 614.153748 79.018875 152.435379 81.033569 2785.08667 83.013031 441.44928 85.02845 13288.5 86.841095 20.810999 87.044762 656.98175 91.03862 624.457275 93.032486 247.644272 95.048515 251.923981 97.02861 5146.938477 99.044174 887.892578 109.028351 1812.412476 111.00798 800.574829 115.040665 98.225273 115.051514 43.035801 121.028275 499.72226 123.044312 416.851562 127.039154 1913.520996 128.058334 134.564621 135.046906 59.848064 137.023438 1724.789307 137.039291 44.8367 139.040482 24.083557 145.028427 172.271637 145.049576 706.808716 147.044662 92.757446 149.02356 367.643066 153.0177 2531.045898 153.032028 72.684326 161.060822 189.201462 163.040359 211.580353 165.018112 1282.200317 165.027023 61.52874 173.059875 134.795853 177.055374 104.096344 187.038849 162.448898 201.052689 305.543793 202.059204 63.622993 229.049362 453.11853 247.060776 193.622162 257.045685 540.851379 274.049072 145.930756 302.963226 64.628769 302.991913 39.998657 303.00946 103.495705 303.029968 143.620316 303.050385 66463.804688 303.071503 1291.435059 303.556946 74.342438 303.941925 18.227011 304.040497 128.508377 304.257111 33.110542 304.486176 30.153383 345.057922 62.446148 END IONS BEGIN IONS TITLE=CCMSLIB00016270543 PEPMASS=487.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isoquercetin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270543 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270543 SCANS=6743 185.041855 455.865051 325.02951 1572.674683 343.050446 46.577656 487.08548 1816.015869 END IONS BEGIN IONS TITLE=CCMSLIB00016270544 PEPMASS=298.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pipofezine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3 INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270544 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270544 SCANS=6744 58.065075 39.66338 72.080009 42.16819 84.080551 57.160355 108.067238 89.540436 123.081146 23.239794 155.062408 42.667004 158.049728 65.823708 226.083923 200.513763 241.101334 23.353195 241.109085 521.563538 267.124207 137.095184 298.165955 183.214066 298.171448 70.537239 END IONS BEGIN IONS TITLE=CCMSLIB00016270545 PEPMASS=330.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2556286 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)c(OC2CCN(Cc3cc(=O)[nH]c(=O)[nH]3)CC2)ccc1 INCHI=InChI=1S/C18H23N3O3/c1-12-4-3-5-16(13(12)2)24-15-6-8-21(9-7-15)11-14-10-17(22)20-18(23)19-14/h3-5,10,15H,6-9,11H2,1-2H3,(H2,19,20,22,23) INCHIAUX=AZOFJHATIPDIER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270545 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270545 SCANS=6745 39.022587 280.565735 42.03384 254.277405 44.049824 2617.225342 53.038681 352.252411 54.033966 608.245789 55.018082 1123.202148 55.054363 5758.76123 55.060352 210.403 56.049633 1936.32251 66.033859 268.345001 67.054489 513.195251 67.062492 120.266907 68.049583 4739.734375 69.069763 207.718811 69.291313 10.266905 70.065155 467.288116 77.039131 286.142151 79.054192 602.15979 80.049393 1012.511536 81.044746 848.381104 81.069977 184.515961 82.028679 2385.440186 82.065323 6086.441406 83.036552 77.679756 83.059998 1316.01001 84.04467 755.757629 91.05529 108.459053 92.049057 230.092392 94.027733 362.174286 94.065689 988.725098 95.060638 894.15979 95.085739 524.127441 96.044319 638.533386 96.080666 7180.258789 97.039658 1159.975586 105.043175 106.053337 105.069878 1482.36145 105.084709 11.0 106.064507 127.779289 107.047791 157.249054 107.086151 234.622635 108.040115 149.285919 108.045471 126.226463 108.057907 308.740021 108.08033 440.95694 109.039192 1492.963013 111.055191 2945.604492 113.034393 640.358887 119.085571 879.967224 120.080505 1817.536621 121.040276 341.028351 121.051483 148.224274 122.096413 1353.841431 123.054329 631.262146 123.080551 1598.931641 123.09185 391.092163 125.03447 2271.811523 125.048691 63.594288 126.042587 2693.349854 126.054581 257.017639 135.055069 170.85405 135.080093 506.334076 135.092255 734.127441 137.070572 748.59375 137.107681 1553.444336 138.090973 177.813416 139.05014 343.184784 140.044556 305.615479 147.081085 135.957367 148.075027 789.830322 152.045959 1069.645264 153.065231 158.181427 154.061249 10958.679688 156.078903 83.14238 163.050797 255.526672 163.086517 1661.089966 165.064911 119.36644 165.102005 2019.746338 166.060425 943.024536 168.077835 225.064041 175.111603 407.324341 179.079514 183.786438 180.076218 639.479187 180.113129 689.285278 191.082123 1565.709595 208.108154 16089.387695 208.126923 199.049774 218.153641 3286.447021 218.170471 63.985718 287.174774 250.07811 330.178192 699.00177 END IONS BEGIN IONS TITLE=CCMSLIB00016270546 PEPMASS=361.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Istaroxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C(CC(=O)C4CC(=NOCCN)CCC43C)C1CCC2=O INCHI=InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3 INCHIAUX=MPYLDWFDPHRTEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270546 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270546 SCANS=6746 41.038784 566.295105 42.033756 529.135498 43.018307 1491.607666 43.055351 96.904243 44.049767 3815.005615 53.038795 968.358093 55.018311 2082.199707 55.0546 2487.238525 56.050007 551.81543 62.060005 817.402832 65.039925 617.976807 67.054199 3784.992676 68.049988 546.3078 69.034447 641.46521 69.05719 4438.182617 69.06945 1443.464478 71.048782 557.061157 77.038635 2864.932861 79.054451 7146.367676 80.049706 924.828979 81.033356 569.576355 81.069954 10011.748047 82.065445 1971.719238 83.049103 744.599487 83.085526 1071.066895 91.053947 10332.611328 93.057701 1290.739258 93.069969 10363.821289 94.065041 3561.860352 95.048935 792.801697 95.085533 7744.118164 96.080925 2149.055908 97.064743 7593.055176 103.053741 596.066895 105.070168 16395.591797 106.064964 959.426758 107.048592 1087.85022 107.085518 9882.50293 108.080849 7665.049805 109.064827 1665.609497 109.100693 1379.446045 111.079971 1698.178223 115.054161 1005.997314 117.069992 5388.175781 118.063904 333.368591 119.085487 10455.064453 120.0812 1803.10022 121.065041 1305.634155 121.101479 3637.04126 123.079887 2254.475342 124.075928 919.475281 125.09388 212.652817 128.061752 1421.293945 129.069962 2163.354248 131.072479 599.515503 131.085571 6045.449707 133.064148 940.476135 133.101151 2956.11499 135.081055 2117.971436 135.11676 1273.1604 136.0755 1438.633301 137.09549 668.735535 141.070129 1300.713989 143.085526 4985.016113 144.080215 512.861816 145.064621 443.287262 145.10141 13207.001953 146.09639 1017.269287 147.080994 1868.193604 147.117447 1781.867188 148.111023 619.648621 149.096634 3618.537354 150.091599 828.472168 151.099014 1539.494873 153.069427 459.973297 155.085205 2035.690674 157.100861 3219.927002 159.081314 1191.2948 159.117554 1922.363647 161.096619 1212.999634 161.133301 918.908142 163.111755 2691.555908 165.070999 415.154785 167.085571 865.921753 169.101578 1491.415283 170.096161 264.73111 171.11676 1523.328613 173.095963 1333.658203 173.132004 573.00824 174.12796 684.876587 175.110626 327.635345 175.148422 444.913879 177.127838 355.450287 179.084396 488.382141 181.100983 1531.220703 182.096573 267.181885 183.117126 1993.37793 184.11203 1003.172058 185.096222 384.93045 185.133118 1545.773682 187.111282 600.544739 187.147903 241.160385 190.122009 1496.840454 195.117584 952.171692 196.110977 401.36319 197.132034 1723.388916 198.129425 416.566528 199.111786 553.162659 199.148315 1571.561157 201.163422 410.669037 202.123901 483.369324 203.143692 473.112335 208.112228 109.813301 208.124512 670.106384 212.143372 331.390533 213.127411 760.824524 213.162933 492.600922 218.109131 172.082199 221.132004 426.875366 223.111938 341.262054 223.148438 2629.444336 224.145218 709.949951 230.154343 2336.511719 231.12381 97.790123 237.164307 803.68988 240.138596 568.85083 240.174606 911.596191 241.15863 941.927917 242.168091 175.05368 244.133286 540.02533 247.169998 872.72821 249.152496 191.570618 253.158249 192.264984 254.191299 443.955536 255.173981 604.203369 258.185852 2218.320068 264.174469 1306.505371 272.164581 1590.045044 272.201172 1560.09375 273.188599 169.85788 282.185547 2650.720947 283.167694 677.077759 284.200928 2386.523193 286.180145 917.672729 300.196198 7141.023438 301.203033 14282.732422 302.200409 712.058289 318.206512 4651.664062 344.221832 1400.408203 361.249451 6247.874023 END IONS BEGIN IONS TITLE=CCMSLIB00016270547 PEPMASS=466.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cisapride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29) INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270547 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270547 SCANS=6747 41.038807 78.988564 42.035336 88.667274 55.05442 144.573318 65.039314 43.469463 67.054626 157.680908 68.050026 185.21666 69.069946 133.630386 70.064819 901.830017 80.04911 360.374969 81.05735 189.717316 82.064415 420.224976 85.064743 811.263611 90.034042 1000.300537 92.04995 267.54422 93.057518 635.300415 95.072983 915.035767 96.080627 9182.71582 97.044891 129.219238 100.076752 199.004395 108.080231 195.732224 111.101074 53.492123 112.346268 13.213503 113.002228 275.410339 120.044067 334.179016 120.080551 167.265976 121.051933 40.99361 122.096809 2530.287109 123.094963 51.68774 125.039368 891.067688 126.010696 1637.986572 126.093399 131.503189 128.008591 309.80365 128.025299 822.620056 128.106506 122.138748 129.012146 109.63739 139.087219 89.080269 140.99733 1661.248169 142.9935 180.127762 144.021164 189.373505 151.057297 115.82402 153.069427 114.238228 154.005356 681.829407 154.122192 296.107635 156.022034 607.772156 168.992706 1026.948364 170.990555 319.030609 183.976685 151.056702 183.997772 93.738174 184.016495 87977.617188 184.032578 723.788391 184.046646 21.302992 184.287094 22.896414 184.410889 35.292683 185.061707 64.98555 185.168167 21.628088 185.871582 17.457958 185.91481 57.419563 185.987228 36.389648 186.013382 15446.608398 186.027115 68.457161 186.319763 18.773724 186.338974 12.890083 187.003983 68.583664 187.054062 18.248167 232.115143 96.489449 234.128937 15113.328125 234.148422 31.341637 234.157745 12.377299 236.238922 19.857344 250.128082 78.192383 251.153992 69.967422 264.139709 144.795029 266.153503 516.271179 283.182892 1219.427979 283.192993 59.143528 434.165924 333.117249 436.161316 223.691269 466.189087 1314.127686 466.211823 71.911247 END IONS BEGIN IONS TITLE=CCMSLIB00016270548 PEPMASS=563.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Relacatib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCC(C)N(S(=O)(=O)c2ccccn2)CC1=O INCHI=InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34) INCHIAUX=BWYBBMQLUKXECQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270548 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270548 SCANS=6748 96.042564 73.492775 96.081696 126.680435 97.087318 183.567215 98.093742 135.358032 102.033356 596.753174 107.060936 113.949974 108.080299 177.786041 109.038307 121.576569 120.043831 81.841553 123.092728 141.223419 124.076088 427.255829 126.06633 28.225115 128.016388 127.822441 142.109314 199.022934 145.028534 5845.239258 146.05722 58.910465 147.067596 72.473419 148.074554 101.74437 150.089828 60.927036 159.09024 143.005844 163.083603 362.046875 165.103958 32.667416 165.99437 22.438633 174.05925 169.807877 175.123749 363.128601 181.003433 133.280609 184.035416 53.167988 185.107361 186.802612 197.102921 117.396469 203.118942 633.173523 210.052979 211.05043 211.054321 140.160721 225.099625 1773.986328 241.057648 74.542862 242.126602 739.417908 252.094543 77.613541 252.101654 206.483231 253.107834 212.686081 254.065262 192.810104 279.11499 196.939346 280.094971 530.495789 288.079742 132.575012 289.059082 187.232239 290.067352 96.33477 297.079254 28.224619 297.12085 2015.300415 305.076355 309.362213 306.089142 3072.526611 308.105438 42.808384 309.086121 100.415352 316.069641 344.932251 334.086365 137.88295 350.125458 80.769341 350.144562 155.003967 351.131256 225.896347 352.143433 176.974564 360.134796 58.940018 362.164398 64.938652 364.163177 61.306259 365.148224 193.705765 378.173157 62.136806 392.192871 608.939575 393.180267 159.859528 402.179321 337.044403 403.174164 151.548538 405.177795 722.242432 420.19104 3912.152344 450.109314 125.370972 482.222504 76.034607 499.23291 6442.362793 499.270386 31.160044 499.286133 30.250349 501.350067 38.743309 545.182556 2831.835205 546.010437 56.308952 546.16449 108.500488 550.275879 45.992443 562.374939 28.788998 562.966797 18.887779 563.135742 72.667336 563.194031 54196.414062 563.221985 1176.354004 564.242493 12.943948 564.697266 24.704926 564.978455 33.151436 564.99585 13.350924 565.260376 20.227015 565.899658 11.433816 565.914673 10.103746 566.251526 12.792986 566.53125 24.131786 566.811951 27.449234 566.933838 25.09675 END IONS BEGIN IONS TITLE=CCMSLIB00016270549 PEPMASS=541.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Relacatib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)c1cc2ccccc2o1)C(=O)NC1CCC(C)N(S(=O)(=O)c2ccccn2)CC1=O INCHI=InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34) INCHIAUX=BWYBBMQLUKXECQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270549 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270549 SCANS=6749 43.017792 480.721191 44.049755 431.27652 55.055065 932.376404 63.023232 118.333748 67.05468 755.209656 68.049843 660.001221 69.057243 310.357788 69.069801 746.036926 70.064766 488.629974 72.043549 402.661591 78.03392 5346.956543 79.054024 798.723877 80.049629 2330.689209 81.069984 2279.969727 82.028854 160.345505 82.065269 6637.635254 83.036545 241.147415 83.04924 258.123779 84.080719 1839.160156 89.038582 2450.390381 91.05426 1192.088501 92.049545 829.285461 92.056427 181.880188 93.057327 1254.882324 94.065872 550.123291 95.048477 673.696533 95.06057 1014.069458 96.044144 5158.70752 96.080627 4737.287598 97.065163 260.074615 97.088524 6612.506836 98.005066 216.647644 98.059738 602.214966 100.076294 130.881058 106.064583 673.043579 107.060852 1031.591309 107.071854 500.311005 108.080849 12350.383789 108.091347 132.66716 109.065193 1977.304199 109.076134 1400.503296 110.00605 186.009506 110.060143 6496.319336 110.06839 273.782013 112.074432 540.56604 113.107361 3463.065674 114.090393 533.940796 117.031891 115.852814 119.047165 237.893341 119.058769 341.780151 120.0448 306.357391 120.051109 150.667984 121.076057 421.986603 123.091782 1575.808105 124.075775 24143.464844 124.087891 115.37838 125.073174 168.120575 125.083542 36440.851562 126.000824 4026.337402 126.998734 141.132553 127.094444 402.001678 128.016525 4024.932373 130.011948 161.536667 130.065033 120.896576 131.048996 544.935913 131.073944 112.296829 132.052811 132.757675 132.079315 763.163635 133.076279 702.915833 134.059052 319.888977 135.091812 694.297668 140.070267 1313.731323 141.077774 243.458496 141.10257 5748.29541 142.110123 8305.520508 142.121475 185.063156 144.011459 10490.355469 144.0298 148.07933 144.079269 167.279419 144.768616 131.567017 144.906311 159.986084 145.02887 305810.65625 145.042908 14101.994141 145.131668 206.484894 145.377899 585.874817 145.385437 756.669739 146.006363 416.533081 147.089752 163.870758 159.021545 222.839233 159.091599 1919.536987 160.005157 1011.043945 160.075577 504.494965 160.097961 155.789474 161.07135 460.270691 161.108459 535.475403 162.054962 5909.458496 162.079041 163.425064 162.092651 137.132675 170.083435 144.833832 171.021881 1142.09668 174.054871 20359.355469 175.087128 108.707878 175.123108 3932.523438 177.102829 1044.984497 185.037369 454.014252 185.107422 1624.677856 186.091599 278.93515 187.122849 441.086639 188.069626 836.712769 199.053757 196.131714 202.133408 314.400055 203.117935 18638.703125 205.140045 136.252029 220.156586 381.057343 230.079758 124.568665 230.102814 234.536774 230.118042 87023.015625 230.136154 1437.986816 230.558899 135.367416 230.568451 148.852188 249.070419 127.692253 258.111908 1046.177246 259.113922 203.785767 266.096558 1985.504028 267.079559 30676.996094 269.07608 863.450562 284.106689 2011.898926 362.151428 421.768921 END IONS BEGIN IONS TITLE=CCMSLIB00016270550 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=riboflavin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2 INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270550 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270550 SCANS=6750 41.039738 88.929054 57.03429 120.207527 61.028114 97.344093 69.033371 260.287262 81.034615 123.925156 170.072449 42.051163 172.086441 533.092468 198.064987 136.607269 198.071381 80.788109 200.080139 123.672859 243.087753 1897.305908 359.134491 116.5839 377.143311 146.523544 END IONS BEGIN IONS TITLE=CCMSLIB00016270551 PEPMASS=569.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1341224-83-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1 INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40) INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270551 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270551 SCANS=6751 56.049309 65.864929 58.065292 213.785202 68.049599 1821.640747 70.065285 867.89447 80.048569 61.440842 81.04361 37.785065 82.065582 202.837234 83.06028 91.226852 84.082542 70.503342 87.092087 298.026642 93.057266 60.93816 96.080902 518.266174 96.085953 82.883835 97.075821 48.705345 98.095955 31.780682 108.067055 42.276188 108.080681 2417.558838 117.057991 36.271324 118.053154 56.136814 118.065132 56.54734 125.107384 8592.338867 125.121483 113.221573 126.102676 45.605335 130.06398 51.462193 134.097855 47.703304 137.107346 69.207985 143.058716 27.56262 151.121582 57.539646 156.055161 29.354748 158.07132 96.384537 165.100769 146.306854 171.078094 233.169983 171.094574 37.351349 173.015137 44.655735 173.020966 883.682922 184.086823 530.327393 184.096527 35.640896 195.079163 939.334839 196.074966 41.417648 196.184906 12.606364 198.102417 6035.20166 198.114853 112.071571 198.125336 61.549583 198.820557 10.278827 199.099792 94.933891 199.112869 53.216026 202.047272 85.037781 208.086685 3732.660645 208.099197 31.382288 209.079178 13.178407 210.102661 12117.555664 210.125793 37.827656 210.140259 23.485582 210.167191 19.828003 212.049881 12.481403 221.094833 175.658356 230.041077 42.511982 234.097626 48.226765 234.105179 124.156624 236.118469 7472.107422 236.133865 50.088593 236.351517 10.021294 238.134369 373.230164 239.14064 34.859482 253.146423 87.382019 254.128555 1977.129883 254.138565 48.125328 255.160156 38.698689 277.144623 58.034698 305.176788 117.43589 316.125824 51.369637 322.18811 83.128609 322.20285 850.418579 336.134003 93.161049 354.1427 5888.850098 354.158875 26.769278 354.164185 71.213799 356.143341 58.668629 356.154633 37.573017 523.208435 72.371735 533.229126 23.984474 551.23761 5520.845703 552.077942 12.841113 552.19397 40.639355 552.262573 141.954926 553.239929 108.256302 569.247498 71.562805 570.259094 49.79509 END IONS BEGIN IONS TITLE=CCMSLIB00016270552 PEPMASS=465.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Retagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1 INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3 INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270552 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270552 SCANS=6752 43.014 42.899326 43.017971 587.335754 44.049423 114.545601 55.017551 215.597488 56.049671 590.360413 68.049599 170.805359 70.028725 439.366394 86.059448 97.625298 94.063805 45.850456 95.060081 127.765694 98.059174 59.930199 102.013901 42.972145 107.007477 41.267872 110.019653 41.58934 110.061111 52.681824 120.056488 50.565598 122.050621 55.737442 123.054855 78.666466 127.035278 5468.688477 127.045692 111.581657 129.026077 123.67054 134.040497 417.772888 135.049393 67.273827 143.041428 79.430084 145.025986 1020.621643 149.031906 76.901863 149.037308 46.81329 151.034973 876.396118 152.049255 46.485626 153.0345 49.574188 153.039032 116.055023 154.046341 6098.608398 154.058304 82.479752 154.063995 37.086803 157.020584 350.951111 158.034134 31.833643 161.03064 56.21994 163.048874 158.671432 163.061081 40.273636 165.027191 74.67849 168.035019 34.205048 170.052536 57.01989 171.041122 1879.781372 173.031891 44.133728 174.035797 33.214615 174.042038 94.85598 174.052689 22685.369141 174.062485 170.562256 174.073608 54.708904 174.083618 18.168619 174.193329 22.915939 174.789612 10.193104 174.991959 18.440319 175.048538 27.961405 175.212051 17.872427 175.258621 23.295368 175.598511 29.388826 176.264236 11.957041 176.405319 17.525564 177.027206 2858.118896 177.043625 22.814978 178.176819 17.160656 189.027405 137.060394 189.050217 107.083389 190.058731 656.821228 191.042892 610.052246 198.048981 24.505798 199.028198 18.001661 199.036163 294.498962 207.037537 95.650711 212.067337 59.924816 214.047165 269.210907 216.037857 681.406128 217.050064 96.475647 218.053955 10894.392578 218.071625 43.429253 219.049301 62.99147 233.064789 809.661377 234.049133 78.441078 236.065933 970.390137 240.063812 275.99176 242.051102 69.297501 242.077911 138.054901 244.069168 60.615433 248.063049 122.777527 250.080307 3638.367188 252.063019 36.325268 260.064514 21277.253906 260.08371 69.952614 260.10788 11.172381 260.640381 10.08788 261.058807 40.49506 261.09024 32.126656 262.020966 13.683396 262.060822 135.200394 271.060822 22.233006 272.061584 20.372177 272.083527 81.36869 274.07962 20.484249 276.058929 516.275024 278.074524 3488.174805 278.092163 36.174332 292.090302 6957.291992 292.104462 25.053314 292.111176 35.26997 293.08197 152.597321 294.108917 35.611263 304.054016 27.514643 345.047791 170.431732 347.06076 50.265759 362.075684 117.389755 374.067566 39.26585 374.079468 89.429649 380.084717 67.993599 388.090485 91.58667 391.102448 20.690981 398.07486 34.681179 416.082825 6526.721191 433.109161 753.613892 433.127838 35.418682 434.093964 2050.047607 448.109985 368.468201 465.141693 50.872204 END IONS BEGIN IONS TITLE=CCMSLIB00016270553 PEPMASS=531.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ketoconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270553 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270553 SCANS=6753 44.050632 217.808456 54.033909 164.014572 56.050636 259.567047 68.035698 155.7491 69.044685 764.057922 70.065872 827.377625 71.059891 838.762512 81.044983 3036.002441 81.05365 63.463993 82.042061 105.351326 82.052292 10870.798828 82.064972 107.892975 86.060341 593.057129 95.060005 42.751957 107.048737 359.005096 107.061592 91.699104 109.039261 99.889381 109.077042 50.600319 112.075737 2944.726318 117.067329 83.181122 120.043945 539.559631 120.080582 159.780243 122.059998 641.522644 127.049385 106.434204 130.06102 57.927128 131.072006 139.44458 134.060745 394.913483 135.0681 1552.80896 139.029312 59.399426 144.080963 340.071381 146.058792 102.82122 146.096176 441.337524 148.075073 1096.836548 158.092209 92.874275 158.974304 504.768555 160.971344 32.145844 163.03009 138.588715 167.024673 65.558716 167.081589 794.889954 169.969589 350.184814 174.090958 542.570068 174.951248 46.470879 177.10231 1376.631348 178.08403 67.32518 184.992432 80.733253 185.962891 315.709473 187.956635 49.77039 192.100723 161.285751 203.034805 157.100082 209.035248 68.143646 216.103683 209.634384 217.131241 749.129395 219.11293 939.194214 234.112671 80.474998 234.135818 69.849953 235.144196 381.960449 238.006561 212.155243 240.004501 35.907997 244.005112 663.760315 244.022995 31.750727 246.001663 236.37207 255.008865 967.423157 257.003571 191.754379 259.147522 339.57666 267.007782 222.602844 277.155212 36.6539 284.031891 218.52388 311.035675 11.948602 378.067566 46.265602 420.075928 217.435471 421.10968 66.495041 422.10553 56.48999 446.097961 53.624229 463.118683 117.590096 489.146484 1879.410889 513.145874 68.71463 531.156616 14289.607422 532.353088 16.657688 533.154297 6517.868652 533.17334 72.641556 537.164124 12.694462 END IONS BEGIN IONS TITLE=CCMSLIB00016270554 PEPMASS=553.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ketoconazole [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3 INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270554 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270554 SCANS=6754 553.116882 19.279696 553.139221 834.331787 555.131958 203.399216 END IONS BEGIN IONS TITLE=CCMSLIB00016270555 PEPMASS=558.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=cefpodoxime proxetil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1 INCHI=InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27) INCHIAUX=LTINZAODLRIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270555 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270555 SCANS=6755 45.033749 412.10379 80.048233 166.619904 96.047897 69.1959 98.004997 83.621071 99.001961 157.895752 105.044792 223.203323 110.004997 129.027908 112.022385 247.824387 124.008705 35.84359 125.004066 1308.776245 133.039154 70.645035 137.017487 164.210724 139.031693 206.728058 140.999786 49.913902 156.008926 188.569138 156.021194 626.937683 158.026581 100.785332 166.014801 91.929985 166.029922 276.452332 170.027985 122.994102 181.018341 209.037521 193.008926 77.302658 193.0159 63.213322 196.006226 50.986446 209.013245 57.724808 210.020355 188.968262 221.002625 46.005882 225.034515 325.139709 241.03894 375.293427 247.00708 137.203827 277.018646 77.556496 285.010712 171.368347 319.020325 183.600189 END IONS BEGIN IONS TITLE=CCMSLIB00016270556 PEPMASS=383.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-Cbz-val-phe-al [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1 INCHI=InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27) INCHIAUX=NGBKFLTYGSREKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270556 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270556 SCANS=6756 55.054512 21.088182 65.038948 45.845581 72.080719 72.136375 91.05426 2986.640625 91.061485 49.58548 91.066734 20.815413 120.080536 57.322166 162.127518 52.780659 181.099808 13.368822 240.138718 33.682678 END IONS BEGIN IONS TITLE=CCMSLIB00016270557 PEPMASS=514.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CX-5461 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1 INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270557 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270557 SCANS=6757 72.081642 41.227703 84.080536 65.152473 96.080284 39.477688 97.091011 10.396521 107.058861 31.488886 365.14444 45.629875 390.13501 39.893841 390.142822 21.24044 391.12204 2302.835938 392.160522 10.565014 393.121368 64.282242 409.124603 15.400901 496.189362 10.151913 514.206909 24.697578 END IONS BEGIN IONS TITLE=CCMSLIB00016270558 PEPMASS=316.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rotigotine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1 INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3 INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270558 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270558 SCANS=6758 37.370331 23.201151 39.022858 98.429565 41.039097 352.489197 43.018112 262.549011 43.055046 133.168732 44.049416 204.25853 44.060993 52.692841 44.97937 228.208099 51.022785 64.169617 53.03886 209.825684 53.184757 15.696445 55.017937 584.428223 56.049896 16.916338 65.038185 163.847534 67.054596 1019.965698 68.444405 32.740833 69.0326 126.602684 70.99575 19.680744 72.080818 3778.572754 72.090759 79.213928 72.642693 12.018856 77.038612 1699.092407 77.046219 49.202267 78.046043 356.019684 79.054207 1485.951172 85.011223 141.941666 85.024055 31.570543 90.862236 11.743888 90.983818 10.353782 91.05407 13376.988281 91.063187 131.230515 91.156418 32.76413 91.933067 33.413742 93.068344 183.450668 95.049271 131.347748 99.024071 53.057316 103.054367 546.939941 105.041183 17.153538 107.048904 15028.705078 107.058472 157.12326 107.063385 32.387768 107.069191 52.217636 107.700912 17.521336 107.911285 23.308212 109.010178 45.501373 111.017159 70.488594 111.026054 8333.732422 111.03447 138.772125 111.040825 35.829571 111.330719 23.089872 112.024498 40.824535 115.053581 97.172318 117.069862 1542.259155 119.04834 290.532013 119.070183 14.086098 119.085526 8774.5 119.096939 70.105972 119.874535 17.170345 120.170486 11.507346 120.474373 13.41324 127.054344 336.799683 128.061905 1173.491455 129.069733 1634.74585 130.080139 48.614197 131.049698 738.309692 132.056824 6874.730469 132.067673 36.431179 132.618744 11.727128 134.074493 62.661503 145.064667 528.397949 145.662674 32.349911 147.031937 11.43689 147.054642 53.301186 147.080246 34587.367188 147.087997 76.66333 147.094803 313.544647 147.103149 21.968044 147.237793 35.211891 147.440079 12.074306 147.551682 14.933418 147.73616 15.271046 147.853271 13.005628 147.980621 12.984411 148.107193 16.103394 148.225266 12.051435 148.355331 10.332524 151.805161 22.078417 155.059143 53.648666 157.078674 61.140965 168.084564 61.878971 170.100174 1165.156982 171.097137 12.057404 174.089462 47.379639 183.101089 15.041397 218.153931 705.416992 219.15033 32.191555 316.17392 1223.31958 317.166077 36.351265 END IONS BEGIN IONS TITLE=CCMSLIB00016270559 PEPMASS=458.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Acolbifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2 INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3 INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270559 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270559 SCANS=6759 23.176991 25.796682 37.009026 49.226883 39.023403 225.815582 41.038857 1322.692017 43.042164 240.175034 44.049797 942.666687 45.041595 36.514286 45.85318 29.136356 53.037884 30.262091 55.054295 1814.35022 56.04961 4004.710693 58.065197 1921.212891 67.054169 289.600647 69.069672 4378.229492 69.076256 166.397217 70.065079 1414.907227 82.065147 135.002884 83.073326 72.927254 83.085518 177.261398 84.080536 19318.375 84.091927 209.683716 84.596115 11.479221 85.053291 71.874931 85.094521 133.013458 85.101227 42.687428 85.137856 29.668201 85.815819 14.502591 86.096191 677.058228 96.37365 56.611168 97.088722 374.836334 98.095856 2336.902344 98.774117 14.057986 107.047791 330.150391 110.095238 554.499023 112.103493 182.717163 112.112175 48758.023438 112.123291 490.868225 112.666031 23.035872 112.716049 16.867815 112.778137 16.287544 112.99855 27.116413 113.041878 33.414032 113.128197 16.906528 114.683296 15.951782 119.045921 28.133339 121.028862 40.883942 121.062874 64.596039 123.043854 292.533752 133.065521 251.330063 134.278442 22.809992 135.042374 119.338028 137.059448 76.393219 144.05719 70.043472 195.082199 27.131119 206.154358 113.877937 215.069336 127.705505 225.090851 117.836449 235.077118 65.806778 236.082504 32.648926 239.069656 46.980766 248.078995 82.825569 251.107132 82.915482 253.085754 2642.335449 254.092834 17.574316 263.107025 230.765396 331.09021 64.263397 331.097687 469.436462 345.11319 209.306549 346.125122 29.256533 358.118073 112.249397 373.144684 431.949127 374.152161 45.04705 431.242249 65.443588 458.232941 17787.384766 458.257538 45.64122 458.296631 52.032639 END IONS BEGIN IONS TITLE=CCMSLIB00016270560 PEPMASS=384.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ceftizoxime [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1 INCHI=InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22) INCHIAUX=NNULBSISHYWZJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270560 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270560 SCANS=6760 30.250507 24.667164 44.979458 711.644409 54.034271 623.506714 56.013763 183.773743 59.990318 74.858551 71.990402 1185.721069 74.354614 75.175468 83.989731 507.9841 93.045258 121.831009 95.063446 140.835892 97.886734 53.051025 97.993423 128.723694 98.008194 161.167328 99.000854 737.298218 102.001045 590.283997 112.023026 199.219772 114.000404 118.106461 123.000824 129.018143 124.008682 315.469543 124.050179 265.201569 125.004318 7686.374512 126.000397 590.595398 127.033318 134.921402 127.978539 63.957134 128.02774 454.078461 138.011795 310.718231 140.998627 909.502808 141.011688 129.393616 144.010498 434.658752 144.024628 41.898251 144.989258 80.406364 156.022537 1811.55542 166.031357 358.91214 167.039474 369.771362 168.020981 119.964058 171.022507 76.09594 172.000153 128.670654 181.008163 34.211906 182.025116 967.24115 183.998337 324.390411 184.00473 71.478813 184.018082 197.499039 193.017776 826.947021 197.049438 209.721375 199.014923 175.248001 199.994507 1739.091919 208.995316 111.244087 209.012238 248.005295 211.995117 516.85376 224.036407 219.27594 225.043533 822.408203 226.772125 30.344362 227.005753 2604.46167 228.000885 74.610222 229.071014 15.955869 252.983643 45.695545 257.016418 218.743164 END IONS BEGIN IONS TITLE=CCMSLIB00016270561 PEPMASS=281.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LEVOSIMENDAN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 INCHI=InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21) INCHIAUX=WHXMKTBCFHIYNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270561 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270561 SCANS=6761 44.013023 26.05418 68.049965 23.587118 78.046585 24.180298 90.032295 30.512947 91.041115 65.925873 91.053932 54.190109 104.049538 14.201783 105.07016 20.431932 106.039948 11.744863 106.064949 36.204472 107.058861 24.683311 111.055389 29.085369 114.03421 22.368053 115.053535 17.552896 116.048935 51.522522 117.069557 46.757778 118.053009 57.478725 118.065483 94.324196 121.076271 26.031298 128.048584 24.667627 128.064392 37.135799 130.065323 42.695835 131.071915 43.374111 132.068893 10.911186 133.075027 37.954041 134.043442 13.873712 142.066513 21.983671 144.041885 19.591766 144.056427 25.283632 144.079285 40.17028 146.082169 94.10228 157.0746 53.204121 159.092606 47.142551 161.106354 24.896175 161.109573 37.168888 169.054825 11.691067 170.059586 18.154737 174.102814 24.571495 175.084198 15.661215 185.070663 30.206888 186.078171 15.649662 187.085495 37.984642 188.08371 26.647686 197.082962 43.822247 202.09816 26.534521 203.104874 413.256927 204.104782 35.019073 208.075333 62.227837 211.096786 28.135592 229.108719 41.152813 237.088226 13.388597 265.081573 61.191708 281.114258 90.611465 END IONS BEGIN IONS TITLE=CCMSLIB00016270562 PEPMASS=562.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MI-773 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1 INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38) INCHIAUX=IDKAKZRYYDCJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270562 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270562 SCANS=6762 20.154188 38.786259 41.039909 110.42054 43.054916 50.840332 44.049568 819.966248 55.053749 216.800827 56.049412 405.43576 57.069916 1794.84375 58.065342 151.774658 67.053009 76.259163 69.045052 129.899063 69.070755 53.733486 71.086632 49.150444 73.039436 495.485077 79.05394 181.993057 80.049095 64.841743 81.070015 4136.983398 81.081802 48.796238 82.076462 40.596077 83.060738 115.674469 83.086639 92.772736 84.044174 1315.810425 84.053299 37.125587 85.039268 96.160568 85.101128 64.577126 94.064087 83.072189 95.085258 1269.151611 96.080635 227.591797 97.06488 123.449844 97.100922 546.402466 98.096344 396.469421 99.055817 251.553619 99.079994 242.020355 100.112083 1135.706177 101.070053 357.023529 112.111839 1051.382446 114.091164 736.251587 114.127838 1276.215454 116.107018 4106.553223 117.102921 49.425686 123.081223 73.839188 126.091415 83.62355 135.047501 50.681313 136.073669 72.893776 139.127335 45.995487 140.106949 2560.237793 142.121994 607.867737 142.131332 55.42934 143.005753 114.069 149.040009 95.502815 151.017365 39.864784 154.084732 84.437386 155.005112 34.918453 155.117111 86.959366 157.132843 155.857071 164.030212 86.466736 166.005234 2121.289307 166.042526 46.709671 168.00235 539.321228 168.019226 36.363865 171.025009 250.483124 171.112885 245.089828 173.021194 126.2584 182.13681 54.606266 183.002838 100.849167 192.019348 140.97374 192.026596 100.388298 194.020767 41.61755 196.033813 155.383652 197.129593 143.089066 198.04686 694.07428 198.185272 2322.20752 199.144653 324.03125 200.028061 177.236465 200.043686 118.715561 237.18927 105.225906 237.196442 295.402893 238.027634 65.187325 238.079178 631.01239 238.179443 753.496033 240.054169 51.586323 248.082184 123.595711 253.102707 1546.142822 253.119583 36.551472 253.190735 103.345917 255.098969 286.966705 255.115799 212.500259 255.198807 37.47121 255.206512 2792.553955 255.214127 79.151512 256.107758 372.02066 256.205475 35.685299 285.037079 63.505466 292.009644 55.87249 294.002869 45.035297 298.101257 451.130249 298.107391 37.246838 299.089752 39.985676 300.094421 78.672882 308.003113 64.205978 309.006439 71.591805 320.00351 3246.024414 320.02301 142.836868 320.99646 88.100845 322.000671 1906.870972 323.992554 132.932419 337.03244 478.043579 337.051514 44.376526 339.028076 280.626678 345.038391 83.132271 347.029572 69.218834 347.997864 96.161949 348.015381 41.844418 349.028992 105.701233 349.048462 61.482883 351.028412 101.274956 363.045685 1746.681641 365.042786 880.331909 365.056213 61.499043 367.027496 46.259914 373.029388 65.859024 374.016907 43.150665 401.098816 118.72657 403.096863 47.737526 403.113434 133.66301 405.104034 93.505089 405.111237 61.690563 419.108856 6851.979004 420.135468 68.536751 421.106293 4523.525879 421.158936 34.526287 423.101715 300.623566 429.094238 99.036346 464.128021 208.043701 488.134399 200.043015 490.130402 161.811172 506.14093 694.861389 507.139404 125.183258 508.13446 216.977066 508.139923 205.500092 508.154907 40.529236 544.193359 2562.53833 545.177734 79.108429 546.193054 1424.504639 548.1875 262.777985 562.203186 5351.972656 562.226807 108.584297 563.184265 36.977627 563.240051 34.603371 564.200439 3649.419922 566.195251 98.275063 END IONS BEGIN IONS TITLE=CCMSLIB00016270563 PEPMASS=290.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ATROPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270563 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270563 SCANS=6763 20.906288 46.635223 38.015362 187.69136 41.038956 555.675781 42.033615 536.85083 44.049534 728.540649 50.015011 88.963539 51.02269 454.789032 55.054367 471.605377 56.049206 558.481384 58.064926 671.031616 65.038567 1359.24646 67.040962 153.088638 67.054146 10639.044922 67.061432 89.304863 68.049316 2253.812256 68.068871 42.059185 69.070251 148.268982 70.064995 1867.148682 77.038513 13914.199219 77.048691 183.893723 77.810532 15.99829 77.951118 21.987322 79.054123 1266.744141 80.049538 286.866669 81.069862 514.165405 82.065132 3996.572998 83.084816 319.84021 91.054031 14079.835938 91.062241 230.761993 91.071533 51.404121 91.782692 35.337013 93.069725 30697.59375 93.07589 51.777336 93.08168 255.204544 93.659058 37.149792 94.065193 503.475098 95.049652 289.613922 95.085541 2063.12085 95.782585 33.58276 96.080505 2348.08374 98.096161 1861.825806 103.0541 8342.660156 103.062973 200.722122 105.044151 439.538239 107.072571 150.793411 107.08593 80.164703 108.080551 281.658203 109.088379 764.755249 121.064705 2961.745361 122.094902 299.573853 124.111664 36969.023438 124.120186 231.48674 124.126816 134.181885 125.089516 43.142838 125.10788 179.321014 125.505173 36.976543 140.107193 523.419128 142.122406 2386.099609 149.059891 131.018707 214.1604 236.75499 259.157043 102.839844 260.164307 874.583313 290.062683 64.507729 290.174805 25617.082031 290.191132 77.070137 END IONS BEGIN IONS TITLE=CCMSLIB00016270564 PEPMASS=317.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=racemic-Timolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1 INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3 INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270564 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270564 SCANS=6764 35.965706 86.718132 37.007698 184.753128 38.241749 84.828384 39.022972 1038.837524 41.038559 4156.205566 42.033718 317.108856 43.04483 71.061371 44.049782 1697.69043 44.217468 65.581505 44.863976 22.52541 45.034153 1282.826416 45.974766 101.297691 46.995571 340.805878 55.998615 50.045544 56.015068 110.126076 56.049351 39488.523438 56.05835 364.291016 56.998837 19.394056 57.033134 1194.682251 57.069843 31266.0 57.079697 166.723404 58.065296 993.752319 59.989994 2081.718506 62.006275 747.300171 68.035454 255.825043 68.049019 571.434875 69.044579 3561.672119 71.989861 827.298279 74.005646 9628.273438 74.011673 200.54837 74.059998 95508.085938 74.070496 1842.82666 74.077042 66.45015 74.864037 20.651485 74.991425 69.35907 74.999397 103.415543 75.056412 225.16301 75.178757 27.737295 81.056068 86.176895 84.043449 79.434326 85.039368 435.055939 85.050934 292.236328 85.969856 778.314087 86.059593 3711.474609 86.096725 111.732018 87.984695 288.723419 88.020935 226.415161 88.076195 262.042206 88.920494 37.399334 95.023758 510.913391 99.000977 3703.155029 100.021294 316.749786 101.0168 1648.001587 102.995338 392.194672 104.015488 719.739807 111.056702 103.139961 113.070595 22951.041016 114.996025 146.141907 126.010208 99.35379 126.995911 1858.086914 127.0317 108.479866 127.990921 1569.111816 128.033157 223.900299 130.122177 614.143066 132.010803 881.421753 144.022766 25881.572266 144.036469 345.776184 144.05072 47.488476 145.017288 215.534668 145.042664 4410.895508 145.056122 57.227715 154.061371 691.179382 159.022903 1535.227539 167.069626 202.592056 170.038879 1000.305481 171.0224 93.262703 172.053955 1723.238281 175.054764 118.069977 186.033997 289.846161 188.048523 43929.296875 188.065948 129.642883 190.044083 1057.472168 200.048645 1949.544556 214.065002 519.765625 243.073868 73.509583 243.090546 5072.660645 244.051346 86.238266 244.075241 44521.597656 244.529495 56.40461 244.916626 19.262705 245.509033 24.873924 261.101685 22945.775391 261.12027 146.986115 261.965759 11.782838 263.095795 180.774231 317.164062 1513.262451 END IONS BEGIN IONS TITLE=CCMSLIB00016270565 PEPMASS=325.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Viquidil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1CNCCC1CCC(=O)c1c2cc(OC)ccc2ncc1 INCHI=InChI=1S/C20H24N2O2/c1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19/h3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3 INCHIAUX=DKRSEIPLAZTSFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270565 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270565 SCANS=6765 39.02264 32.311718 42.033768 266.378052 44.049881 1261.862183 53.038948 182.626526 55.054001 380.830902 56.049156 295.682037 65.038177 102.841454 67.041695 76.289207 67.053925 526.929382 68.04969 128.636627 77.038406 424.332153 79.053398 619.667786 80.048759 714.256958 81.069969 336.992798 82.065201 869.062561 84.081139 198.883011 91.053932 559.891174 93.056313 194.468582 93.070213 479.252319 94.06459 380.082855 95.049553 49.989811 95.085495 484.909119 96.080711 386.473907 103.054443 153.677582 105.069786 232.136307 106.065239 400.060272 107.08596 131.577316 108.080994 800.025574 108.091835 139.807266 110.096451 1244.899902 115.052216 97.108902 116.025589 191.424988 117.057152 656.115295 117.068161 182.441208 119.072144 179.862976 122.097305 161.670792 130.065018 208.854782 131.047943 98.866501 131.072357 350.537231 134.097824 438.193665 136.076263 236.796509 136.111649 365.407379 143.033783 95.630257 143.072159 417.413605 145.051483 797.816406 145.08876 84.222191 146.06076 359.565979 148.114594 114.645317 154.064133 328.349426 154.072479 56.203041 158.060272 2119.162842 160.07576 4189.108887 162.091461 1127.262939 166.122925 52.092728 169.054825 59.497223 170.060852 161.3629 171.066223 353.059357 172.074951 620.003418 173.082397 666.342468 174.054459 476.006256 176.07103 304.244965 183.065201 178.038269 186.054504 871.869446 186.091232 770.778931 188.070496 174.521042 189.078186 651.924316 189.08725 91.148956 196.075409 75.560608 197.085388 131.991318 198.091141 402.501282 199.059158 139.338181 200.071442 542.104065 200.107849 171.707718 202.086243 1443.125854 210.091995 123.24894 212.109634 127.586899 214.085358 636.4599 214.108536 79.997612 218.08255 21.319363 227.093231 71.684021 228.101227 132.988068 237.111374 77.865875 238.124512 252.132065 240.138412 39.033749 242.117477 90.872459 250.125732 88.836685 252.139999 76.842026 253.13176 134.323914 254.113434 92.87249 263.130127 63.567539 264.139008 198.696335 268.133484 28.346512 270.146515 80.562431 278.148468 203.451401 278.156982 113.499046 280.171173 97.221222 282.148438 2043.47998 296.165344 663.722839 307.180206 1147.6427 325.190399 1025.964722 END IONS BEGIN IONS TITLE=CCMSLIB00016270566 PEPMASS=332.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Genaconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O INCHI=InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3 INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270566 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270566 SCANS=6766 30.488977 106.649223 41.038857 169.614014 43.017941 1440.98999 43.029144 594.132751 46.994175 84.014854 48.974159 146.526871 50.341419 62.267536 57.007931 80.184639 57.11832 63.573387 62.147255 16.739273 62.989719 1399.795288 65.005684 617.828308 69.034073 571.248779 69.961555 20.526112 70.017044 20.577496 70.029854 110.394875 70.040169 87680.375 70.050056 1980.105835 70.282898 282.623566 70.567505 18.414518 70.787781 37.077549 70.816666 12.143985 71.023209 65.687439 71.037399 704.132874 81.000679 1397.827637 82.039948 9993.366211 82.048035 114.021233 83.041962 18.4335 91.057076 105.158287 101.039101 492.287903 103.055016 301.278656 107.03019 215.635712 109.044502 654.643555 113.020226 142.518814 115.03653 140.565811 115.054436 5519.019043 115.066116 169.526672 121.044487 1900.096924 123.059967 668.538269 125.037064 614.487488 127.035355 28216.238281 127.044975 124.52906 127.052475 218.255844 127.798584 16.651466 128.145401 30.036238 133.04483 2066.7146 133.055115 94.376419 135.060318 1262.839844 135.066605 114.066238 137.039902 95.045418 138.027359 142.647736 139.034607 506.44339 140.031631 102.167007 140.042618 156.225906 141.014618 4334.437012 141.024582 226.731888 141.051056 7059.554199 143.029373 292.274445 145.044708 14048.3125 145.059921 43.411404 145.072845 92.252678 146.052765 82.40657 147.062332 90.656471 151.035782 476.292175 151.054657 104.999771 152.029114 53.793091 153.051361 4206.09668 154.044662 141.890457 155.030029 2109.041992 155.066696 2841.276611 155.078156 206.708969 160.055847 414.938477 163.036667 219.511749 163.055161 1194.895996 164.04332 7934.299805 165.051117 58917.570312 165.066254 765.150208 165.625519 19.121485 165.65213 44.077015 165.885971 22.538845 165.944214 33.549973 166.04422 28.62792 167.067139 740.045349 168.037277 615.544067 171.063736 215.922333 173.051163 3383.478027 180.0625 791.228088 181.044418 188.925491 182.943436 13.40144 182.95192 12.758767 183.02626 40.729366 183.061752 49402.199219 183.077545 368.251038 183.460815 74.739258 183.707275 22.220842 184.476562 26.488209 185.235489 23.89175 185.382584 32.31559 207.072861 95.299423 224.063202 1512.796997 234.083725 7519.584961 235.063202 20.092159 245.042801 694.223389 251.087021 37.839947 252.092209 108.854858 263.05603 425.952759 264.056061 94.134743 332.087677 2716.636475 END IONS BEGIN IONS TITLE=CCMSLIB00016270567 PEPMASS=536.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Maraviroc [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37) INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270567 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270567 SCANS=6767 117.07 822.212036 124.109421 115.246407 389.241943 782.341675 536.312622 1178.356445 END IONS BEGIN IONS TITLE=CCMSLIB00016270568 PEPMASS=531.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FF-10101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C INCHI=InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35) INCHIAUX=HJFSVYUFOXAVAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270568 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270568 SCANS=6768 21.416891 52.022575 42.034924 288.708984 44.049805 478.052612 44.053879 89.349976 58.014622 16.074024 58.065163 2186.215576 58.070755 103.51416 67.040024 122.952538 69.033463 779.845947 70.065132 769.223877 80.04982 170.346207 82.064941 7155.40625 82.072929 96.544334 83.048912 72.915504 84.046494 37.756882 84.080734 10983.610352 84.088913 73.814484 84.093735 51.082939 93.057373 62.103237 94.064819 4333.166504 96.080627 676.811829 96.09201 22.726074 98.060562 155.66243 108.080803 1576.147827 109.076363 165.22171 110.059708 31.555357 110.096725 307.69809 112.075508 29947.992188 112.087151 232.222809 113.072945 63.407627 113.125443 24.690493 122.096291 279.290405 124.075676 410.3862 124.099289 86.888885 126.090683 103.260536 135.095581 96.175308 138.115494 36.103165 140.069656 223.779892 153.139252 970.608398 169.132172 201.615707 197.128387 9326.993164 197.14006 98.627907 254.139999 57.65192 292.160309 27.384377 316.154999 27.051258 318.171692 53.190598 335.198364 236.630676 403.223267 47.744408 END IONS BEGIN IONS TITLE=CCMSLIB00016270569 PEPMASS=412.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fluvastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30) INCHIAUX=FJLGEFLZQAZZCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270569 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270569 SCANS=6770 43.017166 212.795944 55.018181 732.316772 67.053459 196.42131 69.033638 404.559509 71.012733 183.984482 71.048065 166.971146 81.034439 168.683594 85.02861 107.239845 89.022392 216.814621 95.04908 1014.590942 97.028488 131.08847 113.022476 118.964317 122.040596 61.425201 123.043678 471.545624 128.050522 30.395096 142.056091 95.784492 177.068802 354.195892 196.06778 690.109802 197.076294 2154.134521 204.081192 272.998962 211.078796 185.401001 222.070358 309.680725 223.079498 1687.814209 224.054413 51.558205 224.086899 17734.181641 238.102402 756.202209 250.104095 136.69487 253.126724 329.040314 264.117126 490.236816 266.097931 216.951691 266.134125 6833.22998 304.1474 76.959152 306.164154 281.111694 369.135681 267.485321 376.16983 91.839958 394.181763 55.754017 END IONS BEGIN IONS TITLE=CCMSLIB00016270570 PEPMASS=334.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=121808-24-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCCC(C)Cc1ccc(C(C)CC(=O)NCCO)cc1 INCHI=InChI=1S/C21H35NO2/c1-16(2)6-5-7-17(3)14-19-8-10-20(11-9-19)18(4)15-21(24)22-12-13-23/h8-11,16-18,23H,5-7,12-15H2,1-4H3,(H,22,24) INCHIAUX=SRKIBXBMSGIQFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270570 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270570 SCANS=6771 39.023216 1824.730835 41.038883 5560.020996 42.033974 481.577698 43.054428 9650.217773 43.061287 250.768265 44.043018 98.989525 44.049671 16531.791016 45.033485 2081.980713 55.055222 532.932312 57.069855 26998.306641 57.079342 274.438385 57.829285 35.533207 62.06004 21765.953125 62.067902 216.856354 65.038658 116.417168 69.068939 267.633759 70.028496 3421.202881 71.079414 24.431889 71.085312 15845.125977 71.097031 83.720703 77.037712 496.219238 79.054054 1636.509888 85.100906 554.898193 88.0383 395.921448 91.053986 11875.036133 91.061127 96.025246 91.067146 20.124609 93.069168 1424.684448 95.084457 73.897842 103.053581 1556.598755 105.069489 9437.526367 105.082642 127.858559 107.083252 206.719101 115.054573 397.192444 117.069771 6961.125977 119.085251 63303.292969 119.098648 773.894287 119.747902 24.757603 119.814217 27.849974 120.177238 11.138877 128.063705 154.216171 129.070312 578.65332 131.061249 79.093285 133.100525 2505.246338 147.080017 1526.303955 147.116318 634.626282 161.129974 103.949219 231.026093 23.6569 231.133118 66.642426 231.210602 60933.890625 231.229324 486.595642 231.493729 39.235722 232.549255 40.475647 232.709747 32.375317 232.731323 27.092667 233.119125 57.637791 233.213409 41.221256 233.219894 78.292107 245.225281 377.549194 END IONS BEGIN IONS TITLE=CCMSLIB00016270571 PEPMASS=437.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FGIN-1-27 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3 INCHIAUX=VUWXAQFLTSBUDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270571 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270571 SCANS=6772 39.023254 244.859528 41.038857 1524.927124 43.054504 3115.84668 57.07 1677.798462 85.100975 1337.636475 89.059464 61.635098 102.127693 2350.550537 128.049759 287.112854 177.069962 633.381409 184.205887 964.632568 186.209793 98.553368 186.221771 23866.632812 186.240631 107.405029 196.068176 1635.299072 197.076477 4955.612305 198.221115 75.831673 204.081146 1041.291504 211.080444 146.517258 222.071274 438.831909 223.987656 55.015774 224.061966 246.474167 224.087326 81816.585938 224.096725 154.92009 224.106049 831.031128 224.522491 96.267525 224.531799 120.06736 224.992477 28.179007 225.38559 21.449202 225.416718 22.258266 225.472839 24.843554 225.519547 16.331636 437.295685 531.628052 END IONS BEGIN IONS TITLE=CCMSLIB00016270572 PEPMASS=355.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Yohimbine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270572 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270572 SCANS=6773 42.034168 205.748505 44.049988 1299.196777 53.039845 220.52153 56.048847 839.400635 66.034134 179.277802 67.054527 431.628326 71.048973 216.86705 77.039032 613.608948 79.054466 735.902954 80.049797 480.342804 80.055176 162.367203 81.033867 483.399536 81.070099 330.44458 82.064667 389.514954 91.054077 2485.124512 93.069992 713.827515 94.064964 2502.021484 95.083496 149.571472 103.054153 1030.359253 105.034096 110.630669 105.069611 1040.308594 106.065353 2959.751221 107.050339 140.809311 107.085464 663.348267 108.044304 240.92099 113.059868 553.232605 115.054237 3522.913574 115.062683 111.998245 116.04969 597.267334 117.057472 1125.415405 117.069969 16016.28418 117.081833 257.13324 119.049194 342.65976 119.08606 448.43692 120.081497 452.754974 121.064537 129.629761 121.089134 123.789902 122.059456 200.893234 124.076309 110.097366 127.054611 3634.180664 128.049866 1092.130615 129.069733 868.105042 130.06488 2546.705811 131.085342 236.088669 132.080734 835.229187 133.063889 258.86618 134.096344 5098.818359 135.082825 331.484528 136.111725 254.612534 137.061554 191.116364 138.092331 190.08577 142.064926 484.120544 143.073105 7023.898438 144.045242 120.994652 144.066849 139.162476 144.080841 161970.59375 144.095139 3642.400391 144.429596 269.646667 144.436813 250.687149 145.056778 207.904999 145.065918 979.518311 146.095749 587.964111 149.095871 163.891052 151.074753 153.605606 152.107437 395.959656 155.059387 938.887756 155.072189 262.060333 156.080902 743.843933 157.088608 1200.109741 159.087021 119.91317 160.075027 192.8526 162.091293 1875.375244 162.103973 134.712875 166.086151 117.281235 167.075378 324.094879 168.082291 520.598938 169.08905 193.002518 170.095428 530.804565 174.092087 185.377502 177.090912 354.938873 180.080338 334.338715 180.101608 1412.02478 181.085999 212.152344 184.11293 133.960938 192.101379 535.625 194.09288 187.37944 194.117889 2852.121094 198.10994 208.381714 206.117355 471.198242 209.121536 250.904221 210.112656 226.219986 212.128098 22132.640625 220.110336 124.216324 221.115967 175.505157 222.127213 193.434464 224.128784 3573.895752 232.111801 258.746857 234.129471 127.677925 235.131927 232.955414 248.142212 606.214905 249.145706 110.433144 260.144135 273.367523 261.146027 220.865936 266.152252 301.232025 276.135895 278.311951 277.173035 113.37915 278.154755 163.122482 280.134308 117.397369 294.148254 1492.752075 305.164673 137.464081 306.148041 711.892334 308.163147 850.067688 312.15979 401.075684 320.167267 275.454163 323.175903 253.942795 326.175964 1200.219971 337.189789 347.890656 338.177673 764.675842 338.206604 110.023094 339.179932 157.236465 355.201965 20581.595703 355.221283 211.554657 END IONS BEGIN IONS TITLE=CCMSLIB00016270573 PEPMASS=456.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XL388 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F INCHI=InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26) INCHIAUX=LNFBAYSBVQBKFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270573 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270573 SCANS=6774 130.064209 78.0 151.05159 81.0 199.086624 137.0 239.087753 176.0 456.136383 1670.561646 456.163147 129.0 456.985352 24.0 457.039093 31.0 457.408508 55.0 458.450409 57.0 458.753113 12.0 460.58493 15.0 920.265137 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270574 PEPMASS=264.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=gemcitabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1 INCHI=InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17) INCHIAUX=SDUQYLNIPVEERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270574 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270574 SCANS=6775 53.585884 11.0 95.024811 81.0 111.236465 11.0 112.725624 11.0 368.190094 11.0 466.943634 11.0 893.504883 11.0 897.114075 11.0 1074.746338 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270575 PEPMASS=248.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=y-27632 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N)C1CCC(C(=O)Nc2ccncc2)CC1 INCHI=InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18) INCHIAUX=IYOZTVGMEWJPKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270575 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270575 SCANS=6776 39.023453 35.751335 41.038643 286.850586 43.054989 170.199982 44.049458 705.548279 55.054123 302.881012 58.065384 94.904709 65.039177 231.669937 67.054115 3524.516357 67.06382 106.678017 68.049644 120.268158 69.06974 224.868744 70.064293 50.61253 78.033394 591.655518 78.036888 45.195686 79.054283 174.903717 80.064598 30.234442 81.069771 323.474365 95.060204 14712.321289 95.06881 159.365128 95.98407 24.5928 96.044235 562.596069 96.057076 120.69194 96.145805 20.390392 109.101433 821.629761 121.040451 102.352188 126.128685 369.42926 231.150787 127.679138 248.176132 70.971535 END IONS BEGIN IONS TITLE=CCMSLIB00016270576 PEPMASS=514.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Maraviroc [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37) INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270576 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270576 SCANS=6777 55.054409 70.076187 68.048744 45.201099 70.064507 34.64172 79.05407 87.823204 81.070679 48.33382 91.053185 132.235184 96.080276 42.336849 99.060577 689.651978 106.065079 5266.424805 106.074387 100.271172 110.096779 220.85022 115.053947 444.148682 117.069984 7076.470215 117.081856 206.204666 119.067245 398.366547 123.102058 18.352133 124.11203 1277.19873 134.0952 84.745926 146.077652 30.719683 147.063644 95.008133 205.142807 77.774544 247.193237 129.161774 252.116119 121.406342 260.144836 431.257629 280.150543 9341.311523 280.172333 111.332184 282.154388 41.079418 389.239624 4108.345703 389.265533 55.800087 391.239136 20.53928 391.262634 26.079948 END IONS BEGIN IONS TITLE=CCMSLIB00016270577 PEPMASS=365.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CZC24832 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NS(=O)(=O)c1cncc(-c2cn3nc(N)nc3c(F)c2)c1 INCHI=InChI=1S/C15H17FN6O2S/c1-15(2,3)21-25(23,24)11-4-9(6-18-7-11)10-5-12(16)13-19-14(17)20-22(13)8-10/h4-8,21H,1-3H3,(H2,17,20) INCHIAUX=RXRZPHQBTHQXSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270577 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270577 SCANS=6778 129.046463 93.889885 133.029663 60.19767 152.049103 1128.421387 159.033234 153.992065 174.04866 110.109329 176.061401 254.332397 181.053879 139.527557 187.054504 261.39386 201.057617 478.964294 202.064301 2403.644043 204.056046 37.186611 217.0755 108.6521 228.068344 449.388245 229.075531 3796.357422 246.077225 202.298569 267.035004 54.226368 308.945587 57.348061 309.039825 102.564621 309.056305 42799.105469 309.078094 195.888229 310.076691 95.780052 310.800751 59.152248 311.061066 37.309814 311.293457 52.551117 365.118927 2804.528076 END IONS BEGIN IONS TITLE=CCMSLIB00016270578 PEPMASS=243.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=218457-67-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(Oc2ncc(N)cc2)cc1 INCHI=InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3 INCHIAUX=WHIWGRCYMQLLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270578 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270578 SCANS=6779 38.01672 54.785866 39.023045 748.660339 41.039181 763.180298 51.0228 175.815125 52.018951 69.270454 54.032566 191.326782 55.04203 50.277107 55.052868 63.196823 56.049683 168.964066 57.070042 3493.027832 65.038757 183.127136 66.034019 3466.359863 66.044212 75.428658 67.02861 68.029572 77.038589 1471.700806 79.054108 214.686935 81.044479 1403.652588 91.054268 1503.983887 93.045166 3941.814697 103.054314 186.572586 104.049706 77.992188 105.069397 546.678162 108.06321 48.413216 109.039543 624.765686 110.047569 1085.808838 115.053955 1538.861084 117.057312 95.600258 117.068466 310.299622 118.063843 102.747513 118.079758 110.663391 119.072449 52.343555 119.079308 78.009789 119.084579 215.684326 130.066467 116.15242 131.072815 119.51416 131.085403 91.98156 132.067825 67.384071 140.050858 91.420609 142.06514 552.622559 159.091599 692.374146 160.074478 212.502029 168.070297 68.128166 169.076874 452.418915 170.059753 54.665752 187.086838 16416.400391 187.104919 28.119453 227.117798 119.627426 243.149185 2176.559082 END IONS BEGIN IONS TITLE=CCMSLIB00016270579 PEPMASS=411.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clobetasol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl INCHI=InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3 INCHIAUX=FCSHDIVRCWTZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270579 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270579 SCANS=6780 41.038776 74.82415 43.018173 329.119141 43.055126 53.891766 48.98391 141.423508 67.053154 149.887634 69.032913 71.956047 69.070244 85.856766 76.979347 310.620178 77.038582 108.701271 79.054337 309.151428 81.067192 71.596779 91.054375 471.468933 93.010117 214.01152 93.069923 236.027878 95.006767 27.877687 95.086037 178.14801 105.069946 385.251465 107.048264 97.09053 107.085335 265.695801 109.100258 175.917236 116.062782 66.847145 117.070923 110.651794 119.025055 16.669901 119.085594 467.470306 121.064964 1192.006226 121.101631 57.623249 125.057976 42.016209 128.063156 41.760929 129.070374 154.631622 131.083328 208.080597 132.058716 64.528687 133.100052 138.868683 135.081024 502.179962 142.079422 97.324539 143.060257 47.427658 143.085953 176.339279 145.064423 208.795013 147.080521 1551.177612 149.096985 63.381378 155.087402 54.86797 157.066574 67.202454 159.057175 59.095619 159.080093 295.242706 161.092163 200.649551 161.098175 110.927483 167.061768 24.978012 169.063721 138.774353 169.102142 44.573792 171.057571 178.611679 171.080231 609.905029 173.095139 181.945465 175.072784 67.239365 177.089539 38.666061 183.057327 46.345203 184.086548 48.95314 185.072556 103.739334 185.097031 284.906342 187.069931 65.813431 187.077499 91.230042 187.112167 129.605331 193.098694 114.773079 195.077835 84.538643 195.117767 45.4044 197.096359 97.698189 199.111099 60.774231 208.090088 96.94091 211.049301 71.93441 211.113617 289.620514 212.122574 50.985195 213.064758 31.250065 213.128769 189.269012 219.117722 74.443871 222.100861 31.729507 223.109955 199.817505 234.099808 30.637735 235.114243 59.464859 235.147079 60.971077 237.12822 332.093414 237.163239 36.817543 239.143661 413.662018 249.127609 24.571903 249.166428 80.156517 251.141281 26.30205 259.15152 83.885895 261.163788 58.453354 262.135101 60.403614 263.144775 419.195312 277.159851 313.17514 278.165192 362.819336 288.148621 126.077232 291.13678 48.240711 291.173584 159.702637 296.177216 29.695786 301.159637 54.558617 306.165039 39.549316 313.119843 44.14798 313.134796 55.830093 329.133423 106.869659 355.147583 167.314926 373.155701 180.086029 375.156219 36.051083 END IONS BEGIN IONS TITLE=CCMSLIB00016270580 PEPMASS=412.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="GPR30 Agonist, G-1 [CCS=191.798]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21 INCHI=InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3 INCHIAUX=VHSVKVWHYFBIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270580 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270580 SCANS=6781 43.018032 1411.573975 77.038406 418.626953 78.04612 1542.329956 78.053528 137.724945 103.054123 231.748184 105.057327 1251.234741 105.066193 84.296425 106.040749 158.293091 115.053429 592.716675 116.066956 177.498978 118.040375 202.281433 118.065376 2210.700684 120.041626 98.460556 120.056747 204.663101 120.08017 563.441467 128.050339 92.230278 129.056931 529.712036 130.041565 216.75267 130.053467 76.831551 130.064743 589.372131 132.08078 459.754913 133.052399 1171.339355 135.044159 3621.151123 140.060059 157.375305 142.064163 499.475555 143.04776 296.004974 143.072723 510.924469 143.082611 94.336891 144.062302 95.982948 144.088135 132.729248 146.057877 286.078461 147.040741 103.398727 148.051895 569.790894 148.07579 10967.233398 155.071289 310.844299 156.080353 854.358704 156.96347 232.791077 159.043762 214.138657 160.053192 492.959717 160.076065 501.908386 167.070999 216.471237 168.055389 97.336891 169.052811 491.844482 169.089767 362.978638 170.060364 778.629211 170.096176 2094.180664 171.044769 155.518082 172.052353 467.813232 172.075607 6013.59375 172.086823 55.978638 173.06041 476.810608 173.074005 215.530899 184.075165 747.151794 185.059891 1014.211548 185.083939 1496.473511 187.018372 42.106613 197.061966 120.206856 198.06662 469.876526 198.089752 1241.865601 209.964615 111.494659 210.092087 1395.904663 212.107224 2160.785645 212.954697 9914.193359 212.969467 86.010681 214.95282 3342.623779 226.970169 182.65242 252.986633 55.697208 260.103271 171.095932 266.080658 3628.637451 274.119293 111.906128 290.116974 1799.207642 291.142273 69.398727 303.089783 123.594902 304.135193 81.07888 318.113892 444.41037 332.12793 5772.54834 346.006104 211.136459 348.00592 186.080948 370.040649 658.038879 413.062347 165.445572 414.053101 729.533813 END IONS BEGIN IONS TITLE=CCMSLIB00016270581 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=delta-8-tetrahydrocannabinol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21 INCHI=InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3 INCHIAUX=HCAWPGARWVBULJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270581 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270581 SCANS=6782 41.041069 51.479797 43.054092 91.978951 67.05484 235.865097 69.068863 67.932381 77.03875 242.497955 79.053894 52.246418 91.053322 156.782974 93.070053 379.609985 105.070366 141.854935 107.086128 195.968338 109.064072 71.092072 109.100723 104.884148 123.04451 425.843567 193.121933 365.481537 217.122025 86.360298 259.16864 133.366013 259.174774 42.920486 END IONS BEGIN IONS TITLE=CCMSLIB00016270582 PEPMASS=447.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL14248283 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1 INCHI=InChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3 INCHIAUX=QXBUGSZZZTVKDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270582 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270582 SCANS=6784 56.049576 1846.864136 68.04866 108.707779 77.039925 426.085968 82.075081 106.655525 91.053955 1810.429443 92.049126 262.332245 105.03344 498.155762 107.047966 86.115234 115.052765 1417.969238 117.057724 892.663574 118.064827 1112.496216 118.073051 112.72644 119.048576 982.867249 122.09584 537.768738 131.061371 92.020294 132.043579 951.614258 132.06929 228.561554 132.080872 1628.359131 134.058136 97.905502 142.064514 1688.393677 144.043198 55.085163 144.059677 433.737274 144.068192 1373.986328 144.079727 183.586411 145.051071 160.036713 145.07608 1645.734131 146.05957 708.891235 148.063293 111.424026 158.060074 661.265625 158.083572 1457.321167 159.090973 1930.24707 159.103485 130.294983 160.075027 2738.15625 169.076859 566.641663 170.060486 1906.393921 174.816269 99.19384 187.074951 63.902225 187.087219 91047.46875 187.703079 20.259218 187.721344 39.043102 187.795288 22.787252 188.380402 111.425247 188.390991 18.895309 188.529724 45.722298 188.590118 10.396996 188.789703 14.405371 218.098328 471.240479 261.139374 2051.956299 END IONS BEGIN IONS TITLE=CCMSLIB00016270583 PEPMASS=340.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GNE-0877 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F INCHI=InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22) INCHIAUX=ZPPUMAMZIMPJGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270583 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270583 SCANS=6785 42.033985 458.23233 54.034378 203.719299 56.049328 266.276001 57.044491 1874.996704 57.056049 91.539528 58.065315 179.527618 61.044586 340.026093 68.049652 121.989334 69.045425 147.405182 70.065025 261.982422 78.033997 101.216751 80.04937 215.744415 81.0448 653.615601 82.064873 206.214355 90.015831 92.418434 93.044991 187.26741 94.039436 83.691223 94.064751 880.415588 96.024429 88.33651 96.055183 131.76712 97.075348 772.608337 102.014412 230.307236 102.03437 99.453934 102.071144 250.326736 105.043648 314.481232 116.030388 541.81311 117.024353 104.971611 118.040276 167.738617 119.059265 245.141006 121.07592 441.690338 122.039116 152.121414 123.035583 427.658783 124.055344 93.712105 129.025375 155.123672 129.043015 107.79335 130.037369 189.775436 130.053238 125.132706 132.055435 656.218811 133.050262 176.294998 136.086365 90.758247 137.049866 128.684052 138.044037 172.250259 142.044342 159.835495 143.041321 363.443695 144.055237 166.022522 145.050095 216.533691 146.072876 116.382362 147.035568 129.638458 147.065536 119.510597 149.051208 445.914398 150.037231 78.278793 150.046158 705.675293 151.06601 242.042877 156.036957 753.483398 156.050613 84.243958 157.049973 272.673859 158.050354 287.34024 158.069397 81.144562 160.08606 113.454117 161.082581 270.080994 163.037735 78.042633 163.054947 94.06498 163.067719 94.329155 164.061401 562.652588 165.055099 136.595947 166.076904 143.400009 168.037033 112.664444 170.052505 2917.277588 170.063828 95.052773 175.097702 84.865326 176.042496 620.870483 176.052017 117.108345 176.061417 376.652069 177.05658 1284.194702 177.069626 130.097534 178.07785 147.967331 179.074677 196.669861 182.050964 140.397766 185.06369 385.348663 185.082367 161.311554 187.082932 95.050705 188.06218 88.352386 190.074387 119.543983 191.053101 128.786774 191.073288 287.499786 192.068298 757.638428 193.075851 173.489761 195.048264 129.985199 197.063004 3166.298828 197.076996 83.800941 203.073639 111.216393 203.102692 108.015808 205.068512 284.550354 205.088501 2019.935547 206.084015 471.971619 209.064255 148.149597 211.078461 427.804749 215.072617 110.226662 216.06105 207.316879 217.070374 2049.286865 218.078369 89.718002 222.060074 131.912567 223.068024 290.541595 223.079666 149.658813 224.088181 190.317322 226.090256 244.111786 226.107864 115.596481 229.07373 151.000183 229.120438 88.85096 231.092529 103.222038 232.080673 105.962723 232.08609 223.979782 232.099319 2005.889526 233.094666 8233.894531 233.104431 212.556808 235.080994 151.617203 236.074554 512.707031 237.095688 322.932617 242.066833 219.870667 243.084213 139.990829 244.098053 89.170303 246.115463 466.545898 251.085922 82.444572 252.09201 1173.228027 252.097702 219.352631 252.105286 686.406128 253.099823 1330.62561 253.118866 284.379364 256.080688 588.058411 256.099396 193.259735 257.088135 606.710999 257.099609 258.421448 264.106384 439.115051 272.099304 783.910156 272.111633 803.195129 273.095459 83.516647 273.106842 15449.821289 273.125885 3748.910889 276.105194 1273.647583 284.112091 864.480896 286.12674 416.524414 293.131897 11775.368164 293.154053 118.843735 296.110077 322.989471 310.103912 174.22731 313.121277 97.071022 313.138306 15206.472656 323.123322 85.32756 340.13623 120.90699 340.149109 12566.067383 END IONS BEGIN IONS TITLE=CCMSLIB00016270584 PEPMASS=376.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ambroxol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(CNC2CCC(O)CC2)cc(Br)cc1Br INCHI=InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2 INCHIAUX=JBDGDEWWOUBZPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270584 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270584 SCANS=6786 47.171898 11.0 78.034317 81.0 79.051819 128.0 80.150414 11.0 81.070015 1030.0 83.457245 11.0 95.526848 11.0 96.080276 118.0 99.079185 88.0 104.048775 652.003052 116.108223 91.0 118.369987 11.0 138.956802 88.0 155.958191 84.0 181.958176 179.0 182.966919 543.344666 183.846497 54.0 184.966034 316.0 261.886139 4518.675293 261.916931 44.0 263.115509 45.0 263.872681 58.0 263.883331 2770.0 265.103851 14.0 278.898621 81.0 355.154053 11.0 910.822571 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270585 PEPMASS=610.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NIGULDIPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3 INCHIAUX=SVJMLYUFVDMUHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270585 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270585 SCANS=6787 42.03352 537.658142 44.049843 223.041336 56.049751 1001.429443 67.017929 2417.07373 70.065292 618.712952 84.043877 256.979553 91.053734 7824.241211 91.061523 139.165466 98.096588 2667.442627 103.054298 314.290314 115.052902 129.893951 117.069878 322.750732 120.080353 775.30957 121.08535 182.741165 131.085312 662.49939 132.080322 209.145096 140.062698 221.865936 143.083694 462.734924 146.095551 1373.625 158.096558 435.945557 164.071793 232.19577 165.078186 854.591309 166.075943 156.100662 166.089966 130.288971 168.080246 686.84967 171.104706 782.38562 174.127625 469.362854 178.078537 176.660614 180.082336 270.488312 181.089493 729.666138 182.097794 726.559998 183.104309 2132.850342 184.102325 119.428871 185.122391 220.072113 188.143875 129.297165 189.063568 138.71701 192.05925 234.051575 192.066772 180.684265 193.086258 167.808044 196.075623 343.950897 197.085175 270.433685 198.089737 335.068115 199.098892 298.229004 200.034119 777.864197 208.075851 439.502533 209.084335 2064.952881 210.075302 947.586731 210.091202 5331.682129 214.051239 265.437103 214.085876 298.762054 217.060135 638.886047 218.062805 270.146332 218.152954 475.140106 225.077988 584.196045 226.08609 9278.585938 226.104828 252.648483 228.101303 150.410004 229.109787 812.877197 230.111771 147.74408 235.062622 105.248268 236.072906 539.36084 237.077026 617.334106 237.085709 129.411896 238.074402 871.258423 238.085342 157.470886 239.081787 1783.46521 240.101685 1103.603394 241.063644 326.005859 242.044739 110.62973 242.081528 373.088531 250.159088 19709.421875 250.177704 303.69281 253.07254 357.34964 253.096771 158.899399 254.081848 3899.664795 255.077362 2044.02832 256.098602 421.511444 257.093048 796.155334 267.077026 141.390167 267.090302 3877.387451 269.104797 13680.853516 269.117188 161.817993 270.075714 138.355392 271.11499 182.295593 278.190399 17604.25 278.200867 184.876053 278.210419 204.619812 281.093628 256.375366 283.071411 5468.848633 284.092133 564.72113 285.08255 188.340851 285.10141 192.642456 287.100616 257.653442 294.184814 139.534912 296.109894 116.043587 296.200928 144146.96875 296.221313 8009.590332 296.350311 408.933655 296.700439 193.044296 296.711212 329.858368 297.0849 150.936707 297.092224 210.718689 298.094696 4199.105957 313.085388 194.62468 315.000702 160.783951 315.050171 106.85685 315.073029 170.382233 315.097351 198312.296875 315.118805 15483.8125 315.249054 578.318542 315.259186 227.79866 315.612671 205.289581 317.115662 196.89534 373.139587 9549.59375 578.265747 156.754669 610.270569 163.014847 610.291687 23821.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016270586 PEPMASS=304.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=scopolamine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270586 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270586 SCANS=6788 42.034 1295.359619 44.049644 981.719116 53.038288 204.364105 55.018974 123.969955 55.053555 564.081543 57.032978 90.9039 58.064495 96.918312 67.053574 1123.674683 68.049255 410.581085 69.032875 253.238083 69.068954 86.241821 70.064919 2212.230713 72.04364 633.388489 74.059692 394.557373 77.038322 5059.537109 79.053795 4567.556641 79.067909 86.459801 81.03315 1262.213623 81.069603 1114.610474 82.029587 87.88559 82.064651 3074.662354 83.048897 1180.751465 84.043678 52.655285 84.080765 1413.983276 90.046127 110.735519 91.053688 2090.606689 93.056229 55.058212 93.069626 1444.524902 94.064659 2140.561279 95.048447 313.905182 96.044701 645.797424 96.080742 1366.542114 97.052048 3545.568359 97.058891 191.276031 97.064507 341.261505 98.059425 5190.069336 102.046112 619.487061 103.053642 29530.195312 103.064194 185.850647 104.316444 10.309073 107.048592 579.363464 108.080383 934.538025 110.059799 1565.161011 110.096123 5958.371582 115.063568 219.368195 120.080482 1272.245483 121.06456 9119.651367 138.09137 17380.544922 138.10376 63.327404 156.101791 8000.938965 229.137695 45.414886 274.145325 99.021416 304.154175 2594.301025 END IONS BEGIN IONS TITLE=CCMSLIB00016270587 PEPMASS=290.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ATROPINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270587 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270587 SCANS=6789 39.022484 463.259583 41.038494 629.058411 42.033756 428.323944 44.049419 948.048645 44.055092 104.792274 50.015259 264.20639 51.02256 1006.069397 55.053917 620.273071 56.049267 529.092346 57.033356 97.767761 57.057049 1461.759888 58.075226 28.568689 60.044117 68.879578 65.038239 1861.52417 67.040955 163.027496 67.054039 14985.647461 67.06279 79.784294 68.049324 3547.758057 69.069931 143.212677 70.064812 2684.530762 70.074631 55.712784 77.038429 20764.470703 77.04744 197.865524 77.739014 23.203619 77.891479 15.929571 78.046234 130.865433 79.053711 1868.491943 80.047783 143.758621 81.056885 212.770828 81.069153 432.261383 82.064667 5468.055664 82.070488 126.004028 83.08461 83.505623 86.059792 274.972076 90.762375 66.916618 91.02932 76.343224 91.05381 19208.244141 91.062996 340.412079 91.819344 11.163696 93.051201 109.566162 93.069695 41486.699219 93.080284 421.698059 93.086533 13.883184 93.475967 40.032169 93.569031 21.507076 93.592094 24.093208 93.599693 15.132102 93.715782 31.144463 93.988815 18.119137 94.065208 747.271179 95.048691 503.111145 95.085373 3562.859375 96.080238 2757.817627 98.096313 2500.220703 103.053825 12759.387695 103.05983 210.939758 103.067337 112.021515 103.072334 47.93169 103.923088 12.548358 104.732574 15.351037 105.043816 487.163757 105.070755 45.203888 107.072845 73.630402 107.08651 143.256454 108.080627 880.892883 109.088081 935.380066 121.064491 3395.288818 121.618141 11.131139 122.094711 93.344795 124.04277 48.50312 124.094078 61.211121 124.111938 53123.242188 124.119209 103.670471 124.124367 405.275421 124.12812 65.388115 124.845215 24.035677 124.986389 52.003918 125.014305 29.899134 125.031952 40.100441 125.108376 117.649139 126.05616 30.471041 126.568626 40.176399 126.916954 10.930601 131.049301 134.300156 140.106613 970.812378 142.122314 3094.058838 157.099854 67.033257 214.154953 74.368988 242.157196 35.97646 259.156281 173.725922 260.164154 779.374084 290.162811 26.622198 290.174957 31815.441406 290.195068 198.106583 291.203613 61.31609 END IONS BEGIN IONS TITLE=CCMSLIB00016270589 PEPMASS=329.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Levomepromazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3 INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270589 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270589 SCANS=6791 31.16371 73.314468 42.034058 788.165527 44.049248 507.248291 46.066559 13.348164 55.054428 159.304367 56.049488 355.902374 57.070412 91.182961 58.02079 46.53017 58.036114 41.110588 58.064968 42392.570312 58.073666 483.135437 58.081623 18.906769 58.286526 43.965733 58.29166 17.136845 58.715256 12.167739 58.791153 21.513193 58.908897 11.983608 59.061874 77.995331 70.065254 197.519897 71.072418 347.998627 84.081116 99.656731 85.088226 559.707275 100.111954 16767.857422 100.124275 91.37748 100.755852 26.856148 109.009827 45.884148 127.022339 20.555752 130.063385 69.844498 131.084564 14.935059 136.020706 98.699615 166.065109 333.967926 167.073425 411.841431 181.08847 40.344685 186.038651 286.475616 194.060654 41.952293 195.066956 123.591881 197.086121 58.708252 198.034363 37.336487 198.037628 38.804981 199.044571 482.330505 208.111267 41.983418 209.081131 200.280319 210.037064 38.256622 210.090378 1990.352783 211.046097 167.111542 212.049347 37.205498 214.034409 168.103745 227.042114 494.823578 229.055801 1103.49707 229.072083 54.250122 236.106354 72.806862 242.063797 4764.21582 243.077744 48.405689 250.121521 46.701504 251.12413 90.197006 251.13147 185.881577 252.137512 74.255791 253.092148 169.941391 254.09346 47.083286 284.110138 967.351562 329.169281 725.14801 END IONS BEGIN IONS TITLE=CCMSLIB00016270590 PEPMASS=308.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3 INCHIAUX=GIJXKZJWITVLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270590 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270590 SCANS=6792 67.05484 632.129211 71.069405 93.589386 77.037102 229.759003 82.064163 374.533508 84.080475 163.151932 86.059875 706.646545 91.053757 256.161102 98.096024 2038.494385 124.112762 173.151932 128.063202 155.913773 140.107727 1016.644287 142.122849 2295.377686 152.061859 4227.559082 165.070099 1785.422974 167.085495 18593.287109 167.098999 84.609917 308.200897 6942.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016270591 PEPMASS=365.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lexanopadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2 INCHI=InChI=1S/C23H25FN2O/c1-25-22(16-5-3-2-4-6-16)10-12-23(13-11-22)21-18(9-14-27-23)19-15-17(24)7-8-20(19)26-21/h2-8,15,25-26H,9-14H2,1H3 INCHIAUX=AMXGKMSRYLZAEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270591 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270591 SCANS=6793 50.016365 115.18045 65.039062 170.199219 77.038269 2444.802734 79.053925 732.20166 91.053894 8176.657227 91.063179 190.984818 101.038864 98.108772 103.054291 436.402649 105.044556 124.548302 105.070244 173.576248 110.040718 114.093956 115.054085 3500.117432 115.063911 101.807037 116.040291 15.423754 117.069717 2017.54126 117.079979 113.230339 124.054886 541.633118 127.054382 638.688171 128.061401 1452.66272 128.076202 138.167404 129.069901 2564.716797 131.085541 1012.158203 135.059799 623.982605 141.070328 849.702026 143.086487 926.065857 145.064224 45.220856 146.051086 117.895813 147.060501 786.517761 148.055862 4107.365723 150.034241 109.87249 150.071152 948.305115 152.063004 390.504303 153.069946 2270.23291 154.065933 144.761917 155.032425 20.515533 155.06044 180.407883 155.08522 19673.855469 155.093063 293.920044 157.101364 1133.383545 160.054779 464.665894 162.071564 10691.087891 162.087234 103.228867 163.270523 34.785831 165.06929 823.688293 166.077271 1096.810181 172.055313 99.562134 174.070663 903.554749 178.066391 1561.465942 178.077606 174.638336 179.086761 335.536377 180.082565 1085.144409 181.101395 1113.549316 185.063385 277.024658 186.071838 1064.941772 192.082321 2347.026367 192.090042 41.923035 196.063568 128.301056 198.071732 2392.078857 204.083374 256.791718 205.100555 274.57254 210.074249 231.854645 212.086838 3831.968994 213.086273 36.995029 222.070694 102.753181 224.088318 874.342957 225.094193 1719.120239 236.087799 71.43576 238.102707 1429.794556 243.105026 470.635651 272.088867 213.506866 275.11142 139.559296 286.10141 429.648468 287.11026 3465.793701 301.125824 792.591614 314.133118 290.673431 316.149628 11806.520508 316.163879 147.122772 333.784729 32.770775 334.15976 4774.560547 334.184784 40.142895 335.137604 101.712311 END IONS BEGIN IONS TITLE=CCMSLIB00016270593 PEPMASS=532.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ensitrelvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1 INCHI=InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36) INCHIAUX=QMPBBNUOBOFBFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270593 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270593 SCANS=6795 69.044205 893.253418 96.055191 8539.292969 96.065262 176.665939 97.052063 35.528282 111.065842 25.53998 113.083778 248.660843 114.066856 376.142029 114.073029 68.88623 125.019112 67.899025 137.047195 76.551582 139.061279 2152.24707 145.003113 17.243408 145.025681 50342.972656 145.03978 581.428284 145.131744 21.07729 145.381607 19.206675 145.657806 30.672394 145.842087 39.574028 146.254028 10.080359 180.031143 39.625938 181.041046 71.373909 205.028976 111.900558 207.04216 120.26371 213.064301 441.458984 233.023376 454.484558 235.041519 63.204433 249.043488 176.493454 250.047256 27.200748 275.020905 344.026764 283.080231 10176.889648 284.098541 81.932159 351.056122 305.776215 352.128937 120.334694 358.092438 572.490906 374.064209 49.435246 387.091553 129.512589 394.068176 6325.887207 394.283722 11.660648 394.996307 19.904268 396.063416 1615.248901 420.039673 22.543245 420.047791 493.305206 496.141205 101.446869 532.12146 841.86261 533.116638 17.504776 534.116638 304.47644 534.132507 15.083961 END IONS BEGIN IONS TITLE=CCMSLIB00016270594 PEPMASS=454.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vodobatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C#Cc2cc3ccccc3nc2)cc(C(=O)NNC(=O)c2c(C)cccc2Cl)cc1 INCHI=InChI=1S/C27H20ClN3O2/c1-17-10-12-22(26(32)30-31-27(33)25-18(2)6-5-8-23(25)28)15-20(17)13-11-19-14-21-7-3-4-9-24(21)29-16-19/h3-10,12,14-16H,1-2H3,(H,30,32)(H,31,33) INCHIAUX=ZQOBVMHBVWNVBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270594 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270594 SCANS=6796 130.097412 76.772606 153.010605 226047.65625 155.019028 378.769714 241.088806 33304.859375 270.091766 160381.125 284.118469 8447.569336 288.101532 33551.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016270595 PEPMASS=387.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Medroxyprogesterone acetate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3 INCHIAUX=PSGAAPLEWMOORI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270595 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270595 SCANS=6797 41.038494 370.691376 43.017628 8344.033203 53.037399 191.391968 55.017963 658.413452 55.05389 2399.405273 65.038391 270.062225 67.053932 4125.451172 69.03418 378.95929 69.069641 2802.086182 71.048576 380.072968 77.038429 1950.699097 79.054024 5278.48584 81.033188 537.671021 81.06987 4042.026367 83.048531 5328.185547 83.085594 528.020264 91.053757 4585.472168 91.064445 111.401962 93.069595 7124.700684 95.048676 2202.509521 95.085281 8177.056152 95.090889 212.607239 97.064644 46822.070312 97.075706 409.77356 103.053047 343.77356 105.069679 9326.358398 107.047485 627.820923 107.08503 4474.242676 108.056747 1489.375122 109.064415 4216.646484 109.100601 2938.226318 111.080276 2468.423828 115.053902 655.593933 117.069519 1606.947388 119.085037 8110.736328 121.064674 931.652771 121.1007 2705.040283 123.065231 135.350677 123.07135 111.134048 123.080376 61656.976562 123.093384 722.424072 123.116364 111.010368 125.096977 167.886887 127.052109 104.391777 128.061768 240.130539 129.069519 1182.236816 131.085648 3716.199951 132.096344 170.262314 133.1008 4102.456543 135.080841 1196.512207 135.116013 837.423584 137.09581 9648.692383 142.078873 636.733459 143.085709 3095.462158 145.101044 5917.37793 147.116501 5098.192383 149.094528 542.598206 149.132553 563.465149 151.112427 235.041489 156.091812 656.106445 157.100555 2385.416016 159.082138 113.814674 159.117493 3139.403809 161.096237 954.440369 161.132294 3631.519287 163.111633 787.78949 163.148621 547.413696 165.127457 120.411949 167.086288 125.87632 169.101151 771.273438 171.116165 2511.614258 173.096848 232.175339 173.132629 4975.163086 175.111206 1070.907104 175.1483 5870.976562 175.156433 95.875938 177.127594 1518.991943 177.163574 269.609589 182.10881 284.969086 183.118118 844.00946 184.126312 94.587669 185.132462 1438.081055 187.111481 925.510254 187.148041 1752.344604 189.129593 1314.075928 189.16391 644.712891 191.143539 1176.723389 192.095932 125.433067 194.107925 148.628967 195.113922 188.062027 196.126312 165.783173 197.132385 1960.785156 199.110596 274.103516 199.148743 1907.044922 201.127884 351.185699 201.163696 492.845978 203.142975 803.753601 203.179947 400.887451 205.159332 582.724243 209.132019 515.124451 211.148315 1411.20813 213.127945 380.093536 213.166901 317.609924 214.135193 4164.839844 214.146713 124.915878 215.173355 141.570374 215.180893 230.779922 217.158615 991.943542 221.13382 253.88707 223.148895 477.629333 225.163605 1474.365479 227.179749 1231.209473 229.155731 203.329941 230.169052 96.360672 231.13707 159.639328 235.148468 286.732269 237.166794 138.216629 238.17186 179.58786 239.143433 318.711914 241.195358 214.453613 243.17244 470.757874 245.187439 268.137421 251.179459 607.262146 253.160248 134.866135 257.153656 1617.952271 257.19223 314.227203 265.195038 668.823303 266.203949 1452.477905 267.175201 230.175339 267.210327 3317.20459 269.190033 954.279907 281.188995 98.858887 283.205872 1512.295288 285.221588 7075.893555 285.242432 94.597847 291.210632 387.897247 303.225372 257.382111 303.233093 273.431976 309.220612 1630.382935 327.234192 2085.626953 345.244019 117.865761 387.252289 297.432495 END IONS BEGIN IONS TITLE=CCMSLIB00016270596 PEPMASS=516.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CB30865 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1 INCHI=InChI=1S/C26H22BrN5O2/c1-3-11-32(16-20-12-22-24(13-23(20)27)30-17(2)31-26(22)34)21-8-6-19(7-9-21)25(33)29-15-18-5-4-10-28-14-18/h1,4-10,12-14H,11,15-16H2,2H3,(H,29,33)(H,30,31,34) INCHIAUX=SHNBLWMBWXIKMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270596 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270596 SCANS=6798 77.037888 62.106445 92.049904 207.270935 103.05468 77.476257 144.042908 63.749405 158.060516 1723.438843 209.95285 273.067017 211.951782 33.095058 250.981491 1733.621094 252.980759 566.497559 266.129974 99.152718 408.035065 2858.797852 410.031586 1246.862549 END IONS BEGIN IONS TITLE=CCMSLIB00016270597 PEPMASS=281.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Val-Tyr [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20) INCHIAUX=VEYJKJORLPYVLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270597 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270597 SCANS=6799 39.023457 47.069187 42.033802 64.692688 53.038143 41.230679 55.045006 45.509541 55.054337 6705.990723 55.058319 144.252502 55.103802 28.718441 56.049782 248.980438 57.057518 663.856689 57.061779 79.087143 65.038452 25.417698 72.080841 12657.055664 72.088753 128.97438 77.037605 39.68644 81.072945 19.138321 91.054131 1120.274414 91.06414 12.782581 93.071281 39.741646 95.049622 338.832306 95.055664 16.769922 107.049973 90.704689 109.065819 44.023731 118.065918 26.861843 119.05024 499.981201 121.064293 13.858799 123.043747 784.625427 123.052132 61.953785 136.075989 1196.522949 144.043274 46.985649 147.042404 98.055153 165.054123 621.222229 182.082901 207.087646 END IONS BEGIN IONS TITLE=CCMSLIB00016270598 PEPMASS=432.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1802632-22-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1 INCHI=InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3 INCHIAUX=ISQAPFMBJFZOLG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270598 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270598 SCANS=6800 57.070374 107.372795 77.037888 66.008987 91.055344 48.861244 107.049294 38.32774 107.072838 80.081215 119.073067 211.05571 123.043961 5818.324219 123.057594 30.57494 124.154785 28.086185 135.070938 135.992371 171.048752 68.977638 198.058273 3121.827881 END IONS BEGIN IONS TITLE=CCMSLIB00016270599 PEPMASS=346.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=WB-4101 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1 INCHI=InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3 INCHIAUX=GYSZUJHYXCZAKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270599 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270599 SCANS=6801 37.007259 78.802696 38.012955 91.115257 39.022964 534.068176 39.025658 33.646873 41.025719 66.578102 41.038776 1146.317749 42.034 717.622681 43.017979 148.594482 43.055286 80.290092 44.049732 703.148743 51.022579 163.988037 54.03429 139.684219 55.018288 173.366821 55.054737 322.019318 56.049721 5413.085449 56.054237 206.034561 57.033783 274.242401 57.06937 163.582779 58.029842 59.618587 58.065296 6324.074707 58.074039 121.541893 65.03846 771.081543 67.041939 57.895203 67.053787 612.969299 68.049187 961.366333 70.065025 710.33728 77.038437 3620.396729 77.046799 46.575111 79.016861 58.800518 79.054749 323.381592 80.025688 165.96727 81.033363 1087.530273 81.069 90.322083 82.065178 918.622009 84.080795 10168.479492 84.08812 61.76189 84.096161 126.533516 85.030373 17.816879 85.089645 83.236931 86.059181 230.014954 91.054321 4916.271973 91.714973 45.413082 92.066879 47.103333 93.033409 807.771606 93.047928 37.216541 93.069534 487.963867 94.063393 32.10704 95.012726 117.964088 95.049248 4951.513184 95.059158 46.390591 103.054405 779.80542 103.065285 47.559006 105.043625 84.082695 105.069359 206.214279 105.625679 21.648758 107.011719 52.169167 107.044777 22.171024 107.049133 1836.317871 107.058594 70.688774 108.021187 11.239519 109.028214 3588.147705 109.036057 69.272003 109.064995 220.114975 111.042336 97.697212 115.055847 36.801323 117.06942 128.606018 118.04126 15.479579 119.04937 3422.992432 119.055786 36.87846 121.028259 4778.956543 121.037552 33.940556 121.064186 828.024902 122.040237 31.934536 123.044052 648.236389 123.048958 67.638977 123.080009 30.128105 125.059425 291.396271 131.04805 316.762787 132.080246 80.279526 133.063644 99.052414 134.03653 281.407745 135.043945 481.408051 135.079529 101.035408 136.035553 28.019041 136.051941 511.879791 138.031631 56.866802 138.06662 93.599319 147.044052 587.806885 147.06134 27.350851 148.076599 111.905067 149.059692 2480.268555 149.69957 33.517467 150.090454 37.482853 151.038818 171.32016 153.055649 278.080902 163.075531 69.914078 164.106644 108.824257 165.078171 90.49147 166.061295 30.61084 175.074387 53.379028 175.094696 21.094381 178.082794 50.216461 181.086075 117.310326 192.1017 18899.519531 192.11554 120.84346 194.103775 42.76273 194.213501 21.748079 196.096573 135.356903 238.14064 48.039776 346.157104 23.787397 346.165527 545.419006 346.170807 12.135542 END IONS BEGIN IONS TITLE=CCMSLIB00016270600 PEPMASS=289.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=testosterone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12 INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 INCHIAUX=MUMGGOZAMZWBJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270600 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270600 SCANS=6802 39.022984 71.272751 41.038837 150.888626 43.018452 291.376495 53.038288 96.211357 55.018318 433.332703 55.054646 374.058228 65.038078 132.200302 67.054657 358.096344 69.033127 55.228104 69.070366 313.465118 77.038857 501.847687 79.054138 1770.571899 81.07003 1735.588379 83.049767 371.643066 91.053825 617.38446 91.065117 15.677362 93.069923 590.865723 94.041374 61.268192 95.048637 155.796021 95.086075 569.445679 97.064758 7525.332031 97.855461 23.455294 98.073334 60.492741 103.053474 85.772675 105.045578 32.765621 105.070442 546.226318 107.047874 36.36232 107.08493 268.694366 109.064888 6201.286133 109.078018 48.949234 109.101669 32.29932 117.069901 78.806671 119.085579 234.325256 121.065582 152.149246 121.102516 56.249428 123.08046 827.603271 128.062271 47.635612 129.069839 90.234001 131.08606 187.290039 133.101959 151.820435 135.117493 62.235695 142.076767 81.745796 145.101532 205.496155 147.117523 191.522888 157.101822 102.446136 159.117569 98.211891 161.135406 42.67968 163.112946 101.966187 171.114822 59.109978 171.119232 34.617474 173.134216 39.667988 175.147217 109.491699 177.126907 27.765778 184.123856 22.231094 185.132156 72.422348 187.147385 100.092667 189.164108 31.950426 197.133179 80.21682 199.146301 111.131752 201.162842 13.127653 211.148682 47.84341 213.164642 58.815544 225.161713 39.75856 227.178864 30.451628 245.19342 35.744728 253.194397 171.19809 271.20285 153.94632 271.210785 62.095898 289.215027 347.442108 END IONS BEGIN IONS TITLE=CCMSLIB00016270601 PEPMASS=386.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-070 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1 INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3 INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270601 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270601 SCANS=6803 44.049778 168.395859 45.058262 123.751915 46.065311 455.987762 58.06538 3913.103027 58.074226 76.3256 72.080406 158.823502 100.111839 755.054993 104.062531 72.837372 112.112007 152.414429 116.057854 65.226891 117.071152 296.205688 128.060989 348.387665 131.087204 69.959419 132.056351 99.720863 133.063782 196.837509 141.069534 172.384964 142.074768 62.762897 145.064789 229.091629 146.072418 493.573853 152.061111 2094.364746 159.080231 198.32283 165.069595 1821.79895 167.049652 17.894613 167.064331 103.03244 167.071594 152.762924 167.085648 97431.46875 167.100998 863.483948 167.229202 62.009216 167.394806 46.470428 167.460464 95.232338 167.468018 51.2589 167.705048 11.840259 167.925888 54.417194 167.971909 14.941642 168.011124 14.303582 168.045197 19.211973 168.109131 41.766891 168.16127 25.899071 168.198563 36.939201 168.259369 23.030233 168.332932 13.604493 168.470383 17.929634 168.634964 22.782461 173.096268 77.784691 174.101074 149.424194 218.152756 199.045029 219.16185 3681.275879 219.172668 107.094833 386.248169 5298.069336 387.272675 35.875942 END IONS BEGIN IONS TITLE=CCMSLIB00016270602 PEPMASS=382.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Netoglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1 INCHI=InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25) INCHIAUX=PKWDZWYVIHVNKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270602 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270602 SCANS=6805 83.028893 678.484314 108.996338 106.016243 109.034409 63.843094 109.044502 15200.188477 109.055321 210.019028 109.0653 46.808861 109.864548 32.303631 115.054489 62.765987 121.098938 61.120346 383.277039 122.435471 387.277344 47.813351 END IONS BEGIN IONS TITLE=CCMSLIB00016270603 PEPMASS=542.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CDDO-Im [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CCC2(C(=O)n3ccnc3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3 INCHIAUX=ITFBYYCNYVFPKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270603 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270603 SCANS=6806 43.018234 384.863617 55.054535 324.124207 57.070316 187.98851 67.054237 347.645294 69.034546 179.065018 69.044724 5232.499512 69.069618 612.043762 69.07608 84.320793 77.03894 133.962524 79.055016 347.249542 81.069611 1821.946045 81.07653 227.862488 83.048729 170.398575 83.085304 625.75061 85.063927 124.187225 91.053635 254.764084 93.069855 1820.987427 94.028397 93.804405 95.04924 146.335419 95.085579 3068.817627 95.095261 163.931168 97.065063 356.334991 105.069763 1245.304688 107.050018 105.395035 107.085426 2352.207031 109.065559 397.555542 109.101112 1427.571533 111.079819 115.861183 119.085861 1812.625366 121.063805 497.474243 121.100853 2407.911377 122.059135 92.938538 123.08078 599.073792 123.116371 819.557007 125.095581 209.28006 129.067703 156.466568 131.085724 199.549469 133.065735 556.768066 133.101807 1032.602661 134.096695 278.776733 135.080704 537.688171 135.116318 1248.435547 137.096619 296.698639 137.131989 526.374329 141.06897 244.035904 143.085571 204.402832 144.080414 221.427826 145.100708 427.399109 147.078491 330.130737 147.116776 738.928162 148.090515 107.077644 149.095688 337.572479 149.131714 553.236328 151.113464 118.792328 151.147995 334.769897 155.087067 147.492981 157.102234 449.354736 158.094849 294.408539 159.117142 662.921753 160.075195 817.762085 161.095154 396.671539 161.132996 421.875641 162.091904 817.099182 163.148621 2778.966797 164.154037 133.269302 169.102203 306.511444 170.094879 128.833496 171.115326 491.170624 172.074753 105.732437 172.112839 86.224136 173.094666 109.581413 173.131226 485.87738 174.091721 725.47467 175.146713 1021.243958 177.165833 428.204102 182.095459 128.677933 182.110291 83.734001 183.115829 142.343506 184.110458 230.144791 185.13295 612.268188 186.091461 248.774536 187.110153 85.377716 191.142578 205.320221 196.114151 131.177292 198.091354 98.589912 198.141083 168.012497 199.144852 172.613052 200.116379 181.974167 202.122681 79.71682 203.144409 1127.870239 210.127197 161.83577 211.149994 100.179001 212.155823 328.354309 213.127182 86.671402 214.122787 144.081055 214.158447 224.879745 219.173782 348.274384 224.146957 95.766075 225.163666 146.831802 227.179214 144.360107 228.137436 443.667572 230.153366 193.34407 242.154953 151.948196 250.15799 87.340233 252.138657 211.57814 253.193344 95.93428 256.176788 116.357559 267.212433 147.728745 268.133606 122.589218 268.170258 182.697098 270.151581 329.285645 271.20578 254.573029 280.168365 306.889587 294.188354 205.314407 296.166138 1768.605469 297.173584 137.195038 306.186676 299.981262 309.222412 83.72718 310.179413 312.411499 334.216919 320.034485 350.21106 892.199158 358.215332 323.449402 372.229034 148.270828 374.246094 263.687592 376.227051 530.926758 378.23175 103.980881 378.243805 195.940659 389.265747 144.615265 404.261841 205.054794 404.293457 449.299408 418.272064 135.948471 418.305389 267.38028 428.294891 3768.843994 446.305695 19190.501953 END IONS BEGIN IONS TITLE=CCMSLIB00016270604 PEPMASS=544.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=doxorubicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3 INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270604 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270604 SCANS=6807 39.02248 37.453266 43.055176 81.41674 44.049648 615.323181 45.03371 50.743904 49.028469 25.435192 56.049057 66.361649 57.033051 19.766216 57.070316 54.388294 58.064919 670.049194 60.044655 533.451965 67.053169 170.039032 69.033318 546.611694 71.049103 1093.987549 72.043938 2473.257568 72.057053 34.533489 72.846725 18.751173 84.081589 87.436043 86.060005 7277.027344 86.857918 13.123117 87.067253 94.16655 94.065132 33.580219 95.049973 434.439941 104.073509 21.162132 112.076233 278.267029 113.059647 1344.027832 130.0858 1485.412476 130.104126 59.984661 131.050354 47.921814 135.044952 329.066803 145.027679 71.519676 247.096344 26.928118 293.080048 25.435644 304.130981 13.592733 305.074982 51.781174 306.052948 100.44381 315.064362 14.198706 321.076813 3951.950684 322.069733 55.505489 323.09314 47.720924 333.065247 34.285896 333.076202 484.961426 337.071686 49.895748 346.046509 459.665466 346.056732 81.495224 351.084076 204.611771 361.07077 4210.79248 361.092224 164.675339 364.059113 36.913982 379.081726 1052.318726 397.093597 37.758152 426.127319 16.036224 END IONS BEGIN IONS TITLE=CCMSLIB00016270605 PEPMASS=357.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=sulindac [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1 INCHI=InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23) INCHIAUX=MLKXDPUZXIRXEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270605 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270605 SCANS=6808 135.0242 81.625679 138.015259 49.860924 146.054199 113.545845 149.042465 58.244675 153.070236 56.78994 161.074432 122.602539 173.072754 178.558121 173.077957 161.744019 215.087219 53.730904 222.081055 48.154079 233.076263 5840.448242 233.10817 42.632053 234.101944 71.52079 246.084457 158.430267 247.091232 1441.671753 248.099243 4170.753418 248.113602 114.768234 249.06987 70.035667 249.093475 103.944572 262.116791 47.000706 265.046661 110.628525 279.062103 122.272552 280.070251 958.338074 282.048462 357.346802 283.05719 117.552315 293.090851 118.130157 295.094574 2430.519043 295.107117 126.682739 296.066925 147.65358 296.089386 99.558174 296.105713 121.411873 297.073944 872.311218 313.105652 45.419151 340.086792 254.408234 340.093658 2170.299316 342.072144 866.892151 357.096252 355.860291 END IONS BEGIN IONS TITLE=CCMSLIB00016270606 PEPMASS=434.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AHU-377(Sacubitril) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270606 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270606 SCANS=6809 181.072739 23.290083 193.100739 111.519897 334.177338 855.289062 434.195343 977.221741 435.230164 23.250334 END IONS BEGIN IONS TITLE=CCMSLIB00016270607 PEPMASS=412.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AHU-377(Sacubitril) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28) INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270607 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270607 SCANS=6810 35.121143 33.062702 38.016682 47.314163 41.039047 281.802765 43.018009 24.976185 43.054939 53.230217 45.03447 280.689331 55.018345 707.766541 55.054428 274.944153 55.384098 12.377926 55.504345 12.230757 56.049377 82.978249 67.054207 81.540329 69.033363 643.21936 69.069801 1560.986694 70.064964 366.291016 72.044281 337.072968 73.028214 1324.005249 91.054451 53.293327 98.059898 2536.12207 100.039291 568.145874 101.023102 1731.755493 112.077675 156.923752 115.05407 81.410721 127.056908 38.386707 152.064087 101.074783 155.085434 211.234329 165.070007 4888.475586 165.078964 143.642853 167.075256 25.886766 167.08519 6219.731445 167.096909 120.49279 167.791534 11.865204 168.027939 14.113593 168.103485 50.790497 168.243011 23.218075 177.069809 65.649651 178.077454 4997.868164 178.090347 92.476517 179.0952 40.168823 181.101425 163.911011 190.075729 41.327488 191.085693 168.503281 192.08429 64.340401 193.10112 15196.212891 193.11853 25.149691 193.750458 17.072338 194.074036 43.993031 194.337662 15.174134 194.455902 26.82621 196.11232 123.983253 198.112 17.035507 205.077377 50.077057 205.102692 273.987427 207.078903 54.45277 208.112396 71.353226 219.116669 54.682976 221.132645 3228.180176 222.587601 22.408045 231.116928 479.183594 248.1418 99.336678 249.12738 446.135742 266.06366 32.362728 266.153839 22618.787109 266.172821 39.544197 266.626099 10.078943 267.172607 41.791759 278.118164 535.509277 278.154663 432.057922 320.165192 432.160126 330.14798 52.815506 348.158234 81.463371 END IONS BEGIN IONS TITLE=CCMSLIB00016270608 PEPMASS=347.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS027475280 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C18H22N2O3S/c1-14-9-11-16(12-10-14)24(22,23)20-17(21)19-18(2,3)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H2,19,20,21) INCHIAUX=PCRHYLURIWMQSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270608 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270608 SCANS=6811 55.054237 273.906769 60.041016 15.632259 65.03878 604.857483 77.038528 72.742325 79.980766 160.019531 90.987579 99.68898 91.054237 29272.087891 91.06498 245.08992 91.331787 13.700177 93.069221 112.033241 105.069557 1258.456787 109.06501 634.081421 119.059547 1274.728882 133.10112 496.468964 155.016159 3098.626709 172.044785 104.935486 173.046448 75.87101 215.046341 146.709808 1037.294312 12.836288 END IONS BEGIN IONS TITLE=CCMSLIB00016270609 PEPMASS=340.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nalmefene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1 INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2 INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270609 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270609 SCANS=6812 38.014957 146.855667 39.022892 370.480255 41.038403 189.261063 53.038471 842.213135 55.017998 188.184784 55.054279 17449.886719 55.062084 262.386292 56.049744 360.56723 68.048386 192.609543 69.034111 349.431488 79.05471 639.865845 80.048836 560.690979 81.070534 254.507477 82.065582 490.971619 84.081543 210.812286 91.053703 690.005798 93.069771 457.604614 94.064507 339.31134 98.095802 170.438354 103.053795 514.927917 105.070625 465.785889 106.06414 226.249115 107.046371 159.760498 107.08403 296.528107 108.07962 217.922211 109.064491 232.49144 115.054207 165.989349 117.070244 599.925232 118.065208 421.062592 120.081085 295.152985 121.065422 309.217712 123.046669 365.829529 129.069382 332.586761 130.065125 928.66333 132.080536 413.823883 133.083939 142.382721 134.096451 618.208801 137.059952 808.413269 141.067978 199.452133 142.076004 171.032852 143.086639 185.92308 144.080917 822.700134 145.088638 856.535217 147.044312 265.135468 153.069473 215.049057 155.085022 447.893127 157.089081 139.916306 158.096603 525.991821 159.080841 162.348602 161.059067 746.413513 165.069672 398.898468 166.076599 411.53833 167.0849 245.441177 171.080856 164.316742 171.101868 191.623489 173.059433 153.567062 176.069839 171.136383 178.077179 179.317642 179.085434 939.189453 181.101181 136.293274 182.071991 248.094589 184.087234 164.936707 184.113739 143.659073 185.059967 145.331665 185.099335 153.480789 186.126892 616.411499 187.07341 142.261017 193.103592 140.177414 197.096451 566.788879 198.068298 151.883972 198.126862 288.437347 199.135574 1571.60144 205.098969 135.546371 207.081039 215.411133 207.099442 143.416656 210.069321 205.410385 210.090012 226.670776 210.10228 175.969177 211.075226 269.473785 212.142792 149.95932 213.078125 247.670914 213.090485 505.537598 215.105698 176.334274 223.075424 276.64566 223.113907 182.987579 224.109634 162.335144 225.091415 2575.556152 226.086182 473.901978 227.107529 210.915283 229.109085 338.4328 230.117233 194.249985 236.08371 146.624741 237.091995 206.394455 238.091293 195.458969 238.125458 231.408615 239.10701 355.944214 240.102554 239.596115 241.111893 138.808563 250.098816 136.397263 250.121597 197.519409 251.091736 167.921906 251.105911 521.160706 252.113892 160.742462 252.13768 254.111221 253.123367 269.608429 254.116974 475.335999 266.117126 387.559845 267.124969 1713.50293 268.132965 16723.335938 269.124512 163.296219 279.137054 290.124695 280.133209 1639.559204 293.144714 350.422882 294.148834 438.006592 294.183807 934.289551 306.151459 271.350861 307.157196 245.059372 322.181 87821.234375 322.202423 1998.427368 340.191071 7452.413574 340.205994 171.991272 END IONS BEGIN IONS TITLE=CCMSLIB00016270610 PEPMASS=326.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tolterodine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1 INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3 INCHIAUX=OOGJQPCLVADCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270610 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270610 SCANS=6814 37.007538 50.371151 39.023224 316.146423 39.025242 123.466858 41.038841 517.840881 43.054424 1221.777832 55.017643 745.537231 58.065273 370.127533 60.081173 309.171478 65.038559 106.679741 69.033844 195.516144 72.080826 3332.166016 77.038521 2555.493164 77.789062 16.504847 79.054039 315.161926 86.095886 424.115662 91.016968 78.194565 91.05407 16305.28125 91.06424 236.906113 92.562546 22.918949 93.061279 28.674929 93.069832 3191.294189 102.127808 574.162415 103.054329 657.216553 105.04306 129.115417 105.050499 49.432335 105.069351 919.844116 107.04866 759.279419 109.06356 297.983765 114.127174 291.201416 115.054199 4402.591309 117.069855 8563.724609 117.079216 168.882629 119.048347 79.655357 119.059914 159.64856 119.085655 9507.990234 119.097069 191.471405 121.064667 18004.496094 121.073868 63.661163 121.581367 20.613625 122.075943 86.629143 127.054703 99.968269 128.061432 339.5466 129.070053 1300.356567 131.085693 168.292587 132.057098 1601.483032 132.832916 30.907635 133.101562 227.05661 135.079163 138.016281 141.06926 941.210693 145.066299 229.987427 147.08046 13898.080078 147.118668 23.198492 148.051224 35.183281 148.700653 12.933167 151.056625 13.757352 153.070648 550.027588 154.077118 1269.278076 159.119125 105.605301 160.111176 48.197472 163.112122 525.251465 165.069153 311.350586 167.085449 116.39312 169.101761 638.053467 178.07695 526.163879 179.085281 1846.229004 181.065659 474.969452 182.072723 2817.415039 189.129135 121.809288 192.091782 66.106468 195.078735 190.710556 197.095932 11140.308594 197.112061 37.821125 223.111206 109.003189 225.128067 520.155151 225.894592 15.732783 239.143616 564.712585 242.155182 252.579193 282.185455 414.624786 284.200745 13711.779297 284.213867 24.67868 284.222961 153.55925 289.239624 23.739733 326.247437 11861.774414 326.272461 83.602303 END IONS BEGIN IONS TITLE=CCMSLIB00016270611 PEPMASS=352.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bisegliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2 INCHI=InChI=1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3 INCHIAUX=AKFNKZFJBFQFAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270611 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270611 SCANS=6815 41.038898 62.464363 43.018005 314.765564 51.023781 47.944813 55.017662 67.110695 55.054417 342.307251 55.139549 22.679705 57.032543 109.733139 59.048779 156.514923 61.028564 236.340729 65.038658 467.019196 67.054512 2101.850342 68.049423 3431.827637 68.060638 118.803406 69.032631 83.948174 69.412453 44.81609 73.027603 154.724869 73.064606 34.718819 77.038597 1064.50708 79.054016 23546.484375 79.064125 338.478821 79.378014 22.863121 80.048683 162.351288 80.841057 36.398945 81.069885 1860.212891 81.741104 20.53631 83.049202 656.941406 87.044235 136.131882 88.03772 21.238905 88.055687 40336.980469 88.067017 299.663025 88.793518 12.377762 88.837685 29.807468 89.052818 297.850891 89.310089 29.74342 91.053955 9124.432617 91.067276 122.103989 92.061653 276.184418 93.03363 282.467468 93.069664 3220.539307 93.082893 12.653266 95.048073 257.565948 95.085327 375.360046 97.064781 142.359924 97.100273 86.193504 103.055954 30.23048 105.069847 2644.578369 107.058174 14.766745 107.085571 41509.652344 107.09716 390.953979 107.792503 24.437496 108.017479 13.66147 108.261002 13.890524 109.064621 208.289261 109.101814 942.154114 111.04422 1186.633545 111.056488 74.171829 111.079666 90.97068 111.497467 26.057301 112.506409 11.210373 115.05381 87.646706 117.069298 239.250961 119.060616 454.285614 125.096992 576.922363 135.080002 4603.688965 139.076248 698.94397 145.076904 3656.487061 145.093094 41.113659 153.090805 1012.967468 153.127411 414.295654 181.122528 2787.129639 182.131241 29.814329 210.148758 2982.023926 352.202576 1133.671631 352.21814 46.946453 END IONS BEGIN IONS TITLE=CCMSLIB00016270612 PEPMASS=379.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=mefloquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1 INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2 INCHIAUX=XEEQGYMUWCZPDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270612 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270612 SCANS=6816 39.022919 92.729637 41.038471 120.037231 42.033573 139.83461 44.049179 395.980652 53.039379 99.663139 54.033978 595.025085 55.054359 3143.931885 56.049427 1674.922241 56.061398 58.0345 57.070728 75.885025 67.041771 134.648911 67.054237 145.493286 68.049278 3129.859619 68.055878 54.010536 68.995605 80.255226 70.064987 2483.370361 72.081039 104.568016 77.038597 47.385071 78.015915 62.589607 80.049423 549.019775 82.065125 7576.311523 82.070602 57.728203 82.075226 84.646294 83.080437 64.68 84.074547 137.806839 84.08078 7801.452637 84.09137 53.690178 85.078461 48.834213 94.064819 97.111038 96.079979 167.033875 109.044907 68.70726 183.045914 43.22543 189.032608 55.997589 189.039703 146.746994 211.060425 39.521442 214.025558 106.334587 215.055649 65.248825 216.064774 72.157066 228.061493 54.040478 229.056976 46.644558 230.062759 84.339722 230.074066 45.506523 234.053162 168.688538 235.059647 63.149769 243.075272 43.966454 246.033203 269.058167 246.051804 73.294975 248.051727 56.32869 248.068695 45.338219 249.029007 278.127472 249.061874 97.395584 250.033005 64.918884 250.070541 217.355576 252.039108 56.854485 260.050964 53.773598 264.020935 226.898026 265.052704 40.59243 266.041229 152.35582 266.048279 40.647251 271.10437 423.273102 272.049347 197.22049 272.112946 86.110909 273.065033 156.620575 274.087006 50.787464 275.088257 85.28199 276.04425 93.532204 278.038055 345.498718 279.054199 188.081345 280.064453 45.202297 284.042236 42.392086 284.052094 71.364113 290.040222 89.865334 290.103485 160.088867 291.110138 1016.277893 292.019653 454.677734 293.069031 221.149323 296.048523 350.201935 298.065521 306.589783 299.083191 40.606815 301.093842 561.949158 301.106171 98.741661 302.039551 439.343353 303.038483 75.465645 304.075287 62.123974 305.049103 67.929985 311.116058 79.271461 312.079224 114.848373 313.067444 84.697098 313.075836 650.270569 314.095367 203.048691 316.05719 76.020897 318.067291 125.378738 319.057648 52.908493 319.074829 64.87323 319.107117 124.550102 321.101562 2348.82373 324.079987 172.553543 324.088928 61.935669 331.088287 76.960945 332.085999 125.077362 333.081604 2509.715088 334.103027 98.099548 339.091461 331.057129 339.114105 129.316452 341.108398 2400.123535 342.092407 170.226273 344.085876 197.363373 360.523071 53.093071 361.062927 39.504646 361.085876 62.432575 361.113617 57551.238281 361.135864 729.003418 362.101044 52.897854 362.584137 39.828674 363.102783 63.632896 363.664978 41.971313 379.124359 14837.586914 379.147949 75.533394 END IONS BEGIN IONS TITLE=CCMSLIB00016270613 PEPMASS=379.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=300353-13-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1 INCHI=InChI=1S/C18H22N2O3S2/c1-25(22,23)15-8-6-14(7-9-15)16(12-13-4-2-3-5-13)17(21)20-18-19-10-11-24-18/h6-11,13,16H,2-5,12H2,1H3,(H,19,20,21) INCHIAUX=NEQSWPCDHDQINX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270613 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270613 SCANS=6817 23.588243 33.284981 39.023277 122.946564 41.03904 202.668289 41.0424 59.113132 42.034084 68.588341 55.055 233.709442 58.995209 810.453735 59.988876 59.605076 66.047668 177.148254 67.054207 238.448395 69.069611 1368.373779 74.005829 560.845093 77.037643 247.09613 78.984261 843.549561 79.053757 312.424255 81.069763 625.979004 83.989166 60.440899 90.046013 449.474335 92.064041 97.200836 93.069885 136.278656 94.077271 49.713093 95.085518 660.817261 100.981461 93.976234 101.002869 41.111641 101.016464 54746.550781 101.028969 402.908783 101.308479 12.657892 101.315399 16.971241 101.927574 15.7717 102.01387 410.298309 102.097786 28.884323 102.386406 17.83988 102.545891 19.147627 102.999672 29.800875 103.012558 852.695557 103.05378 298.978973 103.064941 15.422854 103.077232 70.256569 104.061745 2373.141846 105.06237 43.29744 107.003662 31.977993 107.048752 10443.481445 107.061348 253.61293 115.053185 499.953949 116.06192 2106.536377 119.04998 66.49192 120.057663 77.513824 121.065666 905.21521 128.062393 377.437225 129.069687 9002.737305 129.083954 82.866539 129.785461 21.28459 130.087662 36.081318 130.504974 24.587582 130.742065 26.838238 142.077789 197.667236 143.085739 4994.499512 157.101486 418.897064 169.031784 3402.81665 170.038788 107.643394 171.117157 3000.196045 172.124695 6434.412598 172.137573 62.523647 176.691879 18.174444 183.047379 2241.177979 183.307053 19.576048 188.120605 26.627621 195.047256 291.586884 197.064743 125.697319 209.065201 143.718033 250.696503 14.095675 251.110153 5496.538086 252.589874 26.141304 379.114807 256.792847 END IONS BEGIN IONS TITLE=CCMSLIB00016270614 PEPMASS=295.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=aspartame [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270614 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270614 SCANS=6818 70.028839 756.511841 91.054482 1099.374268 93.069748 327.918243 103.054108 1153.249634 120.080933 3002.231689 129.07193 104.749107 130.063507 204.101608 175.087189 230.339035 END IONS BEGIN IONS TITLE=CCMSLIB00016270615 PEPMASS=325.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Quinine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 INCHIAUX=LOUPRKONTZGTKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270615 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270615 SCANS=6819 41.038887 911.077026 44.049915 929.145264 53.038628 2261.900146 55.054554 2648.068848 67.054558 1892.304688 77.038841 1325.673584 79.054131 9743.591797 80.048843 1501.58606 81.070061 8294.664062 82.065109 2408.536377 84.081688 292.417389 108.080429 1941.175903 110.097023 977.713867 124.075127 33.130184 124.110184 531.171021 136.112839 636.52301 143.072174 1104.574951 145.051453 833.981262 154.064667 563.238708 159.067581 1256.701904 160.075684 5144.953613 167.073044 265.722168 172.064987 268.247589 172.075684 5759.478516 174.055191 516.243469 184.07547 2760.060303 186.092133 2374.528076 210.093399 889.136047 213.103043 89.280792 214.087509 350.924103 220.078751 68.178246 250.12262 241.886734 253.13205 2780.168945 264.138458 1503.966064 266.151642 221.835373 278.153564 821.004272 279.150146 1957.040771 282.145599 357.382935 307.181061 9785.085938 325.191315 20679.066406 326.221436 163.942902 END IONS BEGIN IONS TITLE=CCMSLIB00016270616 PEPMASS=374.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Volinanserin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3 INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270616 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270616 SCANS=6820 42.035236 74.43821 44.049667 157.514725 51.023193 52.150368 55.05418 161.687622 56.049873 297.609802 67.040588 46.052162 67.053978 287.635071 77.038956 1266.978882 79.053856 103.790627 80.04985 119.337486 82.065491 704.372375 91.053726 699.652161 93.068443 113.552345 94.064713 305.624878 96.075951 64.211067 96.080612 637.121521 97.044754 166.501678 97.06575 27.354048 98.09404 85.363449 102.046013 120.329399 103.053993 10474.208984 103.065483 181.205124 105.043945 28.450794 105.068901 101.132851 107.049225 79.692215 109.044601 410.670776 115.054932 57.986282 116.063034 128.045013 121.0448 77.267487 121.064903 237.763138 123.005417 14.933504 123.043343 98.188995 123.050781 44.866558 123.060295 22355.923828 123.070396 109.215042 123.076134 80.024986 123.082565 63.892551 123.924667 27.291538 124.051476 133.138779 129.069733 155.693939 131.049683 240.396667 131.085297 102.308449 132.081635 89.34938 133.063583 49.237522 135.043198 277.783752 135.081253 49.282017 136.051971 2926.00415 136.064728 45.141769 137.059372 111.765602 138.071411 70.163216 143.048325 129.314743 144.05867 204.652969 148.054703 46.567806 149.059052 156.077866 149.075623 73.482735 150.07338 305.03894 151.075974 1242.412476 152.087112 4308.508301 157.064713 118.162476 159.080215 384.720337 161.05806 200.032364 162.07135 69.980858 164.082336 44.221359 164.088913 140.578445 166.104294 438.755676 173.094711 178.408035 174.068329 39.263142 175.112427 26.724655 176.078491 42.471794 176.086212 58.989803 177.092514 119.918343 178.102448 966.909546 186.106873 106.862579 188.080872 90.37339 189.090149 81.855316 189.096039 121.185036 202.102264 135.333557 204.118118 6930.534668 205.089447 18.355234 215.112976 59.940163 217.120682 115.01062 218.134186 335.924835 232.134247 1413.008057 234.145111 34.997772 246.149841 89.829132 250.143326 67.555092 324.175995 279.869354 340.170441 119.486557 341.178314 691.427185 341.200714 35.820164 342.190735 42.716114 356.186859 32.653427 356.201935 18514.390625 356.226624 19.868185 356.376312 20.911407 374.212646 526.806641 END IONS BEGIN IONS TITLE=CCMSLIB00016270617 PEPMASS=518.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piperacillin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O INCHI=InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34) INCHIAUX=IVBHGBMCVLDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270617 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270617 SCANS=6821 70.029068 281.337585 87.025734 76.556038 91.054337 82.885147 114.037315 1359.402222 115.049995 1964.022217 115.087265 61.49633 118.066055 130.46199 132.043915 558.660706 143.081253 13908.061523 143.089874 309.933868 143.096451 29.221947 144.103607 47.882057 144.538223 21.191959 160.042358 1618.14624 161.523834 11.860144 174.055771 120.613266 192.04863 98.920044 277.098389 49.829018 END IONS BEGIN IONS TITLE=CCMSLIB00016270618 PEPMASS=540.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piperacillin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O INCHI=InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34) INCHIAUX=IVBHGBMCVLDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270618 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270618 SCANS=6822 143.080383 348.612427 165.062119 647.102966 182.024094 1436.708252 239.042648 1124.57312 370.086426 97.328529 398.078613 1050.622437 END IONS BEGIN IONS TITLE=CCMSLIB00016270619 PEPMASS=405.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-07104091 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCc1nn(C)c(C(=O)Nc2n[nH]c(C3CCC(OC(=O)NC(C)C)C3)c2)c1 INCHI=InChI=1S/C19H28N6O4/c1-11(2)20-19(27)29-14-6-5-12(7-14)15-9-17(23-22-15)21-18(26)16-8-13(10-28-4)24-25(16)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,20,27)(H2,21,22,23,26) INCHIAUX=MTNBRBDFNSGQKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270619 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270619 SCANS=6823 39.022633 85.28392 41.038719 48.560387 45.03355 352.08548 53.038509 127.766571 54.033451 170.652695 55.041801 343.918274 55.046959 25.454121 56.049828 650.033813 62.02375 1267.087402 65.03849 298.297913 66.033241 159.669815 67.05426 1994.048218 68.049202 433.525909 77.039009 544.584167 79.053291 129.462921 80.048309 108.365944 81.044418 115.922806 83.060158 464.619629 89.038452 53.876858 91.054291 308.294769 92.049171 101.252205 93.043961 140.430588 93.069389 33.890942 94.038704 46.586212 94.052177 330.932159 94.06308 65.898354 95.049271 21.705622 95.060181 7596.134766 95.067863 172.198181 95.072067 103.514053 96.043076 61.644684 96.055725 140.517319 97.076141 8316.198242 97.088547 62.039364 98.073616 56.750328 103.053215 128.664993 103.058693 133.081039 104.049072 233.950165 104.070923 424.856445 105.045555 50.271088 106.064911 166.029816 108.031631 56.171326 108.055275 165.046432 109.039436 901.524353 109.048828 36.858128 110.034302 145.033936 110.070435 72.303932 115.055344 26.666368 117.068848 57.474125 118.065079 89.684021 120.053818 146.070969 122.034775 1049.094971 122.047096 90.454575 122.068741 52.656815 123.055031 5882.273438 123.068184 60.107941 128.048706 77.308281 129.043381 61.230743 131.060135 423.693909 132.055023 59.457169 132.069321 103.464096 135.092178 264.503082 139.050781 121.229301 144.052765 54.611317 144.079163 49.326263 145.075104 116.014946 146.071167 358.283356 147.055252 122.742653 147.09079 254.258255 149.069611 160.430618 153.065903 1211.739746 156.055191 264.121216 160.051056 65.204788 160.086609 140.725143 161.058517 47.873859 161.070465 58.417267 161.108353 39.214996 162.066666 100.753342 162.102341 227.060303 169.065689 62.757473 174.053238 79.073875 174.066666 1834.461304 176.081787 1380.768921 184.084961 95.141747 187.083664 63.653175 188.066849 59.930367 188.082367 427.12265 196.098236 64.824959 202.07402 127.342346 204.08934 1031.232178 215.130295 92.276855 225.106506 77.064056 227.101822 37.291847 227.130936 112.525192 229.1017 37.47559 229.108795 170.345352 240.127441 69.021111 242.13765 128.988876 243.126663 139.734833 252.125 5040.803223 252.135178 146.354935 252.146866 40.169674 252.902512 16.089121 253.108215 60.175365 253.148376 10.412526 270.11972 55.415874 270.134918 14263.725586 270.152496 47.891026 271.559601 23.034492 272.752045 21.750082 284.150238 2242.979004 285.158203 84.13163 288.146027 831.582642 289.1539 42.615456 302.161102 877.451538 320.171997 383.946625 END IONS BEGIN IONS TITLE=CCMSLIB00016270621 PEPMASS=533.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oprozomib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1 INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33) INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270621 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270621 SCANS=6825 42.034401 233.774094 44.049538 752.965271 67.041618 131.533066 69.03302 335.319611 70.065186 431.148743 72.043785 110.693268 74.060051 10191.625 74.067833 89.744087 81.057732 68.602844 82.063988 160.005157 85.028381 472.669128 88.04039 117.032829 91.05423 5237.579102 92.211342 10.843287 96.043251 267.850342 98.005852 3931.696533 98.019089 57.885174 98.06031 185.453384 99.014099 127.278648 100.039474 83.976631 103.052902 179.595657 105.032753 83.540703 105.069504 504.522034 110.004578 47.078876 110.060669 248.579514 112.020103 136.505753 115.053642 127.325249 117.067635 81.031517 119.067383 70.063683 120.065498 339.544769 120.080849 2641.25415 120.096024 61.764832 126.000221 17885.652344 126.013939 345.884674 126.054283 106.58606 127.996674 246.795135 128.061523 552.722107 129.069931 201.328979 130.064407 163.868027 131.085236 387.996857 139.032043 122.144043 141.070618 60.659931 143.085068 956.526367 144.080383 552.483093 145.061371 83.244026 153.994843 79.083511 158.026703 1130.506592 158.097534 254.695709 159.078979 315.575195 160.111404 4378.512695 161.09639 61.843838 161.106354 95.861023 167.026947 3066.464355 170.095932 274.761505 171.080429 221.649078 176.106903 373.45752 181.040039 71.767761 184.111435 53.400341 186.089355 117.880539 188.106628 4006.817871 189.091324 695.50946 189.103409 191.394897 194.036697 55.65049 195.022034 1923.153687 197.018661 63.696888 199.053055 5856.211426 200.049454 124.035095 202.122086 31.215937 206.117172 2173.552979 212.100555 63.903694 221.129333 479.173035 226.06395 142.92395 227.0495 450.232666 228.100586 47.675018 257.128601 399.825531 264.043365 444.273102 268.074158 194.659439 275.13916 253.99231 275.142639 186.861099 278.056335 18.71365 289.154663 52.834904 296.069763 225.816544 307.165405 204.703629 314.076874 81.177643 451.148712 15.904293 483.17099 81.702187 484.173553 79.886971 END IONS BEGIN IONS TITLE=CCMSLIB00016270622 PEPMASS=555.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oprozomib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1 INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33) INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270622 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270622 SCANS=6826 91.054955 51.501236 142.047928 34.252277 210.089386 243.615311 226.081528 31.285912 228.095978 19.668249 249.034088 73.554558 254.115356 79.902908 266.061127 34.139927 290.057953 126.923225 292.071564 94.543259 303.049805 21.855438 306.087494 214.648163 318.051575 201.39064 322.083801 536.405884 322.091614 164.427277 329.145782 71.40126 335.072296 103.002304 335.080841 186.632904 336.062317 60.247581 350.078369 280.989227 350.10141 33.071545 367.105835 513.48761 368.086395 40.31356 368.095886 44.023281 370.085175 17.209255 433.114838 40.150631 475.132812 33.884342 493.153351 63.18425 505.151794 143.454514 523.15863 223.809372 523.16687 215.97142 525.181335 114.151627 537.177185 40.20261 537.182617 156.84787 555.164551 31.892683 555.186707 1756.21814 555.227417 18.794279 556.195679 199.784302 END IONS BEGIN IONS TITLE=CCMSLIB00016270624 PEPMASS=275.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nandrolone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3 INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270624 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270624 SCANS=6828 53.038818 154.917221 67.055481 63.778717 79.05439 277.802612 81.070206 228.037857 83.049194 345.741943 91.054237 376.292542 93.069893 63.525349 105.070366 223.204224 107.0476 53.223507 107.086601 93.231697 109.063652 323.677124 135.11731 49.622166 145.101242 74.604881 257.193024 95.877533 276.206146 37.325089 END IONS BEGIN IONS TITLE=CCMSLIB00016270625 PEPMASS=429.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tasquinimod [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270625 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270625 SCANS=6829 254.041977 1443.443115 254.052567 40.796955 255.051361 10.707449 END IONS BEGIN IONS TITLE=CCMSLIB00016270626 PEPMASS=286.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=piperine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=CC=Cc1cc2c(cc1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2 INCHIAUX=MXXWOMGUGJBKIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270626 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270626 SCANS=6830 39.023148 205.795044 41.038746 415.124542 51.023468 108.799133 55.017414 130.652786 55.053898 89.305481 56.049526 44.976971 63.024044 51.826252 65.038315 121.156464 67.053764 80.960976 69.069733 1138.986084 69.074951 41.972008 70.027779 37.758923 77.038834 892.730286 77.045929 46.543114 79.054459 471.852448 80.049355 170.367371 84.080986 334.168762 86.096886 253.173645 89.03833 193.837143 89.042641 42.768452 91.054245 129.262268 94.067795 44.381542 95.047905 43.033871 95.074265 30.047344 101.038231 61.07972 103.054283 459.200317 103.060089 70.136101 104.049652 27.576267 105.03347 397.161621 105.044777 27.118359 105.049309 19.644218 107.049538 54.568554 109.051529 73.065529 112.07605 404.282776 115.054047 13382.010742 115.062096 85.07476 115.06778 28.820675 115.465553 10.366128 116.070061 11.497584 117.034111 62.942184 117.069695 298.175262 122.096077 146.837601 127.053307 251.419083 129.045166 13.929532 129.065308 38.575111 129.06897 28.055088 131.049225 128.682648 134.095047 65.997887 135.044052 4644.812012 135.055679 63.600925 143.041977 16.779024 143.049194 3258.971924 143.0578 44.718941 143.062668 59.67205 144.06546 31.060127 145.064423 24.567759 146.066849 52.672344 150.090469 136.929337 151.098816 354.85553 155.060013 32.396278 155.064407 52.489502 157.100266 31.200233 159.044388 735.337646 159.05632 35.778248 171.043945 2014.704102 171.057251 23.744888 172.039841 33.858147 172.053528 57.467476 173.058807 680.394226 185.094849 51.598606 201.05481 7586.594727 201.066162 59.807022 201.076431 27.678823 201.085693 41.784061 202.071686 38.720509 203.070938 11.216905 203.819244 13.548664 218.116165 22.377699 258.147369 20.716789 286.144287 389.540863 286.15094 23.723259 287.140991 20.585619 END IONS BEGIN IONS TITLE=CCMSLIB00016270627 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Esculin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270627 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270627 SCANS=6831 33.246319 15.326735 57.033649 244.505005 61.029259 194.09111 69.033379 626.568298 77.037903 500.467438 81.034187 263.366333 85.028351 496.590149 89.038681 278.841644 105.033401 580.869446 109.027771 131.875275 117.034409 304.477234 123.043686 5103.398438 133.028687 4208.227051 135.043762 262.617828 151.039078 701.021057 161.025543 46.918793 179.033844 12324.176758 179.420029 27.578226 180.011673 28.225735 180.075043 24.25149 632.115906 10.467326 END IONS BEGIN IONS TITLE=CCMSLIB00016270628 PEPMASS=422.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=URMC-099 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc6c(cc5)[nH]cc6)c4c3)cc2)CC1 INCHI=InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30) INCHIAUX=QKKIWEILHCXECO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270628 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270628 SCANS=6832 57.381546 39.096931 129.057556 56.875862 151.054077 99.891281 321.933777 38.346252 322.133667 11190.793945 322.149414 34.255058 323.165161 39.711037 323.674866 20.385038 END IONS BEGIN IONS TITLE=CCMSLIB00016270629 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ripisartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1 INCHI=InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30) INCHIAUX=OLJAPHMBAMBVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270629 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270629 SCANS=6833 79.054665 139.210922 94.06485 320.046112 98.034592 149.36557 107.069054 126.60144 108.080841 538.931763 119.059601 80.412125 121.076561 105.296501 148.084412 118.141556 149.055115 55.38213 149.106827 287.18335 162.064514 39.02787 164.082199 190.635864 177.077209 195.544922 195.090973 502.118591 203.091171 72.63298 205.108826 2690.218018 206.096237 76.267204 207.092682 225.836609 326.14093 87.030937 339.160156 73.110558 342.173767 142.680801 344.197937 36.500385 356.187927 133.975952 369.138794 41.586185 370.150085 139.109009 382.167267 89.593155 399.1922 1063.918335 399.212372 57.305412 400.188385 62.743092 END IONS BEGIN IONS TITLE=CCMSLIB00016270630 PEPMASS=449.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ripisartan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1 INCHI=InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30) INCHIAUX=OLJAPHMBAMBVKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270630 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270630 SCANS=6834 392.161041 203.838043 619.668091 10.657713 1031.536621 17.23484 1256.815552 10.342287 END IONS BEGIN IONS TITLE=CCMSLIB00016270631 PEPMASS=530.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SOFOSBUVIR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30) INCHIAUX=TTZHDVOVKQGIBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270631 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270631 SCANS=6835 39.022636 39.55513 43.01712 74.049026 44.050785 82.458252 55.017761 1006.621765 55.054672 416.94455 57.033504 114.684334 63.024326 119.720383 65.038208 120.351387 70.028076 253.291763 76.595619 69.921783 80.048828 74.54129 82.028473 254.414902 83.013641 29.491329 83.049286 699.53418 85.045265 484.881958 87.02417 286.710968 93.034492 26.984522 94.027458 119.968185 95.048698 68.813637 96.008469 565.250732 96.031235 31.870176 96.04409 1262.626587 100.055107 72.651733 103.056091 233.729797 106.005684 182.183945 106.064445 165.846786 110.060349 144.244583 111.043976 1162.957275 112.024628 145.502762 113.034462 4558.190918 113.045776 180.535004 121.06324 178.47818 124.015762 103.352409 124.039223 396.01062 125.035545 161.531219 126.068863 156.633804 128.050919 303.797791 128.062607 88.045998 131.050156 463.700684 134.059509 307.171692 137.035202 192.107452 139.052032 200.995041 153.070633 90.607231 154.065994 120.132095 157.040115 102.028305 162.054245 214.908691 165.008942 122.468987 165.029648 34.655277 167.044937 8330.208008 167.061813 117.80526 171.057434 41.738499 174.874283 31.09079 175.015366 206.944717 182.034424 76.70105 182.0616 163.831802 197.071838 170.826752 200.046936 4373.940918 200.074722 39.939411 201.435944 23.951477 205.05864 45.229408 223.065002 87.522659 223.07338 134.052612 243.077942 21544.404297 243.097519 97.492516 243.219208 15.736762 244.151657 20.021767 244.236603 14.128589 244.383148 14.598845 245.869141 19.991596 246.052353 288.589874 259.053284 124.28054 330.091339 1146.654785 331.056549 65.625755 376.095398 1558.047119 399.076508 326.531494 419.150848 55.828922 END IONS BEGIN IONS TITLE=CCMSLIB00016270632 PEPMASS=552.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SOFOSBUVIR [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30) INCHIAUX=TTZHDVOVKQGIBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270632 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270632 SCANS=6836 38.131432 19.300388 66.031036 47.32375 102.955322 63.042847 111.0448 88.902977 112.037788 51.308987 113.061462 49.48106 135.017319 48.230667 145.998703 90.371788 154.079239 50.268547 154.085938 154.926437 164.006821 23.309999 188.04277 298.06369 196.99823 272.697632 197.007477 61.778587 200.047256 47.615482 222.028656 52.35342 227.042023 122.858505 239.045563 48.11636 245.052124 449.719574 263.064575 42.176136 265.048645 26.089294 265.059235 571.937256 266.054504 61.674847 268.033447 161.550156 307.034851 63.347908 310.079926 565.296326 310.089691 100.219421 325.019348 461.254333 345.024567 120.2509 368.062103 658.436768 378.070862 399.013519 396.06131 53.283062 398.074432 48.412498 418.075623 51.30632 418.085541 53.249275 419.061676 523.343811 420.05957 62.082317 420.120544 206.430832 439.068817 103.155182 444.098663 42.99263 467.09082 39.327049 467.101562 38.150398 490.09848 2197.312988 490.121033 46.36174 490.144958 18.111933 509.148254 83.42749 510.104828 929.246765 532.14624 1561.325928 552.149353 907.22876 553.155945 179.336334 END IONS BEGIN IONS TITLE=CCMSLIB00016270633 PEPMASS=407.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tasquinimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1 INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3 INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270633 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270633 SCANS=6837 93.058052 213.614441 94.04126 149.380615 120.044365 340.550476 121.052185 1102.63269 136.075211 408.349365 149.046936 1844.947876 161.046402 94.255859 217.037231 4239.757324 217.05069 78.745369 231.96463 28.775509 232.060501 24282.130859 232.081467 19.645836 233.051193 13.981236 233.081696 87.854782 235.051086 36.665977 250.072098 82.907753 END IONS BEGIN IONS TITLE=CCMSLIB00016270634 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bergenin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3 INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270634 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270634 SCANS=6838 77.03846 407.388672 85.026138 114.391891 91.055122 84.914948 95.050079 116.476944 119.048347 422.207428 131.04863 183.436401 133.028839 483.848938 147.042435 174.499191 150.030563 175.266281 162.031677 65.744843 165.054794 83.596985 176.046066 155.345779 181.049835 970.672546 191.034042 444.479279 193.049866 607.353699 198.052429 115.175667 206.022507 122.80603 210.050217 32.722588 220.032104 80.72654 220.069382 69.260727 221.043915 603.108032 263.05484 272.957855 END IONS BEGIN IONS TITLE=CCMSLIB00016270635 PEPMASS=342.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Efaproxiral [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270635 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270635 SCANS=6839 39.02282 119.795731 41.039051 134.96669 43.018303 112.1166 45.034233 259.896271 51.02282 92.760834 53.040379 47.668011 59.049343 1767.026489 59.056381 23.884531 67.055244 55.392284 69.033569 199.921829 77.038452 973.304138 79.034111 13.569207 79.054527 564.201782 81.070038 154.954208 87.04451 671.000488 89.039383 77.056839 90.045914 174.258926 90.581886 16.061213 93.069916 121.912971 94.065842 46.386436 95.05069 46.550972 95.085587 136.059235 95.355301 39.312382 103.055305 68.174721 104.062096 30.45628 105.07003 2152.019043 105.080673 78.374588 106.040169 64.957451 106.065102 1157.08667 106.078484 13.975023 107.000526 13.125046 107.017799 28.442902 107.026344 17.949203 107.036255 26.934004 107.049141 19950.761719 107.060646 177.512329 107.073006 16933.701172 107.085236 132.311157 107.097862 13.046745 107.196541 33.122589 107.684265 20.693542 107.786522 10.067735 107.798958 20.789326 107.856239 18.321838 108.069519 69.419044 109.065254 94.523262 118.041771 21.282219 118.065865 34.534805 119.048004 119.224556 119.086098 79.83931 120.05587 46.883461 120.081406 306.410522 121.088768 1467.572632 121.097649 23.326847 121.10321 35.195675 121.9338 19.868246 121.983536 25.152609 122.066795 49.401089 122.079483 44.172974 122.087463 65.040062 122.096581 32393.677734 122.104225 51.059334 122.109642 182.307938 122.11702 48.537251 122.191628 17.214684 122.708527 10.996832 122.809456 13.021746 122.865982 24.056402 122.945251 10.764028 123.080452 402.784882 123.116829 42.896854 123.152573 12.023265 123.41674 10.917946 123.563728 11.493366 124.003708 16.07011 132.080673 38.988983 133.076477 95.740807 133.085358 31.999062 134.033798 70.970848 134.095444 64.961456 147.067139 72.727486 147.080551 909.560242 147.08432 29.948631 148.076309 64.150345 149.09726 96.460182 160.075439 42.377895 175.07486 45.694969 190.123627 27.378639 194.096161 25.258308 195.105316 37.629795 210.127045 31.891987 238.121918 339.232758 238.129669 50.948227 254.150787 32.24313 255.124649 294.590302 256.133362 10816.672852 256.148956 91.945908 256.157776 31.818989 296.164917 1173.659424 296.181396 28.922926 297.173004 87.550629 324.160278 19.837536 342.171295 105.136482 END IONS BEGIN IONS TITLE=CCMSLIB00016270636 PEPMASS=364.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Efaproxiral [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1 INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24) INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270636 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270636 SCANS=6840 81.031097 196.085373 129.030685 42.466385 277.107361 30.339752 278.115143 819.101135 364.15509 20.793379 365.158356 20.028677 END IONS BEGIN IONS TITLE=CCMSLIB00016270637 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(-)-Epicatechin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cc(O)c2CC(O)C(c3cc(O)c(O)cc3)Oc2c1 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 INCHIAUX=PFTAWBLQPZVEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270637 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270637 SCANS=6841 77.038162 258.016357 83.048561 177.252029 111.045166 110.218056 119.047569 532.853149 123.044662 1201.25061 139.037354 1318.027832 147.043793 578.206177 163.039978 115.712776 165.05043 86.290741 189.056488 90.352867 END IONS BEGIN IONS TITLE=CCMSLIB00016270638 PEPMASS=358.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DX-52-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C INCHI=InChI=1S/C19H23N3O4/c1-21-12-7-11(19(24)25)18(21)13-6-10-4-3-5-16(26-2)17(10)15(9-23)22(13)14(12)8-20/h3-5,11-15,18,23H,6-7,9H2,1-2H3,(H,24,25) INCHIAUX=YGWHMSNGVVTUIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270638 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270638 SCANS=6844 42.034134 188.794495 56.049213 109.886414 58.065365 90.97789 68.055763 66.929588 70.06601 247.800751 80.049675 80.647141 81.032875 105.885963 81.044968 1078.89917 81.049194 64.159927 81.059258 62.026852 82.065002 158.05632 83.060204 272.80426 84.043922 61.273552 91.055176 210.898056 92.04834 55.896 94.064529 1346.900024 95.060059 713.221436 96.068497 3421.079102 96.079491 338.398071 98.058434 79.72039 103.05397 75.188919 105.070488 227.242371 106.040962 77.568222 109.075539 301.120911 115.054359 142.033356 119.081635 29.897993 120.059807 31.54364 122.06028 262.722534 129.070755 144.301117 132.057083 61.041317 135.08107 118.4002 137.263596 18.525934 138.054657 186.868805 140.07103 3464.930176 140.080093 92.028931 144.058655 84.102219 145.052094 166.809097 145.064743 254.084412 145.091049 62.003323 147.080582 269.23819 154.067062 73.439194 156.082245 28.158289 157.085434 38.881214 157.090958 48.674217 158.072968 143.389847 158.096497 44.898167 159.068069 182.314377 159.078445 254.857071 161.060211 89.480278 161.098251 48.085915 163.072693 155.947815 168.080368 150.772812 170.096512 59.619713 171.079361 231.269501 172.100327 29.557995 173.083755 535.678711 173.097778 92.930008 175.075409 246.724289 176.106567 99.425598 183.066986 632.441956 185.081802 160.544067 186.091812 274.181519 186.116714 54.920208 188.105698 886.320557 192.10051 168.221451 197.083664 920.840454 197.108612 116.005241 198.07843 118.786766 198.091003 3699.675781 198.114044 58.757839 199.087189 24.268831 200.106827 405.649719 201.110413 102.68605 202.080795 58.963223 202.087021 48.981075 206.117157 77.076042 211.087585 72.551147 212.094757 72.928368 212.105606 123.265511 213.101547 1390.636108 213.112518 73.78466 214.10997 140.299316 215.118347 960.651245 216.100937 503.890961 216.128708 39.776783 225.101501 156.946747 226.109512 92.943588 226.125412 55.142666 227.119751 205.488663 228.102188 1498.341431 228.124786 608.652649 229.124115 100.017006 229.132629 1151.693237 241.133774 594.986328 243.115524 53.18338 244.124115 270.509644 258.136322 118.536064 259.144165 27833.357422 259.157104 24.469257 259.162964 142.547546 261.004852 30.817844 266.1315 88.088142 281.12619 36.561817 284.139801 182.044556 287.173218 35.116619 294.12561 144.674118 297.159363 47.749352 313.158112 92.248657 331.149536 92.919815 331.165527 9270.851562 331.185242 39.524586 331.194244 90.826118 340.164856 190.991547 340.175903 94.099129 END IONS BEGIN IONS TITLE=CCMSLIB00016270639 PEPMASS=355.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=roscovitine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24) INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270639 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270639 SCANS=6845 41.037842 55.030464 41.045338 59.424046 55.054726 345.730438 56.049938 142.541245 58.064812 93.94165 63.022305 58.441338 65.038704 1576.118774 65.047905 22.618616 72.07933 45.274414 90.988029 17.457277 91.02356 64.649223 91.032196 57.736504 91.038544 42.695587 91.054314 57112.484375 91.065887 889.644226 91.331383 68.422966 91.337784 41.398792 91.520882 20.654001 91.647308 34.086269 91.67588 30.692038 91.734337 21.608494 91.763489 11.703837 91.836861 41.260799 91.848869 26.915323 92.139641 28.913282 94.040558 55.837662 106.065193 809.082703 108.032951 48.080448 108.04277 359.711243 119.036392 60.792606 121.050835 135.580078 122.033714 84.529327 123.053932 65.619026 134.045578 630.880066 135.029678 123.295921 145.10379 47.242435 146.047424 51.769997 147.065811 146.391769 150.065079 4143.457031 150.073746 92.583923 151.062149 47.009754 151.072052 374.107849 162.078384 185.757782 163.073105 861.356445 163.085663 54.24017 174.07695 371.880188 176.092834 159.462234 177.089325 253.33107 177.099487 305.130127 186.077362 44.415157 189.089508 314.613739 191.10466 2715.335205 192.111725 2859.813965 192.972351 36.156094 193.083893 91.383698 199.096771 164.483932 203.103607 179.735428 204.108597 93.816208 205.12001 1062.375732 206.105774 117.723648 212.094772 39.166077 217.119156 626.145813 218.126205 26.465521 219.137238 121.197136 221.11351 63.706379 222.119675 66.849594 224.092667 187.063477 225.089355 28.202017 226.10762 57.296837 231.135422 691.811096 233.140381 14.063141 233.150879 11176.407227 233.161987 74.35524 233.168732 88.874344 234.146729 41.465088 234.179565 32.384014 234.67952 16.043476 235.12645 30.004452 235.13002 234.865372 239.105881 85.166824 240.112274 183.15274 241.119888 5172.560059 241.131805 88.810173 241.146149 28.197142 242.115143 10.711069 245.147141 89.848213 245.154266 82.481186 246.158417 224.682983 247.164795 303.405151 248.151276 114.849602 253.120743 86.265572 264.170959 283.459198 265.169312 79.123154 266.145142 158.51532 267.144714 36.367645 277.179504 53.330357 278.140778 32.541515 281.152496 19.357384 282.159668 357.854187 283.152588 112.105568 283.166901 9945.805664 283.183441 37.93079 295.165863 992.693481 296.150116 106.355515 313.178375 2803.808838 313.211731 19.545107 314.17276 20.919397 314.194427 49.65036 337.213013 2097.731201 338.190277 38.943748 338.199829 74.453201 338.229431 70.016449 355.224548 12084.738281 356.750122 11.399763 END IONS BEGIN IONS TITLE=CCMSLIB00016270640 PEPMASS=440.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pivmecillinam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C INCHI=InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3 INCHIAUX=NPGNOVNWUSPMDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270640 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270640 SCANS=6846 41.039124 216.656433 43.054108 103.761414 44.049809 294.082001 45.045006 415.470917 55.054573 2345.973145 56.049053 413.348877 57.044765 2254.859863 57.050568 118.545212 57.07003 2217.935303 58.064983 651.998047 67.053825 243.838715 68.050316 284.056915 69.044296 2035.560913 69.070114 59.764549 70.066048 209.646545 71.060318 298.679993 75.026596 429.075775 77.03804 108.10141 79.028763 56.029823 79.054413 229.961182 80.049385 555.432922 81.044327 518.705933 81.070602 541.379944 81.078987 48.036846 82.060585 83.499023 82.065674 344.973877 83.060265 588.024597 83.085495 1596.245605 84.080963 1330.720459 85.039787 796.482056 85.076019 985.07196 86.005829 84.894356 87.026726 126.330269 91.053596 105.410027 93.070633 107.440315 94.065376 497.801605 95.060135 193.790802 95.084991 899.849487 96.055977 280.921204 96.08078 689.152771 97.038483 69.210915 97.075928 96.350113 98.095985 1501.84436 100.111931 1441.410156 105.069527 166.184326 106.052826 77.807404 107.063042 44.640659 108.081085 65.255783 110.069901 156.97438 110.09626 1789.523682 111.091263 664.97229 112.112206 897.16626 122.073204 133.494385 122.096199 1521.871826 126.038811 79.580467 127.122986 1064.045898 127.133293 51.730164 128.052719 472.251617 134.096237 138.209488 136.087463 87.345329 137.106476 532.467651 139.123215 9221.669922 139.136307 194.738373 144.04863 125.944588 149.105438 85.199532 152.143433 38.749786 154.032486 55.643551 156.121201 84.557861 161.105484 137.034271 166.133804 124.988533 167.072617 29.173029 167.101242 93.274338 167.117996 35919.808594 167.126801 147.01355 167.133224 140.48349 167.141724 24.226923 167.208313 52.987961 167.778687 36.525898 169.117935 50.992535 172.04306 64.485558 178.133942 3521.076172 178.147934 31.177483 199.052139 81.416153 206.129288 1853.019775 211.179489 51.033161 224.138901 68.675285 252.154175 714.881226 255.115723 457.402161 280.14917 796.865417 298.153687 181.525848 308.143463 110.689812 308.187073 41.000572 308.201965 89.81192 309.197021 78.47641 326.155243 163.261551 338.207642 1420.96521 382.216522 1339.231445 410.211273 1856.553833 410.22998 33.942863 412.229431 925.363342 440.207642 323.14212 440.22229 3087.868408 441.23822 222.217651 END IONS BEGIN IONS TITLE=CCMSLIB00016270641 PEPMASS=286.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Araprofen [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21) INCHIAUX=YYPDYJQOBSZWHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270641 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270641 SCANS=6847 77.039055 156.69281 167.072708 478.603577 179.073685 662.402771 193.089325 152.468979 195.067886 2270.122803 204.0811 183.348541 207.068298 107.325729 208.078156 287.469513 221.086777 87.421234 222.091644 7518.768066 223.122131 50.740566 253.071472 372.679993 268.096863 2931.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016270642 PEPMASS=533.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1257628-77-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36) INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270642 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270642 SCANS=6848 58.065094 57.133503 101.107132 492.225739 260.081268 1318.88562 260.09552 20.600565 433.108459 22.61187 433.128967 158.657089 END IONS BEGIN IONS TITLE=CCMSLIB00016270643 PEPMASS=517.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ispinesib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1 INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3 INCHIAUX=QJZRFPJCWMNVAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270643 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270643 SCANS=6849 57.070061 93.668678 58.065365 106.991806 65.038399 314.157379 86.095825 1522.030273 91.054123 26856.996094 91.068604 216.304596 109.064171 177.883392 119.049057 23434.234375 119.061646 1052.330933 175.123093 192.067505 176.106674 10194.280273 235.062973 122.263847 247.180527 4042.188477 266.154327 640.265625 325.10907 791.290161 327.101379 94.159515 337.225616 174.390594 368.114929 99.975426 368.138336 77.079758 410.164276 303.457458 412.1633 192.408936 500.208191 274.092743 500.22702 150.830338 END IONS BEGIN IONS TITLE=CCMSLIB00016270644 PEPMASS=358.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=rosiglitazone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1 INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23) INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270644 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270644 SCANS=6850 39.023903 143.158371 41.039623 321.625153 42.033745 212.336227 44.477581 47.910213 51.023201 425.083954 53.038464 414.504456 56.050125 626.19812 58.065308 1109.79541 65.039749 182.016632 67.041367 286.732513 67.053833 320.224487 73.375618 14.119941 77.038544 262.962189 78.033791 6175.032715 78.044426 100.80896 79.05426 253.202164 80.049736 7096.218262 80.057175 187.493469 90.048531 92.885658 90.503227 38.027107 91.053963 1101.401245 92.049255 987.40332 93.043152 85.545052 93.057297 2924.464111 93.998543 32.420193 94.052567 2815.493164 94.065147 11243.03418 94.080086 33.174747 94.145737 31.968882 95.060524 2543.454834 96.043335 240.66629 104.048691 224.479202 105.070053 477.563629 106.065308 3546.609619 106.082726 80.066193 106.913261 26.739477 107.022293 56.916615 107.048744 214.235992 107.06044 9298.255859 107.085815 40.488899 107.294563 37.181305 108.056664 118.187088 108.080315 547.078125 108.740997 14.532644 109.07605 2187.454102 109.158836 22.944199 116.049995 132.631699 116.060768 43.520893 117.056107 81.252937 117.068855 191.84079 118.065239 431.936066 119.060471 11617.834961 119.07415 127.138168 120.055283 67.60614 121.066139 63.440685 121.075844 10392.925781 121.085762 178.462601 122.070778 88.423935 132.169342 21.931696 133.064926 1979.775757 133.075012 600.476685 135.026474 258.709656 135.060669 69.385437 135.079453 193.541122 135.091461 77365.117188 135.10556 527.152832 135.113754 19.021233 135.42923 32.030998 135.629608 19.512125 135.764374 33.115276 135.777664 24.076168 135.97905 17.782907 135.994293 32.826553 136.015289 35.356121 136.149887 11.57996 136.176529 14.532269 136.288574 36.861221 136.296219 12.197755 136.407028 38.542778 136.485916 25.211557 136.55748 13.696233 136.762207 28.641579 137.09317 100.910378 137.718063 17.030872 147.082764 66.883507 151.022552 65.025459 151.056976 147.065323 242.136322 86.945969 242.144211 238.443924 287.122528 162.608902 358.049622 109.896347 358.059967 36.846519 358.121735 18797.720703 358.141663 262.811371 359.666595 11.040354 360.431641 11.596033 361.10437 49.047443 END IONS BEGIN IONS TITLE=CCMSLIB00016270645 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ritodrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3 INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270645 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270645 SCANS=6851 50.015526 104.43795 51.023308 726.865356 55.018772 724.708679 56.049717 440.703979 57.033878 213.1931 65.039009 274.285583 77.038628 19144.783203 77.046211 86.959747 77.09745 11.80115 77.296165 27.1931 78.045639 298.243195 79.054443 1588.595581 81.03318 99.781021 81.068947 199.328705 91.024673 86.126976 91.05439 12039.891602 93.031555 93.331573 93.070198 9965.683594 93.079247 193.170303 94.041435 305.827026 95.049355 1062.323608 102.04702 354.533295 103.039825 156.927658 103.054184 18488.375 103.06369 196.95488 103.071831 34.628174 105.045059 527.772888 105.069763 6773.552734 105.288216 34.977001 107.04921 1294.371338 109.065308 1015.217529 115.053055 245.467178 121.033485 61.855774 121.064888 31531.933594 121.073746 200.367767 122.081467 67.974121 122.156441 18.991375 122.180748 22.801149 122.423218 44.778149 133.056015 116.189476 133.064835 3195.320312 135.067184 244.854507 150.091354 9124.269531 151.076996 186.216095 214.798538 10.599425 270.149475 1030.512451 445.667419 11.19885 END IONS BEGIN IONS TITLE=CCMSLIB00016270646 PEPMASS=270.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ritodrine [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1 INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3 INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270646 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270646 SCANS=6852 249.829514 10.508183 395.906372 10.508183 967.491028 10.491817 END IONS BEGIN IONS TITLE=CCMSLIB00016270647 PEPMASS=528.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=daunorubicin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3 INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270647 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270647 SCANS=6853 39.023724 79.60865 43.018082 186.496399 44.050232 589.050232 44.05761 47.380226 45.034405 211.745026 47.57803 13.970826 58.065544 785.327393 60.044712 685.996704 61.028965 62.829533 67.054756 151.663452 68.050743 51.770317 69.033714 325.005463 71.04953 1441.165527 72.044403 2020.307495 83.049171 93.158195 84.081032 56.168522 85.065445 40.44257 86.060219 7689.462402 86.937401 10.253412 95.049469 347.133179 105.034782 71.25164 107.0495 83.653076 112.074997 273.770416 113.05938 2108.972412 121.065392 277.611755 130.086639 1788.828369 135.044144 432.329895 145.027649 99.996841 181.075546 32.628536 306.047424 73.148315 306.055786 144.460327 321.063721 43.564438 321.075867 14392.40918 321.093445 82.72715 321.112976 22.150343 321.1297 36.954597 322.104401 12.986237 335.093903 77.972176 363.086823 2578.612793 363.114258 27.421053 592.311951 52.62608 END IONS BEGIN IONS TITLE=CCMSLIB00016270648 PEPMASS=367.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [CCS=184.155]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1 INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23) INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270648 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270648 SCANS=6854 77.038513 1053.108887 87.000702 388.032928 105.033592 2061.986572 113.034546 929.384094 114.994522 787.082642 END IONS BEGIN IONS TITLE=CCMSLIB00016270649 PEPMASS=378.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL2518260 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(COC(C)=O)OC(n2cnc3c(N)nc(F)nc32)CC1OC(C)=O INCHI=InChI=1S/C16H16FN5O5/c1-4-16(6-25-8(2)23)10(26-9(3)24)5-11(27-16)22-7-19-12-13(18)20-15(17)21-14(12)22/h1,7,10-11H,5-6H2,2-3H3,(H2,18,20,21) INCHIAUX=AWTGBYSSJLANAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270649 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270649 SCANS=6855 43.017719 7224.57959 43.02496 101.143051 51.023132 445.463776 53.001884 1161.787109 53.008942 91.277718 53.038307 20.39109 55.017742 880.254944 61.027836 60.171234 65.037941 535.922546 65.046371 51.877846 67.054184 819.319092 77.038605 1832.496582 79.019524 193.034103 81.033051 150.639923 93.033401 2008.677856 93.042221 42.111168 95.011398 193.539932 95.048668 1020.684387 98.030769 60.685333 105.0056 33.022755 105.033257 17692.681641 105.045502 203.28273 105.048302 14.120273 105.724632 21.00218 113.059654 23.73448 123.04377 2108.038818 134.045959 6211.723145 134.056274 169.161926 135.043152 775.825134 154.042923 106.156578 154.052063 21987.294922 154.064011 136.00914 154.077759 48.066933 155.048141 199.197311 230.081604 105.605385 258.0802 67.39505 336.112488 73.772881 END IONS BEGIN IONS TITLE=CCMSLIB00016270650 PEPMASS=306.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENTACAPONE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)C(C#N)=Cc1cc([N+](=O)[O-])c(O)c(O)c1 INCHI=InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 INCHIAUX=JRURYQJSLYLRLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270650 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270650 SCANS=6856 43.029411 543.04364 44.013023 1055.250122 44.049728 177.151993 50.014896 202.075531 52.018059 151.634689 53.000748 46.028843 53.039097 52.850334 58.065559 131.166962 63.011005 54.007641 63.02285 66.333862 64.017792 365.094177 66.033043 42.853935 66.044548 73.25914 68.012886 464.305115 71.059998 297.401123 72.044388 1552.244873 72.052315 33.974918 72.080124 547.460022 74.014458 119.841064 74.096298 238.359848 75.009697 136.605057 76.017914 1854.811646 76.030777 311.210938 78.033516 380.227112 78.044067 115.645912 80.012398 681.208069 88.017845 1315.610596 89.03833 35.783371 90.032776 277.848267 90.045769 68.147995 92.013336 62.674046 95.048508 31.14123 96.043663 95.253853 99.09095 821.701172 100.075142 456.079193 101.025505 1852.906006 101.034866 55.715843 102.033714 20.648834 103.028969 1065.142822 103.040932 774.357849 104.012817 1002.670288 105.020027 168.415237 105.030334 35.815369 105.057121 52.741138 105.068695 31.700912 109.08844 13.786666 112.01886 31.581097 114.02137 464.005066 115.028694 582.87439 116.013184 437.137207 116.049217 162.860992 118.064293 29.676853 119.035316 90.092583 119.061668 152.644104 122.0355 254.926727 122.04805 29.083885 124.075165 115.464928 128.036514 77.025459 129.020432 1214.874756 130.03862 110.093231 130.044388 48.392319 131.024048 1278.997192 131.037552 188.428604 131.045334 149.563156 132.009018 211.638443 132.020584 98.334404 132.035858 24.158581 132.067825 81.672516 133.038727 92.091835 141.030624 48.699062 142.015503 716.455383 144.03093 132.114822 144.05603 100.440216 145.01709 55.175339 145.040436 212.07402 145.076843 33.875622 147.030319 62.435497 147.056625 69.649818 148.062576 115.827332 149.034515 42.895851 149.108841 31.183123 157.014236 499.086151 157.038803 52.04232 158.0233 90.87175 158.064819 101.871521 158.072281 12.280795 159.018433 1796.142944 159.031143 738.887695 161.03508 91.852203 168.029617 258.99649 170.010941 1576.146484 170.022003 79.350204 172.049225 105.516281 173.068863 79.178154 177.029617 33.34367 177.100098 109.385994 180.030869 42.000484 185.010773 1078.674316 186.020111 137.24942 186.103149 46.129429 187.013626 1473.228638 187.027313 293.071014 187.074493 121.451393 188.047745 38.416138 189.032516 49.460163 190.107559 32.185982 192.028809 48.291656 193.110443 47.170052 200.080017 89.493851 201.101425 49.335548 205.024231 73.906204 206.102158 29.052645 208.024811 41.245361 215.007751 231.226013 215.01387 74.046165 215.083984 35.826324 215.104523 434.806091 230.105347 35.647755 233.019516 1308.684692 233.11763 22.263727 239.102615 440.708069 244.108505 82.995651 272.100983 124.771729 306.109802 297.720154 END IONS BEGIN IONS TITLE=CCMSLIB00016270651 PEPMASS=445.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Raltegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1 INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30) INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270651 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270651 SCANS=6857 82.064476 71.380203 84.044296 429.431244 85.039619 214.068604 99.054779 82.628868 109.044418 8131.255371 109.054245 109.41848 109.059708 37.427067 125.034889 58.51638 140.081558 174.887527 165.066055 169.846252 208.06987 225.77916 236.066742 366.06778 253.093887 77.70295 361.121765 51.943806 361.133148 237.044479 END IONS BEGIN IONS TITLE=CCMSLIB00016270652 PEPMASS=332.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHA-690509 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1 INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22) INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270652 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270652 SCANS=6858 43.017712 199.002426 43.054131 151.316895 58.995827 258.677032 67.053391 154.935364 74.005661 194.563217 77.038147 512.95282 79.053261 146.763977 84.080597 326.176971 87.001122 36.35067 91.05381 309.905579 93.058067 305.284912 93.069321 869.760437 95.048508 91.779266 99.091682 63.828671 100.007339 66.262779 101.000374 14.183409 101.016403 6202.032715 101.028603 73.669182 101.041702 220.353821 103.053856 2596.233154 113.015694 75.951843 116.052216 53.07103 118.064644 539.598816 120.004852 54.416813 120.068947 129.295959 120.08062 52625.34375 120.093307 423.864624 120.647202 17.442408 121.048241 35.388321 121.06459 2644.182617 122.095459 52.836212 127.031967 1232.815186 128.039993 5999.072266 129.0383 267.623962 143.042816 28.578053 143.0634 42742.230469 143.078796 180.503677 143.089188 23.612841 143.411224 12.451977 143.418762 28.634161 143.605637 12.097219 143.867798 25.014145 143.893738 23.394773 144.012451 15.194644 144.236313 18.108227 144.518066 25.712009 162.09111 8461.852539 162.10054 176.781586 162.107071 78.936714 169.04129 45.155525 169.078217 46.37468 190.084457 181.907822 332.141174 658.607056 END IONS BEGIN IONS TITLE=CCMSLIB00016270653 PEPMASS=354.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PHA-690509 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1 INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22) INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270653 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270653 SCANS=6859 67.051704 15.979136 109.09919 15.70483 212.068985 36.62112 354.124603 43.534325 END IONS BEGIN IONS TITLE=CCMSLIB00016270654 PEPMASS=484.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ChemDiv1_024591 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3 INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270654 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270654 SCANS=6860 83.00946 19.518724 91.053604 67.856735 97.027802 202.158478 97.038017 20.94956 139.038605 28.9893 221.042664 63.029243 226.058533 42.977879 281.063141 37.764038 282.091278 45.61512 484.118439 31.543564 484.132172 331.27005 485.140106 10.375606 END IONS BEGIN IONS TITLE=CCMSLIB00016270655 PEPMASS=338.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=S1RA [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1 INCHI=InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3 INCHIAUX=DGPGXHRHNRYVDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270655 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270655 SCANS=6861 20.34967 34.307011 41.038658 275.375458 42.034103 1858.072266 43.054474 161.299164 44.04977 148.456161 45.033749 485.365265 54.034184 62.193569 55.040726 74.822662 55.053543 17.828974 56.050133 305.039276 58.065022 532.213013 68.049263 819.976746 69.069519 56.095337 70.065086 13528.073242 70.07267 114.842697 71.076508 60.91864 72.044243 172.31842 79.053818 52.860138 81.05529 20.564219 84.08065 4225.00293 84.090668 99.293037 85.052979 33.081635 86.059364 235.117691 86.096413 1712.973145 96.080383 191.317993 101.012474 24.687283 112.075165 148.379166 113.915955 33.196972 114.042496 21.311285 114.055725 99.204071 114.065323 27.092669 114.070709 71.42804 114.079887 80.570488 114.091423 79707.460938 114.104156 954.309937 114.248367 17.146427 114.403427 58.651695 114.410553 48.578671 114.700783 22.333101 114.708046 38.631958 114.779854 25.742453 114.788589 15.472909 114.833588 18.731457 114.841385 35.46151 114.862549 27.330439 115.034164 10.794086 115.087814 212.095551 115.179024 22.786278 115.254593 21.370321 115.407043 18.646929 115.497528 23.945078 115.949936 21.787304 116.178703 15.747396 180.080704 38.575932 208.074631 109.507561 225.101913 84.891853 251.11908 41.737732 END IONS BEGIN IONS TITLE=CCMSLIB00016270656 PEPMASS=407.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3126865 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C12H15IN4O4/c1-4-15-10(14)7-5(13)2-17(11(7)16-4)12-9(20)8(19)6(3-18)21-12/h2,6,8-9,12,18-20H,3H2,1H3,(H2,14,15,16) INCHIAUX=SHBDPJFAMJHMOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270656 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270656 SCANS=6862 42.034115 359.051361 43.018242 192.913483 57.033104 384.466034 73.028801 357.13855 77.024002 119.327477 85.028435 86.232849 104.037659 209.451462 106.053696 285.613373 107.047623 5416.824707 131.04744 4012.390381 148.074371 15258.548828 148.083862 146.430557 257.952148 786.214722 274.924744 43.508617 274.956879 137.499832 274.979279 71108.1875 274.991272 83.866302 274.999573 742.299744 275.469391 41.172356 275.696686 34.077728 275.770477 23.982765 276.394135 18.913822 276.563904 21.680975 407.02002 632.60675 END IONS BEGIN IONS TITLE=CCMSLIB00016270657 PEPMASS=391.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tucidinostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1 INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29) INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270657 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270657 SCANS=6863 51.023392 89.088501 65.037315 56.202984 77.03862 1031.727661 78.033768 329.940277 79.054077 359.519257 80.044167 56.266827 89.038658 1602.877563 91.053474 40.124943 92.049095 129.383514 93.05735 70.699341 98.042824 45.530525 104.049477 9048.550781 104.058372 100.495346 105.033447 2414.947021 105.045509 89.677628 105.056847 917.342773 106.053772 45.32428 106.06517 1773.150024 106.081978 29.50411 107.049461 221.308929 116.050262 412.372314 125.050278 255.849014 131.059357 288.852509 132.016602 21.857086 132.033051 23.018158 132.044098 29330.146484 132.052628 58.098316 132.111282 16.358994 132.376297 24.441751 132.921844 19.869204 133.054062 96.382034 133.535278 16.03043 134.059875 2248.607666 147.05603 94.876419 159.028976 46.537025 160.038666 48.421185 161.043427 33.873989 167.086731 46.138824 179.073029 73.191147 192.080246 148.925201 195.091431 102.775009 210.092087 42.304966 221.075577 52.008774 222.094345 36.021744 223.087494 70.489861 225.082474 699.976501 236.094833 64.274628 237.102631 383.094666 265.028412 10.467255 265.036072 13.84966 265.076263 47.549717 265.09729 24550.837891 265.118073 95.580055 265.792297 28.682583 265.957367 23.870747 266.117798 56.800522 266.431915 25.942295 267.112671 62.210209 267.370544 15.93603 283.104248 29.335138 284.11026 66.172195 373.146362 52.562035 374.149689 29.426949 END IONS BEGIN IONS TITLE=CCMSLIB00016270658 PEPMASS=384.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS005605469 [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1 INCHI=InChI=1S/C17H19N3O5/c1-10-8-20(14-7-12(22)13(9-21)25-14)17(24)19-15(10)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21-22H,7,9H2,1H3,(H,18,19,23,24) INCHIAUX=VYJDMDIVDHHLGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270658 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270658 SCANS=6864 38.962772 221.0 252.622787 11.0 269.052765 83.0 323.159698 97.0 339.152588 43.0 340.020874 14.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270659 PEPMASS=346.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS005605469 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1 INCHI=InChI=1S/C17H19N3O5/c1-10-8-20(14-7-12(22)13(9-21)25-14)17(24)19-15(10)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21-22H,7,9H2,1H3,(H,18,19,23,24) INCHIAUX=VYJDMDIVDHHLGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270659 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270659 SCANS=6865 31.485231 29.628216 39.025459 49.093731 43.018299 53.531029 43.054806 190.528 45.033432 206.626938 50.015369 146.732025 50.355782 14.15542 51.022758 571.959412 53.038242 201.527039 55.018181 59.555714 68.499542 51.484364 69.033424 114.113968 70.890068 43.179607 71.012215 39.335529 71.048843 322.846405 73.028046 613.145935 76.998009 39.977608 77.031425 97.543427 77.038559 27262.373047 77.049011 215.372482 77.106247 17.984791 77.498314 12.001093 77.545853 10.786052 77.675987 29.447107 77.807968 11.916537 78.003815 29.512169 78.242027 15.094652 81.03373 211.152664 84.043648 92.977654 95.049385 1487.768188 95.055099 126.241829 99.046173 183.368927 104.049316 865.748291 104.77124 20.15341 104.896034 46.060501 104.903923 50.160183 104.969521 12.327329 104.975517 66.837563 104.98481 47.335518 104.991501 31.049484 105.003555 92.166008 105.009888 61.584675 105.016647 65.033241 105.023361 208.805725 105.033714 104679.890625 105.045837 2251.83374 105.055214 31.576214 105.138634 24.163374 105.16468 14.902646 105.171349 22.498821 105.205856 29.122019 105.330635 167.40065 105.336975 107.295906 105.431259 15.920671 105.480911 18.221058 105.516159 13.814428 105.571182 26.477903 105.5923 18.732634 105.60553 12.103545 105.627708 19.070881 105.637917 39.664558 105.647423 19.147972 105.693764 40.339951 105.706245 17.788031 105.735954 18.26849 105.780907 16.131111 105.80542 25.818508 105.814529 17.562986 105.825356 33.966011 105.840721 32.889164 105.855057 64.284271 105.864212 14.707825 105.882317 10.062105 105.895813 21.44499 105.905174 19.253912 105.9235 21.419138 106.005081 17.310488 106.013405 15.22321 106.028954 25.146341 106.088356 14.678616 106.138657 15.642016 106.233116 12.617741 106.256752 27.281446 106.31044 13.742189 106.419357 20.226011 106.48053 22.487619 106.923187 12.487269 107.606506 13.068627 107.75399 14.24798 109.039497 477.766113 110.025917 166.186279 111.026573 54.096298 117.05423 160.66124 127.050323 1357.125854 152.0466 45.172485 212.081848 980.614075 230.023727 17.965307 230.092453 10911.130859 230.111298 50.887768 231.056305 20.200249 END IONS BEGIN IONS TITLE=CCMSLIB00016270661 PEPMASS=488.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valemetostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1 INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32) INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270661 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270661 SCANS=6867 44.05006 191.888763 46.065086 983.67865 77.038002 148.700714 79.053864 973.217224 80.049812 93.352745 91.054489 745.696899 93.055763 460.332703 105.069939 310.652527 107.085938 2869.686523 108.080963 2937.5896 108.092102 108.294395 109.021584 33.80986 109.101608 712.560364 124.075645 3223.240967 136.075562 51076.058594 136.090744 246.709 137.290359 13.331635 152.14386 1915.765991 152.150909 204.688202 154.989609 99.036919 157.00354 201.732071 159.002121 148.195358 168.133804 112.359612 174.121597 11.413059 185.000046 3280.647217 186.996658 257.759827 226.026947 1046.110596 228.041473 650.242981 291.079498 1181.126343 293.075439 423.723206 336.136414 6920.179199 339.130035 195.083923 353.162201 3003.143799 355.160156 894.920349 361.094818 491.606171 365.163605 296.068024 END IONS BEGIN IONS TITLE=CCMSLIB00016270662 PEPMASS=389.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [CCS=183.137]" [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1 INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23) INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270662 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270662 SCANS=6868 23.44939 11.0 24.197567 11.0 32.604733 11.0 35.302151 11.0 37.381153 11.0 40.106308 11.0 44.686123 11.0 44.799587 11.0 47.934837 11.0 49.628487 20.0 56.914936 11.0 57.038231 11.0 64.080215 11.0 64.145615 11.0 64.851974 20.0 67.505592 20.0 67.948936 11.0 90.349777 11.0 105.034019 89.0 108.091736 11.0 125.874794 11.0 129.98175 11.0 130.017563 11.0 134.751984 11.0 136.97258 72.0 138.970535 67.0 139.875534 20.0 146.307999 11.0 148.451111 11.0 157.936447 11.0 158.932816 11.0 168.171417 11.0 185.989426 11.0 188.715317 11.0 191.061386 11.0 191.408905 11.0 191.791534 11.0 192.56665 11.0 193.719131 11.0 194.515656 11.0 202.642288 11.0 206.912537 11.0 218.325668 11.0 229.245453 11.0 233.497864 11.0 243.863083 11.0 254.934662 11.0 266.354523 11.0 267.062469 11.0 278.705902 11.0 297.362305 11.0 298.500885 11.0 300.055054 11.0 308.206207 11.0 322.169464 11.0 338.450104 11.0 342.054077 11.0 346.764282 11.0 351.153442 11.0 353.069092 72.0 356.257629 11.0 364.978455 11.0 367.804382 20.0 370.919464 11.0 391.745636 37.0 394.264526 11.0 398.065857 11.0 404.623016 11.0 410.469727 11.0 413.338531 11.0 417.769653 11.0 421.566284 11.0 441.427155 11.0 446.60318 11.0 448.064789 11.0 450.915131 11.0 491.25351 11.0 510.231262 11.0 514.326416 12.0 537.477173 11.0 538.920044 11.0 539.065918 11.0 539.284729 11.0 543.670349 11.0 579.591553 11.0 591.540466 11.0 599.220398 11.0 603.62677 11.0 619.911072 12.0 639.712891 11.0 643.34082 20.0 657.617004 11.0 666.767151 11.0 669.056458 11.0 672.63623 11.0 690.463806 11.0 691.32251 11.0 720.09314 11.0 777.641113 20.0 1196.672241 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270663 PEPMASS=498.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valnivudine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCc1ccc(-c2cc3cn(C4CC(O)C(COC(=O)C(N)C(C)C)O4)c(=O)nc3o2)cc1 INCHI=InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3 INCHIAUX=FJRRWJMFUNGZBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270663 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270663 SCANS=6869 41.038681 35.381645 43.054691 80.938034 53.038731 326.868835 55.054653 232.323547 69.032959 211.55751 72.080635 2565.863037 72.091187 72.305542 81.033516 6821.072754 81.04493 46.707237 81.645119 12.618439 99.044067 1481.069336 99.422554 36.835537 115.054405 23.750301 117.054756 405.778717 156.067093 40.425762 156.082581 67.380051 170.059494 317.429169 184.06395 185.496277 185.133499 132.424698 188.128098 594.955322 213.063553 110.777313 227.157578 27.485937 255.149536 105.724106 283.132751 79.214111 283.143921 6162.179688 283.164764 32.34481 284.204071 13.822986 END IONS BEGIN IONS TITLE=CCMSLIB00016270664 PEPMASS=462.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C21H27N5O7/c1-3-4-5-6-7-15(27)32-9-13-17(28)18(29)21(10-22,33-13)14-8-12(20(30)31-2)16-19(23)24-11-25-26(14)16/h8,11,13,17-18,28-29H,3-7,9H2,1-2H3,(H2,23,24,25) INCHIAUX=SRKWRBNJPKKKHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270664 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270664 SCANS=6870 35.999207 21.537994 39.023365 72.405212 41.03886 146.558563 43.020081 43.941151 43.054646 943.875305 45.033264 47.633156 45.036251 33.737858 55.018364 109.828735 55.054428 354.759399 57.033298 224.612366 57.070019 583.385071 69.068962 166.778702 71.049217 60.897572 73.02845 91.633362 75.043312 55.580933 83.048386 66.199448 83.085014 419.765106 85.028595 209.920029 85.038498 20.334051 85.10112 1197.708496 85.11097 16.774313 89.060486 295.709076 95.085159 270.276947 103.074173 69.306229 105.044411 41.089428 107.035835 22.163755 113.096092 1767.247192 115.029106 127.674568 117.044113 21.257648 119.023804 107.113197 129.008636 56.600773 131.024002 213.19603 131.106766 149.35495 132.041504 20.221647 137.047958 39.910183 144.041504 56.202133 145.004883 54.664543 145.051102 219.584 146.034561 94.269073 147.018417 218.420853 147.066711 212.560028 156.016968 49.40329 158.031296 10.182734 158.035141 34.04995 159.052246 12.802645 159.068756 16.302259 160.038284 476.292267 161.022308 50.388958 161.040619 37.262199 170.045578 180.158737 171.053238 226.41304 172.012146 34.611691 173.04631 225.892624 174.077133 48.276695 175.060532 673.139282 175.071213 92.459785 185.118317 89.717819 186.030396 181.920547 187.049423 40.994972 189.037689 135.271851 189.04158 247.538208 193.069778 21.364475 200.057343 636.897522 201.038956 84.754341 203.055771 204.494598 203.126846 21.29081 205.071991 3795.470215 205.085938 50.309769 206.078812 12.177589 212.059006 12.127618 214.037201 295.625732 217.037262 96.508469 217.050217 57.879375 219.051651 157.676437 221.070328 21.539957 228.05159 4021.107178 228.07222 33.666191 229.048248 62.624264 230.067093 636.551453 232.083527 392.024445 233.066818 2416.240479 233.079391 29.218746 242.067719 29.514416 246.066925 14.26982 255.052521 67.075676 257.068146 14.647492 258.062134 88.542068 260.077667 6852.402344 260.165894 19.214046 261.09079 33.631992 275.0784 64.298935 287.07077 30.710253 287.079346 136.778595 288.071198 39.679329 291.070374 251.94899 300.068665 19.189287 305.087799 134.00502 318.078918 164.944962 318.08606 114.744576 320.097931 81.783669 323.097595 14.257221 332.09729 167.55484 350.10376 70.197281 350.112335 43.957909 403.154572 21.979622 403.159149 35.171906 430.172119 2501.276123 431.169556 13.631715 448.181152 40.167019 462.184998 50.050537 462.199097 129.577728 463.207642 26.639788 END IONS BEGIN IONS TITLE=CCMSLIB00016270665 PEPMASS=462.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ChemDiv1_024591 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3 INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270665 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270665 SCANS=6871 41.03915 61.185577 43.01828 482.457733 66.032524 25.14242 69.033623 618.735962 85.027992 162.486938 91.053902 1033.180664 91.06179 40.310043 97.028267 8263.845703 97.037819 62.179344 115.041626 62.140808 121.041061 57.595825 127.040352 39.634167 139.038864 1355.219971 157.050354 133.244125 END IONS BEGIN IONS TITLE=CCMSLIB00016270666 PEPMASS=479.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ChemDiv1_024591 [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3 INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270666 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270666 SCANS=6872 69.034279 107.49514 91.054283 419.106903 91.059662 104.618088 97.028053 3612.708252 115.038475 88.914215 139.038864 630.813232 259.079071 38.78331 360.121857 54.766926 END IONS BEGIN IONS TITLE=CCMSLIB00016270667 PEPMASS=645.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS-6620 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1 INCHI=InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33) INCHIAUX=YAAQYJCOIFNMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270667 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270667 SCANS=6873 83.049156 364.494812 99.043953 85.680809 143.067841 118.095688 161.046066 319.235931 188.056595 130.894455 200.045807 129.938965 200.092621 15.60114 215.094254 56.988899 216.080399 52.753361 216.091293 94.623886 219.086838 52.689674 228.080627 26.360075 243.087936 60.015659 246.054291 143.104874 252.085419 109.204506 261.096161 103.15976 270.099701 63.482006 272.065948 279.154968 286.131683 45.199104 318.075195 171.70369 358.151031 2843.038086 358.198608 36.162205 360.118927 108.054367 360.148254 57.65588 426.083282 30.850853 488.142853 55.213936 576.198425 31.583748 603.192139 25.824043 603.210083 73.082047 618.232483 141.528442 627.234131 158.347061 645.24646 61.513618 END IONS BEGIN IONS TITLE=CCMSLIB00016270669 PEPMASS=571.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Midostaurin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31 INCHI=InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40) INCHIAUX=BMGQWWVMWDBQGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270669 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270669 SCANS=6875 43.019161 86.279541 68.04866 67.826134 77.03849 1348.795044 82.065338 66.738304 83.085228 73.779449 97.051331 49.614697 97.06665 62.145184 105.016647 62.080456 105.024361 36.94656 105.033226 15246.135742 105.043236 261.32782 105.521332 11.08679 106.565163 31.425459 109.101143 111.42894 117.069603 61.904228 118.064941 1434.158569 125.059616 408.980225 132.076202 82.682838 135.079895 137.950378 148.113388 91.639526 160.075409 338.580048 174.091476 993.852295 192.10173 3567.516357 192.118164 94.360519 218.116486 88.446907 228.099991 173.537476 228.1073 34.551582 234.11467 312.387756 268.100922 14.771562 306.114288 431.865173 310.098328 471.031128 312.116547 86.819969 319.122925 695.757263 324.112549 92.570847 333.09903 128.85437 336.110809 49.46352 338.12793 248.702316 348.113281 15654.152344 348.135193 78.742546 348.15448 29.029356 349.914673 17.181303 350.123444 233.472641 350.6427 35.290375 351.147705 1561.373657 351.281799 20.311697 354.119965 146.392868 361.11911 616.481323 362.102814 33.749889 362.128174 8365.375977 362.624664 23.991426 363.983765 17.804886 376.140442 26.73217 379.154449 186.450928 392.139587 38.791786 393.147766 1019.930969 393.160187 73.704361 394.092163 18.237167 394.131683 139.508179 394.154602 11263.782227 394.177124 76.049492 395.18335 73.423943 404.139069 1675.122192 416.140442 30.294889 421.158783 54.846889 436.166931 924.779114 483.175018 92.054024 484.1875 212.809967 528.220398 84.442924 528.228455 154.676605 END IONS BEGIN IONS TITLE=CCMSLIB00016270670 PEPMASS=520.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-243 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31) INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270670 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270670 SCANS=6876 39.023766 78.982857 41.038288 106.234238 43.018005 264.35553 53.038387 29.510544 54.034882 83.590942 55.017464 99.32206 55.056152 119.681801 57.033691 323.244019 57.070004 151.362885 65.038696 179.82077 67.017654 38.236408 67.054359 2117.304932 69.033737 139.686798 69.044518 151.01387 71.048775 874.646545 81.044754 825.689575 83.048904 150.941727 85.06469 257.216858 94.043068 57.372425 94.065704 98.07132 95.049225 1433.340576 95.060341 22.652285 108.001709 103.047478 108.055809 538.095825 113.058784 265.99588 134.059875 38.936871 154.035782 46.093018 174.025406 63.791225 193.018494 51.808548 210.087433 94.533974 242.063278 1042.702759 291.051392 93.742455 310.049988 38.739025 311.057373 10966.049805 311.06897 47.125282 311.079742 100.243423 311.102081 19.088123 312.033569 40.592941 312.040649 112.902245 312.498596 37.892593 313.052185 249.266571 337.073578 122.405937 363.086975 293.597198 377.105652 185.74855 387.089691 1084.969482 389.093231 69.064308 405.087677 141.348724 405.100037 1411.122437 423.109406 4206.08252 441.119598 851.636414 451.101654 52.017918 502.080505 254.725723 520.058167 99.180771 520.073975 144.982666 520.093323 20004.814453 520.119202 125.316368 521.139832 39.938026 522.322815 19.107054 522.387451 14.612694 523.446594 11.903152 524.63855 18.402479 END IONS BEGIN IONS TITLE=CCMSLIB00016270671 PEPMASS=611.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=manidipine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1 INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270671 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270671 SCANS=6877 82.05233 54.978363 111.092171 367.236206 113.107773 109.022476 124.063309 12.333142 152.062103 3062.447021 152.586105 22.700483 165.069901 3622.275879 166.667694 15.220944 166.917023 63.279434 167.072723 65.398293 167.085327 131506.921875 167.101166 9109.646484 167.107941 97.088081 167.196167 116.879143 167.460449 200.172546 167.692886 36.256653 167.996475 16.60214 168.041367 29.808022 168.630112 29.808022 267.085175 69.193436 315.096558 282.904419 359.115448 77.6912 359.124084 90.895035 443.190369 93.563171 END IONS BEGIN IONS TITLE=CCMSLIB00016270672 PEPMASS=351.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(2R,3R,4R,5R)-5-[4-amino-5-(3-thienyl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol [CCS=186.509]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2c(-c3cscc3)cn(C3OC(CO)C(O)C3F)c2ncn1 INCHI=InChI=1S/C15H15FN4O3S/c16-11-12(22)9(4-21)23-15(11)20-3-8(7-1-2-24-5-7)10-13(17)18-6-19-14(10)20/h1-3,5-6,9,11-12,15,21-22H,4H2,(H2,17,18,19) INCHIAUX=VVHXCYAANNNCOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270672 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270672 SCANS=6878 39.022964 365.866486 41.038822 395.237671 43.029316 108.772469 45.033703 442.325684 61.044033 201.837158 69.03318 278.96051 70.036697 154.083496 71.028519 316.259125 73.028679 460.273804 87.024185 470.135773 89.03875 157.394516 99.022713 165.2798 104.050682 113.734863 106.040451 430.254608 117.035515 469.209106 121.011475 426.983063 129.045929 134.287964 130.040207 71.757805 141.045166 85.34449 142.052338 107.060547 146.004105 259.524384 148.020996 651.733337 156.055603 295.002258 157.062576 260.641754 158.057541 102.716057 159.995087 88.772469 163.033127 284.148163 167.048965 425.252716 173.017319 1252.045898 175.031876 1317.870972 184.072479 440.421387 190.04245 691.74176 200.027588 3620.474121 217.054672 80732.140625 217.071991 923.277466 217.481339 76.814217 217.490906 59.34449 217.839111 17.590824 217.979065 31.185783 218.18866 23.367432 218.366547 63.147533 218.501114 31.246334 351.092712 2963.052246 END IONS BEGIN IONS TITLE=CCMSLIB00016270673 PEPMASS=461.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK2798745 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1 INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3 INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270673 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270673 SCANS=6879 40.478539 49.904308 43.054749 61.448471 55.054222 323.250458 61.254471 11.373201 65.038589 113.389656 67.054062 330.57428 69.070854 81.99765 69.824333 23.954416 77.038445 835.881287 77.041656 39.41629 79.046448 37.450272 79.05397 4410.3125 80.062477 54.522438 81.069336 154.277832 91.054565 1019.171509 92.050034 183.457306 93.070068 5938.415039 93.076675 238.871323 93.082504 140.892456 93.198402 10.414761 94.063683 72.040924 95.047722 54.827232 95.084816 683.770203 105.07019 384.882507 107.06205 49.73983 107.085945 198.072205 108.054779 142.927078 108.080345 23.278164 109.077507 134.766174 109.10154 205.109039 117.043068 70.262878 119.051834 10.839315 119.06057 959.848083 119.084999 227.980392 120.400558 21.536922 121.075653 132.108612 121.101372 3985.586182 121.239891 35.766415 131.077286 23.378794 133.068359 24.696472 135.091309 32.103741 135.119614 19.93689 136.086884 4381.499023 136.111176 14.307919 137.00383 12.710315 137.9897 10.414761 144.055542 2302.974121 144.065903 24.404173 145.050201 34.218491 147.089401 99.3106 147.993393 11.541951 148.064789 40.878986 148.086548 6189.449707 148.927963 15.335196 150.101822 155.94191 156.055786 516.968933 156.073105 31.721094 158.070404 419.841858 160.087891 36.691162 162.066223 548.263672 162.099426 263.319092 170.07048 80.939308 173.085419 46.486923 174.103027 121.419914 176.118607 73.194427 180.077423 517.180115 184.097321 13.241492 186.103088 120.78894 188.110214 40.679325 188.117523 89.732224 200.115799 51.998955 200.119186 20.14329 208.088806 91.859634 222.101837 104.287071 229.153244 39.696899 230.092712 73.909859 234.102951 25.574476 239.153763 71.741508 256.180969 6973.129395 256.198669 25.28808 256.210388 16.702681 264.149933 2872.680664 265.1698 13.370851 274.190765 58.314285 292.13916 25.166748 300.163391 59.722767 300.170807 550.528687 399.230225 3376.813721 401.229675 28.309458 401.452942 10.96608 443.218719 1902.599731 END IONS BEGIN IONS TITLE=CCMSLIB00016270675 PEPMASS=484.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C21H27N5O7/c1-3-4-5-6-7-15(27)32-9-13-17(28)18(29)21(10-22,33-13)14-8-12(20(30)31-2)16-19(23)24-11-25-26(14)16/h8,11,13,17-18,28-29H,3-7,9H2,1-2H3,(H2,23,24,25) INCHIAUX=SRKWRBNJPKKKHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270675 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270675 SCANS=6881 43.055298 43.594505 85.101593 17.933809 85.110001 17.087582 161.048447 11.350697 185.118317 31.520357 205.071198 31.362947 219.051468 75.012192 233.068756 36.990879 249.055649 23.227217 249.062485 55.351513 271.044281 13.479519 287.072693 37.490189 287.078674 113.205299 305.080688 26.533831 309.061096 45.001705 323.0979 35.71336 427.290802 12.760487 END IONS BEGIN IONS TITLE=CCMSLIB00016270676 PEPMASS=499.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-986224 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCc1c(-c2c(OC)cccc2OC)c(O)c(-c2nnc(Cc3ncc(Cl)cc3)o2)c(=O)[nH]1 INCHI=InChI=1S/C24H23ClN4O6/c1-4-34-12-15-19(20-16(32-2)6-5-7-17(20)33-3)22(30)21(23(31)27-15)24-29-28-18(35-24)10-14-9-8-13(25)11-26-14/h5-9,11H,4,10,12H2,1-3H3,(H2,27,30,31) INCHIAUX=AGZKELPIAJYRDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270676 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270676 SCANS=6882 70.029251 47.122128 77.038803 247.738388 78.033165 69.426643 89.039291 75.883377 90.033691 391.376801 91.054573 136.16037 92.049538 134.524841 99.000008 58.951817 104.049995 479.84317 111.994308 330.997742 115.054733 222.673615 116.035194 71.723892 116.060867 55.603451 117.069679 229.084167 126.01062 5658.673828 126.018883 77.448036 128.007416 638.080078 129.057907 496.477814 129.069626 123.796036 130.041138 103.610001 131.074158 82.606583 134.046661 85.254906 137.011887 59.202385 138.011505 104.996964 140.026871 1584.713623 140.033264 76.991867 141.02092 459.13913 144.021652 807.41095 145.064316 262.596527 149.062256 86.779869 151.005295 167.49762 151.077271 84.591347 152.045517 73.560463 153.020477 382.928955 153.026291 56.814152 154.005295 1745.907104 154.067535 52.791527 155.014511 53.254211 155.04657 162.489746 156.002594 289.89151 156.068466 71.925468 157.047455 92.685005 157.052811 1117.892212 161.0867 49.698013 166.005661 48.585209 167.077362 69.637321 168.029205 134.434357 168.067184 100.110756 169.016876 923.558716 170.060623 164.401031 171.009369 134.887482 171.032318 425.684448 171.041458 63.35947 173.027634 69.768707 173.049637 40.251301 173.060364 625.426086 175.039001 538.670898 175.0634 190.939774 175.074036 264.565826 186.055008 254.751282 188.033356 78.447083 190.086212 352.843536 194.010712 101.461594 200.068634 109.532738 201.053482 100.688492 203.05777 51.556362 210.055573 341.804901 212.069046 149.899307 213.061005 67.973946 218.079147 759.558289 224.058197 664.288208 225.042114 2225.329346 225.053421 50.111195 226.050568 215.347 228.066208 48.522537 230.082581 88.858742 236.022919 406.121887 236.092621 87.55365 238.053436 104.943771 240.06456 81.285492 241.03688 144.752045 241.061264 61.612389 241.085495 66.763214 243.041183 76.12484 244.060028 55.127598 245.091797 91.763481 251.046127 71.270081 252.052078 424.123322 253.037994 66.80658 253.061752 733.908997 254.045227 121.284576 258.062775 83.523621 258.075073 148.954727 266.046173 52.876179 268.039917 59.341522 268.048645 71.863373 268.067932 59.397083 269.045868 127.757118 269.056061 62.423512 270.06369 155.003418 271.041351 102.329056 271.046936 138.175858 283.071106 409.906219 284.066467 59.349438 285.063446 116.691788 285.086212 149.619171 286.057648 243.438004 286.069489 692.336304 296.067047 546.605164 299.05719 94.804428 300.085052 184.388443 300.095795 108.306625 305.045105 642.70575 332.11203 156.118683 337.07312 61.934307 340.08432 171.825409 350.070801 83.940697 368.077789 90.76194 380.074585 124.88913 380.082214 58.394417 382.094116 290.318298 392.078796 111.777863 393.075653 4238.1875 395.090607 49.945992 404.064423 95.736397 407.053223 187.056107 408.074829 852.857361 410.089355 133.370819 421.067932 313.970581 422.079254 930.554443 423.0495 2237.178467 424.074585 81.912437 425.038727 111.259827 425.100861 2603.907227 426.0979 196.771149 427.09726 540.346497 435.088409 176.537552 436.068939 1379.22644 437.078552 49.348648 438.071564 1754.994507 439.054749 57.138649 453.075958 56.056667 453.095337 1038.487671 455.091339 282.597656 499.137848 1835.724121 END IONS BEGIN IONS TITLE=CCMSLIB00016270677 PEPMASS=521.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-986224 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCc1c(-c2c(OC)cccc2OC)c(O)c(-c2nnc(Cc3ncc(Cl)cc3)o2)c(=O)[nH]1 INCHI=InChI=1S/C24H23ClN4O6/c1-4-34-12-15-19(20-16(32-2)6-5-7-17(20)33-3)22(30)21(23(31)27-15)24-29-28-18(35-24)10-14-9-8-13(25)11-26-14/h5-9,11H,4,10,12H2,1-3H3,(H2,27,30,31) INCHIAUX=AGZKELPIAJYRDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270677 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270677 SCANS=6883 247.02298 49.463608 247.041046 19.076483 353.102631 36.764595 353.111023 333.034698 444.061615 114.139755 449.05365 11.537799 521.119995 533.038879 522.129456 56.765926 523.113708 96.361206 END IONS BEGIN IONS TITLE=CCMSLIB00016270678 PEPMASS=393.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAK-041 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26) INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270678 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270678 SCANS=6884 58.029434 179.02475 68.994682 86.929535 77.038475 2645.955322 95.048294 77.947823 97.044502 157.748795 103.054085 10231.978516 107.047806 82.990852 121.028732 680.915588 121.050507 170.870895 123.060593 1146.038208 131.060165 79.257668 132.044083 800.596008 149.072784 165.069901 150.052765 122.812805 177.065643 207.113495 189.052094 4103.735352 END IONS BEGIN IONS TITLE=CCMSLIB00016270679 PEPMASS=340.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=papaverine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1 INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270679 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270679 SCANS=6885 75.043518 87.844009 77.038383 2047.561279 85.026024 78.379517 91.054054 938.682129 95.048683 5438.854492 102.046318 226.087692 103.041611 179.53775 103.047249 79.75016 103.053772 1527.33667 105.06768 87.389732 106.040596 171.316391 107.048599 907.709961 108.057121 428.603027 114.04567 427.97876 115.053879 3029.193848 116.049278 1030.451538 117.069672 538.044189 118.040741 479.534088 118.06591 741.945862 120.056068 128.898193 121.026802 172.321701 121.064697 356.659973 122.035957 92.170029 123.043999 7589.236328 123.051155 82.051758 127.042564 1095.092285 127.055328 347.732758 128.049225 4094.436035 128.059952 94.891861 130.041214 224.260422 130.06485 1831.416382 131.048523 2380.563965 131.062912 257.786621 133.028229 375.415131 133.063889 646.039429 135.041946 616.170593 138.067505 699.526855 140.049957 1668.305786 142.064865 2549.106689 143.04808 194.13092 143.072906 568.651978 144.044083 1556.1073 144.056259 206.771225 144.080139 731.397095 145.051971 156.490448 145.064331 1150.485474 146.072266 315.751099 147.044449 87.963921 147.079727 388.735443 148.051163 2067.179688 148.075562 105.087082 148.083145 85.726471 149.058853 98.650803 151.075714 880.324219 154.065292 130.754166 155.036285 802.965271 155.072098 271.917603 156.044403 7382.967773 157.088028 184.460785 158.059814 8626.854492 158.078857 120.589447 158.090164 152.890778 159.044495 326.412323 160.052948 393.630371 160.075958 1329.717163 161.060104 777.368713 168.056854 171.609024 169.051071 198.282791 170.060028 1946.351685 170.072174 334.409546 171.067581 29159.625 171.084412 274.431946 172.039261 957.739502 172.087952 137.755432 173.060776 254.096313 173.071411 95.950829 174.055893 930.243835 174.091965 685.780212 175.07486 1596.116699 180.081131 165.919312 183.067413 271.108948 184.076294 149.032776 186.054977 4511.5625 187.062714 5551.299805 189.079651 998.151855 202.069717 109.677406 202.086716 85081.398438 202.10347 1228.061523 202.507294 134.02005 203.07663 93.971321 206.09285 146.599182 210.089386 76.985237 219.104141 136.386154 220.075409 302.289825 223.099228 297.600067 224.102554 85.146988 224.109436 190.06427 233.119553 84.468529 234.091293 195.552155 236.103378 169.850174 239.095825 85.735733 240.101349 380.829742 248.072174 74.101234 249.115234 538.139038 250.08519 149.229279 251.093597 207.629288 252.101227 471.280579 263.095398 189.842819 264.102051 474.199127 266.117889 413.39859 267.122467 174.481949 278.119385 283.878815 279.125824 643.605713 280.095917 1394.827271 282.111328 432.427216 283.117004 167.777023 292.097565 396.977631 294.111877 1085.232788 295.11969 3833.249023 295.137939 73.155472 296.12735 10439.063477 296.145691 260.088806 306.109253 448.586975 308.093079 498.795197 308.105347 88.754601 308.129211 545.964783 309.12561 118.266777 310.107666 2437.068115 324.105682 150.657822 324.123322 59915.242188 324.144562 775.420898 340.132019 109.822342 340.15506 88875.132812 340.176422 3159.106201 341.121246 77.535248 341.13736 79.999123 341.191498 74.45916 END IONS BEGIN IONS TITLE=CCMSLIB00016270680 PEPMASS=396.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW275175X [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC1COC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(O)C1O INCHI=InChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(18)3-21-11/h1-2,8-11,18-20H,3H2 INCHIAUX=OOAVDXDURLPULP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270680 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270680 SCANS=6886 43.017971 245.822113 45.033489 1211.64624 57.033314 754.178101 61.029144 85.568329 69.033432 145.943527 71.013901 144.548798 73.028435 4365.226074 73.035515 113.399139 73.763855 17.221256 85.028221 859.390686 149.999115 131.390442 185.974869 1558.68457 187.970444 364.219452 264.893158 8619.342773 266.89035 7385.880371 266.914795 73.811272 END IONS BEGIN IONS TITLE=CCMSLIB00016270681 PEPMASS=319.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C12H16N4O5/c1-2-14-8-3-4-16(11(20)15-8)12(6-13)10(19)9(18)7(5-17)21-12/h3-4,7,9-10,17-19H,2,5H2,1H3,(H,14,15,20) INCHIAUX=QLTBQLOIMOFKIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270681 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270681 SCANS=6887 69.033585 60.959343 69.044609 205.939346 85.028595 47.499584 95.022774 143.842163 97.076942 45.048298 140.082443 65.057831 162.062866 56.503773 227.102127 335.712463 249.084793 50.389946 270.111206 40.365067 END IONS BEGIN IONS TITLE=CCMSLIB00016270683 PEPMASS=327.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL18067092 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNc1c2ncn(C3OC(CO)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C13H19FN6O3/c1-3-16-9-7-10(19-12(15)18-9)20(5-17-7)11-13(2,14)8(22)6(4-21)23-11/h5-6,8,11,21-22H,3-4H2,1-2H3,(H3,15,16,18,19) INCHIAUX=UHPBNTJFBKMPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270683 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270683 SCANS=6889 43.017643 366.158173 43.028934 94.380432 45.033451 1071.157837 46.064777 260.577179 47.029446 69.910591 55.054462 870.896973 57.033157 173.610489 59.027954 84.796402 61.027103 189.598877 61.045277 140.161224 69.033363 101.891876 71.01226 437.596802 71.060234 199.701675 73.02816 1614.427856 73.034721 105.003983 77.03936 92.349869 80.023392 154.209015 82.039886 54.997536 83.049088 719.751282 85.02874 348.58432 85.045441 145.578354 87.02282 62.355434 89.039528 100.021416 93.044815 76.587784 103.054855 221.081238 107.034691 576.948792 109.050514 4309.285156 110.07135 123.032639 111.044815 76.386009 120.054771 419.259949 133.040298 67.351196 134.04567 10678.835938 135.042984 143.988937 136.061996 110.920853 137.083252 691.919006 150.064835 5847.991211 150.073288 29.782375 150.081177 87.075401 151.064194 170.973175 151.072708 8105.483887 151.090668 39.298737 152.068405 43.209621 162.077652 2934.935303 163.072906 156.864975 177.084137 108.024452 178.497498 33.525166 179.104141 51844.269531 179.119736 506.385651 179.500473 35.003902 180.099243 444.552032 180.160736 10.769285 180.312729 18.102911 189.089371 93.393692 217.117615 72.303421 221.113327 87.554489 237.126572 910.476685 307.150146 47.051109 327.15799 2453.013428 END IONS BEGIN IONS TITLE=CCMSLIB00016270684 PEPMASS=408.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sitagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2 INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270684 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270684 SCANS=6890 22.867399 39.219193 41.026035 41.100285 42.03413 227.727768 43.017776 1654.598267 44.049679 664.362 54.033669 205.594925 55.01812 74.751144 55.028755 271.733154 56.012829 339.717499 56.022278 53.993134 56.049404 14381.333008 56.056927 84.140877 56.878948 41.779613 57.046261 31.540756 68.049889 57.251812 68.993576 37.200691 70.029892 142.407242 80.047791 37.402699 81.044815 252.514313 83.023697 519.438171 86.05957 52.142212 86.063751 42.681755 91.009163 36.329632 96.005669 48.726891 98.060799 136.236877 98.070908 102.989258 101.019814 102.61631 103.008789 33.217709 103.051598 35.430145 107.02903 137.684357 110.022942 41.496826 112.030556 102.895233 118.021004 317.053192 118.024742 80.578278 122.020546 31.371181 123.017258 37.131451 124.037994 48.364388 124.052399 140.965836 126.954788 39.385727 127.007111 43.522404 127.035248 23986.927734 127.043251 34.4697 127.04818 251.479675 130.01857 77.517929 131.005951 95.193993 132.038727 36.371159 134.039825 2477.334961 134.055115 36.201134 137.020416 102.497307 137.031784 893.168457 138.007507 38.783241 138.027222 5553.94873 138.036377 70.615372 138.042603 49.695499 144.037308 48.893482 145.02562 1508.808472 150.02713 2167.692871 150.040131 42.599056 151.034683 2296.812012 153.038406 864.014954 154.024384 33.831856 154.036407 56.560467 154.046021 21276.689453 154.059692 133.640625 154.806 49.885143 154.848053 39.513912 157.025742 581.700073 164.040726 235.995255 165.025742 86.113235 165.038651 729.431885 165.062363 53.068012 167.054031 71.673607 168.037094 625.337219 169.025726 240.050278 171.04158 4467.390137 174.005386 52.8643 174.024078 74.321449 174.05275 79061.265625 174.069351 849.366394 174.436005 102.119148 174.44429 103.213493 174.881195 37.092003 174.951004 34.811142 175.065369 35.907722 176.042374 479.098846 191.055374 132.840347 192.063324 130.245773 193.036423 73.868919 193.054718 95.66127 193.069748 47439.5625 193.087082 376.005402 193.108292 41.315063 193.473557 46.788948 193.4823 69.676605 194.066071 192.800293 194.092224 30.901884 199.021561 46.1572 199.036392 357.276733 199.043427 57.009335 200.04068 76.296379 200.066925 259.311432 201.071014 42.488487 206.055191 51.600399 216.063614 67.856834 217.068665 47.322948 219.049484 948.008423 226.084991 50.646885 229.093704 145.319458 235.056229 72.682739 235.080338 29439.378906 235.09964 182.214691 242.079422 66.309715 254.079056 255.187225 323.075287 37.915646 367.11618 34.337223 391.099396 4452.029297 408.119293 33.085075 408.125366 453.965942 408.1539 36.306202 END IONS BEGIN IONS TITLE=CCMSLIB00016270685 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCOC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C15H23N3O8/c1-2-3-4-7-24-15(22)25-8-9-11(19)12(20)13(26-9)18-6-5-10(17-23)16-14(18)21/h5-6,9,11-13,19-20,23H,2-4,7-8H2,1H3,(H,16,17,21) INCHIAUX=MAYQXZWRAPPQLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270685 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270685 SCANS=6891 26.554739 12.770459 37.00713 29.110321 41.038864 123.724823 42.034718 274.887024 43.017998 105.993408 43.028496 76.151367 43.055038 122.089287 55.017906 1205.407959 55.024151 68.20668 55.028851 1213.51123 56.012852 282.959503 57.033775 267.386108 57.044857 240.29718 66.020363 64.214684 67.028481 125.138397 68.03656 558.230286 69.008194 453.543549 69.020096 336.103699 69.044205 155.113831 69.992348 52.696384 71.01255 157.782761 71.016373 53.205009 82.031517 33.206345 82.039803 11698.915039 82.051315 104.377197 82.068871 12.089348 82.135818 11.603529 83.023766 328.422272 83.037209 147.114471 84.028709 90.371956 85.038986 206.649368 87.044243 118.986046 95.022545 65.320099 97.028061 1575.264038 101.035164 62.618191 110.034515 4599.348633 110.045837 92.746941 111.018379 330.485291 111.042274 8667.673828 111.057938 37.906116 112.026344 317.295502 112.039757 242.938522 115.038109 1042.667847 127.977539 30.198744 128.022858 64.289879 128.032578 69.107979 128.045242 66136.679688 128.059021 504.58783 128.154648 43.036427 128.161011 24.555044 128.374451 61.748577 128.381577 23.213238 128.423386 19.503828 128.454269 14.614584 128.519028 25.06765 128.581894 29.358887 128.699921 13.70032 128.733078 26.696421 128.832321 29.868755 129.002655 38.105408 129.042816 1031.499268 129.226791 22.751682 130.027054 12.841797 159.029037 109.612762 170.055817 72.30381 END IONS BEGIN IONS TITLE=CCMSLIB00016270686 PEPMASS=326.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ASP8477 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1 INCHI=InChI=1S/C18H19N3O3/c22-17(20-15-5-2-1-3-6-15)14-8-11-21(12-9-14)18(23)24-16-7-4-10-19-13-16/h1-7,10,13-14H,8-9,11-12H2,(H,20,22) INCHIAUX=PLCMZPFTMOAGOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270686 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270686 SCANS=6892 51.023415 113.232353 55.053524 276.655701 56.050396 597.724854 67.054771 631.965759 77.038292 902.991272 84.081238 1305.241211 92.0495 1245.755615 92.060013 116.005142 94.064896 638.420044 96.043571 801.494141 110.059189 245.809021 112.075424 1782.58606 118.064354 94.672981 120.044441 1284.799194 132.044785 101.800369 144.079315 188.284012 187.122086 166.605881 188.107452 648.206848 END IONS BEGIN IONS TITLE=CCMSLIB00016270687 PEPMASS=553.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163018 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1 INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35) INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270687 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270687 SCANS=6893 56.04932 124.52066 224.092758 260.095673 284.175659 655.538147 293.145538 105.618561 553.221497 194.445984 END IONS BEGIN IONS TITLE=CCMSLIB00016270688 PEPMASS=510.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=KNI-1357 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33) INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270688 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270688 SCANS=6894 70.064758 47.51524 72.080238 18.656067 77.038521 257.580719 79.054062 707.038147 84.080437 273.145416 87.025749 87.630737 89.042435 72.958649 91.054443 392.570435 101.040871 42.129597 104.052437 49.35833 107.048775 2410.900391 107.056656 14.706976 108.057747 19.356558 109.064804 29.972816 115.054649 201.360718 116.052704 1466.782715 116.061264 113.633606 118.047287 47.110973 120.08049 67.641075 125.059387 150.05249 132.080093 351.588074 133.065109 276.217896 134.973755 28.465845 135.029724 52.505352 135.04393 28001.693359 135.054153 132.609009 135.058105 194.982162 135.222015 11.802368 135.569046 10.509686 135.711365 16.462055 135.89061 21.348837 135.943726 13.611255 135.990372 50.931881 136.451187 12.738509 136.942749 19.059439 145.064209 29.602184 161.059662 61.522205 165.102966 64.80352 199.088379 61.45776 199.093277 70.26429 266.117889 28.006651 276.105255 47.671761 284.116821 26.610556 284.12793 2038.204224 284.135742 28.551123 284.14093 15.835775 285.137054 54.993816 312.12088 94.410446 313.125427 35.858696 END IONS BEGIN IONS TITLE=CCMSLIB00016270690 PEPMASS=703.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL25212705 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1OC(=O)CCC(=O)O)Oc1ccccc1 INCHI=InChI=1S/C31H39N6O11P/c1-4-20(5-2)15-44-30(42)19(3)36-49(43,48-21-9-7-6-8-10-21)45-16-23-27(46-26(40)14-13-25(38)39)28(41)31(17-32,47-23)24-12-11-22-29(33)34-18-35-37(22)24/h6-12,18-20,23,27-28,41H,4-5,13-16H2,1-3H3,(H,36,43)(H,38,39)(H2,33,34,35) INCHIAUX=OXZGHKIRQQNQII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270690 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270690 SCANS=6896 39.02248 69.791 43.017605 42.591679 43.054356 64.13015 44.049713 828.279297 44.05341 31.215809 55.017715 264.663757 67.017792 432.885803 69.033974 144.889313 73.028084 181.986633 85.100655 165.717453 87.043335 56.702339 90.054855 335.941376 98.060333 106.014259 101.022697 487.832764 119.060287 42.210854 122.025337 25.290693 130.040115 34.495617 134.059326 19.333454 135.066422 645.297363 147.065704 543.375732 159.066315 41.810959 160.062622 40.291534 161.044785 688.521057 163.061111 49.175964 172.061462 1244.588745 173.043106 95.827217 173.082626 540.780701 174.14917 157.068497 175.060242 401.229218 179.05661 38.683121 183.017181 41.556286 185.045822 21.963661 186.078018 367.211517 187.062515 70.041183 188.058716 251.723953 200.046997 2933.682861 200.092743 61.297363 201.077942 222.484543 201.084579 42.205437 202.073196 2259.525635 210.077148 297.437256 212.055542 106.21537 213.064758 256.069427 213.077072 56.612202 214.061722 34.556965 214.07222 760.862671 214.089294 25.454647 228.087402 602.260681 229.025635 55.179432 229.059097 33.788795 229.071884 28221.265625 229.093124 27.307571 229.099731 24.425537 229.108185 32.893623 229.510406 29.765549 229.678024 20.201017 229.870728 23.3689 231.026642 55.792946 231.074341 138.157196 238.071198 699.819519 239.058517 77.806465 244.083542 43.390835 246.052902 1183.911255 246.06842 47.071449 246.103989 40.42136 254.060074 196.994019 256.074463 71.651443 256.083252 4752.334961 256.095062 20.581301 257.067291 201.567993 257.083069 246.025696 272.068604 1406.854614 272.092041 67.291763 274.087982 59.568306 274.093781 352.093414 275.092773 31.343683 300.063751 526.395508 302.083344 80.793282 302.089966 127.56723 318.073303 1837.407227 327.122894 49.12735 329.089264 229.857559 330.132355 33.003139 330.145172 230.317703 330.149109 143.427185 331.091919 40.093475 338.077393 49.774002 338.093689 103.719505 339.072296 27.053226 339.093048 62.201565 348.103394 34.704712 356.091827 180.250397 356.101624 719.145935 374.094757 87.541611 374.109985 11333.479492 374.130157 145.696884 384.156067 341.83432 386.160675 37.369434 401.955963 24.350321 402.167664 1919.264038 404.16391 39.55957 412.081146 505.386719 412.098633 23.802633 430.091003 150.903473 456.127625 36.434799 473.128326 23.321466 501.127289 35.845127 519.143555 26.871414 530.101379 71.280968 530.110535 32.826736 531.110657 139.957901 539.216309 45.971573 555.127502 88.918663 573.148071 296.610199 573.154297 27.958168 573.166931 28.704699 585.223877 229.353958 601.144836 70.623894 603.239441 189.902939 609.203491 27.411882 619.147461 83.872032 619.153625 76.447289 685.236633 1508.886841 686.228699 99.718903 687.232849 35.21294 703.249512 2303.823486 703.342529 42.513744 704.271484 47.497757 END IONS BEGIN IONS TITLE=CCMSLIB00016270692 PEPMASS=605.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telinavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44) INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270692 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270692 SCANS=6898 41.040512 87.632545 44.04932 304.190643 55.018032 257.87326 57.070168 1654.120605 60.044212 84.820259 70.028427 507.304688 72.080856 260.946045 74.095642 165.760895 80.011963 41.196411 86.022469 47.535599 86.05851 34.665279 86.096344 8302.974609 86.104401 80.785202 87.056236 61.247665 87.090218 57.928024 91.053894 2767.390381 93.070595 36.693275 97.040298 125.938736 98.024162 530.597839 98.096214 59.241459 100.112091 1319.569336 103.053436 73.865265 105.070084 177.896851 110.095657 47.830772 115.053802 40.316788 115.122101 78.810753 116.107452 75.601547 117.068321 255.249542 117.072098 85.426933 119.085831 263.040771 120.080841 2584.245361 124.040573 88.733566 128.041626 76.946136 128.049225 8774.000977 128.062576 361.24762 129.069382 6406.92041 129.084824 77.75132 129.103317 53.283943 130.064819 190.052032 130.080475 91.596443 131.08577 724.283936 132.081345 36.145561 133.064636 44.025772 134.095993 1529.123291 144.079758 68.060822 145.08699 135.153854 146.06015 2029.383301 146.081711 50.134815 146.096436 3831.15625 146.111618 50.156998 147.081482 194.908646 154.087021 49.826935 155.059479 85.902206 156.044128 4066.359375 159.111252 67.65451 164.106949 850.810791 172.076889 358.81076 173.071106 2379.261719 174.054794 2116.399902 182.064117 64.195908 185.070251 135.8983 187.092819 40.990902 191.115387 41.311455 197.071655 123.428093 198.091324 36.389782 198.333023 49.941475 199.08696 1228.217529 199.09903 56.392078 200.069626 449.163055 200.093674 51.330139 202.159134 12312.555664 202.171997 277.393127 216.134125 63.3456 218.154694 141.509491 219.185425 628.308594 220.169617 385.992218 221.176727 43.164745 224.07991 82.6259 225.065735 2634.097412 225.084396 69.136772 226.087677 102.077568 237.196365 4528.609863 239.206161 61.099941 242.092102 6913.714355 242.113068 61.44717 243.076569 2293.607422 243.086868 97.626305 243.113098 192.975891 244.097855 955.788208 245.165283 468.564209 247.180756 375.971863 252.077591 59.735966 254.090408 198.225174 261.124908 125.145302 269.103882 642.377258 270.087311 4573.920898 270.097107 99.539597 270.11731 35.158802 271.071411 768.427734 271.118439 105.274277 287.114075 1110.351685 288.091614 76.384064 288.098022 433.250031 299.176544 153.962067 301.131805 37.161285 316.203461 285.467316 317.18576 984.923828 326.150848 106.411926 333.227203 166.589294 334.21228 511.520416 343.177948 70.104401 344.142151 106.246933 344.159546 49.329777 354.121735 37.039181 356.134369 36.193684 356.14325 39.289742 360.188629 107.500107 370.153564 54.666836 371.141571 53.266468 372.132629 133.6129 374.215118 58.5466 374.225525 217.665634 386.1492 316.658966 388.165771 373.506317 398.14801 171.78653 415.177246 378.136993 416.160583 4072.672607 418.154297 62.241455 433.186951 4301.573242 471.239777 734.181519 471.263428 77.731689 488.265564 4248.095215 489.249603 6439.101562 490.278503 147.088333 505.879181 51.337017 506.162781 66.028465 506.259277 128.867889 506.276123 24659.148438 506.299347 173.571075 506.463165 43.431915 507.221893 57.856544 507.250641 58.625546 513.253296 38.173382 515.230408 212.806122 515.252991 36.254734 531.269897 725.452881 531.27533 44.100552 532.252197 200.806641 532.269958 48.758018 587.334961 449.365753 END IONS BEGIN IONS TITLE=CCMSLIB00016270693 PEPMASS=413.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ingenol mebutate [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3 INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270693 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270693 SCANS=6899 55.054295 3877.658447 67.054611 194.370514 69.069145 110.310631 79.054688 92.94873 81.070213 32.940117 83.048767 2068.261719 83.060997 48.954338 91.052757 248.717926 109.099739 369.43338 115.053856 95.450226 119.085922 201.826355 131.087006 218.387726 137.095016 99.125374 143.085648 108.464447 147.080276 246.736603 157.062439 78.977173 157.100281 113.125374 159.081055 388.926483 169.066437 100.219307 169.102051 129.823349 173.061584 329.168427 175.113358 101.757858 181.102142 346.177032 184.087189 45.934505 187.076675 91.985779 199.110489 104.316246 209.13031 174.555771 211.146881 108.857407 225.128296 351.083435 227.142334 426.966888 267.169464 77.903069 295.166992 166.911682 END IONS BEGIN IONS TITLE=CCMSLIB00016270694 PEPMASS=494.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Imatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) INCHIAUX=KTUFNOKKBVMGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270694 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270694 SCANS=6900 70.066284 161.252441 97.076668 269.286346 98.083748 307.284302 104.049736 110.803596 118.04393 72.234444 217.131592 542.31427 247.085556 128.631378 264.115692 86.861694 394.167206 2209.222412 494.263031 449.199249 END IONS BEGIN IONS TITLE=CCMSLIB00016270695 PEPMASS=397.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C17H24N4O7/c1-2-3-4-5-6-13(22)27-9-11-14(23)15(24)17(10-18,28-11)21-8-7-12(20-26)19-16(21)25/h7-8,11,14-15,23-24,26H,2-6,9H2,1H3,(H,19,20,25) INCHIAUX=DOSPVMXWBRBHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270695 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270695 SCANS=6901 42.033791 98.52774 43.054516 139.049927 55.017872 97.149887 55.02914 697.372864 56.014072 222.941498 56.023491 89.348351 67.016533 43.352539 68.038017 305.204559 69.007118 129.667999 82.040184 7536.339355 82.048294 44.927933 83.023926 339.673248 83.036469 93.188362 83.047478 376.284851 83.08503 55.080849 85.028069 624.246338 85.039207 86.6744 95.023285 77.05098 96.007065 231.319351 110.034752 3426.385254 111.019608 154.269501 111.042793 4649.158203 111.051376 119.193832 112.026276 253.106033 113.095856 112.132935 128.036346 214.770142 128.045364 30986.884766 128.059158 152.017502 129.509583 14.352407 130.216187 24.428453 131.106308 69.509468 END IONS BEGIN IONS TITLE=CCMSLIB00016270696 PEPMASS=617.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C31H29ClN6O6/c1-15-22(25(39)12-24(15)37-14-34-27-28(37)35-31(33)36-29(27)41)13-44-26(40)11-20-16(2)38(23-9-8-19(43-3)10-21(20)23)30(42)17-4-6-18(32)7-5-17/h4-10,14,22,24-25,39H,1,11-13H2,2-3H3,(H3,33,35,36,41) INCHIAUX=BZQQQXQMSBYJJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270696 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270696 SCANS=6902 43.01825 66.385674 65.038383 345.834473 75.022827 14.285174 77.038704 40.768314 79.053246 81.877037 81.069962 409.184113 91.028511 29.141312 91.054298 14600.330078 91.062141 120.014168 91.067123 97.699997 91.462456 14.505754 91.698479 15.605474 91.71949 26.730562 91.8451 10.444471 93.069893 317.354401 109.051216 95.581108 109.064171 491.803802 109.070198 74.217178 110.034348 491.119232 110.999222 407.474426 111.012276 20.340063 112.996208 66.310806 129.01152 57.53611 134.044998 27.270468 135.029572 2159.018066 135.039886 91.674568 138.947296 75.032455 138.959534 49.094536 138.970642 48.377487 138.985367 74.331978 138.994431 10768.701172 139.004959 160.438721 139.008316 137.351013 139.702637 17.843452 139.992645 89.773071 140.991318 3652.376709 141.002487 138.805695 141.008453 47.50211 148.076324 31.492193 151.954559 22.397533 151.98735 11.395539 151.995987 12.56921 152.044479 53.803123 152.056656 25093.927734 152.064804 22.022346 152.072006 106.287941 152.087845 57.962646 152.41951 14.148943 153.03421 13.080781 153.039734 77.754494 153.053619 324.583954 153.182312 17.948317 153.218628 13.542403 164.05661 66.299805 166.071747 96.049683 172.072403 31.593716 174.092239 464.472565 186.091309 65.730164 188.106842 71.993553 200.069626 52.884491 204.101517 123.278793 218.082474 66.983353 219.08902 70.375519 232.098511 78.342247 232.106262 25.160456 242.100037 33.877243 248.105286 37.233559 250.123718 192.739899 250.140518 22.762352 260.115234 184.778641 264.139618 258.296906 268.132874 77.532806 278.125397 85.172539 282.143402 131.754028 282.151733 130.209045 290.039978 90.681755 290.045319 259.689117 292.038696 131.250275 292.133575 60.90213 296.047394 91.547081 299.067352 20.640871 300.157227 19.551596 310.064728 33.237999 310.142944 77.550705 311.140289 12.996329 311.145752 36.92976 312.064362 71.36969 312.079315 602.351746 313.07196 38.406197 314.071167 55.5061 314.07663 13.739699 315.078705 21.709763 322.103455 42.386429 340.073883 53.888084 356.067078 164.262039 370.081024 17.864307 389.113922 18.907003 390.113525 90.178307 390.126129 36.751068 391.133423 18.611839 393.144562 14.636446 416.110596 50.424404 420.135223 58.8223 420.142761 22.893263 421.13916 45.073299 438.149048 62.682449 440.151398 25.252581 448.124542 15.324896 448.132568 63.957245 466.14502 28.974831 468.136658 27.264259 617.185913 248.335205 617.190552 709.718567 617.205627 63.277805 618.180176 69.426277 619.181274 12.723321 619.191711 421.101868 619.208862 36.149052 END IONS BEGIN IONS TITLE=CCMSLIB00016270697 PEPMASS=353.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=56045-73-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O INCHI=InChI=1S/C9H12IN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1-2,11H2,(H,12,15,16) INCHIAUX=UNJJHOQIVSZFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270697 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270697 SCANS=6903 45.033001 217.851028 56.049831 99.490929 68.048828 816.341919 80.048866 132.001312 98.059952 2193.186035 116.070274 882.297913 END IONS BEGIN IONS TITLE=CCMSLIB00016270698 PEPMASS=396.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C14H19N3O9/c1-24-9(18)2-3-10(19)25-6-7-11(20)12(21)13(26-7)17-5-4-8(16-23)15-14(17)22/h4-5,7,11-13,20-21,23H,2-3,6H2,1H3,(H,15,16,22) INCHIAUX=ZWSGDJAGORTQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270698 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270698 SCANS=6904 97.028664 108.0 101.002785 110.0 101.948906 90.0 150.024536 100.0 396.101227 694.0 396.137848 90.0 397.786957 21.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270699 PEPMASS=374.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C14H19N3O9/c1-24-9(18)2-3-10(19)25-6-7-11(20)12(21)13(26-7)17-5-4-8(16-23)15-14(17)22/h4-5,7,11-13,20-21,23H,2-3,6H2,1H3,(H,15,16,22) INCHIAUX=ZWSGDJAGORTQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270699 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270699 SCANS=6905 45.717876 146.0 55.017529 188.0 55.026848 33.0 57.033588 113.0 59.012306 123.0 82.038452 262.0 85.037926 82.0 97.028664 207.0 111.041397 264.0 115.039207 321.0 115.84523 21.0 128.045059 2854.0 128.906158 22.0 129.041718 178.0 175.009827 131.0 219.031754 77.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270701 PEPMASS=356.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C16H25N3O6/c1-2-3-4-5-6-12(20)24-9-10-13(21)14(22)15(25-10)19-8-7-11(17)18-16(19)23/h7-8,10,13-15,21-22H,2-6,9H2,1H3,(H2,17,18,23) INCHIAUX=DKOGDTCWBDPBIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270701 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270701 SCANS=6907 41.039371 35.340332 43.054447 282.584656 55.018269 105.711006 57.070251 192.237549 67.029541 35.50705 68.013382 55.886314 69.033127 109.672234 69.045013 1372.488159 71.024742 95.446213 85.100754 157.147415 94.040031 2266.325195 94.045784 107.74646 95.023972 4409.958008 95.033112 55.309517 97.029427 307.410675 111.909721 30.732365 112.019745 30.475021 112.034401 142.840302 112.042885 47.775341 112.050781 65232.226562 112.063484 655.779968 112.358269 23.81045 112.660248 10.934119 112.67749 10.015444 112.689217 12.910177 112.697891 15.996583 112.740669 14.684282 112.781532 11.702164 112.79615 31.862921 112.821503 11.28531 112.924179 24.908882 112.952263 26.951401 113.029358 24.586548 113.047302 812.473816 113.102333 32.081509 113.197289 14.933558 113.574478 11.262659 113.646851 27.201153 114.011505 12.680198 END IONS BEGIN IONS TITLE=CCMSLIB00016270702 PEPMASS=436.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rivaroxaban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25) INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270702 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270702 SCANS=6908 56.049534 69.971336 72.984032 285.274902 116.955978 448.094482 130.065369 612.290405 131.074066 155.846283 133.071838 70.462723 134.083817 62.955746 144.950882 11803.558594 144.959946 92.171043 144.967834 88.674026 146.059738 61.432636 146.948044 1778.275391 149.082764 121.777847 157.074509 51.155632 164.092819 48.159187 171.092743 144.02037 173.10556 30.246138 191.085312 61.491314 193.095245 64.660698 199.993927 103.038307 200.00087 48.97448 205.09761 557.004211 231.113159 1130.150757 237.088043 425.083221 274.119781 68.703697 293.112 124.849815 318.107605 148.032257 436.076324 93.329491 END IONS BEGIN IONS TITLE=CCMSLIB00016270703 PEPMASS=457.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selumetinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cnc2c1cc(C(=O)NOCCO)c(Nc1c(Cl)cc(Br)cc1)c2F INCHI=InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) INCHIAUX=CYOHGALHFOKKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270703 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270703 SCANS=6909 150.046143 172.289246 165.071472 614.239868 361.00946 490.868683 394.972992 227.59668 END IONS BEGIN IONS TITLE=CCMSLIB00016270704 PEPMASS=531.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD163018 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1 INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35) INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270704 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270704 SCANS=6910 42.033791 120.932999 44.04998 179.98143 55.053894 63.280643 56.042496 67.87558 56.049679 2088.757568 58.065346 3359.62915 65.039238 260.187927 67.05407 356.702057 70.065178 2605.903076 70.074371 46.156654 72.080894 935.744507 79.054802 98.310524 81.070122 281.748138 82.065674 531.736877 84.080338 558.178345 91.026497 58.489155 91.054314 21718.585938 91.060829 82.445419 91.06395 169.787354 91.069611 69.597702 91.707451 19.53285 91.817551 35.051353 91.829056 10.222443 91.862175 25.335575 91.877754 30.046635 92.062309 106.583618 92.196304 15.554198 95.085518 264.653198 96.080574 269.579346 105.069542 57.254921 106.064713 440.883698 110.096657 1739.107544 110.105385 44.14851 116.050056 543.882446 118.06514 401.621307 118.075424 17.646675 119.084846 154.481812 122.097977 126.852882 124.111977 1834.231201 124.118889 83.303207 127.122887 493.907043 128.10791 46.420506 131.07402 21.318853 132.080658 406.642487 133.093323 11.973723 134.096481 785.161377 134.107407 94.67897 141.137772 156.40036 146.095993 582.003723 183.103577 67.868164 213.10202 2617.065674 213.112854 16.912947 215.153381 605.882996 224.143616 2817.239014 227.117783 1034.384399 244.146942 123.551964 270.147278 64.666214 270.160156 25031.503906 270.177856 90.74678 270.184418 59.87608 271.149872 110.093079 271.177063 109.176178 271.470581 40.158524 271.578247 26.359325 271.749054 11.613914 271.802765 14.652381 272.159729 68.793686 284.175873 6917.248535 284.187347 120.110069 284.22702 25.885984 285.93866 10.871135 334.192993 18.53536 375.217041 38.897163 375.221497 70.490807 449.148621 75.658035 531.238953 75.453735 531.244263 724.581421 532.1745 82.698479 532.230957 57.707321 533.184692 90.389656 END IONS BEGIN IONS TITLE=CCMSLIB00016270705 PEPMASS=512.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=478410-84-3 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33) INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270705 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270705 SCANS=6911 55.018085 12.715578 58.064713 15.563384 70.064705 24.576162 77.03849 101.663322 79.054276 221.405991 84.080551 228.051163 87.026398 17.630875 89.041931 48.90406 91.054413 95.835388 101.041985 75.70118 104.052933 13.2993 105.071152 11.855797 107.049316 775.315674 107.056946 18.388304 109.063202 15.734598 114.039757 19.63619 115.053612 58.998066 116.052795 506.979034 116.057922 17.759922 123.043655 40.992447 125.060402 36.902702 132.081451 111.393646 133.064621 81.875763 134.060318 41.935886 135.012939 17.092915 135.035919 42.4561 135.043991 8761.192383 135.053528 109.696304 135.057632 49.501442 137.044861 24.269867 161.059402 17.268618 172.07869 85.69278 201.10524 222.534103 276.108734 18.822231 284.127441 543.148254 284.147461 12.207995 285.124603 26.744499 312.121368 21.845812 536.210693 12.988696 END IONS BEGIN IONS TITLE=CCMSLIB00016270706 PEPMASS=534.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=478410-84-3 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33) INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270706 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270706 SCANS=6912 223.088058 260.650482 225.082855 32.033642 306.111023 676.521606 382.154266 36.707382 534.203674 2745.855469 534.226562 41.426315 534.245728 16.613844 536.192017 89.873932 END IONS BEGIN IONS TITLE=CCMSLIB00016270707 PEPMASS=536.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36) INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270707 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270707 SCANS=6913 65.039268 15.849428 91.054543 232.279831 174.039291 387.027374 264.08374 149.378281 400.137451 884.142883 401.134521 81.053017 401.150085 23.660217 535.346436 33.542507 536.189514 756.593506 537.206787 46.906376 END IONS BEGIN IONS TITLE=CCMSLIB00016270708 PEPMASS=514.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36) INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270708 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270708 SCANS=6914 65.038696 1598.793823 79.053719 368.410034 81.070206 1052.821167 90.937515 32.292427 91.013931 29.846119 91.038879 67.040115 91.054375 75897.15625 91.065704 1122.775146 91.185799 12.778805 91.331314 123.619385 91.337204 130.555023 91.411469 16.422203 91.697411 32.475029 91.724106 37.15139 91.764557 38.814106 91.899696 69.564636 91.910568 15.6449 92.039368 22.441103 92.186844 19.766031 92.258766 11.063873 92.323692 11.356597 92.338768 12.225916 109.050491 165.288223 109.064651 767.374695 110.035042 1242.55957 135.030487 4132.654297 152.009903 79.000404 152.045441 37.861465 152.056808 25875.515625 152.071045 188.085587 153.040207 254.647888 153.054977 1171.205322 153.234924 41.248283 153.876556 13.211765 166.074844 72.621323 181.100266 88.244858 242.10202 287.329742 378.158112 166.92897 379.155121 58.113911 396.16275 31.997448 514.207825 296.042419 END IONS BEGIN IONS TITLE=CCMSLIB00016270709 PEPMASS=576.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159637 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38) INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270709 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270709 SCANS=6915 58.995419 110.383682 72.080406 81.901382 77.0383 368.823181 79.054077 946.069397 84.0811 1926.210327 84.092232 65.479065 87.025803 214.014664 91.053566 834.067322 101.042252 404.123901 104.054161 39.482243 105.069878 4664.606445 106.079124 72.324883 107.049232 2732.875977 115.054352 554.364075 116.052994 3059.067383 117.068947 309.968323 118.046692 65.270729 120.081154 227.085846 122.096649 305.566162 132.080902 603.910156 133.064209 848.489319 134.059998 341.91333 134.096451 166.880936 134.857147 101.809723 135.006027 38.859383 135.043961 57018.644531 135.666687 21.707355 135.731827 13.33294 135.779404 37.75042 136.533356 35.280228 152.07373 101.176514 159.057999 49.73996 161.059448 191.478424 179.071457 77.021217 220.116592 131.028275 231.148941 81.33831 236.108826 380.638123 248.111176 173.225693 265.13623 1793.205444 266.134735 118.284218 276.101227 139.906189 284.127686 8181.11377 284.149414 114.531708 285.157715 83.126976 312.118958 134.736832 312.126251 235.591354 313.12323 114.848312 577.393555 31.31966 END IONS BEGIN IONS TITLE=CCMSLIB00016270710 PEPMASS=598.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD159637 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38) INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270710 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270710 SCANS=6916 135.044998 131.556107 287.118713 479.559479 306.110352 330.717346 598.232849 1342.702271 598.265564 87.889755 600.248962 47.556095 END IONS BEGIN IONS TITLE=CCMSLIB00016270711 PEPMASS=550.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=fluphenazine enanthate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3 INCHIAUX=LRWSFOSWNAQHHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270711 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270711 SCANS=6917 39.023033 164.544632 42.034481 399.573517 43.054325 1322.81189 55.054813 114.907974 56.049316 422.28363 57.070377 609.320007 58.065063 352.388702 68.049515 191.055618 70.0653 2647.677002 73.028915 255.194351 74.059937 666.339233 82.065186 708.16272 84.081047 1242.297363 85.101265 2321.022461 86.095772 197.160706 88.07666 104.081734 93.06987 155.0103 95.069237 113.929947 95.085724 203.369492 96.081429 335.302795 97.07608 5208.863281 97.088646 51.430634 98.083885 7667.003906 98.096497 1654.090942 98.764435 38.61607 100.075577 1001.102966 110.084435 567.247192 112.099113 958.188843 113.108284 532.882141 123.092003 131.141495 124.100304 813.677856 125.107399 3819.143555 125.120674 81.988327 127.128326 162.792587 128.094513 399.110596 139.123367 137.420334 141.10112 249.105087 141.139679 229.160095 143.117493 3451.282715 153.13945 461.298065 155.155304 92.184059 157.122253 8915.768555 171.149536 723.511108 239.073929 69.487633 240.182632 364.475952 253.190613 465.829651 255.206055 6916.72998 258.040253 78.150406 260.035217 101.129814 262.048645 261.268555 280.039917 2969.834229 280.061401 86.197113 281.222168 262.217712 283.237335 12596.628906 308.071045 1048.25293 373.14035 228.134796 398.162994 270.921387 420.171722 2815.476562 438.179871 590.287903 550.270996 10609.583008 END IONS BEGIN IONS TITLE=CCMSLIB00016270712 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RMI 10874 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOc1cc2c(cc1)c(=O)c1c(cc(OCCN(C)C)cc1)o2 INCHI=InChI=1S/C21H26N2O4/c1-22(2)9-11-25-15-5-7-17-19(13-15)27-20-14-16(26-12-10-23(3)4)6-8-18(20)21(17)24/h5-8,13-14H,9-12H2,1-4H3 INCHIAUX=ZPLWAZDWGJOBJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270712 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270712 SCANS=6918 42.034367 241.899719 44.049484 327.457306 56.049362 83.706139 58.066757 69.27581 70.065613 276.856598 72.080688 3843.09668 END IONS BEGIN IONS TITLE=CCMSLIB00016270713 PEPMASS=587.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCC(C(=O)NC(C=CC(=O)OCc1ccccn1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C30H30N6O7/c1-3-7-25(36-15-6-9-23(30(36)41)34-28(39)24-16-19(2)43-35-24)29(40)33-21(17-20-12-14-32-27(20)38)10-11-26(37)42-18-22-8-4-5-13-31-22/h1,4-6,8-11,13,15-16,20-21,25H,7,12,14,17-18H2,2H3,(H,32,38)(H,33,40)(H,34,39) INCHIAUX=LAMCUUCZBQJUEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270713 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270713 SCANS=6919 54.574718 11.449004 110.061043 25.758066 153.100479 14.522745 187.049377 288.005981 215.044525 139.61348 242.092209 21.583241 252.07605 534.77533 270.085571 402.875183 270.09137 203.579346 298.082092 2722.572266 298.098236 59.836132 300.082062 25.903423 517.258118 12.765927 END IONS BEGIN IONS TITLE=CCMSLIB00016270714 PEPMASS=297.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCNc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C12H16N4O5/c1-2-14-8-3-4-16(11(20)15-8)12(6-13)10(19)9(18)7(5-17)21-12/h3-4,7,9-10,17-19H,2,5H2,1H3,(H,14,15,20) INCHIAUX=QLTBQLOIMOFKIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270714 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270714 SCANS=6920 42.033714 130.645935 52.019924 77.361282 67.02932 160.732162 69.044945 2543.992676 69.056831 101.747169 70.028305 52.181332 70.040955 30.753653 71.023552 88.230003 80.051674 103.381363 85.026573 67.425278 86.024139 102.881531 94.040436 1856.66333 94.047813 74.815498 95.023933 2307.062012 96.008057 358.490845 96.020683 53.550114 97.075844 70.459854 110.024124 208.351181 112.050354 6941.480957 113.186943 19.920492 122.071289 1243.317871 123.053185 93.55545 138.068375 46.859093 140.08168 20734.898438 140.097321 127.269745 141.077972 52.367577 141.501602 12.500167 END IONS BEGIN IONS TITLE=CCMSLIB00016270715 PEPMASS=371.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FIACITABINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17) INCHIAUX=GIMSJJHKKXRFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270715 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270715 SCANS=6921 39.022564 39.385021 67.006119 144.900757 68.03717 1073.524048 69.033134 253.487213 73.028534 289.367798 84.031548 724.781982 91.019012 125.745697 111.042549 7500.365723 112.03949 156.918594 168.922791 84.272133 194.940842 290.267609 219.936447 426.679169 237.946884 17619.916016 237.955521 204.17691 237.964935 115.014969 327.553375 10.466429 END IONS BEGIN IONS TITLE=CCMSLIB00016270716 PEPMASS=325.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5722549 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CNc1nc2cc(-n3ccc(=O)cc3)c([N+](=O)[O-])cc2[nH]c1=O INCHI=InChI=1S/C14H8N6O4/c15-7-16-13-14(22)18-10-6-12(20(23)24)11(5-9(10)17-13)19-3-1-8(21)2-4-19/h1-6H,(H,16,17)(H,18,22) INCHIAUX=ADPHGDUUADGFSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270716 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270716 SCANS=6922 41.025337 14.852068 53.002079 27.572252 129.056656 43.252209 155.061035 58.932987 169.064926 41.008106 172.062256 54.629639 180.055923 36.799686 180.059204 42.611279 181.064362 115.60582 184.067505 67.20195 195.057007 67.370201 209.059021 216.049149 220.050919 37.744465 224.074493 58.733906 227.067505 275.606384 228.0755 52.557064 236.069748 229.784943 237.05304 369.468933 251.079819 2336.119629 252.065399 70.976517 253.070465 326.522766 278.06662 77.17057 279.075012 2254.106445 283.043274 72.384613 294.060394 386.897522 294.066254 46.383869 325.068085 1431.174805 326.064026 61.195423 END IONS BEGIN IONS TITLE=CCMSLIB00016270717 PEPMASS=347.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL5722549 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CNc1nc2cc(-n3ccc(=O)cc3)c([N+](=O)[O-])cc2[nH]c1=O INCHI=InChI=1S/C14H8N6O4/c15-7-16-13-14(22)18-10-6-12(20(23)24)11(5-9(10)17-13)19-3-1-8(21)2-4-19/h1-6H,(H,16,17)(H,18,22) INCHIAUX=ADPHGDUUADGFSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270717 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270717 SCANS=6923 24.830582 11.0 25.166679 11.0 26.533657 11.0 28.123049 12.0 38.606766 20.0 39.002029 11.0 50.783646 11.0 52.590233 20.0 80.226967 11.0 90.705414 11.0 94.275986 11.0 95.770233 11.0 101.687256 11.0 117.044952 11.0 123.912376 11.0 139.374359 11.0 151.547943 11.0 157.530014 11.0 159.62648 11.0 160.504761 11.0 167.686935 11.0 169.735107 11.0 174.664932 11.0 194.730301 11.0 231.596069 11.0 243.416794 11.0 245.646851 11.0 245.952194 11.0 247.13591 11.0 251.889282 11.0 259.463348 11.0 276.512817 11.0 302.579437 11.0 314.385437 11.0 327.212372 11.0 332.506592 11.0 347.929016 11.0 369.631683 11.0 373.361176 20.0 378.110474 11.0 415.954285 20.0 432.869263 20.0 434.38681 11.0 452.657379 11.0 456.09903 11.0 477.708862 11.0 489.979889 11.0 507.955841 11.0 515.131348 20.0 515.174133 11.0 575.974487 11.0 584.038757 11.0 589.029236 11.0 612.697327 11.0 626.505371 11.0 652.318726 11.0 661.432068 11.0 697.78717 11.0 722.429199 20.0 725.031921 11.0 729.063538 11.0 738.986572 20.0 741.618958 11.0 751.385681 11.0 767.608276 11.0 772.175415 20.0 786.081299 11.0 792.965759 11.0 800.0401 11.0 800.822205 11.0 836.301086 11.0 838.246216 11.0 839.155884 20.0 846.487793 20.0 858.060608 11.0 926.219971 11.0 941.733032 11.0 958.872314 11.0 958.950134 22.0 961.071899 11.0 967.568359 11.0 1013.056335 11.0 1018.703003 11.0 1019.485168 11.0 1029.136353 20.0 1036.728149 11.0 1051.32312 11.0 1075.126343 11.0 1106.372681 11.0 1131.167847 11.0 1149.497314 11.0 1173.541504 11.0 1205.260376 11.0 1245.858521 11.0 1252.653198 11.0 1262.344116 11.0 1267.572632 11.0 1285.754639 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270718 PEPMASS=353.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL24791029 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)22-6-8-10(19)14(3,15)12(23-8)17-5-4-9(18)16-13(17)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H,16,18,21) INCHIAUX=PBDQVDGZQVOBCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270718 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270718 SCANS=6924 131.645065 10.319507 518.215881 11.902368 1271.08667 12.221874 END IONS BEGIN IONS TITLE=CCMSLIB00016270719 PEPMASS=331.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL24791029 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)22-6-8-10(19)14(3,15)12(23-8)17-5-4-9(18)16-13(17)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H,16,18,21) INCHIAUX=PBDQVDGZQVOBCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270719 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270719 SCANS=6925 29.347261 26.17186 37.010033 39.966331 39.024544 138.787094 41.038456 183.294388 43.054653 818.332764 55.017746 446.908569 70.028816 150.311935 83.049339 102.256592 89.041595 21.049288 97.010483 15.722724 111.044243 43.269638 113.034546 434.287537 219.101273 142.876511 END IONS BEGIN IONS TITLE=CCMSLIB00016270720 PEPMASS=384.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)C(C)(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C17H23N5O4/c1-8-9(6-23)11(26-15(25)17(2,3)4)5-10(8)22-7-19-12-13(22)20-16(18)21-14(12)24/h7,9-11,23H,1,5-6H2,2-4H3,(H3,18,20,21,24) INCHIAUX=FNSQZLWFZNBRAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270720 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270720 SCANS=6926 81.070305 81.926224 174.037506 184.19812 187.006012 10.236206 282.097443 161.269333 282.235626 10.236206 END IONS BEGIN IONS TITLE=CCMSLIB00016270721 PEPMASS=362.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)C(C)(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C17H23N5O4/c1-8-9(6-23)11(26-15(25)17(2,3)4)5-10(8)22-7-19-12-13(22)20-16(18)21-14(12)24/h7,9-11,23H,1,5-6H2,2-4H3,(H3,18,20,21,24) INCHIAUX=FNSQZLWFZNBRAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270721 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270721 SCANS=6927 38.745861 62.964809 39.023544 176.725723 41.038651 537.235779 43.017967 74.623917 51.023449 72.047585 53.038971 873.861938 53.045212 64.966904 55.028957 116.480186 55.054108 63.611874 57.06995 1121.575073 61.520771 48.228447 65.038429 240.813385 65.043671 44.049305 66.045403 309.051727 77.038391 919.852173 77.046944 31.009127 79.031754 43.120083 79.054176 8327.074219 79.063988 40.813931 79.239655 17.005365 80.024826 54.606293 81.051895 46.31879 81.056938 31.644466 81.069962 25951.666016 81.075699 146.852264 81.081718 215.243958 81.212929 22.968184 81.527962 13.882458 82.040199 110.726669 82.056786 41.886269 82.198456 21.17025 85.064835 257.050659 91.054611 1636.244019 95.050468 53.715977 103.075829 417.98056 105.044319 38.244942 107.034958 57.767612 109.050079 448.460205 109.064964 567.63269 110.03492 2948.987793 110.042084 86.340996 134.044113 142.671219 135.029999 7286.964844 135.050476 26.766382 135.487793 20.426529 136.027634 89.097305 152.056778 18005.03125 152.069046 187.192703 152.212448 30.448433 153.041275 321.718872 153.050354 199.725449 153.081177 18.968302 153.439651 24.993155 164.058167 97.741417 242.101151 53.336712 END IONS BEGIN IONS TITLE=CCMSLIB00016270722 PEPMASS=444.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IHVR-19029 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1 INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31) INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270722 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270722 SCANS=6928 25.162966 50.076431 39.023277 149.117386 41.038712 43.660248 42.033562 47.604866 43.238697 32.590038 44.049694 224.602539 55.054306 7484.773926 55.060886 133.980347 56.049408 142.556335 57.033836 96.51564 57.07037 404.897461 60.0443 210.030411 67.057999 80.793831 68.049561 75.099419 69.033752 569.828125 69.070236 77.978088 70.06485 158.022339 72.043625 173.423935 73.027931 34.641045 73.03968 163.897064 74.023582 31.034363 74.062004 36.068382 80.049438 349.892944 81.032867 59.475471 81.069656 429.806824 82.065491 304.555023 83.085419 6619.595703 83.098633 32.243465 84.044189 139.221268 86.059753 144.049622 87.043884 47.68544 94.067764 106.409843 95.050278 40.297901 96.044273 259.474823 96.081009 116.046082 98.058815 123.034637 98.096634 2567.709229 99.0448 113.673195 99.105629 36.48373 100.075623 102.322639 100.10627 79.234749 100.111885 8953.731445 100.124283 99.206131 102.055161 52.931725 108.077843 68.950272 109.101509 37.397717 110.059853 498.054901 110.069908 44.151047 110.096275 66.139214 112.075653 142.22197 112.111946 1108.012085 114.126678 118.753632 116.070351 281.616608 122.095131 114.174934 124.074821 101.528015 126.094131 82.449883 126.126808 36.295139 128.071121 337.552216 136.111206 47.474236 138.125656 42.397243 142.086258 157.281784 142.123169 229.177109 143.117935 47.890972 144.138321 46.572392 146.081268 216.308487 146.085739 51.505219 153.138046 49.700241 155.116638 361.276001 160.096313 52.756527 164.092239 193.867371 166.122711 555.651428 167.152603 32.966038 169.134857 97.930222 178.15976 134.083221 180.137024 113.255066 180.174835 535.327881 182.179489 58.142265 182.190369 7681.993652 183.148834 420.32431 183.202972 76.850342 185.128555 385.624756 192.135666 282.692749 194.134613 30.128428 197.128754 77.401077 197.171906 46.619083 205.132965 67.881729 209.12886 147.5336 209.164978 248.661484 210.148941 196.182724 212.21991 51.65596 223.142288 63.872852 226.167343 34.077698 227.139435 654.750854 227.175964 28.300129 228.157516 265.063263 235.144363 183.925552 235.2164 37.562675 241.226318 308.992157 245.185928 517.837463 246.163879 126.949989 246.169937 907.881714 253.154709 190.135437 253.227753 119.372467 261.23288 122.8713 263.195923 1065.68335 265.221252 146.356293 265.229401 327.664948 271.164642 2571.436279 271.239532 79.75322 279.243744 181.990036 289.175781 2740.561523 289.201691 35.264118 290.170776 54.953793 291.242798 866.474976 292.255493 77.238754 306.197906 58.50721 306.205444 51.917328 309.252777 297.809662 327.264557 2022.756714 335.232361 41.294102 344.259155 28.756128 345.249817 90.478836 345.274567 14774.380859 345.292633 211.946365 347.272156 72.271904 347.278961 32.921764 353.231506 62.675201 353.243591 1540.080078 354.259735 29.626301 362.263458 75.770142 371.253387 2748.969238 388.277588 47.193703 426.330444 77.075249 444.342468 530.859192 END IONS BEGIN IONS TITLE=CCMSLIB00016270723 PEPMASS=466.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=IHVR-19029 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1 INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31) INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270723 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270723 SCANS=6929 367.256897 1340.352173 367.280151 24.853264 367.326691 18.090975 466.30658 33.788467 466.32489 1982.029419 466.350403 25.622744 468.324829 29.820663 END IONS BEGIN IONS TITLE=CCMSLIB00016270724 PEPMASS=411.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-707035 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270724 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270724 SCANS=6930 83.027832 346.604126 83.059029 64.330322 109.044518 27777.023438 109.055405 141.642807 109.059113 88.403252 110.05455 121.138298 110.088287 41.74543 125.070122 98.351051 END IONS BEGIN IONS TITLE=CCMSLIB00016270725 PEPMASS=433.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-707035 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24) INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270725 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270725 SCANS=6931 108.873596 10.866223 244.069672 124.515892 308.031311 3329.212158 308.050873 99.575241 309.024597 59.630016 433.092499 1180.169678 END IONS BEGIN IONS TITLE=CCMSLIB00016270726 PEPMASS=442.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tomeglovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28) INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270726 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270726 SCANS=6932 39.312576 37.84042 42.033592 95.308792 43.054249 45.667229 52.910679 13.372145 53.039333 48.272682 55.054295 1160.883301 55.060074 34.35321 73.064941 4038.48999 73.07402 56.979683 74.075813 37.355007 78.034027 57.713005 79.215034 20.265326 80.049767 495.784637 81.056885 147.215103 83.049332 156.280319 94.067482 27.653233 102.860535 19.350145 106.995399 16.509552 107.060226 9810.076172 107.072075 77.962021 107.086517 19.516277 108.00071 27.396221 108.024841 16.157402 108.059998 178.089203 108.068077 24644.84375 108.081985 135.439316 108.21154 29.341766 108.267509 11.67713 108.282799 11.032146 108.370003 44.823051 108.375977 18.168774 108.429359 27.74762 108.559181 19.579918 108.625832 13.713046 108.682587 15.976444 108.74453 20.971245 109.041176 15.452312 109.051483 350.564575 109.075829 25.024706 109.426933 13.022572 109.821358 10.585875 110.318069 24.58131 115.054794 323.378143 117.059151 53.310383 121.078285 57.438389 128.061127 72.091393 129.069214 349.061707 130.065826 49.949162 131.073166 114.150719 133.082886 15.918501 134.047134 205.666077 134.052704 32.806744 134.095001 80.836281 143.071716 57.377373 143.08551 100.474159 144.080719 153.546082 149.112701 34.43536 154.064667 334.711731 156.080185 2077.487061 156.087845 25.671347 156.095154 36.943974 157.079559 131.705383 161.071991 197.398499 161.106445 295.224457 161.112579 49.771683 169.088104 137.789719 170.095871 2772.517822 170.114197 60.693966 171.10405 3353.733643 171.113983 45.213909 171.123016 57.139824 171.902786 10.025541 172.587128 20.581846 178.110962 179.923782 179.842194 12.717661 185.108734 100.47419 186.091187 196.974854 189.101395 139.963516 189.108124 41.507305 190.069992 19.372173 190.110855 445.424042 207.113708 116.586571 207.998306 19.716316 208.029449 23.994398 208.057205 13.73638 208.109756 47.17128 208.120514 19405.664062 208.13623 44.675159 208.267487 10.340651 208.979446 15.604587 209.840408 11.010466 210.120148 55.871761 221.053604 190.398087 233.106735 57.074924 234.05899 430.071625 236.073929 224.787552 252.06517 75.149345 253.073425 44.418034 263.1409 177.128067 278.166168 354.797302 333.157043 44.965611 337.089294 47.327385 342.128265 149.744278 352.118896 65.878525 368.102692 66.876152 368.112885 14.267905 378.215118 83.766785 396.174133 117.34095 397.174438 28.167015 424.166016 28.025759 427.156403 61.269794 428.160217 39.48489 442.18103 244.305191 442.213257 11.175691 END IONS BEGIN IONS TITLE=CCMSLIB00016270727 PEPMASS=464.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tomeglovir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12 INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28) INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270727 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270727 SCANS=6933 107.060516 27.292923 134.062714 12.651149 193.084595 13.737775 230.100922 27.935932 258.056091 56.932129 278.062347 10.926512 464.15921 118.684532 END IONS BEGIN IONS TITLE=CCMSLIB00016270728 PEPMASS=377.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tecovirimat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25) INCHIAUX=CSKDFZIMJXRJGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270728 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270728 SCANS=6934 62.804768 16.070726 145.025345 495.151276 173.020615 1336.787842 358.686371 10.607073 547.022339 10.392927 962.80603 10.607073 END IONS BEGIN IONS TITLE=CCMSLIB00016270729 PEPMASS=489.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3338005 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1ccc(Oc2cnc(NC(=O)NC3C4COc5c(F)ccc(F)c5C43)cc2)cc1 INCHI=InChI=1S/C22H18F2N4O5S/c23-15-6-7-16(24)21-19(15)18-14(10-32-21)20(18)28-22(29)27-17-8-3-12(9-26-17)33-11-1-4-13(5-2-11)34(25,30)31/h1-9,14,18,20H,10H2,(H2,25,30,31)(H2,26,27,28,29) INCHIAUX=DVOOAPIDOUTYBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270729 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270729 SCANS=6935 44.049938 112.52845 56.049706 2482.114014 56.05724 38.865242 63.985409 40.057697 65.038902 34.20594 67.041801 194.871567 69.056473 28.728769 75.022018 37.612354 79.979195 80.725586 82.052963 28.817495 93.055733 21.54599 94.052605 707.025513 103.052422 56.260712 104.05117 43.586437 107.031334 14.123012 108.044136 91.071472 109.026642 32.190674 109.049294 53.389664 110.047798 53.865326 113.038231 55.932224 115.042625 39.228203 115.054672 210.538788 120.031273 169.394348 127.034515 982.517517 128.049164 84.052162 130.065186 246.215454 131.049301 68.029572 133.044586 2066.301025 136.019852 69.139587 138.984344 58.148609 140.049149 233.398361 142.040344 53.079395 142.047012 143.436569 142.065231 58.8634 143.031296 274.072815 150.070328 76.195374 151.035233 1065.564941 151.044128 20.879288 151.055679 239.115738 153.050705 3344.42749 153.061646 123.49939 155.029053 74.505531 155.060928 345.596405 156.024658 468.112793 156.043228 74.097321 157.076843 201.57193 158.060699 141.057327 161.039642 70.928368 168.044647 274.028931 169.032715 247.219757 169.052002 1560.833862 169.060883 72.43824 170.05426 69.886711 170.070847 17.924162 170.086258 22.5404 178.065186 210.458115 181.046265 5494.714355 181.059235 59.972317 182.05632 16.586679 182.355698 11.157246 183.055313 412.326721 185.064209 40.278439 185.07045 375.89917 186.055389 54.038055 186.078995 814.545593 196.050705 97.99424 196.057846 25.458885 197.831116 14.823861 198.00415 21.252577 198.072662 7696.29541 198.085648 46.670609 198.093491 25.570572 199.305984 17.712688 211.050247 152.300125 227.046265 108.776329 229.06041 49.346478 239.057541 172.24527 240.077835 23.286896 249.033279 456.957184 264.046112 17.706284 266.059296 3568.511719 267.039581 85.646721 267.047058 67.644714 267.055237 120.056686 275.010529 77.274765 275.015747 32.476498 278.095154 20.929701 291.836914 25.074596 291.988098 20.058626 292.021545 58.366627 292.025482 42.514687 292.038971 19978.363281 292.050751 57.140724 292.060577 153.097488 292.99411 18.450716 293.449341 19.540115 293.460052 12.901203 293.522369 13.768761 294.033325 282.415619 294.577911 14.095268 297.790161 14.7841 309.068115 77.398666 321.057007 96.342484 321.06488 171.234055 471.091705 44.094116 472.099976 53.920948 489.102966 1137.636963 489.134583 18.771488 490.113464 26.147934 491.090424 33.23085 END IONS BEGIN IONS TITLE=CCMSLIB00016270731 PEPMASS=503.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Clesacostat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1 INCHI=InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36) INCHIAUX=LXZMHBHEXAELHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270731 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270731 SCANS=6937 53.038307 266.903381 53.065113 10.405218 66.009758 622.768799 79.055901 78.634354 81.033623 1482.688843 81.044968 287.852264 82.065132 127.586517 95.058983 117.094604 109.039604 212.582916 115.05407 227.565231 118.054733 44.207348 119.060287 56.540615 123.055237 488.0 127.053406 321.925598 131.061417 137.203384 133.075409 424.405151 135.091064 381.736908 142.06546 151.135376 145.074341 78.435951 148.038177 187.302887 149.021835 127.450813 149.107544 83.130417 154.06427 376.684235 156.081909 140.552002 159.092606 539.400024 161.069977 447.862274 162.055099 1487.744751 169.075729 39.967335 170.060654 698.067688 171.040222 23.365242 171.092773 289.819336 177.100922 61.43602 187.0625 63.475605 187.08548 59.274673 188.121277 83.122841 198.051056 60.221424 204.110184 80.778336 212.068085 80.379784 215.056274 156.14917 228.063873 341.039673 230.080551 485.229248 236.806961 30.72991 241.070084 56.25877 242.04335 313.165344 246.162888 147.005783 256.060181 1295.61377 285.0867 190.75679 429.152069 117.093315 443.171509 7535.589355 443.190582 77.107643 444.549805 13.801778 453.73819 62.485798 461.181854 8316.571289 461.224182 38.401779 462.818634 22.85927 485.219177 1114.412354 503.206329 265.703278 503.229584 18448.287109 503.257233 125.972626 503.288544 44.936043 503.560242 12.881804 504.887939 31.350668 504.944397 19.242321 505.2565 57.95705 505.356354 22.804604 505.716553 20.134407 505.819 44.636684 507.944305 29.086296 1232.986328 13.801778 END IONS BEGIN IONS TITLE=CCMSLIB00016270732 PEPMASS=431.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ingenol mebutate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3 INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270732 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270732 SCANS=6938 26.909664 10.21761 55.054745 836.08667 128.064865 27.408817 167.086227 159.425156 193.101624 275.494629 201.127441 62.611324 230.124207 70.244011 239.140701 117.969788 END IONS BEGIN IONS TITLE=CCMSLIB00016270733 PEPMASS=397.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C16H24N6O6/c23-6-5-20-1-3-21(4-2-20)16-19-10-13(17-8-18-14(10)27)22(16)15-12(26)11(25)9(7-24)28-15/h8-9,11-12,15,23-26H,1-7H2,(H,17,18,27) INCHIAUX=NSJDMSBFUJXXCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270733 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270733 SCANS=6939 70.065063 505.865845 88.07518 474.925659 100.078087 84.512764 112.075447 76.906006 114.091347 1369.972168 149.084335 96.104225 151.062057 190.993744 164.05777 82.648949 176.056 90.730507 178.071884 1729.338013 204.09024 171.841995 265.140503 11286.225586 265.161255 136.52066 END IONS BEGIN IONS TITLE=CCMSLIB00016270734 PEPMASS=411.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2 INCHI=InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27) INCHIAUX=NFPWPUKNJIRZPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270734 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270734 SCANS=6940 223.091476 67.392845 279.095459 928.781616 279.108276 63.648647 411.140717 44.940693 END IONS BEGIN IONS TITLE=CCMSLIB00016270735 PEPMASS=389.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2 INCHI=InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27) INCHIAUX=NFPWPUKNJIRZPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270735 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270735 SCANS=6941 43.018646 110.794243 55.017975 305.322357 57.033573 636.924866 65.038795 728.277893 69.032784 209.091949 71.012253 159.015335 73.02803 460.39798 85.026863 116.617889 86.035194 81.113106 90.994087 58.278416 91.016426 114.920761 91.034546 42.134586 91.054131 78112.882812 91.065659 1461.090942 91.166435 19.393745 91.33107 194.940491 91.337074 178.128845 91.39679 27.385361 91.690224 14.595737 91.774826 21.075909 91.811707 25.785044 91.841774 34.464424 91.903496 22.522884 91.962006 20.843891 92.026268 23.719336 96.042343 841.444641 98.059456 73.025681 121.038185 147.142838 123.055695 43.794476 124.037743 3375.979736 124.058609 36.518944 136.061768 147.989151 142.050125 161.168015 145.075943 122.508423 149.033081 815.925537 162.040665 239.565689 165.050629 225.388 166.029663 23.750004 166.059692 14456.69043 179.068497 491.125031 187.100113 253.704514 189.111771 323.398529 212.090652 81.585167 215.092026 466.826904 215.111343 69.251999 240.088409 670.592834 256.110382 73.819618 256.937805 25.76585 257.114746 76338.40625 257.134064 1293.634888 257.228088 23.729496 257.578857 77.780357 257.588531 118.722878 258.012085 18.401814 258.355286 29.042028 258.446808 39.518578 258.552246 36.617931 259.1922 33.377846 END IONS BEGIN IONS TITLE=CCMSLIB00016270736 PEPMASS=313.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BCX-1827 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N INCHI=InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19) INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270736 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270736 SCANS=6942 41.038708 517.594788 43.017605 639.544434 43.022869 112.134224 43.029068 394.128632 43.053875 146.421143 44.049267 214.555374 55.054264 3111.368408 57.069839 222.671997 58.065475 2999.748291 59.050415 83.958046 60.044277 4205.870117 60.05547 2857.465576 65.037933 414.20575 67.054077 2052.314209 68.049507 161.246628 69.070015 1120.95459 70.065353 131.744125 72.044174 199.728531 72.079819 294.989105 73.028946 74.733223 77.038422 890.191467 79.054344 4064.547852 80.050674 190.107391 81.069603 1503.787598 82.065193 602.723999 83.049477 645.282654 83.085037 2620.111572 91.053818 1448.489868 93.033005 555.603455 93.069901 3905.621582 95.085327 635.893005 96.043579 200.359039 96.080276 1477.543091 97.064156 338.677002 100.112045 20474.550781 100.122612 111.432053 105.070175 356.616516 107.047058 383.663544 107.085083 3357.616943 109.064064 85.98909 109.100426 198.653534 110.05941 72.332222 111.044197 639.887695 111.079674 436.848969 119.08709 134.602341 121.064148 278.613251 121.100822 812.007568 122.098228 179.711411 123.118088 203.778519 124.075249 720.927429 125.057266 320.961029 125.094948 158.742462 138.088776 228.181198 138.129623 98.388428 139.076477 530.479004 142.086685 234.072128 142.122513 6339.611328 149.132446 4263.664062 150.127533 113.332222 152.106339 173.20134 153.090149 174.747467 159.117859 216.103348 165.114059 80.043625 166.159027 918.234131 177.12767 791.74054 194.153976 2307.655762 195.1371 423.090271 208.170746 1007.802673 208.182053 264.362396 212.164841 4217.160156 212.175385 103.58007 236.163681 345.333893 254.175079 5797.498047 254.184998 857.037537 255.191757 185.137573 295.214508 196.480698 313.222626 3001.995605 END IONS BEGIN IONS TITLE=CCMSLIB00016270737 PEPMASS=407.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isotorabine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17) INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270737 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270737 SCANS=6943 69.033371 170.523773 85.028259 1595.280762 97.028847 351.406311 127.037971 123.34256 190.999908 464.619446 END IONS BEGIN IONS TITLE=CCMSLIB00016270738 PEPMASS=488.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Zotatifin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O INCHI=InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3 INCHIAUX=QYCXWOACFWMQFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270738 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270738 SCANS=6944 41.038689 92.849701 42.033783 634.979309 46.065315 353.717041 55.017601 126.382843 56.049904 362.540039 58.027802 93.373138 58.065006 28027.691406 58.073887 256.726105 58.077641 46.261181 58.554249 41.163898 59.01215 136.958801 59.062626 150.420349 68.012558 56.646652 68.996765 209.127533 69.03315 290.917999 71.071716 96.492416 72.043228 275.297607 77.037712 78.375694 78.03302 107.698212 80.049294 167.243103 81.033134 74.56884 82.028435 2693.799316 83.026009 85.756454 83.048935 549.623352 83.056183 96.951439 84.080643 875.730774 88.075371 82.37915 91.054558 1040.685181 95.035294 74.684608 100.04023 195.474686 100.07431 186.65033 103.053612 377.296051 105.03466 164.681198 106.027809 342.330078 108.043816 145.278503 109.051804 133.744675 110.058754 215.994217 112.039886 377.66983 113.022911 575.931641 114.0541 107.578941 115.037842 151.930237 115.05423 1337.61438 116.04995 413.071777 117.06955 5486.029297 117.08139 62.081253 124.039803 180.018188 126.054604 165.917618 127.038544 87.152603 128.048111 226.075027 128.061523 212.795547 129.069366 1472.80835 130.02832 458.440582 130.0634 57.344143 131.049179 519.74115 131.085037 207.985703 136.039169 2776.151611 136.054428 132.544632 138.055145 2289.003662 140.070679 481.160187 147.081009 82.911171 154.050735 79.193382 155.053329 89.157898 156.065628 1716.116577 159.10228 90.689896 160.112991 269.991608 165.069366 55.06031 168.00296 66.918274 168.052444 81.800194 168.065491 30990.351562 168.08049 365.002411 168.089432 63.231125 169.09314 46.141796 174.127411 91.553635 175.133575 210.010086 178.076492 71.275345 179.052414 141.822296 179.086044 124.728348 180.066605 139.541199 182.044617 1072.647461 192.064529 179.45195 192.070206 48.743999 194.043625 193.581757 204.080353 538.49762 208.059052 91.799248 210.075073 1172.306763 211.072632 82.030602 216.07843 353.661316 219.06694 71.814697 220.053207 96.595795 220.060532 454.471375 227.072891 102.324577 230.092529 62.412071 234.092224 795.642395 238.094299 92.642471 242.098953 397.982758 244.111191 119.039803 250.130722 82.726753 258.087341 167.687378 258.111237 39.271641 266.066193 72.557785 270.091278 804.787903 270.110626 208.739899 282.111206 236.642944 293.094116 96.503227 296.080292 42.96339 297.084137 278.238708 298.108185 53.734356 307.068878 436.323425 309.087433 4059.707764 309.103912 88.262901 309.10672 46.626621 315.145538 129.249054 365.127716 110.196571 367.104828 100.071136 371.134583 44.45557 371.144592 42.296734 382.132141 179.348221 393.123535 98.648941 397.155243 425.639771 407.139191 85.515182 425.148743 695.970154 443.159271 1074.376953 470.211945 207.150604 488.194916 100.255531 488.217834 13571.03418 488.24649 100.596718 END IONS BEGIN IONS TITLE=CCMSLIB00016270739 PEPMASS=545.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=remogliflozin etabonate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3 INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270739 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270739 SCANS=6945 107.047485 80.592163 153.102814 105.200882 257.062286 389.393555 269.128723 24.618055 270.129364 39.336933 289.193237 135.252884 297.124146 54.113323 310.165924 202.228241 311.173462 3989.890625 311.186676 203.557007 473.227814 530.036316 502.192047 121.545982 543.72876 24.094942 545.246216 5572.178223 546.223633 47.638996 546.630676 14.769233 547.265137 69.264008 END IONS BEGIN IONS TITLE=CCMSLIB00016270740 PEPMASS=523.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=remogliflozin etabonate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3 INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270740 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270740 SCANS=6946 31.360147 74.0 33.506554 122.0 39.023289 110.0 41.037376 238.0 42.033916 245.0 43.053993 533.0 43.08564 95.0 43.900803 37.0 52.223732 82.0 54.033588 101.0 56.049339 108.0 57.033096 101.0 57.044403 255.0 63.006847 57.0 68.050804 139.0 69.032516 86.0 69.03904 94.0 77.040047 143.0 81.033142 102.0 84.043762 100.0 85.028603 146.0 87.044807 124.0 90.692818 113.0 92.217331 136.0 95.051643 69.0 98.029907 138.0 107.048576 673.0 107.061523 32.0 110.018219 135.0 110.524551 101.0 110.955925 29.0 111.025421 166.0 111.055092 60517.496094 111.067818 825.0 111.144608 46.0 111.361626 76.0 111.367577 98.0 111.57885 36.0 111.696671 20.0 111.796288 13.0 111.900932 20.0 111.93084 12.0 112.017265 35.0 112.045525 122.0 112.050514 119.0 112.215164 21.0 112.27507 46.0 112.578156 14.0 112.701508 16.0 112.864769 36.0 112.980125 50.0 127.041512 37.0 131.111557 25.0 152.818237 50.0 153.090179 90.0 153.102066 41357.0 153.117386 129.0 153.467407 21.0 153.55304 15.0 153.638687 22.0 153.66983 60.0 153.810043 15.0 153.921097 22.0 153.940582 23.0 153.9776 43.0 154.028275 23.0 154.094559 128.0 154.113724 328.076996 154.254471 17.0 154.328613 23.0 154.476929 21.0 154.795288 32.0 154.859772 76.0 154.865631 26.0 154.904236 33.0 154.9888 33.0 155.047455 21.0 155.677826 24.0 160.786682 37.0 212.92569 74.0 252.793823 84.0 266.243011 71.0 268.24826 83.0 289.042908 38.0 289.138855 84.0 289.190857 23824.0 289.214142 66.0 289.237854 17.0 289.390137 52.0 290.079865 48.0 290.216309 43.0 290.224335 103.0 290.414612 34.243057 290.424896 54.756943 290.807922 57.0 290.973999 30.0 291.47522 15.0 292.033203 14.0 292.116425 45.0 292.994873 14.0 320.352173 26.0 471.47287 13.0 1268.150146 168.0 1268.192627 22.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270741 PEPMASS=320.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chloroquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1 INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270741 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270741 SCANS=6947 38.01474 94.463188 41.039059 730.739624 44.049194 106.061424 56.049824 92.662605 58.065414 933.515808 69.069809 731.456421 71.073196 235.834686 74.096062 494.196472 84.079613 162.049225 86.096474 6445.945801 98.096626 1080.60498 100.112251 108.766937 112.111824 325.334015 140.142303 102.904922 142.159424 3879.976074 143.059677 133.214539 144.069916 425.552399 156.067276 617.466858 163.019226 269.978546 178.028412 171.496841 179.036514 2757.675781 191.037018 1519.335571 205.051834 147.156509 247.099243 10170.169922 247.116104 126.904922 320.189026 236.429794 END IONS BEGIN IONS TITLE=CCMSLIB00016270742 PEPMASS=290.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=XL413 hydrochloride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1nc(C2CCCN2)[nH]c2c1oc1c2cc(Cl)cc1 INCHI=InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19) INCHIAUX=JJWLXRKVUJDJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270742 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270742 SCANS=6948 53.038406 215.918213 56.050514 86.470566 68.049248 565.985535 70.06514 6506.054688 80.04921 245.48175 102.033966 136.543915 110.999863 357.028961 123.000488 776.713013 138.01091 516.511658 150.008835 279.476624 166.005753 467.326599 193.998459 245.102325 203.985016 260.865387 221.011124 3527.0 221.02774 133.869614 258.018402 95.252335 261.042419 689.256531 273.04245 835.612122 291.072083 224.86026 END IONS BEGIN IONS TITLE=CCMSLIB00016270743 PEPMASS=292.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TOYOCAMYCIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 INCHI=InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16) INCHIAUX=XOKJUSAYZUAMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270743 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270743 SCANS=6949 43.018368 213.992172 45.033672 199.195526 55.018528 137.655746 57.03323 580.509583 61.0285 144.918457 64.018417 129.947571 69.033485 274.71521 71.012772 378.154785 73.028244 49.49334 85.029236 117.187691 106.040352 720.020264 116.024269 314.217621 118.040932 359.028381 133.051056 1455.210693 143.035583 6975.251465 143.046432 61.483746 144.030563 105.508347 160.034698 40.93576 160.04213 89.808983 160.061661 36279.195312 160.076675 293.912994 160.237274 49.674862 160.999969 25.300993 161.045197 381.229675 161.055206 377.213745 161.69136 25.234724 END IONS BEGIN IONS TITLE=CCMSLIB00016270744 PEPMASS=366.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HTL9936 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)N1CCCC(N2CCC(C(=O)NC3(C)CCC3)CC2)CC1 INCHI=InChI=1S/C20H35N3O3/c1-3-26-19(25)23-12-4-6-17(9-15-23)22-13-7-16(8-14-22)18(24)21-20(2)10-5-11-20/h16-17H,3-15H2,1-2H3,(H,21,24) INCHIAUX=AQEAWDQQWHVFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270744 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270744 SCANS=6950 39.023365 183.146927 41.038952 417.938507 42.033958 349.013153 44.032436 14.982617 44.049839 9545.387695 44.057484 148.202377 45.046684 56.872704 53.038578 209.982178 55.054447 2256.473633 55.061996 52.954071 56.049526 2400.226807 56.054798 37.898567 57.070408 78.208267 58.065289 423.111664 67.053818 385.89151 68.049789 238.565887 69.069801 2763.813477 69.091431 14.193841 70.065277 1953.225708 71.084732 89.116409 72.048302 11.329732 72.080734 9022.076172 72.091423 105.776306 73.078354 147.352493 74.024406 245.184769 79.05381 665.984253 81.069786 2998.583008 82.028015 87.626602 82.064728 429.96405 84.081032 2466.229736 86.096756 74.320709 88.016335 28.967617 88.039146 11657.976562 88.046516 44.017361 94.064873 376.079651 95.086044 119.959991 96.044647 69.034264 96.080444 1055.121582 97.047485 76.462318 98.096275 23212.125 98.108208 151.744019 98.208809 12.016027 98.765579 10.405972 99.09436 131.225204 102.055511 183.538406 111.09211 158.985321 111.10527 171.470154 112.075615 2760.898926 114.055244 161.111313 116.070419 19221.923828 116.080605 102.953682 116.084435 74.121727 116.597076 19.080402 116.801186 18.436293 117.078316 61.894287 124.07547 1256.038452 124.112679 315.184387 126.091591 82.100594 126.127617 2944.716064 126.141541 14.420349 136.112411 52.532032 140.070312 56.981541 141.091995 29.993824 142.036163 17.620457 142.06546 46.35817 142.086319 14225.769531 142.094879 18.418877 142.098984 165.671127 166.122681 22.063025 170.117676 26793.359375 170.129303 85.176041 170.135666 25.696909 170.846527 41.820396 171.111038 16.152912 197.165085 344.971252 207.149109 59.855629 209.163132 93.977386 280.203796 35.422791 281.185791 1012.019226 294.255402 64.871017 364.254272 100.117813 364.261292 27.457027 366.194794 27.007513 366.275482 7274.158203 366.293274 38.879757 366.29892 71.473396 367.937073 15.525908 368.287903 64.59079 END IONS BEGIN IONS TITLE=CCMSLIB00016270745 PEPMASS=582.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bemnifosbuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30) INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270745 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270745 SCANS=6951 85.045166 73.97567 95.049103 110.026421 113.039856 93.126045 165.086517 234.410477 200.047363 770.040161 295.13147 1865.670532 330.095764 177.970764 376.098328 682.390076 418.143829 152.392441 540.174622 143.966293 582.223877 270.751892 END IONS BEGIN IONS TITLE=CCMSLIB00016270746 PEPMASS=604.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=bemnifosbuvir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30) INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270746 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270746 SCANS=6952 164.07962 45.444565 295.120239 58.745991 295.132294 1262.413452 317.115784 124.211685 604.199097 61.151222 END IONS BEGIN IONS TITLE=CCMSLIB00016270747 PEPMASS=432.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PSI-352938 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOc1c2ncn(C3OC4COP(=O)(OC(C)C)OC4C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C16H23FN5O6P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-29(23,28-11)27-8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21) INCHIAUX=PVRFQJIRERYGTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270747 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270747 SCANS=6954 39.023678 124.170776 53.002281 80.176788 53.039764 74.852371 55.018425 68.703712 55.053852 594.023315 59.029648 1714.083008 64.978859 379.869995 65.038872 3709.185303 71.032806 21.679689 80.973587 737.795166 82.989052 113.136444 83.029831 173.328659 83.049316 1373.805908 85.044868 9623.206055 89.039543 830.541138 93.032974 604.180786 93.046257 13.910477 94.988594 338.976501 98.98436 10554.618164 100.989853 150.423019 104.051033 18.520542 110.034447 653.853394 110.985756 36.817375 111.044289 3845.929932 113.039948 7218.756836 122.98436 1692.768555 134.04686 137.46138 134.07074 68.537445 134.984848 721.6875 135.030441 3078.612305 136.013718 21.920042 140.995422 212.602768 152.056808 20690.626953 152.074387 170.560959 153.04129 185.391785 153.050705 49.740017 163.015274 438.282349 163.062912 313.823242 168.058624 152.371811 174.063614 92.116592 175.049271 87.45134 175.06958 48.273148 176.057709 206.595459 180.087799 21647.287109 180.100388 301.525757 181.063889 18.221743 181.082855 309.524628 181.108276 42.1054 183.020966 42.278435 188.057648 125.277908 191.009735 618.419556 193.05188 18.857021 201.066391 56.483742 202.071838 531.477234 210.077591 232.702423 211.017715 778.76593 216.088409 193.162506 222.067169 248.026352 222.077072 216.523865 230.105316 164.207733 236.095184 575.466919 244.083496 515.420227 260.055267 58.113613 264.08963 857.730957 282.097717 246.686142 282.111938 55.11293 293.122772 22.636053 310.128387 24.712095 320.045441 295.929413 348.076569 199.49617 362.031342 73.602715 362.066254 7091.112793 362.093567 36.855873 363.06485 63.169098 390.081299 110.718849 390.097015 10519.626953 390.116364 22.075665 404.113617 132.145538 432.143921 220.715927 END IONS BEGIN IONS TITLE=CCMSLIB00016270748 PEPMASS=406.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cabotegravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27) INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270748 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270748 SCANS=6955 58.065025 288.507843 70.066338 57.308487 84.044388 36.456863 100.074547 184.928452 100.08007 85.862259 107.028252 47.485153 120.007347 35.251472 122.024719 48.848904 124.041206 32.709576 127.03537 5894.883789 127.042908 42.444496 127.601715 17.815115 136.002686 222.743088 177.02951 36.520752 193.023987 91.684975 235.072235 157.185028 263.066254 3389.273438 281.075134 211.455765 363.114441 91.114807 406.120087 202.842682 END IONS BEGIN IONS TITLE=CCMSLIB00016270749 PEPMASS=428.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cabotegravir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12 INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27) INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270749 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270749 SCANS=6956 257.045502 51.0 257.05307 111.0 285.049683 242.0 351.200684 88.0 428.100952 179.0 1163.171387 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270750 PEPMASS=552.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24) INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270750 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270750 SCANS=6957 113.094559 90.0 174.047043 109.0 286.944092 81.0 338.938721 40.0 352.945282 88.0 354.969025 227.585556 372.806458 30.0 390.99234 163.0 394.963501 53.0 507.046875 69.0 525.061951 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270751 PEPMASS=530.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24) INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270751 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270751 SCANS=6958 39.023678 41.115242 41.038826 635.647095 43.029198 209.944244 43.054203 1459.122314 43.059921 114.539803 45.045399 742.579041 55.017799 58.982037 55.054665 129.103378 57.034187 385.467651 57.070038 998.598755 67.053856 90.002937 69.069824 153.509872 70.028244 169.199677 73.028748 67.8797 75.043808 87.036552 79.029243 55.091854 83.050575 136.268951 85.028206 1354.302124 85.036499 66.190491 85.100845 1998.882568 89.059227 858.288452 90.022141 56.994869 95.085625 609.287964 104.036293 208.776993 107.048111 177.726685 113.096306 1741.810791 116.036934 108.835991 117.032394 128.786148 119.0242 142.580765 119.04686 125.122574 131.048889 358.080322 131.108673 257.191986 134.058899 456.56076 135.068161 129.035583 136.048447 50.019417 143.047943 123.333382 144.044922 182.486893 146.033234 114.880478 146.059448 342.097076 148.075836 116.575195 157.052658 64.429024 158.060837 169.749542 160.060959 232.18605 161.045456 397.077911 161.324097 23.804049 170.046204 158.8004 172.061508 1006.528503 172.07547 155.70015 173.059769 73.779747 184.063324 41.851933 185.070801 83.616402 185.11319 63.213337 186.074738 35.168465 187.050552 62.549961 188.055756 134.977646 201.065292 875.778992 228.064301 110.702232 230.940964 86.91188 260.962921 608.441406 261.947357 172.761169 269.955017 75.911911 271.929871 204.573151 271.965576 62.722984 272.963196 2998.577881 273.958466 66.31517 286.942932 1636.25 287.974609 72.041222 288.958984 404.522919 297.958649 742.635864 297.985626 16.721334 298.941925 122.34861 298.978668 110.65818 299.975372 285.673401 300.937286 48.028278 300.957855 3962.120605 301.948822 67.037216 310.942657 30.010874 311.9758 520.306702 312.95755 57.761089 313.944458 96.699562 313.952179 453.850189 314.970856 29.810358 315.969116 299.992188 316.952759 199.635513 318.964783 51.698162 318.97287 70.327141 325.952515 83.578629 326.962097 140.219147 326.971313 39.060768 327.968872 14594.427734 327.985535 119.381195 328.967468 425.002258 328.995361 41.448578 329.642548 21.016655 330.962708 50.716217 339.96637 79.143166 339.971344 268.022461 342.970093 165.984802 346.115448 48.252735 354.968903 1651.682373 355.966522 18.949053 372.98056 630.895996 390.990509 664.039978 399.990173 330.179474 399.993408 75.517876 418.001251 611.080811 443.059052 55.408344 530.033936 86.547218 530.0896 25046.912109 530.11615 114.484993 530.136292 31.476803 530.18335 18.161051 530.282837 15.770164 530.321533 11.293312 531.059937 29.219282 531.146484 21.56979 532.092529 212.451935 532.563538 21.608252 532.617554 11.784344 END IONS BEGIN IONS TITLE=CCMSLIB00016270753 PEPMASS=578.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Subasumstat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1 INCHI=InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31) INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270753 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270753 SCANS=6960 69.043953 24.825703 69.06929 106.736763 79.054817 369.828491 82.061539 26.673824 94.0411 88.103096 95.02327 125.932716 97.064674 113.814278 122.034859 1834.381348 130.066406 94.608223 131.0737 721.289795 136.05011 91.956726 164.025955 42.323605 166.04335 143.669159 168.038666 98.562843 174.065933 415.33844 182.074631 73.005302 200.08255 162.894714 216.054962 33.102322 385.089752 529.478699 397.094391 95.722328 399.083221 35.176655 411.105316 49.89695 445.125854 60.763634 463.135315 68.409103 481.146637 2995.362305 482.209656 22.327892 483.142914 1479.465332 499.155548 122.312347 500.136963 21.31114 578.131104 553.688477 END IONS BEGIN IONS TITLE=CCMSLIB00016270754 PEPMASS=457.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Delavirdine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Nc1c(N2CCN(C(=O)c3cc4c(ccc(NS(C)(=O)=O)c4)[nH]3)CC2)nccc1 INCHI=InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 INCHIAUX=WHBIGIKBNXZKFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270754 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270754 SCANS=6961 56.051003 50.196487 59.059513 177.314743 70.065613 427.231903 79.037865 79.327408 83.061554 89.994888 87.095619 35.749931 94.051987 108.449913 94.064926 27.202503 108.061775 30.959574 108.068306 52.274376 109.063278 1386.541138 120.055382 459.15744 120.066528 65.123413 120.406807 36.117371 122.070969 448.250336 124.068932 30.247101 130.030457 80.123856 130.05246 3032.928223 134.071396 863.368347 135.078995 2424.747803 135.09343 184.216263 136.086685 2945.932129 138.103561 80.621208 145.07663 96.67794 147.080917 51.168983 148.087234 497.736481 152.119644 228.712631 157.038651 146.949783 158.048294 1925.548706 158.057297 26.297888 162.062897 95.786758 162.069946 64.642487 162.102661 784.806946 164.119263 233.400787 176.116455 306.092926 178.133881 4368.705566 179.1297 1273.446899 179.144348 49.711506 188.081375 119.879082 189.076813 368.140228 201.088409 108.479736 203.092606 87.279686 203.144135 44.977955 204.152206 306.828735 205.10762 530.565552 219.156265 76.958527 219.162964 99.402657 220.181458 37.012875 221.129883 33.978436 221.163696 147.672745 221.175812 14568.810547 221.192627 57.448212 222.189148 71.836609 222.875931 18.059055 230.134506 48.97234 237.033173 2383.168701 239.029099 40.498676 247.155365 1559.714355 247.166428 47.163094 280.076202 142.857895 370.248047 10.115427 378.216003 343.109131 457.202209 318.506866 458.211029 98.629921 465.986816 10.407424 END IONS BEGIN IONS TITLE=CCMSLIB00016270755 PEPMASS=348.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS037480294 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3 INCHIAUX=LHXGKSCZZGJQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270755 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270755 SCANS=6962 65.03894 606.314026 91.054276 25250.345703 91.065651 166.230789 102.890434 10.711019 124.050797 240.688156 216.112869 7579.473145 267.365326 10.711019 881.815247 10.711019 1267.371582 10.288981 END IONS BEGIN IONS TITLE=CCMSLIB00016270757 PEPMASS=385.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Isotorabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17) INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270757 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270757 SCANS=6964 25.042028 10.106339 41.038731 127.114563 43.009411 80.800743 43.018036 3562.379883 53.038277 198.206909 55.029118 303.467194 57.033684 552.984924 61.028351 298.741089 69.033363 3988.829346 69.045784 66.872536 73.02829 446.1828 84.877411 83.046501 85.015961 116.707596 85.028549 39796.976562 85.040558 248.753403 85.29586 64.693092 85.62011 28.672625 85.796852 36.459549 88.200027 45.97847 97.018723 11.53515 97.028343 6540.253418 97.051277 2216.505615 99.000771 3189.986084 99.825714 50.108772 114.011642 698.332642 115.038643 1670.46875 115.046219 104.16748 115.056564 53.54538 115.797958 12.696451 127.039291 1315.352295 141.02272 21463.15625 142.020569 636.251038 157.048065 639.134766 169.017731 43636.25 170.01442 877.548035 217.070892 1207.699219 218.091583 16.996346 END IONS BEGIN IONS TITLE=CCMSLIB00016270758 PEPMASS=430.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD4573 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1 INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30) INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270758 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270758 SCANS=6965 43.0186 155.815353 44.01297 90.663879 53.038422 51.324341 55.046261 25.140755 55.054615 800.063232 56.049435 128.13826 60.044441 389.499786 72.045204 46.844681 79.053413 382.468445 81.069908 3816.205078 83.085449 3641.864258 83.097099 91.681221 84.081078 175.221985 91.053337 146.564774 98.095802 422.775604 108.080841 749.746033 109.064087 495.881989 109.069206 137.631882 114.778206 81.596512 126.072495 75.546043 126.091347 44568.0625 126.103951 399.729858 126.417908 17.950541 126.814445 12.37355 126.825302 16.890884 126.933487 20.290466 126.992027 50.694023 127.015648 26.119818 127.074638 265.253693 127.454254 19.82906 127.53051 36.515995 127.680565 17.763258 127.753067 16.546585 140.106628 328.95163 168.101837 1670.595459 171.069855 80.603523 172.075546 88.652695 207.04306 199.669083 246.078918 53.266529 263.088654 46.126831 263.106354 10496.138672 263.118408 114.063133 264.089874 51.447918 265.103424 2031.311768 273.089172 40.341621 287.107758 62.034561 289.085022 179.386673 305.119904 86.553062 353.155701 248.258789 370.179199 3120.085449 412.189972 978.534973 414.184052 286.223175 430.202271 296.552643 432.194031 101.789612 END IONS BEGIN IONS TITLE=CCMSLIB00016270759 PEPMASS=423.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS037479838 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O INCHI=InChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3 INCHIAUX=RKOYLANGNVFKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270759 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270759 SCANS=6966 42.406147 53.579647 55.05476 760.356201 57.032978 245.44136 65.038528 647.265503 69.033211 1388.88269 69.038879 130.33075 71.049263 1310.878906 76.145805 15.706859 79.053955 1036.261108 81.03299 179.037613 83.048851 766.956848 90.965195 136.075226 91.01619 118.61615 91.028503 95.315262 91.039368 116.462013 91.054428 128214.179688 91.065773 2319.992188 91.316772 15.811947 91.322777 15.706859 91.331261 313.512177 91.337234 257.729645 91.457245 16.744469 91.574326 36.623894 91.643471 30.150442 91.766716 29.293142 91.801933 58.669247 91.815735 11.037611 91.830482 59.09071 91.909546 40.496681 91.920448 18.263275 91.995697 19.623894 92.190178 33.134956 92.198807 47.924778 92.437492 36.631638 92.458054 26.045355 92.540985 24.473452 92.907089 12.443584 99.044495 297.227905 101.059174 1064.647095 107.049049 1393.031616 110.02346 2366.603027 117.070168 664.502197 129.07074 162.038712 131.085281 113.827431 133.065552 356.168152 139.05069 2939.155518 217.097351 10209.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016270760 PEPMASS=508.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABX-1431 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2c(N3CCCC3)cc(C(F)(F)F)cc2)CC1 INCHI=InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2 INCHIAUX=SQZJGTOZFRNWCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270760 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270760 SCANS=6968 109.044426 255.024078 117.057121 1605.113037 166.045898 4590.45166 228.100128 97886.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016270761 PEPMASS=556.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=212631-67-9 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NOCC1CC1)c1cc(Br)c(F)c(F)c1Nc1c(Cl)cc(I)cc1 INCHI=InChI=1S/C17H13BrClF2IN2O2/c18-11-6-10(17(25)24-26-7-8-1-2-8)16(15(21)14(11)20)23-13-4-3-9(22)5-12(13)19/h3-6,8,23H,1-2,7H2,(H,24,25) INCHIAUX=VJNZMSLGVUSPCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270761 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270761 SCANS=6970 23.83794 127.0 37.313717 116.0 38.015427 114.0 39.023323 118.0 46.028091 119.0 53.038513 452.353577 53.041725 159.646423 55.054306 11551.0 55.398682 72.0 112.018967 104.0 129.069458 87.0 146.662735 92.0 195.031982 108.0 211.411163 89.0 231.759918 113.0 233.936035 107.0 248.931198 171.0 264.003021 358.0 276.208679 100.0 290.285828 76.0 307.947205 159.0 309.94696 74.0 318.04837 112.0 322.949219 75.0 322.963348 69.0 329.934601 108.0 333.966858 82.0 334.955536 127.0 335.211426 86.0 338.965851 72.0 340.952484 168.0 341.918823 75.0 342.921295 14886.249023 342.941864 74.0 343.908173 102.0 344.893372 115.0 344.905029 101.0 344.918335 29585.0 344.940155 229.0 344.981812 74.941177 345.909149 191.0 346.932281 147.0 347.59668 97.0 348.980164 66.0 349.017212 209.0 351.001678 96.0 351.011414 592.0 355.925232 400.790955 356.905457 87.0 356.921783 181.0 356.994476 87.0 357.924194 897.936523 359.924225 95.0 359.934326 69.0 359.980072 85.0 360.931305 164.0 361.984833 257.0 363.996613 231.558136 366.959747 74.0 368.924011 103.0 370.933624 249.0 372.937378 119.0 378.014343 129.0 379.006439 114.0 380.020203 90.0 383.939545 372.0 383.955475 114.0 385.92868 163.0 388.916992 85.0 388.950745 333.0 389.939789 103.0 390.902863 325.0 390.947723 241.0 394.328186 83.0 397.9711 555.0 397.984985 96.0 398.010742 84.0 399.980255 133.0 403.954803 105.0 409.990631 78.0 412.985443 124.0 429.860046 74.0 429.996826 79.0 431.855225 93.0 431.982513 69.0 447.854431 121.0 449.857208 134.0 451.723816 103.0 451.860687 69.0 459.858307 108.0 468.86087 66.0 469.824432 1295.0 471.823608 3204.919922 471.844727 111.0 473.818146 900.810364 481.822632 289.0 483.798798 80.0 483.82074 287.904572 488.900757 87.0 490.8974 210.0 490.917023 77.0 496.857666 75.0 497.873444 74.0 497.89447 98.0 503.915833 77.0 505.869141 129.0 506.860535 67.0 506.917114 76.0 507.86438 177.0 507.879395 100.0 523.864319 142.0 525.861694 161.0 553.578186 117.0 599.436829 121.0 602.463074 70.0 626.031433 68.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270762 PEPMASS=311.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MLS001181978 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O INCHI=InChI=1S/C12H18N6O4/c1-17(2)12-16-6-9(13)14-4-15-10(6)18(12)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-21H,3H2,1-2H3,(H2,13,14,15) INCHIAUX=ASFQZUKBYFITHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270762 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270762 SCANS=6971 55.029896 133.551041 71.059967 1639.939697 83.059868 518.876892 85.028328 126.70385 108.055359 1481.140259 125.081741 176.471268 135.054031 699.644958 135.065674 1188.66394 136.06163 2188.251709 137.082336 1144.744263 147.053619 254.764694 152.093002 2746.643555 162.077377 2851.425049 163.086349 73.197433 164.080917 3755.655518 177.089401 431.918152 179.104294 30895.316406 181.266449 60.793098 END IONS BEGIN IONS TITLE=CCMSLIB00016270763 PEPMASS=451.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GW 766994 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1 INCHI=InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29) INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270763 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270763 SCANS=6972 56.049328 1609.19165 58.065067 486.096985 69.032555 87.292969 69.047356 94.851334 70.06472 397.849243 72.045204 188.787186 74.060059 1158.912598 86.059845 3426.052246 88.075897 661.740845 98.060349 1703.550171 100.076347 411.274261 106.064949 3253.373047 106.077286 20.946669 113.070335 179.157867 123.00042 311.827301 125.013443 122.498276 134.059433 5637.345215 141.06514 577.162476 143.07991 345.10434 151.086227 886.06958 158.924835 18.277061 158.954437 25.495533 158.962448 104.893349 158.975876 59479.570312 158.991409 467.883575 159.666199 32.915394 159.878632 18.35968 159.951447 27.164001 160.039261 250.012695 160.146179 43.972431 160.463028 24.01193 160.711136 17.030397 160.973343 16149.040039 161.706955 11.430059 202.014267 79.775513 232.03009 1207.083618 234.025726 166.136887 236.182678 11.395379 239.095413 402.216949 244.030045 283.612946 246.045822 819.754883 248.03804 132.198212 256.026184 410.759918 258.044739 5855.86084 260.041931 1795.42688 273.052368 105.124687 275.057281 125.192596 275.071289 15460.125977 276.090942 102.682343 277.068512 3992.001221 277.088837 63.5285 301.050293 25435.535156 301.070282 65.265572 303.008087 74.297173 303.047333 8022.72998 434.100464 378.725983 436.101685 122.296242 451.129364 821.190002 END IONS BEGIN IONS TITLE=CCMSLIB00016270764 PEPMASS=376.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(CC)CC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C18H25N5O4/c1-4-10(5-2)17(26)27-7-11-9(3)12(6-13(11)24)23-8-20-14-15(23)21-18(19)22-16(14)25/h8,10-13,24H,3-7H2,1-2H3,(H3,19,21,22,25) INCHIAUX=LNELJICXYHORLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270764 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270764 SCANS=6973 38.015766 161.110794 39.023052 740.93811 41.038586 1072.227173 41.044445 220.710266 43.018524 387.484314 43.029198 421.363312 43.05444 6062.529297 47.014347 94.856659 53.038311 1316.005859 53.043457 171.923615 55.028881 300.395538 55.054192 122.172081 57.033012 380.926666 65.038605 4216.083496 65.045425 156.150543 67.054146 248.384949 69.034401 460.631531 71.067627 68.010872 71.085556 9567.810547 71.094925 116.711296 75.044159 155.656372 77.038795 686.909058 79.054016 6478.036621 79.062286 90.289062 80.025558 216.767441 81.069756 15446.114258 81.079033 329.845764 81.691971 14.874383 82.039642 671.255737 83.024155 123.454987 83.036629 96.856712 89.039726 101.71386 90.981239 61.811195 91.02829 93.856331 91.054031 86059.632812 91.065346 1584.318115 91.112114 66.863235 91.141647 82.161377 91.259125 36.806198 91.331139 206.654572 91.33712 180.649536 91.561111 30.774714 91.804855 52.485382 91.876511 21.636072 91.916191 26.972214 91.933426 19.584873 92.137367 32.725552 92.173637 15.187266 92.198746 14.279025 92.220879 32.883408 92.578194 20.679638 94.041199 802.542297 99.078667 344.501953 104.127319 29.571354 107.034836 669.509338 107.049179 150.821594 109.022812 24.31547 109.050949 2992.540039 109.058067 86.81443 109.064682 7266.416504 109.075935 58.31995 109.989151 63.88435 110.034714 22692.181641 110.909111 36.679073 111.029495 149.159882 117.091125 479.300507 128.046402 376.850952 134.046127 1838.588501 134.996933 39.062599 135.01236 32.713554 135.030167 66997.015625 135.284058 13.778844 135.583939 17.095852 135.73082 71.3433 136.026001 16.594582 136.27977 24.964722 151.840683 72.635658 151.921341 13.704856 151.959503 75.493622 152.012222 69.916496 152.019608 38.859116 152.042816 274.154175 152.057236 177306.21875 152.071823 3844.036377 152.164001 18.585295 152.255997 37.310997 152.395325 10.25984 152.404678 51.532269 152.414688 254.188828 152.422379 271.433014 152.630646 37.401558 152.96257 33.750011 153.008423 43.239368 153.040115 4049.623291 153.181671 42.507618 153.318359 37.392014 153.49733 14.587297 153.550735 15.618909 153.619461 23.4641 153.904907 25.7815 154.034225 13.969139 154.067307 46.618996 164.056 116.704277 242.104462 493.13739 260.113098 306.98703 278.124817 664.545349 376.197296 888.230591 END IONS BEGIN IONS TITLE=CCMSLIB00016270765 PEPMASS=398.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(CC)CC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C18H25N5O4/c1-4-10(5-2)17(26)27-7-11-9(3)12(6-13(11)24)23-8-20-14-15(23)21-18(19)22-16(14)25/h8,10-13,24H,3-7H2,1-2H3,(H3,19,21,22,25) INCHIAUX=LNELJICXYHORLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270765 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270765 SCANS=6974 174.038696 339.583679 282.098022 173.73938 398.179993 1202.281372 END IONS BEGIN IONS TITLE=CCMSLIB00016270766 PEPMASS=403.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(2R,3R,5R)-5-[4-amino-5-(benzofuran-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4,4-difluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol [CCS=198.257]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2c(-c3cc4ccccc4o3)cn(C3OC(CO)C(O)C3(F)F)c2ncn1 INCHI=InChI=1S/C19H16F2N4O4/c20-19(21)15(27)13(7-26)29-18(19)25-6-10(14-16(22)23-8-24-17(14)25)12-5-9-3-1-2-4-11(9)28-12/h1-6,8,13,15,18,26-27H,7H2,(H2,22,23,24) INCHIAUX=ZVKWJNRZLQTLAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270766 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270766 SCANS=6975 45.034027 179.653778 51.00378 290.905487 51.022789 75.415581 59.028984 1072.658936 73.029121 118.902374 77.019028 63.635811 79.03524 581.238708 87.024078 1108.144287 89.020813 168.410538 106.039726 189.325073 107.029922 172.527878 115.055145 76.004761 118.065979 62.169926 132.043594 86.254646 152.051102 30.500317 155.049026 131.743683 157.051331 185.046112 158.057602 142.171631 169.07724 73.846703 179.061203 601.18573 180.04245 71.401306 181.078308 101.343498 182.058914 40.412209 196.087677 656.784241 206.071579 637.721497 207.054535 374.34552 207.076889 40.449821 209.071442 266.216034 222.067749 45.98959 223.072342 30.036692 223.097702 1219.477051 225.085144 49.476555 233.05957 120.621521 234.066162 285.934326 250.084229 1337.848389 250.902634 26.425426 251.032913 17.734211 251.066696 29.318287 251.092911 60835.3125 251.105698 32.648205 251.111206 714.626892 251.55423 40.052536 251.563995 25.228949 251.894547 14.612143 251.959885 12.713358 252.03447 66.375557 252.074051 92.413132 252.144882 59.322929 252.391846 10.346618 252.632446 13.646732 252.801224 12.535559 253.011032 12.29562 253.091583 124.671478 253.285538 23.822369 262.08493 19.535181 293.107269 92.025154 313.08667 113.331718 313.092499 217.373978 323.11441 167.946579 343.093292 57.537716 343.101654 66.517632 385.110413 34.44772 403.121521 23372.109375 403.144226 170.027161 403.161896 65.621269 403.442444 41.137123 404.144226 95.784103 404.488464 26.003056 404.506134 10.945526 405.227936 10.810394 405.644104 14.722198 END IONS BEGIN IONS TITLE=CCMSLIB00016270767 PEPMASS=473.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betamethasone phosphate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30) INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270767 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270767 SCANS=6976 55.017582 124.536438 55.053719 199.631638 67.05368 400.372406 69.034088 237.438858 69.070404 136.671356 79.053711 337.12384 80.972549 178.459641 81.069481 281.223175 91.053802 1058.753296 93.069817 539.2677 95.048836 347.256134 95.084877 612.954102 98.983345 1427.510864 105.06987 920.272522 107.084717 1588.525879 109.065041 136.276657 109.100624 605.146912 110.983963 1743.469849 111.044151 81.152122 111.080688 242.155716 111.090981 113.07077 117.070244 367.952087 119.049431 111.309601 119.084747 976.936829 121.06411 2749.283447 121.101051 508.969971 123.080833 282.98764 126.060226 112.100822 129.070343 343.667786 131.084274 602.506165 132.058365 125.881653 133.064819 366.784027 133.100266 472.515381 135.080475 1373.265381 138.97879 308.695404 141.068481 239.314896 143.086472 267.476593 144.05687 149.794571 145.064728 353.271484 145.101074 377.774353 147.080246 3070.966064 149.096375 516.192505 155.084717 214.23497 156.990265 480.430084 157.099503 317.064484 159.080521 1235.095093 161.058868 304.790802 161.075134 89.152809 161.095963 706.48822 163.074677 79.500969 163.111298 71.104553 167.087509 124.069138 169.065247 330.087402 169.100311 170.912399 171.079636 1126.488037 173.09584 684.739136 177.107468 76.394264 183.078293 265.256714 183.115479 223.53569 185.09729 801.110107 187.073975 897.492981 187.111496 302.871521 190.076447 55.585747 196.08577 121.603737 197.096313 500.631134 199.112473 255.81218 201.127914 60.539917 209.095093 286.29834 209.133698 88.650009 211.111053 549.784851 213.12677 491.378448 219.113297 72.732742 221.095047 566.783447 223.1129 674.674744 225.128113 510.438324 227.144135 832.621033 235.112854 716.674316 237.127243 1184.917603 239.106888 688.155579 241.119812 168.159576 243.11676 81.746803 249.128143 469.180939 251.142624 258.762695 253.12117 279.118347 253.158661 354.408691 255.136002 114.60865 258.145721 96.466949 259.111328 249.658386 261.127502 516.88855 263.144897 653.160767 265.123077 131.133392 265.156952 216.69873 267.172729 341.975128 273.16571 90.328224 274.138092 213.024399 275.143585 230.124435 277.121613 270.167694 277.158722 2402.572021 279.183746 53.114407 281.155426 70.731598 286.133484 377.991699 289.159882 205.920868 290.130646 159.141632 291.174469 3039.637207 292.17041 206.973511 293.153107 167.235092 295.15799 59.150028 295.171234 420.930298 299.142059 154.256241 301.158813 1514.808228 301.171814 143.40799 304.144165 75.376076 306.159058 94.884827 307.168274 462.803711 309.173218 92.875587 319.167542 1469.621094 325.179993 63.286045 327.197632 54.639492 337.172089 159.955917 337.18042 247.371414 355.18988 84.032486 END IONS BEGIN IONS TITLE=CCMSLIB00016270768 PEPMASS=538.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4069270 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H28N5O9P/c1-13(2)34-20(30)14(3)26-37(32,36-15-7-5-4-6-8-15)33-11-16-18(28)19(29)22(12-23,35-16)27-10-9-17(24)25-21(27)31/h4-10,13-14,16,18-19,28-29H,11H2,1-3H3,(H,26,32)(H2,24,25,31) INCHIAUX=WTKGJAXZEJWNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270768 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270768 SCANS=6977 44.049911 280.27243 66.033318 124.907883 67.018288 2162.654297 69.044899 444.841705 78.230339 71.80928 79.444717 46.295921 81.046356 215.80751 85.028053 276.422913 94.040039 749.993103 94.907806 23.049726 95.018517 168.619522 95.023872 2249.155273 95.031784 107.055969 96.008888 76.679527 111.842918 77.810745 111.965782 95.239021 112.02401 65.961365 112.050453 98273.101562 112.06324 1482.474609 112.358238 230.214294 112.3647 192.45694 112.588112 11.581506 112.70034 23.693539 112.813461 21.51556 112.95089 10.63766 113.047691 1096.826904 115.054184 261.145203 120.07827 65.843925 121.064636 475.232086 122.02359 7569.467285 124.015739 869.404358 124.052368 435.221375 150.029449 90.709702 152.011673 174.706589 153.011429 15.893741 164.042648 104.466324 165.066833 96.530762 166.060516 1316.372803 169.00354 109.538658 169.006729 221.442383 170.006668 61.812183 174.026917 101.1119 183.021027 183.089615 196.072342 122.909225 200.046967 13459.700195 202.914001 34.948727 205.076462 89.028984 212.04129 56.614376 212.049683 116.474556 216.064789 96.03093 224.067215 223.790894 228.04007 167.376892 229.048645 87.496819 236.052353 108.024773 238.063217 194.480774 246.052689 6955.520508 251.07695 6282.489746 253.02359 47.232162 266.058929 166.921524 269.02301 86.618515 269.050659 77.370651 270.054749 17.724915 276.040894 152.056427 277.023682 73.662041 278.021881 955.176025 288.101501 1490.984253 289.641418 17.729023 321.055573 12.022159 321.063599 3324.747803 321.083435 92.188622 339.076294 747.222534 367.059204 29.850517 385.082214 378.736908 407.070984 85.847176 495.157623 31.088705 END IONS BEGIN IONS TITLE=CCMSLIB00016270769 PEPMASS=573.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-820132 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC INCHI=InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33) INCHIAUX=OYUDYQMFVRHPIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270769 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270769 SCANS=6979 41.039116 64.64257 52.018154 52.313187 53.026356 73.415489 56.012783 256.324493 56.049541 315.0755 58.065769 85.026291 64.978882 108.844009 69.044205 49.811646 70.06514 1375.059814 79.027824 91.050308 80.036858 193.762405 84.044113 212.675217 84.055397 105.469933 91.017235 73.200928 93.010307 69.043144 96.055527 2058.742676 97.039406 353.684753 97.049553 53.267422 98.072739 61.613552 105.009766 100.089287 121.041206 45.700809 122.034492 117.013687 124.087227 127.535843 132.042908 61.504845 136.038574 54.786568 136.045288 36.402309 136.084641 55.962883 137.024063 44.5882 148.038483 104.574989 159.056381 57.157654 160.02652 59.226254 162.055908 39.545399 172.041138 59.34837 179.023117 34.103714 180.076675 609.811462 185.034607 127.831596 187.050156 320.751282 199.049194 35.307137 213.06546 55.128941 214.064178 56.528347 215.046341 278.128143 215.066467 45.152699 231.042755 59.408318 240.036438 33.03611 242.057343 85.08754 242.085342 35.943611 243.039963 111.000679 254.101822 40.343929 257.092834 32.990227 270.08786 247.510773 283.072174 54.259602 285.087585 58.895191 297.099365 45.378391 298.082947 5321.18457 298.097504 81.890335 299.074951 39.892414 301.080078 34.614521 310.084137 66.223846 310.093933 144.63858 316.092255 655.238708 322.120575 55.608524 324.070862 71.444901 326.113434 153.18927 335.087891 101.094719 336.070099 35.02383 338.082153 88.891823 338.089539 560.709045 338.114777 105.963036 339.084106 46.375755 339.141052 80.942711 340.108612 45.400333 340.117706 35.095078 340.129364 11693.423828 340.147675 67.362221 340.15509 65.61338 342.138397 36.074032 352.138641 49.997517 352.143799 125.936974 354.077179 41.09787 354.083588 227.94632 354.091034 67.482872 358.129181 56.421173 358.141815 407.4021 363.123016 70.684761 366.12149 122.106255 367.180267 35.51757 368.161133 173.743088 372.046997 42.209297 377.135284 201.477615 377.150818 51.528709 379.122772 39.331532 380.136169 1643.01416 382.112579 51.9445 393.130676 1532.981201 396.131989 456.290283 397.142731 74.700821 398.150787 69.299904 399.056213 67.621101 399.063263 92.295189 400.04364 244.718735 405.166443 220.63385 408.169006 161.173553 417.166656 65.793983 418.056427 228.398956 419.182343 707.304565 421.156311 87.731628 427.094269 101.195366 429.08075 52.540653 435.177887 4686.531738 435.204376 66.922089 435.214081 36.453972 437.179138 40.305092 439.092316 863.249146 442.09021 334.879639 443.100952 41.993172 446.090759 74.561073 457.102203 3658.725586 457.126312 60.341736 457.134827 37.314224 460.098572 122.66037 463.205811 69.247398 463.212311 262.534027 469.135651 44.018887 469.13974 145.992798 475.112335 952.338501 481.138245 926.027222 482.151855 62.076416 485.134003 2709.949707 488.126648 47.153477 488.133026 209.829971 497.166351 64.945511 497.170563 213.348099 499.149139 4761.34082 501.145844 38.303425 503.14444 1492.806152 504.145844 56.730015 504.161743 59.041454 513.166748 741.727783 514.17627 51.084034 515.166504 45.237194 517.161011 771.625244 518.156311 93.84494 527.18042 8980.459961 527.211243 61.024029 531.17572 348.950592 545.191589 2739.249023 547.194824 44.36393 555.211975 3872.342285 556.232727 69.70372 573.223083 1899.026978 END IONS BEGIN IONS TITLE=CCMSLIB00016270770 PEPMASS=517.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCCC1COc1nc(Oc2ccccc2OS(=O)(=O)F)cc(-n2ccc3cc(F)ccc32)n1 INCHI=InChI=1S/C24H22F2N4O5S/c1-29-11-4-5-18(29)15-33-24-27-22(30-12-10-16-13-17(25)8-9-19(16)30)14-23(28-24)34-20-6-2-3-7-21(20)35-36(26,31)32/h2-3,6-10,12-14,18H,4-5,11,15H2,1H3 INCHIAUX=HQPRSHPIEFQWIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270770 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270770 SCANS=6980 41.039619 72.76841 42.034431 139.583008 44.050255 283.3685 55.054398 848.9599 56.049606 610.857971 67.05555 129.696701 70.065117 8925.753906 70.072594 291.107147 80.047768 42.853935 83.071877 290.078583 90.084457 65.176666 96.080833 1221.279785 96.086327 39.320103 97.920456 92.381721 98.025078 59.401855 98.077095 99.927177 98.084938 121.169174 98.096703 138820.015625 98.108597 3867.627197 98.183197 56.683212 98.188934 33.579288 98.345352 11.125131 98.383987 323.096863 98.39035 296.910645 98.54586 17.311827 98.593475 16.359623 98.714172 21.83882 98.73996 35.367374 98.771393 18.243879 98.783684 27.521093 98.792038 37.0672 98.811302 34.325874 98.817078 20.634829 98.856956 22.423317 98.877373 28.628283 98.890312 24.971529 98.942001 32.048878 99.075348 20.512211 99.093719 212.856277 99.235817 16.159193 99.274689 36.785645 99.296509 19.109329 99.317787 11.730334 99.36673 19.086237 99.415176 11.393682 99.585411 26.987104 99.680786 28.404123 99.717323 13.231507 99.801094 25.056501 END IONS BEGIN IONS TITLE=CCMSLIB00016270771 PEPMASS=599.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1 INCHI=InChI=1S/C31H42N4O8/c32-19-31(35-17-16-24(33)34-30(35)39)26(42-29(38)22-14-8-3-9-15-22)25(41-28(37)21-12-6-2-7-13-21)23(43-31)18-40-27(36)20-10-4-1-5-11-20/h16-17,20-23,25-26H,1-15,18H2,(H2,33,34,39) INCHIAUX=LDMHGZNGHLJRGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270771 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270771 SCANS=6981 39.022911 1028.4104 41.039032 718.411438 53.038986 637.286682 54.042217 203.266083 55.026226 201.725723 55.054726 80378.640625 55.06308 4472.098633 55.097961 204.909729 55.117363 542.71283 55.124317 320.449249 55.269451 314.030579 55.27412 249.134415 67.017776 4016.676758 67.054306 456.823059 69.044525 1004.160767 69.069473 382.480927 79.053902 1555.324463 81.070198 19908.791016 81.0802 286.431427 82.959297 174.745209 82.970146 182.386444 82.989235 309.380219 83.031708 277.628326 83.057091 407.886536 83.062912 311.633942 83.068115 415.379395 83.075203 556.054138 83.086533 771358.625 83.096725 20414.398438 83.13929 312.55957 83.163513 1328.204468 83.17041 787.343018 83.343224 334.929016 83.350075 2629.171631 83.355965 381.654327 93.033257 236.272217 93.06955 842.531494 94.028725 736.856506 94.03981 939.79895 95.023766 2094.546631 95.085304 417.308807 96.045616 205.303894 97.027267 306.868927 99.044487 562.525452 105.071167 485.724396 106.063889 310.632141 107.049408 396.021729 107.084755 681.576965 108.045151 327.229279 109.064384 2022.949829 110.023743 848.922974 110.07151 187.645035 111.080688 13107.359375 111.092484 349.243805 112.033508 381.945587 112.051224 435487.5625 112.063789 25898.201172 112.113091 224.189621 112.141113 1190.077148 112.1492 695.72821 112.357475 1183.217041 112.364204 495.020508 113.04583 526.605835 116.048912 362.118439 119.087296 292.074554 121.101456 785.309814 122.024055 74805.375 122.037064 3252.524902 122.104973 171.938278 122.11879 372.121643 124.039619 1148.915039 129.070435 170.232788 129.09111 2932.293213 131.085464 2100.856201 132.090042 204.483902 134.061783 234.976379 135.07991 574.070862 136.039322 5128.966797 141.070419 608.035522 144.044556 174.747772 145.063889 170.671707 148.037704 423.862915 148.077606 211.14769 148.11232 1453.473022 149.096191 3006.828369 150.053818 192.865982 150.103622 394.871765 158.059967 396.781525 158.096527 973.167297 159.080322 1233.226074 162.05545 1054.319214 169.064545 250.043579 176.070831 253.640686 176.107285 1041.921021 177.090271 1507.544678 177.106049 173.698105 178.091797 198.047226 186.089844 608.382874 187.074524 409.953918 204.102036 2822.172852 205.10611 352.467255 212.058289 370.794342 232.096924 775.266724 250.108215 542.843079 268.118927 185.751434 378.19223 802.022461 488.263489 1207.589722 489.270538 497.586823 END IONS BEGIN IONS TITLE=CCMSLIB00016270772 PEPMASS=338.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ufenamate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3 INCHIAUX=JDLSRXWHEBFHNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270772 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270772 SCANS=6982 41.039474 218.47171 167.072678 1430.382202 195.066406 603.725159 196.055145 132.121704 216.061996 565.455139 244.05011 121.819969 244.058365 652.991943 264.062958 13213.649414 END IONS BEGIN IONS TITLE=CCMSLIB00016270773 PEPMASS=338.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=famotidine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14) INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270773 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270773 SCANS=6983 43.028927 527.151306 44.979591 126.786743 54.034061 1917.225708 68.02523 147.9599 69.0448 394.783081 70.994781 1378.263184 71.060371 9024.307617 71.068695 175.347931 71.839767 20.028471 72.057701 81.05748 85.050194 423.060364 86.005859 717.797913 101.950928 239.094971 102.011795 809.942078 111.000992 175.131363 113.016876 14434.541016 113.029022 125.07077 115.012794 156.925964 133.005692 81.970306 138.01152 6304.891113 138.032013 62.014034 139.020081 199.054153 147.004807 1366.467163 150.034012 72.099075 155.038544 16761.951172 155.053574 79.377441 156.033508 192.174469 157.034821 242.730942 157.054031 80.152512 171.999588 651.920593 188.993546 109.770119 189.026184 22609.703125 189.042282 122.385887 189.763916 10.443903 189.88855 18.48839 189.91832 29.615139 190.290909 15.841079 191.022171 547.43573 259.080933 161.60849 END IONS BEGIN IONS TITLE=CCMSLIB00016270774 PEPMASS=627.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O INCHI=InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34) INCHIAUX=FGHMGRXAHIXTBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270774 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270774 SCANS=6984 43.018768 161.216232 43.054035 68.523293 55.054199 390.823425 57.032993 27.846483 59.047901 31.731798 61.010616 679.74115 71.048439 350.441376 73.065117 1497.962769 83.014282 66.228951 83.04892 667.882996 85.028229 1050.183716 87.044411 160.743271 89.006424 73.26358 91.001099 44.059757 91.008263 22.204763 91.044685 33.016163 91.054276 10463.119141 91.061951 170.069611 91.811653 12.560267 95.049156 46.687805 98.000694 237.137573 99.044098 539.512085 101.059181 591.856567 103.021141 1417.733032 103.676796 12.381771 105.019318 28.192528 106.064087 187.14917 108.080421 162.473434 109.860008 17.077026 110.000351 7122.560059 110.007347 20.777822 110.014442 34.828835 110.03537 39.46331 111.003166 15.52403 111.04409 1561.555542 111.056236 41.818268 112.004578 144.709641 115.057472 52.599583 128.041931 66.60614 129.055038 679.360046 129.067627 28.086174 131.05278 3996.078125 131.06131 90.815186 131.069992 18.306078 131.085632 13.174662 133.049301 195.939514 135.030518 796.971985 143.053421 65.382477 145.066467 149.13736 147.080383 36.778301 152.056625 18081.34375 152.072098 83.63826 152.084427 36.125797 152.776215 19.227438 153.049881 152.184753 153.07431 12.438066 153.262222 19.890081 153.416626 24.55258 160.993835 12.650419 161.00354 52.954903 161.062958 14659.993164 161.074081 30.796587 161.083786 16.185192 162.038925 20.740215 163.058731 555.811218 164.01091 84.053947 186.029526 133.01239 188.047119 5370.987305 189.045227 55.606052 189.060806 25.049417 201.090408 33.128735 208.039185 54.148712 208.084152 61.099281 224.032181 59.27919 229.105667 48.709282 242.056534 766.075745 244.061966 62.223217 280.098755 35.519264 298.073822 31.837673 298.083435 1463.432129 299.093781 39.484516 312.110779 65.72007 316.076965 29.769785 316.094543 9703.133789 316.117859 71.010643 317.120758 25.02561 317.127777 20.288837 317.951996 13.444693 END IONS BEGIN IONS TITLE=CCMSLIB00016270775 PEPMASS=649.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O INCHI=InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34) INCHIAUX=FGHMGRXAHIXTBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270775 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270775 SCANS=6985 73.066429 183.112381 131.052155 153.364868 161.064148 298.809479 169.048126 190.713074 174.036652 362.939789 210.028885 170.746994 320.097778 138.993744 338.079681 348.490112 382.051025 300.611755 489.127625 1319.501465 498.128143 65.494865 649.179016 976.687134 END IONS BEGIN IONS TITLE=CCMSLIB00016270776 PEPMASS=495.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Betamethasone phosphate [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30) INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270776 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270776 SCANS=6986 319.162964 36.440636 397.177734 100.363098 415.191833 70.309654 457.136414 31.151903 495.154419 272.965057 END IONS BEGIN IONS TITLE=CCMSLIB00016270777 PEPMASS=560.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4069270 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H28N5O9P/c1-13(2)34-20(30)14(3)26-37(32,36-15-7-5-4-6-8-15)33-11-16-18(28)19(29)22(12-23,35-16)27-10-9-17(24)25-21(27)31/h4-10,13-14,16,18-19,28-29H,11H2,1-3H3,(H,26,32)(H2,24,25,31) INCHIAUX=WTKGJAXZEJWNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270777 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270777 SCANS=6987 145.996811 243.149796 154.083374 227.549835 188.045792 133.49118 216.039413 68.781471 224.067123 50.359413 310.078827 280.892883 382.100311 203.098969 439.103821 54.290726 448.093872 19.224159 473.082397 105.522675 490.1362 438.487823 533.142029 186.763748 560.153442 109.820045 END IONS BEGIN IONS TITLE=CCMSLIB00016270778 PEPMASS=464.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VE-822 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCc1ccc(-c2noc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)c2)cc1 INCHI=InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27) INCHIAUX=JZCWLJDSIRUGIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270778 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270778 SCANS=6988 102.047264 56.075836 104.048668 103.081947 116.049866 558.900879 129.047043 71.849571 129.057297 1099.966064 129.061737 38.435017 131.047852 264.525787 132.043991 1631.212769 142.053406 228.630829 156.058319 31.683416 157.052963 65.510048 164.017303 293.689026 167.045822 33.130753 169.061966 139.923386 169.067459 96.361809 182.026505 115.631195 182.070938 153.868301 188.027649 39.56155 189.0121 120.33123 234.033371 162.579559 276.082214 57.950542 297.118622 68.125664 325.1091 111.815926 326.11557 3057.618652 327.108673 59.652679 363.087646 69.147285 390.077911 624.841064 391.08609 1259.005981 433.134094 1427.985352 435.125397 128.97406 END IONS BEGIN IONS TITLE=CCMSLIB00016270779 PEPMASS=460.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apixaban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 INCHI=InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32) INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270779 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270779 SCANS=6989 51.023212 115.926796 55.054104 200.125961 64.027031 48.494896 77.038734 3744.503906 77.046967 114.552818 79.054031 445.989441 80.013336 48.485252 82.064339 289.207886 91.054451 88.520592 92.026093 787.479919 94.029686 100.206039 95.049622 179.0047 105.045166 197.063263 106.065819 50.531773 107.049126 1687.917603 108.059792 143.981201 116.050926 69.525558 118.063927 30.826126 122.061729 40.817181 125.060738 262.195343 133.052536 152.95459 134.058884 397.457123 134.06543 48.740604 140.047348 56.263897 142.065308 71.852943 145.064957 158.181229 147.067825 175.901001 156.06781 285.507751 167.058929 161.310013 172.063522 74.682144 172.076477 334.185333 173.106781 38.917469 183.055878 61.703114 184.063919 484.575897 199.08667 3708.421143 200.67717 14.220162 202.110474 125.0401 225.06691 45.883888 226.095901 95.762009 227.078873 74.186508 227.118439 107.326477 238.100311 103.362732 241.051102 60.762802 241.060364 480.027557 282.124451 700.328613 415.173553 142.605164 443.007935 50.212391 443.171173 13523.829102 443.194733 230.091354 443.912872 36.301651 444.127655 68.779869 444.153717 35.200146 444.315918 14.440833 445.155579 17.840969 446.159241 19.224808 460.2005 65.640427 461.161438 30.101974 461.182251 2776.761963 END IONS BEGIN IONS TITLE=CCMSLIB00016270780 PEPMASS=440.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(C)C)C(OC(=O)C(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C20H27N5O5/c1-9(2)18(27)29-7-12-11(5)13(6-14(12)30-19(28)10(3)4)25-8-22-15-16(25)23-20(21)24-17(15)26/h8-10,12-14H,5-7H2,1-4H3,(H3,21,23,24,26) INCHIAUX=DWZVOIJYIGNREB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270780 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270780 SCANS=6990 91.054108 280.343842 174.038101 262.769012 352.129517 67.52047 352.138855 341.993042 440.190308 541.522888 END IONS BEGIN IONS TITLE=CCMSLIB00016270781 PEPMASS=418.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(C)C)C(OC(=O)C(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C20H27N5O5/c1-9(2)18(27)29-7-12-11(5)13(6-14(12)30-19(28)10(3)4)25-8-22-15-16(25)23-20(21)24-17(15)26/h8-10,12-14H,5-7H2,1-4H3,(H3,21,23,24,26) INCHIAUX=DWZVOIJYIGNREB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270781 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270781 SCANS=6991 41.038662 206.201141 43.054211 949.075989 65.038414 3349.798828 79.054001 230.4478 81.069923 571.596802 90.932198 80.63176 91.012283 72.645218 91.035637 110.800041 91.042511 102.095001 91.054344 67812.5625 91.065697 978.822327 91.072395 20.748251 91.331604 71.957916 91.337502 64.717636 91.730545 14.900728 91.888992 38.378429 91.911987 35.828335 92.003593 25.967495 92.36853 20.625504 109.050064 216.020081 109.063583 149.400757 110.034714 2440.993408 110.069534 56.85157 135.030014 6693.453613 135.045349 67.277115 152.056732 17030.478516 152.071259 158.848724 153.041458 337.085144 153.052811 266.552002 164.058853 126.18277 179.108658 50.248184 242.103882 164.101669 END IONS BEGIN IONS TITLE=CCMSLIB00016270782 PEPMASS=534.403 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DROXINAVIR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C INCHI=InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38) INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270782 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270782 SCANS=6992 41.039337 96.525871 42.033749 107.251106 43.038101 66.20343 43.054276 73.252502 44.049892 4451.283691 44.056828 32.251472 57.069584 79.143784 58.064667 121.418571 60.044247 111.738266 68.049118 42.603127 69.069817 697.542175 70.065163 113.583458 71.085983 88.962494 74.06089 71.222656 84.081253 33.292095 85.041344 49.033546 86.086029 93.702522 86.096558 30597.636719 86.107567 241.964127 86.111588 20.123974 86.193596 24.151808 86.90773 11.997598 87.055428 64.556557 87.092903 71.712196 88.039436 173.902466 88.113068 278.097351 91.054314 633.645874 100.112053 1749.391113 101.106613 62.43898 103.053299 111.764984 105.069466 290.784576 114.091011 164.963364 114.127365 465.928223 115.054893 59.294987 117.069901 299.47348 119.084618 212.507446 120.081001 2966.949951 128.063278 56.223797 129.069901 2079.737061 130.123352 53.430744 131.085526 1036.77832 134.09668 717.084412 139.123169 62.349182 141.100922 39.557465 144.094269 77.796844 145.08757 65.234657 146.09581 1452.755005 148.075409 190.817307 153.103424 98.997238 157.133698 7217.965332 157.150681 16.566416 158.13205 156.875763 160.112259 570.90271 164.106689 1372.949341 171.110977 21.107918 184.143677 272.094604 185.128815 638.135559 192.102203 865.187256 202.152893 51.485798 203.141418 315.419403 216.1745 4281.823242 216.183777 91.788597 231.113556 88.950424 232.16806 246.204849 233.201691 544.878357 234.184326 608.827454 251.189835 70.50853 251.211899 11459.841797 251.227722 66.653587 251.235291 13.433083 252.207993 21.951141 252.233521 67.627792 253.21196 68.120995 259.178589 70.198578 261.196442 277.963959 263.139404 138.975021 277.18576 56.012192 277.192596 996.198914 294.218323 89.00296 304.237427 165.175369 317.18634 282.559479 346.283081 172.554092 348.216553 51.623539 348.228851 5664.842285 348.244568 24.741636 348.249725 95.326477 364.295776 1689.739624 374.279266 159.237442 386.281128 410.671539 390.275055 68.361053 417.322357 1987.995972 435.196106 55.863483 435.33313 18145.744141 435.354706 218.467438 436.37439 51.391659 437.234406 31.294678 534.400513 34.583576 END IONS BEGIN IONS TITLE=CCMSLIB00016270783 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214287-88-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21) INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270783 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270783 SCANS=6993 43.018002 48.035992 44.013023 42.109299 53.037941 83.989754 68.994812 128.82431 80.049438 77.628258 126.010178 85.265808 140.049301 70.323914 151.006683 139.884216 155.060043 56.683769 163.018585 47.723278 165.042114 96.743629 166.064789 142.46846 167.072708 163.061066 178.999405 257.009644 188.024811 72.758553 195.049789 45.571323 201.033676 176.045456 204.037521 65.27594 211.087204 46.029797 216.001846 43.101673 216.057724 64.247391 218.024628 190.433456 219.050735 51.899265 222.053467 78.74662 224.010056 55.722736 228.045074 49.342484 228.997375 173.778122 231.03186 457.996918 232.022736 36.527164 235.05838 82.548698 237.01442 106.208138 237.072739 52.733742 244.01416 75.303978 245.046265 323.630249 249.00354 2926.422607 250.02066 57.532513 256.014862 60.331108 263.057343 83.342094 272.045441 116.529602 278.018097 178.934067 280.012207 77.812691 298.025879 257.850861 315.050964 770.903076 END IONS BEGIN IONS TITLE=CCMSLIB00016270784 PEPMASS=542.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Saracatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1 INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270784 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270784 SCANS=6994 42.033707 60.144642 56.050373 72.556023 57.586685 14.47074 58.064678 98.062943 70.064774 1461.644043 84.08065 1763.636597 98.084198 217.565872 98.759262 21.155256 112.099983 152.000153 126.848358 19.652 127.123024 8125.788086 127.136131 34.624866 358.056 23.150736 END IONS BEGIN IONS TITLE=CCMSLIB00016270785 PEPMASS=294.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selgantolimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1 INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20) INCHIAUX=HTCJUBZBSJQWBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270785 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270785 SCANS=6995 34.814167 104.981453 41.57143 27.182608 43.029049 391.246735 45.033363 134.587799 55.054516 544.51886 82.008835 127.900497 84.021408 10.961179 100.019653 68.562485 109.019371 882.591736 111.035255 812.794861 112.018875 73.804047 121.019249 1125.210815 136.030487 7064.749023 138.045944 3086.880615 138.051529 225.842682 139.030899 169.304626 154.041107 1490.205688 163.041412 26055.402344 163.054993 272.957611 164.036896 398.051147 164.051926 174.576447 164.275452 10.284698 164.460693 18.413736 172.37944 16.044235 179.991486 31.175207 180.024597 13.095215 180.068024 68353.679688 180.078186 16.463715 180.083893 642.321228 180.179962 17.810669 180.188858 20.682177 180.457748 116.147469 180.466187 73.510841 180.841339 36.734261 180.876953 32.699841 181.014572 11.414824 181.052841 239.013809 181.193329 20.895117 181.365875 14.900908 181.557144 36.53191 181.743729 23.365116 294.172668 464.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016270786 PEPMASS=321.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABT-107 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=c1cc2c(ccc(-c3nnc(OC4CN5CCC4CC5)cc3)c2)[nH]1 INCHI=InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2 INCHIAUX=LUKNJAQKVPBDSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270786 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270786 SCANS=6996 31.471533 54.520916 39.02317 92.294746 41.038887 132.38942 42.034218 1661.073975 44.049023 105.532036 53.038631 559.878845 54.033405 65.548279 55.054546 1082.697021 56.049416 1444.493042 65.038208 331.348083 67.041 59.408669 67.04834 42.279015 67.055397 337.929169 68.049194 503.925385 68.79493 10.043426 69.06958 58.25676 72.754509 48.44574 77.038834 357.828094 79.054039 1834.879517 80.012962 132.469284 80.04966 622.066223 81.069435 2797.509277 82.064957 4345.776855 83.085449 122.215271 84.080978 139.034302 91.056053 240.118744 93.069893 303.021057 94.064812 277.90979 95.073769 292.846069 106.067123 47.826275 108.080818 315.158325 110.096153 5648.717773 111.09063 63.244427 115.053604 77.356133 116.049103 1412.045776 116.63916 19.326759 118.06369 22.213053 130.062286 90.887085 131.060303 211.896408 132.068726 270.542389 134.060547 189.79483 140.051117 85.143082 143.061279 178.686172 144.054459 268.310394 145.078644 31.455585 154.066101 161.105133 157.074493 129.800781 158.048096 93.553795 167.061172 188.373138 167.075134 153.130859 167.083542 81.208321 169.075943 295.739807 171.056152 129.981552 179.060318 117.494469 184.070847 47.557213 184.08728 155.766571 194.072266 145.502045 196.066742 139.975784 196.07547 703.569519 196.088181 81.99691 196.099167 66.99028 208.091049 42.524033 212.068634 41.335907 212.082138 8602.94043 212.090973 174.474457 212.109222 15.278675 212.998245 24.583754 213.069824 38.780895 213.078964 198.477158 224.082809 1504.634399 226.100433 176.419296 248.116791 125.30072 266.128967 769.470825 266.137817 70.333733 274.133423 70.592018 276.112335 166.030899 276.150024 251.239746 278.124298 141.345581 278.132141 58.132374 293.146057 34.274857 293.173981 152.660553 304.145203 113.274086 321.170746 6134.597656 321.192047 112.354187 END IONS BEGIN IONS TITLE=CCMSLIB00016270787 PEPMASS=520.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tenofovir disoproxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22) INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270787 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270787 SCANS=6997 39.023621 235.551498 41.039104 724.503784 43.054665 1180.609619 43.060246 70.573341 55.055504 59.880413 59.048668 484.052216 64.978821 96.1866 77.733818 44.579056 84.389877 48.487896 94.988274 126.191704 105.010017 179.145645 113.000572 288.688019 121.050781 86.132011 135.053421 82.092621 136.062103 2048.354248 148.062424 264.445007 153.03064 258.018219 159.066315 934.561523 161.083359 75.82856 176.093231 12772.749023 176.107208 99.816505 176.123779 12.11367 177.088455 46.073143 177.107208 40.332626 178.519135 17.468037 188.093552 414.057922 206.092346 135.636703 206.103821 6234.331543 207.51004 11.014709 207.933762 13.308322 212.03186 38.315681 240.046066 47.063885 240.064392 1503.11438 248.153198 78.943733 252.064163 347.13623 270.075073 38411.4375 270.095337 221.869278 270.212463 16.471916 270.738281 32.238598 270.916656 14.918449 271.384399 16.226004 271.458923 17.3057 282.072449 446.770874 282.078308 60.059853 282.11084 291.871704 287.9823 47.045246 288.024078 34.836212 288.085907 18991.554688 288.106445 110.424644 289.10434 21.015726 289.355713 23.443703 300.08548 4046.446045 301.080627 105.616714 312.122803 1363.765015 330.132446 684.270935 344.075806 1235.776855 345.074219 69.547279 374.12558 44.074036 386.12204 370.307312 404.134033 156.877045 416.133667 70.488983 446.181244 113.461067 520.18158 411.876862 END IONS BEGIN IONS TITLE=CCMSLIB00016270788 PEPMASS=532.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Presatovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1 INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3 INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270788 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270788 SCANS=6998 84.080551 504.530792 134.070312 15.037957 135.077438 76.08403 154.00444 206.423645 192.136734 43.868652 214.12233 44.897556 231.982895 129.71521 232.156464 57.57753 240.13707 167.787308 253.144608 25.730444 257.164001 457.175842 270.171051 1284.385132 270.184387 113.752426 283.178528 138.180542 284.186157 1571.971069 284.203796 29.388933 299.197906 190.700912 301.213318 1343.820679 302.220673 24.649071 327.189575 54.501621 454.209229 16.539618 454.215912 65.678551 532.169617 61.158527 532.189514 4394.464355 532.217407 30.773623 534.185791 1945.883179 535.868713 21.899681 END IONS BEGIN IONS TITLE=CCMSLIB00016270789 PEPMASS=434.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL288920 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31) INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270789 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270789 SCANS=6999 65.038742 15.92168 91.054306 1010.659241 91.057739 24.328867 91.063934 10.592384 174.09137 68.070549 END IONS BEGIN IONS TITLE=CCMSLIB00016270791 PEPMASS=391.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Regadenoson [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)nc1 INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21) INCHIAUX=LZPZPHGJDAGEJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270791 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270791 SCANS=7001 43.01701 191.834839 55.018314 806.981812 57.033653 2434.554443 58.028816 777.383301 59.061329 27.571842 61.028519 323.446594 69.033432 1031.837646 70.028404 60.926048 71.012115 1243.599609 73.028175 950.369141 82.028618 2878.444824 83.060539 749.465515 85.028229 634.707825 95.024399 1007.638733 97.028206 450.14328 103.038429 120.349869 109.040192 553.802551 109.050949 141.698898 115.039833 459.030243 126.06591 1073.92395 134.045929 9859.167969 135.029526 459.201935 152.056396 1039.978027 161.057632 1001.717834 174.076813 276.12323 177.050964 332.511719 178.085037 116.831863 185.057907 664.279175 190.083847 821.102966 201.051987 694.250427 202.083389 3275.977051 210.050552 83.966202 228.063202 5893.041016 242.076935 808.816162 259.093628 31.438713 259.105377 42199.578125 259.123901 43.938835 259.312561 42.543118 260.318634 15.691305 261.099701 62.199062 END IONS BEGIN IONS TITLE=CCMSLIB00016270792 PEPMASS=522.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Historphin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34) INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270792 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270792 SCANS=7002 81.018448 29.3881 186.931183 25.432011 240.043076 29.609865 359.133057 46.547646 415.147797 149.875687 419.170868 39.962868 448.166046 47.978992 465.173096 583.478149 522.195801 2019.162598 END IONS BEGIN IONS TITLE=CCMSLIB00016270793 PEPMASS=500.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Historphin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34) INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270793 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270793 SCANS=7003 76.038765 236.155975 91.054237 1367.047729 103.054626 284.779266 119.048859 883.03772 120.080551 11931.810547 133.061508 738.520264 136.075729 5345.302734 148.075638 334.062714 177.101669 1360.681274 193.095444 606.040405 205.097672 1186.050903 221.091339 1078.678467 262.118591 302.552277 290.109436 93.763924 END IONS BEGIN IONS TITLE=CCMSLIB00016270794 PEPMASS=375.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C15H20N4O6/c1-14(2,3)12(22)24-6-8-10(20)11(21)15(7-16,25-8)19-5-4-9(17)18-13(19)23/h4-5,8,10-11,20-21H,6H2,1-3H3,(H2,17,18,23) INCHIAUX=LQMXUPHAIKGUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270794 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270794 SCANS=7004 85.028687 74.214767 112.050209 162.877762 134.032166 77.52285 END IONS BEGIN IONS TITLE=CCMSLIB00016270795 PEPMASS=444.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LXE408 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5c(C)cccn5)cnc4n3)c(F)cc2)o1 INCHI=InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32) INCHIAUX=GNVVPYCWVLCWKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270795 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270795 SCANS=7005 42.034325 391.270569 44.049435 299.294525 55.018276 77.740639 68.04953 3034.751953 68.058357 89.948578 70.065643 190.882858 83.011986 101.222481 91.054665 71.610374 92.049255 140.089691 96.044289 4218.460449 96.053986 102.444183 98.060143 2351.637695 116.048813 506.80069 118.064362 588.004578 118.072296 113.055756 123.035759 40.923393 124.039124 998.097717 129.057297 26.998363 130.06575 35.42094 131.05954 84.527184 133.075348 29.799854 137.058914 21.495775 142.051743 143.425781 143.060074 617.229431 144.044434 13.196158 145.07457 32.143906 146.039612 53.348011 155.057709 24.312281 155.061295 53.561649 157.063354 42.250214 170.071442 170.063904 185.080612 62.60714 304.099121 104.535889 319.10907 358.770905 321.126801 413.097565 322.106049 10.958659 322.112061 125.922554 331.109497 551.890991 332.116089 43.106728 345.126068 509.060852 347.097412 22.912237 347.105316 2880.977295 347.116821 57.599316 347.146484 74.810097 348.08609 11.570621 348.09964 91.011749 357.127014 70.128242 375.137695 62.949043 385.116821 44.87188 385.122986 12.718454 403.131317 460.832214 424.147339 49.288967 426.152191 73.625237 443.934753 25.465662 444.103516 47.965103 444.158356 14189.938477 444.181244 136.664597 444.189728 18.922817 444.221863 21.112997 444.256927 16.768726 446.385681 12.92857 446.531311 11.215579 END IONS BEGIN IONS TITLE=CCMSLIB00016270796 PEPMASS=603.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1355050-11-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31) INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270796 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270796 SCANS=7006 38.014969 35.268532 39.023045 107.023903 41.038807 291.031494 43.017658 75.037567 43.054287 646.722656 44.049709 4357.22998 45.034843 79.706848 46.037331 36.727077 55.017879 78.04512 57.06971 465.466431 67.017838 937.732605 67.025589 40.686085 73.028465 122.928947 73.040985 34.501137 77.038277 108.052025 80.049614 198.766006 85.101608 579.820801 85.110023 38.776455 90.054657 575.972961 93.070938 24.212542 95.048866 391.984467 98.059799 499.530029 98.067162 33.65765 103.054085 299.099152 105.045067 131.395782 106.004318 355.491425 119.060127 26.979015 120.063744 27.154512 120.080734 349.998047 121.064575 1196.077393 124.015633 230.022812 130.039536 52.614506 131.049652 175.472519 131.06134 29.093901 133.040497 48.591434 134.001266 70.439064 135.066574 1123.046509 135.0811 28.034184 146.071243 140.629211 147.044128 29.606146 147.066193 2914.576904 147.079071 56.236687 152.010956 56.36639 158.035385 43.730358 159.054138 28.262672 159.067627 109.883957 160.048218 28.604404 161.045181 123.71991 161.05188 29.04162 162.076279 28.827419 165.008469 269.372192 168.054596 32.810127 172.06192 154.918182 173.068848 133.845276 173.081406 534.261292 173.091949 53.900871 174.031265 62.860241 174.067429 63.727772 174.078751 172.781921 174.148132 97.894783 175.014084 49.297859 175.061615 1763.706909 176.020935 37.655487 178.026688 284.252655 182.037079 328.042664 183.020386 558.482971 186.0793 44.902763 187.047928 61.665359 191.057175 32.664768 196.036865 182.137329 199.015198 107.53141 199.870621 43.391148 200.047241 32888.226562 200.063675 229.221558 200.070084 30.028214 201.001907 24.894596 201.03154 138.489319 201.059998 77.117752 201.076553 314.608368 201.093597 36.382603 202.047302 59.771111 202.072418 8072.205566 202.081802 104.144012 203.067245 122.027 210.031601 55.581879 211.015045 136.829819 213.041565 87.53315 214.073242 90.388962 224.031647 48.40498 228.042068 277.135681 228.088135 121.394707 229.026428 1751.346313 229.07196 8609.359375 229.084839 62.486675 229.097565 76.969521 230.024185 72.043388 230.035477 40.666004 230.062943 101.581871 230.069611 138.870056 238.07077 35.981682 239.077484 35.658871 246.052658 5156.271484 246.068085 29.259851 246.07547 33.666985 254.057953 2246.898193 254.072311 97.352165 256.083038 649.314209 272.068726 12589.28418 272.087463 144.43129 273.083832 89.367279 274.093903 2707.473877 275.091827 31.886232 282.048981 73.182137 300.06311 1388.57666 300.076721 47.2995 318.073914 4033.628662 318.092255 64.112289 318.11145 23.973478 330.147003 38.393124 384.156281 52.593323 385.164307 37.701458 402.164825 28.000397 402.171143 151.051346 403.169434 40.636684 430.089813 98.429131 489.076385 53.736191 503.125244 28.228514 558.233154 34.681965 END IONS BEGIN IONS TITLE=CCMSLIB00016270797 PEPMASS=482.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)CC(C)C)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C23H33N5O5/c1-5-6-7-8-18(29)33-17-10-16(14(4)15(17)11-32-19(30)9-13(2)3)28-12-25-20-21(28)26-23(24)27-22(20)31/h12-13,15-17H,4-11H2,1-3H3,(H3,24,26,27,31) INCHIAUX=QNNLWZTXISZHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270797 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270797 SCANS=7007 20.79401 11.0 40.600906 11.0 59.163975 11.0 69.594841 11.0 72.796394 11.0 91.052238 212.0 94.712105 11.0 137.054688 92.0 139.711502 11.0 188.714539 11.0 188.800842 11.0 189.751587 11.0 220.828888 11.0 220.87558 20.0 264.087128 78.0 366.153473 283.0 382.178955 44.0 473.877167 11.0 482.237823 122.0 547.380371 11.0 582.617859 11.0 628.997986 11.0 718.287476 11.0 798.270386 11.0 841.584412 11.0 992.631226 11.0 1049.334473 11.0 1091.800049 11.0 1160.670776 11.0 1190.590088 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270798 PEPMASS=460.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)CC(C)C)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C23H33N5O5/c1-5-6-7-8-18(29)33-17-10-16(14(4)15(17)11-32-19(30)9-13(2)3)28-12-25-20-21(28)26-23(24)27-22(20)31/h12-13,15-17H,4-11H2,1-3H3,(H3,24,26,27,31) INCHIAUX=QNNLWZTXISZHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270798 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270798 SCANS=7008 20.598948 94.0 21.077148 117.0 23.966156 83.0 29.290752 12.0 30.842514 23.0 32.065964 88.0 36.695564 31.0 38.009613 11.0 38.015423 100.0 41.038734 289.0 43.055782 143.0 43.789558 136.0 51.023109 94.0 55.195477 74.0 55.436108 146.0 56.356705 89.0 57.05331 110.0 57.069546 2498.0 57.971634 11.0 64.347923 45.0 65.038139 2018.243286 70.084427 86.0 71.085808 454.0 73.134476 160.0 73.197617 129.0 74.307686 153.0 78.902634 64.0 79.053383 75.0 81.069885 645.15863 82.490288 11.0 82.751541 30.0 85.064575 580.0 85.262016 100.0 85.89695 36.0 90.990799 53.0 91.016273 108.0 91.040245 34.0 91.053986 54770.003906 91.05954 209.567627 91.065895 869.427063 91.331207 108.0 91.33667 108.0 91.491882 40.0 91.556488 32.0 91.601578 66.0 91.636154 23.0 91.678261 21.0 91.702324 55.0 91.824188 24.0 91.974754 44.0 92.010902 72.0 92.077202 31.0 92.390945 55.0 92.499672 30.0 92.508736 45.0 92.517799 59.0 92.638695 45.0 92.762695 22.0 92.833809 50.0 92.892838 15.0 92.947334 11.0 94.273933 26.0 99.079788 314.0 105.068863 93.0 107.035629 105.0 109.049156 153.0 109.064018 688.0 110.034126 1503.0 110.041389 140.0 111.268936 42.0 126.318634 11.0 128.474258 11.0 132.608597 11.0 135.029739 4151.765137 135.913406 26.0 136.028793 87.0 136.701889 54.0 138.128754 55.0 151.955612 53.0 152.048737 95.78492 152.056595 17279.214844 152.071808 84.0 152.463287 33.0 152.732971 37.0 153.04068 173.0 153.483124 12.0 153.833572 12.0 153.847198 21.0 155.13562 28.0 164.055511 85.0 205.792603 11.0 207.047226 11.0 260.112915 57.0 287.935974 11.0 344.173523 101.0 345.170746 78.0 415.690369 11.0 458.805054 11.0 486.500885 11.0 499.459045 11.0 501.271851 11.0 678.708191 11.0 1029.445312 11.0 1062.64502 11.0 1214.565308 84.0 1230.286743 119.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270799 PEPMASS=359.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ENVIROXIME [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)S(=O)(=O)n1c(N)nc2c1cc(C(=NO)c1ccccc1)cc2 INCHI=InChI=1S/C17H18N4O3S/c1-11(2)25(23,24)21-15-10-13(8-9-14(15)19-17(21)18)16(20-22)12-6-4-3-5-7-12/h3-11,22H,1-2H3,(H2,18,19) INCHIAUX=IWKXBHQELWQLHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270799 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270799 SCANS=7009 39.023849 213.801025 41.038322 224.287949 43.054459 407.878387 50.015228 141.197815 51.022858 800.511841 77.038429 5876.246582 77.044975 141.742416 78.037445 154.164078 95.048126 191.737183 105.0345 113.714165 105.04464 3895.092285 105.064583 22.623653 115.052338 153.099594 120.054993 52.442173 132.055969 2404.64917 132.069717 26.186295 133.063461 19058.0 133.073471 128.174011 133.194153 27.747509 133.864212 36.846352 134.029831 10.361682 134.070251 558.551392 134.080536 30.234003 142.066025 64.320862 143.072723 146.254517 148.049988 29.822535 149.059708 339.847229 158.059479 383.602875 158.071381 88.149719 159.066925 1325.487061 175.110489 437.995575 181.074844 76.56575 184.086975 1071.632935 185.088318 54.165863 193.07666 242.886017 220.089127 78.913658 223.11438 79.434509 224.103134 85.388382 235.097763 12497.131836 235.11586 137.251556 236.090286 16.421814 238.311142 37.081593 251.090927 158.957947 252.100327 378.128693 253.108322 9585.008789 261.111603 145.469513 262.121155 342.431549 277.145752 312.390533 295.15271 162.322128 END IONS BEGIN IONS TITLE=CCMSLIB00016270800 PEPMASS=562.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SE 063 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1 INCHI=InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37) INCHIAUX=QQBJVZITBVPJOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270800 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270800 SCANS=7010 106.065193 2138.39624 120.081055 213.151016 131.06041 3027.071289 236.115265 301.702515 432.225891 273.284088 END IONS BEGIN IONS TITLE=CCMSLIB00016270801 PEPMASS=509.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Morphothiadin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1 INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26) INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270801 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270801 SCANS=7011 44.049805 131.912064 56.049515 846.197937 56.057999 104.843063 70.064896 2046.623657 72.08036 633.954651 84.044464 147.558762 85.052979 231.589111 98.060028 1187.057861 100.075638 44558.519531 100.086136 471.57254 101.072479 244.109222 111.001732 335.530762 134.05159 100.294167 149.070755 184.461746 160.056396 157.245651 161.063629 181.225159 176.048691 63.558754 177.065018 161.941635 178.044754 96.912064 188.048248 453.062531 188.954865 139.255524 198.113556 90.588326 204.044846 1243.009033 204.05899 91.244873 220.017426 4198.790527 262.065582 106.431389 297.035645 348.44281 308.009491 317.714661 310.006409 150.617905 325.954437 97.852921 327.030365 113.028793 332.996765 39.960567 347.956329 567.663452 349.957428 509.276794 349.975586 256.004639 354.014923 84.520103 377.968628 503.777191 378.00473 142.392746 382.044373 962.966614 384.042603 198.420746 393.964966 1811.825562 395.963013 689.087402 413.120453 90.892349 418.000366 306.197144 421.995575 1715.38623 423.996338 636.674316 445.01889 77.274445 445.996948 193.089508 463.023682 1227.560791 465.020081 629.602661 510.069611 219.999222 511.066498 759.308472 END IONS BEGIN IONS TITLE=CCMSLIB00016270802 PEPMASS=405.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ozanimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CCC(NCCO)c4ccc3)no2)cc1 INCHI=InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3 INCHIAUX=XRVDGNKRPOAQTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270802 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270802 SCANS=7012 44.049812 339.981049 44.052784 76.348793 62.060112 1686.337402 63.018024 15.375587 63.023838 326.398132 90.033623 1599.544312 96.007439 50.283791 110.031219 48.817276 115.053528 199.937134 118.028801 2177.675781 128.049835 182.93541 130.065674 129.687088 136.038788 86.915306 140.049255 357.615082 146.023483 17887.691406 146.034149 892.374573 146.047012 45.197044 146.958511 12.071167 147.212692 11.32938 147.973175 16.141693 157.076553 644.578613 302.091156 1195.178589 END IONS BEGIN IONS TITLE=CCMSLIB00016270803 PEPMASS=594.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1 INCHI=InChI=1S/C25H32N5O10P/c1-15(2)36-22(31)16(3)29-41(34,40-17-9-7-6-8-10-17)35-13-18-20-21(39-24(4,5)38-20)25(14-26,37-18)30-12-11-19(28-33)27-23(30)32/h6-12,15-16,18,20-21,33H,13H2,1-5H3,(H,29,34)(H,27,28,32) INCHIAUX=TXBPDBOLAXPWAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270803 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270803 SCANS=7013 39.0229 126.978691 43.018456 171.635956 44.049538 148.708893 55.017715 502.238068 56.05027 53.535572 59.049538 198.801437 66.033936 36.084026 67.017609 706.442017 69.008217 47.982361 69.033005 65.371063 69.045097 291.003448 79.053589 283.576324 80.0495 499.088531 80.061089 71.848457 81.033951 58.214718 81.044106 130.717422 82.027092 37.434593 82.039856 108.993515 82.066261 95.802643 83.022614 86.390366 83.061882 57.022106 85.029015 130.005798 92.049995 357.04895 93.042984 57.544807 94.0271 104.697258 94.039825 130.7733 95.012146 74.82428 97.066093 137.281937 97.079376 69.994728 98.058891 79.564659 104.050026 93.824066 105.043182 108.792519 106.0056 99.705681 106.064484 80.208862 107.047356 272.71344 108.019348 57.180691 108.043121 109.745583 108.056885 458.981232 109.027222 119.173332 110.025391 51.700241 110.034966 282.812286 110.060036 205.332275 110.095299 30.490156 112.050903 35.651756 120.044487 40.172062 120.051987 36.694664 121.039757 123.832733 121.065773 87.94519 122.013992 53.070103 122.023544 2197.960693 124.015541 175.350906 125.072083 51.299026 126.054855 62.767139 127.039406 53.69162 128.045792 3155.217773 128.058289 97.963181 132.056763 112.022423 133.039185 69.94207 134.023911 1382.93103 134.061615 249.632767 134.068649 47.778477 135.021393 50.226967 135.042191 178.260895 135.053482 32.052486 135.056732 83.194519 137.046143 150.421402 143.067764 44.232201 146.07135 66.116058 147.029358 47.262581 148.048126 79.982758 152.070587 60.220535 153.055511 72.201195 160.050842 50.01355 162.054962 3769.545654 163.063934 29.418348 164.044022 545.771179 166.059464 43.560459 175.01474 82.511909 177.040298 80.247086 178.062576 200.500732 180.064194 53.813343 182.045868 43.891708 182.056061 6233.190918 184.015778 71.656883 194.057205 38.69297 200.047211 3282.743164 200.066666 33.843418 201.045151 63.265675 201.058838 46.741493 203.056076 68.891884 204.101242 65.31855 218.091797 96.860268 222.052628 284.720337 228.041443 115.723595 231.051086 471.070984 236.105011 95.068962 246.053421 855.223022 246.068832 64.963249 249.051849 46.2449 249.062149 978.933105 256.097931 334.529114 256.116089 34.133644 278.017548 54.252491 280.094391 130.41066 284.042236 175.307541 288.097473 110.412285 289.093231 878.580688 307.083862 70.618202 307.104065 13663.78125 307.121399 88.797798 309.116455 33.138573 312.063416 46.559395 318.052246 779.773743 321.062286 244.002991 336.058838 72.143608 336.065552 74.821732 339.076233 57.702663 361.092468 97.656212 367.065277 179.897171 370.107391 56.542751 372.075836 47.323795 379.106506 470.336487 405.059357 74.913757 423.06842 36.36145 425.112427 874.095703 436.087646 69.706894 436.093231 27.884794 494.108215 202.063995 536.152771 287.18924 END IONS BEGIN IONS TITLE=CCMSLIB00016270804 PEPMASS=645.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-7295 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1 INCHI=InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41) INCHIAUX=MAQDQJWCSSCURR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270804 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270804 SCANS=7014 107.04924 95.634605 252.062134 23.221354 348.071503 133.008011 348.084106 8474.360352 348.114929 57.172794 453.128662 71.614975 453.140686 1031.312378 END IONS BEGIN IONS TITLE=CCMSLIB00016270805 PEPMASS=520.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dabrafenib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1 INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29) INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270805 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270805 SCANS=7015 240.049011 185.019852 241.055481 102.555054 286.056183 700.909424 292.078278 800.983765 296.109497 781.212585 307.10141 68553.953125 307.122192 995.626648 308.091553 342.903137 308.444702 32.289711 316.114746 155.689529 322.11145 631.383179 323.11911 3179.663574 327.110107 592.081238 339.11499 20.178699 342.118652 569.943176 343.125763 6754.440918 441.132843 104.176895 456.147064 354.468597 519.940796 34.889893 520.108521 24645.691406 521.137695 54.268387 521.210022 64.821297 END IONS BEGIN IONS TITLE=CCMSLIB00016270806 PEPMASS=309.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(n2ccc(NC3CC3)nc2=O)OC(CO)C(O)C1O INCHI=InChI=1S/C13H16N4O5/c14-6-13(11(20)10(19)8(5-18)22-13)17-4-3-9(16-12(17)21)15-7-1-2-7/h3-4,7-8,10-11,18-20H,1-2,5H2,(H,15,16,21) INCHIAUX=KSPPGAZKFCOIIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270806 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270806 SCANS=7016 38.015434 124.184395 39.022907 416.783783 41.038723 660.215271 42.034134 95.755539 56.013321 148.754913 57.033527 96.089905 58.065464 2478.443115 67.027771 65.13623 69.044846 3238.667969 80.049667 335.876923 82.064697 1510.797729 84.044495 296.383118 92.049728 523.598633 94.039993 750.137939 95.023979 4106.888672 96.007004 438.231812 97.039406 303.205322 107.060783 226.377747 109.076225 1217.841309 111.054352 65.182983 112.050949 4053.230469 112.06472 114.748184 124.05072 663.459045 125.070915 4811.879395 134.072388 854.741455 135.05484 827.579041 136.050201 140.452652 152.08194 25996.302734 152.092194 95.611984 153.217392 37.752136 153.250443 19.379494 END IONS BEGIN IONS TITLE=CCMSLIB00016270807 PEPMASS=446.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pradefovir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270807 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270807 SCANS=7017 115.054794 1258.291382 116.062134 1303.493408 143.057831 85.153267 151.030685 1176.850586 153.028229 231.532837 162.077881 180.361023 192.087387 683.615479 278.040558 1980.275635 296.051453 1282.62146 446.07608 76.261078 END IONS BEGIN IONS TITLE=CCMSLIB00016270808 PEPMASS=353.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C15H20N4O6/c1-14(2,3)12(22)24-6-8-10(20)11(21)15(7-16,25-8)19-5-4-9(17)18-13(19)23/h4-5,8,10-11,20-21H,6H2,1-3H3,(H2,17,18,23) INCHIAUX=LQMXUPHAIKGUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270808 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270808 SCANS=7018 57.070824 421.549255 69.044823 1271.751343 94.039986 729.379578 112.050926 31297.048828 END IONS BEGIN IONS TITLE=CCMSLIB00016270809 PEPMASS=324.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rociclovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21 INCHI=InChI=1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19) INCHIAUX=FBHWXSOQXQBXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270809 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270809 SCANS=7019 39.023964 167.757324 41.038776 588.97998 41.042446 74.575439 43.017178 40.283619 43.028957 108.672112 43.05434 758.941467 45.033657 4910.751465 45.039227 98.369171 55.027416 43.571014 55.054497 35.17065 57.033527 12849.526367 57.042404 64.699303 57.049797 10.412967 59.013042 180.168167 59.049171 2119.349365 59.05521 54.535549 67.029259 308.97348 69.044754 61.431164 71.049789 129.531891 73.028259 374.087128 73.064331 52.348862 74.929977 43.100754 75.043968 4845.447754 75.054092 50.598568 75.713173 15.441846 82.040031 385.783173 87.043922 8218.416016 87.052048 74.277321 87.056427 24.331171 89.058937 42.456646 92.025177 113.187279 94.039749 1727.330078 94.053276 23.821638 101.0951 216.328476 105.054695 4652.03125 109.05085 3708.268799 109.057907 59.672104 110.057419 81.438774 119.035484 992.999634 121.04982 45.719624 135.999832 71.463356 136.028061 98.424614 136.061584 17578.408203 136.074371 100.476524 136.746689 18.801186 136.838531 12.547135 137.046982 163.211121 137.057724 240.638092 148.061356 274.084198 178.109451 760.694763 210.098007 130.769089 END IONS BEGIN IONS TITLE=CCMSLIB00016270810 PEPMASS=368.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1(C)F INCHI=InChI=1S/C14H20FN3O6/c1-7(2)11(20)24-10-8(6-19)23-12(14(10,3)15)18-5-4-9(17-22)16-13(18)21/h4-5,7-8,10,12,19,22H,6H2,1-3H3,(H,16,17,21) INCHIAUX=VGFRRGOLNKWSID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270810 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270810 SCANS=7020 54.993004 118.0 228.983871 51.0 229.071823 124.0 229.116989 35.0 348.113892 127.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270812 PEPMASS=465.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4783620 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(CC1CCNC1=O)C(=O)CO INCHI=InChI=1S/C23H30N4O5/c1-13(2)9-18(27-23(32)19-10-14-5-3-4-6-16(14)25-19)22(31)26-17(20(29)12-28)11-15-7-8-24-21(15)30/h3-6,10,13,15,17-18,25,28H,7-9,11-12H2,1-2H3,(H,24,30)(H,26,31)(H,27,32) INCHIAUX=KGHYEZHKSVQRJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270812 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270812 SCANS=7022 192.064316 94.856247 296.138031 103.641258 304.1539 59.13187 304.161377 72.744995 322.172455 485.195618 348.153778 57.415428 447.191528 37.075798 447.200928 162.146469 448.209137 62.165489 465.2117 1796.210205 END IONS BEGIN IONS TITLE=CCMSLIB00016270813 PEPMASS=419.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apilimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28) INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270813 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270813 SCANS=7023 69.008774 62.166805 69.044754 42.899689 78.033554 711.703369 79.052994 112.020302 84.055847 38.651405 86.05925 191.709229 88.07608 173.830505 91.053581 78.084167 96.044098 29.232136 105.068924 31.400686 106.030441 26.488289 106.06514 12950.335938 106.073799 122.809708 106.07885 85.813972 106.677498 12.141712 106.820312 14.218243 106.945541 19.982944 107.062035 62.408768 110.033562 104.578789 113.071541 122.369255 118.064148 105.186707 120.081375 86.495865 130.097458 105.94738 138.065567 92.560707 139.061844 327.329926 151.0625 246.588684 153.039307 56.729858 153.076523 109.639542 156.077942 98.613579 165.077316 593.137329 181.070694 16.972176 195.088379 42.920788 196.094543 233.534668 197.102921 503.579163 202.09819 34.795712 210.066986 19.710581 297.134796 41.895355 314.161774 1811.927612 314.196289 24.476362 END IONS BEGIN IONS TITLE=CCMSLIB00016270814 PEPMASS=441.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Apilimod [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1 INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28) INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270814 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270814 SCANS=7024 106.067955 326.0 157.081024 11.0 173.078644 74.0 190.048874 90.0 218.077347 98.0 221.002548 11.0 441.196075 59.0 992.862671 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270815 PEPMASS=475.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Merimepodib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28) INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270815 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270815 SCANS=7025 361.127686 52.504616 405.111572 31.570036 405.117767 70.693604 475.136566 22.017931 475.149109 35.89629 475.159668 285.840942 475.16571 65.652946 END IONS BEGIN IONS TITLE=CCMSLIB00016270816 PEPMASS=453.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Merimepodib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1 INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28) INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270816 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270816 SCANS=7026 39.023384 48.447102 41.043999 132.455734 43.053883 745.295288 68.013161 385.180389 71.049141 5479.665527 79.054214 336.705963 91.053741 173.2733 94.064941 579.75354 104.050926 98.50885 106.065369 4724.754883 108.079872 158.580948 118.064201 379.055603 119.048492 111.751259 120.079102 109.323692 123.069153 85.496109 124.075211 1944.939575 128.049957 63.947109 130.066162 557.387695 130.073776 18.408379 132.04454 2509.692139 132.049988 152.091202 132.068359 837.018982 134.060974 411.710144 136.075562 1492.539917 144.067871 73.219643 145.049362 90.684738 145.075699 778.377991 146.059082 1260.580811 148.076263 183.296143 149.069962 408.405884 150.055237 2637.668701 158.047043 60.381424 158.059937 362.047516 160.064438 31.608471 161.070282 759.226074 162.054672 1851.82666 163.086121 572.288086 164.071014 341.879517 172.036087 119.198769 173.070572 2228.828613 175.049057 170.268463 176.033997 1727.82666 187.049545 104.244034 189.06546 319.699677 190.073914 809.085938 191.081436 5000.04834 191.099319 45.537117 201.066101 396.705902 202.036255 66.678352 203.080811 167.55307 216.052628 131.382431 217.060394 2506.755371 229.06131 620.345093 253.100952 87.857101 267.113831 2175.580322 277.094574 961.617981 279.10257 74.544853 279.11438 452.864288 290.089264 32.587166 293.114288 302.170013 294.110321 51.987682 294.122986 661.105591 322.106415 224.507126 322.118073 2649.217529 323.137085 98.768402 365.124268 573.650513 END IONS BEGIN IONS TITLE=CCMSLIB00016270817 PEPMASS=500.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2628280-40-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C INCHI=InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35) INCHIAUX=LIENCHBZNNMNKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270817 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270817 SCANS=7027 68.04982 1457.803345 69.070007 376.770386 110.096359 2174.599365 END IONS BEGIN IONS TITLE=CCMSLIB00016270818 PEPMASS=576.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alamifovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1 INCHI=InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29) INCHIAUX=VDBGPMJFHCJMOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270818 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270818 SCANS=7028 46.968746 56.9687 57.033325 821.376892 61.008739 338.52063 63.023518 139.1418 65.038071 100.088425 67.028709 69.857872 68.971359 41.754631 77.038719 34.471146 79.029198 36.86269 81.044357 32.651516 82.039528 76.283417 83.01059 203.915436 90.99427 1326.182251 92.024857 40.006092 93.014832 132.31041 98.980629 37.546921 106.040932 55.457386 107.034935 58.319088 108.042854 51.555672 108.057114 366.129791 109.011078 97.78476 109.050972 545.811768 113.020828 2930.213379 116.992622 169.680511 118.986649 232.283936 118.995956 61.343189 120.982079 73.608009 121.06192 28.790318 121.064034 26.187183 128.991562 324.822998 133.050995 38.186489 134.0466 1568.361084 134.058853 89.942612 135.055267 169.429062 135.067261 214.254181 138.06517 166.395386 139.007324 313.106323 139.021698 157.343155 139.035507 25.02154 141.016602 192.689621 141.036667 142.899887 147.068298 52.022202 152.028824 24.397507 152.05896 22.473429 156.988525 40.963413 160.061432 709.69342 162.077072 159.573212 163.06012 89.774719 165.022629 36.227432 165.075699 61.247181 166.017303 57.112633 166.029449 60.361084 176.991684 516.024597 178.06926 12.763124 178.987625 233.817703 190.071442 149.865646 195.031265 87.150085 207.0345 38.872738 228.984848 188.151611 242.100296 34.643936 258.987244 167.005508 258.995605 2332.403809 259.056244 25.894051 274.075409 1633.529297 274.082977 30.310516 300.091339 179.663971 302.066193 21.534826 303.021393 2274.215332 330.103546 287.986023 411.066833 52.121857 436.060455 548.889404 441.020294 42.832886 544.072083 45.687241 544.111511 32.037949 575.840271 22.391247 575.94458 10.557939 576.020996 47.190681 576.043701 50.163467 576.069763 611.678589 576.090332 31272.380859 576.1203 51.510796 577.053955 40.094746 577.13678 74.306747 577.142395 25.975031 577.453247 10.558065 577.679749 19.608049 577.965393 18.79759 578.459778 14.228971 578.467712 29.442928 579.406738 10.697027 END IONS BEGIN IONS TITLE=CCMSLIB00016270819 PEPMASS=495.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=balapiravir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31) INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270819 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270819 SCANS=7029 36.000401 13.212896 38.015121 158.429718 41.038857 910.052368 43.054398 4116.749023 43.060997 123.396172 71.049103 896.829468 94.039604 45.406616 95.02597 209.963745 112.050285 14293.805664 112.061821 104.047508 112.608315 43.532139 END IONS BEGIN IONS TITLE=CCMSLIB00016270820 PEPMASS=317.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214287-99-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21) INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270820 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270820 SCANS=7030 44.013199 97.358688 55.053711 86.954468 68.994225 84.691299 126.009552 23.528147 127.033775 84.099243 128.063583 75.486961 152.060837 104.100845 155.074173 79.893974 163.006012 66.758835 166.005249 64.072662 170.096115 183.946152 178.066589 55.103447 179.001709 296.822479 182.015671 23.730196 183.008286 112.555 190.041611 105.125244 192.061783 79.057793 198.053192 647.495911 198.07251 198.96907 205.065964 310.924042 212.001907 66.745262 214.041092 222.125244 219.024261 127.145416 219.034424 152.668701 225.056259 76.528076 228.997971 77.843788 232.013763 1003.242249 233.048035 115.513657 234.047333 345.260315 238.084625 279.23587 245.022034 257.164795 249.003693 1092.397705 254.051559 31.298372 257.995056 53.600273 274.058838 313.720673 274.068207 104.71701 299.062103 87.1558 317.068268 370.182892 END IONS BEGIN IONS TITLE=CCMSLIB00016270821 PEPMASS=488.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)CCCCCCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C26H41N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(33)35-16-19-18(2)20(15-21(19)32)31-17-28-23-24(31)29-26(27)30-25(23)34/h17,19-21,32H,2-16H2,1H3,(H3,27,29,30,34) INCHIAUX=DHCJPNXBUUJDLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270821 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270821 SCANS=7031 65.038742 70.201599 69.070862 51.942425 79.054443 152.157761 81.069084 231.5466 91.054131 932.64386 95.085373 96.472664 109.06559 222.744263 135.030869 574.290222 152.056564 4247.982422 END IONS BEGIN IONS TITLE=CCMSLIB00016270822 PEPMASS=338.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tecadenoson [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18) INCHIAUX=OESBDSFYJMDRJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270822 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270822 SCANS=7032 37.090008 64.878387 39.023327 211.157303 41.038586 458.454559 43.018204 547.591553 43.054432 660.817505 45.03392 394.115082 55.018246 582.881287 57.033401 1862.237183 59.049095 175.403137 61.028633 213.136841 67.029785 54.153427 69.034386 479.814117 69.773056 19.671595 70.064499 236.511612 71.012802 1492.247925 71.020447 85.978386 71.049065 2232.244385 73.021729 60.196182 73.028481 763.658936 85.028748 614.238953 86.059044 88.972954 87.044357 122.281219 94.038963 132.46965 108.056389 114.692078 115.038048 166.366745 119.035042 1068.981201 121.049629 279.764923 133.050629 169.664246 135.066742 937.040283 136.061417 12075.498047 136.073318 180.978455 137.045273 158.463882 137.058533 361.894196 146.044388 87.977371 148.061737 323.924255 151.061829 136.098801 156.049866 40.185764 159.066803 205.249634 160.061523 1227.923462 161.046326 187.138535 161.08107 44.528687 165.463776 15.291821 171.066315 235.985489 173.068909 146.26355 176.092636 616.187134 178.072311 1469.679443 188.092712 1436.85498 206.103912 54399.453125 206.12146 456.060791 206.317169 17.166204 206.51944 37.333252 206.528519 82.316879 206.743576 24.71327 206.841766 30.84457 206.903564 11.445502 206.925034 30.66617 207.117691 134.056885 207.133804 25.565598 207.597961 79.706512 208.33075 10.751688 338.145691 516.552246 END IONS BEGIN IONS TITLE=CCMSLIB00016270823 PEPMASS=411.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=tilorone [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1cc2c(cc1)-c1c(cc(OCCN(CC)CC)cc1)C2=O INCHI=InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3 INCHIAUX=MPMFCABZENCRHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270823 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270823 SCANS=7033 44.049835 580.064331 58.065136 3672.825928 58.071381 151.503891 72.080589 1145.917114 73.089226 79.601662 86.09668 709.148315 100.112427 2578.242188 412.26709 191.74263 END IONS BEGIN IONS TITLE=CCMSLIB00016270824 PEPMASS=424.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=pradefovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1 INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21) INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270824 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270824 SCANS=7034 64.978523 108.154953 90.995422 175.543701 94.988373 59.405224 96.407082 48.388569 115.02948 45.871601 115.053909 24506.203125 115.067154 111.664131 116.053993 180.385788 116.06179 32153.800781 116.073898 234.005493 116.37307 11.29243 116.812683 17.861691 117.110031 28.887938 117.258797 10.583598 121.17659 23.248787 125.016777 215.655899 127.993195 17.861691 133.063766 374.584656 135.059402 80.330162 135.066605 419.703735 143.060669 986.958923 149.014954 550.113098 150.986664 11.29243 151.030701 37836.359375 151.043167 276.116791 151.392761 26.086334 151.727478 58.106785 152.516205 16.065992 153.027893 5096.938477 162.076843 2231.081299 163.08786 86.11132 192.088806 1941.239746 196.037384 22.294432 217.513962 10.613535 226.049454 452.88623 238.045578 129.358582 256.05896 8545.200195 256.071045 77.715889 274.069702 1667.711914 286.072449 70.395523 424.094299 1667.930908 428.451385 12.514547 END IONS BEGIN IONS TITLE=CCMSLIB00016270825 PEPMASS=346.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1(C)F INCHI=InChI=1S/C14H20FN3O6/c1-7(2)11(20)24-10-8(6-19)23-12(14(10,3)15)18-5-4-9(17-22)16-13(18)21/h4-5,7-8,10,12,19,22H,6H2,1-3H3,(H,16,17,21) INCHIAUX=VGFRRGOLNKWSID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270825 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270825 SCANS=7035 38.01775 98.237068 39.02335 89.413467 41.03912 544.699219 42.033985 233.62616 43.0187 217.51683 43.054417 1098.472656 47.028618 85.143608 53.038807 73.462677 55.017647 69.497391 55.029129 1792.911743 55.034374 31.927778 55.054543 1420.680664 56.013264 386.3302 56.021854 12.249502 57.046383 133.432281 59.03009 95.234436 61.044453 247.098099 63.023941 63.582504 65.039726 121.565117 66.021568 240.572968 68.013008 82.918488 68.036781 730.601562 69.008141 332.88681 69.021492 145.049606 69.032524 212.757034 82.039894 12566.34375 82.050316 25.787922 82.924423 15.856956 83.007179 22.81661 83.024338 589.902832 83.036308 117.239922 83.048187 3381.906738 83.055397 97.03231 85.045181 485.141602 89.059662 897.474121 95.023407 218.204941 103.055191 121.140419 110.034851 4252.17627 110.041992 109.989105 111.017822 373.34903 111.042709 9271.254883 111.052345 63.765312 111.06076 29.617712 112.039513 76.472054 128.032516 91.80555 128.045502 36891.394531 128.057678 125.788116 128.060226 96.509674 128.102142 10.813403 128.71167 28.799644 128.884018 19.413555 129.042358 574.042847 129.058182 84.083405 219.093033 20.193039 219.102676 1290.992432 END IONS BEGIN IONS TITLE=CCMSLIB00016270826 PEPMASS=443.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lovastatin [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3 INCHIAUX=PCZOHLXUXFIOCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270826 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270826 SCANS=7036 38.963795 95.0 39.02166 11.0 69.032974 84.0 145.787842 11.0 286.866516 11.0 291.20285 11.0 437.837189 11.0 443.220306 86.0 445.292633 67.0 445.3125 43.0 654.679382 11.0 740.387634 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270827 PEPMASS=405.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=lovastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3 INCHIAUX=PCZOHLXUXFIOCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270827 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270827 SCANS=7037 39.023178 210.456055 41.039143 360.698242 41.506901 58.018536 43.01815 706.854492 43.054462 141.1716 45.034344 119.511223 53.039238 191.390488 55.018101 898.375793 55.054745 2493.722412 55.063473 103.920074 57.034393 295.75 57.069855 649.602295 65.039009 59.538498 67.053886 2022.795288 67.060287 113.564301 68.997368 227.365829 69.03273 200.330215 69.069801 1217.727295 71.01281 1068.299438 71.049706 568.379761 77.038422 1444.414673 79.054146 7122.259766 79.068466 109.551178 81.070091 7854.623535 83.024673 71.766388 83.049103 2782.710449 85.028442 64.407722 85.065193 991.492493 87.007637 195.326141 89.023567 697.304871 91.054276 3690.946045 93.069588 4008.963867 93.078552 53.065521 95.049561 316.133514 95.085472 1745.644775 97.064606 1904.206665 97.073402 79.668045 101.058678 103.489281 103.053352 255.89093 105.042015 75.346077 105.069595 9697.068359 105.077843 231.042664 107.049164 424.307251 107.085648 4776.23584 109.06459 526.249146 109.10157 498.794678 111.044258 145.061417 115.053841 645.48999 117.069786 2267.01001 117.076912 120.478363 117.082367 71.640656 119.085442 5140.462891 119.098015 67.119804 121.064354 233.146439 121.101189 1287.207031 123.079987 296.200592 123.116447 113.44706 125.059746 385.895752 127.054581 161.610596 128.061813 1931.728882 129.07016 2370.402344 131.08519 9969.280273 131.098572 71.795853 133.101303 2186.720947 135.080704 322.430725 135.117249 227.328262 141.070465 1033.470825 142.077347 2753.66748 143.085312 14661.551758 145.04541 68.851219 145.063385 77.50901 145.069565 60.724949 145.101242 8153.655273 145.110794 153.600937 145.11673 85.171097 147.080948 122.27478 147.117615 463.383484 149.058716 113.620888 149.096298 227.317032 151.075485 304.952759 153.070496 261.084351 154.091324 92.665565 155.060883 139.858566 155.085129 2626.624756 157.101151 5331.874512 159.107254 199.604889 159.116714 9626.74707 160.135849 86.602219 161.096558 237.728256 163.076416 104.4039 163.110214 255.050995 165.09198 320.87616 166.077484 147.221634 168.092606 535.575928 169.101303 5375.987305 169.118835 60.618782 171.080032 156.307053 171.11702 5868.569824 173.096466 111.896736 173.132233 15228.583008 173.151413 97.052132 177.089935 238.120361 178.077942 140.29834 181.101379 705.997742 183.116791 3497.970215 185.132507 953.910156 187.111221 393.177063 187.140656 122.498428 187.147491 128.221451 189.091476 184.034042 189.164215 122.107117 191.105957 1538.096191 192.092728 105.22377 193.100266 455.174316 195.117218 447.429718 197.097519 135.603638 197.132568 2164.020752 199.111969 71.29026 199.147934 17074.939453 201.163971 3687.025391 203.144241 95.680916 205.099182 155.447525 205.122803 334.27005 207.116806 638.495422 209.115417 93.882767 210.141342 300.078522 211.110474 443.702271 211.14772 1030.545532 213.1633 300.593048 215.104202 112.143448 215.177917 822.969604 219.117188 63.968262 221.133057 261.089233 223.148773 2433.091797 225.128799 404.29068 225.163864 10085.40918 225.182373 54.992023 226.253983 55.423996 229.123322 789.648315 234.13765 150.694519 239.143387 484.406738 239.179413 2006.524414 240.184921 123.336304 243.13829 336.471161 243.173721 3705.052246 249.164307 2196.572998 252.153412 62.786694 267.173889 1131.134521 285.18515 2070.253418 303.195831 422.236877 END IONS BEGIN IONS TITLE=CCMSLIB00016270828 PEPMASS=500.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Glycovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN1CC(OC(=O)CCC)C(OC(=O)CCC)C(OC(=O)CCC)C1COC(=O)CCC INCHI=InChI=1S/C26H45NO8/c1-6-11-16-27-17-20(33-22(29)13-8-3)26(35-24(31)15-10-5)25(34-23(30)14-9-4)19(27)18-32-21(28)12-7-2/h19-20,25-26H,6-18H2,1-5H3 INCHIAUX=MKGDNVHZSCXBKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270828 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270828 SCANS=7038 37.007248 96.906097 39.023121 1428.640747 39.025528 349.341492 41.038742 5207.138672 41.046772 34.515129 43.054588 12217.051758 43.061775 131.460953 44.050007 1348.272705 55.017914 109.563881 56.049999 218.488953 57.070114 2508.035645 60.044266 347.123688 65.039658 349.706055 67.054161 638.781006 68.049255 1095.690186 70.06517 620.684448 71.011421 94.935883 71.049225 16950.601562 72.044197 474.54538 72.080772 160.924591 79.053352 154.740402 80.048973 1057.52002 81.032944 888.357117 82.065063 6572.485352 83.048576 652.972961 84.044411 1726.541504 84.080589 257.153931 85.028702 233.574692 86.060493 665.454163 86.096413 3012.412842 86.949814 61.891209 88.077042 102.620316 92.049232 5578.530273 92.587212 25.067722 93.068642 242.837906 94.065254 1961.828735 95.048866 258.424347 96.043846 410.450531 96.080727 4947.181641 97.064537 185.07901 98.060783 404.084503 99.044632 1210.727661 100.07592 191.729111 100.111191 620.461365 102.092163 77.857346 106.06488 1610.636353 108.044815 447.630646 108.0783 110.011284 109.087738 275.394562 110.059937 19042.662109 110.073265 217.658264 110.096085 261.071808 112.076248 267.736786 112.111282 599.385925 115.076492 271.837891 115.098473 1303.601318 116.106895 4413.585938 116.114006 262.663422 120.080696 199.82756 122.061279 417.58551 124.075455 3311.155273 124.112053 2058.131836 127.062706 106.022575 128.070389 1111.667114 128.106888 1296.681885 131.086319 87.067726 133.088531 213.563889 134.096832 254.988235 136.11174 1956.672363 138.051773 52.951248 138.127609 15638.84082 138.14296 90.887131 140.106903 22546.263672 140.123688 108.95533 140.278549 31.518732 142.086441 482.330902 142.121811 313.003601 143.070724 1116.484741 144.141006 107.650101 148.112381 1523.861572 152.106613 282.2966 153.10994 48.815804 154.123398 279.360229 155.12825 195.07132 156.137833 676.536255 164.107498 945.90155 166.122406 65565.039062 166.138062 470.149811 166.496933 62.354729 166.927032 45.082615 166.989197 54.232952 167.303116 29.21806 167.499023 22.067722 169.087158 1155.5354 180.101624 2816.612549 181.086777 112.812195 182.115891 1011.721436 184.133102 13143.31543 185.754593 30.597742 187.152328 243.774261 194.115509 226.008163 195.119217 71.082611 198.112534 92.447403 202.144272 108.43972 210.148605 286.421234 212.124695 167.786026 212.167236 48.853268 216.157547 407.623444 226.178604 199.846054 236.16423 15490.301758 236.182327 88.086693 252.158356 726.112854 254.1745 17348.273438 254.189545 85.398651 270.170776 633.016907 272.186462 2581.44458 298.201508 373.791168 324.205719 310.973816 324.216705 3856.252197 342.22699 10518.883789 343.631622 18.368397 394.307739 11.195485 412.269073 3703.835938 412.296356 69.20047 430.281647 1457.22998 483.949188 10.402257 500.287933 22.46998 500.320099 2140.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016270829 PEPMASS=338.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FIT-039 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1 INCHI=InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22) INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270829 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270829 SCANS=7039 152.033005 80.863846 181.075775 118.635162 338.108826 150.474274 END IONS BEGIN IONS TITLE=CCMSLIB00016270830 PEPMASS=521.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Elinafide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2c3c(cccc3ccc2)C(=O)N1CCNCCCNCCN1C(=O)c2c3c(cccc3ccc2)C1=O INCHI=InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2 INCHIAUX=QUNOQBDEVTWCTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270830 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270830 SCANS=7040 155.049561 283.826965 170.057053 93.069099 180.044662 2035.811523 223.087112 196.287262 224.070557 18866.523438 226.45842 19.770908 237.103027 1908.217041 253.096512 99.879013 281.128326 7659.699219 311.02356 46.929562 503.207275 2242.229004 503.251831 65.792206 521.218933 2870.166016 END IONS BEGIN IONS TITLE=CCMSLIB00016270831 PEPMASS=402.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=DX-619 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2c(ccc1N1CCC(C3(N)CC3)C1)c(=O)c(C(=O)O)cn2C1CC1F INCHI=InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28) INCHIAUX=ZLICIITZJTYKAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270831 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270831 SCANS=7041 39.023266 150.342682 41.039913 108.921074 42.034325 895.956848 44.049706 560.833862 53.037891 257.376617 55.055058 266.451233 56.049397 4760.870605 57.057842 232.08197 58.064976 1003.348877 59.028961 1140.799805 65.038109 156.525116 66.046104 121.70623 67.054314 239.853668 68.049141 489.296204 69.070099 247.043228 70.064896 436.981079 77.038208 719.398315 79.053741 3050.440918 80.048676 601.235901 81.069435 2662.664062 81.077866 105.654594 82.065392 5028.90918 82.075302 220.118042 83.07341 426.27417 84.080925 7953.899414 91.055191 429.536652 93.056595 272.502136 93.070099 236.024155 94.065063 2372.563721 96.080322 3588.906738 98.09626 32213.765625 98.104607 81.616913 108.080772 3256.282227 110.095955 1532.157715 117.056801 297.618835 130.065598 80.329819 131.059753 104.450424 133.077057 76.523712 141.056091 211.116119 144.067093 344.906036 145.053299 497.707184 156.067902 278.836975 160.03656 78.972641 160.062439 532.487061 161.047562 391.37085 169.051743 75.36985 170.055893 89.467575 172.06311 304.301575 174.054886 118.192268 175.048767 117.536995 175.063736 602.094238 184.062622 1051.824219 185.048798 142.595139 186.080627 540.454285 187.052139 174.037918 188.057159 413.58847 196.063614 148.307266 200.034393 97.03624 201.030304 296.001282 201.042236 249.490997 201.067352 402.528656 210.055237 123.418922 211.050766 324.020386 212.057159 405.701447 212.066757 86.16172 212.093552 120.612144 213.02507 137.554565 214.072784 567.136108 215.043686 130.412537 216.053741 399.863434 217.072922 95.357254 219.093567 142.089294 227.044205 344.092438 227.0802 221.632828 227.087021 179.843826 229.060333 2240.505859 229.076599 141.850952 229.09317 107.246307 234.078918 249.632355 238.110153 196.068008 241.093719 177.5289 242.068146 4368.075684 242.076691 160.176392 244.063126 198.908173 244.101532 179.700943 245.071854 1073.305298 246.081131 89.329956 247.086868 674.853455 247.096512 124.709709 249.066925 116.035042 249.101517 147.814667 252.124481 217.029266 253.097748 173.64769 258.057495 129.323654 260.088715 181.903503 260.096313 680.350037 261.066589 239.48027 261.102783 1068.37439 266.089996 174.478104 267.109436 90.495178 267.118011 165.72818 268.085083 216.706711 269.111206 83.456177 270.119049 87.661331 271.051453 270.335083 273.067596 926.488098 277.138306 134.715652 278.074524 120.010567 278.104889 243.714447 281.128296 154.879272 283.126465 95.194099 284.099701 111.108925 284.141602 94.992439 285.105927 249.818253 286.073822 909.264526 287.083313 2705.932617 288.123871 316.362305 293.089417 88.264763 294.123871 253.851913 295.098297 78.48349 296.104614 1800.566895 301.127655 181.01123 304.086426 482.678192 310.121002 380.904053 313.160522 145.708267 314.107971 684.088074 327.114288 983.845337 327.128143 77.180527 341.113312 163.49379 341.154236 6462.978516 341.175293 198.289047 345.126343 152.92572 358.192169 323.06134 360.200653 75.221634 369.149261 564.648315 384.172455 48097.929688 387.157043 163.207626 402.182526 3628.825195 END IONS BEGIN IONS TITLE=CCMSLIB00016270832 PEPMASS=363.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MLS000054999 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O INCHI=InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24) INCHIAUX=MBXHULDEJNNQLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270832 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270832 SCANS=7042 34.339394 35.911144 39.022778 99.439072 41.038605 488.010956 43.017948 315.87973 44.01273 101.457794 54.033333 309.466156 55.017715 1620.638306 56.049919 91.81662 57.033829 437.802094 69.033638 1790.976929 69.044258 66.455879 71.013206 1046.644043 77.03862 12595.264648 79.054176 2118.598633 82.028183 189.548477 84.04454 1620.689575 85.026741 185.01413 87.0438 151.146164 95.04863 290.131775 96.044212 127.668434 97.028214 8393.884766 104.980438 87.914894 104.992699 52.987148 105.033379 50475.535156 105.044991 669.484558 105.715363 22.536621 105.837311 21.046688 109.040504 2385.424805 110.02346 4912.724121 110.035065 201.746765 115.039146 629.28418 122.059441 88.755173 123.044243 1392.416992 127.050201 31441.271484 127.062965 373.964111 127.073433 52.755028 127.129234 30.695274 127.924713 46.437092 169.061554 318.937836 177.055313 94.141624 189.054459 67.886482 193.060852 102.090408 205.058701 115.566559 223.072189 130.09285 237.077332 300.287811 241.081055 156.965775 END IONS BEGIN IONS TITLE=CCMSLIB00016270834 PEPMASS=388.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS005621282 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1 INCHI=InChI=1S/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25) INCHIAUX=SEPUIXHISUZJQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270834 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270834 SCANS=7044 51.023182 612.374268 71.01252 1113.38916 77.03849 23865.689453 95.048935 1352.138062 104.049667 1539.708374 105.033539 158139.15625 105.046036 4789.42041 105.769028 32.997723 105.884644 57.009109 105.909035 57.223995 106.062851 10.110858 115.037842 94.667427 216.076721 13754.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016270835 PEPMASS=381.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C17H24N4O6/c1-2-3-4-5-6-13(22)26-9-11-14(23)15(24)17(10-18,27-11)21-8-7-12(19)20-16(21)25/h7-8,11,14-15,23-24H,2-6,9H2,1H3,(H2,19,20,25) INCHIAUX=OGLXUDVLGAPUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270835 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270835 SCANS=7045 39.022285 96.377533 41.038792 213.647659 43.054108 532.591858 52.017391 51.193783 55.017368 202.64653 55.048943 55.964661 55.054943 32.566635 57.03326 101.920326 57.069397 243.256607 67.028358 275.850433 68.013054 196.283569 69.044456 3282.083252 69.051933 58.020653 70.042305 45.948685 71.024269 173.988602 85.028069 681.94989 85.039986 66.246735 85.101677 191.286484 89.059319 94.216209 94.039589 3301.23584 94.048424 74.474525 95.02372 9246.431641 95.035461 158.437469 95.084969 192.888458 95.84375 13.302443 96.00753 560.926636 96.020592 153.110275 103.074074 43.403656 104.581398 47.002064 110.023216 54.516323 111.081909 43.665489 111.589554 58.446877 111.854034 66.378227 111.917503 52.8633 111.995941 53.340717 112.002518 37.134846 112.012627 154.85553 112.027191 24.86422 112.03727 35.557842 112.050598 156327.953125 112.062927 4459.48584 112.131523 16.232121 112.142471 35.846279 112.169655 20.860209 112.178619 11.672773 112.349922 24.133274 112.357613 452.147369 112.364372 397.735748 112.406738 13.913738 112.512451 19.372305 112.52401 22.803511 112.530022 18.164682 112.601097 16.115055 112.651062 14.040247 112.678223 10.247114 112.684891 21.129278 112.791992 40.364948 112.810066 21.752789 112.817123 11.882552 112.835091 18.674707 112.852394 32.778053 112.873383 25.745939 112.917595 16.788877 112.977112 10.666088 113.008484 24.529869 113.031097 30.901257 113.047195 1415.259766 113.096573 183.636902 113.121681 11.207529 113.178612 20.299398 113.201546 16.147924 113.384544 28.76049 113.420036 23.012465 114.361649 11.693136 122.023956 196.748459 131.106415 14.534413 270.134674 38.48037 END IONS BEGIN IONS TITLE=CCMSLIB00016270836 PEPMASS=434.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Alicapistat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31) INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270836 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270836 SCANS=7046 65.04068 107.055855 72.044518 54.158241 91.053955 7061.316406 91.060524 267.072632 120.079872 55.068413 132.078308 63.490894 174.091629 456.020752 181.100723 40.978874 END IONS BEGIN IONS TITLE=CCMSLIB00016270837 PEPMASS=373.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loviride [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270837 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270837 SCANS=7047 171.066406 280.809235 373.047028 310.095123 373.073242 29.989676 END IONS BEGIN IONS TITLE=CCMSLIB00016270838 PEPMASS=599.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rupintrivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1 INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41) INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270838 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270838 SCANS=7048 41.038395 209.591721 43.018105 271.947815 43.054211 416.595123 55.054073 632.017883 59.049194 313.398773 67.017914 82.200302 67.054741 90.651985 69.033264 166.402618 69.069893 404.491791 71.049118 704.441772 73.064232 317.195587 77.038116 129.77565 79.054039 138.66861 80.049759 115.141144 81.033501 218.524353 81.068512 148.74646 83.049454 590.618835 84.044197 489.97113 84.068268 78.863716 85.064842 64.133682 86.060547 160.164429 91.053802 151.746918 93.069633 1091.412354 94.063232 104.801407 94.070435 67.54319 95.048355 78.314934 95.085297 1012.242004 96.043617 396.192444 96.080612 572.376709 97.02845 247.403381 97.064919 677.330322 98.060181 263.714508 103.052979 151.92926 105.070221 60.485909 107.049538 67.545036 108.08091 528.752441 109.029419 57.62952 109.044647 18841.740234 109.054955 104.594498 109.058105 93.897331 109.064514 201.335205 110.023438 4022.0625 110.072678 385.131714 111.090134 66.021187 115.05555 141.115646 118.063095 189.932144 120.080826 1734.126465 121.064468 6888.995605 121.073586 113.539825 123.023499 803.161743 123.06057 591.648621 123.080101 881.145203 124.075592 1050.838989 125.039368 657.116577 125.059029 497.067291 125.068138 61.474003 126.093567 88.031776 127.049782 3823.730957 127.060387 114.021347 128.034302 369.921539 128.04686 93.076057 133.044373 145.142838 134.060196 169.909485 134.066666 58.159996 135.060211 5415.882324 135.091919 186.105896 136.075562 3321.049072 137.039932 66.159378 137.084366 98.911392 139.049393 156.617615 139.086716 228.966003 140.07016 301.760651 145.04512 81.796989 146.059418 405.383148 147.060425 1381.491699 147.07193 103.86219 149.038483 612.096191 149.075455 566.344177 151.076248 426.545593 152.07019 562.537292 152.109573 76.383705 153.064743 70.046379 153.101929 4879.755371 154.074448 86.208115 154.086273 2934.268799 154.097198 139.673126 159.060165 610.601257 161.076416 1584.009888 163.055222 3469.517578 163.086868 1577.144409 164.064056 132.135727 164.070541 8243.201172 164.084015 74.386177 173.05072 161.037491 173.077011 152.601212 175.055603 75.019119 175.086609 58.244373 175.092377 455.037201 175.098236 85.322357 177.071106 3181.185547 181.097198 12916.652344 181.111847 58.248055 182.081985 779.122925 182.092865 85.902863 186.082977 125.159706 191.046738 89.782501 191.120621 61.591705 199.113174 67.659721 201.107025 2277.855225 205.096878 662.696838 205.107834 59.60614 206.094131 84.117752 207.076385 106.434006 209.092377 89.792305 209.128738 3243.165283 209.139084 64.811859 209.146393 67.591957 210.112549 5000.414551 211.110428 125.499702 211.123978 105.586838 218.13327 209.508575 219.105835 56.938335 219.118317 10669.436523 223.108734 139.490311 227.139221 3595.472656 228.133118 60.987915 229.102936 210.300842 246.127975 412.917633 247.113724 895.925354 273.10968 90.613281 285.103363 456.399963 303.118073 217.699539 313.096985 351.69574 327.150177 1774.382324 331.109558 643.156738 345.146729 112.876122 345.161072 11906.960938 345.184326 74.971527 346.178833 75.201424 353.200287 61.594654 355.145569 1120.298706 373.156219 1648.935791 381.197205 244.011536 401.189758 169.409348 409.192596 644.096985 455.23587 93.100533 455.244476 74.786789 599.290833 78.979294 600.289978 89.264236 601.287903 63.845612 END IONS BEGIN IONS TITLE=CCMSLIB00016270839 PEPMASS=473.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=clofazimine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3 INCHIAUX=WDQPAMHFFCXSNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270839 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270839 SCANS=7049 123.023598 57.109406 291.06781 40.325481 296.078491 41.919632 305.070221 105.570839 327.111145 346.209229 373.132416 45.298859 377.131104 101.424744 395.106323 105.996468 404.072479 115.136833 423.135956 84.350349 424.141632 38.442295 429.068451 670.127747 430.081177 69.453568 430.720215 16.312433 431.083008 3237.868164 440.075195 58.296265 443.076599 21.874439 443.083893 24.94742 458.089935 45.060444 473.097961 70.863556 473.129486 18169.345703 473.148682 87.939476 473.167725 42.245872 474.716888 52.684864 475.144592 188.909744 477.06076 14.766142 END IONS BEGIN IONS TITLE=CCMSLIB00016270840 PEPMASS=570.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Eluxadoline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1 INCHI=InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41) INCHIAUX=QFNHIDANIVGXPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270840 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270840 SCANS=7050 43.653423 12.150495 51.023041 73.844475 91.05407 430.013245 105.034431 68.943146 117.070831 108.510979 118.065514 4449.282227 119.085266 523.906433 131.086548 275.957275 132.044952 101.141907 133.028931 1424.44519 145.075409 357.75708 145.0849 55.659832 147.080414 7832.726562 147.094025 35.014156 148.111176 231.670547 149.058456 80.431854 151.038834 142.866623 157.06575 46.469021 164.069839 469.999786 165.054871 5633.676758 171.039734 11.39997 171.057327 26.082968 171.08107 89.934433 171.091812 42314.164062 171.101334 25.629845 171.10939 216.388885 171.471359 10.882771 172.002731 13.444258 172.201172 28.182085 172.298492 26.790918 172.522934 15.168008 172.827271 25.928768 172.949036 14.999464 173.102371 79.387131 183.092987 70.105537 186.111725 69.568619 191.118073 535.997192 219.076187 812.017517 236.10347 444.459045 309.123657 131.832474 317.119385 15.151077 317.126862 174.046844 317.133636 72.402985 318.128998 93.614464 335.138977 630.378479 336.138672 17.267014 336.151215 18.743715 352.160553 69.353088 352.166443 158.734192 364.166718 405.453766 365.146759 437.57428 365.154205 133.810745 366.134613 724.077576 366.141144 21.017229 382.176239 1901.12146 383.160614 3197.034668 383.175201 50.889278 384.133362 40.109737 384.138916 37.119045 385.148254 60.079071 400.18808 16.442604 401.170074 210.54837 402.172028 43.105553 406.18869 82.853584 407.172791 12.311916 407.181885 83.422897 554.245667 23.713711 570.274658 164.618896 END IONS BEGIN IONS TITLE=CCMSLIB00016270841 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL20339520 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CCC2C(C)(C=C(C#N)C(=O)C2(C)C)C1 INCHI=InChI=1S/C15H20N2O2/c1-10(18)17-6-5-12-14(2,3)13(19)11(8-16)7-15(12,4)9-17/h7,12H,5-6,9H2,1-4H3 INCHIAUX=VHFZHENYANJUKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270841 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270841 SCANS=7051 43.019169 177.052689 65.039635 64.793762 67.054016 51.549366 103.050766 52.057922 105.070694 96.848236 107.086731 42.31485 116.049904 89.72477 118.066406 152.806595 128.062332 55.361141 132.079193 33.093769 145.08812 58.358994 146.094772 119.356522 160.07225 59.200283 160.113174 44.679451 161.068802 122.081604 174.088608 69.464371 176.102295 56.910416 186.090317 66.949188 188.106354 66.346817 203.118179 69.198654 219.148346 495.469055 220.145569 72.474983 261.152008 31.625713 261.160004 1444.314087 END IONS BEGIN IONS TITLE=CCMSLIB00016270842 PEPMASS=367.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(c2nc3c([nH]cnc3=O)n2C2OC(CO)C(O)C2O)CC1 INCHI=InChI=1S/C15H22N6O5/c1-19-2-4-20(5-3-19)15-18-9-12(16-7-17-13(9)25)21(15)14-11(24)10(23)8(6-22)26-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,16,17,25) INCHIAUX=ULNYWSYTZHUVLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270842 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270842 SCANS=7052 84.080826 5904.59668 123.065506 597.19165 166.070023 90.25164 178.072815 9893.867188 235.130081 28800.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016270843 PEPMASS=347.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5'-O-sulfamoyladenosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1 INCHI=InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20) INCHIAUX=GNZLUJQJDPRUTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270843 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270843 SCANS=7053 43.018494 26.285786 69.033028 154.25885 71.012268 25.608469 87.042892 30.353466 92.023575 42.967121 94.039223 235.603195 97.028877 426.064209 100.98925 16.161907 109.05088 66.931229 115.037506 47.339306 119.000389 52.497971 119.03537 1091.591064 136.039413 33.407104 136.062042 17646.757812 136.07518 126.614319 137.046951 42.792171 137.058746 81.084259 153.973389 49.102959 179.005051 210.168121 197.013245 27.809454 347.078217 12.089099 END IONS BEGIN IONS TITLE=CCMSLIB00016270844 PEPMASS=296.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NSC627046 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1 INCHI=InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3 INCHIAUX=WVGPGNPCZPYCLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270844 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270844 SCANS=7054 44.050014 159.091537 45.033806 81.143288 55.018089 443.737671 57.033836 361.920715 67.029236 270.466644 71.01226 543.237549 71.060165 1756.914795 93.032059 555.058044 93.043739 311.091827 94.040131 1280.486206 96.055328 452.74762 108.041946 217.1008 108.055962 293.762482 119.034897 708.75293 120.042931 4087.75 122.047302 94.673706 123.066353 724.999207 132.04483 94.871971 147.067245 86.253067 148.061829 229.551895 149.069382 2060.378174 162.078156 1965.87439 164.093216 52672.632812 164.107666 319.931305 164.120407 55.748146 164.215179 39.521385 164.317688 11.539635 164.465942 26.728685 164.774094 18.905474 164.890121 34.207298 165.387909 41.603649 165.83844 30.966496 165.974915 16.47562 END IONS BEGIN IONS TITLE=CCMSLIB00016270846 PEPMASS=334.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oglufanide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24) INCHIAUX=LLEUXCDZPQOJMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270846 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270846 SCANS=7056 23.415857 22.257868 56.04977 1524.202637 56.057274 63.999653 84.044304 7184.989746 84.058754 33.371876 85.028481 174.458801 91.054062 284.991791 97.041054 57.473427 102.055916 544.407959 108.043579 152.104797 115.054092 265.418579 117.068298 254.264389 118.065086 2598.665771 125.070175 364.590942 128.053253 65.436569 130.065247 2597.446533 132.080505 1916.309937 139.050293 259.46521 142.06546 676.13385 144.043976 116.090004 144.080032 1316.711914 146.060379 3563.441162 153.065903 170.49646 157.061539 223.704849 159.092438 1421.705078 169.074783 113.569008 170.060791 1020.382263 182.084824 130.17276 188.070831 6812.599609 188.089798 97.249611 205.094772 579.287415 225.102249 317.185364 270.117737 167.23555 270.125549 398.208801 END IONS BEGIN IONS TITLE=CCMSLIB00016270847 PEPMASS=403.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C17H24N4O6/c1-2-3-4-5-6-13(22)26-9-11-14(23)15(24)17(10-18,27-11)21-8-7-12(19)20-16(21)25/h7-8,11,14-15,23-24H,2-6,9H2,1H3,(H2,19,20,25) INCHIAUX=OGLXUDVLGAPUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270847 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270847 SCANS=7057 112.050606 112.544815 134.033432 179.120071 333.141388 44.331585 END IONS BEGIN IONS TITLE=CCMSLIB00016270848 PEPMASS=421.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HCV-086 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(OC(C)C)cc12 INCHI=InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24) INCHIAUX=VBRUONUESYTIDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270848 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270848 SCANS=7058 58.029068 227.321396 67.042946 78.403366 68.013214 486.899231 120.036285 41.361774 120.045937 84.320839 123.024612 263.008362 136.057587 170.922714 146.046066 34.431496 146.053009 371.469055 158.053253 129.510117 170.055145 137.044434 173.040268 251.386688 184.054306 55.125614 185.063675 1856.999146 186.047256 25.156172 187.081253 70.251076 198.045837 59.992733 213.058014 972.022339 241.04776 65.163055 241.053345 2930.926514 243.069275 1084.062378 269.048157 12864.594727 269.068573 141.492142 271.0867 147.717804 299.085236 352.858368 300.090637 12068.606445 300.107941 95.986931 327.113892 179.644348 342.140259 69.966644 348.034821 501.137878 379.074432 261.578857 421.12384 64.099426 END IONS BEGIN IONS TITLE=CCMSLIB00016270849 PEPMASS=554.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Amcenestrant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2 INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37) INCHIAUX=KISZAGQTIXIVAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270849 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270849 SCANS=7059 29.700861 37.086487 38.015514 75.400108 39.023857 120.42968 41.038834 994.982361 41.314835 60.866245 42.03376 175.41301 43.054466 455.836243 44.050041 1025.031372 55.053688 119.966705 56.048752 177.686569 57.057861 110.844421 59.029095 77.753746 61.044842 1861.791626 68.049255 1341.391602 69.069962 57.486515 70.002007 56.051586 70.054977 55.789188 70.065117 18666.994141 70.073296 185.085831 71.062149 117.531136 72.960945 44.547745 76.056053 106.543953 79.053001 73.735039 80.050514 351.34491 82.065697 64.783401 83.072807 571.710022 84.080551 13798.875 84.088112 177.065598 84.093246 53.099251 84.307877 13.877403 84.948044 11.669449 85.076927 53.56797 88.055756 465.520294 88.596306 46.381454 90.052704 17.136528 90.071136 17240.46875 90.079201 244.824417 90.346771 11.634929 90.873016 19.397242 91.055145 46.638264 91.170776 12.166691 93.058647 65.481842 95.883934 24.674168 96.080086 102.414825 102.071342 489.259613 108.080315 141.10321 110.096359 6082.768066 110.10817 140.51004 111.094154 49.739784 128.086334 1076.794678 128.120209 11.983693 130.014511 25.882254 130.06868 40.219837 130.102402 50008.085938 130.116348 336.782501 130.285477 16.92861 130.433289 10.896846 130.636826 18.298424 130.861313 21.266716 130.980652 20.575058 131.054352 20.004339 131.294922 28.259939 131.526703 20.861765 131.717712 21.256929 135.042725 78.598518 158.975342 289.309052 172.990631 60.713535 245.094391 49.17778 301.021149 68.252014 449.068329 46.511292 536.160339 93.078171 537.1604 55.95401 538.153015 89.293037 554.123108 88.111984 554.166626 12561.15625 554.207458 37.295918 554.216309 28.294029 555.205994 100.834381 555.336182 30.337843 555.890625 22.007992 556.163452 11289.482422 556.247986 16.213964 556.742676 17.137325 557.294983 28.450005 558.517639 22.553305 559.286743 19.672228 560.518738 10.739866 572.076355 10.579384 984.385254 26.789246 END IONS BEGIN IONS TITLE=CCMSLIB00016270850 PEPMASS=498.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EX-1314 free base [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12 INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33) INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270850 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270850 SCANS=7060 35.998531 75.284798 42.034718 79.39286 58.065208 5161.584473 58.070763 42.362827 62.723415 51.66169 65.038223 323.471863 69.032967 58.295433 77.038628 110.177383 78.034142 184.207306 80.051064 85.421753 89.07296 46.034966 91.038849 39.564819 91.054184 23468.689453 91.065376 120.278923 91.072258 25.716137 92.036346 24.866816 92.229385 10.067818 92.295959 25.605474 92.322212 27.754381 104.050255 240.81575 107.059807 185.618896 116.049652 56.149925 124.040955 47.551083 129.106583 32.030464 132.055618 9952.450195 132.061844 110.806854 132.066788 114.559952 132.828781 19.997911 132.967468 10.829101 132.991379 12.106327 133.050949 80.484955 133.075302 62.46452 145.063599 203.886353 146.07164 1022.477295 147.067017 59.040955 148.111664 978.089233 150.066162 301.194519 156.055344 250.383499 158.068527 69.084244 159.067505 161.935852 159.080276 45.295918 160.074966 444.64563 161.082352 40.324181 162.065811 114.310226 163.073181 79.158676 173.082016 3130.208008 173.102661 74.523781 174.066162 324.327301 174.080521 52.213085 176.046097 152.895889 179.252975 14.341908 189.079666 63.771919 190.062714 49.136425 190.090134 40.703949 191.069016 46.867252 191.092392 261.228943 198.117981 68.41346 201.077103 920.627625 202.073578 76.083336 203.092712 101.717682 220.119553 292.430603 222.101807 254.472519 223.114975 40.75621 234.10289 84.550491 238.098343 40.553066 240.110275 52.650112 241.117584 62.105442 246.107285 27.694857 249.114166 130.133209 258.13443 410.380157 261.112213 40.128777 263.129181 825.278015 264.109253 9968.202148 279.124573 258.958893 281.139526 3286.831299 281.156067 67.56208 282.123657 49.14056 282.14679 238.146805 291.124969 70.000084 309.13504 657.789185 321.170715 489.438538 333.132172 81.02813 338.199554 21.98147 348.182709 498.416351 349.164764 324.677582 349.178131 82.380913 351.172272 50.899334 354.154968 1599.82666 366.192596 1962.136475 384.20636 32.91188 395.854126 16.773853 396.167969 2962.020752 396.189972 71.622795 406.170044 32.39925 413.196533 505.26709 423.17453 60.925922 453.230469 66.996246 463.21286 37.480659 480.238434 226.91983 481.221405 136.567078 498.245575 1378.543335 499.270325 57.973759 1159.444946 21.100599 END IONS BEGIN IONS TITLE=CCMSLIB00016270851 PEPMASS=520.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EX-1314 free base [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12 INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33) INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270851 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270851 SCANS=7061 58.064655 477.350403 65.039444 70.136589 91.054153 1305.955688 111.053604 143.734726 149.067917 279.076874 149.103516 29.185905 155.048721 41.767513 156.057434 78.842339 160.074814 269.512726 173.081558 147.454269 201.076752 73.386375 223.059647 239.014328 242.102066 184.253387 257.125977 116.49736 260.088165 64.697495 263.129395 93.525436 267.107788 29.23682 280.117065 169.324783 281.139648 135.31279 282.133026 761.925415 286.091614 1165.743042 288.107666 27.237452 297.120331 50.205585 298.126953 870.214966 331.116516 78.380287 366.192535 179.585876 388.173645 1473.624146 390.204041 28.055073 418.143738 61.474606 445.160645 153.605072 476.211365 34.688061 476.23999 784.580688 520.228088 4445.503418 522.294861 17.59202 END IONS BEGIN IONS TITLE=CCMSLIB00016270852 PEPMASS=536.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EX-1314 free base [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12 INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33) INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270852 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270852 SCANS=7062 38.96373 568.529846 38.968212 66.781708 40.96172 41.644257 331.625153 10.068018 END IONS BEGIN IONS TITLE=CCMSLIB00016270853 PEPMASS=400.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4470069 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)CC1COc2c(ccc(F)c2)N1C(=O)c1cc2c(cc1)OCC(=O)N2 INCHI=InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26) INCHIAUX=MBKYLPOPYYLTNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270853 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270853 SCANS=7063 56.05106 80.842743 63.022945 92.834221 65.038269 522.44519 77.0383 624.754089 78.034424 804.836609 78.041039 42.70097 92.049355 2461.302002 93.033493 472.108093 105.033188 957.957153 106.028648 3911.508789 120.043579 874.955139 124.036598 86.36705 146.023148 588.2005 148.039337 8253.40625 148.052689 75.556763 152.048538 50.182129 164.050385 75.775185 166.048645 380.188843 175.92807 27.988077 175.940582 34.829952 175.996826 28.824354 176.034134 34646.125 176.046112 344.927032 176.052475 59.835777 176.167633 29.229902 176.816635 38.508175 176.893036 45.505604 177.10376 16.150986 END IONS BEGIN IONS TITLE=CCMSLIB00016270854 PEPMASS=351.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loviride [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1 INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23) INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270854 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270854 SCANS=7064 43.01717 97.696251 58.959332 17.401144 65.038902 60.576622 76.968864 31.81357 79.053711 145.817673 91.054512 434.46579 102.047401 13.306621 105.069862 94.723671 106.065109 867.168884 108.081436 161.669571 108.093109 21.661591 110.999115 111.044456 115.054131 688.535889 117.05661 192.292603 121.950775 44.816868 129.009384 39.655209 130.0392 23.741047 134.059814 2864.278809 136.972992 72.930107 139.005951 86.317467 142.064255 1922.925171 142.076508 61.152252 144.959717 70.775154 146.975723 59.846275 148.973923 41.067101 149.08374 407.995026 160.075226 483.771851 167.013474 246.844391 169.010269 52.17704 170.980225 90.140991 172.955551 1640.293579 172.966125 68.253632 173.987289 1917.734863 174.000595 62.289421 174.952866 337.437042 175.845963 38.857231 175.984131 323.069305 175.991776 12.842906 199.006805 10.159218 216.082611 36.643673 218.095551 116.207314 248.522125 57.331013 252.057266 26.529228 253.062119 92.179031 264.033875 1506.930298 264.065216 51.164745 266.03186 389.382812 270.066895 177.455582 287.940186 23.193939 288.034424 3978.401367 288.058197 53.61338 290.031006 1074.671265 291.973389 20.05414 306.04483 4889.157227 306.056305 54.355907 306.693237 42.60828 308.042114 1582.594116 END IONS BEGIN IONS TITLE=CCMSLIB00016270855 PEPMASS=443.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=HCV-086 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NS(C)(=O)=O)c(OC(C)C)cc12 INCHI=InChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24) INCHIAUX=VBRUONUESYTIDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270855 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270855 SCANS=7065 123.023224 50.616714 242.058823 42.17382 299.077942 45.219616 299.084412 24.786688 299.091003 23.123306 317.120483 20.589464 321.064697 48.39043 END IONS BEGIN IONS TITLE=CCMSLIB00016270856 PEPMASS=505.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pnu-103017 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1 INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2 INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270856 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270856 SCANS=7066 55.017601 708.084473 55.054573 652.895691 67.054344 830.57196 69.033493 477.62439 71.012527 92.405327 78.046783 226.566803 79.054588 2354.41333 81.070053 1246.602051 83.012817 582.557678 83.085274 249.244263 85.065697 102.13504 91.054016 1324.382446 92.062363 202.703491 93.06987 964.814758 95.085571 545.84082 96.057487 100.86496 97.027557 91.513115 99.008881 200.918228 105.070747 773.300842 106.064987 945.869263 107.085106 1283.031738 109.028252 275.486877 109.06443 307.352875 109.098618 130.108398 111.044167 527.880127 115.053215 319.417206 117.069595 1419.414429 118.063965 510.042908 119.085785 525.48114 120.079979 415.092926 121.06411 335.353088 123.044083 1001.627319 130.064911 1002.057617 132.080978 3087.493408 133.063553 101.459633 133.088577 3735.898438 133.099548 121.567207 135.080521 1536.572021 137.022797 561.813721 137.058853 96.02684 137.09523 114.756966 139.039978 830.904297 143.072403 331.18103 143.087158 180.811691 144.080902 4174.685059 145.052322 1670.903564 147.067825 128.054092 153.090591 5155.888672 155.059937 68.297333 156.079819 231.730743 157.088135 1076.111694 159.068802 1279.251221 159.104355 745.485229 159.11351 178.162918 170.076035 115.0 171.03067 271.758209 171.064178 102.729919 172.076477 1031.10022 177.054993 93.243858 179.107513 722.598206 184.073761 268.920074 185.084427 470.082581 187.098679 4745.071289 188.071243 85.162712 195.101181 4818.20459 196.073441 103.459633 198.055359 211.027252 198.091446 111.216187 200.068787 88.216393 205.120865 100.18914 207.101776 13867.174805 210.091003 106.702667 212.070663 200.703079 213.079163 4995.265625 219.100998 131.431961 221.116745 1736.322876 224.14592 59.189552 225.111542 182.919464 227.090668 55.10799 229.110092 201.378281 231.100784 118.026428 233.118393 1916.654785 235.709808 18.999794 246.125076 147.378281 247.133148 1024.6521 250.126358 94.729713 264.136566 166.081772 268.095764 259.542023 271.052887 455.685028 278.114319 97.968925 281.119781 135.351028 282.113251 359.081146 282.152313 161.652206 285.07074 494.884613 294.186462 175.730545 296.128235 420.509338 310.143982 2773.86084 310.157501 112.063896 310.183411 55.161884 311.050476 179.460251 322.180176 695.394287 324.157898 1387.177979 337.02713 539.939941 338.182037 132.320999 339.03009 141.216599 339.182007 1649.114624 339.201538 88.972954 341.191681 78.297333 353.09726 151.730331 379.075775 1149.358398 463.134277 1609.385742 503.348297 194.030975 505.179993 2218.421143 END IONS BEGIN IONS TITLE=CCMSLIB00016270857 PEPMASS=527.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pnu-103017 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1 INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2 INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270857 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270857 SCANS=7067 21.982136 10.407475 361.167114 895.954041 483.17218 261.587036 527.161377 7414.350586 527.229126 76.108459 1136.266235 10.407475 END IONS BEGIN IONS TITLE=CCMSLIB00016270858 PEPMASS=316.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FIT-039 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1 INCHI=InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22) INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270858 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270858 SCANS=7068 39.023403 123.844345 41.038578 223.539505 53.038349 302.195557 56.050163 95.74765 62.247948 13.833386 65.038597 1060.381958 67.054428 526.306946 69.070564 266.915131 78.03315 1324.465576 80.049339 850.432495 83.029785 220.92691 84.080437 162.422211 91.054573 701.39447 92.049515 2027.803467 94.065796 318.203278 94.998184 360.427826 95.029633 184.056046 98.039848 51.47998 104.049164 254.518463 110.040253 974.501953 112.021034 449.278381 117.044945 52.348045 117.056587 998.339417 117.068474 151.481476 122.005562 18639.931641 122.018158 245.373016 122.08831 16.175207 122.407837 20.321774 123.035393 146.392746 123.999214 154.857224 124.055313 710.988098 126.058609 676.14447 127.001587 318.071869 130.065781 618.484192 135.04808 483.621674 136.028748 19.978209 136.042816 9973.486328 136.057068 100.013367 138.070572 76.494736 144.081299 425.414551 146.096909 398.322266 147.048218 51.717201 148.055725 1923.195801 149.05098 1314.220703 149.063766 166.711014 150.057922 1451.147095 160.06337 77.781334 162.058685 830.326416 162.07103 448.920868 163.066833 4098.634766 163.07756 136.701263 165.084885 102.257339 169.074417 153.709854 172.055878 66.257584 172.1017 97.498917 174.060349 361.943878 175.065918 731.558716 177.080704 299.261871 187.067825 390.128265 187.103424 26.300732 189.082184 35321.441406 189.091385 121.674042 189.09874 252.135605 189.824432 27.818567 189.943466 23.582716 190.071198 47.39431 190.104355 107.508873 190.256058 12.207211 190.996231 34.53857 191.069092 57.640869 191.082382 29.886185 191.113937 114.960258 191.421906 17.960899 191.832092 13.562357 192.104019 3941.233398 192.23465 13.80574 192.417618 25.700642 193.113785 876.687561 199.066681 133.183685 200.07399 28.746527 201.080933 32.789555 203.098511 371.849121 213.081314 234.166122 214.069382 93.81736 215.08255 111.74971 216.09285 159.250977 226.077332 441.503021 228.092667 549.253601 231.03595 818.346008 239.081924 96.761971 240.095856 93.371841 253.112213 32.645538 254.109146 1259.046021 280.122314 86.295494 281.130493 56.242516 282.140167 13350.619141 284.172211 10.581471 316.12558 80.743164 END IONS BEGIN IONS TITLE=CCMSLIB00016270859 PEPMASS=281.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tromantadine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19) INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270859 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270859 SCANS=7069 41.038589 229.25119 42.03418 1403.20105 44.049915 3022.417969 51.02269 164.932907 53.038536 234.89537 55.05415 2851.924805 56.049255 1099.459961 57.057392 1519.070068 57.069672 389.942108 67.054123 7484.385254 69.069702 2240.352783 69.279869 10.003308 70.064819 3105.854492 72.080933 41709.46875 72.091476 364.439514 72.548203 18.058071 73.07798 128.857742 77.0382 3950.386963 79.054001 22070.570312 79.064613 198.234818 79.790916 43.84964 81.069687 7569.716309 81.078476 60.728077 86.059982 406.116547 91.054298 4789.381348 93.069748 29980.208984 93.081024 218.48114 93.169792 14.221665 93.683228 19.404129 93.917778 10.384947 95.049492 194.440445 102.054588 840.507141 102.091019 730.504517 105.04509 95.855392 105.069557 998.12085 107.085449 19403.261719 107.095001 143.795364 107.952957 42.885532 107.967468 23.320929 120.094788 133.457108 130.086243 1735.378052 133.101791 964.411011 135.086929 11.04781 135.116714 104158.3125 135.131348 798.610474 135.148453 13.197185 135.212311 12.753665 135.275558 43.909698 135.460922 57.44817 135.728424 36.257221 135.738113 23.240847 135.952972 12.370539 135.974457 13.09677 135.983429 23.321241 136.141037 12.651762 136.427002 16.672285 145.097473 2781.432861 236.164276 2636.147217 281.151703 59.417362 281.188568 87.980812 281.22226 46697.15625 281.243469 320.083038 282.039886 15.909008 283.068726 18.058071 END IONS BEGIN IONS TITLE=CCMSLIB00016270860 PEPMASS=346.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C13H19N3O8/c1-6(2)23-13(20)22-5-7-9(17)10(18)11(24-7)16-4-3-8(15-21)14-12(16)19/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,19) INCHIAUX=XUADGCIUOHZTTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270860 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270860 SCANS=7070 38.631191 22.101414 39.022552 330.254944 40.018253 126.238701 41.038387 348.80661 42.033943 792.456543 43.017845 593.314453 43.028549 144.893417 45.033356 222.169434 54.033546 54.566521 55.017731 4226.696777 55.029018 3582.398193 55.035545 66.898666 56.012978 941.274536 57.033421 1279.515015 57.045174 174.409805 58.028183 71.873741 59.048897 89.01564 61.028088 179.942368 66.020981 63.649982 67.028435 249.39473 68.012993 364.564697 68.036858 1715.327393 68.042992 74.193336 69.008209 1251.831665 69.020836 176.583817 69.033348 1933.275024 69.044357 738.067566 69.048798 82.347214 69.054321 38.701466 70.028664 161.246902 70.043121 58.753639 71.01268 797.663879 71.020927 72.649826 73.027916 428.4935 82.011971 31.210798 82.039886 31978.71875 82.050201 276.200562 83.024078 1745.222778 83.036636 445.585236 83.054985 131.075195 85.027725 231.876724 85.038536 253.495041 86.02375 74.012817 87.043373 302.200745 95.023346 659.194763 95.534393 45.111675 96.026451 49.472755 97.028236 4271.251465 97.039146 88.211128 99.043282 21.88616 101.034485 267.795563 110.034676 12485.334961 110.042786 175.319489 110.047607 74.165169 110.983116 79.461388 111.018478 600.65979 111.033607 227.082916 111.042343 20458.853516 111.055916 146.743256 111.784721 26.734255 111.989006 25.535078 112.013779 45.825905 112.027145 1342.263062 112.041985 698.937988 112.055557 52.095612 112.373276 21.892551 115.038597 3189.790283 122.036461 136.612976 123.041512 48.563061 124.049904 86.441162 127.901802 40.472267 127.917709 82.432495 127.958557 23.632879 127.999214 54.429188 128.006363 38.152748 128.026352 45.345982 128.03302 27.39468 128.04541 166233.4375 128.059265 2941.607422 128.374313 360.717224 128.381409 344.289001 128.44162 21.432093 128.556244 43.987511 128.606644 24.349482 128.659683 28.497005 128.706955 27.279884 128.749069 31.510561 128.761292 24.35659 128.785202 31.127676 128.858765 25.69746 128.892181 23.831821 128.95282 31.52512 128.963501 26.794725 129.003403 25.96372 129.034424 204.787827 129.119202 53.390949 129.126541 30.432076 129.15329 25.510971 129.209778 31.241659 129.388199 23.513046 129.446365 22.285902 130.054779 35.837566 136.050644 51.291576 159.028763 253.45549 177.039337 88.579498 188.0448 48.400455 242.075089 133.141022 1195.971191 37.056297 END IONS BEGIN IONS TITLE=CCMSLIB00016270861 PEPMASS=330.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F INCHI=InChI=1S/C14H20FN3O5/c1-7(2)11(20)23-10-8(6-19)22-12(14(10,3)15)18-5-4-9(16)17-13(18)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H2,16,17,21) INCHIAUX=JENQKQULWYRSBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270861 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270861 SCANS=7071 25.715427 47.716148 30.912931 23.574066 39.024868 56.446884 41.038555 265.084381 42.033722 199.48085 43.017822 230.783569 43.054482 924.982788 52.01783 104.251709 55.018044 81.720291 55.05423 1487.177124 61.045307 62.275436 65.039154 87.54174 67.028618 193.699646 68.012611 105.454491 69.033363 182.48262 69.044556 2279.340088 69.050484 48.055878 71.024376 132.461136 71.04937 295.088715 83.048851 851.804443 85.041313 65.573616 85.044975 275.988647 87.02346 24.187134 89.059944 1017.701172 94.039528 2888.668213 95.023796 6410.216797 95.031013 101.516792 111.044258 54.260696 112.005844 40.408775 112.026489 20.103283 112.035301 56.400337 112.0504 49248.363281 112.062668 339.981903 112.06852 68.375389 112.358292 24.99921 112.364952 21.884628 112.494499 21.637489 112.60556 14.197289 112.695015 17.430401 112.838264 19.127634 219.102081 1214.000244 END IONS BEGIN IONS TITLE=CCMSLIB00016270862 PEPMASS=441.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1 INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28) INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270862 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270862 SCANS=7072 42.036255 79.30159 51.023983 113.04081 56.050034 89.641251 57.033073 260.859833 58.066055 112.69854 68.049477 210.809769 70.064857 406.911224 77.038467 8089.59082 77.04792 52.937855 82.029007 69.556229 82.065575 338.413635 83.070045 218.193451 94.028862 244.113724 95.049095 295.743958 97.076401 630.17627 98.059975 215.044983 98.083488 7079.814453 98.093803 98.111229 105.022728 165.966446 105.033447 70425.046875 105.045494 896.50061 105.06707 27.013992 105.330986 55.685577 105.337387 47.344612 105.623291 21.957273 105.779724 23.312313 105.795029 12.501146 105.814148 36.342342 106.01091 15.821741 106.028831 41.85812 106.571228 18.396431 109.015427 195.763351 111.092247 69.731392 118.066063 241.469101 122.060257 75.020569 124.026726 95.642372 124.039154 24251.316406 124.051186 232.608673 125.009933 11.238734 125.33606 11.370442 127.122032 397.729156 132.080887 73.154549 138.055588 918.193726 142.049423 7385.046387 143.04631 95.467056 147.06636 91.165672 148.07489 1015.774475 150.042419 374.695618 152.034164 14975.18457 152.047607 134.367661 152.071396 132.457321 153.622391 15.197047 153.799057 12.140024 155.118561 86.708382 162.091263 225.077255 165.065964 12177.428711 165.082611 68.450699 165.765274 13.806519 168.064316 161.185394 170.044205 2599.453613 174.091827 64.382835 178.050735 89.658104 181.064575 53.374889 183.046936 43.581673 183.07634 26107.84375 183.092224 239.407623 184.101303 68.263794 184.331818 13.574872 188.106674 1405.907837 203.117538 7240.537598 205.133667 1344.865723 209.092529 837.11731 217.135193 63.476395 231.14946 2884.681641 245.129074 70.031075 256.059784 248.815475 259.144073 2318.149902 280.129059 128.311279 301.171722 89.385078 319.17572 2397.114014 382.177246 56.907383 410.170654 253.275085 411.169861 64.530594 423.202026 700.128174 441.212708 5644.158203 441.240295 41.780945 443.606903 17.278976 END IONS BEGIN IONS TITLE=CCMSLIB00016270863 PEPMASS=463.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1 INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28) INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270863 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270863 SCANS=7073 205.057144 94.245132 225.101501 419.904175 259.07016 38.627045 281.118011 102.899895 281.126251 110.90947 404.161652 71.723114 432.153595 29.213356 463.195923 2552.924561 463.21759 35.656631 463.225739 45.740486 END IONS BEGIN IONS TITLE=CCMSLIB00016270864 PEPMASS=415.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1 INCHI=InChI=1S/C18H24N4O6/c1-16(2,3)14(23)25-8-10-12-13(28-17(4,5)27-12)18(9-19,26-10)22-7-6-11(20)21-15(22)24/h6-7,10,12-13H,8H2,1-5H3,(H2,20,21,24) INCHIAUX=ZIDOSGGTPOEHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270864 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270864 SCANS=7074 57.03373 90.515205 134.031281 193.912338 345.141022 366.483002 END IONS BEGIN IONS TITLE=CCMSLIB00016270865 PEPMASS=553.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13929257 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1 INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35) INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270865 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270865 SCANS=7075 70.064774 72.375893 224.093262 226.381165 284.175385 297.283936 END IONS BEGIN IONS TITLE=CCMSLIB00016270866 PEPMASS=361.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160780 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3 INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270866 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270866 SCANS=7076 69.070869 161.682907 86.095917 268.244202 177.036591 212.402512 179.032074 103.634407 205.039337 346.628876 207.036621 50.187958 248.05835 6947.882812 250.056915 790.596252 END IONS BEGIN IONS TITLE=CCMSLIB00016270868 PEPMASS=341.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Talviraline [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21) INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270868 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270868 SCANS=7078 39.023315 594.350708 41.038563 1320.437988 43.05426 1346.554932 56.0495 150.456528 58.994778 177.614365 61.010395 523.413696 61.014587 81.510658 74.989197 51.817467 77.038429 1753.954224 78.03373 146.022995 79.053284 88.970001 95.048897 189.466568 96.002693 102.397278 102.034683 568.695801 104.049423 796.582031 105.043175 182.869308 106.998344 42.299191 107.036621 107.355927 107.049797 435.312622 116.048096 60.171146 116.981346 121.462448 117.020416 1258.838257 117.05835 186.23468 119.059402 123.024239 122.060257 117.63295 123.013 240.722931 130.040222 437.299591 130.052887 196.358353 131.060028 249.77388 132.045654 203.294891 133.052094 294.333496 134.003769 65.878105 134.048645 82.871796 135.054504 118.490028 137.030502 121.134735 139.021637 72.453072 143.059784 180.831314 145.040298 101.843552 145.075607 110.374046 146.058624 94.344826 148.06311 546.075623 148.075531 957.258118 149.064438 64.352226 150.024078 90.304001 150.054581 110.470451 151.008652 619.135376 151.032379 454.845764 158.047485 684.050842 159.055252 2506.609863 160.05011 278.662292 162.022095 39.726337 162.076843 300.33493 163.027069 67.091667 163.033142 241.720032 163.051117 52.569633 163.086395 605.409363 164.03981 768.820984 166.031128 688.854126 173.070969 7236.982422 175.032608 77.276711 175.075485 72.46843 175.093323 100.120544 175.614151 23.230011 176.036575 25.80019 177.049026 41.799988 178.01384 99.29985 178.019714 264.593597 178.032242 87.267036 179.027496 1613.51416 191.027374 311.152954 192.035202 4788.67041 192.049622 57.351864 193.059647 79.658234 193.139191 31.850164 194.029648 93.011162 196.069321 14.968597 201.066513 216.330154 205.04245 114.593735 206.05043 233.64624 206.058517 70.738922 207.05867 17275.167969 207.072708 101.872566 208.269623 31.195839 208.298553 18.369192 209.054596 340.910706 218.063797 25.217077 222.081696 515.700378 233.038559 80.229301 236.024475 51.412193 236.097565 88.367455 238.040237 697.998901 251.040237 91.489738 251.051971 117.372086 254.046417 60.961376 266.069611 159.197189 END IONS BEGIN IONS TITLE=CCMSLIB00016270869 PEPMASS=625.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161155 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O INCHI=InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42) INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270869 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270869 SCANS=7079 57.656273 11.0 111.08004 129.0 121.541985 11.0 135.114304 79.0 219.100449 93.0 284.37561 20.0 321.20163 107.0 338.240448 78.0 377.181183 72.0 395.198822 67.0 489.275848 94.0 504.659973 62.0 507.243835 97.0 507.258392 983.195557 509.23233 78.0 509.289062 73.0 511.666565 51.0 525.147827 12.0 525.230591 73.0 525.249512 238.0 525.27179 10520.87793 525.299744 218.0 525.402344 127.0 526.786743 40.0 526.880432 39.0 527.410522 24.0 527.457397 30.0 527.58728 41.0 527.601746 38.0 527.735229 22.0 528.263428 135.0 528.792908 11.0 529.139648 34.0 529.161316 21.0 529.287781 29.0 529.497375 40.0 539.296631 37.0 539.840271 34.0 551.24884 191.0 564.398682 13.0 569.252197 311.0 569.266113 420.863953 569.99823 45.0 570.245728 32.0 570.298279 25.0 572.058716 14.0 625.324585 528.111328 625.355774 86.0 628.604187 13.0 629.880676 47.0 699.453308 11.0 790.867676 11.0 845.232849 11.0 874.383667 45.0 910.988525 44.0 964.572021 41.0 1028.719116 11.0 1065.02124 50.0 1291.285522 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270870 PEPMASS=585.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161155 [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O INCHI=InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42) INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270870 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270870 SCANS=7080 55.017002 55.0 56.048122 106.0 57.069832 106.0 65.0401 102.0 77.040024 130.0 91.054657 1551.371094 91.067123 104.0 105.069298 615.592285 106.077354 103.0 115.053139 870.693542 117.068375 181.0 119.049385 106.0 120.079811 104.0 129.06955 1107.795898 129.078339 118.0 130.296371 11.0 131.077713 138.0 131.085907 981.0 131.097183 129.0 132.080368 310.0 132.75322 11.0 133.064682 3265.838623 133.100891 70.0 133.113571 46.0 133.361938 16.0 133.752182 25.0 134.059326 54.0 134.097275 317.629486 134.756714 30.0 135.07962 67.0 141.06839 172.0 143.0504 94.0 145.097702 30.0 145.103378 117.0 146.05777 276.965515 146.095474 1659.036133 146.109726 37.0 146.872009 11.0 148.446518 39.0 149.09671 1021.0 157.064148 587.0 157.099869 61.0 158.107437 112.0 161.075684 93.0 171.077362 123.0 173.095444 175.0 175.15863 51.0 176.111938 97.0 185.094376 68.0 186.097885 106.0 187.07402 78.0 187.113983 203.0 195.117661 113.0 197.732681 21.0 198.090622 76.0 200.1073 103.0 203.104797 525.498657 203.110077 147.501358 203.126846 111.0 205.099213 104.0 215.108536 91.0 226.177551 138.0 231.119659 130.0 236.890503 113.0 242.126053 52.0 243.673065 11.0 245.131546 45.0 252.691422 11.0 255.118973 66.0 263.148529 127.0 263.168915 14.0 273.167999 191.991379 283.14801 118.0 291.180817 194.0 292.145905 64.0 301.156403 109.0 308.201202 221.0 317.180634 113.0 318.166016 69.0 318.174408 89.0 318.187775 453.0 319.164124 138.0 319.174011 159.0 321.215698 150.0 325.194153 97.0 334.182739 73.0 335.148163 79.0 335.211395 62.0 336.195892 2345.624756 336.230133 47.0 336.330933 53.0 337.184052 32.0 340.633484 12.0 343.17749 97.0 345.173431 107.0 353.217926 182.0 362.172607 280.107605 364.61676 48.0 379.203156 67.0 380.185577 477.654724 397.21106 462.0 402.085083 11.0 467.270782 222.0 486.27887 142.0 493.240814 63.0 495.27298 46.0 511.265106 519.727966 511.972137 34.0 529.269714 382.74704 530.281921 52.0 549.071655 11.0 591.052673 70.0 643.354065 11.0 738.497253 11.0 933.73114 66.0 1022.502197 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270871 PEPMASS=603.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD161155 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O INCHI=InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42) INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270871 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270871 SCANS=7081 75.085388 151.0 79.05468 53.0 90.722725 110.0 91.054024 2744.187988 91.061127 107.0 91.657104 46.0 96.043388 120.0 105.070381 1282.0 107.051773 101.0 108.043701 119.0 115.051666 369.0 117.069458 330.0 118.068314 116.0 120.081047 362.0 120.669136 35.0 127.381638 89.0 128.065018 78.0 129.07048 2121.165771 129.076553 81.0 129.083694 54.0 130.924606 53.0 131.05043 89.0 131.084976 1877.8573 131.098984 105.0 131.192505 84.0 132.0802 357.0 133.064697 5095.522949 133.922974 36.0 134.097519 73.0 141.070053 342.0 142.060272 115.0 142.067764 94.0 142.080872 80.0 143.048523 190.0 145.065552 103.0 145.100998 196.0 146.058472 105.0 146.096024 6274.665527 146.123016 72.0 149.096786 1528.694336 149.153473 48.0 155.084641 101.0 156.079834 66.0 157.063614 3155.0 157.100861 749.0 157.112045 135.0 158.004761 48.0 158.097672 351.0 159.082565 116.0 165.066833 110.0 167.088257 138.0 169.101868 613.0 171.07782 329.0 171.114334 93.0 171.634521 62.0 172.075134 125.0 181.099854 84.0 181.104507 165.0 185.095184 758.0 186.085022 79.0 188.08934 97.0 191.105453 143.0 192.093155 70.0 198.092178 245.0 203.086563 109.0 203.097748 77.0 203.105774 670.0 203.14476 67.0 204.13765 77.0 209.136093 92.0 214.119156 98.0 215.108536 94.0 217.105682 69.0 220.133865 106.0 239.386902 47.0 245.131546 90.0 245.141373 118.0 273.162292 180.0 275.183807 106.0 290.152649 268.0 290.185638 134.0 291.140076 121.0 296.662445 49.0 301.161835 79.0 308.203339 177.0 318.182465 1065.392212 319.164032 317.0 321.122833 82.0 334.007629 33.0 334.177368 55.0 334.185455 53.0 335.148163 94.0 335.178589 228.833328 335.208313 140.0 335.213226 100.0 336.19574 11860.338867 337.180603 399.297577 337.21579 123.0 337.24176 100.0 337.827515 42.0 338.205322 199.0 338.410889 47.0 340.187225 92.0 340.671173 65.0 343.442322 46.0 344.162781 217.0 352.197357 78.0 353.213318 133.0 353.225098 594.0 354.207001 4668.838379 354.254791 65.0 355.521118 41.0 356.852051 46.0 362.175385 373.0 371.232391 57.0 380.188599 75.0 386.066467 60.0 397.207794 181.0 467.212921 86.0 468.253967 144.0 468.27951 85.0 475.872162 41.0 485.280945 2528.0 486.258087 95.0 486.313507 58.0 488.26889 84.0 503.294006 232.0 511.258362 502.182831 522.132446 92.0 529.274414 139.0 578.341736 56.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270872 PEPMASS=352.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD160613 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCC1OC(n2cnc3c(NC4CCCC4O)ncnc32)C(O)C1O INCHI=InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19) INCHIAUX=GYWXTRVEUURNEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270872 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270872 SCANS=7082 41.038891 189.872925 43.018669 187.751938 55.018433 375.437408 57.033615 674.424438 57.069592 157.910797 61.028576 149.003876 65.038719 506.168091 65.105644 36.794174 67.054497 6473.992676 69.033569 223.66832 71.01281 515.127808 73.028709 267.563904 82.040634 67.457634 82.064819 120.737244 84.080574 772.45343 85.028793 258.50766 85.065109 139.128174 94.040085 593.651001 94.045082 107.593391 97.027695 45.74482 109.051125 92.295593 109.076469 165.115433 115.039879 157.71376 119.034302 1579.18811 121.051476 130.768158 134.060532 245.983612 136.06192 25912.677734 136.073227 58.959351 136.078781 83.988762 136.40889 26.817228 136.827438 18.311897 147.066055 59.895428 148.061996 1572.744873 148.073349 105.427086 148.976807 20.569859 149.082428 100.659019 160.062103 727.110779 173.069992 222.390854 173.084122 141.957642 185.0811 299.019226 200.092255 112.447472 202.108856 23702.822266 202.128128 26.299414 203.134918 47.954807 220.079239 56.800697 220.119415 44298.378906 220.137985 184.81514 220.413986 35.289101 220.862534 14.996528 221.014008 10.249527 221.096008 26.423063 221.142227 36.161472 221.358917 20.83568 221.76532 17.316395 222.300354 18.582216 352.156555 126.487968 352.164185 487.323883 END IONS BEGIN IONS TITLE=CCMSLIB00016270873 PEPMASS=466.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tebuquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(Nc2c3ccc(Cl)cc3ncc2)c1 INCHI=InChI=1S/C26H25Cl2N3O/c1-26(2,3)30-15-17-12-20(14-22(25(17)32)16-4-6-18(27)7-5-16)31-23-10-11-29-24-13-19(28)8-9-21(23)24/h4-14,30,32H,15H2,1-3H3,(H,29,31) INCHIAUX=BCHMRNALCJISMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270873 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270873 SCANS=7083 187.034714 50.504234 188.025482 75.877556 393.056213 5630.731445 393.084259 162.943329 395.052277 2089.096436 END IONS BEGIN IONS TITLE=CCMSLIB00016270874 PEPMASS=372.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baricitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1 INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20) INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270874 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270874 SCANS=7084 39.023239 217.889664 41.038319 91.187531 42.03434 104.733406 54.034054 518.489258 56.049904 83.53894 66.033867 4534.943848 66.038956 105.129639 67.029037 1151.715942 68.049759 2467.811768 68.058258 101.178886 69.044243 121.730782 78.033775 292.7677 80.049019 76.069672 93.044899 3204.27002 93.055466 112.766922 94.040756 186.23613 94.066269 90.85154 95.015625 85.026009 95.060547 2744.358887 95.067665 62.624493 95.78302 16.600744 96.057335 72.016876 104.049202 155.275818 105.044968 889.395203 105.055298 68.319916 106.060356 42.889378 107.060448 72.449219 114.033752 59.757175 117.044144 95.625443 118.039978 1681.3302 118.052979 281.947174 122.027161 213.982437 122.072113 130.084091 129.043411 28.736095 130.039932 64.705177 130.05191 126.072639 131.048584 128.833939 131.060104 617.752563 132.055893 1222.998413 134.071579 311.115845 144.055344 382.003448 156.05748 184.703003 157.051453 67.976418 157.06369 409.407013 158.059692 125.408401 159.066559 5327.421387 159.076538 110.161339 160.042923 517.748779 160.061798 80.706841 169.049347 223.847168 183.06601 311.623047 184.062408 46.978081 184.073975 515.131409 185.069336 652.1297 186.077576 13902.90918 186.0896 126.672585 186.100433 99.788223 187.053726 557.734924 197.083466 220.956711 210.077148 1551.342529 211.085983 239.969681 224.093475 305.377686 234.078568 123.144295 235.079773 110.864853 237.086868 193.733627 250.095383 97.778435 251.042816 69.007874 251.104355 29867.291016 251.123337 249.009567 251.147537 17.395029 251.196899 12.343692 251.791016 19.009417 251.932434 12.135383 252.046875 20.091307 252.088196 26.183441 252.150375 19.482122 252.306427 13.024194 252.674316 10.252581 253.072327 24.487085 253.150787 33.336769 253.235413 11.171914 263.102325 66.327492 267.095642 247.264923 278.116455 183.257233 280.130249 570.488953 372.026215 51.465748 372.094879 46.982685 372.124084 19737.767578 372.143372 177.061203 372.157349 35.891289 372.832458 16.79006 374.21402 20.350636 374.356812 16.83218 374.75531 14.49196 END IONS BEGIN IONS TITLE=CCMSLIB00016270875 PEPMASS=352.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F INCHI=InChI=1S/C14H20FN3O5/c1-7(2)11(20)23-10-8(6-19)22-12(14(10,3)15)18-5-4-9(16)17-13(18)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H2,16,17,21) INCHIAUX=JENQKQULWYRSBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270875 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270875 SCANS=7085 36.436592 11.0 55.054764 94.0 134.032654 422.0 310.14212 113.0 332.119995 545.905823 353.172455 38.0 353.255096 37.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270876 PEPMASS=526.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MFCD31814089 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270876 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270876 SCANS=7086 42.03524 50.988834 53.038643 543.34259 67.054146 274.583038 80.049232 54.781677 92.048264 40.889107 93.060654 52.53875 94.065575 732.875366 95.049835 62.126667 110.060875 20.781261 120.067429 39.041061 122.05999 8215.955078 122.06749 119.495697 163.087982 38.476337 324.141998 46.446613 324.147552 124.443344 336.146088 89.373703 362.160461 37.267033 362.164642 47.884605 386.152863 35.595005 387.166626 31.551136 388.179779 175.957825 390.191528 65.775322 403.184906 22.302551 509.229279 46.096939 526.257874 181.350052 END IONS BEGIN IONS TITLE=CCMSLIB00016270877 PEPMASS=445.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N INCHI=InChI=1S/C19H26N4O7/c1-3-5-6-7-8-13(24)29-10-12-14(25)15(26)19(30-12,17(21)27)23-9-11(4-2)16(20)22-18(23)28/h2,9,12,14-15,25-26H,3,5-8,10H2,1H3,(H2,21,27)(H2,20,22,28) INCHIAUX=FWLVGQMFWPRMIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270877 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270877 SCANS=7087 158.032089 539.238403 293.097168 130.919266 310.125702 315.0961 445.164093 40.431637 END IONS BEGIN IONS TITLE=CCMSLIB00016270878 PEPMASS=423.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N INCHI=InChI=1S/C19H26N4O7/c1-3-5-6-7-8-13(24)29-10-12-14(25)15(26)19(30-12,17(21)27)23-9-11(4-2)16(20)22-18(23)28/h2,9,12,14-15,25-26H,3,5-8,10H2,1H3,(H2,21,27)(H2,20,22,28) INCHIAUX=FWLVGQMFWPRMIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270878 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270878 SCANS=7088 41.038757 184.766327 57.069958 131.320709 66.034088 364.715179 68.049919 825.207275 69.007996 303.473633 81.044662 637.673401 85.028641 36.524864 85.101128 165.201736 91.027931 250.048218 93.045021 2012.417725 95.013283 171.522949 97.0289 115.894974 108.055092 280.302765 109.039696 4053.089355 109.050529 47.783287 113.096077 106.513359 118.039749 1860.965942 119.023483 239.579926 136.022842 10.791997 136.05069 29480.226562 136.062485 47.974861 136.070282 40.442719 136.130066 21.642202 136.57785 28.179152 136.878891 15.841629 137.192551 16.426741 142.233322 16.858484 158.045914 118.422653 176.054337 26.691698 END IONS BEGIN IONS TITLE=CCMSLIB00016270879 PEPMASS=393.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1 INCHI=InChI=1S/C18H24N4O6/c1-16(2,3)14(23)25-8-10-12-13(28-17(4,5)27-12)18(9-19,26-10)22-7-6-11(20)21-15(22)24/h6-7,10,12-13H,8H2,1-5H3,(H2,20,21,24) INCHIAUX=ZIDOSGGTPOEHSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270879 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270879 SCANS=7089 41.038536 300.78714 55.017838 6714.09082 55.0243 77.316612 57.069927 10342.470703 69.044983 455.330017 85.028481 244.427475 94.0392 607.725159 95.024384 1536.080688 97.064438 159.226334 110.023376 104.771919 112.050331 23748.896484 112.061317 42.998142 122.021645 97.812561 140.034134 214.51799 166.06076 201.980652 198.075638 356.709015 224.090683 221.241791 282.133209 1158.390869 335.134094 159.931946 END IONS BEGIN IONS TITLE=CCMSLIB00016270880 PEPMASS=603.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27) INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270880 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270880 SCANS=7090 102.956741 56.604382 112.050545 111.918411 120.965515 57.903351 134.032959 1521.81958 188.045486 38.828121 206.054916 84.976753 219.000656 34.827641 228.038132 52.935276 251.078751 110.01825 308.00238 73.253006 326.016144 326.552704 344.023071 68.979324 353.007629 43.584885 353.016022 46.300953 353.028809 319.267151 371.035034 82.525162 487.087952 64.411453 END IONS BEGIN IONS TITLE=CCMSLIB00016270881 PEPMASS=581.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27) INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270881 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270881 SCANS=7091 41.039112 161.675873 43.05447 259.115967 55.018356 59.448936 55.053581 50.751598 67.017815 812.612427 69.033897 35.51318 69.044769 185.280945 70.028618 76.427551 81.044456 266.116577 81.05056 75.880157 85.028458 217.022263 85.03933 35.974842 94.040428 380.066254 94.045929 40.401653 95.024094 973.855957 95.036583 19.566536 96.008705 41.070671 97.039459 44.066597 98.984482 412.773926 111.043625 141.828217 111.948792 31.749477 111.978149 42.322052 111.993408 26.358574 112.037186 149.828003 112.050682 59187.898438 112.059532 107.551941 112.062836 502.951019 112.14267 15.120093 112.2342 14.181989 112.358093 28.049725 112.363846 19.658421 112.381668 17.790531 112.466904 33.936611 112.482277 13.691142 112.495613 13.324624 112.528053 14.454337 112.577553 13.638341 112.587563 12.055844 112.728554 14.145571 112.751419 19.942413 112.784103 16.611071 112.798294 13.480371 112.806702 13.019351 112.835106 13.26364 112.863518 22.577524 112.909981 17.337271 112.944099 14.947878 112.968452 11.595834 112.987862 34.183025 113.004143 37.045506 113.013161 24.816893 113.047676 628.358032 113.392632 11.393278 122.023781 8880.40332 122.035774 128.011749 123.006783 11.711503 123.038139 36.45377 124.050606 1462.594971 125.04747 38.302593 137.058426 43.94622 140.035721 38.301044 145.037949 33.69611 148.049545 11.261845 150.029373 291.756531 152.034531 157.453033 152.045074 20.387438 154.096985 177.345673 155.101089 72.540718 160.050034 83.616753 163.049866 18.157558 164.0466 201.891953 166.049316 44.037411 166.059814 634.262268 177.042175 32.470524 179.057037 42.801926 183.006851 43.052769 186.047073 65.336098 186.052475 123.085968 188.045273 265.767639 189.049225 39.595612 192.010971 25.583597 192.01741 185.292725 196.073273 46.194332 206.053268 63.04884 206.057007 168.270477 219.999008 120.832161 224.066986 762.885254 228.098465 530.586792 233.065872 164.710083 233.073257 18.656973 238.011688 125.323776 239.016418 19.945675 245.06636 27.888874 251.07785 1431.796143 251.111435 46.890362 252.09433 29.132223 286.021332 166.732285 304.032715 337.519714 313.033722 32.467777 322.040375 70.876366 331.043427 349.156189 331.052002 53.340576 349.056732 90.552444 350.062439 34.40519 END IONS BEGIN IONS TITLE=CCMSLIB00016270882 PEPMASS=576.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31) INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270882 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270882 SCANS=7092 66.031525 67.877876 110.039291 47.97942 145.002716 21.066902 145.996994 349.429382 154.083878 330.387024 155.047302 30.271675 173.993927 63.627472 188.044586 322.387268 196.997375 234.878342 216.040466 72.517548 236.046051 20.746693 253.023346 96.65033 262.045288 19.064167 268.036926 36.515858 278.056427 25.066545 310.082855 475.617126 352.053284 92.640305 352.057983 22.501911 380.051178 52.96476 394.10202 205.402802 407.102631 30.392096 422.097595 122.13578 489.076752 21.540459 507.075989 38.546761 507.085754 16.133352 507.090668 110.863937 549.137573 148.392471 END IONS BEGIN IONS TITLE=CCMSLIB00016270883 PEPMASS=554.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1 INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31) INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270883 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270883 SCANS=7093 44.049961 554.694153 67.018486 1806.599976 82.040123 1044.451782 84.054977 129.796555 110.034843 1127.276733 121.03817 95.107292 122.023399 3444.01416 122.034363 235.318237 124.017082 276.177399 128.045395 9799.816406 128.053055 132.030899 136.050079 143.315536 182.056046 414.370331 200.046936 5997.791016 201.042847 126.534798 222.049774 1172.019287 222.068237 57.765751 246.052505 2710.081543 248.050797 127.657112 267.072601 1475.265137 272.064697 235.046951 288.104004 177.186707 294.051239 90.980698 318.073151 137.876984 321.064209 1153.117554 339.07486 819.828491 END IONS BEGIN IONS TITLE=CCMSLIB00016270884 PEPMASS=440.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24) INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270884 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270884 SCANS=7094 149.08139 61.054379 161.083115 74.131126 175.061325 280.92514 177.077484 67.156792 205.073685 88.588089 219.088715 74.798332 227.0569 34.427319 228.063049 107.840729 231.084946 46.283417 243.086441 280.457916 261.098022 91.003487 265.06427 58.447861 279.105438 58.099388 279.11203 51.458946 END IONS BEGIN IONS TITLE=CCMSLIB00016270885 PEPMASS=418.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24) INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270885 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270885 SCANS=7095 37.007248 131.978119 39.024044 152.325089 41.039066 544.82373 43.017994 152.588516 43.028549 72.776741 43.05452 1352.244629 45.044949 616.991028 55.016598 79.907372 55.054081 122.063461 57.034016 189.574631 57.06955 860.841003 67.053833 151.122604 71.049324 71.013779 75.044563 80.31105 78.034622 67.072998 80.048203 173.990814 85.10125 705.098938 89.059227 443.686493 90.031357 41.353672 92.045029 94.339775 95.084969 425.983337 104.04924 137.517181 107.061119 147.162369 113.095978 1223.147949 117.044243 392.3367 119.055672 135.210342 119.060089 344.7677 120.042694 98.939743 121.062477 147.997101 131.105133 51.27121 132.055054 151.895523 133.039169 769.897644 133.048187 113.849625 134.071899 244.874802 144.055634 837.835571 146.072083 108.446663 148.073898 1047.263184 150.065384 171.361664 159.042068 77.427864 159.067154 128.260864 160.0522 154.422836 161.082138 9215.713867 161.093658 243.800323 162.073929 150.892639 162.403076 12.598926 170.058807 135.168564 173.060394 57.223457 173.081573 161.272705 175.063141 433.63028 177.078094 1148.693481 185.117783 53.899647 186.077988 946.340454 187.062302 96.106674 187.935089 49.624237 189.077515 6440.65332 189.094864 153.745392 200.093124 190.852432 202.07283 422.534088 204.08638 305.420197 205.073456 284.329742 214.07132 100.65686 215.090683 181.482864 216.087738 13107.908203 228.082687 78.594246 230.106354 41.113968 231.087738 133.24353 243.087753 346.529724 279.107239 92.088417 288.109589 97.869995 306.119995 417.628571 418.209686 387.176025 END IONS BEGIN IONS TITLE=CCMSLIB00016270887 PEPMASS=406.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nebivolol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1 INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 INCHIAUX=KOHIRBRYDXPAMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270887 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270887 SCANS=7097 42.033688 216.207291 42.042557 42.622978 44.049675 4584.281738 44.054005 235.401047 44.058784 52.78381 55.01762 234.986191 55.054691 174.697479 56.048702 175.991882 58.065289 319.193909 68.050163 144.389664 70.064613 213.019562 73.008408 58.012646 77.038498 536.574707 80.048935 115.430267 82.065231 257.173218 84.080887 367.935913 91.053909 29.279289 94.065262 107.253899 96.081566 57.351738 97.044556 283.869141 103.054169 5244.436035 103.062439 123.461784 105.046799 38.368027 109.045204 889.247192 109.051895 68.56839 112.030113 39.459332 123.060577 9765.96582 123.068565 143.689514 123.07412 99.168526 124.47084 20.210773 125.03952 2022.990967 125.048584 49.843639 125.053268 27.395447 128.06105 61.137066 129.069275 156.569839 131.048981 131.940399 133.044769 331.110596 134.046799 41.937534 135.060852 103.562996 137.039749 401.867065 139.05513 121.622612 149.039825 321.034149 149.075745 435.58493 151.055176 12954.428711 151.06691 88.805649 151.074463 54.584702 152.068512 18.721384 152.224915 28.738276 162.046188 79.394035 165.07132 382.819458 167.050034 123.439301 177.070435 461.439728 178.102539 59.768787 179.088501 58.686031 194.098404 24.819481 195.08194 223.116089 206.098129 161.839905 208.114777 299.033051 212.108353 293.701752 220.112015 130.936417 224.100739 21.248709 224.108749 602.49707 238.122955 443.942169 264.135529 73.850662 282.149017 316.559021 388.171448 720.672852 406.077637 13.320659 406.166809 335.0112 406.182617 9383.691406 406.212891 50.638248 407.208588 78.744507 END IONS BEGIN IONS TITLE=CCMSLIB00016270888 PEPMASS=405.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N INCHI=InChI=1S/C19H24N4O6/c1-3-5-6-7-8-14(24)28-10-13-15(25)16(26)19(11-20,29-13)23-9-12(4-2)17(21)22-18(23)27/h2,9,13,15-16,25-26H,3,5-8,10H2,1H3,(H2,21,22,27) INCHIAUX=BBXJPIZHJPRABV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270888 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270888 SCANS=7098 41.039082 87.33123 43.053341 39.336025 55.017494 35.036179 56.021561 38.514069 64.018105 50.798382 66.033844 443.011749 67.018028 77.86438 68.04985 234.704132 68.055878 11.373347 69.008202 310.579437 71.023956 125.552917 81.04438 427.263885 85.026642 43.667091 85.10067 130.887573 91.028725 125.438339 93.044533 1322.925781 95.086037 17.121294 96.007782 62.578991 108.057251 31.650927 109.034973 30.278269 109.039322 1728.383789 109.061974 13.964424 118.040001 687.204163 118.054482 14.455184 119.024033 290.916992 123.06147 50.54607 136.038986 57.784908 136.050491 11691.155273 136.0578 57.17028 136.064728 153.189545 136.07341 32.390392 137.046295 151.023895 151.053528 19.007427 406.184326 26.105774 END IONS BEGIN IONS TITLE=CCMSLIB00016270890 PEPMASS=426.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Doravirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270890 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270890 SCANS=7100 42.033428 195.800262 55.017811 61.764896 55.029148 2268.162354 56.026699 74.736549 56.049118 97.765678 58.028854 1118.709106 107.009155 166.87294 112.050377 13771.609375 112.683464 17.714418 113.047951 240.893646 115.000847 107.080772 142.009567 200.116409 260.037628 286.491699 267.014984 63.606709 295.012238 134.538986 315.013916 5868.816406 426.050446 63.898609 427.066223 102.353592 END IONS BEGIN IONS TITLE=CCMSLIB00016270891 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Brequinar [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28) INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270891 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270891 SCANS=7101 39.022961 35.896324 43.017712 165.740692 83.029778 74.503281 91.054337 64.366333 101.038109 183.247177 107.029549 169.83876 108.02549 29.341835 109.044022 310.763641 115.054634 187.520172 121.045113 2171.541992 122.036865 97.723167 122.041916 31.227718 123.024147 61.333977 128.049377 518.26001 133.045013 4147.034668 133.054504 80.568008 134.040192 3938.947998 134.056854 122.280449 138.033401 59.501919 140.049347 2043.517578 146.061157 85.655151 148.018631 387.542084 148.026886 82.18457 148.055267 2138.960449 149.040512 409.542877 149.054535 11.124043 151.05426 85.248978 152.05127 152.171265 152.063599 41.111767 153.067688 49.129021 158.039597 3505.570801 158.050735 68.953583 160.055649 3570.276367 161.040878 128.827148 161.067642 52.081879 162.033264 54.243877 169.057312 31.348978 170.054657 167.603165 171.060242 369.082977 176.050171 557.212402 186.035706 204.318008 196.068497 67.321106 199.05603 155.014816 204.045059 263.035828 236.085358 45.439316 297.094238 49.745476 310.10498 101.670738 314.083893 57.126507 316.091461 19.440969 329.087585 34.792042 329.100494 176.367126 330.108704 270.256653 332.124878 966.747925 332.147278 37.985085 348.107178 25.981302 348.118347 549.88855 357.116699 64.741516 358.106018 104.311798 376.078735 95.01387 376.094574 71.026268 376.114899 44229.171875 376.137207 362.177032 376.913574 28.694294 377.032837 11.547161 377.146179 51.510971 377.231384 15.692495 377.477081 12.727204 377.514282 15.664038 377.53009 19.278318 377.603607 17.956312 378.032806 16.584824 378.234222 28.01317 378.245728 12.189202 379.640869 16.366175 380.069214 21.335081 380.579468 14.302001 END IONS BEGIN IONS TITLE=CCMSLIB00016270892 PEPMASS=416.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(C)(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H26FN3O7/c1-9(2)14(23)27-8-11-13(29-15(24)10(3)4)18(5,19)16(28-11)22-7-6-12(21-26)20-17(22)25/h6-7,9-11,13,16,26H,8H2,1-5H3,(H,20,21,25) INCHIAUX=ZVUSOWBIIVJHKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270892 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270892 SCANS=7102 35.999458 47.275097 38.015701 78.844757 39.023682 794.603699 41.038887 2279.105225 41.047009 37.330235 43.017994 48.702942 43.054485 6598.379395 43.060555 97.728111 55.017853 82.332069 55.054302 258.772522 59.028831 108.601631 65.039337 181.652054 71.049187 1385.707397 71.054886 69.374077 82.039993 160.590775 83.029129 32.268391 83.049355 1568.485107 85.04464 520.957581 89.059486 50.544193 110.032127 50.723785 111.043983 313.657196 113.039452 2353.299805 113.047569 88.841576 128.045151 1036.03064 173.096817 127.845352 219.103027 337.430817 258.090027 61.668766 289.135376 36.737419 289.144714 1816.784912 289.158539 32.772301 290.152618 18.971609 328.13382 29.728521 329.133179 83.834503 END IONS BEGIN IONS TITLE=CCMSLIB00016270893 PEPMASS=530.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24) INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270893 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270893 SCANS=7103 39.023476 96.159378 41.039143 138.273804 43.054333 893.90509 45.033321 88.321472 45.044914 118.78582 57.033539 118.413307 57.069695 746.73877 67.053459 60.504669 73.028099 48.567757 85.028542 128.88179 85.101425 993.825745 89.059616 250.757812 95.086052 187.598068 101.059814 52.847549 104.036942 96.414871 106.0522 46.875797 113.095886 951.716064 119.046242 80.906784 131.047119 124.267677 131.052109 70.652534 131.10672 131.478195 134.058151 89.029793 146.060989 135.388382 161.043442 42.046108 172.062134 198.821381 174.049072 53.602795 174.053635 52.340019 185.115631 40.967979 201.063644 274.279022 260.965881 78.588966 272.963104 1623.806396 286.943359 163.153488 297.957672 238.430008 300.947601 84.003395 300.958862 1768.51709 327.955902 148.072113 327.969055 5435.700195 327.982849 85.275185 354.967957 123.214798 372.9776 38.66967 390.988525 51.730007 399.984283 59.45084 399.997986 59.869946 418.002808 166.960175 503.083038 21.367147 530.09552 67.718613 END IONS BEGIN IONS TITLE=CCMSLIB00016270894 PEPMASS=552.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24) INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270894 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270894 SCANS=7104 228.062729 22.17845 286.946686 36.444393 316.951569 21.836111 338.933167 112.511787 354.970062 162.200851 354.974548 55.006931 372.980011 21.664017 376.949371 88.956345 394.961517 109.709587 525.060974 41.538963 END IONS BEGIN IONS TITLE=CCMSLIB00016270895 PEPMASS=418.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ZSTK474 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1 INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2 INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270895 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270895 SCANS=7105 41.038418 112.029793 42.033985 75.233841 43.054878 147.78891 44.049316 174.117523 67.029747 276.588593 68.024208 1413.846191 68.049332 371.838562 69.019974 76.514793 69.04454 474.376587 71.048599 504.075867 72.044655 440.31311 84.044807 431.869995 94.040001 5976.271973 94.045822 36.389671 94.051796 73.849777 95.047867 39.205181 96.055779 118.671486 97.039223 209.191071 111.056076 204.350784 113.071861 76.928741 138.066254 11698.625 138.080505 104.463684 139.062378 31.306826 139.161774 26.893435 155.05806 28.823235 165.072861 68.843803 194.04985 68.513786 250.12999 1102.489746 251.127213 69.004616 374.152649 175.558624 398.173828 1121.808716 417.932068 17.449131 418.17984 9019.913086 418.203186 104.948898 418.216034 19.697823 420.23233 19.092089 END IONS BEGIN IONS TITLE=CCMSLIB00016270896 PEPMASS=351.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UC10 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=S)Nc2cc(C=NOC(C)(C)C)c(Cl)cc2)cco1 INCHI=InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23) INCHIAUX=PLGIIOKXCKDKEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270896 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270896 SCANS=7106 53.038834 110.169327 55.053833 158.405731 87.024887 106.593185 90.034248 277.250214 97.010155 2292.098633 99.000061 1504.764404 100.997574 208.014877 104.050079 86.511223 108.044395 542.044617 109.9916 689.317017 113.00383 201.218292 118.027557 117.203407 123.993225 289.165009 125.005463 23278.833984 127.00135 329.563263 127.020309 89.305649 138.01091 217.471741 154.006363 209.471741 160.009384 154.134171 165.022797 74.796593 168.974182 1137.687378 182.987045 56.474979 187.991547 223.132004 194.976288 401.485535 212.987762 6919.207031 214.986847 318.96463 215.039841 577.605164 217.028046 1054.895386 225.063828 1300.443115 243.031631 364.892365 243.057312 74.746552 249.021545 80.254532 250.009399 148.013794 251.01564 863.523682 261.042419 3382.085205 263.038269 323.742218 278.029266 377.96051 295.030792 2227.286621 297.027985 213.564667 END IONS BEGIN IONS TITLE=CCMSLIB00016270897 PEPMASS=406.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Taletrectinib (free base) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1 INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28) INCHIAUX=HEVHTYMYEMEBPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270897 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270897 SCANS=7107 54.034504 73.281372 80.037926 56.406677 81.044395 311.461639 95.047607 50.650146 103.043282 22.808498 103.056656 93.237839 105.033958 25.38866 107.049355 86.306984 116.050323 69.645485 120.042725 41.22332 123.061325 77.589165 132.043655 43.405468 211.097092 43.418221 212.084076 72.369217 226.084991 91.58429 227.093964 888.659119 239.084351 23.736689 239.09407 39.176529 284.149292 62.736305 348.135712 60.816521 349.146271 3518.23584 389.174408 23.585579 406.203674 2446.712402 END IONS BEGIN IONS TITLE=CCMSLIB00016270898 PEPMASS=283.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=154130-99-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCN1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1 INCHI=InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3 INCHIAUX=FOQRKFCLRMMKAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270898 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270898 SCANS=7108 39.023148 260.809052 41.038815 614.192505 41.043438 78.051201 43.05492 754.097534 44.04958 705.236206 53.038399 460.062317 55.054695 65.150879 56.050316 34.169987 65.038231 829.32373 67.041817 72.260025 67.054871 306.463501 72.080772 4586.41748 72.088287 32.477581 72.683769 19.848019 77.038933 449.170959 80.048836 194.234207 82.066895 127.829987 91.054161 2377.103027 95.049118 174.787613 95.0839 15.987679 96.079414 54.164783 103.052902 495.016663 105.070564 41.771774 106.064438 254.373016 110.059967 285.336456 110.066452 63.836815 112.35289 40.778996 117.057533 73.568169 117.069405 48.900074 118.066246 156.617355 124.110832 100.8479 126.127319 78.926743 130.065262 1531.309814 130.073074 103.652023 132.07959 51.355049 132.083206 124.87455 141.067413 37.453583 143.08075 55.977848 144.080811 340.935272 148.112549 43.294792 150.096222 24.077299 152.106766 1055.557251 154.065125 365.533112 157.091309 96.214172 158.060043 2433.588379 158.077316 32.581791 160.074753 291.273193 167.073776 73.064568 168.08165 207.100845 169.089035 474.233917 171.098999 23.133341 171.10347 33.068539 172.111618 129.367767 178.118423 13.391797 180.079224 49.020294 182.06424 46.847366 182.095947 85.29483 184.111969 616.698975 194.093811 123.287468 196.075592 65.329262 197.083435 518.63269 198.090836 1143.990356 209.101257 76.15448 210.089035 34.801674 212.106857 1850.128174 226.124252 22.751154 255.148056 144.028107 283.180298 136.368973 END IONS BEGIN IONS TITLE=CCMSLIB00016270899 PEPMASS=515.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Telmisartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 INCHI=InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) INCHIAUX=RMMXLENWKUUMAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270899 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270899 SCANS=7109 152.062103 40.243336 211.076111 553.735474 305.175446 556.182922 497.227936 125.470886 515.238953 100.183426 515.243042 160.481445 END IONS BEGIN IONS TITLE=CCMSLIB00016270900 PEPMASS=415.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(Br)c(-c2cccc(NC(=O)C(=O)Nc3cccc(O)c3)c2)n1 INCHI=InChI=1S/C18H15BrN4O3/c1-23-10-15(19)16(22-23)11-4-2-5-12(8-11)20-17(25)18(26)21-13-6-3-7-14(24)9-13/h2-10,24H,1H3,(H,20,25)(H,21,26) INCHIAUX=ZWNVTOFIFFJZJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270900 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270900 SCANS=7110 65.039093 790.28894 80.050323 137.14238 92.047852 235.861908 93.033676 1515.157471 108.018753 81.502174 108.044296 1310.942749 110.059921 3515.544189 110.746544 28.70962 111.045097 94.537651 115.0401 69.669846 120.043182 130.533752 129.056381 396.02002 136.039871 856.297668 155.061417 449.87738 156.068115 993.551208 170.070221 33.593266 171.079269 504.706635 173.094559 1567.75 199.073334 470.794769 219.964813 137.422241 221.962463 59.275688 234.986832 1040.125488 236.984634 595.783447 249.997284 836.372192 251.996567 140.860489 252.012894 1825.629883 254.0103 646.196655 261.999146 117.41497 263.995087 65.709648 277.99173 937.952026 278.980286 27.97584 279.98996 518.779968 280.001129 166.665024 END IONS BEGIN IONS TITLE=CCMSLIB00016270901 PEPMASS=494.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dasabuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(-c2cc3c(cc2)cc(NS(C)(=O)=O)cc3)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C INCHI=InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) INCHIAUX=NBRBXGKOEOGLOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270901 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270901 SCANS=7111 39.022587 95.98835 41.038586 135.517563 57.07016 2662.123047 103.052635 110.656662 219.079071 127.123146 221.108551 112.014069 248.105728 100.969612 299.119751 34.674854 302.100494 82.687759 315.112701 614.629395 316.118866 944.329895 331.10791 329.512115 344.105194 181.791916 353.097595 93.602058 357.16098 74.47036 358.118683 2670.356689 359.126495 8060.412598 372.181702 97.977257 395.102417 168.907394 400.168488 335.420044 414.179657 221.409775 415.189697 4080.928711 438.112152 4273.609375 438.145752 74.303169 494.17569 2834.227051 494.208405 82.744232 1000.756592 10.120928 END IONS BEGIN IONS TITLE=CCMSLIB00016270902 PEPMASS=500.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Halofantrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1 INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270902 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270902 SCANS=7112 44.049847 341.036407 57.069733 109.956841 58.065247 2962.803955 58.070713 151.669739 86.095467 111.368126 100.112007 7560.002441 142.159561 5281.289551 144.948273 16.012114 150.005142 10.055737 482.165222 140.865082 500.173126 146.062195 501.346527 115.255516 502.193085 370.907013 END IONS BEGIN IONS TITLE=CCMSLIB00016270903 PEPMASS=356.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amodiaquine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)Cc1c(O)ccc(Nc2c3ccc(Cl)cc3ncc2)c1 INCHI=InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23) INCHIAUX=OVCDSSHSILBFBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270903 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270903 SCANS=7113 65.037514 98.583145 77.040253 325.644012 105.034782 224.216705 118.066032 83.960022 163.016937 268.256683 167.074554 137.778961 177.035629 227.4189 179.034363 265.540863 188.026306 135.568375 204.077805 126.111534 248.094208 124.726257 255.071228 463.504974 283.063568 18580.992188 283.08609 182.743057 284.736237 22.30736 285.599243 35.873695 END IONS BEGIN IONS TITLE=CCMSLIB00016270904 PEPMASS=368.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C13H19N3O8/c1-6(2)23-13(20)22-5-7-9(17)10(18)11(24-7)16-4-3-8(15-21)14-12(16)19/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,19) INCHIAUX=XUADGCIUOHZTTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270904 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270904 SCANS=7114 21.442299 11.0 21.57049 11.0 23.964802 11.0 25.356089 11.0 29.311363 11.0 30.050644 11.0 43.690113 11.0 46.756882 11.0 57.912186 11.0 60.835846 11.0 80.626961 11.0 86.840309 11.0 111.107155 11.0 112.902306 11.0 130.157227 11.0 134.806625 11.0 150.028229 120.0 152.221573 11.0 163.402985 11.0 176.412918 11.0 184.198761 11.0 187.564896 11.0 191.213348 11.0 194.30101 11.0 199.999298 11.0 209.191513 11.0 212.594498 11.0 241.978119 11.0 248.847504 11.0 262.16217 11.0 274.042511 11.0 282.072083 134.0 292.039856 11.0 330.653412 11.0 346.489227 11.0 378.953949 11.0 401.614441 11.0 428.319733 11.0 449.4953 11.0 460.335327 11.0 483.065399 20.0 502.39267 20.0 537.062012 11.0 598.705139 11.0 603.958435 11.0 634.804138 20.0 637.561279 11.0 654.93689 11.0 673.866455 11.0 684.672913 11.0 708.49884 11.0 736.563599 20.0 752.591736 11.0 784.127563 11.0 810.719727 11.0 847.621582 11.0 863.055115 11.0 874.851746 11.0 885.045593 11.0 890.36145 11.0 892.725037 11.0 908.84613 12.0 923.659851 11.0 982.378723 11.0 1040.210449 11.0 1080.672607 11.0 1104.868652 11.0 1207.005859 11.0 1231.773315 11.0 1252.253052 11.0 1258.084473 11.0 1291.460327 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270905 PEPMASS=362.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C16H19N5O5/c1-7-10(5-25-8(2)22)12(26-9(3)23)4-11(7)21-6-18-13-14(21)19-16(17)20-15(13)24/h6,10-12H,1,4-5H2,2-3H3,(H3,17,19,20,24) INCHIAUX=ZKEJNSKDWXBBJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270905 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270905 SCANS=7115 39.023849 85.129402 43.01812 624.23291 52.358944 14.771602 52.714947 27.816366 58.304256 16.927084 65.032761 15.984978 65.038788 2419.573975 65.048515 38.937519 66.031097 108.534225 72.24469 26.253839 79.054001 607.769653 81.069374 1050.835693 81.075981 22.954569 82.040092 82.990265 89.647697 44.962723 90.980499 108.479836 91.006287 43.822933 91.033257 92.049683 91.039375 24.819017 91.054131 45919.75 91.060753 137.552872 91.066406 477.036011 91.135895 48.467209 91.331161 64.868065 91.33773 33.04023 91.761505 33.330654 91.952492 32.056377 91.986938 19.073322 92.019691 21.864519 92.095261 10.491023 92.603836 10.069319 93.180573 10.182508 94.299278 10.728095 95.062462 80.822212 106.154488 10.266267 109.050308 364.993683 109.0644 1273.596069 110.034943 2469.935791 128.044083 126.494118 134.046143 249.928116 135.030106 5799.217773 135.039459 109.513817 152.056564 12861.111328 152.072739 100.930748 152.079636 38.70977 153.039444 374.553772 186.077377 489.151062 197.084732 50.198338 239.104462 15.538103 251.055145 18.790535 END IONS BEGIN IONS TITLE=CCMSLIB00016270906 PEPMASS=331.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)23-10-8(6-18)22-12(14(10,3)15)17-5-4-9(19)16-13(17)21/h4-5,7-8,10,12,18H,6H2,1-3H3,(H,16,19,21) INCHIAUX=UASGMHVBMFQTIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270906 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270906 SCANS=7116 70.028496 2431.198975 96.008682 1494.260376 113.0345 8354.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016270907 PEPMASS=582.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Arbemnifosbuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1 INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30) INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270907 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270907 SCANS=7117 31.400991 26.059048 43.018726 57.603085 44.049538 307.260468 55.016907 97.038071 55.053913 171.97084 57.03347 91.373894 75.023499 105.752731 77.038231 79.593048 80.048935 47.618771 80.584908 26.766615 83.049461 215.332916 85.044342 103.328728 95.047661 23.828995 101.037704 35.208595 111.043114 68.487175 113.037689 72.419899 120.080452 44.998459 121.065033 183.945541 128.085815 55.775616 131.049683 131.649323 136.076981 30.865278 137.059769 54.644043 137.856934 18.296618 141.067673 51.138977 156.081772 53.52108 164.080154 287.477356 164.090332 25.921743 165.088501 892.781677 183.019989 99.321175 191.104782 53.235142 200.046677 3749.740234 200.059052 45.665653 200.222885 13.43248 202.159622 15.686515 205.084335 31.895353 219.098709 115.794861 220.124771 17.649309 223.111282 374.048553 228.039597 38.593021 235.109695 113.452332 238.067093 28.708572 246.05365 501.196564 257.114319 31.348265 267.039246 39.533924 275.124634 156.521637 295.131531 6707.03418 295.150665 48.647293 295.167999 16.561171 300.061462 52.60387 313.140076 47.662846 318.074982 36.635181 321.148041 24.371172 330.079285 204.183807 330.090179 1169.764771 348.099518 75.142448 375.090393 62.395378 376.079041 136.333023 376.095215 3373.249512 376.11203 132.540741 418.142303 338.761902 418.150421 132.84845 418.179169 15.251299 451.135101 28.615923 470.144073 38.577557 540.174316 190.910965 540.179749 347.967072 541.175781 94.799789 542.194092 24.537045 582.224609 1689.07251 END IONS BEGIN IONS TITLE=CCMSLIB00016270908 PEPMASS=531.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL13929257 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1 INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35) INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270908 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270908 SCANS=7118 43.053989 116.529991 43.586994 32.857212 44.050457 82.747803 47.28194 19.707731 55.054813 233.435806 56.049629 1656.496826 58.065281 3111.989014 65.038879 191.09938 67.053902 309.859314 67.603981 15.416168 68.048843 155.331711 69.071205 169.883926 70.065262 2413.061279 72.080574 803.604492 79.055229 145.928055 81.070198 116.145241 82.065254 753.42926 84.080505 441.047302 91.030624 56.633015 91.054138 21507.945312 91.062492 246.505722 91.648544 20.352787 93.070549 43.942104 94.06456 77.568565 95.085945 239.239716 96.080956 65.063545 106.065239 441.701782 110.096992 1489.677612 110.104889 99.43763 116.049034 455.274689 118.064148 362.764191 119.0849 173.11499 124.112236 1676.965332 124.124748 72.595757 127.123245 544.731995 128.103821 38.936142 130.063461 76.380501 132.080994 350.254395 133.087372 425.271973 134.096497 465.886017 141.138519 159.55983 145.448486 15.521878 146.0952 317.132416 183.103775 169.895309 213.102554 2341.36084 213.114731 59.787647 213.120865 45.94973 215.153198 565.674316 224.143265 3119.995361 227.118134 912.868286 244.141113 206.34938 244.148987 110.770073 270.113129 38.539619 270.160004 25376.527344 270.174225 67.899437 270.180511 222.551895 270.189972 18.135109 271.147858 51.40332 271.326477 12.692903 271.464996 20.630413 272.3508 10.728993 284.175903 7819.768066 284.193726 72.797447 285.196564 59.985317 334.190857 60.066685 371.178528 48.334255 375.217834 49.961987 376.217285 51.86401 467.283478 55.564369 468.282593 74.551384 531.243042 682.376892 END IONS BEGIN IONS TITLE=CCMSLIB00016270910 PEPMASS=354.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TK9MSV53AD [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COC)nn12 INCHI=InChI=1S/C20H23N3O3/c1-4-15-5-7-18-20(14-9-13(2)10-21-11-14)16(6-8-19(24)25)17(12-26-3)22-23(15)18/h5,7,9-11H,4,6,8,12H2,1-3H3,(H,24,25) INCHIAUX=UECHVFIKTBUKTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270910 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270910 SCANS=7120 45.033752 39.028557 107.072395 44.14209 118.066132 34.775818 130.066116 27.367186 131.071793 58.517399 154.065399 35.002869 168.081055 11.096229 170.085999 41.630539 182.09584 11.414295 183.092072 15.068689 193.076324 41.836277 195.092758 35.186787 196.099503 70.088524 205.078949 30.884928 206.084259 21.080708 207.091537 56.453968 217.076447 15.526574 218.096436 21.107136 219.077621 24.656422 219.090088 30.420788 219.106918 47.076851 220.081467 14.467401 220.087982 80.391151 220.098282 46.427692 221.09549 46.814598 221.107986 118.017097 222.103149 34.920971 232.085617 48.212212 233.094925 190.672882 233.104614 23.983841 234.103714 195.855103 234.116699 57.43784 235.110916 170.63269 235.121948 127.573532 237.137848 231.864395 239.11821 34.328754 245.104919 17.135733 246.102585 171.244308 246.116074 49.577148 247.101303 12.357335 247.110291 2271.96167 247.117462 43.111675 247.127136 31.909409 248.106445 43.772625 248.121048 24.460272 249.10733 31.230711 249.120987 21.727398 249.138397 29.634399 250.097748 40.066978 250.133835 99.519608 251.100159 39.868748 251.105972 410.222351 251.142929 56.337761 252.114792 27.412903 260.116028 35.719715 260.120422 10.285806 261.120636 14.595675 261.126526 93.320175 261.139282 82.315102 261.145844 28.072527 262.133911 5452.421387 262.140961 14.251822 262.152832 53.576954 263.126434 27.97798 263.141754 55.752476 264.10849 10.878924 265.121643 202.706406 265.154724 28.398571 276.148682 520.760071 276.153137 28.940472 277.162354 20.780363 279.133698 18.945305 279.171509 25.705509 280.132812 17.116159 280.144501 9457.975586 280.159729 101.746651 280.16806 35.600529 280.177612 43.562508 281.672729 15.291081 282.144745 70.965912 292.144989 29.639502 293.118286 20.787201 294.121674 24.415737 294.160095 415.083466 295.157837 31.258041 322.148438 17.825388 322.154266 161.360275 354.178406 31.887173 END IONS BEGIN IONS TITLE=CCMSLIB00016270911 PEPMASS=331.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C12H18N4O7/c1-15(2)12(20)22-5-6-8(17)9(18)10(23-6)16-4-3-7(14-21)13-11(16)19/h3-4,6,8-10,17-18,21H,5H2,1-2H3,(H,13,14,19) INCHIAUX=SWGJILVREPPXPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270911 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270911 SCANS=7121 38.013863 85.504692 39.023056 376.619995 41.038891 653.605713 42.034214 162.341507 46.065006 580.66626 55.01178 55.826832 55.017727 1922.02832 55.029358 719.229675 56.0131 214.701096 57.03363 230.283798 66.022247 79.65065 67.027863 74.78846 68.037476 286.290558 69.008698 141.168091 69.033386 2044.717285 69.043861 152.840652 71.012825 1118.776733 71.020615 174.041702 72.044273 12675.457031 73.041061 115.99308 82.040009 4952.571289 82.049103 57.017502 83.023972 383.622528 83.047813 525.623047 87.044434 155.0616 90.054695 4376.52832 95.021225 168.310287 97.028229 16120.392578 97.040352 99.26564 110.034546 1858.676758 111.042961 2809.50415 112.025635 163.714127 115.039314 297.719727 128.045395 17342.515625 128.060577 99.17485 129.033524 12.443918 129.042404 306.659241 144.065002 421.822968 170.053787 94.215988 204.086746 1932.235962 224.066116 64.618294 END IONS BEGIN IONS TITLE=CCMSLIB00016270912 PEPMASS=376.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=linezolid [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270912 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270912 SCANS=7122 38.962833 111.102257 42.034031 159.928268 56.049721 72.345917 72.080521 41.51347 86.060417 69.104431 100.076225 58.588291 181.063049 35.084816 205.076965 35.500713 206.081207 58.226154 208.086243 62.282429 219.089249 29.805326 232.086334 19.752077 248.104721 71.435524 249.11261 130.792068 262.106842 27.099466 263.118073 27.459507 264.111237 41.318993 276.123566 42.109261 277.119385 258.683289 277.125793 38.749779 288.124359 35.873592 290.129669 47.720829 290.140686 104.161484 291.121033 95.185966 291.131927 59.922432 303.13855 14.359531 305.136261 58.927391 305.155426 23.609695 316.130035 32.372551 318.146088 694.892273 319.145538 48.946896 332.154327 46.432835 332.162628 36.87788 334.138855 61.772488 348.181244 22.650366 376.18808 9558.833008 376.208069 105.00647 376.224396 24.558813 377.087708 30.934931 377.117249 22.882715 END IONS BEGIN IONS TITLE=CCMSLIB00016270913 PEPMASS=398.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)C(CC)CC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C18H25N5O4/c1-4-10(5-2)17(26)27-13-6-12(9(3)11(13)7-24)23-8-20-14-15(23)21-18(19)22-16(14)25/h8,10-13,24H,3-7H2,1-2H3,(H3,19,21,22,25) INCHIAUX=MCGYRJGIYGJWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270913 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270913 SCANS=7123 174.036758 78.681183 193.08287 11.671659 195.093475 14.578114 239.128983 466.689941 398.149719 24.597078 398.178497 67.925415 398.182526 169.29126 END IONS BEGIN IONS TITLE=CCMSLIB00016270914 PEPMASS=376.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)C(CC)CC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C18H25N5O4/c1-4-10(5-2)17(26)27-13-6-12(9(3)11(13)7-24)23-8-20-14-15(23)21-18(19)22-16(14)25/h8,10-13,24H,3-7H2,1-2H3,(H3,19,21,22,25) INCHIAUX=MCGYRJGIYGJWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270914 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270914 SCANS=7124 20.379299 126.0 22.688114 93.0 23.100683 68.0 24.147213 115.0 25.596125 153.0 37.505856 94.0 38.233635 124.0 38.772568 97.0 39.023914 258.0 41.038857 675.0 42.99707 86.0 43.029003 69.0 43.054474 2434.0 45.478863 103.0 48.95665 160.0 50.895302 73.0 53.038559 345.0 55.018261 136.0 55.028744 240.0 55.053215 85.0 56.151737 91.0 63.021862 94.0 65.038559 1633.0 67.054306 86.0 68.267395 78.0 69.033875 383.0 69.069115 128.0 71.085533 1578.743652 71.095329 84.0 71.465164 75.0 74.571915 114.0 77.037346 252.0 77.042862 119.0 77.046997 136.0 79.053986 3499.049561 80.024063 103.0 81.033195 94.0 81.069618 7119.0 81.079857 54.0 82.040123 341.0 82.076881 107.786209 82.635834 130.0 84.431587 67.0 87.043404 47.0 88.803268 86.0 89.059502 109.0 89.322037 132.0 90.993774 39.0 91.03273 122.0 91.054169 29434.0 91.065498 340.0 91.089684 71.0 91.158646 41.0 91.717339 41.0 92.594833 65.0 93.030609 126.0 94.040726 111.0 94.08033 110.0 97.065125 118.0 99.079712 929.0 105.044159 143.0 106.058014 116.0 107.034531 284.0 108.019287 83.0 109.051689 897.0 109.064667 4076.0 110.005112 90.0 110.026527 113.0 110.034592 8254.0 110.041351 76.0 111.030769 457.0 111.099854 55.0 123.12632 151.0 134.045639 577.276794 134.842484 131.0 135.019455 101.0 135.030151 21844.0 135.596771 44.0 135.611404 38.0 135.843781 45.0 135.906021 50.0 135.968292 44.0 136.028595 814.00885 151.601456 52.0 151.90715 53.0 151.949738 120.0 151.965225 55.0 151.982651 99.0 152.05658 64516.0 152.063522 267.764709 152.071106 567.235291 152.372086 40.0 152.414734 46.0 152.715439 46.0 152.7892 40.0 152.954254 42.0 153.030029 44.0 153.041504 970.0 153.05423 1707.628052 153.298264 44.0 153.434418 60.0 154.058014 99.0 154.637115 46.0 155.166855 55.0 155.198166 58.0 164.057434 169.0 242.116333 96.0 260.122955 105.0 261.121979 75.0 274.111542 83.0 278.130676 92.0 376.188263 445.8255 884.327942 96.0 1102.699829 87.0 1289.5271 117.0 1294.834106 88.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270915 PEPMASS=398.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK3145095 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(NC1CCc2c(NC1=O)c(F)cc(F)c2)c1n[nH]c(Cc2ccccc2)n1 INCHI=InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27) INCHIAUX=ATQAGKAMBISZQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270915 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270915 SCANS=7125 52.018467 1451.771729 54.033752 45.114021 55.028744 39.373524 65.039429 65.453308 68.049561 49.566353 69.008316 904.244141 77.037529 56.580738 79.029823 84.647758 79.054283 36.175205 80.012939 1055.452881 82.027603 33.291885 82.039986 176.3125 91.05394 2434.168213 91.064468 63.743057 101.037804 43.987244 103.054466 55.981483 105.031883 135.843872 107.035294 90.130211 110.098213 54.214115 115.035309 53.99192 116.047966 54.455898 117.056778 54.807293 118.065254 138.690704 121.044678 1094.370483 127.035065 508.34079 128.050064 314.422638 129.035812 41.493309 134.038971 58.164757 135.048645 39.157967 140.029694 113.60733 141.050949 1172.123535 142.046585 280.021912 148.055756 5158.415527 148.064774 93.194946 151.035355 609.733459 152.029984 149.724014 153.038406 1981.218262 153.047913 165.476959 153.054245 160.502548 154.046097 5040.732422 154.05954 69.757423 158.038376 57.995453 160.086212 456.227814 166.046494 236.080612 168.024918 445.392792 168.037659 31.398491 168.061951 39488.359375 168.077896 272.723877 168.092361 24.233458 168.273895 13.451702 168.449112 13.755908 168.482422 17.825985 168.744827 16.198185 168.88652 18.328568 168.910126 21.946007 169.057007 26.593294 169.191956 11.507355 169.218552 10.632289 169.344284 22.622284 169.428986 12.231941 169.524734 28.882256 169.58548 10.609544 170.065872 38.486912 170.103683 11.795969 176.028534 61.794228 178.045837 742.818481 178.051422 25.581758 178.064713 42.022423 185.083267 927.935608 186.066177 14552.736328 186.08136 77.402847 196.057358 2339.181641 203.084732 109.641296 203.093048 10256.329102 203.110428 82.784096 204.076736 2886.409912 204.093216 293.722809 204.104309 106.532249 205.033096 16.215851 205.07222 97.238007 205.174011 11.754629 205.187637 11.891273 213.082581 62.469337 221.054413 35.962795 239.06073 42.013107 325.124176 71.513062 337.12262 28.239891 352.132355 169.728546 352.138245 2004.300659 352.150299 103.33567 352.159515 24.212324 362.120026 93.453697 380.133789 177.944412 381.136169 143.887222 398.14386 203.283249 398.309967 28.354422 END IONS BEGIN IONS TITLE=CCMSLIB00016270916 PEPMASS=372.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GSK-364735 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1c(=O)c(C(=O)NCCO)c(O)c2c1cc(Cc1ccc(F)cc1)cn2 INCHI=InChI=1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26) INCHIAUX=QWLNINWUBHHOLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270916 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270916 SCANS=7126 42.034439 44.601128 44.050926 75.972672 45.033535 24.980877 62.060726 94.131119 68.99604 57.819153 83.029427 388.618011 92.049171 51.653755 93.059395 10.160979 104.049133 74.503151 108.044846 19.286976 109.044609 12929.1875 109.050568 127.712334 109.057312 85.397705 109.064262 26.128023 109.697647 11.486089 118.052963 51.808445 119.060196 419.639313 122.039497 40.179844 131.060257 54.15612 133.044144 92.400925 147.06015 110.856865 159.059586 351.212311 171.057907 32.728584 174.040543 47.377602 185.060135 49.170998 186.072083 407.74411 187.050003 72.087379 187.078323 66.624268 195.092072 59.165302 201.460938 17.506517 202.035736 26.390547 203.041 47.274837 204.083023 50.99081 215.09642 278.703613 216.050171 52.781475 227.098038 76.86319 228.064835 31.117548 243.096985 48.856571 255.093277 41.179409 281.066071 38.357086 283.087341 35.493511 310.087128 33.299484 310.098938 422.838348 310.737152 17.221527 310.86264 31.257933 310.969025 27.495602 310.980377 13.579412 311.020844 35.919682 311.042999 36.117176 311.056122 42.976158 311.063995 27.471403 311.083008 51615.363281 311.104523 538.158508 311.112946 13.383754 311.231384 23.699587 311.30658 20.481642 311.820007 12.397506 311.888428 12.947383 311.908783 16.709099 311.982727 25.03171 312.040985 16.161896 312.074463 17.828442 312.102509 49.105198 312.230621 29.541834 312.293823 18.12051 312.54538 21.071632 312.603668 13.172322 312.628113 17.642561 312.819763 10.266095 313.080505 55.382843 313.095367 80.124443 313.269226 13.031008 313.384521 28.619776 354.125244 731.604004 354.158966 20.032333 574.506042 30.568913 END IONS BEGIN IONS TITLE=CCMSLIB00016270917 PEPMASS=512.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL5195325 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C(C(=O)NC(C=O)CC3CCNC3=O)C21 INCHI=InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34) INCHIAUX=RBWMYPKAPIYTJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270917 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270917 SCANS=7127 41.039059 20.428562 42.034168 21.319014 43.018448 12.591746 43.054127 38.242458 53.039021 10.427795 67.054611 25.241619 68.049538 532.255798 69.070305 45.697933 70.065041 10.203709 75.023285 12.230975 77.038109 70.445206 78.033325 17.609045 79.054474 70.325279 80.049301 2216.062744 81.057602 119.102608 81.06189 12.930216 81.069885 73.652008 83.072021 28.348675 91.054298 26.479139 93.069893 82.245926 95.028976 26.522818 95.072899 93.236221 95.085274 26.009069 96.044525 18.862507 96.080414 267.404938 96.086609 15.834159 97.044426 73.522095 97.063927 33.697208 97.076385 33.070225 105.033218 26.455721 107.073059 96.25386 107.083054 16.794081 108.08078 113.425812 109.052147 16.987936 109.06456 183.558197 110.05999 27.027357 110.096237 792.324219 110.106216 23.538551 112.075539 30.492529 121.064278 35.08432 121.0755 10.442402 122.060104 130.835876 122.096397 863.501221 122.10218 14.01602 122.10759 16.90596 123.034851 22.120289 123.044426 39.329662 123.097343 19.306694 123.106857 11.185093 124.074898 10.960866 136.076157 43.921864 138.054184 12.875443 138.092041 24.811571 139.08638 420.651459 140.07074 201.826614 140.075256 18.690384 151.099167 37.607807 157.093689 13.745299 157.097565 48.753963 163.036362 119.402199 163.04213 15.314879 167.080643 27.728931 168.101395 13.525631 189.024628 24.429775 191.024536 16.78503 191.031265 391.450134 195.076767 28.721018 202.12323 11.727849 206.09317 18.916451 247.135345 19.036631 247.143951 520.146851 247.146835 10.948465 247.169327 10.814484 258.07373 168.448608 259.135681 16.385063 259.144257 482.601685 265.156372 11.149117 286.068817 504.062134 286.075775 10.210165 287.067719 21.576111 300.115051 25.717974 300.12085 469.247131 300.134338 20.996967 301.121002 15.156237 316.163116 13.880431 328.115784 1986.723877 328.125122 16.9818 328.136688 11.885757 329.110321 16.295698 329.125549 30.18042 329.131256 10.363948 494.176086 24.607821 494.187592 175.435593 494.194946 31.405043 512.200256 21.026114 END IONS BEGIN IONS TITLE=CCMSLIB00016270918 PEPMASS=418.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)CCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C21H31N5O4/c1-3-4-5-6-7-8-9-17(28)30-11-14-13(2)15(10-16(14)27)26-12-23-18-19(26)24-21(22)25-20(18)29/h12,14-16,27H,2-11H2,1H3,(H3,22,24,25,29) INCHIAUX=UVEXLWZHULPJJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270918 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270918 SCANS=7128 32.692028 15.430805 39.022663 161.918365 39.02573 66.088425 41.038513 362.131989 41.043457 86.579514 43.018623 196.182846 43.022099 47.265293 43.054298 463.051117 53.038757 297.057312 55.029015 124.87532 55.054268 289.093231 57.069889 2408.048584 65.038147 1280.93811 67.054459 456.411163 69.035637 84.145981 71.085693 967.108032 71.092392 98.1007 77.03788 290.730591 79.053978 2357.803223 79.066322 51.301582 81.069801 5737.432129 81.07946 123.604332 82.040825 151.514816 83.024063 63.581421 89.061752 132.253494 91.053917 24177.498047 91.066048 158.105499 91.135567 27.943336 91.590096 11.910072 91.690529 26.934162 91.73452 22.713255 91.962509 16.608212 92.073219 38.49828 92.260239 15.439214 92.47184 11.073065 92.556396 18.891281 93.070671 169.727554 94.04039 109.685966 107.035362 240.582947 107.048592 32.630615 109.050766 860.312744 109.064781 2597.474121 110.034683 6027.743652 110.995918 20.634882 111.031113 72.586365 111.048599 35.144291 111.08223 31.821629 121.100014 33.728691 123.116165 160.928177 127.075218 66.063354 128.043793 100.462616 134.046402 676.678894 134.980026 63.202209 135.03006 17583.183594 135.04306 55.559795 135.729279 17.835821 135.746078 20.62504 136.016647 15.73093 136.024017 69.303551 136.042374 58.09325 139.088364 10.300162 141.127945 258.014191 151.984589 33.521412 152.044205 83.498238 152.056381 59262.082031 152.070358 441.391876 152.175934 17.615704 152.248962 15.167085 152.318741 16.680866 152.414734 13.505679 152.422501 21.423922 152.651459 17.999681 152.839554 17.331043 152.869507 16.772863 152.990906 39.303123 153.040619 920.60144 153.052811 1075.211304 153.154617 24.935652 153.22966 18.556124 153.434479 19.78294 153.634857 22.298117 153.891937 28.085066 159.139069 78.756958 242.104019 353.012848 260.116394 157.325531 278.125336 227.326126 418.244507 545.611755 END IONS BEGIN IONS TITLE=CCMSLIB00016270919 PEPMASS=440.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)CCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C21H31N5O4/c1-3-4-5-6-7-8-9-17(28)30-11-14-13(2)15(10-16(14)27)26-12-23-18-19(26)24-21(22)25-20(18)29/h12,14-16,27H,2-11H2,1H3,(H3,22,24,25,29) INCHIAUX=UVEXLWZHULPJJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270919 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270919 SCANS=7129 174.037109 163.132812 282.093933 20.918598 440.225677 565.824036 441.225494 11.980684 END IONS BEGIN IONS TITLE=CCMSLIB00016270920 PEPMASS=423.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Repinotan [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1 INCHI=InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2 INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270920 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270920 SCANS=7130 218.155945 94.29467 423.136139 263.380859 875.936279 10.647335 END IONS BEGIN IONS TITLE=CCMSLIB00016270921 PEPMASS=317.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=214287-99-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1 INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21) INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270921 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270921 SCANS=7131 44.01371 282.979584 54.033401 56.154724 55.055084 202.340698 68.994141 93.004951 97.045959 99.423462 130.065262 83.983673 152.060822 103.954056 158.03656 26.966167 164.04248 41.699947 169.010452 83.822083 170.098251 272.591675 171.049423 59.164761 172.066925 94.762215 178.064529 96.762291 179.00444 151.37822 181.016556 107.583809 183.010834 98.439552 188.005295 36.066391 190.051727 15.731485 192.006546 65.721832 194.021622 49.418854 195.049149 69.243942 197.040024 21.414539 198.052307 518.545288 198.069595 155.425568 198.077286 166.979675 199.079391 449.205597 202.04039 48.828011 205.062088 52.160225 208.034134 40.520344 208.992126 83.524574 212.006195 113.55085 213.100403 81.317879 213.108246 66.881714 214.043121 491.236084 219.026901 140.189804 219.033478 323.311523 219.084167 231.265747 224.067566 139.807556 228.998657 108.834641 230.016724 13.358375 230.037399 90.037361 232.013199 1882.354614 233.015015 41.326622 233.048187 58.599766 234.008087 106.153976 234.034103 46.442562 234.048172 627.43335 238.073456 68.890533 238.084198 132.431702 239.091263 441.210846 243.014435 252.47728 245.022766 355.124451 247.06395 154.405609 249.003723 2096.457275 249.022339 123.099144 254.018494 44.051346 274.061096 977.155396 274.069305 110.643013 284.032562 80.032188 317.065613 824.78595 END IONS BEGIN IONS TITLE=CCMSLIB00016270922 PEPMASS=520.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Boceprevir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C INCHI=InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37) INCHIAUX=LHHCSNFAOIFYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270922 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270922 SCANS=7132 68.049545 1518.453613 69.069275 332.642792 82.073715 156.788055 86.096291 4056.966553 86.106667 67.641396 93.069992 110.019844 98.096107 413.117676 109.064728 1920.983521 110.096176 5922.103027 125.107033 111.522324 129.102478 88.880928 153.101913 130.145264 171.114441 169.552094 181.096405 111.262947 213.163879 300.322479 223.180496 280.406311 226.12207 68.616592 279.170074 589.568542 308.196014 4560.51123 421.284393 513.346863 END IONS BEGIN IONS TITLE=CCMSLIB00016270923 PEPMASS=470.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ebastine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270923 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270923 SCANS=7133 55.054737 81.753571 57.069523 305.975311 79.054756 110.242966 82.064308 100.602135 91.053703 1191.246704 93.067841 286.797485 105.069595 1797.127197 115.054695 137.813339 117.067619 246.514206 118.077011 617.607727 129.069916 125.147964 131.085724 553.785461 132.092682 1100.664673 141.06839 240.017746 146.072906 2135.180664 151.052734 113.028152 151.111481 127.823883 152.062225 4052.681152 152.078293 54.01054 160.99675 47.45417 161.095886 53322.214844 161.110352 675.98468 161.793289 34.045765 161.942581 27.838026 162.027924 24.478851 165.069962 3559.529785 167.056366 85.397865 167.065903 98.172516 167.085327 65315.683594 167.100632 532.350708 167.908646 24.306337 168.444946 42.602135 168.974091 18.630287 188.119583 2375.587646 203.143143 85167.6875 203.159653 1538.543091 203.556396 32.890862 204.051468 44.503536 204.074768 10.612675 204.460861 22.080988 204.727325 37.785191 304.229767 93.919014 470.305664 9213.15332 END IONS BEGIN IONS TITLE=CCMSLIB00016270924 PEPMASS=315.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Resiquimod [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270924 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270924 SCANS=7134 45.033848 312.314911 55.054295 1562.885498 73.06562 175.76944 77.040222 124.284103 79.054482 174.91011 82.064758 66.915833 92.048805 107.094032 106.066017 124.815407 114.033997 526.389954 116.047813 126.19619 128.048874 226.883667 130.066101 74.097527 131.061264 225.350143 140.048416 128.302719 141.045349 623.912598 143.060059 366.523499 153.044479 971.937317 153.054474 99.339333 154.039993 59.804211 154.068024 19.397959 155.061157 435.435333 166.065277 391.727478 168.057907 322.571014 168.069687 134.006439 170.070175 994.367554 171.056427 169.455368 178.054352 72.955101 179.052353 54.336365 180.055527 883.9104 181.077179 80.057159 182.070511 170.942657 183.09433 54.915565 184.088989 55.135098 185.081787 124.276344 193.076538 182.948273 195.069092 61.487507 196.0737 917.652344 197.006638 22.60924 197.082367 26124.876953 197.098618 196.504654 197.954453 19.082367 198.06076 62.487389 198.066742 194.869705 198.075714 88.715942 198.279709 10.784903 198.389084 27.431494 198.485275 22.319006 198.765244 25.7488 199.097427 215.843765 209.083084 287.979736 210.102097 205.711746 211.097687 603.304321 211.107117 80.31913 212.109787 148.476929 213.076904 247.425812 219.07695 50.538387 221.081314 93.672066 222.0905 272.618134 223.097839 322.867615 227.093704 144.116791 234.101364 442.871582 236.105743 2054.999023 236.126068 70.210632 239.129761 701.656433 243.125275 831.738953 249.113632 143.757797 251.015305 30.962683 251.12941 21717.464844 251.146057 232.654312 251.330963 43.741554 252.067764 22.252333 252.868835 37.282654 253.108688 522.312683 253.125824 41.900623 254.116119 696.145569 269.139496 5138.249023 269.154144 45.575386 287.152466 118.329605 297.17215 125.299477 298.176758 44.194435 315.129578 36.92075 315.181854 18970.769531 315.202515 47.283321 316.19632 200.790283 316.519501 32.496407 END IONS BEGIN IONS TITLE=CCMSLIB00016270925 PEPMASS=462.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O INCHI=InChI=1S/C21H27N5O7/c1-3-4-5-6-7-15(27)32-9-13-17(28)18(29)21(10-22,33-13)14-8-12(20(30)31-2)16-19(23)24-11-25-26(14)16/h8,11,13,17-18,28-29H,3-7,9H2,1-2H3,(H2,23,24,25) INCHIAUX=SRKWRBNJPKKKHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270925 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270925 SCANS=7135 39.023792 269.649994 41.03875 662.565796 43.054211 1622.304199 45.033955 253.025223 55.017624 747.992432 55.054283 1219.205811 57.033825 678.322693 57.070095 869.652527 67.017914 107.131989 67.054756 200.281158 69.033447 94.283012 69.069389 718.841553 75.043617 197.896896 77.037376 86.557846 83.048065 110.671776 83.085495 1445.399048 85.028221 1512.205811 85.101334 2078.855469 89.059341 945.78894 91.02961 238.733185 95.085838 358.001801 105.047012 113.913185 111.081039 123.927635 113.096367 1075.694214 115.029404 581.696106 118.039001 78.499077 119.023407 1061.56958 130.038742 320.81543 131.106979 176.438461 133.037094 113.734154 133.050949 212.321808 134.034683 85.071411 134.05896 185.140991 143.023041 92.660919 144.019043 95.861649 145.003632 1224.929321 145.049347 39.273952 146.035568 168.77301 147.019302 863.123474 147.066788 406.17984 159.055298 198.146439 160.038925 581.764099 161.045731 4233.299805 162.030411 224.620178 170.035141 338.517731 171.053223 311.417786 172.014023 143.40593 172.058716 166.016251 173.044891 90.678085 175.061584 2709.700195 185.118683 115.660004 186.031174 335.072235 187.048767 151.594879 188.046112 121.383339 188.055679 288.22229 189.039993 1435.130615 199.051437 100.947548 200.055618 646.567444 201.041153 199.806442 201.073578 66.081367 202.074783 38.457489 203.055801 1160.391602 203.071548 134.750397 205.072372 1174.553101 212.058746 907.890137 214.036697 659.358582 219.049454 510.946472 228.052582 2443.751709 228.062683 133.272125 230.066483 2761.154785 233.067688 722.880493 240.051788 37.197117 245.067154 104.329994 254.069016 123.046112 257.066132 742.991821 260.077789 3094.097168 260.091187 87.724213 293.091034 147.941208 300.070923 407.622803 305.09082 178.144592 318.081207 153.938553 320.099945 167.080444 323.102264 98.197075 430.17215 67821.273438 430.196564 1026.477173 430.77475 23.826393 430.787537 44.47496 430.928314 36.561478 431.093781 21.710672 432.098755 23.207949 432.243713 30.346739 448.185791 336.480011 449.191315 105.04879 462.198395 6043.163086 END IONS BEGIN IONS TITLE=CCMSLIB00016270926 PEPMASS=501.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUTICASONE PROPIONATE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3 INCHIAUX=WMWTYOKRWGGJOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270926 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270926 SCANS=7136 57.033508 889.717529 67.054283 148.556641 69.068741 87.53051 77.038818 296.152771 79.055077 465.394135 81.06881 86.487923 91.054596 1122.026733 93.069908 612.975586 95.086571 176.141693 97.064217 78.154274 105.069786 557.990723 107.048973 181.470169 107.085381 1742.761963 109.101608 503.37085 111.060562 236.125122 116.061493 175.072403 119.084915 708.763855 121.064819 6014.786133 125.039825 146.941818 125.077354 82.849815 127.056282 111.256187 127.092194 194.614487 129.067184 163.065201 129.071594 145.687958 131.084839 544.688416 133.064407 329.739105 135.080765 1120.507568 137.04068 69.751747 137.077637 289.499115 139.056335 850.188232 143.086136 283.983032 144.057968 55.601891 145.06514 542.881409 150.043732 139.762665 151.091156 942.930847 153.069031 85.053261 155.086624 190.84082 157.062607 214.414795 157.100021 126.073318 159.03212 53.155613 159.063278 120.654823 159.080078 809.858582 161.057922 101.121635 161.077118 174.092621 163.07486 131.137573 165.071747 504.676117 171.080109 1198.157471 173.07933 232.588837 173.096466 439.983582 175.09082 79.542358 177.070358 433.079987 179.086716 1591.422974 181.082245 89.941254 185.060989 154.582443 185.095398 411.291748 190.075409 155.667313 193.103165 105.612473 195.079697 107.836815 199.093399 136.511993 203.068024 86.853302 205.065094 1625.80188 205.102158 330.521851 207.093567 55.552849 208.091995 135.950134 213.109344 94.964767 219.078934 99.497154 221.097687 283.476654 223.10817 394.189423 225.071381 93.837112 225.090988 78.93795 234.103851 81.801842 236.118225 163.148041 237.090088 147.588501 242.108154 90.845604 245.080902 126.682373 245.094955 144.389999 247.146698 372.762482 249.124115 252.358566 251.105392 154.207306 251.143524 456.364838 260.119293 790.897888 265.159241 2369.622559 267.146881 109.354996 275.143463 2928.047119 276.163239 37.72168 285.166412 152.241562 288.111298 58.044888 293.153503 2170.255859 293.164734 296.861206 295.149384 1191.393555 295.182404 61.211479 296.145172 39.422604 303.141418 42.650673 313.159943 1074.639404 321.154083 224.973923 331.144958 83.840782 333.167023 244.568939 341.136475 196.147537 361.141571 572.848083 369.133881 78.477242 501.339844 208.770203 END IONS BEGIN IONS TITLE=CCMSLIB00016270927 PEPMASS=426.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dival-l-DC [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)C(N)C(C)C INCHI=InChI=1S/C19H31N5O6/c1-9(2)15(21)17(25)28-8-12-11(30-18(26)16(22)10(3)4)7-14(29-12)24-6-5-13(20)23-19(24)27/h5-6,9-12,14-16H,7-8,21-22H2,1-4H3,(H2,20,23,27) INCHIAUX=BPPMYUZIZUESBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270927 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270927 SCANS=7137 53.038998 1850.616577 55.054138 483.841125 69.03373 1300.794312 69.04393 514.229126 71.049423 116.131699 72.080574 5621.793457 80.982529 79.323494 81.004593 89.551605 81.033546 62647.738281 81.044998 643.128723 81.294685 23.0 81.300598 42.185001 81.710083 11.785472 81.751816 82.010193 94.040031 811.847656 95.023643 2754.494873 99.044037 2950.538086 110.096771 84.247452 111.985435 25.967075 112.022362 86.435852 112.034294 141.461975 112.050468 84549.375 112.063026 570.018005 112.355995 15.320094 112.707634 12.392735 112.880394 20.640188 118.087097 1094.24939 152.107697 266.212158 170.116898 825.903198 198.112991 645.409729 216.120102 171.093018 END IONS BEGIN IONS TITLE=CCMSLIB00016270928 PEPMASS=371.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3342659 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C)cc(-c2cn(C3OC(CO)C(O)C3O)c3ncnc(N)c23)cc1 INCHI=InChI=1S/C19H22N4O4/c1-9-3-4-11(5-10(9)2)12-6-23(18-14(12)17(20)21-8-22-18)19-16(26)15(25)13(7-24)27-19/h3-6,8,13,15-16,19,24-26H,7H2,1-2H3,(H2,20,21,22) INCHIAUX=FXZJAFXSAANSRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270928 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270928 SCANS=7138 57.033596 394.566254 61.028217 387.28241 71.0121 78.028084 73.029037 136.517365 81.045036 96.557976 85.028419 195.802368 103.051987 106.042 105.068085 183.85524 106.039719 742.677673 116.058777 26.408279 141.07045 177.978409 143.085739 484.794037 153.056732 264.623474 155.062515 75.842735 158.096405 77.520531 168.081284 1392.158447 168.089279 125.385735 170.095459 402.46109 179.062515 106.315712 180.065567 212.304825 182.085678 57.234619 195.091858 1030.401978 197.096649 308.196991 197.108078 791.234192 207.078766 833.272644 212.11792 566.49054 221.094116 53.689117 222.101746 1579.754639 223.097 219.138626 224.107864 294.177185 239.088318 15.337081 239.129852 78804.492188 239.148102 1111.834229 239.579544 67.932861 239.588943 83.967987 239.892776 16.398911 239.912582 13.383546 240.03714 28.237637 240.066483 28.912245 240.124069 646.90387 240.349487 31.516834 240.447235 21.294252 241.142212 178.782227 241.609985 18.600643 241.690933 16.093822 242.869995 17.065191 371.172791 193.382645 END IONS BEGIN IONS TITLE=CCMSLIB00016270929 PEPMASS=401.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Repinotan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1 INCHI=InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2 INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270929 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270929 SCANS=7139 42.034615 215.821625 43.01852 135.721451 55.05431 803.215881 58.065216 179.505981 70.065063 424.48877 77.038658 1717.093262 79.054832 431.174561 84.080612 1473.368652 91.054543 5474.398438 93.070145 264.704132 97.010406 130.310577 102.033112 826.795105 103.053368 591.975159 104.025421 248.871246 105.033737 742.023621 107.049103 2969.235107 110.09552 226.098831 112.113075 106.47625 113.005936 102.319412 117.070404 257.968048 119.048218 237.578857 119.0858 1485.506836 120.04425 496.474548 121.028641 544.279724 121.064919 1747.032715 124.11293 212.365311 128.062927 199.376251 129.069839 662.772705 130.040024 1062.084717 132.044342 865.933655 132.056961 450.86673 145.065201 69.441383 147.080399 5254.054688 147.096405 100.706467 164.107437 142.834686 165.996429 1080.275757 168.995499 1742.0448 184.005829 4419.738281 184.027084 69.025482 196.006302 7465.858887 196.021225 46.387863 218.153397 932.771362 238.053268 2652.464111 253.066223 77.860847 255.079437 959.634888 267.0784 2200.798828 267.087036 46.685341 293.095032 219.843491 295.11084 1141.608032 307.110474 296.530914 373.122009 151.722076 383.144775 136.944275 401.153687 10295.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016270930 PEPMASS=405.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=losartan [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270930 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270930 SCANS=7140 20.60561 11.0 23.825157 12.0 24.024897 11.0 26.418943 11.0 27.140669 11.0 37.750889 11.0 40.926151 11.0 50.781464 11.0 55.778511 11.0 63.293159 11.0 70.299377 11.0 70.346794 11.0 75.228943 11.0 89.349358 20.0 93.962181 11.0 102.204346 11.0 119.707405 11.0 119.810532 11.0 119.961868 20.0 120.595741 11.0 121.875443 11.0 130.663162 11.0 135.921417 11.0 140.54512 11.0 149.056503 11.0 164.55751 11.0 165.574509 11.0 168.00856 11.0 168.334442 11.0 169.976761 11.0 188.922516 11.0 216.001877 20.0 223.273209 11.0 233.152344 11.0 257.680389 11.0 260.988647 11.0 275.005402 11.0 283.307983 11.0 287.649414 11.0 291.154877 11.0 317.025543 11.0 333.074097 20.0 346.939758 20.0 350.88269 11.0 365.014404 11.0 369.432678 11.0 370.181732 11.0 380.122955 11.0 381.32428 11.0 382.57663 11.0 383.86795 20.0 389.935364 11.0 401.142639 11.0 404.711456 11.0 410.495117 11.0 414.156342 11.0 425.626251 11.0 442.53653 11.0 449.9151 11.0 466.889221 11.0 475.521545 11.0 502.737732 11.0 512.24823 11.0 519.56842 11.0 530.291626 11.0 534.916687 11.0 551.151855 12.0 573.452026 20.0 602.669983 11.0 641.350403 11.0 653.820312 11.0 658.745117 11.0 689.952087 11.0 699.473267 20.0 721.02063 11.0 722.928101 11.0 768.418335 20.0 782.290649 11.0 786.143494 11.0 793.877686 11.0 799.516602 11.0 835.057678 11.0 836.81958 11.0 849.589417 11.0 856.543701 11.0 891.609009 11.0 915.877319 11.0 952.047302 11.0 956.880127 11.0 963.459961 11.0 977.865601 11.0 1025.804443 20.0 1037.568604 12.0 1041.194092 11.0 1045.780518 11.0 1065.867188 11.0 1084.303101 11.0 1135.176392 11.0 1138.099365 20.0 1179.759644 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270931 PEPMASS=423.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=losartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270931 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270931 SCANS=7141 42.034439 81.733978 55.054646 193.148682 77.038101 846.222961 79.054893 829.987854 80.049957 766.903687 83.085289 167.874969 102.009193 195.661285 104.05014 160.172012 108.08065 324.595001 117.056435 56.023132 127.051765 66.78241 129.023071 44.635246 129.044739 330.337524 129.049545 91.928131 135.092087 208.326859 139.054565 58.171028 140.04924 372.175385 142.028641 936.082031 144.026077 116.121078 144.056396 71.087845 151.053528 424.428223 151.085815 65.725449 152.049881 52.129387 153.069305 1249.20874 155.060059 62.470684 163.054749 266.775848 165.058884 45.356567 165.06813 404.545349 166.079041 109.700081 167.082077 102.068047 168.066254 27.81432 169.065277 42.10014 171.067963 2596.873047 173.06575 667.575256 178.064209 774.061462 178.078003 267.328766 180.080399 4644.1875 181.077057 141.931732 187.060715 124.747734 189.079987 66.290054 190.065506 1294.758911 190.077759 46.789192 192.067627 1161.201416 192.079575 1944.378296 192.088974 30.827742 205.075027 1330.801025 206.098145 113.668694 207.008911 10.724347 207.091583 25160.515625 207.109344 69.694046 207.362961 24.45977 210.504608 25.360233 214.08165 45.546589 233.108414 58.784092 235.089569 162.935043 235.098404 1052.008911 241.076508 671.987732 258.101318 517.264709 278.060089 42.357319 283.106567 57.632965 294.076752 149.165085 298.113892 49.283859 298.125366 84.616943 299.12619 55.809708 321.089569 56.388878 324.153442 265.744751 341.171539 32.215519 362.137329 251.80127 377.154633 399.494537 379.151428 111.165062 END IONS BEGIN IONS TITLE=CCMSLIB00016270932 PEPMASS=524.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG-7404 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34) INCHIAUX=QCUZOJBYWQPLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270932 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270932 SCANS=7142 51.022381 33.615803 77.003006 22.444641 77.038345 18.581579 79.015465 33.679153 82.02726 24.767717 89.037964 123.462135 91.053535 37.389023 93.072617 55.024582 110.024467 693.779663 113.54084 15.070405 115.052925 27.845364 116.049873 316.552734 119.02446 23.713282 121.038795 39.291359 121.064079 142.55719 121.077782 24.364185 128.033157 60.936558 130.051666 24.064501 131.061218 238.698059 132.070343 49.618946 134.042603 17.115751 136.074951 66.854439 137.033813 54.637497 140.681107 16.677393 142.051346 64.231812 142.059692 20.720098 142.068085 24.681246 145.050781 26.153784 155.059097 29.349998 159.055313 190.32991 160.052048 32.190815 164.071014 152.675034 168.56749 15.568826 169.076706 23.502775 171.055084 35.776226 171.06279 36.569515 173.070404 11.497859 175.049103 21.055387 182.097321 15.131071 183.070282 20.509674 184.084244 27.231937 187.045151 21.750063 187.050568 1376.286499 188.056183 33.321697 188.087997 14.114866 196.08667 10.75539 199.070953 27.170355 202.058868 38.68433 210.064285 55.371506 210.111786 32.745758 215.044815 116.475098 220.314194 10.116949 224.083008 38.291836 227.140442 15.739442 228.076035 50.404312 242.091599 94.700844 252.051392 19.960611 252.06839 29.444515 252.077209 4122.683594 252.093536 16.810062 253.071167 44.476383 253.09845 23.671274 270.087006 2776.679443 270.103516 42.093616 270.107391 14.935712 271.085297 99.076134 285.47049 14.158289 298.050568 19.903145 298.06958 56.700081 298.082184 5080.592773 298.103241 26.018148 299.076569 31.048691 299.825653 14.671714 300.080597 55.743675 END IONS BEGIN IONS TITLE=CCMSLIB00016270933 PEPMASS=546.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AG-7404 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O INCHI=InChI=1S/C26H29N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8-10,13-14,17-18,21H,5,7,11-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34) INCHIAUX=QCUZOJBYWQPLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270933 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270933 SCANS=7143 40.01894 18.367191 106.025681 25.882406 120.043327 23.812193 121.064583 19.048244 159.013443 16.548603 159.054886 51.47316 187.048294 125.291077 199.055969 10.04774 211.047546 46.84063 215.043503 20.336832 240.033463 15.768363 249.117508 34.616974 249.122437 167.013321 253.08226 17.588261 259.102509 69.567642 268.934204 12.932552 292.057556 11.209957 299.098541 20.296144 320.062592 127.621902 324.077911 30.168812 327.132324 166.277039 337.091736 14.929446 370.127686 35.138973 370.137726 138.28978 392.170013 10.682425 423.126343 41.577465 435.177795 10.804519 436.174561 157.166412 437.17749 191.39978 437.199249 26.178783 438.187561 31.901358 463.145294 93.878967 463.160553 570.194397 518.162903 98.427444 518.173035 21.994518 518.207153 17.189817 546.195557 1913.912842 546.235474 13.275598 547.202209 115.682899 END IONS BEGIN IONS TITLE=CCMSLIB00016270934 PEPMASS=455.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RP-001 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CCC(NCCC(=O)O)c4ccc3)no2)cc1 INCHI=InChI=1S/C24H24N4O4/c1-14(2)31-21-9-6-15(12-16(21)13-25)24-27-23(28-32-24)19-5-3-4-18-17(19)7-8-20(18)26-11-10-22(29)30/h3-6,9,12,14,20,26H,7-8,10-11H2,1-2H3,(H,29,30) INCHIAUX=WNDDDFYFTSGSEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270934 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270934 SCANS=7144 20.270473 11.0 20.779936 11.0 38.499542 11.0 39.685764 11.0 45.852818 11.0 57.747456 11.0 83.343178 11.0 87.553162 20.0 107.569901 11.0 115.625526 11.0 121.889313 11.0 140.070709 74.0 163.079987 135.0 163.246506 11.0 171.174698 11.0 199.240402 11.0 204.264221 12.0 218.622772 11.0 222.017075 11.0 229.30249 11.0 231.361954 11.0 235.354263 11.0 260.653809 11.0 260.90744 11.0 263.817749 11.0 280.670563 11.0 281.892792 11.0 284.452271 21.0 304.851379 11.0 308.813019 11.0 315.026428 20.0 318.615936 11.0 330.339478 11.0 352.402405 11.0 367.144989 79.0 387.866364 11.0 418.052124 11.0 430.057404 11.0 443.395966 11.0 446.337616 11.0 455.851135 11.0 490.613098 11.0 492.033478 11.0 497.931793 11.0 502.582794 11.0 509.181549 11.0 524.937927 11.0 537.112976 11.0 541.263245 11.0 554.859985 20.0 563.520996 11.0 564.222168 11.0 568.048828 11.0 589.174316 20.0 593.375305 11.0 622.431763 20.0 627.59906 11.0 647.93811 11.0 665.356445 20.0 690.727905 11.0 715.094849 11.0 730.124878 11.0 737.86908 11.0 840.257874 11.0 855.275452 20.0 893.861511 11.0 922.94458 11.0 932.090149 11.0 969.10376 11.0 970.218811 11.0 978.258484 11.0 1014.427368 11.0 1070.178711 11.0 1075.570068 11.0 1178.443726 20.0 1187.410767 11.0 1219.556641 11.0 1260.459839 20.0 1276.121216 20.0 1291.946899 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270935 PEPMASS=433.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RP-001 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Oc1c(C#N)cc(-c2nc(-c3c4CCC(NCCC(=O)O)c4ccc3)no2)cc1 INCHI=InChI=1S/C24H24N4O4/c1-14(2)31-21-9-6-15(12-16(21)13-25)24-27-23(28-32-24)19-5-3-4-18-17(19)7-8-20(18)26-11-10-22(29)30/h3-6,9,12,14,20,26H,7-8,10-11H2,1-2H3,(H,29,30) INCHIAUX=WNDDDFYFTSGSEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270935 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270935 SCANS=7145 63.022705 366.205933 72.044174 1100.834717 90.033569 2235.419434 90.044914 45.67374 90.054695 1148.180298 91.017509 131.083237 108.044449 73.673836 115.053627 60.800236 118.028915 3518.69458 128.048279 246.111649 140.049942 909.819641 142.065491 40.254837 143.062057 33.38295 145.996674 77.258087 146.023575 36777.34375 146.036682 1040.117188 146.498718 21.752569 146.689392 42.455627 146.756744 18.356348 146.878983 24.865934 157.075958 1477.052124 188.069305 38.587227 302.092682 3325.565186 344.136627 166.796387 565.374023 11.656518 END IONS BEGIN IONS TITLE=CCMSLIB00016270936 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3747562 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCS(=O)(=O)NCc1cc(-c2c(C#N)c3c(cc(Cl)cc3)n2C)cnc1 INCHI=InChI=1S/C18H17ClN4O2S/c1-3-26(24,25)22-10-12-6-13(11-21-9-12)18-16(8-20)15-5-4-14(19)7-17(15)23(18)2/h4-7,9,11,22H,3,10H2,1-2H3 INCHIAUX=UNQXIRZDOXDTMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270936 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270936 SCANS=7146 80.049149 165.646042 92.0494 308.612152 106.052635 74.888519 205.076004 197.349991 218.083786 187.429184 228.027588 49.049675 230.070419 92.696304 232.085312 70.091637 234.105164 127.322563 236.82103 16.424625 240.043457 236.820175 244.084534 196.13295 245.085983 26.965988 245.096725 565.023926 245.103195 40.695736 245.791611 13.682361 252.047195 99.827003 253.052078 317.707031 253.059998 52.300526 259.095917 72.578026 261.113281 191.7258 261.173615 40.410637 265.040497 202.576889 267.056671 2801.287109 269.052948 571.845764 269.072357 127.600708 279.057312 454.87381 280.063751 4560.262207 281.056396 304.745056 282.051514 109.616913 282.077606 92.473587 295.074646 4949.447266 295.090973 53.094196 297.072449 882.354675 298.064819 67.584229 298.093323 527.237366 300.071899 97.442055 374.055298 84.346512 374.061188 52.15263 389.084015 7753.728027 389.102692 44.656723 390.329346 13.164072 END IONS BEGIN IONS TITLE=CCMSLIB00016270937 PEPMASS=559.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=atorvastatin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40) INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270937 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270937 SCANS=7147 43.018322 198.959549 43.055511 120.216164 55.017498 74.776077 55.054352 431.751862 59.049423 222.474884 69.034348 59.096699 71.012566 233.94487 71.049019 247.214401 77.038765 383.153381 79.054482 556.086304 83.049149 417.182007 83.052925 94.024536 89.02227 143.821365 91.05777 109.795639 92.049881 883.58667 97.027397 113.315926 97.065765 76.906662 99.080597 144.944733 101.059959 368.585175 104.049759 148.31311 115.055405 175.611893 117.057327 88.338142 120.04425 671.88855 122.040733 74.010742 127.054619 120.836479 129.066986 39.770992 133.044449 110.803238 182.095383 55.477753 238.102371 145.438782 249.09436 228.395813 250.102661 4204.535645 250.116745 152.959747 252.118011 264.353851 262.104858 131.724365 264.081604 123.029762 274.102356 71.89994 276.081268 118.141655 276.118256 1130.974121 277.12854 67.810349 279.141815 304.271667 280.141937 89.24144 290.128845 74.928642 292.149811 5588.881348 294.079559 50.955231 294.089539 53.61747 294.096832 75.921806 302.134674 172.165146 306.130524 228.582886 318.13266 55.044823 318.164581 459.543091 319.174072 45.672897 320.144073 271.115662 334.195801 49.479939 336.140411 120.301598 336.177673 239.946869 344.133209 61.742184 344.145081 194.351456 361.143616 59.766617 362.156586 1359.24353 362.197174 109.326149 369.132965 107.533775 378.223694 214.385254 379.157562 231.476654 380.166687 3413.722412 380.199219 222.698563 388.139526 155.990982 398.177307 1161.938354 402.192078 66.625916 403.191132 35.09465 404.200928 623.451904 405.195007 52.712666 407.186035 64.469772 412.172882 44.578003 413.203094 46.379139 422.212952 3438.353516 424.158966 280.497009 430.181641 269.247711 440.20224 151.021606 440.223083 14767.547852 440.247253 77.681602 441.620453 32.549278 442.596008 10.418142 449.195129 106.005028 466.203369 2656.610596 559.257263 65.371353 END IONS BEGIN IONS TITLE=CCMSLIB00016270938 PEPMASS=402.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Sch-48461 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3 INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270938 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270938 SCANS=7148 43.017769 85.326927 52.030842 42.848736 53.039089 109.489182 55.017578 68.155334 55.055561 112.74353 65.037209 534.316223 65.047516 57.39782 77.038559 3762.408203 77.049667 57.17178 78.046303 936.432678 81.070236 110.235817 90.032898 266.209717 91.044273 70.887695 91.054245 15186.023438 91.065689 125.095848 92.026093 497.55835 92.04921 89.166031 93.069855 544.489868 94.041214 1331.56665 94.050766 46.823112 103.055275 262.853088 105.032478 72.221756 105.045456 147.15271 105.069778 1801.747803 106.040565 505.794037 106.065376 340.265717 107.048798 1445.423706 108.044739 576.201599 108.057121 573.126648 109.064896 3592.622803 110.059814 96.286728 115.054291 1283.943481 117.058426 176.388336 117.069916 6474.187012 117.080078 151.574112 117.085892 68.307831 118.064308 162.176239 118.080139 91.980553 119.036453 54.054115 119.04631 225.439362 119.086403 320.096283 120.041153 78.181442 120.056297 734.953247 121.037018 78.248604 121.06501 49140.546875 121.077965 452.526703 121.734444 45.19083 122.059937 5608.528809 123.079369 196.344528 125.062088 57.812073 127.056786 194.976593 128.053619 49.115959 128.061462 795.548218 130.064987 1910.039673 130.07756 656.654663 131.051147 112.418633 131.08606 2587.541992 132.044464 335.048096 132.055679 167.515839 133.065262 1192.886475 134.061996 706.62854 135.031326 1338.866821 135.043015 141.447632 135.048828 54.211624 135.055054 129.383301 135.079926 535.792969 136.076202 321.960205 137.059616 3690.635742 141.068573 175.166351 143.085449 800.704651 144.057312 348.84729 145.050583 125.004356 145.064331 363.041962 145.100906 2889.612305 146.032394 123.691544 146.060867 301.272278 147.068054 1647.458984 147.080582 3058.391846 149.025284 72.138069 149.047516 218.122055 149.06163 42.739635 149.099564 113.976814 150.055008 4245.599609 155.073074 390.283875 158.061157 136.35524 158.073563 157.509094 159.065552 59.572334 159.080795 414.135345 160.07576 413.279938 161.060242 53.757233 161.095673 1028.906494 162.056274 196.373718 162.091461 5876.182617 163.065659 54.115498 163.104065 68.700439 167.086746 44.133789 171.0793 152.210312 172.076248 610.895813 173.096191 154.124969 174.102173 62.478813 175.0755 541.295227 175.098312 59.855518 175.110672 418.449249 176.071045 642.93927 177.07988 67.43782 183.068665 101.693756 187.0793 53.603771 188.070557 962.227295 189.086365 86.087662 190.085983 242.988419 196.08847 57.427162 198.092194 233.996292 201.078888 57.724426 202.085678 68.117279 210.091461 88.310234 210.100189 60.419941 212.102448 42.713455 216.102463 1122.593018 226.12291 50.746117 227.095337 77.920654 233.117798 141.925034 233.126892 65.260414 238.135666 328.673431 242.118073 741.151611 254.082581 99.14785 254.154739 178.458374 255.162842 73.248871 261.127045 53.658978 263.131989 55.216942 266.154816 649.617554 269.103027 98.877617 276.138489 670.207153 279.135437 61.841248 280.133057 145.632187 280.139313 41.790134 281.139984 168.556549 282.110291 51.596233 294.148132 2247.239502 384.196594 157.177658 402.204803 209.412842 403.206421 140.118896 END IONS BEGIN IONS TITLE=CCMSLIB00016270939 PEPMASS=691.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Adu-S100 free acid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1 INCHI=InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26) INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270939 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270939 SCANS=7149 82.041183 14.026678 85.009804 58.508724 97.028557 1057.969849 98.984489 43.606438 113.005119 37.375134 135.054626 33.057491 136.061737 7457.308105 136.077347 23.382149 136.983002 26.801035 137.058838 199.5383 179.015808 48.973072 192.973526 189.525238 250.081131 35.83419 250.093658 685.204285 268.105865 99.129616 312.048492 476.901245 322.977386 17.327656 328.026398 1313.663696 330.01709 61.313087 343.999847 16.138775 346.036713 743.116943 346.047791 103.412247 349.031403 11.084747 364.045563 33.307564 372.940643 36.972008 408.001892 33.72543 420.959869 35.032555 423.971375 858.225891 423.99881 34.636032 424.091431 36.931519 440.788971 11.865503 441.979462 115.047905 442.054321 26.88236 460.067902 74.032768 460.075439 57.345806 505.027588 11.145182 507.992584 303.724457 522.022705 184.871262 538.008301 154.74527 556.014038 702.766663 556.027039 34.32238 557.008972 44.694477 557.033508 53.498077 561.144775 38.362202 691.060303 57.189751 END IONS BEGIN IONS TITLE=CCMSLIB00016270940 PEPMASS=454.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LY3214996 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1 INCHI=InChI=1S/C22H27N7O2S/c1-22(2)19-15(20(30)29(22)9-8-28-10-12-31-13-11-28)14-17(32-19)16-4-6-23-21(25-16)26-18-5-7-24-27(18)3/h4-7,14H,8-13H2,1-3H3,(H,23,25,26) INCHIAUX=JNPRPMBJODOFEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270940 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270940 SCANS=7151 45.033756 288.011047 54.033981 121.741501 66.022652 47.60659 70.065079 171.030258 81.045158 406.092468 100.075798 133.144714 105.043777 66.115082 108.054817 96.021156 114.091515 940.163147 123.065239 160.739304 131.049072 81.800606 147.063843 27.141649 149.083817 73.687592 174.07663 35.903503 211.214523 18.419382 214.045685 24.744196 215.063065 25.536554 216.058548 44.285641 218.061096 52.998348 219.064178 20.604801 242.039902 153.252609 271.067291 53.341167 296.067749 25.162918 297.069672 58.910843 299.098755 100.129417 323.10791 2290.067139 323.122223 78.16922 324.091583 1990.784302 325.092133 323.478149 338.097382 24.951143 339.092499 88.346115 339.101257 434.870819 351.099091 47.170296 352.109253 48.466652 366.833099 36.872318 367.133606 27259.021484 367.154541 126.653641 367.495789 14.695298 367.546997 18.960478 367.70166 17.376331 368.158661 113.119537 368.183685 19.952003 368.366241 18.218885 368.398956 19.200546 368.510956 15.470159 368.666016 12.6906 368.735443 14.790822 369.258209 47.288788 370.026031 11.79851 376.050476 16.066484 454.202942 1488.204956 455.192932 152.12532 643.826477 48.400673 END IONS BEGIN IONS TITLE=CCMSLIB00016270941 PEPMASS=338.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=linezolid [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1 INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21) INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270941 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270941 SCANS=7152 39.73288 14.681433 43.018444 372.00351 44.049862 140.264145 45.033844 259.445038 45.85622 22.919987 54.787624 44.424404 56.049629 4098.786133 56.058235 130.272614 60.04427 99.758713 65.038643 15.383272 72.043175 95.630165 77.039009 98.732941 83.030647 68.523567 84.043274 64.782547 86.060509 36.787636 91.054268 78.381935 97.045158 98.714386 98.0597 273.610748 104.049377 98.44178 105.043747 55.208126 106.06498 106.323029 107.029366 92.894569 109.044579 601.747925 111.047714 590.304321 115.053612 217.513077 116.04966 411.735107 116.070541 160.32077 117.055931 414.124176 122.040291 200.743439 124.055672 976.178406 124.062691 76.041336 129.056412 78.531944 130.066406 258.543365 131.060745 241.361115 132.081131 47.763088 133.074951 172.319656 134.041031 165.795837 134.047729 86.533241 135.047394 2097.089111 135.058014 86.268524 136.043884 57.877014 137.062241 1348.62085 138.072144 209.433243 142.065857 361.634644 143.061142 183.223938 144.081329 90.170517 146.045105 82.972404 146.057495 72.404846 148.055466 3299.991455 149.050629 834.489624 150.070602 524.029236 151.05928 39.221439 151.067413 1088.902222 151.124771 18.930429 152.061676 142.623428 152.087524 100.731041 157.073593 208.037842 160.060562 17.523022 161.05011 238.080765 161.062836 93.617447 162.04686 54.610069 162.070663 932.460449 162.077698 53.440964 163.066513 2349.985107 163.078064 179.059494 165.047272 36.708046 165.082779 1694.750977 165.093628 161.366211 165.906647 23.686352 167.098907 191.652573 168.082443 44.300678 169.076141 1027.225342 171.090347 636.148621 172.05542 262.99469 174.058746 874.552551 174.068924 79.507744 175.057022 44.234623 175.078568 34.544895 176.073349 293.576294 177.045471 281.410675 177.082916 1014.914429 179.063171 203.76236 179.097702 630.362305 180.081558 65.805611 181.075745 385.134949 181.089203 702.710999 185.107773 338.409851 187.066422 230.278931 187.124939 32.418911 189.082169 1711.231323 189.100739 94.187683 190.089661 632.051208 190.101456 169.840317 191.097687 2037.069214 191.723572 22.528694 194.085938 33.993313 195.055954 225.263565 195.09314 3208.255859 196.249893 18.458319 197.072922 421.109863 197.103104 22.449797 197.247467 25.574795 203.099014 96.834839 203.116196 50.925411 205.079758 60.066273 207.095825 142.291367 209.108536 1721.685791 215.09845 58.074505 215.109253 96.420433 215.117264 491.766846 216.255814 24.595757 217.112915 229.780304 221.109283 305.739044 222.062988 31.712233 222.103638 536.922241 223.089569 163.317337 223.111038 39.042686 223.125229 179.570816 232.125046 53.927025 233.101746 30.733196 233.108032 92.124382 234.078934 48.757545 234.102203 138.863617 235.11731 86.955986 235.12439 3907.315918 236.122757 281.381042 236.301208 19.615211 236.658005 26.046906 238.098068 166.963974 241.097168 1248.434814 244.143112 66.537025 248.117447 102.070206 250.09877 331.841431 250.132263 187.107742 251.11087 59.058544 252.113373 1136.768799 253.093292 80.719254 253.100906 80.046234 277.134766 26.943914 278.1315 278.445129 279.112762 103.230415 293.116394 71.396072 294.16153 840.532043 296.141083 3745.846436 296.63678 17.737732 338.150818 3045.62915 338.162567 29.0137 339.161285 25.162483 END IONS BEGIN IONS TITLE=CCMSLIB00016270942 PEPMASS=376.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1876467-74-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1 INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25) INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270942 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270942 SCANS=7153 39.023373 70.058197 41.038937 54.874329 42.034348 107.917732 43.018253 82.835876 44.049385 114.359657 45.033878 88.060333 55.0541 46.437222 56.050377 49.982861 58.064842 49.020355 67.054161 46.793594 70.065338 65.824326 82.052177 48.330582 83.060432 132.85936 86.059555 101.667709 95.058861 59.258759 100.075264 213.682129 104.049637 63.151588 116.049026 44.316853 132.066238 58.228504 154.05217 45.856888 154.065704 77.065353 155.06044 164.815506 166.065216 53.292366 167.061569 108.874237 168.068481 131.328583 168.080856 54.416878 169.073959 57.642471 179.058594 90.577049 179.061584 61.085758 179.072769 90.733391 180.067749 44.354374 181.077072 68.98764 182.084824 98.108536 183.091309 46.07095 192.068527 74.834114 193.076004 162.030853 194.07106 101.31781 195.076736 77.102974 195.0896 47.949631 205.065201 51.577713 205.075912 174.350845 206.079971 57.589291 206.084061 323.355316 207.078644 159.700653 208.08252 96.824112 208.087341 150.055939 218.079865 47.687351 219.077118 54.218925 219.090851 128.641418 220.086884 181.819046 221.09549 115.399994 223.0979 96.80806 224.097595 51.875301 232.073044 77.41188 234.0923 47.81004 235.098648 87.098526 236.099548 88.844536 237.114288 63.670284 246.090561 105.967079 246.102341 59.321735 247.096863 193.033829 247.105637 45.596111 248.104752 115.346397 249.100372 76.25486 249.113022 474.65213 250.109085 132.540649 262.109863 195.580627 262.119354 59.059586 263.117126 154.974579 263.123962 51.818047 263.130707 123.002098 264.110718 136.984802 264.121094 251.894562 265.118317 67.008652 274.109863 173.66832 275.110474 110.938087 276.111725 90.672241 276.126099 92.392746 277.119873 1771.897461 277.13501 54.369125 288.124084 159.113113 289.121979 104.217865 290.127502 54.004356 290.140045 876.656006 290.146271 47.895321 291.114502 76.375687 291.123199 434.639709 291.134827 500.42218 292.154419 55.403732 302.144135 50.230064 303.138092 48.644016 304.13089 235.971451 304.143677 65.03685 305.152435 195.513031 316.127838 69.76152 318.146332 3483.026123 319.143036 90.65921 320.135284 50.136097 331.153748 101.521011 332.15979 233.151489 332.163086 156.903107 333.141571 44.319214 333.168793 50.466858 334.140228 502.259155 346.174957 45.48357 347.173553 43.814709 348.181213 284.891083 349.174683 75.129417 374.176422 49.912167 376.162323 99.930527 376.188324 46791.039062 376.211517 491.483246 END IONS BEGIN IONS TITLE=CCMSLIB00016270943 PEPMASS=362.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)CCCC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C17H23N5O4/c1-3-4-5-13(24)26-12-6-11(9(2)10(12)7-23)22-8-19-14-15(22)20-17(18)21-16(14)25/h8,10-12,23H,2-7H2,1H3,(H3,18,20,21,25) INCHIAUX=CGELUNGHRPNNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270943 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270943 SCANS=7154 37.008335 51.807941 38.016247 82.254807 39.023399 263.854187 41.038849 596.875916 43.029461 112.771332 48.32494 51.01992 53.038574 1361.919922 55.030079 88.750191 55.531418 32.020756 57.069923 1143.700684 65.034492 65.990959 65.038528 480.202911 67.053719 313.012909 75.043709 193.525284 77.038452 1797.307129 77.046043 142.310547 78.973541 26.778013 79.029594 11.049781 79.053986 10699.341797 79.064743 102.377228 79.129837 20.889868 81.028915 40.457409 81.061241 57.646187 81.069878 27640.998047 81.081116 160.344345 81.122757 12.255611 81.572472 17.428177 82.001358 29.280281 82.040337 94.575615 82.108757 11.699692 82.76844 16.624525 85.065163 58.908394 91.054283 2003.753296 94.041069 89.335564 95.042763 31.346346 95.048447 42.736858 103.075668 796.124329 107.035286 145.225494 107.052254 47.278767 109.050751 526.158508 109.064529 478.346283 110.034813 3543.295898 110.042259 135.715103 110.045128 25.108488 111.031616 91.337486 122.03257 33.01503 134.045258 247.271194 135.018127 29.726358 135.029938 9064.327148 135.039673 119.534729 136.026581 94.951904 152.045105 56.091301 152.056625 23017.664062 152.066589 138.420761 152.074661 101.980019 152.415298 21.380774 152.828079 14.680281 153.027664 20.368666 153.040726 529.833191 153.05217 130.17215 153.073334 34.207893 153.271591 25.700708 160.024582 10.110826 211.124252 25.379673 211.133652 32.883965 230.10463 66.448715 362.175018 30.442739 END IONS BEGIN IONS TITLE=CCMSLIB00016270944 PEPMASS=384.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)CCCC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C17H23N5O4/c1-3-4-5-13(24)26-12-6-11(9(2)10(12)7-23)22-8-19-14-15(22)20-17(18)21-16(14)25/h8,10-12,23H,2-7H2,1H3,(H3,18,20,21,25) INCHIAUX=CGELUNGHRPNNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270944 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270944 SCANS=7155 79.054482 19.623867 81.070267 233.931793 152.054855 26.810648 174.037689 155.277267 252.085159 40.17305 282.096558 154.219299 384.165131 122.134216 END IONS BEGIN IONS TITLE=CCMSLIB00016270945 PEPMASS=502.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ADEFOVIR DIPIVOXIL [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23) INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270945 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270945 SCANS=7156 37.407307 58.203777 41.038506 384.369537 57.070015 10540.018555 63.211155 29.588425 94.989799 54.018661 109.005463 84.610756 135.066315 97.296989 136.061127 309.048126 162.077698 1184.246704 192.08754 1687.793457 208.083878 33.785603 225.829086 15.095747 226.048416 548.814697 226.063492 46.576775 238.050018 48.357525 239.053741 52.336956 255.870789 34.340691 256.059357 16537.080078 256.079346 173.453354 256.743286 23.215048 256.918762 27.345718 257.33252 25.539894 258.060425 35.353348 274.070038 1953.622681 286.069427 275.364594 340.117371 943.110962 358.127502 5396.034668 358.247467 13.018788 359.849152 23.268728 370.127625 219.06459 442.185944 1558.867798 442.196442 22.804741 472.200165 86.010071 END IONS BEGIN IONS TITLE=CCMSLIB00016270946 PEPMASS=376.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Maribavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19) INCHIAUX=KJFBVJALEQWJBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270946 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270946 SCANS=7157 39.023499 215.258972 41.038246 525.46936 43.018066 1460.062012 43.054573 108.387589 45.034073 1519.747192 55.018055 4121.568848 57.033485 6039.898926 57.038822 112.779678 59.049503 1258.092529 61.028347 1309.230103 69.033478 3843.607666 71.012817 3515.248047 73.028603 2406.693848 75.043427 197.061142 85.028366 3692.298096 87.043449 682.874023 97.028244 1301.985718 103.039162 429.915436 115.04023 430.681213 133.049637 660.258057 139.006454 298.563843 167.024384 6123.535156 167.040161 26.299458 169.020065 587.695862 201.993576 17354.664062 203.989868 3706.828369 204.007721 123.194252 244.040771 58996.082031 244.059128 843.641907 244.203674 23.691545 244.398453 62.506287 245.191208 23.832737 246.037155 12509.248047 END IONS BEGIN IONS TITLE=CCMSLIB00016270947 PEPMASS=368.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Fradafiban [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N=C(N)c1ccc(-c2ccc(OCC3CC(CC(=O)O)C(=O)N3)cc2)cc1 INCHI=InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25) INCHIAUX=IKZACQMAVUIGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270947 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270947 SCANS=7158 43.0289 90.784286 56.050068 97.645142 65.038925 138.725204 67.054688 962.041809 68.049133 46.30571 81.033981 66.662262 82.065742 269.992767 87.063736 22.220991 92.050163 59.060436 96.047409 65.095093 110.060829 522.309204 114.054581 65.154358 120.044136 69.108688 128.069763 48.052654 138.05629 75.119316 141.069031 105.871368 143.076782 47.199776 153.070007 77.285065 166.064301 220.350174 167.069901 86.31945 167.073425 578.005432 169.065964 117.984543 177.057022 66.357216 180.081177 90.140732 181.06601 49.471558 183.080078 38.97892 184.099091 1082.373291 190.067596 34.534531 194.060074 574.238525 196.07579 1323.374878 197.070847 32.571659 207.06752 32.926098 208.076859 388.974457 211.087311 448.504272 212.094971 948.219543 213.102188 1105.069092 220.074524 122.583511 220.080231 35.305386 225.084564 40.60622 225.100922 286.421539 234.091324 40.689938 237.098648 67.999443 237.105103 112.584572 254.127182 56.690334 262.127747 31.79747 264.131226 27.518429 279.144012 138.44278 305.124603 88.610672 305.13092 158.818069 322.155487 230.813965 333.125031 744.249451 350.150543 2689.580078 350.162964 40.171242 351.134216 68.526901 368.160583 11400.987305 369.540588 12.824465 370.065796 21.204599 370.163879 61.980183 370.181763 22.082758 370.713074 12.864323 END IONS BEGIN IONS TITLE=CCMSLIB00016270948 PEPMASS=436.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Exatecan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3 INCHIAUX=ZVYVPGLRVWUPMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270948 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270948 SCANS=7159 318.11615 45.513531 375.149536 180.334518 390.101685 168.952179 419.142792 1462.213867 436.16568 54.68264 END IONS BEGIN IONS TITLE=CCMSLIB00016270949 PEPMASS=380.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL3689215 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1 INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28) INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270949 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270949 SCANS=7160 74.000443 53.753468 77.036987 17.918779 79.0541 46.141769 90.033844 2419.524414 109.045013 1016.300964 115.054398 123.860283 117.044312 203.355637 118.029228 455.048798 120.045532 115.433693 133.044083 170.557938 134.055145 49.009975 135.05928 713.33374 142.833359 38.633209 144.045761 53.516338 145.039368 1723.967407 145.05162 43.297241 145.999832 53.291706 146.023392 32412.849609 146.060486 15.740116 146.656937 16.586691 146.751343 22.044571 146.766647 11.793538 146.831909 15.216557 146.894272 10.388033 147.060699 53.961151 147.133026 10.168677 147.288361 17.104082 149.070755 101.277855 149.076721 47.849014 171.054321 285.985199 175.093079 57.414131 189.065704 35209.152344 189.083725 251.341949 189.318344 32.919369 189.969742 39.082035 190.059692 38.01067 190.149887 27.22261 190.240097 15.087486 190.286743 14.071392 190.317459 13.710181 190.347412 29.52593 190.411453 15.928744 190.468918 11.930198 192.118713 650.870422 218.133331 223.081848 258.125824 147.18248 380.1763 2057.589844 381.197327 46.559574 END IONS BEGIN IONS TITLE=CCMSLIB00016270950 PEPMASS=303.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=trichostatin A [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C=CC(=O)NO)=CC(C)C(=O)c1ccc(N(C)C)cc1 INCHI=InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20) INCHIAUX=RTKIYFITIVXBLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270950 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270950 SCANS=7161 68.056465 14.265697 77.037788 112.148781 79.053291 130.412643 91.053696 111.732033 93.061043 59.974068 103.053215 30.546825 105.05658 211.005432 105.066467 50.831909 118.066833 24.333406 120.076157 12.106487 120.081146 289.212341 122.096146 50.134323 134.097305 30.682581 148.075745 1183.796631 148.11113 71.794479 171.105087 15.745374 187.098663 32.613762 END IONS BEGIN IONS TITLE=CCMSLIB00016270951 PEPMASS=532.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=terconazole [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1 INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3 INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270951 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270951 SCANS=7162 56.050056 176.130707 58.064564 86.163528 71.071159 121.225166 72.081558 62.469372 79.053444 59.655949 82.039566 297.466736 83.060318 147.581284 84.080467 166.322617 86.096573 668.423218 98.09816 185.162796 100.112907 69.672241 105.067413 50.673191 106.065903 89.958923 111.091736 216.671112 119.049805 59.171429 120.08107 354.135223 125.106277 168.432114 126.114685 272.002991 134.066208 27.052292 144.0802 193.78009 146.061172 29.730932 148.075119 248.133301 158.974625 175.822632 164.071091 94.57386 174.090012 130.617905 177.103195 300.811646 178.085114 79.60994 189.137405 24.576077 192.104324 367.721222 200.106628 71.199615 204.15947 30.261059 205.133148 147.880768 217.135406 152.339462 218.116364 49.091602 219.149796 1814.773438 220.147064 57.206997 231.186081 31.921373 233.165314 127.695267 234.136307 389.595398 235.144135 667.670959 246.170471 55.058613 247.180725 168.655975 256.003784 592.430603 277.191925 1091.681152 447.100494 35.26413 460.106689 35.657032 488.122009 71.246445 490.143097 255.750107 492.148529 70.848938 532.187439 2865.219971 534.183777 874.259338 END IONS BEGIN IONS TITLE=CCMSLIB00016270952 PEPMASS=283.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CNc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C11H14N4O5/c1-13-7-2-3-15(10(19)14-7)11(5-12)9(18)8(17)6(4-16)20-11/h2-3,6,8-9,16-18H,4H2,1H3,(H,13,14,19) INCHIAUX=VHFGGHDABAZQFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270952 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270952 SCANS=7163 56.049404 610.100464 66.034256 161.585403 83.060005 1041.655884 95.023689 426.220459 96.007141 162.92569 108.055771 2359.727539 109.039352 1249.733398 126.065979 9602.832031 126.742157 31.340294 END IONS BEGIN IONS TITLE=CCMSLIB00016270953 PEPMASS=429.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=irbesartan [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1 INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30) INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270953 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270953 SCANS=7164 67.053116 158.226151 77.038368 557.287598 79.054535 406.067017 80.049171 598.818298 84.080437 3066.310547 84.85585 12.35169 95.050552 76.018471 112.076096 53.324684 112.085144 21.808834 129.045212 46.64732 140.04924 131.47319 151.052582 132.766403 153.069626 169.436218 165.070435 284.702759 166.063965 65.248398 167.152924 222.367737 178.065567 309.119202 180.080948 1822.878784 180.098099 32.34811 190.065613 332.302368 191.076355 28.082499 192.068893 412.35675 192.080719 1052.358521 195.149261 2688.677002 196.145477 30.732922 198.866608 28.280241 205.075714 573.460327 206.083939 1217.809204 207.06279 17.20693 207.091476 16306.291016 207.103531 94.63353 207.297256 34.96434 208.045563 22.962683 208.110489 80.927353 208.824646 16.576408 235.098892 169.905518 386.221924 873.536377 402.237213 17.852144 429.236877 84.388885 END IONS BEGIN IONS TITLE=CCMSLIB00016270954 PEPMASS=528.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lumefantrine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1 INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3 INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270954 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270954 SCANS=7165 99.047829 58.491402 130.160019 127.82592 348.033997 148.364471 383.015198 374.471741 412.022125 64.801453 454.087311 459.243073 510.151306 1665.218018 661.383789 10.515866 782.43988 10.515866 END IONS BEGIN IONS TITLE=CCMSLIB00016270955 PEPMASS=444.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=5'-O-(L-prolylsulfamoyl)adenosine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O)c2ncn1 INCHI=InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19) INCHIAUX=LKVJEMXWEODCAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270955 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270955 SCANS=7166 41.0387 36.003971 55.018242 110.988762 69.033546 281.49649 70.065323 1140.782471 97.028221 1608.367065 97.037468 70.232841 115.086586 143.497314 119.035622 94.436958 135.056091 31.786308 136.061722 6972.094727 136.070801 216.35788 136.076508 62.607311 148.063614 35.848175 166.085907 94.278992 178.072495 60.079098 250.093903 1426.075684 250.113327 60.093464 268.105347 273.86554 347.07785 186.021484 END IONS BEGIN IONS TITLE=CCMSLIB00016270956 PEPMASS=301.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oprea1_497551 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=[N+]([O-])c1cccc(NC2OC(C(O)CO)C(O)C2O)c1 INCHI=InChI=1S/C12H16N2O7/c15-5-8(16)11-9(17)10(18)12(21-11)13-6-2-1-3-7(4-6)14(19)20/h1-4,8-13,15-18H,5H2 INCHIAUX=MECQYKQSBXLWMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270956 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270956 SCANS=7167 43.018417 249.038986 45.033897 570.467957 55.018196 79.289825 57.034485 210.201462 57.681744 25.897507 59.011768 20.528282 59.036907 78.37336 61.029644 134.061234 69.033371 175.488358 71.05043 36.105015 73.029137 124.674255 76.031883 157.053528 77.037888 204.756836 77.043175 43.693501 79.041611 40.662502 79.054382 427.367584 79.06665 14.066879 80.04911 102.723511 81.032677 86.624832 83.03698 59.384434 85.028397 441.670288 89.03846 87.060974 92.049583 192.989532 93.057541 1837.421509 93.06469 78.858208 97.027527 64.920601 103.040588 142.792984 104.049576 275.32901 105.057335 1197.426147 116.049248 378.265869 119.072609 93.349136 129.057129 36.157295 130.065536 225.21373 133.051605 185.124222 134.059616 634.000488 135.069092 152.834763 139.049973 956.993774 143.069351 49.314808 143.074982 36.877964 146.049347 108.71347 146.05751 19.956718 149.034744 155.42514 151.051224 910.831238 154.06424 82.86071 158.061295 50.962643 159.064819 172.97348 163.049057 212.416489 164.058319 271.359344 173.081879 94.070427 175.049957 116.33345 177.065933 144.024139 181.062897 384.910858 188.058914 77.546951 193.056915 55.680195 202.075104 59.669857 205.058533 147.61525 217.060333 135.793777 219.076385 84.426567 229.060699 40.195488 247.06926 56.248951 END IONS BEGIN IONS TITLE=CCMSLIB00016270957 PEPMASS=386.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL25478729 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(ONc1nc(=O)n(C2OC(CO)C(O)C2O)cc1)c1ccccc1 INCHI=InChI=1S/C16H17N3O7/c20-8-10-12(21)13(22)14(25-10)19-7-6-11(17-16(19)24)18-26-15(23)9-4-2-1-3-5-9/h1-7,10,12-14,20-22H,8H2,(H,17,18,24) INCHIAUX=NBDVICWKAGMIQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270957 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270957 SCANS=7169 91.029266 49.363773 133.025024 383.768127 254.040741 24.300259 254.053253 794.750122 END IONS BEGIN IONS TITLE=CCMSLIB00016270958 PEPMASS=470.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dacomitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NC(=O)C=CCN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1 INCHI=InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29) INCHIAUX=LVXJQMNHJWSHET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270958 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270958 SCANS=7170 56.050144 89.385468 68.049324 248.528641 69.033211 442.521118 69.070351 105.280128 80.049461 245.314362 81.070564 90.129845 82.064796 30.55064 84.080666 1369.508423 86.097198 135.748062 96.044708 701.935364 96.080612 458.774353 98.096161 207.735214 110.09977 66.185677 122.096817 248.735611 124.11219 2692.137451 124.120224 217.582275 128.107376 906.976929 134.096878 331.028595 146.017685 77.873291 152.107178 1884.427246 212.080917 61.295452 215.0802 311.766724 217.099701 79.441223 240.076904 148.054565 289.066833 20.955681 304.052673 153.327698 304.0625 82.369606 318.067535 180.707718 319.057495 53.224491 319.076202 2271.719727 321.074005 214.205444 329.056458 62.912388 341.0578 154.398315 343.078552 41.838219 345.054077 307.562531 345.064117 120.326813 347.051697 80.791397 355.040283 86.257317 355.077332 212.110046 357.074585 31.322546 357.091125 512.436035 359.086212 269.280182 369.052002 57.341511 370.063019 113.371323 373.087646 258.38739 375.082458 19.515141 385.086578 2894.296875 385.120941 75.794708 387.081116 109.091675 387.101471 1666.234619 389.099396 402.13147 470.174805 2033.630493 END IONS BEGIN IONS TITLE=CCMSLIB00016270959 PEPMASS=422.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aldose reductase-IN-1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12 INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27) INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270959 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270959 SCANS=7171 42.034714 46.178654 44.979851 1718.016724 44.987373 106.379929 52.018421 298.785187 76.018112 104.15979 78.03363 62.44923 79.029053 2006.89917 80.454796 10.461123 81.045296 80.320358 90.032669 58.766239 93.045189 58.58604 94.04158 59.077244 103.028915 1380.154175 104.023544 79.169678 105.044853 435.403839 106.040405 62.597649 117.044304 229.409149 120.055412 491.87619 131.024124 421.826599 132.016693 39.637402 133.040207 126.160774 143.048691 43.766041 145.050293 391.378662 146.006378 122.63237 147.014557 164.01622 147.042633 132.462692 148.050446 4024.254395 148.059128 68.626289 150.02861 61.930466 152.03035 421.543427 161.015503 87.864731 161.045242 40.986935 162.053711 473.539337 171.039062 73.471863 172.03537 76.895714 172.042252 40.873238 173.045349 344.155609 175.061203 146.07045 184.034775 42.462307 188.997787 241.045349 189.039734 256.713806 196.002747 1538.184448 196.032593 15.847239 203.000015 26.952749 204.008972 1034.81665 215.946136 21.597197 216.008743 25007.21875 216.02269 283.768799 216.033356 75.532784 216.89978 17.655043 217.148895 12.216364 217.415878 17.443008 217.485992 13.282529 217.94072 19.067024 218.003311 398.18512 219.051163 96.808243 229.003906 1475.296265 229.01033 30.103361 230.9944 34.476757 231.020081 2374.626465 243.019653 28.18474 267.060242 121.46489 279.041687 54.630962 287.067017 171.973083 293.036194 50.613419 300.040405 151.050781 318.030792 41.95396 319.032013 101.282585 320.031708 62.946136 320.046356 5456.766113 321.023407 32.511902 321.039154 226.603699 328.033905 265.138 348.02655 59.759525 348.041168 10239.977539 348.058533 108.104408 348.067139 81.508682 349.08313 18.268749 350.053009 83.452736 356.032837 63.618481 356.045227 72.565559 358.057251 71.885368 360.052399 24.344063 361.038116 148.591019 375.587769 17.853271 376.01767 52.068325 376.047272 13496.34375 376.069427 36.287838 376.075989 69.583595 378.043457 414.010925 379.055023 14.789751 379.068573 37.974316 404.041107 342.50946 422.053864 1479.971802 424.045563 18.488398 END IONS BEGIN IONS TITLE=CCMSLIB00016270960 PEPMASS=589.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4083126 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30) INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270960 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270960 SCANS=7172 39.025238 94.067856 41.038555 91.767555 43.054516 666.705017 44.050022 3680.865723 44.056221 81.889412 45.034668 112.565361 51.023384 24.135565 55.016956 103.531487 55.053066 52.62883 67.018089 725.406494 70.064362 118.326729 71.085716 1080.796875 72.045464 31.406847 73.028885 119.622856 77.040245 86.241249 78.04248 50.87656 79.99057 65.246368 80.051239 45.258579 90.055168 542.032043 90.068962 10.967144 95.049034 416.782104 98.001862 95.699043 98.060043 392.958344 99.046173 47.119034 103.054451 371.453491 104.048645 41.913376 106.005119 175.068359 120.081512 254.64743 121.064919 940.300415 121.078598 25.784832 124.015579 211.744476 130.040787 63.992424 131.048584 394.502075 135.066727 870.606384 144.054626 45.972286 146.07193 96.812241 147.056442 64.973701 147.066681 2866.145752 147.077805 13.768817 152.009201 39.482178 156.024139 65.380615 158.033554 91.678596 159.059921 43.901974 159.066147 153.696823 160.050842 66.393898 160.132828 127.099655 161.045166 241.567154 165.010925 416.899231 172.061081 297.114227 172.073853 49.52039 173.082504 354.032867 174.03009 49.975163 175.013535 38.123554 175.061142 1673.075806 178.025345 252.917038 182.036987 301.683563 183.020523 558.497498 187.061188 13.007758 196.037613 173.835266 199.016098 213.903107 200.033569 60.601948 200.047134 24635.908203 200.056015 44.409988 200.061035 36.902115 200.067062 130.649994 200.97731 13.875593 201.032745 55.60865 201.075623 145.613739 201.086838 62.691605 202.072205 6823.998047 202.087372 65.280327 202.093765 38.274815 202.354019 16.210943 202.759583 14.321912 211.014862 162.177795 212.055771 25.768892 214.071411 51.075848 224.031143 52.686451 224.050003 60.073734 228.038086 73.169357 228.04361 119.565437 228.08136 42.071301 228.089584 59.946358 229.025909 1454.716553 229.044724 55.148216 229.060089 70.602394 229.071747 8001.165039 229.08255 70.243767 230.070999 30.137392 230.175827 16.315931 236.042755 46.152279 238.072952 63.772102 242.057602 57.532867 246.052475 5597.328613 246.068298 86.000008 247.073654 28.02384 247.202484 27.070076 254.049622 57.601635 254.057678 1398.953003 256.082306 193.497879 256.086121 51.46933 270.052948 47.645935 272.054932 15.151688 272.058563 48.953545 272.068024 11630.969727 272.083466 79.996994 274.081696 39.347389 274.092834 2164.602295 274.100037 48.898102 274.106506 72.738159 275.090363 14.730172 282.048767 48.866718 288.06366 41.086639 300.062378 1553.006104 301.069153 33.405373 316.131378 204.402191 318.0625 52.550602 318.073578 5169.919922 318.089081 28.1528 318.192352 36.671413 370.141693 116.425369 388.153015 342.623016 430.095551 38.113861 571.206055 24.515661 END IONS BEGIN IONS TITLE=CCMSLIB00016270961 PEPMASS=401.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bonactin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1 INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24) INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270961 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270961 SCANS=7173 39.023449 139.363876 41.039089 387.402527 42.16288 43.473804 43.018051 1380.197876 43.022217 132.675308 43.054348 231.095901 53.038387 52.042915 55.018482 540.215393 55.054447 3937.797852 55.063351 75.037483 55.533451 17.130259 57.033447 1270.054199 57.070175 236.603821 59.04921 330.810059 65.039421 129.964188 67.054543 2722.031494 67.06041 87.363052 69.033798 3842.665527 69.043999 113.995766 69.069992 3944.873047 71.049194 1794.72522 71.060104 80.529587 75.043419 213.128769 77.0383 181.954224 79.054169 3420.490723 81.070068 7561.587402 81.081116 14.675321 83.049126 2057.23291 83.08593 2008.3573 85.028732 196.620499 85.065353 937.555115 87.043999 245.833313 91.054283 1307.916748 93.06974 6547.69873 95.050407 59.443821 95.085373 461.782318 97.065041 2515.581055 97.10112 3663.519531 97.994377 12.276051 99.044708 144.527649 105.069817 443.373413 107.085785 5828.914551 107.095169 45.082443 109.065742 123.933495 109.101082 101.277443 111.080383 3876.617676 113.059662 68.930908 115.078453 69.238228 121.101715 1096.715454 123.080254 128.054428 125.059349 4754.381836 125.073837 68.567375 125.096153 10750.083984 125.108391 122.233551 125.891518 13.728073 126.715698 15.858743 133.065735 65.256287 135.116425 1084.630615 137.095276 346.438934 139.072617 59.036655 139.111938 587.050598 143.070541 2139.942871 143.106598 80.033669 145.102661 225.58017 149.096542 243.955551 152.114655 37.908924 153.12648 324.857727 163.112595 615.384644 167.106781 999.401672 181.122971 3544.012451 181.135635 31.773621 185.116791 275.860565 199.133194 633.95282 217.141281 97.359558 END IONS BEGIN IONS TITLE=CCMSLIB00016270962 PEPMASS=603.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tipranavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1 INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3 INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270962 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270962 SCANS=7174 43.055012 102.864319 55.054077 130.433029 67.054939 141.272003 71.049698 186.928436 81.069778 555.50531 83.050224 280.158813 91.054359 4720.754395 91.063606 308.365112 93.057732 1836.38562 93.071175 186.293442 94.065224 2794.83252 95.050713 197.915039 95.086365 182.29718 103.054428 165.168259 105.033127 218.303482 105.069305 840.719971 106.065002 2149.141113 109.028595 519.617432 109.064537 121.187836 111.043304 217.10408 116.060181 134.365234 117.06987 3606.876709 118.065033 190.434235 120.04483 889.346497 120.08075 3632.389893 121.088753 4082.234375 122.097466 126.169861 123.044304 286.272522 123.08033 188.883759 129.071259 497.677551 130.065262 322.045685 131.085648 373.590271 132.081436 1181.410278 133.068466 102.090752 133.088608 6398.722168 136.108246 190.925247 138.06752 171.216553 141.069885 365.579407 143.085693 174.223618 144.080276 372.489288 145.064346 242.14357 145.100891 610.12439 146.059952 1029.596802 146.071457 202.822449 146.094101 294.483185 148.076233 155.263901 149.059891 315.067993 151.074829 968.12146 154.07486 109.518562 155.086975 559.266357 157.064819 144.712463 157.088409 124.302544 157.102402 344.261078 158.058502 301.787445 158.09581 236.089096 159.117798 622.514648 160.075195 473.325378 162.089661 140.2612 163.075455 161.417557 165.090759 444.226837 167.083786 77.736923 171.082047 72.185738 171.115738 154.032913 172.039734 4268.295898 172.114868 166.293503 173.083237 519.777527 174.055634 1329.236572 174.090469 1715.538086 177.090805 163.848923 178.09906 857.322144 182.096512 103.127739 183.116867 313.486359 185.079742 119.156799 186.05365 113.00843 187.099487 211.402283 188.069366 498.734772 190.049454 710.65033 191.106415 138.540268 193.123306 174.571838 194.097946 583.962524 194.110474 102.126526 197.098007 168.209229 199.071228 215.858505 200.06485 125.664635 200.082642 739.158081 201.07843 8546.69043 201.094833 167.626282 201.127411 1046.829712 202.076996 193.567505 203.091705 191.263107 204.104401 131.372421 211.07756 227.25737 211.110931 124.861191 214.086914 215.232391 216.102951 291.690247 216.138931 111.958145 223.13562 298.935913 224.107101 209.52562 226.120041 116.594765 229.105042 178.025696 239.078873 683.498535 239.106079 124.023735 240.11441 663.22052 241.108383 111.505089 242.116608 862.303223 242.131546 113.96553 243.138046 323.072266 243.162598 100.688301 244.133331 2456.995117 253.124557 120.678284 253.146347 91.723785 258.146515 358.918182 266.153595 770.532654 269.153015 240.728317 270.148468 4323.306152 279.11026 1371.841431 283.167633 1186.189087 283.175476 127.007225 288.160736 188.45166 303.041443 225.794617 304.13382 221.386627 305.1427 105.207024 314.153992 266.567688 318.183624 125.404602 328.170227 1662.966309 329.023926 209.680679 332.164429 3849.767822 333.172241 13282.02832 333.194336 106.019791 342.185974 223.029709 343.072998 954.528564 346.179749 7068.994141 347.100281 1743.669189 347.115448 98.210648 347.196564 207.180923 347.221832 93.792053 348.232544 150.872482 357.208344 2956.182861 358.196442 98.549011 360.197601 718.391357 374.209717 147.930237 375.21936 7881.924805 411.061707 8686.180664 413.055328 482.625641 417.179016 112.695503 481.140228 509.018524 501.234161 195.011169 521.24176 1305.583374 543.18811 107.597404 585.20343 2635.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016270963 PEPMASS=518.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pyronaridine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1 INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270963 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270963 SCANS=7175 70.065178 78.735092 265.002899 10.109991 313.124298 19.222685 326.094299 20.887939 341.10498 57.564163 341.11322 84.589066 341.122131 158.287323 345.064301 13.668298 361.06604 56.519283 376.085602 1284.011719 376.100159 26.592884 378.077759 101.973541 378.082794 165.217255 378.100433 112.94574 378.104126 114.686249 379.103241 164.667435 447.158112 394.037659 447.174957 76.878113 916.25769 11.297709 END IONS BEGIN IONS TITLE=CCMSLIB00016270964 PEPMASS=503.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=LXH254 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2cc(N3CCOCC3)nc(OCCO)c2)cc(NC(=O)c2cc(C(F)(F)F)ncc2)cc1 INCHI=InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34) INCHIAUX=UEPXBTCUIIGYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270964 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270964 SCANS=7177 44.049747 2503.102539 45.033745 370.576874 69.045029 214.081207 70.029144 195.554077 70.064697 2018.574585 83.061348 244.783691 86.060066 835.968323 88.075737 3079.212158 94.030197 87.392014 110.058014 59.176044 111.055229 506.012634 127.053757 195.472534 131.051239 89.864891 137.071243 81.0 138.056107 109.743095 146.021286 2775.936035 154.066238 332.03891 155.060059 85.932449 155.08165 383.350739 160.041 88.324463 164.031448 91.175369 166.065704 213.918121 171.067856 70.85125 174.015732 6334.123535 196.098892 105.256233 200.073029 171.999329 200.086807 74.09417 208.087906 341.209351 223.112228 104.405327 267.141296 141.715805 286.095184 88.162064 330.066528 80.527122 372.097717 503.465179 372.11438 126.14875 375.124725 536.640991 387.141296 256.771057 397.12851 116.648582 398.114868 133.188675 398.131683 70.12146 399.116333 96.351074 399.135986 144.486191 401.124359 133.094162 413.121277 371.394104 413.157562 70.067894 415.137939 11657.638672 415.201233 16.067554 416.15976 143.74411 416.435272 35.499832 419.148956 368.378021 423.141083 194.13443 428.145752 319.868378 441.153198 3377.834473 441.182495 111.83828 457.151794 552.213623 459.132202 105.472878 459.164032 62565.457031 459.191071 680.860474 459.305939 15.905493 459.799683 52.499718 460.05188 53.864891 460.521332 94.054634 460.70285 44.756737 485.178314 1490.982666 503.16983 379.729095 503.189484 25123.722656 503.218109 189.78685 END IONS BEGIN IONS TITLE=CCMSLIB00016270965 PEPMASS=344.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL14108535 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O INCHI=InChI=1S/C13H21N5O6/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21) INCHIAUX=DYSWVQRYYRJTMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270965 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270965 SCANS=7178 39.023079 501.981384 41.038857 398.852173 55.018055 588.366943 55.054325 1385.472656 57.033142 308.610565 69.033417 1799.270874 72.080635 6545.361328 72.090309 81.72644 73.028427 178.599762 96.019279 1497.502686 97.028481 15081.716797 97.035965 284.150543 97.043373 58.141479 113.046707 1512.893188 115.038551 440.18869 161.043976 124.70546 168.098755 71.182663 204.123215 404.086304 232.118439 213.472946 END IONS BEGIN IONS TITLE=CCMSLIB00016270966 PEPMASS=355.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Valganciclovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22) INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270966 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270966 SCANS=7179 56.048599 234.131561 84.08136 1039.457397 103.038086 136.561935 135.030533 9774.0 152.056931 24508.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016270967 PEPMASS=324.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="2-[6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol [CCS=181.987]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1 INCHI=InChI=1S/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3 INCHIAUX=AVNJCDRLZOVEDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270967 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270967 SCANS=7180 43.018288 174.433945 43.029175 49.842602 44.049622 200.071609 45.033573 285.885559 55.019497 316.487793 57.033623 483.644592 68.049934 196.69371 69.033348 247.736145 71.012428 218.874435 71.060532 812.505798 73.0289 248.238266 82.039185 153.976288 85.029205 333.028351 94.039871 1407.683594 94.048042 66.377731 95.060867 384.791229 97.027565 158.48349 109.050621 633.688232 119.035011 1894.18457 120.051346 54.170502 120.057213 85.823532 121.050316 235.876831 122.071472 908.875488 134.04541 212.651474 135.053391 1677.250977 136.061768 15505.864258 136.073044 159.81015 136.973007 22.17325 137.044449 128.629471 146.057404 31.649214 147.067032 806.054626 148.062408 1197.797119 162.075668 551.81073 164.093079 19804.039062 164.297913 16.038702 165.090286 288.925873 190.10997 288.815613 192.124649 61150.964844 192.141983 726.797791 192.52742 74.309479 192.536133 87.82988 192.9897 20.616957 193.257278 27.42161 193.673584 17.010792 193.747955 32.621582 194.031464 38.080807 195.039948 25.687107 324.166443 123.928337 END IONS BEGIN IONS TITLE=CCMSLIB00016270968 PEPMASS=419.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NRC-2694 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1 INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27) INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270968 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270968 SCANS=7181 56.048241 249.455017 70.064835 280.001312 72.08078 207.232834 98.095146 62.497578 100.075523 6600.219727 100.082581 150.982437 100.090851 81.012573 100.658806 13.974414 100.729851 20.16292 101.039047 11.881787 128.075607 28.988132 128.106979 10682.070312 129.231689 24.566107 130.783859 12.092898 292.108582 128.764145 419.209045 23.885693 END IONS BEGIN IONS TITLE=CCMSLIB00016270969 PEPMASS=364.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL25478729 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(ONc1nc(=O)n(C2OC(CO)C(O)C2O)cc1)c1ccccc1 INCHI=InChI=1S/C16H17N3O7/c20-8-10-12(21)13(22)14(25-10)19-7-6-11(17-16(19)24)18-26-15(23)9-4-2-1-3-5-9/h1-7,10,12-14,20-22H,8H2,(H,17,18,24) INCHIAUX=NBDVICWKAGMIQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270969 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270969 SCANS=7182 43.018311 79.931839 50.015842 30.066305 55.017952 124.331337 57.033627 326.839142 66.022346 78.873001 69.034058 84.447144 71.012932 75.71302 77.038475 9495.72168 77.046738 67.158966 77.575073 21.751272 78.505981 19.078581 79.054665 119.831818 82.040337 83.778358 83.047707 125.934738 95.047859 300.922577 105.026741 26.033617 105.033684 41915.746094 105.044899 831.955322 105.46814 27.636118 105.620453 11.323647 105.666016 14.008665 105.797577 26.749367 106.019516 43.703247 106.137665 23.473801 106.171951 22.083471 107.487717 24.912285 110.033607 33.462692 111.041656 176.140869 125.094589 13.080338 214.061798 96.478371 232.071625 2472.695557 232.086075 28.764791 232.093613 50.469872 233.193039 26.996737 986.844238 34.614517 END IONS BEGIN IONS TITLE=CCMSLIB00016270970 PEPMASS=500.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=osimertinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32) INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270970 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270970 SCANS=7183 42.03413 403.119507 44.049675 530.014954 56.049412 304.962677 57.057091 352.566132 70.065063 1265.374756 72.05545 51.992882 72.065659 10.918254 72.080696 26052.677734 72.09063 319.365509 72.890244 25.818596 72.903252 18.48885 73.078186 81.70433 73.139748 26.898483 183.094818 61.892605 353.162231 76.605721 354.153748 50.757565 354.161072 55.831196 354.171783 126.434372 355.171234 40.650166 356.153381 95.56942 357.149048 39.07782 357.164032 56.752712 367.16983 32.657196 369.18277 104.635345 370.185791 53.472095 381.153564 42.184269 384.175049 46.738689 384.187897 31.102165 385.165192 17.908972 385.174774 299.69339 385.18573 295.54953 385.191895 18.717979 387.193146 124.593536 395.155426 31.523062 397.177521 157.366943 399.197906 29.531904 400.201721 171.424942 409.16684 37.158249 411.197754 48.448143 412.155731 37.379124 412.177917 361.28006 427.188385 668.757324 427.226837 21.531137 440.199554 54.222565 455.206482 14.502586 455.219879 327.078888 500.267334 43.387939 500.279236 152.524384 END IONS BEGIN IONS TITLE=CCMSLIB00016270971 PEPMASS=446.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O INCHI=InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(25-16(29)13-8-30-17(26-13)18(19,20)21)15(28)24-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,25,29) INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270971 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270971 SCANS=7184 41.038921 195.076813 56.048904 28.521557 67.054398 94.826645 69.069817 1376.540649 82.066803 40.001564 85.050537 27.603945 108.043602 75.994499 110.059891 2693.452148 110.0737 64.11895 125.070671 190.896393 127.08638 2840.14502 127.095444 15.664534 137.047653 216.350922 137.073105 127.326019 150.078354 54.883007 153.06311 64.300369 154.09642 370.447296 155.080765 453.925262 179.972763 5677.875977 179.992294 30.035488 181.967392 113.998512 182.094803 256.029236 193.134781 261.09552 196.999359 1591.614624 197.983292 808.560669 208.999008 6176.734375 209.998398 322.949371 223.014252 923.368286 247.053238 87.555923 250.155716 840.582275 265.061798 3734.727539 265.086548 27.49638 266.055389 17.029133 END IONS BEGIN IONS TITLE=CCMSLIB00016270972 PEPMASS=468.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O INCHI=InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(25-16(29)13-8-30-17(26-13)18(19,20)21)15(28)24-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,25,29) INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270972 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270972 SCANS=7185 149.066086 53.0 375.202911 46.0 517.522827 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270973 PEPMASS=591.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VRX-480773 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NS(=O)(=O)c1cc(Cl)c(NC(=O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)cc1 INCHI=InChI=1S/C23H19BrClN5O3S2/c24-22-28-29-23(34-12-21(31)27-19-9-7-14(11-18(19)25)35(26,32)33)30(22)20-10-8-15(13-5-6-13)16-3-1-2-4-17(16)20/h1-4,7-11,13H,5-6,12H2,(H,27,31)(H2,26,32,33) INCHIAUX=JMAGRGYNUBAGRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270973 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270973 SCANS=7186 105.928818 792.607849 107.927002 551.907593 132.939392 1270.094482 134.937057 1683.782837 167.082657 316.158203 181.085648 172.170288 195.106003 159.635727 204.077576 166.182358 219.093491 179.842224 221.108017 379.696899 225.061752 333.875122 250.057739 153.077026 252.057175 98.036644 278.074249 365.640961 279.082855 939.186768 358.000885 843.695679 385.99704 4023.410645 387.993774 5203.70752 END IONS BEGIN IONS TITLE=CCMSLIB00016270974 PEPMASS=518.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tegobuvir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1 INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2 INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270974 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270974 SCANS=7187 50.774723 20.0 64.018661 125.0 68.913002 20.0 87.315193 12.0 104.047943 95.0 128.585098 20.0 131.058197 61.0 132.496948 12.0 141.044327 32.0 142.04776 109.0 157.04538 21.0 176.496262 84.0 188.042603 321.0 188.055527 103.0 208.04834 480.0 212.063446 84.0 213.070114 230.0 216.144897 20.0 226.074753 182.0 226.091095 76.0 226.417114 78.0 227.047424 249.0 232.021667 80.0 236.060669 73.0 237.030441 166.0 237.159912 68.0 237.544495 91.0 251.331177 20.0 252.098663 108.0 255.456345 60.0 257.036072 425.0 257.050354 15.0 257.070496 85.0 277.044281 116.897362 277.050079 244.102646 280.10498 148.0 285.803558 20.0 288.083618 71.0 288.742432 11.0 294.137054 11.0 298.473511 11.0 298.940399 11.0 309.061279 141.0 311.274139 11.0 317.176331 11.0 321.487305 20.0 325.237946 11.0 328.326965 11.0 328.748291 20.0 332.277466 11.0 337.061371 95.0 340.875427 11.0 351.02951 11.0 357.072968 66.0 358.638733 11.0 363.712952 20.0 380.064453 74.0 382.96344 11.0 397.094635 26.0 407.084259 105.0 422.117462 53.0 423.570801 108.0 431.088776 197.0 449.088928 89.0 449.734863 12.0 450.078644 238.820984 458.092865 114.5 458.107025 88.0 478.110992 197.0 484.761566 33.0 489.097198 78.0 498.096252 46.0 498.11377 72.0 499.12384 117.0 517.829773 75.0 518.120361 14902.121094 518.146423 134.870071 518.834534 100.0 518.977661 25.0 519.010559 166.0 519.052795 44.0 519.07428 93.0 519.170898 12.0 519.213806 49.0 519.43219 27.0 519.735352 94.0 519.965637 43.0 520.105347 50.0 520.149841 192.0 520.388367 20.0 520.409851 46.0 520.488647 22.0 520.872131 23.0 520.894958 32.603447 521.43866 61.0 521.82605 14.0 522.36438 24.0 522.877808 36.0 523.801208 68.0 772.385193 20.0 855.706909 20.0 858.074646 83.0 868.138184 21.0 947.272461 21.0 1061.226318 12.0 1067.559692 20.0 1101.697388 20.0 1109.196045 21.0 1138.194336 20.0 1231.840332 20.0 1236.187866 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270975 PEPMASS=406.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Enclomiphene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3 INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270975 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270975 SCANS=7188 20.270567 27.122179 37.523586 67.196114 42.034172 506.231659 44.049873 16131.480469 44.057957 337.751923 44.773109 28.467354 46.06575 66.558632 56.050381 242.157318 57.133556 38.029938 58.02301 54.017418 58.057205 81.643555 58.065254 39492.492188 58.074486 496.292023 58.17939 34.739342 58.285759 73.587334 58.290554 75.487511 58.427902 18.861216 58.520565 32.270988 58.750423 20.732605 59.061901 247.210373 70.06498 1228.877563 71.981689 54.31749 72.08062 31749.134766 72.089729 325.527405 73.088234 1127.188965 73.09391 26.993614 74.096405 728.058655 84.994392 42.558746 85.088539 81.158188 86.096664 3506.174805 91.054886 317.747375 98.095383 301.477631 100.015221 222.859482 100.065628 42.895039 100.084442 157.83493 100.101181 66.535049 100.111916 66508.273438 100.124069 498.790131 100.188217 42.916443 100.198334 59.389881 100.273125 12.32527 100.32444 23.520781 100.402443 68.095642 100.408722 18.484612 100.597565 33.599705 100.683037 14.34303 100.843506 29.242205 100.899651 35.627342 100.927261 11.874683 101.021362 42.01033 101.068726 30.919235 101.291237 36.649395 115.053093 133.630051 165.070633 322.859863 178.077301 2532.981689 191.087173 438.862213 199.031113 355.024841 202.074661 68.790421 203.08197 157.172226 203.091232 90.86412 219.079117 556.043396 220.081161 34.489792 227.060379 84.358604 229.096664 128.890152 239.083267 220.289322 241.099472 1046.67627 249.046265 145.989899 252.094238 235.262131 253.104584 476.605103 254.103378 175.435684 254.109085 772.371399 254.132645 18.817612 257.091583 74.059326 265.100281 118.773178 268.087524 158.653107 269.097504 414.956573 269.133362 410.785217 270.100769 551.895996 277.077698 484.020081 279.117615 454.477753 281.098663 235.905228 282.103485 150.578766 289.080811 172.825851 297.127533 3306.95166 305.07196 634.843201 333.101318 470.085632 406.192627 6623.019043 406.219849 60.747765 END IONS BEGIN IONS TITLE=CCMSLIB00016270976 PEPMASS=535.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Aprepitant [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35) INCHIAUX=ATALOFNDEOCMKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270976 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270976 SCANS=7189 25.453239 45.260632 44.049835 1654.116455 45.033329 111.617294 55.029064 980.443481 56.049625 1768.255493 59.03661 381.004395 70.029099 536.217163 72.044838 230.977234 83.030342 190.280014 84.044304 366.743256 95.027115 153.865646 98.035049 5500.42041 99.03199 218.569641 100.040268 355.413544 109.044197 4816.080566 109.058319 45.924675 121.032356 65.021172 121.045631 297.979797 122.039963 5981.07666 122.048813 202.998474 122.053406 309.439941 123.023827 5047.059082 123.059738 503.403351 132.081268 195.296707 134.050064 445.780121 136.055405 592.809387 136.066452 52.189342 137.039734 169.653183 141.076431 2066.528564 148.057312 318.370026 150.034241 332.717773 150.07103 4989.788574 151.041718 111.678162 151.054459 706.703247 162.069305 335.460602 164.050552 4467.208496 166.067062 264.931732 178.066696 1138.227417 178.951645 29.708921 179.030045 42.317165 179.074005 73016.671875 179.089996 683.833801 179.462418 64.340942 179.471619 37.246346 180.069717 565.078552 180.250244 28.178001 180.551178 30.896025 180.647614 19.277596 181.102493 80.226357 192.081024 3167.51709 192.092926 137.98024 196.07666 764.783386 201.030014 669.970459 206.073029 1386.153198 216.057831 179.2715 220.99231 88.990349 221.037521 735.209412 233.084396 266.663605 234.066849 86.028831 241.043381 1943.731201 277.109955 14391.506836 277.129486 87.444748 295.118256 427.044739 1260.560059 10.352408 END IONS BEGIN IONS TITLE=CCMSLIB00016270977 PEPMASS=488.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dasatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1 INCHI=InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) INCHIAUX=ZBNZXTGUTAYRHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270977 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270977 SCANS=7190 42.0341 124.06501 44.049603 787.804077 58.996197 68.665268 59.060749 62.906395 60.04425 79.873741 68.050659 234.0298 70.064804 1450.047729 71.060829 73.889481 72.04406 181.601746 81.044731 170.507843 83.061317 80.274879 84.079796 44.72887 88.076126 1114.950317 93.044746 346.755615 94.063454 36.284416 96.080956 74.76577 97.075218 81.984833 100.074837 136.686951 102.092224 177.445831 108.068504 60.161373 109.063522 90.937103 110.071121 187.585999 114.091606 1675.491699 115.085083 89.371773 120.054565 134.718079 123.001434 57.966373 125.016472 640.92218 129.101425 64.808083 134.072113 53.796562 135.079468 383.020905 139.086685 53.285374 150.012039 237.457443 150.101257 68.205238 151.001953 30.105505 152.027222 44.854267 161.08287 539.249268 161.455612 20.338482 166.042023 86.827522 174.089188 143.845078 176.094467 344.572571 178.005981 34.43367 178.044357 136.409546 180.111832 161.884125 187.098938 92.945724 191.037781 92.981636 193.054184 306.703583 202.108658 162.618332 205.042953 84.831932 218.048416 30.346758 220.062515 36.299007 232.06546 1759.227783 233.048462 136.098419 233.062317 83.732231 234.081924 440.880554 258.082336 529.011414 259.066528 146.537903 260.062347 505.983673 260.09259 123.149078 280.120758 127.617302 292.033875 50.085735 319.134399 1826.374268 320.133545 197.793671 347.128387 527.975708 347.151001 30.285517 360.066681 649.799438 362.061554 122.641571 365.108948 79.470848 375.083313 27.013933 389.082062 59.81065 400.471436 86.338402 401.055328 46.484955 401.077087 308.839783 401.094604 16039.120117 401.119019 137.699982 402.903748 39.071747 403.151733 29.942678 403.174347 16.620459 415.116302 33.611813 427.110138 2575.866211 444.138824 237.108246 447.117401 16.015377 470.149445 125.887207 488.163177 7282.942871 488.188568 148.224777 END IONS BEGIN IONS TITLE=CCMSLIB00016270978 PEPMASS=413.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL24691112 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(C=O)CC1CCNC1=O INCHI=InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30) INCHIAUX=HXJZYYCILNIXEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270978 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270978 SCANS=7191 55.05434 30.801439 69.070343 17.809971 79.054367 20.80666 82.064735 20.980865 86.022942 25.350388 86.096802 20.276569 89.038544 56.87616 94.064491 34.264927 96.08049 55.728607 97.064644 19.520561 110.060455 33.115623 112.075516 12.967211 116.049248 117.282295 122.059647 73.086601 127.086945 24.128757 130.066177 15.619282 139.085983 44.434555 140.070404 462.107788 144.044189 1855.474487 144.051178 18.845905 144.058105 13.384077 157.097 317.078583 186.126907 14.928632 229.133942 148.115295 229.14325 10.595613 235.144608 39.454697 END IONS BEGIN IONS TITLE=CCMSLIB00016270979 PEPMASS=530.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remibrutinib [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270979 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270979 SCANS=7192 55.018398 456.707336 56.049366 50.361542 58.065216 615.52179 86.220871 20.248674 108.824646 30.453438 112.051682 16.283701 112.075592 12911.835938 112.087997 174.163193 112.094223 20.931604 112.743126 11.475182 113.070885 76.537308 418.118103 145.384628 418.127502 40.930878 419.128571 474.587769 445.14212 28.242117 512.187561 17.4324 530.18396 39.641804 530.195251 165.837341 531.207458 28.039774 END IONS BEGIN IONS TITLE=CCMSLIB00016270980 PEPMASS=508.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Remibrutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32) INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270980 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270980 SCANS=7193 39.569534 36.081638 44.050125 53.249897 55.017944 2943.297852 55.025356 204.518021 58.065334 5073.791016 58.074913 14.233486 108.52874 48.540825 111.814423 39.298679 111.845612 72.474876 111.965347 28.69902 111.974625 32.51252 111.998962 14.233486 112.024994 59.575085 112.054817 339.712555 112.065872 110.514992 112.07579 122506.8125 112.088661 2595.239502 112.168526 11.543329 112.21981 10.629859 112.259239 29.138662 112.290726 10.564569 112.375511 10.718295 112.382286 306.196533 112.388878 280.610748 112.642303 13.390368 112.657654 29.144199 112.674423 17.109699 112.696594 17.395292 112.708748 18.347374 112.719719 14.560642 112.744354 23.804548 112.752106 22.206345 112.780113 26.804613 112.804184 32.403767 112.819572 14.634598 112.85276 22.262741 112.86908 42.307083 112.878197 36.84737 112.89476 37.952457 112.907425 16.263136 112.931107 15.350101 112.953239 14.911466 112.975693 18.80884 113.038849 36.526733 113.069565 67.781929 113.097588 30.662321 113.180588 16.254925 113.233643 41.020176 113.270287 11.566452 113.275665 10.724759 113.313858 17.428642 113.322472 19.423824 113.543259 28.253273 113.551399 20.615252 113.601494 11.121481 113.633881 28.640274 113.911179 15.96951 114.084076 90.901505 END IONS BEGIN IONS TITLE=CCMSLIB00016270981 PEPMASS=372.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="(S)-N-(2-fluoropyridin-4-yl)-3-methyl-2-(5-methyl-2,4-dioxo-1,4-dihydropyrido[3,4-d]pyrimidin-3(2H)-yl)butanamide [CCS=195.744]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c2c(=O)n(C(C(=O)Nc3cc(F)ncc3)C(C)C)c(=O)[nH]c2cnc1 INCHI=InChI=1S/C18H18FN5O3/c1-9(2)15(16(25)22-11-4-5-21-13(19)6-11)24-17(26)14-10(3)7-20-8-12(14)23-18(24)27/h4-9,15H,1-3H3,(H,23,27)(H,21,22,25) INCHIAUX=VHGMWHLRBQVHCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270981 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270981 SCANS=7194 33.5467 40.343327 39.024025 136.947815 53.038456 180.61174 55.054073 3039.041504 55.059853 39.548664 66.033081 102.106361 67.02845 39.686378 78.035156 35.899929 92.049118 86.240517 93.044701 2740.130127 103.490623 51.48262 105.044617 1302.532837 111.055672 327.189026 113.00647 58.971783 113.042755 60.484623 113.050667 32958.125 113.057747 60.910076 113.063339 281.7547 113.12822 25.821321 113.20063 10.824897 113.35997 14.045943 113.522774 10.814333 113.788765 14.616078 113.904663 26.101196 113.950089 19.302324 113.965622 13.95215 114.035072 79.117958 114.047897 48.80661 114.148956 11.519859 133.03978 638.101868 135.056 245.502289 160.049637 482.390015 161.034348 4735.476074 165.065918 56.952698 165.078949 15.870446 178.046982 18.88628 178.061035 8537.206055 178.073044 75.372849 179.056137 87.460793 179.070801 27.635347 190.061569 405.619629 232.108063 13069.792969 232.122498 21.281569 232.129333 42.364784 233.279663 10.949693 233.655319 17.425447 260.102142 659.410217 261.1008 181.329865 955.976318 10.02034 END IONS BEGIN IONS TITLE=CCMSLIB00016270982 PEPMASS=423.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bonactin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1 INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24) INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270982 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270982 SCANS=7195 35.782413 27.189619 207.099289 501.131805 221.114807 123.952484 225.110565 774.766235 239.125351 8654.608398 239.144562 52.84462 240.499741 10.671867 248.914078 14.11165 379.245178 288.870911 417.185181 37.930817 423.235077 8843.407227 END IONS BEGIN IONS TITLE=CCMSLIB00016270983 PEPMASS=435.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Etravirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br INCHI=InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27) INCHIAUX=PYGWGZALEOIKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270983 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270983 SCANS=7196 55.029602 106.152977 66.019318 252.614166 77.038315 1488.847412 99.043259 47.84251 101.038925 136.505417 102.034096 266.696289 103.053864 4805.480957 104.049316 1026.018433 105.927727 137.99324 107.94416 158.924637 117.044655 1315.235596 117.928436 84.177345 118.065659 249.598816 119.060066 967.20929 119.945145 322.253693 119.951462 100.254654 128.048492 648.708008 130.040176 207.798279 130.064636 1875.197021 131.06105 106.769402 144.055588 3667.715088 144.939331 710.513245 145.075668 709.567871 145.923767 1031.47168 146.937683 221.762634 147.091217 143.44133 147.921539 225.933655 148.073547 475.148041 148.954315 11.410198 155.06044 657.410645 156.054596 84.924637 157.078003 204.179596 159.066605 298.251068 162.949799 3417.356689 164.948441 1038.512207 169.052658 125.691788 169.077316 147.862366 171.070099 86.0 172.085663 60.949009 187.947418 152.133118 195.066101 67.210739 198.078522 129.175095 206.954926 99.966614 245.963486 150.931396 248.974792 221.681702 273.113525 1363.000366 287.987579 535.100159 288.969208 132.644302 289.005127 50.71841 289.984009 199.771652 289.998505 109.252708 292.000916 88.669014 292.01062 102.798935 303.982819 909.568542 304.990936 1607.046875 305.970093 146.866882 305.97998 243.04422 317.001892 420.757721 339.133209 94.560921 355.131531 161.895752 435.055969 8037.294922 435.249451 17.077618 437.05484 2908.831543 END IONS BEGIN IONS TITLE=CCMSLIB00016270984 PEPMASS=402.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH-48375 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3 INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270984 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270984 SCANS=7197 34.846447 12.869789 55.05476 52.826054 65.038902 330.573822 67.055672 128.228928 77.03849 2799.926025 77.590736 20.081041 79.053665 455.022644 90.034508 225.06752 91.054283 9855.517578 91.061089 55.394802 91.629189 11.902084 91.871277 27.706511 92.027328 126.001465 92.049614 186.156387 93.033577 37.679951 93.068581 139.961487 93.073456 101.692825 94.040817 925.480652 103.055374 378.327637 105.044968 33.793732 105.070183 1409.765381 105.076653 47.959511 107.04924 1203.009521 107.08609 54.258152 108.043976 407.083984 109.06485 2655.036865 109.071815 129.354385 109.081161 69.63755 109.146812 31.560884 115.054146 1104.548584 117.069847 4446.751465 117.083031 99.886742 118.062782 208.620804 119.03405 159.330032 119.057892 56.343159 119.084686 338.238129 120.056786 507.431152 120.065811 49.697193 121.06488 34859.597656 121.078606 222.147827 121.239853 31.762838 121.388245 32.467686 121.631973 20.032551 121.926338 22.628937 122.050346 76.603912 122.059692 4458.077637 122.270157 14.883348 122.568161 34.052841 122.829231 21.069841 124.802055 22.636496 128.062408 699.984253 130.065216 1178.000244 130.07756 536.50238 131.049561 105.346848 131.085938 1971.398438 132.045807 109.567749 132.056076 359.952271 132.091553 16.626186 133.051926 126.33503 133.065231 1024.638184 134.05986 301.176361 134.078079 138.868256 135.031525 483.444214 135.054108 52.182644 135.080246 268.900146 137.060028 2893.947266 138.491394 12.604053 143.085571 736.453552 144.056198 49.688229 145.063126 344.991089 145.102005 2374.984619 146.059692 108.209213 147.066879 749.487305 147.080536 2241.127197 147.1073 47.958344 148.054413 188.193359 148.945084 22.718962 149.023682 27.965126 149.047028 78.445511 150.054886 2745.406738 155.071793 132.426056 158.059326 116.182404 158.072906 202.684769 159.079407 401.397003 160.09024 205.533585 160.246124 13.341059 161.05777 60.383751 161.095703 965.084534 162.055237 275.797302 162.091522 4029.442139 162.100479 170.769577 170.060791 47.958344 172.075577 428.699402 173.091629 71.673477 175.074463 501.174072 175.111969 238.789276 176.069962 358.525269 179.087219 38.017693 188.071472 575.394226 190.08757 195.20166 198.093201 111.899406 199.110687 79.566025 203.096268 83.62236 216.101212 564.357056 226.120865 86.785126 233.120743 316.109528 239.139267 105.525826 240.101578 56.431683 242.117569 948.807312 251.132019 77.103828 254.152863 108.313225 261.133636 31.65056 266.114929 158.058685 266.154083 545.136902 267.122498 71.023514 269.106506 156.545044 276.138123 349.375702 281.138977 32.700466 294.148865 1715.830078 324.162506 26.853428 END IONS BEGIN IONS TITLE=CCMSLIB00016270985 PEPMASS=424.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCH-48375 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3 INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270985 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270985 SCANS=7198 48.15189 10.331861 126.223778 10.668139 251.3013 10.331861 1084.147583 10.668139 1271.333984 10.331861 END IONS BEGIN IONS TITLE=CCMSLIB00016270986 PEPMASS=565.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ARRY-382 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)ccc1 INCHI=InChI=1S/C32H36N8O2/c1-22-5-3-6-24(34-22)21-40-27-8-4-7-26(30(27)31(36-40)23-9-10-23)35-32(41)28-20-33-29-19-25(11-12-39(28)29)42-18-17-38-15-13-37(2)14-16-38/h3-8,11-12,19-20,23H,9-10,13-18,21H2,1-2H3,(H,35,41) INCHIAUX=JUPOTOIJLKDAPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270986 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270986 SCANS=7199 42.034618 176.153458 56.04966 113.318695 58.064785 73.481789 70.05468 28.917173 70.065178 4920.430664 70.072037 65.332497 71.062096 40.845264 82.065094 36.773281 84.080711 5559.52832 84.087242 147.889145 97.075691 121.85347 98.083824 1244.726807 112.100197 417.358154 127.083321 35.079411 127.104546 25.59939 127.122902 44386.054688 127.135765 314.89682 127.142487 14.998773 127.450821 34.276947 127.611473 23.951832 127.900581 19.381876 127.911018 20.830759 127.976204 16.35704 127.995506 18.035967 128.144287 11.881606 128.33226 18.251575 128.659393 19.254578 128.943344 18.409105 129.736649 11.065668 161.035065 61.820885 END IONS BEGIN IONS TITLE=CCMSLIB00016270987 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TAXIFOLIN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270987 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270987 SCANS=7200 51.022957 85.492378 55.018097 78.102898 65.037811 155.050598 67.054306 111.171028 68.997696 81.760216 69.03257 61.313961 77.038116 374.588104 89.038681 157.028244 93.03437 139.474609 95.049515 165.984467 105.033653 180.11908 111.043678 68.338638 115.053986 69.564392 117.069527 51.427052 121.027756 351.782623 121.040794 41.430706 123.044205 1235.608887 128.06189 97.286629 135.041916 100.57579 139.039688 190.941208 139.055664 52.47065 149.023071 896.231506 153.018219 1333.04187 157.065125 132.17189 161.022919 69.57428 167.033463 190.075943 167.05304 80.203453 173.0616 49.40509 185.060928 103.243317 189.054199 60.579079 203.034073 47.69215 213.053986 119.580032 231.064911 1049.722534 241.049377 263.033081 259.060699 123.662842 287.057373 96.070457 305.137848 16.677828 END IONS BEGIN IONS TITLE=CCMSLIB00016270988 PEPMASS=349.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PI-103 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1 INCHI=InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2 INCHIAUX=TUVCWJQQGGETHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270988 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270988 SCANS=7201 38.015968 46.474323 39.023716 103.172104 41.025806 94.329422 41.038639 45.276772 43.018665 226.138504 45.03355 476.452759 51.023117 83.966469 52.791023 34.931572 54.033634 141.963867 55.017094 64.014671 56.050186 226.765045 65.038742 1781.161133 67.04158 162.055084 72.044289 206.817261 76.018097 115.843155 77.039062 253.439331 78.033394 358.590729 80.04879 163.44252 82.02874 56.189674 82.065765 120.320694 86.05909 28.975718 90.033318 291.044586 91.054268 348.458282 92.048538 25.816504 93.033554 1907.723633 93.045052 337.048706 103.029152 847.156128 104.049408 834.119019 105.04406 1309.581787 108.04393 380.671356 110.059296 91.912613 111.044662 201.001816 115.028633 285.1716 116.03521 47.075558 116.048431 89.945717 117.044327 700.484497 119.038986 72.545471 119.050133 472.923859 120.044212 1029.015381 120.056068 58.253391 121.028709 74.49736 121.039764 1100.620361 129.045425 102.817787 131.049377 92.075981 131.060928 2363.055908 131.073074 116.025238 132.044678 708.13916 132.054443 39.439358 132.066605 51.62225 135.055573 164.200333 141.044586 338.347626 142.039062 70.712296 143.061905 127.438507 145.038666 143.21669 145.076935 47.606117 146.040207 73.537086 146.045853 108.114929 147.055618 616.46582 156.053864 78.80069 157.075562 58.311974 158.046112 241.880112 158.071045 89.483406 159.040695 175.529312 159.055618 1361.375244 159.065079 108.376045 160.038712 194.648727 160.050644 1873.548462 161.071716 45.83672 168.055878 147.140274 169.040558 45.840454 169.06395 54.023983 170.036987 53.101177 170.044678 63.776161 172.050125 265.487488 172.060486 128.108521 174.063934 73.551277 184.051514 142.578506 185.043259 64.985756 185.068253 114.181206 185.072403 50.232628 186.066574 598.703369 192.069397 59.889 200.081436 56.306278 202.05928 142.805908 207.055283 46.15704 207.074265 115.710648 208.087219 66.469162 230.092133 378.64978 234.069519 67.223488 250.091644 58.546986 262.061218 1768.881226 262.074707 64.233658 264.07782 417.229004 264.087524 59.378708 277.081055 176.138992 277.086914 34.536594 277.109833 140.269257 278.093353 1474.296875 279.099579 93.852242 305.103119 10855.010742 305.122986 144.749939 321.132507 39.758083 331.11676 182.591232 332.117096 68.89817 332.130096 39.417526 347.11615 93.37487 348.893677 40.390137 349.012939 43.932423 349.068176 60.607613 349.078369 48.282711 349.090759 90.805145 349.103333 70.458191 349.1297 59404.859375 349.152405 684.674683 349.681824 34.873108 350.053955 31.11916 350.098846 27.781031 350.667206 24.25444 350.937408 25.803997 351.129883 309.213898 END IONS BEGIN IONS TITLE=CCMSLIB00016270989 PEPMASS=406.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=toremifene [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1 INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3 INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270989 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270989 SCANS=7202 41.026356 280.0 41.038647 545.0 42.034122 14001.0 42.041862 269.0 43.054016 282.0 44.049805 54418.0 44.057919 665.0 45.052223 564.0 46.065239 879.0 56.049534 8498.961914 57.057159 14698.0 57.065514 251.0 58.065048 6529.0 70.064964 47754.0 70.075073 685.0 71.063225 436.040527 72.058563 383.108643 72.064552 445.982849 72.081299 435942.0 72.090683 30997.0 72.153503 611.0 72.320648 414.0 72.326813 1379.0 72.332184 1401.0 73.078293 1250.661133 77.038383 438.0 79.052841 261.0 91.054108 7553.346191 103.053841 2070.0 105.069756 510.0 107.049042 2793.841064 115.054581 962.0 117.070412 420.516296 121.064606 249.0 125.015602 614.0 127.054222 1862.0 128.061447 2835.513428 129.070602 459.084473 133.065247 360.0 141.070145 487.0 143.082687 248.166672 145.063919 554.0 155.059677 502.0 163.03038 3289.774902 165.028473 301.534485 165.070236 690.363098 167.086395 848.0 178.078461 844.0 179.084259 1012.381287 189.067337 383.0 190.076767 1190.0 191.085327 2063.88916 192.090256 888.760681 202.079025 840.109314 203.086105 2055.0 204.093094 2103.702148 205.042236 427.0 205.101151 9156.276367 207.080505 1788.0 208.086151 489.922089 208.091949 415.077911 217.100861 429.0 219.077682 248.0 220.088043 255.0 221.09491 513.0 227.062332 533.0 229.099258 351.0 231.116898 380.739136 234.106094 461.0 235.108734 440.0 241.075943 257.0 241.100662 977.468445 242.111801 1002.192322 243.114655 772.0 247.111771 1935.544312 248.118744 281.0 252.092941 488.0 253.100937 1040.0 254.108307 2193.235596 254.115402 278.760162 265.102112 865.242798 266.111389 320.0 267.116455 402.968658 268.088776 351.0 268.12384 356.0 269.09552 457.0 269.132141 905.684204 270.104309 2327.350342 270.140747 485.0 278.108826 263.0 279.12085 611.347168 280.126984 611.086426 281.099121 331.0 282.106079 593.0 283.089783 859.446167 283.112579 1043.0 285.118042 292.589935 285.127991 1614.410034 296.120911 550.0 297.128387 1746.0 298.133759 2293.072266 310.134979 508.427032 319.087799 312.0 325.162231 740.505371 326.160645 285.0 333.103516 320.0 334.110535 1034.0 343.125275 519.0 361.13446 2027.690186 362.139862 680.0 363.133301 450.25174 370.216187 1232.961914 406.193359 15909.839844 406.215881 248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016270990 PEPMASS=586.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL209569 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1 INCHI=InChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36) INCHIAUX=VZBVEWNPFLFUCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270990 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270990 SCANS=7203 41.038647 80.79734 61.029217 112.080101 67.053749 238.538803 70.06469 58.962173 84.081154 176.408325 84.087471 38.011429 90.033722 65.947647 108.066612 50.1852 111.994057 54.923008 121.040611 64.682663 126.010826 70.636795 128.012039 71.615608 128.0224 36.343433 132.069305 41.781319 141.021515 140.253479 141.034241 47.844814 142.029419 49.605194 143.01474 57.777065 143.03714 125.044205 149.069763 304.75354 153.02124 81.029068 154.003494 184.685547 155.038452 141.281311 157.017044 911.997559 159.011932 105.601479 161.072357 137.038269 163.086914 103.772385 168.045731 258.501099 169.05278 1349.276978 170.022736 219.051132 170.04129 122.525055 171.031647 257.247772 171.050247 409.853271 172.015625 90.435181 173.021179 62.930099 173.029984 128.392227 173.06134 43.256992 182.023224 107.510918 183.032013 2181.794189 183.068771 184.007278 184.039856 6274.047852 184.061584 30.515818 185.030106 365.371063 185.046143 457.147339 185.066879 136.302032 186.037125 1247.130737 187.086884 37.298679 189.042084 360.964661 189.103577 155.305817 190.025436 49.873863 191.038467 76.0131 195.030167 205.441925 195.066574 103.746017 196.036697 53.754456 197.047119 1952.78125 199.026733 36.015129 199.044281 394.598236 199.062042 98.109116 207.109421 60.490879 209.049469 74.896774 211.063156 842.048767 213.042984 282.305298 214.982819 33.240475 215.043137 204.439682 215.058044 19650.664062 215.075302 159.201279 215.993927 29.340387 216.080811 119.614288 217.055511 4281.72168 218.073013 30.964703 219.113327 213.231735 223.065109 177.27095 224.071045 459.651459 226.067719 106.819321 229.056763 45.430267 229.073944 10223.983398 229.088333 110.781746 229.093262 160.602051 231.071686 2190.14502 237.0784 451.155945 239.076599 215.557404 242.066757 94.169357 255.089783 5033.532715 255.118408 74.159225 256.09964 71.041176 257.086639 888.875 317.051941 80.551903 357.06665 67.950943 358.058868 55.058971 358.077026 10916.642578 358.124451 31.500648 359.112946 48.332962 372.093811 3663.266846 398.108643 2734.171631 512.080505 54.3311 526.125916 212.77655 527.123657 155.597321 528.11676 131.872223 529.086243 144.868988 532.156799 113.732002 543.098511 50.45047 548.12677 1604.013428 550.125793 465.486481 550.167358 358.219543 568.13385 5737.192871 569.164368 38.882034 584.121704 76.946953 585.127563 104.412109 585.785217 29.845667 586.068726 62.891109 586.094849 90.374779 586.112488 88.024544 586.144165 51910.648438 586.174316 492.311707 586.32135 38.123714 587.490051 37.405788 587.859558 36.912472 588.005371 46.114433 588.118835 658.255554 588.982605 37.300407 589.297424 28.732096 590.058044 32.196022 590.083435 34.394466 END IONS BEGIN IONS TITLE=CCMSLIB00016270991 PEPMASS=322.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Tivirapine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3 INCHI=InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21) INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270991 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270991 SCANS=7204 28.104166 43.983818 37.007492 344.495453 39.023014 1702.882324 39.02766 181.236755 41.038868 3225.438721 58.065174 2348.95752 58.073311 116.014854 69.069885 11992.839844 91.693604 50.944359 111.000015 200.22966 135.014938 203.527695 138.010361 227.465088 144.080917 102.732208 153.023041 516.191528 162.025238 307.21405 165.021133 181.913986 169.983231 1241.926636 179.051834 183.756821 187.031738 159.44957 196.993484 17870.068359 197.015518 37.803368 197.892578 27.818888 198.015717 97.622253 204.046021 138.527817 237.024704 1907.436768 252.035355 329.875183 254.050995 12484.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016270992 PEPMASS=438.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1 INCHI=InChI=1S/C20H25N5O5/c1-19(7-3-2-4-8-19)18(28)29-9-13-15(26)16(27)20(10-21,30-13)14-6-5-12-17(22)23-11-24-25(12)14/h5-6,11,13,15-16,26-27H,2-4,7-9H2,1H3,(H2,22,23,24) INCHIAUX=UPNGKWSENRIBEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270992 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270992 SCANS=7205 55.053959 174.804199 67.017014 39.467625 69.070419 48.765541 97.10112 618.547791 119.022614 28.495073 135.065765 53.788048 161.047241 123.931313 169.049652 23.620453 191.05835 20.612053 213.038208 168.170883 223.057571 16.759533 229.070114 244.404663 247.08313 72.488663 251.054443 114.057999 265.090942 35.602795 265.095032 24.099144 269.065582 111.805878 411.162598 191.112228 END IONS BEGIN IONS TITLE=CCMSLIB00016270993 PEPMASS=355.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Nesolicaftor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1 INCHI=InChI=1S/C18H18N4O4/c1-10(23)17-20-21-18(25-17)12-7-13(8-12)19-16(24)15-9-14(22-26-15)11-5-3-2-4-6-11/h2-6,9-10,12-13,23H,7-8H2,1H3,(H,19,24) INCHIAUX=XPEHHUISIBFLHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270993 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270993 SCANS=7206 39.022625 131.770523 41.027008 130.401367 41.038723 470.249664 42.03392 362.602081 43.029007 52.41877 44.013191 40.088081 45.033722 644.847107 50.014442 73.955772 51.023224 529.073425 53.038616 2694.45874 54.034115 788.217468 54.05122 35.188007 55.018105 823.638977 55.022221 65.568779 56.049683 514.846252 57.033512 98.791527 65.03804 542.190857 66.033058 154.317062 66.047775 73.674019 67.018295 55.28141 67.0271 92.612152 67.041519 850.560303 67.055321 218.545761 68.049606 2947.780029 69.009109 140.271423 69.033127 309.989655 69.044586 491.521454 70.029129 109.699379 70.065262 386.069397 71.024406 71.793129 77.038528 8990.371094 77.045677 148.367264 78.033585 3378.904541 80.049301 452.519409 81.033585 1734.514771 81.043777 274.354675 82.029099 286.644592 82.064903 131.826157 83.036545 777.317078 83.059723 88.684914 85.038895 182.637451 86.023438 34.745182 89.038589 643.484497 90.056641 34.934635 91.053703 1042.504272 92.048538 50.080574 93.068871 109.222458 94.064728 305.584869 95.0364 656.111328 95.048584 574.953918 95.060188 561.892029 96.044182 4546.62793 96.053543 120.326233 97.039124 1748.052856 98.060059 228.918671 103.05323 469.093201 104.048897 382.167847 105.033943 474.859955 105.068817 39.204357 106.067032 65.905067 107.059967 108.884102 110.07132 33.751942 111.031143 81.976692 111.054848 261.430939 115.054871 75.965889 116.049301 7882.000977 116.064323 58.947586 117.045616 20.368612 117.057121 53.239246 117.066109 61.341728 118.064644 76.197342 120.080734 40.669441 121.03933 454.014984 121.075249 162.302612 122.059547 997.349487 123.055016 3626.379395 123.062752 197.04686 125.069565 147.366333 126.050392 32.241005 126.05629 198.935532 130.064423 229.484375 132.080322 658.922974 138.050873 63.365654 138.066635 207.907166 140.081345 116.215355 141.06604 364.31308 143.072586 251.534439 144.04422 14032.391602 144.058075 138.497131 146.060257 468.459442 148.063416 399.974854 149.070633 1750.860718 150.069748 49.21471 158.05899 89.552162 162.055862 48.550556 166.060333 639.129456 166.097092 30.024323 167.080338 515.094604 170.076645 75.293045 171.056259 147.327896 171.091736 76.729309 172.039902 707.849243 172.075546 60.709999 182.059509 60.275578 184.074371 65.905067 185.070816 2698.017578 185.090591 41.179733 186.079987 176.607758 187.049683 127.945862 189.065811 298.284668 192.076508 294.657013 194.055939 69.671448 194.092499 47.790306 197.060455 46.874893 197.070312 209.722595 199.086578 645.105896 210.088409 129.305267 212.10112 306.833405 213.101822 424.223999 213.114685 27.343861 214.072174 65.741066 215.081161 86.849037 225.103745 24.653557 226.113037 67.767441 228.087021 56.150112 236.079849 56.90176 238.097 53.902344 239.094955 80.714088 240.113281 2479.644287 240.122711 89.77845 241.096222 386.612305 255.125412 261.996552 256.099518 71.261269 256.108002 1360.182251 256.119965 46.191479 266.091278 95.417961 268.107178 256.695129 269.086517 51.792164 269.098663 62.118774 283.119995 121.880905 284.09967 42.248425 327.145569 68.846054 355.147369 46.884064 END IONS BEGIN IONS TITLE=CCMSLIB00016270995 PEPMASS=404.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4164423 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(Oc2cc3c(cc2)nc(COc2cccc(C(=O)O)c2)n3C)nc1 INCHI=InChI=1S/C23H21N3O4/c1-14-9-15(2)22(24-12-14)30-18-7-8-19-20(11-18)26(3)21(25-19)13-29-17-6-4-5-16(10-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28) INCHIAUX=GEGLFSVXCSGSOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270995 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270995 SCANS=7208 65.038872 69.621552 68.06221 46.413177 77.03904 402.97644 79.054016 1346.363892 79.064957 77.885643 80.05043 62.647339 95.048637 64.837769 103.040268 138.759476 104.051552 60.855812 105.046333 121.207237 105.057541 73.092964 106.064926 3888.82373 106.07341 120.719223 116.049103 45.141209 122.059326 237.349121 124.07515 963.208862 124.083015 31.222349 129.045258 620.753296 131.059875 975.437256 132.071915 31.592524 133.076599 646.589539 143.061966 77.794632 144.068954 778.493835 146.084351 1013.586792 156.055588 130.564468 161.069534 350.092041 170.071045 64.082947 170.08609 44.347794 170.096329 36.24382 171.078506 148.336609 184.096313 45.536732 197.108505 46.123421 198.114899 31.382242 199.098572 63.653316 211.088531 57.171268 225.103104 302.586212 238.133728 73.551186 250.09903 36.977009 251.107208 141.433975 252.113312 14011.62207 252.124298 209.639008 252.132446 14.270886 253.104401 39.12384 253.136322 34.285053 254.013062 21.101204 254.123352 44.567795 254.129898 26.955061 254.599899 18.127789 266.128662 7841.137207 266.147247 54.80949 267.055908 21.481096 267.102112 11.603016 267.136719 43423.207031 267.156006 296.284393 267.401031 18.40152 267.629242 17.967033 268.036194 56.932461 268.167328 94.220177 268.181274 15.313379 268.304749 21.092937 268.376801 11.029031 268.932831 26.214272 269.397736 14.767493 269.453369 17.971891 269.670746 14.301433 371.128662 98.17627 376.164337 14.14881 386.151154 438.398651 404.154694 75.671249 404.162201 637.482605 405.159088 200.422668 END IONS BEGIN IONS TITLE=CCMSLIB00016270996 PEPMASS=533.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PONATINIB [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1 INCHI=InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) INCHIAUX=PHXJVRSECIGDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270996 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270996 SCANS=7209 44.04998 48.090816 56.049858 110.33078 58.065117 374.052155 70.06501 232.426346 84.068298 33.626545 99.092606 518.176208 101.107231 5349.568848 101.114182 113.720055 101.119614 73.309349 127.05349 131.68251 140.048553 51.42519 145.06369 15.820679 146.068008 28.304623 151.054657 44.646599 152.048767 62.473717 153.057388 91.71756 154.065231 528.317505 155.062561 166.103928 165.056046 32.311493 178.065628 122.954407 179.063019 32.823742 192.066498 87.853661 204.069016 49.066734 205.07605 513.172302 206.069855 22.269861 230.074127 75.32415 231.078354 558.386841 232.087692 2550.969238 232.113953 30.423698 233.17868 14.21339 233.821671 13.120287 250.095062 31.48855 260.064575 39.795776 260.081757 19878.089844 260.09964 128.607697 262.093781 49.869446 433.126373 523.636658 434.125092 40.848782 END IONS BEGIN IONS TITLE=CCMSLIB00016270997 PEPMASS=385.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD8309 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(CO)Nc1c2sc(=O)[nH]c2nc(SCc2c(F)c(F)ccc2)n1 INCHI=InChI=1S/C15H14F2N4O2S2/c1-7(5-22)18-12-11-13(21-15(23)25-11)20-14(19-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,22H,5-6H2,1H3,(H2,18,19,20,21,23) INCHIAUX=SRHSMXLXWORYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270997 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270997 SCANS=7210 44.050117 342.531525 69.975182 73.308739 101.01918 974.471313 107.028099 521.721375 127.035378 42844.585938 127.050194 69.049065 140.999405 263.597931 153.036987 52.909252 198.986847 74.973076 199.982681 421.595856 200.017746 80.840645 201.024979 131.840652 224.990494 839.390686 227.005417 1898.901611 240.012436 452.534088 246.033325 69.779419 279.013245 145.666534 280.024872 95.399483 299.026001 61.041683 307.010223 432.499786 327.019043 1565.721191 347.043396 132.335663 365.054688 360.977875 367.049652 1283.472412 385.05954 3044.99292 END IONS BEGIN IONS TITLE=CCMSLIB00016270998 PEPMASS=528.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amprenavir [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30) INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270998 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270998 SCANS=7211 109.101807 32.488125 196.056549 26.157583 215.117691 26.34807 286.106598 73.974152 329.143646 78.179085 329.148621 37.021965 371.195007 37.02404 397.149445 32.194141 397.175934 31.936968 414.16922 31.076509 414.18277 795.84613 414.202545 23.153337 415.190796 19.500113 440.164948 66.749405 458.170288 30.534513 528.21405 3101.201904 528.244202 10.168366 528.257385 25.572342 528.294495 12.620073 530.240906 40.844006 END IONS BEGIN IONS TITLE=CCMSLIB00016270999 PEPMASS=506.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=amprenavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30) INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016270999 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016270999 SCANS=7212 37.006699 47.572479 39.023922 187.827225 41.039589 232.128952 43.054447 466.413055 44.049599 182.795013 55.054489 179.276413 56.049248 45.312626 57.069847 1667.27478 60.044506 163.583725 62.023392 50.675739 65.03878 1179.135986 65.044022 85.895699 71.048958 6109.616699 71.060097 231.173035 72.081093 308.123535 74.023125 105.533539 74.098305 110.540688 77.038727 137.410034 80.048759 211.183548 81.069962 36.274212 83.085381 37.84494 84.080307 124.644218 84.084137 45.962917 85.039818 74.919205 86.023926 70.437332 86.096428 4239.634277 91.053856 2240.012695 91.976303 96.853279 92.01368 51.073349 92.049309 25434.298828 92.060585 284.258301 92.13887 17.63036 92.628082 15.128407 92.772575 21.728153 94.065125 331.988708 96.082733 69.101532 97.039223 246.826477 98.096252 181.60939 100.112312 1167.698975 100.123611 12.161439 103.053276 348.075043 105.068657 267.610535 108.044052 18327.322266 108.059227 182.58519 108.081314 42.68441 108.700119 12.977692 109.039642 58.924328 109.328476 13.29395 110.059456 254.323898 113.107742 210.634567 114.090584 105.883072 115.050964 26.494999 115.058479 113.130486 115.096069 24.448439 116.10714 215.756668 117.069077 239.158936 119.085815 72.787338 120.080597 5981.541504 120.094124 70.941246 126.090958 49.998016 127.124252 255.414474 128.049667 351.401764 128.06218 162.583649 129.069733 5211.603027 129.083801 47.30978 130.08876 75.707573 131.072342 60.708794 131.085754 1474.805664 132.066879 55.542099 132.080063 50.623634 134.096481 817.026855 140.019531 21.410896 141.103485 52.349976 142.085327 85.821983 143.08522 68.670433 144.080246 364.577026 145.064865 14.197157 146.059631 1130.226807 146.075363 25.626585 146.096619 1869.353027 147.080811 243.912399 150.091492 117.320251 153.101974 226.098007 156.011353 24003.341797 156.022369 76.501038 156.027344 132.389267 156.734909 19.517544 158.007202 456.431488 158.094009 154.718521 160.075104 39.238007 160.099503 43.654877 164.070953 541.28363 164.081085 87.080757 164.106262 355.270996 172.076782 398.108063 176.144135 83.449951 181.134933 73.691216 188.146652 48.752396 189.10199 1445.229858 190.085648 54.850967 200.143341 487.997345 202.158966 3055.651123 207.113098 228.898712 208.097198 2238.047119 218.154358 54.113403 219.115784 35.959354 219.184998 172.677414 220.171097 30.015371 234.113739 168.78714 237.196976 296.950043 241.100616 1024.340088 241.156647 58.279408 245.165115 3168.770264 245.18161 22.955093 261.159485 1478.518555 263.174744 1867.509033 281.184448 114.242798 293.202332 85.74691 307.162964 87.127266 336.136078 61.696869 351.226685 1456.875 358.170166 80.129135 362.115906 65.934074 374.193573 42.009811 392.202515 468.351227 393.20816 42.954506 418.180542 593.51001 END IONS BEGIN IONS TITLE=CCMSLIB00016271000 PEPMASS=493.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OC1C(COC(=O)C(C)(C)C)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(C)C INCHI=InChI=1S/C23H32N4O8/c1-12(2)18(28)33-16-14(10-32-20(30)22(5,6)7)35-23(11-24,17(16)34-19(29)13(3)4)27-9-8-15(25)26-21(27)31/h8-9,12-14,16-17H,10H2,1-7H3,(H2,25,26,31) INCHIAUX=YJALTZHLOHZZAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271000 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271000 SCANS=7213 35.468971 74.259804 38.016941 45.216133 39.019897 53.714787 39.023331 392.440735 41.03875 1962.555176 43.054523 4307.035645 43.060757 54.638622 52.018547 74.458977 57.069897 7990.472656 57.079082 66.17701 58.382015 52.290962 67.017815 1657.206787 69.044525 622.403992 71.048935 1194.009033 81.070694 156.856628 85.028336 92.79702 89.059669 89.705345 94.028275 116.925682 94.039864 884.420471 95.023605 1899.788574 95.02919 146.181839 109.064407 148.977203 112.015121 59.841106 112.028992 108.103767 112.035606 31.652323 112.050491 76839.46875 112.063339 658.78656 112.237511 14.091779 112.358231 119.149429 112.364967 71.396797 112.460777 12.089599 112.488243 15.689276 112.520439 19.847467 112.547905 12.416678 112.594337 15.55835 112.611542 10.848709 112.744263 21.241823 112.800774 23.390341 112.884018 10.877109 112.893745 27.166023 112.927681 14.805192 112.965157 18.524374 113.018547 40.020199 113.02359 48.873726 113.028603 23.179277 113.046989 705.921936 113.086037 19.920513 113.713898 26.348799 122.003052 25.430897 122.023743 10000.557617 122.031273 217.03363 122.062569 131.731689 122.871124 16.240816 123.031784 76.384987 136.038864 294.546143 138.422318 14.486375 164.070938 2490.100342 192.065994 261.809601 206.080658 388.114075 210.073929 81.610268 224.089066 59.023056 280.121307 37.577599 382.172791 34.966164 382.187195 352.265259 383.189697 125.431129 END IONS BEGIN IONS TITLE=CCMSLIB00016271001 PEPMASS=515.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OC1C(COC(=O)C(C)(C)C)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(C)C INCHI=InChI=1S/C23H32N4O8/c1-12(2)18(28)33-16-14(10-32-20(30)22(5,6)7)35-23(11-24,17(16)34-19(29)13(3)4)27-9-8-15(25)26-21(27)31/h8-9,12-14,16-17H,10H2,1-7H3,(H2,25,26,31) INCHIAUX=YJALTZHLOHZZAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271001 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271001 SCANS=7214 112.049637 115.608551 134.032394 1126.180908 445.193359 86.386505 488.202026 150.274689 515.209167 333.470032 END IONS BEGIN IONS TITLE=CCMSLIB00016271002 PEPMASS=514.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-8165 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC(C(=O)N1N=CCC1C(=O)NCc1c(-n2cnnn2)ccc(Cl)c1)c1ccc(F)cc1 INCHI=InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34) INCHIAUX=YUHNXUAATAMVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271002 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271002 SCANS=7215 44.049984 786.858521 54.034218 233.111618 55.018318 242.249847 56.049042 168.892227 57.032997 252.575058 69.044647 5427.918457 69.053085 167.300125 77.038033 106.140091 80.036957 579.482788 81.044594 1618.60144 82.028732 1821.442505 83.0597 98.059853 84.04377 299.5914 93.04348 151.557068 94.029053 148.308441 94.05217 217.702179 95.029427 356.480347 96.055443 374.394745 97.03891 345.200073 97.044205 601.76593 99.055801 326.369598 102.03286 306.284088 107.025383 174.177063 108.036354 233.64476 109.044914 4700.572266 111.001457 205.383759 113.039093 109.960724 117.057663 466.176208 119.022873 98.121246 121.046127 1324.590454 122.040146 2904.064453 123.023712 471.071136 123.035896 526.650269 123.060516 270.320465 124.055595 6339.895996 125.01519 146.001099 125.040413 715.983398 125.055519 89.48275 127.0522 150.930878 129.043961 164.499603 130.0392 308.144806 130.065506 158.560928 132.068359 280.124847 133.045364 490.235352 135.047302 356.758728 136.030746 189.058609 136.056244 1586.646118 137.041122 702.526123 138.010986 1043.47998 138.035141 188.336182 140.006897 206.139923 140.025406 2099.592041 142.020935 243.641388 148.055359 983.5177 149.039352 543.305359 150.010712 1823.261841 150.035217 5975.926758 150.044525 188.59343 152.050949 2654.078613 155.060272 370.221527 157.073242 267.24585 160.056488 314.155548 161.03952 140.527954 162.034607 819.537781 164.047028 250.518402 165.021255 22087.109375 165.036972 209.589432 166.004288 196.907532 167.018539 3475.135254 167.037277 1368.165771 169.034332 260.929474 174.05867 80.690956 175.065979 4948.155273 176.050278 808.986572 178.066559 1855.754395 180.032562 931.428406 182.022018 78.311996 182.031219 110.665726 182.048126 2180.955566 184.043869 202.699936 185.069717 162.820541 186.057419 328.771088 187.067276 1064.338867 188.051376 2013.427979 193.075012 74.361404 194.048492 86.726837 202.051544 71.29998 202.077606 230.880981 202.085022 136.518036 203.036163 89.264381 203.061447 10756.5625 204.049896 125.440811 204.092651 79.39045 205.038437 145.62558 205.077606 3395.76709 208.028122 226.454651 211.080612 206.072449 214.029953 112.742851 218.047745 1201.076172 219.043549 176.883682 220.027435 942.446899 220.045486 346.429504 220.088425 1016.991821 230.072571 168.659943 231.056244 2014.601685 232.033813 157.820114 233.060928 250.164307 234.043915 251.234604 235.072479 80.208 237.085083 85.165428 245.084747 97.042793 246.04631 1429.901367 246.064377 71.183182 247.077957 123.118126 248.044342 351.898743 248.083008 2933.11792 259.04248 148.742599 261.055603 639.568848 263.050568 159.751541 271.043732 346.265808 273.059082 3362.86792 274.044556 177.796066 287.039612 183.335754 288.071014 1208.628174 289.045685 97.182968 289.05719 100.723236 290.063782 376.698914 299.037292 189.677612 299.06131 127.528168 314.050201 172.901169 343.088715 125.652626 350.049225 78.88192 367.075409 165.470627 383.073639 235.985825 385.097015 88.593445 385.109741 183.327271 386.097565 142.374863 395.072662 88.644279 396.073456 78.383621 END IONS BEGIN IONS TITLE=CCMSLIB00016271003 PEPMASS=616.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Trametinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1 INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34) INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271003 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271003 SCANS=7216 84.043579 102.809166 181.082718 84.1717 185.068069 78.427338 223.095337 28.939852 226.095337 213.125137 254.09407 659.347961 272.102905 116.720253 296.101868 262.993286 337.127502 412.401093 459.995087 537.859558 489.023132 188.164291 490.029144 423.977173 491.0383 2658.279541 516.042419 67.597542 531.064758 202.417587 533.051453 260.204315 543.034607 134.889587 546.031555 144.349792 546.044128 159.586304 559.028564 374.286377 616.083984 9007.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016271004 PEPMASS=403.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=914496-19-8 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C#N)cc(C)c1Oc1c2cc[nH]c2nc(Nc2ccc(C#N)cc2)n1 INCHI=InChI=1S/C22H16N6O/c1-13-9-16(12-24)10-14(2)19(13)29-21-18-7-8-25-20(18)27-22(28-21)26-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H2,25,26,27,28) INCHIAUX=PFGKQRWHIVJCSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271004 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271004 SCANS=7217 22.497751 11.0 31.322382 11.0 43.055798 94.0 109.100952 95.0 122.070717 87.0 146.550537 11.0 228.436493 11.0 233.631088 11.0 251.096039 127.0 280.637573 11.0 315.228394 100.0 321.82959 11.0 360.847687 11.0 393.614227 11.0 395.823456 11.0 402.289734 104.0 403.273193 88.0 404.245209 70.0 444.174713 11.0 451.780457 11.0 473.329834 12.0 517.605957 11.0 528.583374 11.0 550.824768 11.0 552.743225 21.0 570.264404 11.0 584.742493 148.0 650.40033 11.0 699.087769 11.0 817.644775 11.0 949.679443 11.0 1012.502625 11.0 1037.685181 11.0 1273.333862 20.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271005 PEPMASS=388.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=flurazepam [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2 INCHI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3 INCHIAUX=SAADBVWGJQAEFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271005 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271005 SCANS=7218 44.050243 415.796936 63.023098 88.334236 72.081024 1729.856567 74.096313 111.028084 86.097008 398.862457 89.03933 322.650696 89.048424 81.819862 98.998978 139.394226 100.112022 5933.266113 100.120163 43.408638 100.124542 93.583069 100.815987 16.799679 103.053947 228.474106 109.044487 4305.762695 109.05162 143.408554 110.998718 150.503616 115.086502 228.783081 117.142395 41.823399 122.039421 359.702332 123.023682 468.626923 125.015465 1627.653687 130.064957 1212.469604 131.084976 52.699886 134.04007 3380.680176 134.050079 66.575058 138.009628 338.545502 139.002075 40.790142 143.118225 245.021164 144.044769 127.513977 150.009369 523.364929 162.008682 63.824917 162.034805 361.197388 163.005142 118.385376 164.025223 312.683838 166.021881 86.970886 166.040756 742.794373 176.026764 157.881088 179.036896 46.544991 184.06781 332.937225 191.037491 134.28334 193.032822 77.114586 194.034027 52.87788 194.040588 64.469269 209.063873 178.431 209.074554 92.934044 211.078949 66.454697 214.042877 71.399307 217.022476 103.840179 224.084137 236.658997 225.094269 658.572815 236.073181 162.429764 237.096054 67.505203 244.035355 388.111816 246.026932 54.633469 252.109512 122.142181 253.087677 241.89534 258.047638 285.783386 260.062469 1038.795898 262.061005 237.553543 271.042267 402.870544 272.027161 677.800049 272.062042 254.36731 273.039551 227.845352 280.099976 122.637657 282.121338 66.806496 285.059326 180.145584 287.050476 1140.775024 287.074524 520.162781 288.058502 5416.534668 290.069977 240.626083 295.064667 169.873169 315.021576 100.568634 315.047699 60.009712 315.069611 41611.675781 315.091248 313.128235 316.882965 21.768291 316.954071 11.66145 317.084717 2835.872803 317.557983 33.585659 318.096466 37.684364 329.121765 52.073181 388.159637 440.175232 END IONS BEGIN IONS TITLE=CCMSLIB00016271006 PEPMASS=322.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=gabexate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1 INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19) INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271006 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271006 SCANS=7219 21.696796 14.826235 22.664785 20.328032 25.474499 16.237623 28.29435 25.889641 33.551479 30.502321 37.007244 136.346817 38.016933 57.605942 39.023403 862.213623 39.025776 59.551323 41.038929 1516.479492 41.043549 64.662811 42.0341 83.545593 42.966427 26.951248 43.019405 58.92094 43.029453 1259.175781 43.034588 18.857439 43.054516 71.801903 43.805141 16.915417 44.013771 161.181213 49.149487 21.935438 53.002861 14.139125 54.033974 177.403137 55.017956 676.2229 55.030792 68.290924 55.054226 1270.970581 55.061966 13.951208 56.050682 51.720295 59.047989 103.186523 60.055752 919.816223 61.040234 78.209625 63.02599 16.030254 65.039345 229.941498 67.053986 431.617065 68.01355 225.041275 68.050125 173.697754 69.06987 7360.537598 69.076721 118.191597 69.080956 23.966883 69.613808 11.398745 70.065201 117.835754 73.063576 375.291748 75.022942 148.540253 77.038689 1910.419434 77.049469 58.575226 77.776321 41.615891 79.054184 2276.733643 81.056992 203.58252 84.081223 370.145203 85.039108 1124.399048 86.07106 324.605072 86.082138 47.579662 86.096413 170.490311 93.033981 210.500534 94.064972 471.369171 95.049057 3055.512695 95.056946 101.850548 95.060585 28.708509 96.080635 5911.684082 96.091049 31.001352 97.040337 23.482691 97.064659 550.69165 97.076302 36.990036 100.087486 80.101799 103.017776 240.889771 104.049377 24.455498 105.046432 45.828922 105.075981 17.909359 107.047333 51.295135 111.040192 33.168739 111.091988 270.535065 111.103516 28.951181 112.075417 166.062439 114.091438 4144.416992 114.099541 94.028587 114.103874 21.952448 121.028458 5632.516113 121.039261 230.679779 121.075722 54.695526 121.102974 12.393771 122.059608 148.963409 123.079704 166.654861 132.995621 21.298922 139.038879 1303.180908 139.049438 47.428711 139.086639 682.32666 151.040588 64.639824 156.11235 402.165527 167.071106 877.291138 179.070679 70.524551 191.106201 33.357372 193.085693 36.772598 217.085846 50.993774 259.106842 347.349426 263.128143 41.301331 280.149933 32.873932 294.144775 1776.619873 294.163757 52.755482 295.155182 35.595554 322.17627 4368.077148 322.193359 30.229263 322.203308 43.083443 323.695068 11.172919 END IONS BEGIN IONS TITLE=CCMSLIB00016271007 PEPMASS=501.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Rilematovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2 INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3 INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271007 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271007 SCANS=7220 41.039177 114.634361 57.033646 515.96344 62.98975 341.63031 65.006111 683.480408 85.010406 165.642349 121.031593 5584.564453 121.044678 95.027496 123.028015 118.125328 142.065201 65.06382 154.063156 135.456543 164.025513 123.266655 168.080078 450.82312 169.088608 1151.537598 170.096436 1688.459229 177.033295 124.528717 178.041611 553.838806 179.035614 65.112747 180.037201 145.409012 204.057312 1330.724121 205.06488 2412.708008 206.053986 96.358299 207.061996 531.687988 284.050812 25885.992188 284.067688 37.209457 284.078583 56.021996 286.047668 5199.472656 287.174286 16.487209 502.095795 69.132477 END IONS BEGIN IONS TITLE=CCMSLIB00016271008 PEPMASS=632.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1 INCHI=InChI=1S/C35H29N5O7/c36-21-35(28-17-16-26-33(37)38-22-39-40(26)28)32(46-30(42)19-24-12-6-2-7-13-24)31(45-29(41)18-23-10-4-1-5-11-23)27(47-35)20-44-34(43)25-14-8-3-9-15-25/h1-17,22,27,31-32H,18-20H2,(H2,37,38,39) INCHIAUX=ARXQPOAOEMTHJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271008 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271008 SCANS=7221 51.022919 237.214661 65.039139 451.727051 67.017532 368.753052 77.038422 6337.102539 77.044289 243.012085 79.053757 100.064285 85.027786 112.478485 90.981606 60.557945 91.014801 114.15889 91.024284 83.972023 91.054436 67747.585938 91.065796 1607.968872 91.331268 214.14856 91.337082 168.726151 91.720955 31.98447 91.751953 27.674511 95.0495 335.389313 105.03392 60545.128906 105.045593 1379.769287 105.12513 38.815693 105.330696 105.664093 105.337051 93.174629 105.609482 34.339344 107.083435 59.900311 117.070259 56.925087 119.024292 251.683319 119.049843 262.1586 122.023499 246.07074 123.044189 197.569351 130.036499 52.602936 132.046051 143.206451 134.05751 242.971298 135.066818 1266.128662 147.066544 2490.140869 156.053101 106.421432 157.066696 160.622726 159.067001 259.14743 161.046082 7849.461426 161.081955 95.094444 162.041962 300.914337 170.057678 99.897896 172.061615 2100.059082 173.082596 334.430389 174.077911 628.704285 174.087906 208.646469 175.049469 53.513603 175.061279 1871.500122 177.053833 1098.342773 179.055664 183.027115 181.098999 99.35746 184.073837 244.485977 186.076019 607.458252 186.09111 45.688515 187.061279 124.36908 188.057785 408.037292 189.07579 107.544563 191.055054 150.811508 191.069305 191.325439 197.069977 152.226486 200.056641 1524.413452 200.077164 72.09034 201.043549 51.446785 201.078079 793.748291 202.072159 15435.777344 202.089249 39.157055 202.999496 32.966301 203.440704 24.019829 210.075745 225.448547 211.063583 159.697845 212.069885 194.697708 213.063492 244.951141 213.075607 197.819916 214.072357 871.496765 217.071625 1576.578247 225.113647 100.920998 226.071396 170.27449 228.089294 1107.593018 229.05162 78.538605 229.072235 14305.369141 231.308289 27.949186 232.082275 143.518356 238.073792 1526.070068 239.087997 53.410122 244.083252 135.693161 256.083405 4780.943848 257.065094 170.041077 274.092255 317.300873 275.09259 103.064301 278.095581 99.029625 278.104126 165.680374 290.100372 54.983242 292.118896 685.954773 320.113495 862.694214 333.089905 121.53154 333.1008 184.543732 335.108795 87.812286 346.133789 149.421967 347.098145 40.366268 347.114502 2122.318848 348.111115 126.07917 351.113129 117.720421 360.10907 541.694214 369.118347 241.215958 374.12558 185.72142 378.120178 5012.048828 378.141754 107.054169 379.110168 185.621796 383.137665 108.575294 392.13797 277.552948 393.137573 140.394333 396.121368 102.238564 396.134674 414.735535 468.167755 176.733612 469.154663 102.677002 487.167206 119.492981 488.163544 160.263702 496.163696 453.462799 510.179504 536.322571 514.170227 759.48114 605.202637 74.72229 632.213562 182.446442 633.218506 158.490417 633.394653 38.19173 END IONS BEGIN IONS TITLE=CCMSLIB00016271009 PEPMASS=447.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=RWJ-56423 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)N1CC(O)CC1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1 INCHI=InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23) INCHIAUX=VXDAVYUFYPFGDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271009 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271009 SCANS=7222 20.17444 107.0 29.64575 124.0 36.217026 133.0 41.038788 140.0 43.029377 116.0 51.420326 109.0 52.739628 131.0 52.749893 112.0 55.018692 114.0 56.049828 171.0 58.065285 997.0 59.745724 133.0 59.975391 144.0 60.044743 122.0 60.055695 241.0 66.052826 127.0 66.95195 132.0 67.632217 145.0 68.049683 4055.0 68.054878 191.0 69.04612 146.0 69.499725 134.0 70.065338 2202.0 75.969116 112.0 78.034958 189.0 81.97525 151.0 82.182999 135.0 85.071243 120.0 85.104561 131.0 86.060402 80960.0 86.071655 1044.0 87.057175 119.0 87.767891 176.0 91.180313 116.0 98.060219 183.0 110.060196 118.0 110.071129 182.0 112.086792 1452.0 123.054672 579.0 125.077911 114.0 125.083176 264.0 127.099953 193.0 128.060379 108.0 128.070633 29081.0 128.078217 416.497437 136.021744 2072.0 138.077759 124.0 139.096527 118.0 140.081406 939.451782 148.020798 955.0 148.034286 108.0 156.065231 9082.0 157.111603 154.0 166.098328 126.0 173.017578 156.0 173.094254 184.0 174.105011 171.0 181.385239 108.0 187.042587 126.0 188.052048 334.0 193.094421 147.0 200.039291 124.0 210.127182 160.0 215.064087 1374.535889 221.131027 152.0 228.055603 127.0 231.080673 168.0 232.090576 454.400635 233.074219 2148.411865 235.069443 140.0 235.11824 175.0 240.06131 109.0 241.809647 108.0 243.060791 241.0 244.061798 304.0 257.085968 591.580017 258.061401 150.0 258.071198 355.0 275.095673 4678.494141 277.087891 162.0 277.132324 115.0 284.171631 464.304535 285.074005 206.0 285.081512 284.576019 286.058777 121.0 294.155334 121.0 295.160461 193.0 300.11496 111.0 302.112366 129.0 311.091034 148.0 312.089661 134.0 312.165863 1346.0 313.174316 222.165161 319.101227 135.0 324.075165 106.0 324.114624 153.0 326.097076 112.0 326.139618 107.0 326.15097 133.0 335.089447 184.0 337.081909 157.0 338.098511 133.0 348.129028 232.0 353.108154 135.776611 366.135681 325.284332 366.145203 200.715652 369.141937 535.0 370.106232 135.0 370.120514 610.658447 370.132904 234.341583 387.150146 1173.702515 394.133789 551.0 411.148499 248.0 411.163208 407.0 412.142578 845.290283 413.128479 235.0 414.122284 138.684006 429.173523 772.78125 430.154236 613.481262 447.181305 5927.063965 866.612183 108.0 1141.890991 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271010 PEPMASS=416.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1 INCHI=InChI=1S/C20H25N5O5/c1-19(7-3-2-4-8-19)18(28)29-9-13-15(26)16(27)20(10-21,30-13)14-6-5-12-17(22)23-11-24-25(12)14/h5-6,11,13,15-16,26-27H,2-4,7-9H2,1H3,(H2,22,23,24) INCHIAUX=UPNGKWSENRIBEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271010 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271010 SCANS=7223 43.018593 482.402069 43.029938 105.663918 45.045029 258.743683 55.054501 6874.765625 55.061996 108.489128 57.033085 56.382622 69.069908 708.445862 81.06955 63.673939 85.028412 355.409607 90.033646 49.15601 92.037216 275.321655 92.049393 87.225647 97.101212 10436.428711 103.0308 124.191017 104.035698 364.313385 117.032349 128.213989 117.044601 101.841827 119.023415 547.69519 120.056015 76.58226 125.096794 89.683716 130.039902 608.555786 133.050964 96.592987 134.058563 1182.102295 134.064362 19.231384 136.050949 132.308609 136.073059 43.447384 143.10704 282.501801 144.056763 88.420059 145.048447 186.024139 146.034592 217.875534 147.066635 9757.365234 147.080627 60.352028 148.051331 101.633171 157.046814 62.976784 159.066254 269.995148 161.045624 395.48526 163.060989 1206.918335 172.062042 1676.331055 173.082169 274.227539 175.061295 5359.753418 176.056412 44.429089 177.07814 165.811539 186.07753 203.299133 188.056625 797.535767 189.065735 197.674881 190.07399 65.873413 191.055191 167.062592 193.072006 77.762283 200.060181 78.751152 201.077133 95.206543 202.072433 12530.264648 202.089157 125.631233 203.065063 47.369907 203.15683 12.049934 214.075058 101.964661 217.070084 177.571976 219.087769 153.031036 229.072495 347.140686 232.081619 42.57859 247.082397 332.454895 256.082764 93.62925 265.092529 500.896667 266.898224 26.111414 274.095032 52.682491 292.104736 230.643829 416.192322 1241.853394 END IONS BEGIN IONS TITLE=CCMSLIB00016271011 PEPMASS=472.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06873600 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21 INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25) INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271011 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271011 SCANS=7224 53.03809 81.409554 55.054253 296.070099 56.048141 128.50824 66.046448 72.597549 67.054794 138.673126 68.051025 94.533478 78.986046 155.281601 79.054474 1147.278809 80.999992 97.808937 81.069862 7789.452148 81.081429 81.136848 82.064926 1469.194214 83.063469 27.638393 83.072601 930.810791 83.07959 43.836544 84.080605 10159.371094 84.091972 67.027557 99.096764 57.448788 108.011238 2639.66626 108.021248 66.8022 160.042374 67.376396 162.05835 3876.57959 164.052643 58.891785 193.052673 839.986633 193.068237 33.892838 213.057739 719.407776 271.032684 87.168213 354.103241 11484.955078 354.12088 96.617096 354.164856 19.236776 354.934143 23.161419 355.119019 194.839874 355.297791 22.110542 374.082336 20.1999 374.110016 10723.182617 374.129547 171.223007 374.886505 22.635223 375.937378 10.934467 434.166626 414.069122 454.171753 2571.004395 454.201233 28.976427 END IONS BEGIN IONS TITLE=CCMSLIB00016271012 PEPMASS=373.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O INCHI=InChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24) INCHIAUX=SUMBYSQHWGEDRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271012 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271012 SCANS=7225 24.422367 19.615204 41.038658 129.766617 43.053989 403.192444 55.018921 233.66539 57.070446 185.755249 70.029556 124.428291 73.027573 40.138863 85.10202 224.508026 85.109367 37.935677 96.008568 71.074432 111.043892 60.421368 113.034233 677.235168 113.096695 232.785172 153.057266 27.919958 END IONS BEGIN IONS TITLE=CCMSLIB00016271014 PEPMASS=507.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Bemcentinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2 INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36) INCHIAUX=KXMZDGSRSGHMMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271014 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271014 SCANS=7227 72.081238 502.353882 96.054924 49.833649 115.054398 62.953716 130.065674 78.250816 131.084869 128.720215 142.06395 31.664658 143.072647 191.113403 143.085144 39.602577 154.07785 62.999893 155.086151 229.615723 158.089691 66.227234 158.09729 337.699005 158.10527 18.203123 160.113998 50.851974 168.071091 39.210697 168.081818 29.965879 183.091385 94.13414 211.110016 28.182625 212.118317 150.975235 237.118042 41.122787 252.123856 98.411316 394.203827 82.728226 408.190063 168.920181 408.195831 111.152687 436.224426 4888.903809 436.247772 30.185934 437.215485 46.634457 507.298615 1917.688843 508.285278 55.018139 508.317627 11.525684 END IONS BEGIN IONS TITLE=CCMSLIB00016271015 PEPMASS=366.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Cpi-0610 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O INCHI=InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25) INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271015 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271015 SCANS=7229 75.022888 78.947128 115.054047 1315.261597 129.045425 60.422489 140.048386 281.90979 176.064972 75.183311 186.091568 36.756031 191.074402 64.444611 203.073349 397.22641 211.031433 103.091011 212.069687 110.842094 217.08873 201.386032 226.041122 69.9543 227.053879 132.075211 229.076065 129.099243 237.046082 36.882206 238.037323 178.772232 238.043716 47.476933 242.060028 268.088348 245.08168 91.259834 252.057236 1123.214478 253.066589 228.218109 254.037857 66.163033 254.046158 70.395203 254.073868 239.548279 267.040253 98.53688 272.095123 81.620872 279.068665 936.135437 280.052704 315.658173 281.085388 81.989365 282.04776 122.621094 282.067169 323.217896 292.056152 93.616661 305.085327 106.388702 306.07431 125.973198 307.049652 303.717834 307.063629 16163.928711 307.085022 60.267513 307.107574 10.220663 308.047028 591.381592 321.08017 195.1539 349.06308 221.252167 349.075439 363.547333 366.100555 282.148224 END IONS BEGIN IONS TITLE=CCMSLIB00016271016 PEPMASS=536.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-8165 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(=O)OC(C(=O)N1N=CCC1C(=O)NCc1c(-n2cnnn2)ccc(Cl)c1)c1ccc(F)cc1 INCHI=InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34) INCHIAUX=YUHNXUAATAMVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271016 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271016 SCANS=7230 69.045082 359.814636 81.04612 126.997574 82.029053 56.527512 84.042946 59.528751 91.026894 161.447327 97.039513 62.89925 109.043709 149.736938 121.044617 47.248127 122.038506 32.620567 124.05648 522.407043 136.056656 155.078461 138.011993 41.808201 148.052094 23.140089 150.036011 16.293388 165.021423 961.143188 165.034027 32.849957 167.016464 261.758759 175.066055 151.566467 188.04921 43.463806 203.061508 151.711243 205.077927 130.834579 220.088333 347.433044 227.059753 24.89543 231.016479 39.232044 233.058868 31.920706 246.047592 116.350563 248.081329 194.934006 271.064697 40.210735 273.056732 80.536682 273.062683 75.587189 288.071472 189.383926 300.032104 34.833282 344.096283 49.893009 369.087616 52.66935 384.100647 131.582306 407.0672 53.432575 432.090027 60.316654 434.077759 21.265274 436.096283 25.872192 481.099792 47.726688 508.116852 452.221649 534.368347 19.525057 535.34314 24.868977 END IONS BEGIN IONS TITLE=CCMSLIB00016271017 PEPMASS=586.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c2c(N)ncnn2c(C2(C#N)OC(COCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1 INCHI=InChI=1S/C35H31N5O4/c1-2-28-18-30(40-31(28)34(37)38-24-39-40)35(23-36)33(43-21-27-16-10-5-11-17-27)32(42-20-26-14-8-4-9-15-26)29(44-35)22-41-19-25-12-6-3-7-13-25/h1,3-18,24,29,32-33H,19-22H2,(H2,37,38,39) INCHIAUX=GOKNLEPZBASECR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271017 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271017 SCANS=7231 43.029377 118.959244 65.038071 320.705414 91.054344 23070.617188 91.068382 158.94986 91.534859 20.404383 105.072411 94.579933 117.045135 95.310341 130.038239 387.586151 142.040298 632.529053 143.022125 441.423431 144.05687 149.711578 154.040863 413.921631 157.050217 530.57373 158.034714 421.689575 158.059662 969.379395 160.050842 473.674042 169.049515 138.003159 170.060104 411.699127 176.04184 96.702194 181.099274 188.987473 185.045334 1223.461182 187.061371 892.90918 196.061768 723.002686 197.043976 105.727257 197.068985 766.307739 199.055084 83.510956 202.060516 101.97493 211.047409 162.31665 212.056549 23977.478516 212.072815 131.532944 212.084885 66.742943 212.097458 120.623833 213.622589 23.322876 224.056519 156.800919 238.072433 133.539185 240.064011 420.00531 248.103897 179.556305 249.11377 682.238342 250.097855 147.990616 253.070831 141.021912 259.097809 209.338562 261.112061 63.106575 275.095642 105.379318 277.110443 458.391846 286.107941 307.169312 287.124573 124.172394 288.124908 80.893425 289.107666 146.326035 302.100098 64.253906 305.104187 233.108719 315.112701 706.968201 317.105652 119.724106 321.135712 82.134796 333.13327 82.567398 346.129333 1220.230591 347.139862 125.275894 361.131134 321.878723 376.132568 85.216301 404.135834 698.950378 406.162994 137.965546 451.176483 151.23822 469.188751 177.544098 494.176971 71.18808 559.231689 125.52034 586.245178 29928.902344 586.27533 176.881653 587.228333 681.288025 588.178406 55.824451 588.277832 176.219452 588.456543 36.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271018 PEPMASS=385.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Artesunate [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21) INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271018 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271018 SCANS=7232 80.947556 26.835381 121.061882 38.657093 123.039108 55.515182 137.05722 30.694845 179.065826 11.357293 179.103745 12.608381 180.108582 10.565968 181.084991 24.306293 183.062592 36.120079 197.07901 32.993114 223.092117 18.247551 225.072632 26.210264 255.12059 14.109698 255.12529 18.32679 256.122192 22.67959 267.119598 16.60424 383.271698 20.01194 384.207001 22.343042 END IONS BEGIN IONS TITLE=CCMSLIB00016271019 PEPMASS=444.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selinexor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1nccnc1 INCHI=InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31) INCHIAUX=DEVSOMFAQLZNKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271019 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271019 SCANS=7233 40.018444 561.940491 53.002541 1839.217041 67.029861 186.640549 68.013107 1075.694092 79.030128 91.14653 81.044716 386.50293 84.053444 55.630508 94.039871 400.827942 95.025009 174.114029 95.063049 33.187016 96.055611 78.723289 110.05867 403.008392 111.066353 1477.067139 163.061569 239.721329 282.04538 622.431946 307.030457 443.027649 334.040771 3770.930664 334.058228 60.630184 334.067657 51.072063 END IONS BEGIN IONS TITLE=CCMSLIB00016271020 PEPMASS=291.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL2016760 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O INCHI=InChI=1S/C13H14N4O4/c1-2-13(11(20)10(19)8(5-18)21-13)9-4-3-7-12(14)15-6-16-17(7)9/h1,3-4,6,8,10-11,18-20H,5H2,(H2,14,15,16) INCHIAUX=AOBXNRJISYWUOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271020 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271020 SCANS=7234 53.039062 73.333244 55.017921 412.225922 66.034203 198.451172 76.030464 116.15921 80.013916 88.778313 80.049866 84.634476 82.026413 19.573101 90.034065 127.863289 91.028862 74.429077 92.049377 161.814743 93.044868 194.926514 104.048813 76.639282 105.04393 173.397736 108.055382 167.127899 117.045166 197.192032 119.024872 331.665405 119.062035 63.90274 120.056366 127.223114 130.040787 80.537964 131.062164 78.599686 134.056259 136.184113 135.066772 955.355164 144.055939 102.587219 147.055374 140.285294 159.066071 108.708313 172.050751 61.294674 172.071167 63.877354 173.07991 191.796631 189.076584 3913.559814 195.070541 33.285236 231.08345 50.260078 291.106873 96.050148 END IONS BEGIN IONS TITLE=CCMSLIB00016271021 PEPMASS=377.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21 INCHI=InChI=1S/C17H24N6O4/c1-7(2)12(18)16(26)27-5-9-8(3)10(4-11(9)24)23-6-20-13-14(23)21-17(19)22-15(13)25/h6-7,9-12,24H,3-5,18H2,1-2H3,(H3,19,21,22,25) INCHIAUX=XXARVXJOLUVPJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271021 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271021 SCANS=7235 43.017635 208.485184 53.03931 397.711243 54.033878 16.485178 55.054562 1824.223877 65.03862 701.944519 72.080772 6808.906738 79.053581 1340.852661 81.07016 2940.05249 81.077545 96.400024 84.080208 264.337067 85.065407 98.474075 91.054291 16657.714844 91.065926 310.281677 97.064484 255.614853 106.06646 95.91851 109.052155 619.922363 109.064781 1319.678101 109.073898 48.492619 110.034958 3496.657471 111.029625 104.555565 118.083374 121.514824 130.087402 178.007324 134.046829 273.144318 135.029846 9637.27832 135.118195 74.81115 152.045303 108.03331 152.056854 28046.835938 152.068893 204.27034 198.148331 2357.930176 242.104355 273.800049 260.113861 453.524872 278.123566 538.821838 377.184235 141.389908 377.197662 402.249756 556.31842 10.618519 END IONS BEGIN IONS TITLE=CCMSLIB00016271022 PEPMASS=438.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=219923-05-4 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1c-2ccc(OP(=O)(O)O)c1 INCHI=InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25) INCHIAUX=UGBMEXLBFDAOGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271022 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271022 SCANS=7236 162.0634 35.251999 179.084747 60.886372 207.082916 110.027184 210.069229 49.574356 221.05986 93.789032 235.075531 124.322701 237.089859 157.869705 249.092545 71.963799 250.100159 206.759552 251.110168 76.980606 266.092987 269.862701 267.10144 271.128876 271.095367 80.482178 281.110443 113.579071 281.116211 747.546753 299.135986 26.650656 305.057007 240.743195 315.045044 84.436302 317.057037 112.528656 319.063171 68.870354 319.072632 202.730164 321.053192 97.815887 332.044037 118.537315 333.052368 333.610535 335.021301 30.804167 336.034332 70.576271 336.044434 175.691345 338.055328 37.944576 347.065735 276.511658 348.063568 77.409012 348.075256 3842.806885 349.037201 160.870483 349.048431 258.712799 349.085358 193.151199 351.063263 1675.466675 351.377899 16.359629 364.070679 1305.99231 379.093536 1189.162842 END IONS BEGIN IONS TITLE=CCMSLIB00016271023 PEPMASS=307.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ruxolitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1 INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21) INCHIAUX=HFNKQEVNSGCOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271023 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271023 SCANS=7237 24.778221 22.904499 43.745712 66.296616 51.023197 91.617943 54.033863 679.018616 54.042126 17.443382 55.053623 31.802868 66.034378 149.656479 67.04306 152.586411 67.053841 29.863676 69.044395 808.552429 77.038727 318.048431 77.047493 112.33947 79.041573 79.186333 79.053925 1097.875244 79.063103 57.38588 80.049736 530.912231 81.069473 2421.686279 91.030678 229.457336 93.04483 3986.173584 93.054016 163.031464 94.040421 315.953003 94.063698 212.483841 95.085197 195.260818 102.034004 80.250687 103.054153 96.394852 104.049637 1356.979492 105.044746 3353.127197 105.06955 218.027847 114.03569 114.342499 117.044525 279.904266 118.039703 3712.343506 118.052834 822.356812 122.096497 671.005493 129.045059 650.318542 130.039673 72.517578 131.047989 80.863197 131.060181 5597.830078 131.072006 71.458305 132.061523 283.247894 133.052414 151.006332 141.045975 603.73999 142.039597 233.126389 144.05574 491.014984 156.055313 135.93132 157.063507 4022.105225 159.066177 5950.509766 171.071289 59.180248 185.069031 68.684265 186.077377 42765.644531 186.103363 62.685902 186.473587 82.273613 186.774719 27.989466 187.069672 61.335136 198.077347 2316.001953 199.088989 112.649704 266.140106 373.16983 307.166718 17714.439453 307.188354 298.037659 308.31073 16.177189 END IONS BEGIN IONS TITLE=CCMSLIB00016271024 PEPMASS=371.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Branebrutinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CC(=O)NC1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1 INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26) INCHIAUX=VJPPLCNBDLZIFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271024 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271024 SCANS=7238 39.02367 71.306015 41.039478 67.97229 56.049385 71.07296 67.017799 3819.046631 80.049561 230.642502 82.06205 12.831188 84.044304 130.488235 84.080688 4279.706543 94.067238 57.502579 108.043816 73.903465 123.100632 92.795837 133.04483 90.598579 142.061966 62.592983 150.091202 3627.919678 150.098648 135.447632 160.055817 296.599731 174.071777 87.30217 187.063583 78.994743 201.081787 13.212312 202.089722 36.29105 202.10463 48.135601 203.056656 56.071697 204.070663 150.597046 215.060928 31.232546 215.098114 61.504288 216.119431 83.941078 217.077667 265.713318 221.092209 32.215504 223.124283 17.626566 224.123489 12.251312 227.095245 20.920599 228.104034 178.503708 230.099152 30.069988 233.06485 32.597885 234.103592 66.35067 243.094711 31.444864 243.127625 624.643616 245.150223 57.987 247.111511 32.625301 251.112137 11.283003 251.119751 50.342033 256.101929 29.770279 260.111359 47.647095 269.107452 41.642017 271.124542 2347.980957 271.142151 37.951229 288.150299 3860.996338 334.15744 32.083397 354.161743 1758.514282 END IONS BEGIN IONS TITLE=CCMSLIB00016271025 PEPMASS=379.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GLPG1205 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1nc(OCC2COCCO2)cc2-c3c(cc(C#CC4CC4)cc3)CCn21 INCHI=InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2 INCHIAUX=IRBAWVGZNJIROV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271025 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271025 SCANS=7239 39.023258 129.413101 43.018181 149.130661 43.055435 111.748856 44.978043 18.942225 45.033619 3853.66626 45.04158 101.566078 45.57737 14.392497 57.033646 5642.794434 57.040684 179.34523 59.049404 118.134262 73.028191 204.767654 83.048592 163.849747 101.059715 1279.840698 116.050034 172.245987 141.069672 93.023941 143.071732 60.764526 152.063736 83.471947 153.068863 222.385223 165.069794 282.69812 166.064743 132.923981 178.077927 50.600739 179.067932 30.621904 179.083725 98.012268 181.101822 39.52079 190.065277 61.10973 193.08902 184.315292 194.096985 539.803467 203.076172 33.439056 206.084152 39.195873 208.1138 68.603905 235.123535 110.622215 236.106812 426.105072 279.11261 13980.054688 279.13208 73.022385 280.126221 122.611053 291.11377 53.054783 379.163971 94.143646 END IONS BEGIN IONS TITLE=CCMSLIB00016271026 PEPMASS=500.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVN-944 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31) INCHIAUX=GYCPCOJTCINIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271026 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271026 SCANS=7240 284.136047 81.475136 310.114227 187.115723 375.142548 878.349304 419.133148 1394.847534 420.142212 70.621658 500.189728 1736.982422 755.990662 10.279326 END IONS BEGIN IONS TITLE=CCMSLIB00016271027 PEPMASS=478.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AVN-944 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1 INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31) INCHIAUX=GYCPCOJTCINIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271027 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271027 SCANS=7241 82.065552 323.236481 91.053856 252.031052 103.054146 146.969818 106.065422 637.124451 120.081444 4509.436523 124.082771 89.773941 128.050018 165.710968 131.061874 130.199356 132.067444 735.499695 136.075836 1569.304932 136.095581 57.615204 146.058258 756.292786 148.0746 105.811081 181.09671 94.580673 189.084366 92.515961 190.068222 206.811951 191.079605 2325.354248 217.060715 1676.284668 217.081512 25.74202 308.139252 1509.874512 336.133179 397.643738 END IONS BEGIN IONS TITLE=CCMSLIB00016271028 PEPMASS=381.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=914496-19-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C#N)cc(C)c1Oc1c2cc[nH]c2nc(Nc2ccc(C#N)cc2)n1 INCHI=InChI=1S/C22H16N6O/c1-13-9-16(12-24)10-14(2)19(13)29-21-18-7-8-25-20(18)27-22(28-21)26-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H2,25,26,27,28) INCHIAUX=PFGKQRWHIVJCSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271028 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271028 SCANS=7242 48.48418 98.541718 52.018532 4194.243164 54.034004 2446.80957 55.017605 122.458282 66.033653 127.942421 67.041618 880.895447 68.052185 105.316101 76.990074 44.218563 77.038567 7725.755371 79.029137 7194.795898 79.037483 121.922005 79.056198 52.347824 80.013611 233.774384 81.044861 9545.25293 81.050415 225.433609 82.028595 4466.180176 89.038841 192.542892 90.034195 320.106903 91.055122 1058.973877 92.036934 2735.771729 93.07164 128.329025 102.033081 945.480652 102.046883 426.397644 103.053894 14863.9375 103.064392 474.685455 103.073593 57.839016 104.025055 87.683899 104.049362 2832.666748 105.043976 221.917755 105.072083 101.826088 105.953499 46.432434 106.030579 86.354874 106.040031 78819.539062 106.052399 983.364319 106.345085 141.710938 107.024567 478.720306 107.923599 44.902462 108.031555 8983.491211 109.029099 238.581848 109.039673 99033.789062 109.342873 120.304352 109.349434 159.562881 109.798676 56.658051 115.028328 163.801422 116.04882 342.542419 117.044762 1376.272705 118.040184 1137.339844 118.065147 440.49942 119.060265 1670.069336 120.045151 282.985901 122.034164 672.401306 128.035599 172.175095 128.049866 1667.731323 129.044907 1868.433838 130.065063 4840.166504 131.035141 3783.448975 133.024857 284.278503 133.050186 202.388962 134.035019 3216.513916 134.059982 57.129261 141.043167 63.10928 142.040009 250.182144 143.047501 404.416138 143.063599 92.561691 144.055161 262.137512 145.07486 1509.096436 146.06044 1149.581665 147.091034 96.290245 148.076218 4845.933594 154.03981 354.588715 155.059341 1421.67749 156.083817 96.669792 157.078278 112.709755 168.053787 250.468292 168.080002 165.491196 169.051498 300.647491 171.054428 166.517044 178.039581 40.967094 180.054413 425.16452 181.064178 546.443054 181.076157 197.592239 193.064545 130.620453 193.075851 501.991791 195.066757 2387.878174 205.052048 87.225616 207.067444 731.279663 208.087234 332.923767 209.057449 175.636887 209.082092 1533.172729 210.06514 715.701172 210.102509 383.010834 220.073013 118.560509 220.080597 113.083427 221.067093 147.921265 221.080673 222.143372 222.058868 130.58049 222.07695 9209.217773 223.060394 132.392471 230.071548 133.652176 234.076996 19183.433594 234.090363 132.554642 235.06134 4910.690918 235.099121 774.581177 235.999588 40.393654 237.0914 257.692139 237.112213 131.142181 245.084213 155.755585 246.089279 199.136322 247.064301 71.012924 247.093918 100.07756 248.067734 1262.044922 248.093155 104.850761 250.072144 7866.749023 251.067413 204.278503 251.079956 18258.019531 256.086029 97.41951 258.090973 110.155113 261.09848 76.935371 262.084503 244.66629 263.092438 10885.754883 263.110413 282.602844 264.211517 46.393654 273.112915 3234.848877 323.121857 146.742661 338.136841 66.780258 365.114319 235.871918 366.121643 248.442993 381.146027 65652.304688 381.169464 830.862549 381.722839 51.904648 383.002441 41.238541 END IONS BEGIN IONS TITLE=CCMSLIB00016271029 PEPMASS=339.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ABX-464 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1 INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22) INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271029 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271029 SCANS=7243 37.484825 10.55301 63.023552 65.455505 68.993896 488.490173 75.022011 91.492805 80.050743 384.317474 89.038467 2261.952637 90.034439 113.787956 92.0485 165.094864 99.023598 553.659058 108.04435 5097.504883 110.040733 173.07724 114.033279 104.203522 116.049477 3494.050537 117.403786 24.553011 119.029655 25.644642 126.033417 3248.014404 126.522438 18.848164 127.010498 85.762405 127.04155 7091.625488 127.119888 33.67342 134.997375 166.610565 142.0522 1754.534546 143.497665 58.274891 144.042953 240.607925 149.012253 62.810867 149.020401 262.983704 150.010513 457.866364 151.018433 98.022911 154.039871 1515.512451 162.010361 27677.882812 162.026184 319.988922 163.055588 19.742144 164.007248 4563.793457 176.031509 282.438477 177.021606 128.696335 177.039398 1260.52063 178.028152 346.608521 180.021149 1305.37146 182.017685 272.410278 185.976486 10.44699 189.030609 71.9627 191.072113 125.203522 207.090958 76.787956 217.077148 312.577545 218.083664 1062.014893 242.061554 399.901337 253.052597 3141.752441 255.048233 301.676636 269.046021 101.325989 270.053467 999.520447 273.058258 210.885468 303.072449 1212.935059 338.943176 145.077805 339.00766 87.590309 339.051056 116178.882812 339.072266 3550.436523 339.595337 300.929291 340.386871 68.902496 340.466705 50.908371 340.479584 19.848164 340.788452 15.810866 340.888336 56.174744 341.28476 48.573975 341.56015 18.045815 END IONS BEGIN IONS TITLE=CCMSLIB00016271030 PEPMASS=440.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ziresovir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1 INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26) INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271030 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271030 SCANS=7244 44.049927 395.03009 44.980339 143.717758 56.049618 1543.885132 69.034523 117.214493 78.046982 94.165581 83.060448 101.668846 86.060036 1093.510498 91.054207 4473.98584 106.064621 118.421593 107.049713 137.969925 109.010704 1185.105103 111.026054 1303.53772 115.054291 2491.864502 116.048691 146.619934 117.056992 194.342392 119.073639 181.556885 120.08049 228.682968 130.064789 225.440216 132.068466 538.150391 134.018677 357.776093 135.026901 1042.108887 137.00473 2453.250977 139.001343 104.044205 139.022537 303.838287 142.049774 117.804344 142.065475 189.337692 144.065262 153.200363 144.080215 292.06015 145.076324 1254.160522 145.086517 198.864502 147.093857 362.405426 149.041412 74.053619 151.021835 201.645294 155.015717 441.566315 155.058365 117.335869 156.06842 210.92572 157.076096 894.26416 158.069977 978.309326 159.090714 499.959015 169.03302 237.54747 170.070129 294.754395 171.077744 94.92572 172.08667 401.684631 174.090714 740.812683 181.032104 2441.578369 183.079391 223.836243 184.087677 873.335876 185.081329 61.720997 186.102478 441.932678 187.125641 75.610512 188.104187 259.492035 188.118683 1661.727295 197.094009 234.157974 198.091446 233.286957 198.102982 640.125 199.09697 1142.679321 201.113556 1027.029053 210.100281 100.902176 211.095978 868.397461 212.117294 233.216309 213.114136 5384.96582 219.123108 92.0 222.10675 83.946381 223.098007 550.25946 225.113953 377.633728 228.119827 104.634056 237.105804 120.992096 237.1138 438.159119 239.128418 1171.099365 239.139725 98.754684 244.120117 101.272827 254.139862 162.132614 255.123978 72.52681 313.148682 159.230438 329.173981 161.659424 341.10614 86.897461 354.128479 89.356522 355.109619 433.756165 355.122314 10203.765625 355.148895 87.941666 357.133972 64.468475 367.122253 5431.452148 369.138123 1205.998047 381.13797 388.839142 393.137817 6863.72168 405.136017 512.636536 408.1492 1089.893555 410.165314 28922.226562 422.165894 256.848541 423.149506 4945.605469 440.175934 74283.296875 440.201691 1491.960083 440.640137 13.424275 441.691589 19.629349 441.923553 18.83913 442.218323 34.370651 442.25708 16.848551 442.657684 50.512684 END IONS BEGIN IONS TITLE=CCMSLIB00016271031 PEPMASS=357.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ketohexokinase inhibitor 1 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1CCN1c1nc(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)n1 INCHI=InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25) INCHIAUX=MDUYWDNWFXSMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271031 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271031 SCANS=7246 39.022541 86.177162 41.039726 98.343575 43.018013 780.662292 43.029205 143.993118 51.023079 100.567696 53.038589 2970.791748 53.044212 70.924103 55.018284 68.801483 55.028809 228.454559 55.054241 1709.216431 57.033474 1630.091797 65.038696 744.389221 67.054512 281.839966 69.044579 78.0131 69.069588 505.595581 69.076637 67.273125 70.066032 77.226646 71.048363 146.161148 72.054947 68.499046 77.038574 1433.028076 78.032974 108.733871 79.054176 4715.851074 80.049767 624.56543 81.033386 4458.62793 81.041351 83.694756 81.06855 313.716248 81.074417 74.517136 83.049095 1390.371826 90.014725 91.500557 91.053696 152.173203 92.048164 112.420486 93.04332 154.286301 93.059456 90.360451 94.039963 85.762177 94.065369 680.633118 95.048294 174.657822 96.080681 66.630783 97.06498 609.704834 99.044426 331.603149 102.015617 105.860039 105.044548 60.598804 106.065582 869.36969 107.049133 1089.658936 107.059723 297.165039 108.08094 68.860039 117.025734 96.020821 118.065033 128.389389 119.06031 344.300659 124.07563 78.291199 125.060356 359.185883 129.024063 150.450409 137.030792 397.933929 143.040634 130.918777 144.03688 140.142883 147.017502 91.686775 148.087128 81.91748 149.032196 623.534058 151.048279 76.252129 156.036652 268.499847 157.063034 95.238152 159.081055 79.798775 161.051804 60.895798 162.027039 523.309509 163.047211 55.550968 168.038055 159.174301 170.051147 81.144394 171.048096 310.927765 173.071823 157.606705 174.027679 444.661316 176.044083 288.023438 179.054245 205.807449 181.059067 80.955284 183.046722 191.829422 187.03566 159.50177 188.042587 165.3992 189.03804 109.363922 189.059143 88.561104 190.05423 54.392612 191.054016 3039.154053 192.037445 68.860214 194.052139 71.375854 201.050659 85.332611 201.064743 71.163742 202.057083 55.190216 203.054092 2168.071289 205.068802 240.569611 206.051071 70.97187 208.068222 88.716057 213.061279 101.067627 214.059967 56.109085 215.054199 241.015762 217.035034 264.790039 217.069199 1562.18396 226.057648 68.2752 227.059326 67.963112 228.074234 342.62326 229.069763 347.574799 233.099777 235.602859 241.069351 306.823883 242.08931 77.919746 243.047836 132.470764 243.084808 826.142822 244.052292 84.037613 245.102661 193.694672 253.07074 91.284363 254.088699 66.63414 255.084717 6147.51123 255.103714 80.275719 257.101471 213.098633 259.116669 198.994827 268.068878 174.057602 269.100677 1285.566406 283.116669 283.960175 285.098114 137.357056 288.094452 70.305588 296.137909 88.143181 297.095428 858.202576 297.131622 894.237854 297.145386 53.923615 298.141205 130.170822 303.105713 1743.221924 304.102203 58.06435 311.144409 92.611526 315.083099 77.609993 315.10614 47353.683594 315.127838 183.024002 316.123322 133.661957 317.108368 104.57917 329.114319 66.055725 329.125397 109.862274 339.140076 84.024193 357.153687 12871.109375 357.1763 187.060791 END IONS BEGIN IONS TITLE=CCMSLIB00016271032 PEPMASS=349.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CBDivE_015770 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1 INCHI=InChI=1S/C15H16N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23) INCHIAUX=JXXIHCTVRGEYLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271032 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271032 SCANS=7247 55.017612 1667.647705 57.033401 515.377686 68.024887 149.971771 69.033516 1888.926636 77.038452 12494.331055 79.054276 1259.102051 85.050819 4767.812988 95.048973 657.944763 97.02832 5212.15625 105.033356 33696.292969 105.044296 802.320923 113.04557 90435.054688 114.0429 1503.577759 123.04393 378.25177 END IONS BEGIN IONS TITLE=CCMSLIB00016271034 PEPMASS=315.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Oprea1_373200 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(NC2OC(C(O)CO)C(O)C2O)cc([N+](=O)[O-])cc1 INCHI=InChI=1S/C13H18N2O7/c1-6-2-3-7(15(20)21)4-8(6)14-13-11(19)10(18)12(22-13)9(17)5-16/h2-4,9-14,16-19H,5H2,1H3 INCHIAUX=OGMMHVDSLPLLTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271034 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271034 SCANS=7249 43.018578 610.977417 45.033577 1576.365479 55.018036 179.643417 59.036934 221.233261 61.028954 1565.117798 65.038231 210.759766 71.012871 53.39732 73.028702 705.66156 77.038612 649.902344 79.054436 283.403748 80.048416 214.821426 85.028595 1168.383667 89.037926 198.876114 90.046707 520.826721 91.054085 1043.872803 92.065697 43.746929 93.070007 352.238556 97.028954 232.992462 103.054817 901.695251 104.049805 189.794083 106.065018 1082.954224 107.073082 2657.262939 116.048775 159.897049 117.057701 1128.641479 119.072212 3133.168213 130.065155 1268.565552 131.053345 31.048269 131.061676 153.225723 133.052124 647.921387 143.072083 300.08844 146.058319 283.979065 147.055023 576.544861 148.077606 567.31311 149.070496 440.025665 152.056671 134.32869 153.06572 1380.380615 160.062317 462.572571 161.082062 165.068085 163.049301 451.505585 165.066528 2150.349854 174.079468 155.869705 177.065308 448.725739 178.072998 2031.81311 195.076279 1145.393921 202.076187 93.81501 205.061005 51.732979 207.077026 361.677185 219.077209 388.881989 261.088867 76.726006 279.098083 96.877235 END IONS BEGIN IONS TITLE=CCMSLIB00016271036 PEPMASS=396.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28) INCHIAUX=WWOFWXXAFDTFAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271036 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271036 SCANS=7251 39.023342 98.170479 41.039047 165.063919 53.03846 183.609467 57.033173 52.325817 65.038376 976.850159 67.055511 58.992004 69.033623 228.717316 77.038795 346.489288 79.054321 2766.866211 81.06971 6470.296387 82.039742 329.7771 90.997391 77.003937 91.054008 28994.757812 91.064926 255.81987 91.3312 12.028974 91.719162 24.367567 92.181519 17.591127 94.040375 78.911453 97.065681 185.073547 109.051292 701.102356 109.06469 2632.830322 110.034721 5813.902344 110.0467 34.571274 111.04068 109.666061 115.052696 73.249687 127.075691 106.445312 128.04422 59.202812 129.06958 109.907448 134.046265 338.506744 135.021301 73.920448 135.030212 16687.412109 135.03772 14.885046 135.053268 49.001747 135.198044 26.737236 136.027344 318.865295 136.249481 54.729935 151.964294 51.780907 152.029633 16.618294 152.046677 172.395706 152.056686 53449.347656 152.071716 538.252441 152.734085 22.86359 152.919312 24.530771 152.984344 48.278534 153.040588 741.065063 153.054245 963.703247 153.127975 16.545176 153.139252 22.537468 153.290878 22.860743 153.296326 10.1034 165.070938 55.268341 166.080414 16.145716 179.087936 28.713617 181.101135 115.016907 182.106155 69.747429 197.097626 70.084785 260.115143 281.225281 278.123657 87.643349 396.168457 499.945129 END IONS BEGIN IONS TITLE=CCMSLIB00016271037 PEPMASS=484.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2 INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27) INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271037 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271037 SCANS=7252 43.018143 163.235489 55.017464 132.293533 57.033054 421.899689 61.028763 165.788589 73.028893 202.873932 84.985245 77.033485 85.992577 97.128365 89.040283 327.816772 90.045921 1762.44812 96.043007 276.716095 113.00412 287.357056 122.020432 76.761429 124.037743 219.367325 140.999207 673.706238 143.05986 89.593712 168.96489 52346.855469 168.981781 401.664001 169.061142 56.552704 169.851761 35.631748 169.925461 52.708275 170.180237 49.693047 170.953568 86.320297 170.962616 21135.566406 170.975128 244.027527 170.992126 27.999655 183.008438 77.941177 183.021271 12057.003906 183.032562 132.227661 215.095016 26.744286 230.039093 256.885651 272.054932 14.048439 272.060883 2626.746826 351.964691 158.412567 351.986908 45495.742188 352.010162 383.661743 352.542328 63.641411 353.093536 22.742287 353.171204 15.780849 353.984772 21530.636719 354.404694 19.86718 354.986237 154.587433 355.151062 24.62779 355.247864 18.326176 END IONS BEGIN IONS TITLE=CCMSLIB00016271038 PEPMASS=506.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2 INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27) INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271038 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271038 SCANS=7253 205.002426 1057.475586 373.968048 3905.765625 375.966888 2093.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016271039 PEPMASS=477.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TENOFOVIR ALAFENAMIDE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24) INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271039 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271039 SCANS=7254 39.023376 246.68576 41.038811 287.665161 43.054787 63.341393 44.049652 987.825745 56.049561 2231.068115 58.065269 277.315399 67.029625 128.685349 68.049553 200.197449 71.999931 53.078953 74.060562 609.76825 77.039169 114.167328 78.034363 81.539963 79.055298 83.761566 80.049065 57.354446 82.039635 412.572479 84.080894 385.347931 89.014343 48.465088 90.009956 613.341248 91.054947 85.317924 92.024155 51.579266 94.039459 70.859879 95.048691 79.618629 102.054825 432.244171 105.01004 100.936646 105.033661 151.189713 105.043724 148.715622 107.049301 1609.832764 107.057602 62.10981 107.061661 143.363876 108.043602 255.010818 112.031509 51.343704 117.009598 283.853333 118.004921 109.761162 119.036018 470.857056 121.050583 146.27417 121.064369 322.178528 125.071922 61.524433 131.035324 466.685394 132.055466 680.655579 134.057663 71.428177 134.071045 1040.608032 135.019836 69.888908 135.054291 764.196106 135.068344 56.364586 136.061874 3384.137695 137.014145 62.079422 138.033417 116.068855 141.009338 364.561676 148.061661 1616.489868 149.012009 136.120605 149.082245 1299.851685 150.08728 82.644096 152.082245 83.550865 153.010162 1079.974487 159.020386 57.591858 159.066528 9437.004883 159.083328 53.017189 160.063797 137.339111 161.08371 52.757282 163.031418 70.660561 166.041122 130.643112 167.025574 73.064484 167.091995 63.914577 170.034225 52.336121 171.022385 257.687653 176.062592 69.385681 176.080673 182.348312 176.093231 54756.121094 176.107956 772.944763 176.11792 55.772053 177.069199 49.029366 177.077454 177.145737 177.088074 335.330536 177.105453 182.265305 178.0401 107.278419 184.052063 57.028618 190.108551 110.696281 192.087891 210.030746 196.052399 706.527771 206.091278 78.270164 206.103592 14240.436523 206.123718 77.26329 207.09993 90.253708 211.052231 208.849243 212.035645 135.681122 214.06337 1542.734375 222.101715 48.528164 228.058365 49.622822 240.065369 1599.620117 242.056961 126.443222 248.15155 48.094971 252.064545 304.488434 254.095276 300.029449 270.043274 147.713806 270.075195 60554.589844 270.095551 580.548584 270.55249 85.841911 270.563141 71.852371 271.066406 152.20813 271.086884 156.226471 272.072784 150.41304 282.110992 76.781197 288.087036 318.322174 300.097137 227.759369 312.122009 1656.706421 313.08902 53.594681 313.104401 75.238892 313.117371 9667.408203 341.112457 3449.672119 341.123413 116.409966 342.145599 230.239761 343.150238 125.845764 345.988251 50.334995 346.071838 54.355202 346.106873 38375.25 346.12738 287.527496 347.094971 57.653061 347.131042 51.251244 363.129944 52.212894 364.118225 6269.808105 383.163391 69.997665 388.155457 50.78838 389.148895 3642.28418 435.154785 3014.245117 477.20163 8588.149414 477.229187 58.624302 END IONS BEGIN IONS TITLE=CCMSLIB00016271040 PEPMASS=470.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-0812 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1 INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3 INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271040 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271040 SCANS=7255 38.012566 43.600494 41.038998 146.048737 42.0341 92.719688 43.054581 235.153412 44.049812 47.384186 45.03376 410.610229 53.038212 253.553421 55.054222 2064.252441 55.061459 27.453772 55.935417 35.813095 56.048855 118.491646 57.069946 38.971512 65.038414 59.840107 66.045982 42.134953 67.054329 7017.395996 67.062103 88.862549 67.398193 33.156452 68.050232 135.160004 69.03447 74.530823 69.041122 58.80407 69.070023 406.921112 70.065155 2022.299683 70.070595 115.45755 71.049561 68.722321 72.080429 189.357986 74.060608 52.002972 79.054047 250.563873 80.050148 72.361885 81.06955 1818.934448 81.075188 159.681061 82.065102 3098.590576 82.072083 262.205292 83.048996 8509.584961 83.059677 68.98819 83.085876 135.482452 84.043961 339.284943 84.057175 32.612759 84.080589 49.936558 85.064682 4192.487305 85.071304 85.274063 86.060333 51.879017 91.05484 67.566643 93.069557 170.138794 94.042068 103.348671 94.063866 29.986534 95.063812 44.318439 100.067856 28.807703 100.075684 9911.455078 100.084999 146.616425 105.070084 63.818146 107.085564 545.309204 108.081017 127.906937 109.039261 19.854992 109.101036 15854.430664 109.111176 110.925232 109.853531 35.184574 110.060432 27.600821 110.095619 93.86248 110.636909 21.906187 111.116959 119.364037 115.075127 476.266602 117.055893 31.190348 119.085617 71.183662 121.100746 561.53064 122.095917 44.737106 126.091133 1078.97644 132.101669 655.191956 134.097137 37.173069 136.076904 142.298401 137.099915 46.206799 138.091522 72.902443 138.126816 527.624512 140.106186 74.633751 147.117294 55.216496 154.122513 3283.0 154.135712 76.121605 158.117371 21.203028 161.130173 23.814186 162.123932 50.460281 163.100006 86.003273 164.14325 56.164703 166.12233 381.819611 170.120071 104.260345 174.052689 327.979492 178.122635 511.290131 178.159195 981.450806 186.051941 108.557129 186.058334 52.632565 190.159409 4642.399902 190.173737 56.308342 192.140167 96.408302 194.154297 59.201283 201.064926 75.720642 203.079102 561.437317 206.153687 3046.691162 206.163223 33.458946 206.169373 37.9599 208.133698 111.304031 208.153488 38.848839 208.169754 9615.055664 208.18428 65.470177 208.191071 30.289242 210.148361 34.178535 218.153717 5336.008301 219.150589 57.57373 219.166077 94.30159 229.051285 34.327103 229.059464 870.707886 231.071701 178.602753 236.164398 6711.938965 236.176849 71.658577 236.182541 51.043461 237.17659 27.281734 240.158432 173.91098 240.196121 691.862366 241.47879 32.942318 268.13623 47.671989 268.190674 16363.149414 268.201782 79.317497 268.21167 91.350929 269.545563 22.758657 270.203186 55.724937 296.111786 32.384136 297.1203 72.586327 339.167877 1241.220703 339.179565 37.997768 339.189423 36.92041 340.165894 23.998768 470.262146 4748.212402 470.281342 35.672791 470.291931 77.604042 471.299194 22.465261 472.276611 59.936428 END IONS BEGIN IONS TITLE=CCMSLIB00016271041 PEPMASS=443.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4851462 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2cc(C(=O)NC(CC(C)C)C(=O)NC(C=O)CC3CCNC3=O)[nH]c2ccc1 INCHI=InChI=1S/C23H30N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11-15,18,26H,7-10H2,1-3H3,(H,24,29)(H,25,30)(H,27,31) INCHIAUX=QCRLRBSKQJIUTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271041 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271041 SCANS=7256 55.053799 25.367523 68.048752 10.372046 69.06942 14.725248 79.053902 34.422665 82.067436 11.18222 84.045868 14.477542 86.023537 63.536175 86.095413 25.086119 94.065063 12.762328 96.080742 107.293648 97.06395 49.425358 97.074615 15.67145 110.060028 16.458809 112.075119 34.856304 119.048874 140.23497 122.059868 78.676758 123.043205 10.410756 124.075386 19.130688 127.086647 30.074314 139.087051 71.03904 140.070572 521.929565 140.076187 39.083099 142.087204 18.383375 146.060257 432.380219 146.072388 11.035448 157.097229 464.12677 159.03186 21.596247 159.112976 22.366222 160.075089 22.675426 174.054977 2621.376465 174.063171 11.91485 174.070435 10.224963 216.138107 23.000893 235.144592 21.695124 259.143311 122.12281 259.150604 21.832943 END IONS BEGIN IONS TITLE=CCMSLIB00016271042 PEPMASS=540.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=(R)-Olacaftor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1 INCHI=InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34) INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271042 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271042 SCANS=7257 37.999969 79.534645 39.023376 571.562134 41.038509 1001.674255 43.019482 33.595989 43.053368 172.245819 51.022923 149.665039 53.038506 727.88678 54.972313 108.966454 55.039566 42.346909 55.054352 39929.378906 55.063072 489.485016 55.270046 68.914925 55.479961 19.400023 55.588562 16.431829 55.705814 22.30302 55.734734 39.951565 57.070011 1409.754272 65.038521 125.487907 67.05423 4209.131348 69.069893 13486.740234 69.077629 163.942001 69.081192 118.720627 69.622993 27.100235 77.038399 1419.260254 79.054138 86.416832 80.062492 180.27861 81.071022 97.778091 83.084396 189.086685 84.667847 31.23419 91.052528 78.366898 93.070023 1366.324951 95.047646 87.589081 95.085403 16382.055664 95.096497 260.263947 95.93782 24.992043 97.100937 23052.775391 97.113205 81.345123 97.782585 13.085412 97.876358 19.915569 99.081421 109.632767 105.043762 109.365608 133.043594 55.621063 141.0 238.305054 160.055984 184.588623 161.041321 119.006416 183.055206 138.316833 188.050339 513.474487 203.062988 381.732025 206.0578 57.772362 216.045288 411.275635 231.055908 289.291748 233.072876 2824.366455 241.081177 60.991085 242.073608 152.619812 258.069427 451.506378 261.138611 270.680206 269.109528 28.70643 271.085449 394.548035 272.107361 420.137909 273.137787 359.838379 285.100891 124.128654 286.12854 60.906765 286.144196 177.732971 287.118896 17770.015625 287.140594 36.561642 288.827454 15.585378 289.012543 26.331038 289.121429 205.834106 289.134552 10794.27832 289.146088 119.17942 290.040558 50.781746 290.123474 76.305496 291.710083 33.414845 298.13559 686.212402 299.118988 4398.699707 299.153748 91.249413 305.130249 224.560989 309.137268 132.780991 311.113342 52.671101 313.132385 285.47464 314.130371 511.56192 314.175232 27.714432 316.148285 92.515327 317.12561 98.339752 318.133057 85.174034 325.168091 251.168839 325.175964 35.41518 327.151062 5725.354004 327.189911 34.90485 328.156555 607.476013 341.164185 179.972168 341.172546 98.902557 355.217987 1962.163086 357.234009 932.80072 365.202484 1830.385742 369.199097 103.484695 382.230652 368.480225 383.196259 70.701126 383.21347 31766.308594 384.569489 19.361017 386.165283 24.184353 388.079559 104.710777 401.224182 807.068359 427.112885 1342.30481 444.139374 3881.182617 444.173981 35.624786 456.139435 332.801056 484.167603 80.877052 540.232056 9270.075195 540.255737 142.477692 542.211182 87.330147 END IONS BEGIN IONS TITLE=CCMSLIB00016271043 PEPMASS=273.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=139339-45-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN=C1CN=C(c2ccc[nH]2)c2c(ccc(Cl)c2)N1 INCHI=InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19) INCHIAUX=LEAKQIXYSHIHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271043 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271043 SCANS=7258 44.049702 1220.847046 51.023193 151.376633 53.038982 1016.291687 57.04493 540.738037 66.033012 70.899017 68.03727 128.294983 68.049713 1404.075073 77.038155 212.807632 78.033844 365.652557 80.04953 10010.850586 80.064438 13.022988 90.048653 64.569824 92.037338 89.365807 93.044624 227.304459 95.060623 165.7845 100.01738 47.735149 102.033783 331.901672 104.048813 183.964401 105.045113 1450.945068 105.058289 169.314392 106.052711 172.847504 107.060234 857.165894 111.000221 576.652771 113.014641 186.705566 114.033867 82.497505 116.05011 199.936966 117.044319 49.250401 118.052231 272.356445 118.065254 385.03067 119.060333 624.528625 121.076233 144.071838 123.992531 117.383263 125.015938 106.541245 125.991783 77.248039 126.046333 56.057236 127.041489 79.155518 129.0103 79.905449 129.030914 50.73719 129.044754 275.673462 129.055786 143.384613 130.039383 101.995461 131.060272 400.573486 135.995438 123.937149 136.087769 99.975296 138.010513 1201.243164 138.017944 23.439011 139.005142 259.747925 140.026474 1484.783691 141.002686 38.330524 141.055405 117.845497 142.022903 211.298218 142.053223 792.369568 143.060333 3416.885986 143.073715 142.728958 145.075287 225.117889 146.070877 657.208069 146.082367 476.622437 146.089127 63.425922 150.011292 183.650452 151.019547 275.459045 152.047836 118.484039 153.05661 556.003479 154.053543 234.354034 155.060669 475.528503 156.05513 1436.740601 161.01503 112.485291 163.005249 348.376892 163.99884 128.019623 165.021255 4617.842773 165.049423 61.419128 167.03653 150.733536 168.068817 709.395752 170.059784 70.100403 170.070724 1050.100098 171.079178 4707.739258 177.020782 394.472565 179.036484 52.127808 179.054932 93.604027 179.060959 110.30114 180.067215 243.763947 181.053131 327.043274 182.071671 55.453129 182.081421 358.888275 188.02652 368.589844 190.024414 70.957497 190.039993 90.81617 190.044556 36.886822 194.047485 72.124405 194.069717 133.218063 195.080704 214.0271 197.094498 617.515076 200.024368 78.506111 203.036011 389.74472 203.041916 74.099213 205.054779 126.832985 206.048355 1456.825806 206.071762 378.989258 207.078415 980.241699 208.093613 48.185085 209.096603 334.668945 215.036667 2259.959961 217.034332 89.954544 217.052917 936.358215 221.094482 107.777473 230.047989 6630.243652 230.058151 98.067207 231.744629 11.346622 232.04393 472.271851 232.063477 1930.346436 232.085052 16.059319 233.062195 48.590347 237.113251 112.802483 241.033508 67.826157 241.043076 112.036819 242.048172 1395.912964 243.039658 49.849205 244.04599 203.017609 244.0634 576.105713 245.063187 77.095322 256.062531 147.541229 258.067535 220.135635 260.06427 38.481617 271.071869 38.242699 273.090271 5734.836914 273.106445 47.522186 END IONS BEGIN IONS TITLE=CCMSLIB00016271044 PEPMASS=290.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=N-Nonyldeoxynojirimycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCN1CC(O)C(O)C(O)C1CO INCHI=InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3 INCHIAUX=FTSCEGKYKXESFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271044 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271044 SCANS=7259 37.007526 97.508286 39.023209 675.894165 41.038982 1493.681274 41.046158 45.044136 42.033974 172.016647 43.018234 372.19342 43.023655 45.917576 43.054459 2067.641113 43.060028 23.014837 44.013672 29.209846 44.049477 595.931885 44.054867 50.785526 45.03381 159.325607 46.030605 50.681435 53.038815 249.634079 55.017506 113.388161 55.054356 546.297729 56.049889 490.422302 57.033676 366.480133 57.070179 1319.943726 57.074913 94.76638 58.065639 859.465576 60.044758 518.016968 65.037872 143.262039 67.042389 250.487152 67.054031 29.314667 68.049271 1122.538818 69.033501 1583.325928 69.070869 112.3918 70.065071 528.996277 71.013878 85.805313 71.049652 64.01506 71.085159 251.87439 72.044724 379.56073 72.080124 147.298386 73.029015 147.404785 74.060326 332.860657 80.0495 1924.368652 81.035057 106.021629 82.065292 2063.957275 83.049767 130.559967 84.044312 482.780548 85.02684 63.164192 85.100761 235.833191 85.237724 14.940267 86.060089 1105.383057 87.043083 44.073303 90.054817 67.657982 92.050659 300.482635 94.030144 52.581966 94.063927 16.146742 96.08036 199.147385 98.060242 325.062622 99.042442 67.613251 99.053528 67.412148 100.076378 668.161682 102.054871 221.018143 110.059464 1105.474731 110.066467 34.341789 112.074959 79.594566 114.055321 73.098984 114.090851 106.267891 116.070312 945.569946 124.076088 65.148773 128.070358 1043.964966 142.085785 214.453217 146.080002 698.040222 156.1745 1132.37915 157.172974 84.375656 160.09523 27.443666 164.085693 18.84963 164.092926 510.387695 165.404739 12.843264 170.190201 488.942596 182.191437 85.45977 184.170303 60.010445 186.185043 581.323364 194.190186 160.707886 198.186264 143.017029 206.189087 61.954311 206.195358 51.322605 208.20665 264.035706 210.184921 175.410599 212.199661 1189.812622 212.204849 42.104912 216.194809 233.707382 222.185181 172.082428 224.200836 547.622253 226.218201 129.397278 228.195877 2180.944336 228.20372 50.217201 236.200912 394.165558 242.213394 50.668247 254.203506 20.646963 254.211548 1353.432983 255.220123 141.348648 272.222321 2630.661621 273.218475 75.455887 290.212128 69.433044 290.232666 7156.216797 291.225067 143.80928 291.557068 16.378139 292.274323 17.523443 END IONS BEGIN IONS TITLE=CCMSLIB00016271045 PEPMASS=387.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AB-423 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCC(C)NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)cc2)c(F)cc1 INCHI=InChI=1S/C17H17F3N2O3S/c1-3-10(2)22-26(24,25)12-5-7-14(18)13(9-12)17(23)21-11-4-6-15(19)16(20)8-11/h4-10,22H,3H2,1-2H3,(H,21,23) INCHIAUX=BBLXLHYPDOMJMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271045 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271045 SCANS=7261 83.029198 831.769104 110.042664 209.541306 121.008781 528.59613 139.022842 131.427139 201.997528 2328.805664 224.03125 3048.536133 END IONS BEGIN IONS TITLE=CCMSLIB00016271046 PEPMASS=304.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vildagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2 INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271046 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271046 SCANS=7262 53.148113 11.953516 55.02948 392.698639 55.05442 113.419128 59.049381 364.466248 67.054787 296.129852 69.034164 99.016747 69.069588 81.317772 70.065269 1958.362549 70.620209 15.560914 77.038239 1021.098083 77.040909 133.143173 79.054413 354.486023 81.070061 411.571625 83.047737 114.909233 91.054672 1654.01001 91.06839 82.551704 93.07 7003.441895 93.080017 86.907333 94.333984 22.316252 95.049309 3336.555664 95.055405 67.955513 97.076271 9316.824219 98.074158 119.452126 105.069603 495.602203 107.085213 2053.643311 107.095627 77.08429 109.065132 769.3573 109.100494 191.03923 123.115646 129.014404 127.085854 109.869781 133.100357 683.589722 151.11145 2540.829834 154.097427 4174.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016271047 PEPMASS=326.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Vildagliptin [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2 INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2 INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271047 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271047 SCANS=7263 27.781349 10.608171 115.281227 11.0 224.824814 10.608171 713.868835 10.391829 END IONS BEGIN IONS TITLE=CCMSLIB00016271048 PEPMASS=514.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Maraviroc [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1 INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37) INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271048 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271048 SCANS=7264 79.054115 141.74649 99.059959 765.791199 106.065147 6747.376465 110.095306 178.850891 115.053825 535.18103 117.069664 9474.251953 119.066933 559.150146 124.112305 1316.975708 260.144836 108.135574 280.150665 12644.160156 389.239807 4925.11084 END IONS BEGIN IONS TITLE=CCMSLIB00016271049 PEPMASS=499.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=TENOFOVIR ALAFENAMIDE [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1 INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24) INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271049 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271049 SCANS=7265 176.092575 209.489502 206.102753 54.345737 292.05722 960.660828 335.09848 104.52076 363.094543 66.73893 386.096039 85.208237 457.133392 33.150166 499.18396 250.937241 END IONS BEGIN IONS TITLE=CCMSLIB00016271050 PEPMASS=483.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Calpain Inhibitor XII [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1 INCHI=InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34) INCHIAUX=PLVWMBFPIAQRHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271050 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271050 SCANS=7266 65.038544 13.759554 72.081116 19.76236 91.054039 1418.978149 91.062035 43.48085 92.049881 34.276573 100.077995 10.629566 107.059761 20.100279 109.075958 50.105366 165.066315 14.045696 176.143906 96.540878 199.123856 49.968666 218.116791 11.47751 224.130157 11.605747 END IONS BEGIN IONS TITLE=CCMSLIB00016271051 PEPMASS=502.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33) INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271051 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271051 SCANS=7267 91.055222 161.001236 174.038452 351.496918 264.083466 183.062729 366.154053 130.432419 400.137939 319.086334 502.206818 556.842468 502.231506 49.522457 END IONS BEGIN IONS TITLE=CCMSLIB00016271052 PEPMASS=480.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33) INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271052 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271052 SCANS=7268 57.070133 975.313354 63.023949 63.074055 65.038528 1457.832642 79.05378 122.618439 81.069748 855.973694 85.064613 393.494324 91.004799 43.13129 91.012726 100.080368 91.034332 117.035538 91.041656 206.788803 91.054192 77906.210938 91.065636 938.835266 91.130699 39.536842 91.176521 27.40897 91.331573 117.607178 91.337685 111.819794 91.654762 27.99666 91.79509 66.547722 91.844452 19.625961 91.916901 37.047585 92.153572 11.007339 92.529922 11.23571 92.889175 14.98597 92.914543 38.34679 93.072006 22.897963 98.15657 37.69392 109.051071 261.779541 109.064926 666.09729 110.035263 1533.595337 135.029907 4907.031738 135.046249 82.736893 152.056564 26588.583984 152.064667 106.612267 152.071899 158.363739 152.187393 25.967407 153.040909 253.406921 153.052124 194.906433 242.104156 169.136017 378.156342 72.249733 END IONS BEGIN IONS TITLE=CCMSLIB00016271053 PEPMASS=372.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denotivir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23) INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271053 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271053 SCANS=7269 42.033062 54.164185 51.023308 336.580872 51.870968 45.351295 52.028469 46.292809 53.002563 138.070251 54.087219 58.555298 68.013268 433.959534 69.830841 74.400101 74.014694 313.783234 75.023186 2337.591553 77.0383 7409.395996 84.974182 159.16243 84.982788 42.486732 90.031898 146.58197 93.034157 195.98114 94.042404 130.654144 95.048889 417.959442 98.998337 266.655121 100.996315 136.158661 104.049812 902.454651 105.032585 163.614059 105.045143 407.703613 105.62281 37.288273 108.001572 285.443298 109.010178 1793.472534 109.024086 53.628792 110.829369 100.622498 110.926208 38.923332 110.999504 19456.857422 111.005348 234.774734 111.012314 121.138771 111.740456 29.455328 112.996094 1892.278442 116.048843 142.363464 121.009651 175.929199 121.03981 55.913761 126.010796 168.763168 129.009857 2730.513916 129.021393 119.69445 129.029816 55.285763 131.007812 260.317596 134.00563 57.503983 134.019073 232.925598 136.006531 45.351295 136.020691 93.919266 138.010468 476.448853 139.00563 7990.911621 140.001755 111.581871 140.149323 41.802814 141.002899 744.159668 142.971695 2256.944092 142.981293 60.09343 144.968628 351.373993 148.019653 73.994095 150.010162 147.924423 151.005188 188.919983 151.054779 484.287811 154.972977 112.353477 166.064941 52.352539 169.063705 85.343491 177.055603 244.682053 178.064346 925.71106 179.000427 458.143188 179.059738 85.0774 181.982895 115.173607 194.082077 40.575199 201.049866 241.168411 202.032516 65.824135 202.047913 41.986713 211.045334 151.132523 213.940598 97.820663 214.02803 52.17828 214.04187 83863.859375 214.059143 1152.804077 214.16954 41.90044 214.415131 44.752987 214.467133 168.937759 214.476318 139.6577 214.644348 33.027149 214.953094 35.676945 215.103775 39.742161 215.252594 63.752125 215.331619 33.460411 215.648514 37.076527 215.916397 32.430737 216.054459 271.359863 216.150833 44.715282 216.688156 37.421612 217.251099 45.025261 217.716919 29.817966 217.940475 34.347958 229.050858 135.612305 230.054565 42.174397 246.014084 734.715454 248.013397 51.672676 251.002365 150.897247 311.040039 80.996315 313.019653 36253.054688 313.041595 186.591003 314.038666 65.541786 314.048553 55.399113 354.045685 19273.171875 354.063782 93.082878 354.07193 100.241798 355.035858 207.619247 355.159515 37.045723 355.263885 43.947235 356.075439 60.232685 372.054688 67.571648 580.236572 46.292809 END IONS BEGIN IONS TITLE=CCMSLIB00016271054 PEPMASS=354.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Denotivir [M-H2O+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23) INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271054 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271054 SCANS=7270 20.218136 11.0 29.882166 11.0 31.092733 11.0 32.010212 11.0 33.3316 11.0 33.42234 11.0 33.779221 11.0 36.050781 21.0 36.580807 11.0 47.520363 11.0 50.461803 11.0 54.948723 11.0 56.072079 11.0 62.483509 11.0 76.594528 11.0 90.269135 11.0 111.836769 11.0 117.092545 11.0 124.234283 11.0 153.176422 11.0 186.85997 11.0 196.135498 11.0 210.283249 20.0 215.886398 11.0 215.89563 11.0 236.961639 11.0 242.574554 11.0 250.962814 11.0 269.001068 11.0 302.448303 11.0 335.883148 11.0 357.854034 11.0 369.076355 11.0 399.389038 11.0 416.32605 11.0 430.272186 11.0 434.950134 20.0 512.994812 11.0 515.302551 11.0 516.772522 11.0 518.559204 11.0 529.257629 11.0 532.789978 11.0 572.391724 11.0 621.045105 11.0 638.21167 11.0 660.140137 11.0 662.676758 11.0 712.953918 11.0 723.69635 11.0 762.066162 11.0 784.180359 11.0 835.720032 20.0 849.030579 11.0 867.009399 11.0 895.655762 11.0 991.180664 11.0 992.921936 11.0 1011.337769 11.0 1021.77356 11.0 1045.424561 11.0 1081.728516 11.0 1087.853271 11.0 1106.519287 11.0 1114.642578 11.0 1118.841431 11.0 1126.587891 11.0 1130.999268 11.0 1192.578979 11.0 1287.62561 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271055 PEPMASS=315.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lorcinadol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1 INCHI=InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2 INCHIAUX=NCPBMOFVRBEVJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271055 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271055 SCANS=7271 65.037857 95.526215 83.060059 135.341751 91.033447 111.363098 91.040291 43.689327 91.054077 21716.320312 91.0662 119.407768 91.532013 39.916504 91.74044 33.609711 115.040077 71.759232 115.054451 37909.148438 115.067375 288.13147 116.069168 178.196106 116.69178 71.376694 116.958504 36.578636 117.019363 147.609711 117.039085 63.324268 117.069939 86053.484375 117.083153 710.500916 117.148041 54.867958 117.973663 20.438837 118.153725 22.118446 154.018158 58.570881 156.030869 129.599991 197.060684 306.88736 END IONS BEGIN IONS TITLE=CCMSLIB00016271056 PEPMASS=454.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BTRX-335140 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1 INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271056 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271056 SCANS=7272 41.039116 136.175644 42.034775 194.004868 55.054455 1585.067749 56.050781 54.3563 57.070522 107.737793 67.054558 359.31134 68.048462 45.10614 69.044861 269.502838 80.048553 72.405464 82.065346 133.704758 85.064606 130.977921 95.060539 166.294861 96.08078 263.820709 133.044312 70.864761 134.0401 61.797699 140.048599 30.538635 140.107468 180.798492 160.055283 675.142517 161.076859 295.866791 172.05658 53.066059 173.053741 72.037186 173.065536 266.075684 175.066498 104.604492 176.087997 146.322067 186.067078 53.433254 188.087814 969.382446 202.103577 53.19619 203.099579 542.060974 215.086639 164.573746 216.082062 761.767151 230.10907 791.089233 231.094055 358.817108 231.130249 46.540203 234.093521 125.52198 235.091354 43.699608 240.092987 30.247868 241.072632 44.478344 242.110565 112.293022 243.080292 1155.72644 243.091965 1674.667603 243.115891 655.371704 256.126495 177.12999 257.110199 115.505913 258.103516 16950.556641 258.11972 88.844208 269.10849 365.938141 279.12973 169.047256 284.120117 495.761475 284.154388 26.710138 286.115692 66.120682 287.132568 169.943985 288.12558 68.508423 295.124908 235.536942 296.157837 219.404495 297.139862 1860.049194 297.155762 75.350739 298.1521 28.000935 299.052338 12.258587 299.130219 45390.671875 299.15155 422.531616 299.282227 17.609859 299.343842 20.716015 300.318878 20.728191 301.118195 46.459969 310.171844 57.179832 312.150269 2586.508057 313.146393 447.913879 325.148041 87.962677 353.177246 16284.041992 353.198517 60.385643 354.360199 15.338823 355.178528 107.186745 454.263062 1453.75 END IONS BEGIN IONS TITLE=CCMSLIB00016271057 PEPMASS=496.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BMS-986158 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1 INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3 INCHIAUX=KGERZPVQIRYWRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271057 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271057 SCANS=7274 41.039165 119.720695 55.021835 31.553862 55.054424 72.949791 57.033691 79.369057 59.049461 89.344147 65.038673 271.852753 67.054398 1376.188965 68.048859 44.391754 69.07016 210.273499 69.074043 75.440979 77.039093 120.265953 79.055473 114.990189 80.049957 40.891811 83.049324 385.880981 91.046722 54.622726 91.054123 20270.703125 91.065659 224.711761 91.331337 12.11638 91.334671 18.483038 91.442863 15.501755 91.517136 19.861868 97.063683 235.049591 103.054672 138.583115 105.0336 167.136688 105.069633 898.936707 106.06601 40.718349 115.054138 1152.944946 117.070007 1345.41687 118.065277 131.082123 127.055275 137.176331 128.062653 364.10849 129.05574 38.620052 129.069885 13003.138672 129.080658 70.513451 129.08786 79.494072 129.872421 13.739835 130.04866 25.462267 130.077454 63.331932 131.067551 45.819649 131.085709 4164.943359 131.090683 27.186954 141.070557 88.262115 142.077576 1213.493408 142.086929 45.216328 143.086258 232.995346 145.101334 1877.866577 147.080292 94.165459 157.101074 3143.532715 157.110794 54.473297 168.066299 46.897156 169.07933 84.445053 175.109833 93.33046 176.118683 42.428509 177.102692 69.385399 195.091812 38.060955 196.098053 35.215565 207.091293 98.422005 208.101303 43.139446 221.094467 138.265198 226.112503 54.536602 227.119415 111.585274 235.111649 57.263256 236.11908 626.734741 253.135834 140.124512 261.125244 137.004837 263.105438 70.278038 263.118378 73.097145 264.113739 59.277836 264.122986 233.06311 265.123474 44.538841 265.13266 233.092606 265.138153 18.332535 276.149994 246.589172 277.135193 118.285126 278.128448 953.342285 278.135468 21.903296 279.136597 4752.650879 280.153656 47.675697 280.163452 39.074158 291.139282 47.951202 293.143585 34.781715 293.152649 978.251587 294.132599 37.911732 294.144104 86.255745 294.16037 10908.053711 294.172729 37.339657 294.180969 17.941389 294.860779 30.747526 294.990265 15.346481 295.75415 11.976842 296.160553 36.195759 304.155365 284.257233 306.135162 102.856346 308.145447 66.398422 321.14743 41.020927 321.159058 1371.876953 322.140503 21.593386 322.16629 8209.192383 322.178345 71.876183 322.185638 80.620201 322.193573 15.521463 323.160004 20.164576 323.191956 42.313492 334.165161 38.009396 383.199585 69.26104 411.198334 23.482676 412.213318 31.578386 428.243073 45.282955 452.233215 79.166428 453.241791 1995.353027 453.269836 37.014439 468.26474 2889.022949 468.299133 36.922222 469.293152 54.318798 470.257233 15.272253 478.259583 19.601019 496.271606 9914.114258 496.298828 130.410507 497.215546 11.568249 498.225952 22.281706 498.281952 281.508057 499.291901 19.829241 END IONS BEGIN IONS TITLE=CCMSLIB00016271058 PEPMASS=625.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PPL-100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40) INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271058 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271058 SCANS=7275 43.018593 181.801025 44.049976 790.376587 53.039017 180.652786 55.054657 516.362732 56.049782 419.020416 57.03389 289.594757 57.070347 1952.469482 65.038589 767.370117 69.070023 224.395248 70.065834 806.809082 72.080872 1067.201904 74.096825 1774.543823 76.039566 3846.445068 76.047081 173.238922 79.054482 2585.35791 81.070015 26348.216797 81.078018 262.819061 82.064827 418.927979 84.080956 4480.569824 84.088226 207.306046 86.096748 3833.389404 88.039474 164.031235 91.054276 4119.896973 92.049637 15062.956055 92.05925 329.802124 93.069832 369.220551 94.064522 201.460892 96.080956 1417.031006 98.096718 72822.867188 98.108421 956.591858 99.080696 4918.716309 99.093376 232.44017 100.09639 166.368179 103.054253 148.812576 104.050552 156.933319 105.033607 2469.663818 105.06971 939.062256 106.065155 232.349945 108.044327 17798.117188 108.054878 188.312027 108.081017 673.863708 109.053955 153.545486 110.096474 895.440674 112.113182 755.29187 114.091011 1302.791626 115.05349 820.554932 116.106888 43193.625 116.12001 351.088745 117.057907 404.178314 117.102562 159.482376 118.041771 158.282547 118.065071 2272.94458 119.048019 1097.977051 124.075951 1021.709961 125.10733 2676.018066 126.091614 3550.398926 126.127678 901.489136 127.123741 459.872498 128.106812 218.459595 132.080811 1099.682861 138.12767 173.888168 140.143631 2093.1604 141.102554 565.139465 142.085556 801.456238 143.118088 1374.270996 144.044983 181.949677 146.05957 245.850296 152.060501 254.237854 152.143967 457.971924 153.102585 1755.508423 153.151642 565.533386 154.159241 5230.193359 155.118347 207.298935 156.011444 43272.980469 156.026398 407.796143 158.007721 1211.754761 158.154175 220.136398 165.070038 604.398376 166.076996 354.435791 167.085419 30548.244141 167.097946 337.099731 169.170135 156.51651 170.154099 3157.31543 171.18605 1504.639771 172.170135 8881.551758 173.037552 213.745911 176.071045 941.726135 178.077774 2195.051514 179.070023 235.951035 179.085739 41607.390625 179.102188 524.895386 181.102524 656.134521 181.17038 4471.771484 189.195831 1564.393311 193.100891 623.620178 194.096481 542.202515 195.081879 354.445618 195.104584 642.390198 196.112122 8131.755371 197.096298 547.130798 197.163681 563.950073 199.180634 31931.146484 204.08139 924.405518 207.081757 207.571289 210.128006 5284.325195 211.111877 17535.408203 222.091202 22806.535156 222.108734 350.687225 229.100967 2167.929932 240.103302 184.197189 241.100998 293.440765 242.147369 279.998291 250.086639 290.973175 251.119476 309.907135 251.142334 213.350876 253.100479 249.281204 253.18042 560.06543 254.118423 149663.171875 254.137146 5396.146973 254.254364 282.996674 254.580704 241.852814 254.5905 354.600739 267.113068 1389.826782 271.110413 186.257233 279.111115 158.728241 282.111755 463.26886 285.206512 179.092834 288.137421 1054.625122 299.137939 468.315094 326.190552 2778.437988 327.172699 158.083344 344.2005 13909.192383 346.197632 409.61734 347.175659 3637.64624 354.185242 578.972473 355.189636 152.255157 364.205322 179.345612 365.187164 3505.48999 379.202026 15722.118164 397.211823 1546.491943 408.230225 565.406738 420.26535 4141.540039 438.275635 1840.713501 452.291748 10892.051758 468.286682 1207.274048 470.302246 14956.925781 575.267517 219.325607 593.280457 274.021423 594.281006 148.70903 625.302002 217.527954 END IONS BEGIN IONS TITLE=CCMSLIB00016271059 PEPMASS=460.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=13484-66-7 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27) INCHIAUX=DWVANBHPEPSMOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271059 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271059 SCANS=7276 119.010895 104.452339 120.966164 200.064484 248.089951 333.768463 END IONS BEGIN IONS TITLE=CCMSLIB00016271060 PEPMASS=381.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD-7648 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271060 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271060 SCANS=7277 39.022583 77.047951 42.033958 102.130775 55.053501 148.744812 68.057953 146.298309 69.044815 147.556412 78.033577 137.147781 80.049599 282.040863 81.042747 61.551395 85.065048 60.93927 91.679893 10.367835 94.040436 114.746735 94.065407 206.504898 95.059044 341.078156 104.049881 162.066116 105.045357 158.128387 114.06636 74.425278 119.058708 99.467415 121.052025 78.552315 121.061409 50.043179 124.051224 52.806747 132.055511 287.802643 133.062363 355.040924 137.045532 105.800354 149.046127 1094.505249 157.050476 97.491768 159.06662 103.409622 163.060501 63.868408 164.054764 274.945648 165.064117 467.150696 173.070267 78.290535 174.078903 154.464264 186.07785 51.070938 190.073563 136.397598 199.071671 24.982862 216.091019 131.453033 226.075104 66.84922 227.080429 121.102852 229.096573 348.994354 240.087173 139.78392 241.097107 497.649536 243.098923 125.603096 253.082611 179.099091 253.090454 161.352585 255.098541 262.401337 258.892303 79.481842 269.115021 193.938507 270.111267 959.925476 280.091919 167.571854 281.120697 36.236607 297.120911 29791.015625 297.137207 118.369461 297.143188 106.388252 298.451416 23.588221 298.933655 25.716349 299.456085 14.959383 309.120911 3108.087402 310.136902 96.528938 323.137177 235.361618 327.134247 294.632904 335.135651 60.637627 351.167877 1102.747681 363.165619 42.217636 381.178711 13618.319336 381.211212 50.806396 382.033447 43.548534 END IONS BEGIN IONS TITLE=CCMSLIB00016271061 PEPMASS=428.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O INCHI=InChI=1S/C20H18FN5O5/c21-12-4-2-1-3-11(12)7-16(27)30-8-14-17(28)18(29)20(9-22,31-14)15-6-5-13-19(23)24-10-25-26(13)15/h1-6,10,14,17-18,28-29H,7-8H2,(H2,23,24,25) INCHIAUX=BALQJNDYDKHJEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271061 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271061 SCANS=7278 43.018597 38.604519 43.029446 204.211014 45.033215 72.208763 45.044838 307.961975 57.03344 301.806946 60.045555 146.950043 66.035606 112.293945 67.018021 95.671547 70.039909 81.54879 73.028587 120.413597 78.033531 63.886372 83.029495 383.008606 85.029182 396.05777 92.036644 176.300903 92.048859 42.4076 100.019096 41.84317 103.029533 144.851715 105.044991 1087.965088 105.05584 53.671703 107.048546 229.95929 108.864372 18.264246 109.028557 38.681595 109.044891 25426.171875 109.056671 230.612 109.348946 11.862607 109.994621 13.186282 117.044472 148.295349 118.039108 151.958801 119.02372 852.987488 119.031982 99.010887 120.044357 76.645943 120.055679 468.192017 121.037506 221.70816 129.044586 52.056946 130.040543 906.043579 131.052902 33.628277 133.064789 42.90818 134.059082 1635.273193 135.073822 106.62841 136.050735 697.300232 137.039993 84.032623 145.050049 308.247711 147.041824 215.306519 147.049179 73.190201 147.056091 116.624588 147.066437 18509.099609 147.078064 109.591507 147.083008 167.343674 148.063095 57.049633 148.077271 67.554665 148.115051 40.479156 155.03389 53.064095 155.04953 104.425148 156.044388 177.981644 158.035233 59.734615 159.067886 50.943035 160.052155 115.252808 160.072357 45.544491 161.045929 756.260254 162.077927 91.932549 163.061447 1237.55249 172.061707 1226.661865 173.045807 122.954811 173.082687 110.716156 174.076477 1271.013672 175.061768 10501.357422 176.056793 156.504288 176.071426 40.43219 176.606766 30.855854 179.049606 87.751831 185.066544 44.231224 186.076889 268.714203 188.057465 901.455383 190.072586 268.733643 190.079636 95.172737 191.055786 228.822754 193.070648 57.489231 200.059235 52.735428 201.060654 50.925446 201.077896 168.436798 202.07251 18461.615234 202.099335 51.155521 203.084549 91.201607 209.058456 63.329319 210.076538 21.988995 214.070526 52.137428 214.07663 111.641327 217.072998 107.056389 229.063873 112.0439 229.072098 579.270142 247.08287 294.530945 256.082367 111.059013 257.079376 19.870249 265.095612 104.270874 274.090576 79.21637 274.096863 264.684601 292.105377 217.957779 401.12558 105.185326 428.137482 642.304932 428.172791 45.514324 END IONS BEGIN IONS TITLE=CCMSLIB00016271062 PEPMASS=370.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pirodavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1 INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3 INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271062 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271062 SCANS=7279 41.026798 42.702259 42.034206 236.394012 43.028435 32.456051 44.049824 47.077404 51.023663 29.22381 53.025688 71.876038 54.034107 144.616913 55.041382 248.462585 55.054234 172.559158 56.049515 338.170624 65.039124 57.145893 66.033791 27.102392 67.041321 132.490479 67.055061 189.453598 68.049942 586.290466 68.063103 24.591213 69.070435 40.418156 70.065102 111.072113 77.039413 54.03545 78.033669 217.098785 79.028015 62.182007 79.05574 53.298183 80.049133 226.165985 81.044525 41.245106 81.057602 496.209686 81.06945 111.788826 82.052483 45.106167 82.065155 2224.385254 83.061234 34.198845 83.072632 685.609192 83.08712 87.017616 91.055023 46.952564 93.033356 59.199245 93.045074 174.223465 93.070587 65.201546 94.052071 809.300049 94.064957 298.972168 95.049309 43.326077 95.053909 48.442272 95.060394 3064.8479 95.067352 37.84758 95.07235 111.154579 95.085091 127.990349 96.068382 448.014435 96.080582 269.425598 96.084724 38.880997 98.096657 75.142403 105.04599 25.15242 106.051903 48.300838 107.060257 178.040527 107.074142 42.622234 108.06839 873.854187 108.080193 142.334824 109.063423 592.998779 109.072113 47.466553 109.090607 38.36797 110.079025 49.531277 110.084938 107.194969 110.096764 480.16629 110.104507 23.580814 111.100441 25.331131 112.112312 1121.56665 120.056961 27.39308 120.069672 42.687519 121.02861 331.320526 121.064255 39.824692 121.076111 1022.743225 121.083092 30.165676 121.091988 23.802107 121.501877 30.25139 121.95285 23.976587 122.071136 4833.307129 122.083923 1156.192505 122.096184 24.417109 123.071465 26.088102 123.081879 61.73238 123.094528 84.664841 131.060059 30.2836 133.075836 240.192032 133.083908 28.598648 134.071213 1531.339722 134.084793 96.61174 134.094513 50.085609 135.091751 297.896606 136.087494 1256.817139 136.099716 125.916985 137.087128 52.429832 147.078964 33.466984 147.090714 126.754997 148.087204 1416.465942 148.09613 76.649803 149.087265 90.134483 149.107498 69.501778 150.1026 227.839813 150.116425 77.236313 159.090652 111.375069 162.102402 943.75 162.116302 39.461239 163.110764 32.45018 163.122665 71.734894 163.134995 50.81905 164.125122 38.83691 175.109314 36.714653 175.125793 55.256824 176.117767 1350.526123 176.127975 32.924221 177.126129 282.861633 190.13472 314.861877 202.130264 46.490765 204.135056 24.953388 204.149323 18388.076172 204.163544 54.270412 204.168594 60.290939 205.16188 86.272537 206.16156 40.593376 206.224213 22.217142 276.160522 67.83831 324.17041 198.152908 324.178619 40.960098 342.171875 96.695457 342.181427 2234.756836 342.201477 45.307964 343.178162 54.126175 370.183014 44.373474 370.194305 35.519886 370.212433 13540.387695 370.236237 90.542755 371.229645 89.714195 371.250488 34.838692 END IONS BEGIN IONS TITLE=CCMSLIB00016271063 PEPMASS=313.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=praziquantel [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271063 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271063 SCANS=7280 36.595791 15.808598 37.008732 62.2911 39.023643 222.218414 41.038937 362.999695 44.04985 215.383301 53.038746 280.457855 55.054558 13616.111328 55.061806 122.01947 55.676136 13.404539 55.808353 12.872832 72.044365 950.597168 81.070702 83.734901 83.085724 11034.691406 83.095154 39.428104 91.053131 124.512939 103.052933 100.408226 105.06974 429.851776 111.079628 51.181019 115.054199 139.762726 117.057251 242.567123 117.069641 833.268982 119.084671 89.749847 127.05584 41.653843 128.061523 208.03598 129.069656 1796.276611 130.06424 398.38504 132.081009 6160.866211 144.08078 245.126221 144.087738 48.089367 145.090698 270.249054 146.096451 1896.278076 158.096466 793.500854 159.110901 24.480572 174.091675 4112.543457 175.122589 1136.661011 175.127243 36.800701 175.149872 19.880968 185.108292 42.281719 203.118317 8303.859375 256.169403 289.677673 285.197571 370.877869 313.187866 264.298096 END IONS BEGIN IONS TITLE=CCMSLIB00016271064 PEPMASS=395.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BNC375 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(NCC2C(c3ccc(S(N)(=O)=O)cc3)C2(C)C)cc(Cl)cc1 INCHI=InChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24) INCHIAUX=LWWDCTBUJUEFDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271064 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271064 SCANS=7281 20.455462 101.0 20.674116 137.0 25.040796 138.0 39.023567 195.0 39.383484 132.0 41.038048 254.0 43.054993 671.0 44.979481 130.0 52.472862 128.0 58.065918 205.0 59.049206 554.0 69.084976 103.0 72.985641 122.0 79.053703 403.0 79.98069 112.0 80.062943 140.0 90.035645 211.0 91.055206 1646.648193 91.065193 206.0 99.000809 176.0 102.046684 101.0 103.055054 225.0 105.06884 983.0 108.045532 483.0 109.011047 281.0 113.418121 101.0 114.010338 224.557022 115.054153 6471.0 116.045204 184.0 116.071037 251.0 117.056404 186.0 118.073067 202.0 118.078186 141.0 119.047844 123.0 122.048271 118.0 122.477226 117.0 123.068481 1080.0 125.006187 237.0 126.009949 101.0 126.018761 98.0 126.641914 122.0 127.053535 858.997803 128.06218 12064.0 128.073349 139.0 128.953613 147.0 129.085495 115.0 130.063599 151.421341 130.092209 113.0 131.04805 188.0 131.071381 1402.163086 131.086029 1679.884155 132.079941 2627.0 132.090057 258.0 133.030365 138.0 133.065414 110.0 135.026825 284.0 136.762512 100.0 141.069992 4359.0 141.08136 125.0 141.159531 105.0 142.005737 417.898285 142.077606 26277.625 142.094437 364.505768 142.903732 128.0 142.941574 134.0 143.013275 23363.0 143.022598 168.320007 143.030411 111.68 143.06514 287.263153 143.074158 145.0 143.085999 119107.0 143.100601 1780.0 143.441147 128.0 144.002792 136.935776 144.080383 242.098511 145.010254 3119.606689 145.027832 136.0 145.063873 364.0 145.100616 875.0 147.024063 388.0 147.035858 107.0 151.023056 179.0 152.843597 136.0 153.000717 374.0 154.003311 298.0 155.061905 291.3237 155.085358 225.0 156.093658 293.0 157.078293 134.0 157.101486 14552.0 158.036957 21245.0 158.051544 190.0 158.109451 15965.365234 159.104401 113.0 159.832291 108.0 160.10643 98.0 170.037415 100.0 171.079407 132.0 172.087479 140.0 173.095139 302.0 174.123337 218.476547 174.130127 492.523438 175.056763 409.0 175.112411 486.0 175.121185 146.0 175.130112 237.0 185.041565 541.0 185.106903 1549.220459 186.050644 238.0 196.042297 105.0 221.061966 349.192993 222.066559 149.0 239.100159 100.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271065 PEPMASS=516.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCOC(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1OC(=O)OCCCCCC INCHI=InChI=1S/C23H37N3O10/c1-3-5-7-9-13-32-22(29)35-18-16(15-27)34-20(26-12-11-17(25-31)24-21(26)28)19(18)36-23(30)33-14-10-8-6-4-2/h11-12,16,18-20,27,31H,3-10,13-15H2,1-2H3,(H,24,25,28) INCHIAUX=AHXVNGNACVSRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271065 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271065 SCANS=7282 37.007626 262.482208 38.015541 293.053955 39.02346 1847.515259 39.031055 145.760132 39.610893 134.739456 41.039124 7331.364258 41.421486 65.589333 43.018135 6416.561523 43.026947 51.199345 43.054863 8572.067383 43.714546 78.710915 45.034107 4885.459961 45.043755 116.479736 47.012981 509.749786 49.028095 188.691055 53.039192 1022.124878 55.018024 8656.633789 55.029018 860.051392 56.01437 221.47641 57.033733 28304.441406 57.043671 339.891235 57.070236 2879.778564 57.139175 49.779163 58.028999 161.040527 58.233036 79.220016 59.049313 2109.193848 61.028309 2731.375 63.008041 2482.038086 67.017494 125.169151 68.036835 357.318451 68.9571 72.929283 68.964134 81.349464 69.007835 203.998352 69.033951 112733.609375 69.04393 3155.403809 69.11541 104.301071 69.274948 369.632324 69.280373 314.902374 69.838951 39.949959 69.898247 41.919769 70.029556 214.452362 71.013 14310.106445 71.049057 168.189835 72.981613 137.22084 73.028427 12485.523438 77.100723 71.610832 82.013023 160.27005 82.040207 15904.611328 82.051094 189.865875 82.055176 68.362839 83.023613 544.023804 83.037224 155.290726 83.048058 1010.084167 84.954674 47.610008 84.978401 69.700577 85.017906 224.281219 85.028786 125405.117188 85.039879 2995.056152 85.101181 3902.821045 85.107048 217.67244 85.296028 267.192291 85.30162 215.112061 85.607353 39.03019 85.773987 42.330437 85.940521 64.630684 87.007828 441.977905 87.044113 7693.834961 87.829277 67.950783 89.022888 364.614105 95.023964 67.799835 96.92485 102.40033 96.942413 76.519417 97.004929 161.090561 97.028458 131347.125 97.040436 2734.275635 97.314941 205.852341 97.322517 187.902374 97.376274 36.529778 97.55822 40.239868 97.844551 53.320099 98.02459 76.48407 98.254951 38.440033 101.023712 109.810173 103.039246 1724.598022 105.018608 343.30188 110.034843 8492.994141 110.053017 170.331253 111.01915 328.662506 111.042511 10401.481445 112.027245 313.49173 115.039268 78743.179688 115.05233 792.218079 115.719528 42.590157 116.053528 114.571121 127.766739 57.880066 127.972069 35.949959 128.031769 179.031006 128.045746 196380.515625 128.059555 5072.762207 128.153915 51.16103 128.218079 101.704567 128.230072 44.160461 128.374466 480.39328 128.381531 465.363922 128.813843 42.250206 128.82988 38.490074 129.018692 898.346313 129.554611 71.060379 133.049377 3153.766602 133.821747 65.51075 159.028702 10380.296875 177.0289 142.965927 177.03949 66408.953125 177.05545 592.113708 177.427399 88.490898 177.435379 78.800659 177.911667 70.159637 195.049576 165.418533 203.017654 283.608368 204.024002 78.019852 212.13916 1273.439209 221.029373 2926.534668 261.132446 681.057922 262.135712 114.059555 END IONS BEGIN IONS TITLE=CCMSLIB00016271066 PEPMASS=538.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCOC(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1OC(=O)OCCCCCC INCHI=InChI=1S/C23H37N3O10/c1-3-5-7-9-13-32-22(29)35-18-16(15-27)34-20(26-12-11-17(25-31)24-21(26)28)19(18)36-23(30)33-14-10-8-6-4-2/h11-12,16,18-20,27,31H,3-10,13-15H2,1-2H3,(H,24,25,28) INCHIAUX=AHXVNGNACVSRQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271066 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271066 SCANS=7283 41.04129 57.977543 43.05444 115.762321 78.034012 103.143478 97.028267 194.27417 128.04509 524.231567 164.05394 252.907043 182.095245 154.499374 194.057205 171.344666 242.076904 86.085777 264.058777 244.96756 286.067474 660.018433 308.047699 297.665558 320.120056 212.571121 392.1427 3919.66333 END IONS BEGIN IONS TITLE=CCMSLIB00016271067 PEPMASS=482.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=914778-92-0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271067 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271067 SCANS=7284 55.054596 71.938019 77.038696 329.637756 79.05426 1685.7052 81.03196 59.315426 81.07032 2174.681641 97.009514 373.977936 105.069466 88.63636 111.080276 5349.481445 121.099823 98.805786 122.060394 146.720383 165.072647 559.386902 206.062332 631.212646 218.103424 86.695587 225.152695 152.422867 230.099503 98.12397 240.081848 160.296143 242.100067 767.973877 244.076981 356.804413 258.094238 286.544067 258.129669 798.076538 268.115723 1010.698547 286.125854 8878.52832 288.120483 157.910477 300.141205 7423.806641 301.155457 101.295456 302.133667 610.122742 318.152191 8469.038086 319.173889 214.529587 340.134705 1807.179688 358.146423 422.946014 438.242706 1259.863892 END IONS BEGIN IONS TITLE=CCMSLIB00016271068 PEPMASS=460.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=914778-92-0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1 INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30) INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271068 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271068 SCANS=7285 55.055653 468.0 79.054039 236.0 81.07003 736.0 82.064484 22.0 82.125671 11.0 97.101402 527.0 111.080727 608.0 120.09375 70.0 128.05983 123.0 164.057449 83.0 166.435791 22.0 190.065338 71.0 206.065765 169.0 226.066452 122.0 232.080429 86.0 242.099091 226.0 252.139877 108.0 258.13092 323.0 260.110138 113.0 268.114746 532.0 268.140106 69.0 286.067871 98.0 286.128204 925.592896 286.152893 48.0 287.80249 35.0 300.143341 605.653015 300.154175 64.0 300.562469 48.0 301.140015 25.0 302.1138 53.0 304.178406 86.0 318.153748 645.0 319.756409 28.0 385.319977 11.0 598.833069 11.0 813.106873 11.0 856.632507 11.0 1096.019531 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271069 PEPMASS=540.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Olacaftor [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1 INCHI=InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34) INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271069 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271069 SCANS=7286 37.007889 134.814148 39.022976 829.450439 41.039261 1123.209229 43.054951 460.82486 53.038685 368.364807 55.044846 146.348679 55.054565 53565.796875 55.063351 532.823547 55.270309 94.106575 55.552219 15.162829 55.736465 17.427961 55.819065 11.0 57.070408 1764.023804 65.038719 83.223358 67.054443 6658.081543 67.061409 98.488487 69.070251 15063.058594 69.080002 132.776642 69.758423 16.795395 77.038902 1826.298462 79.053535 270.028137 83.085052 609.048706 88.243912 81.790298 91.053909 222.664963 93.07 1437.593384 95.085533 19993.361328 95.09166 179.172455 95.098488 76.625977 96.513725 49.24638 96.850868 28.641941 97.085464 58.925823 97.101357 32081.986328 97.112457 244.612991 99.080475 314.082733 105.046547 168.697372 133.046677 87.185852 141.001099 203.455261 155.060638 94.172203 161.03952 229.990631 175.070648 111.907074 188.049942 1283.670288 203.060776 920.676208 216.044785 712.984375 230.074524 411.808014 231.056198 529.972717 233.072281 4588.915039 258.067474 221.366608 259.077301 381.566132 259.091125 105.036674 271.089294 516.300476 272.108551 489.223938 273.139954 272.697357 286.13446 334.943756 286.933685 82.990623 287.119598 22519.976562 288.232452 46.265133 289.135162 14634.625977 290.154785 66.697365 298.135437 1028.390015 299.118652 6418.123535 300.111389 207.525986 301.092804 21.009375 305.131409 243.399017 311.119537 66.50724 311.157745 115.84227 312.127747 103.134705 312.164825 77.037498 313.17868 126.925819 313.188263 70.051155 314.131073 687.314819 325.173035 330.551453 326.142883 365.747711 327.13266 101.743736 327.15097 6934.476074 327.185181 161.68779 341.168701 558.892822 341.204742 65.223358 355.218536 2474.216309 357.233673 597.443054 365.203003 2129.645996 380.215149 98.418587 382.229706 398.660706 383.213806 43303.992188 383.350342 16.641941 383.9133 35.776646 384.592712 15.418586 385.161774 25.846546 385.573792 20.172203 385.959381 27.21398 388.079041 115.40921 400.077576 127.061516 401.22403 946.64325 427.113251 1601.675049 444.139008 6632.256348 444.189911 87.782547 540.20752 66.030525 540.232727 14277.574219 540.253723 137.558868 541.295837 44.958225 END IONS BEGIN IONS TITLE=CCMSLIB00016271070 PEPMASS=423.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=1373268-67-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1 INCHI=InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31) INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271070 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271070 SCANS=7287 41.029739 10.660082 55.054073 144.439728 56.049759 121.065781 84.081848 425.513214 126.128021 823.238525 END IONS BEGIN IONS TITLE=CCMSLIB00016271071 PEPMASS=491.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIX-01294 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(OC)cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCCN(C)CC3)nc2c1 INCHI=InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31) INCHIAUX=OSXFATOLZGZLSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271071 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271071 SCANS=7288 44.050255 214.776016 70.065125 101.36599 72.080757 2684.181396 72.091949 102.757996 82.064789 99.346779 91.054192 9186.461914 91.06163 210.368179 98.096336 173.270447 172.112839 1566.069458 174.127747 2045.69043 174.144043 119.944572 246.127243 94.193596 261.131348 235.919525 273.133331 28.090841 287.153503 41.91436 315.182892 247.667786 318.192108 71.629936 422.257172 290.696442 432.240173 61.135719 434.254608 2357.805908 491.312622 4136.62793 491.344635 17.623104 END IONS BEGIN IONS TITLE=CCMSLIB00016271072 PEPMASS=266.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=anisomycin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 INCHIAUX=YKJYKKNCCRKFSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271072 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271072 SCANS=7289 41.038715 138.57579 42.03397 297.700745 43.018208 1274.931152 45.033867 100.431473 51.024353 123.552094 52.031181 202.62323 55.018616 239.669128 57.033512 56.207371 60.044224 1036.726318 65.038589 396.525696 69.032623 188.292908 70.065567 493.237854 72.044334 38.118481 77.038452 4089.073486 78.039421 71.843567 79.054077 73.158417 80.048523 254.310196 81.033508 186.00415 84.044495 685.83136 91.054146 4444.072266 91.060814 174.050644 93.069298 739.088745 95.051117 158.941299 98.060524 250.757599 102.045891 378.864655 104.063469 206.079498 105.034088 98.343719 105.043877 89.461685 106.041351 1053.237427 115.053879 626.114929 116.04969 88.41346 117.055984 205.989365 118.04126 182.275192 119.050385 169.238754 120.056519 89.408333 121.064987 37963.632812 121.075798 308.003113 122.075882 59.959953 122.128891 29.727516 123.080811 92.498444 127.055679 235.119659 128.061752 540.185547 130.041992 441.021149 130.065155 545.583801 132.044754 86.176033 132.056458 428.116425 134.060013 298.339417 134.070419 136.952057 135.044098 116.260368 135.079681 303.088928 144.056717 1161.43811 145.054871 86.349258 145.071884 99.203362 145.089081 171.063553 147.080795 863.054871 149.083984 154.360092 149.096664 300.268738 150.091324 335.608917 155.060394 84.270218 157.085922 256.311554 158.060547 164.66246 159.081909 826.144287 160.077835 183.204346 161.097122 348.134338 162.091187 359.801788 171.078873 185.753067 173.083633 449.310333 175.098923 45.999275 188.106964 998.423889 191.097504 30.796028 206.117828 2905.963379 225.540176 13.485559 266.127777 56.50388 266.140717 310.225433 END IONS BEGIN IONS TITLE=CCMSLIB00016271073 PEPMASS=704.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Inarigivir soproxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36) INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271073 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271073 SCANS=7290 53.038677 73.44323 69.033211 56.92857 81.033546 3743.598633 97.029137 60.410423 111.044128 212.314865 113.000107 294.943481 113.005951 16.006481 113.035149 96.768059 125.034607 41.43018 129.054352 73.960945 136.042648 81.133057 136.061798 6947.860352 136.071075 65.417305 137.060211 149.483765 148.040314 64.1959 167.007324 31.181229 193.062469 13.385824 209.020538 112.434532 209.056244 55.927368 227.029343 79.341431 241.085846 44.913326 255.00914 243.89621 319.01416 30.880091 321.04895 159.361481 END IONS BEGIN IONS TITLE=CCMSLIB00016271074 PEPMASS=507.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Roblitinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N INCHI=InChI=1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36) INCHIAUX=BHKDKKZMPODMIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271074 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271074 SCANS=7291 99.092667 133.718872 117.045128 96.734909 175.08606 1654.081055 175.092804 213.995346 219.087677 627.555054 END IONS BEGIN IONS TITLE=CCMSLIB00016271075 PEPMASS=526.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Selpercatinib [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1 INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3 INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271075 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271075 SCANS=7292 53.039124 442.762207 67.055588 192.17186 81.032982 50.699997 92.048134 52.068222 93.057526 130.48027 94.065712 485.989136 122.060089 6483.443359 324.145966 173.178818 386.160461 40.474079 388.177795 273.836639 390.191223 40.509869 403.192719 65.415367 526.256165 259.460663 END IONS BEGIN IONS TITLE=CCMSLIB00016271076 PEPMASS=568.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Mezigdomide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1 INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40) INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271076 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271076 SCANS=7293 56.049793 130.296036 78.046364 353.849121 82.02861 158.89653 84.043625 466.529022 91.053917 454.151489 93.033104 49.930717 103.054161 222.70253 104.062126 11572.0 104.072029 84.927696 104.076927 16.337313 104.081108 19.53574 105.06472 79.632942 105.085365 63.11816 115.051353 66.000557 115.056664 32.053806 119.049812 53.36211 121.030281 96.94001 124.038177 150.847504 131.05014 76.426048 131.087204 60.696327 141.069702 85.206245 142.082596 14.217184 144.078217 21.082108 144.087692 65.066132 148.039093 366.168365 148.049591 42.409275 150.054184 98.821602 162.057877 22.775528 163.067337 1302.847046 163.075958 23.002167 169.063538 72.71096 175.068405 109.631767 179.086914 81.191528 181.100601 270.760162 186.091461 2031.583984 187.064636 26.566929 187.076126 106.14859 188.068573 31.619223 191.081635 98.17556 194.073105 68.568741 203.085938 193.223541 203.089935 53.450649 204.093277 782.302979 205.100296 1869.568237 206.095459 31.198299 207.079453 86.92495 209.096313 2067.253174 210.093597 103.035339 216.092224 272.159271 217.066177 40.417351 224.107147 280.650024 231.075806 90.422699 235.065796 53.309341 235.075882 1345.103394 252.102203 3788.914795 252.120148 20.36458 252.139908 28.673904 253.098236 20.975779 253.130264 39.08493 258.062134 30.166803 259.068878 32.840321 259.073212 43.955986 270.11731 39.635677 272.075958 51.600445 290.117767 1114.948486 292.090363 25.54092 307.146423 137.966034 308.156219 819.842407 318.102966 25.68298 318.11261 269.22821 319.122498 51.261364 335.138885 3293.956787 336.125275 75.62941 363.134338 3418.330078 365.240234 20.620401 457.204102 291.528015 495.217926 98.513092 568.235168 2756.640869 568.264648 37.9002 570.230896 26.009609 570.27002 17.121349 END IONS BEGIN IONS TITLE=CCMSLIB00016271077 PEPMASS=361.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C14H18N4O6/c1-7(2)12(21)23-5-8-10(19)11(20)14(6-15,24-8)18-4-3-9(16)17-13(18)22/h3-4,7-8,10-11,19-20H,5H2,1-2H3,(H2,16,17,22) INCHIAUX=OSRWNARMUAPZFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271077 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271077 SCANS=7294 95.030228 39.913818 112.050735 158.16246 134.035461 75.725822 291.092133 77.802109 END IONS BEGIN IONS TITLE=CCMSLIB00016271078 PEPMASS=339.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O INCHI=InChI=1S/C14H18N4O6/c1-7(2)12(21)23-5-8-10(19)11(20)14(6-15,24-8)18-4-3-9(16)17-13(18)22/h3-4,7-8,10-11,19-20H,5H2,1-2H3,(H2,16,17,22) INCHIAUX=OSRWNARMUAPZFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271078 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271078 SCANS=7295 42.034855 26.793697 43.055008 243.023605 55.018112 78.35556 67.028946 255.308319 68.013428 165.943054 69.044731 2530.073486 69.050407 94.810677 85.027916 239.160233 89.059883 89.634483 94.039589 2585.643311 95.023827 7041.937012 96.007927 339.790497 105.190559 36.091469 111.545586 44.572948 111.985893 16.248348 112.040352 30.795191 112.050652 54047.140625 112.062233 456.654144 112.142281 24.882385 112.365662 54.685917 112.686745 17.069405 112.873283 48.042347 113.047607 739.205383 113.215279 13.868797 113.27993 30.799973 114.981773 11.988795 117.272934 10.116937 1176.136841 11.817751 END IONS BEGIN IONS TITLE=CCMSLIB00016271079 PEPMASS=477.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=loperamide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271079 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271079 SCANS=7296 42.033985 42.355274 44.049469 108.528351 58.065319 36.722469 72.044388 7453.009277 72.052734 65.05851 74.060532 187.712952 77.040283 84.594894 84.080917 50.441227 91.055061 351.369293 105.0336 327.007874 107.050133 66.81218 112.076538 126.35273 115.054153 1395.669434 134.098022 126.363281 147.068542 60.155163 152.063248 36.966228 160.074936 36.889561 160.111816 106.250053 165.070419 46.318279 167.084335 554.758362 178.076004 99.969063 193.100098 172.70314 194.105286 45.291752 210.127762 6685.231445 210.139709 54.191265 210.154694 51.849777 210.163895 36.439396 211.147369 39.894348 224.08429 88.24688 225.088745 73.363228 238.122269 691.841431 238.156937 67.942757 265.851227 16.527523 265.971313 25.017748 266.010468 32.621727 266.119629 59.041264 266.154175 51112.53125 266.173462 432.483673 266.309326 29.933544 266.628326 15.963257 266.637634 57.872272 266.932159 20.675535 267.169281 47.406311 267.237518 23.243563 267.293549 30.607702 267.331604 22.455193 267.594971 11.382328 267.878754 15.340679 268.352417 22.362709 268.67807 16.41143 269.002045 26.607719 391.226562 32.23164 477.235565 58.069878 END IONS BEGIN IONS TITLE=CCMSLIB00016271080 PEPMASS=432.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UNII-R4UJ6H32NN [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2c1sc(CN1CCOCC1)c2 INCHI=InChI=1S/C21H22ClN3O3S/c1-24-13-18(20(27)23-11-14-2-4-15(22)5-3-14)19(26)17-10-16(29-21(17)24)12-25-6-8-28-9-7-25/h2-5,10,13H,6-9,11-12H2,1H3,(H,23,27) INCHIAUX=WRWZKICFIPWGNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271080 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271080 SCANS=7297 100.075081 122.596527 125.014862 1390.307129 192.009476 286.944458 192.020813 57.029819 206.025711 176.804489 221.038177 42.897839 291.079681 1862.248047 737.211975 11.075772 END IONS BEGIN IONS TITLE=CCMSLIB00016271081 PEPMASS=301.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlorcyclizine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3 INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271081 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271081 SCANS=7298 32.013222 60.779129 56.048618 24.377047 61.97551 59.300209 70.064201 159.216309 87.090263 40.896618 98.999405 25.169939 139.05191 64.973953 165.022141 27.995068 165.069656 17581.4375 165.08197 44.630596 165.772476 13.505221 166.01384 29.887619 166.077606 23891.322266 166.093491 96.208412 166.100632 38.41333 166.106308 25.123583 166.155548 21.324417 166.241394 34.788368 166.2957 16.051168 166.642395 16.781237 166.787903 29.03611 166.824417 24.166889 166.847931 15.761719 166.92424 18.311922 166.982513 23.241737 167.091293 170.830444 167.162598 10.983258 167.174774 31.046833 167.872803 18.417007 183.081177 169.550064 193.076263 204.52565 199.032471 117.582878 201.04657 23274.742188 201.063919 67.599976 201.265762 38.48457 201.467865 19.925079 202.167419 10.177439 202.831467 13.580055 202.941879 27.425741 203.0439 1858.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016271082 PEPMASS=494.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C26H31N5O5/c1-3-4-6-11-21(32)36-20-13-19(31-15-28-23-24(31)29-26(27)30-25(23)34)16(2)18(20)14-35-22(33)12-17-9-7-5-8-10-17/h5,7-10,15,18-20H,2-4,6,11-14H2,1H3,(H3,27,29,30,34) INCHIAUX=SWHGDCJAPUGVNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271082 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271082 SCANS=7299 31.57383 42.668209 53.038429 55.00164 56.600826 48.699707 65.038399 1107.200684 71.08609 255.721054 80.948006 68.950516 81.07019 418.3284 91.038345 103.039268 91.044167 22.650509 91.054199 34820.640625 91.06295 75.481163 91.066284 94.546478 91.331764 13.575768 92.049706 23.698393 92.067001 31.796072 109.051102 191.764648 109.0644 415.890625 110.03418 689.675354 134.047241 54.506435 135.029846 1948.072632 135.039597 80.100197 152.056473 11893.082031 152.067093 129.199127 153.040405 103.219421 153.054535 594.849304 242.102707 174.816315 343.186615 21.83255 END IONS BEGIN IONS TITLE=CCMSLIB00016271083 PEPMASS=426.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCCCN1CCOCC1)n2 INCHI=InChI=1S/C17H27N7O6/c18-16-21-13-10(14(28)22-16)20-17(19-2-1-3-23-4-6-29-7-5-23)24(13)15-12(27)11(26)9(8-25)30-15/h9,11-12,15,25-27H,1-8H2,(H,19,20)(H3,18,21,22,28) INCHIAUX=VBIUCKRXKOQEGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271083 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271083 SCANS=7300 55.018295 249.050919 75.046486 111.711494 85.028915 82.875847 85.075912 367.247253 97.54287 43.762417 100.075569 1886.606567 111.065269 40.560661 128.107132 1745.754028 137.081985 1186.851074 140.055405 114.44416 162.040222 317.302063 162.077637 467.292969 165.078217 516.358337 166.059219 606.358032 179.0672 3099.783203 190.072495 1805.022705 207.098495 38127.789062 208.626602 21.58956 294.155945 10.868574 294.167236 14169.22168 294.285767 31.603107 725.912292 10.27746 END IONS BEGIN IONS TITLE=CCMSLIB00016271084 PEPMASS=292.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(O)CC1n1cnc2c(OC)nc(N)nc21 INCHI=InChI=1S/C13H17N5O3/c1-6-7(4-19)9(20)3-8(6)18-5-15-10-11(18)16-13(14)17-12(10)21-2/h5,7-9,19-20H,1,3-4H2,2H3,(H2,14,16,17) INCHIAUX=BIFQVOPAFPYSHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271084 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271084 SCANS=7301 35.422943 25.679766 37.006725 30.083389 38.012913 66.606865 39.02356 506.258514 41.038887 764.985229 41.048832 55.745472 42.033932 273.879547 43.018711 387.515472 43.029102 270.34256 51.024742 62.216965 53.03867 1305.693115 53.043221 165.500595 55.018551 102.218285 55.054436 95.224953 55.978897 35.476006 57.044949 215.20842 65.038963 179.461395 66.046669 194.421494 67.028976 1460.457275 69.043922 106.24926 69.069946 95.569679 77.038719 655.824219 79.029099 82.59108 79.054123 5516.138672 79.062119 159.069336 80.023941 287.191101 81.006187 32.627544 81.048271 58.246086 81.069977 7008.163574 82.040222 730.906982 82.88443 20.034063 85.064095 207.883163 91.053795 545.897522 92.024422 179.285324 93.007576 122.606926 94.040367 786.322327 95.049896 32.264889 96.055191 111.649704 97.040245 46.225006 97.064751 815.762878 106.991249 16.377892 107.022705 136.035904 107.034714 1550.375854 107.043236 131.523941 109.026405 563.391907 109.05072 1287.555664 109.065109 237.127731 110.034683 3721.344238 121.049973 1554.379761 124.051003 1060.277588 125.045135 94.119423 128.044327 50.747677 134.046036 6741.782227 134.054199 269.171844 134.060394 22.918758 134.532196 15.35249 135.030258 4049.814697 136.178879 12.504456 148.063248 143.750229 149.045624 15298.100586 149.055923 86.676994 149.067841 14.40551 150.040848 184.651123 150.072617 13.794984 150.504776 20.346048 151.048996 1249.253906 153.039139 121.279297 153.04393 91.335411 154.043976 93.600586 166.031097 31.321268 166.072205 30700.628906 166.085754 107.806442 166.452637 18.597151 166.769073 26.657858 166.794205 31.261599 166.983917 46.888584 167.009415 13.18347 167.055283 288.205597 167.065582 135.990448 178.073013 194.668793 205.094101 12.92794 244.121674 339.145111 256.121887 72.274109 274.130676 51.569012 292.141418 496.632751 END IONS BEGIN IONS TITLE=CCMSLIB00016271085 PEPMASS=438.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=13484-66-7 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27) INCHIAUX=DWVANBHPEPSMOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271085 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271085 SCANS=7302 35.998695 25.815454 39.024288 101.659309 42.640957 55.824623 51.023941 12.786962 55.018135 37.134266 65.03891 219.829803 69.033821 252.044022 71.922241 13.604297 75.794243 21.239777 90.72998 19.441553 91.016212 20.679426 91.05423 16895.470703 91.06588 221.474396 91.078285 21.261982 97.028336 2475.183594 98.984116 202.034485 123.599205 35.641453 136.062668 169.81485 148.062073 431.363831 157.074448 37.537071 209.084167 77.00341 226.108841 16045.436523 226.122223 82.747917 226.835114 23.593153 227.292404 51.365036 228.73584 10.145145 268.118225 45.92889 323.132385 27.719301 340.138947 76.132507 END IONS BEGIN IONS TITLE=CCMSLIB00016271086 PEPMASS=416.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL7132100 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCc3cnccc3)cccc21 INCHI=InChI=1S/C20H17NO5S2/c22-27(23)14-19(28(24,25)16-7-2-1-3-8-16)20-17(9-4-10-18(20)27)26-13-15-6-5-11-21-12-15/h1-12,19H,13-14H2 INCHIAUX=RASQDPGPVPJOFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271086 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271086 SCANS=7303 65.038971 2446.784424 65.636078 15.4168 65.681854 15.72295 79.04155 452.197784 91.054298 55.511639 92.049278 27651.958984 92.059738 175.515564 92.32811 44.920582 93.046021 327.006317 93.057083 30754.556641 93.069191 261.574463 93.267967 22.60216 93.522354 36.286102 93.644974 29.741079 93.744644 30.455225 93.894424 34.340328 94.264542 13.224174 97.010162 206.967178 106.065552 99.673767 108.044136 1659.531128 110.060661 95.085075 117.055397 314.707855 118.065086 1184.264038 119.048538 67.723289 125.005554 936.790588 143.019104 127.672783 167.071564 84.29435 168.081787 143.353043 180.081757 68.41571 181.085297 78.962982 182.096909 811.142822 183.010361 75.929359 183.067276 100.416153 184.076401 70.922226 184.104919 92.541458 193.086609 109.528954 194.09697 863.134216 196.075729 637.320496 209.083588 38.221004 210.09137 2228.223145 211.09877 2555.563965 211.119934 44.228504 228.047638 176.024475 234.057236 270.679718 239.036942 148.950958 274.041626 109.224976 274.052948 2211.788574 448.749634 10.48597 END IONS BEGIN IONS TITLE=CCMSLIB00016271087 PEPMASS=378.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Reduced haloperidol [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 INCHI=InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2 INCHIAUX=WNZBBTJFOIOEMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271087 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271087 SCANS=7304 27.484426 48.790806 42.034008 919.416443 43.054882 150.410995 53.038273 230.227814 53.044559 58.624718 56.04987 816.81781 57.069141 56.553474 58.028263 62.161697 67.053665 156.951294 70.06517 725.005737 77.038101 121.179573 80.050606 125.016434 82.065331 572.15033 83.028786 211.529358 84.08036 265.237091 86.059586 73.428688 94.065117 458.334198 95.030312 39.45602 97.044418 289.303955 101.03968 56.648281 102.046165 159.850662 103.055092 515.527954 109.044693 24073.142578 109.056854 393.133423 109.072563 42.102619 109.147797 78.868568 109.285973 23.376289 112.075485 162.405411 115.054634 50.384705 117.069778 69.145172 119.448509 12.577662 121.044174 912.024109 123.023659 895.457397 123.060173 414.052155 125.014816 633.645325 125.039818 152.224518 127.012459 82.330986 127.053261 165.534897 128.061478 1076.375244 129.06958 3128.939209 129.081009 109.079453 133.044571 380.535126 134.052643 3017.18335 134.06131 90.28299 136.179062 22.425152 137.015747 612.227417 138.995102 202.310898 139.013031 45.77494 139.031311 222.28334 141.069763 77.909737 142.077591 115.830254 145.04541 75.03302 146.052032 184.80687 147.059891 1730.986938 147.067947 30.383224 149.075958 25182.964844 149.090805 89.035339 149.787155 15.162343 149.818954 18.485159 149.834045 33.547085 150.322662 24.324362 150.355011 29.439247 151.030197 43.559753 155.059921 187.509995 161.074341 21.234846 165.045547 190.208679 165.069916 442.172211 167.064209 71.641556 178.103516 394.870575 194.073273 1110.203491 196.070816 206.073898 196.090851 27.586693 202.102829 58.054077 204.11908 713.732605 205.127747 46.688892 206.073578 559.122986 206.13446 620.105225 208.071747 181.481216 208.112244 112.684273 220.088882 48.504486 224.083328 1097.610596 225.090912 47.278584 226.080307 132.548767 238.09285 38.278622 238.101746 104.050148 341.269989 13.008115 342.142334 3953.568848 342.156586 89.763527 344.131317 36.011707 344.137634 308.245819 344.619659 33.894592 360.152557 7708.921875 360.174561 36.222572 361.143799 93.605667 361.916077 18.448786 378.163025 786.371521 END IONS BEGIN IONS TITLE=CCMSLIB00016271088 PEPMASS=380.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1 INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28) INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271088 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271088 SCANS=7305 36.421459 40.976128 56.048618 10.993631 64.019615 22.337097 70.028343 13.40227 70.064484 55.834557 77.038879 43.069668 79.053856 74.617805 81.029869 11.624981 82.064392 43.838615 89.038322 11.988175 90.033913 2705.909424 90.044128 74.221581 92.049789 49.350681 96.079605 59.431526 109.044563 1147.649902 109.057236 55.0574 115.05336 197.833755 116.048721 40.424747 117.045746 178.150497 118.02829 291.500763 118.03228 30.994118 120.046021 59.25526 129.072342 31.608866 133.039871 37.030308 133.044296 187.38858 134.050934 76.941406 135.060394 702.088562 144.04187 147.427658 145.03978 1485.452637 145.046402 10.857418 145.620132 40.261616 145.651321 11.668627 145.78627 13.238242 145.802246 14.876365 145.936874 24.638435 145.988922 11.60726 145.999084 42.972095 146.005188 20.34396 146.023361 38635.054688 146.041245 19.699598 146.049606 17.966646 146.26123 13.041384 146.365662 15.331131 146.380096 11.974745 146.4534 11.554968 146.46373 32.169868 146.671799 11.671801 146.686417 15.330139 146.715714 17.755058 146.908081 25.555037 147.054642 14.71563 147.060852 207.928055 147.178558 16.588165 147.219788 11.379541 147.429245 13.101557 147.541168 12.603876 148.017548 14.760962 148.109039 29.103672 149.076401 131.468597 150.077835 35.305836 160.068726 39.018585 163.051102 116.184731 171.055298 262.022003 175.09021 169.453812 188.946747 27.220356 189.013077 10.648946 189.05072 55.389156 189.065872 42334.253906 189.073593 73.777031 189.08226 332.116302 189.0896 10.660093 189.464493 24.489508 189.47319 21.656868 189.525452 21.673853 189.778244 16.823786 189.861282 11.158589 189.935608 14.391702 190.026901 10.734227 190.103973 12.077467 190.153458 14.46031 190.283615 10.739516 190.343094 15.929501 190.445236 12.969235 190.464142 20.371935 190.614334 16.642658 190.656219 10.784094 190.70079 11.296227 190.96756 24.127796 191.063461 22.555792 192.117767 825.170776 193.128754 17.001932 199.109818 14.581837 218.132294 167.843445 258.127686 71.168121 343.1474 30.373972 380.17691 2025.227417 380.188843 14.000792 380.21347 11.806665 381.167358 54.199368 381.177002 222.458527 381.191406 39.382847 END IONS BEGIN IONS TITLE=CCMSLIB00016271089 PEPMASS=564.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCCCCCCC)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C31H41N5O5/c1-3-4-5-6-7-8-9-13-16-26(37)41-25-18-24(36-20-33-28-29(36)34-31(32)35-30(28)39)21(2)23(25)19-40-27(38)17-22-14-11-10-12-15-22/h10-12,14-15,20,23-25H,2-9,13,16-19H2,1H3,(H3,32,34,35,39) INCHIAUX=MVASCDWCSCWNDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271089 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271089 SCANS=7307 57.069736 162.643066 65.039291 529.997864 71.084404 130.037567 79.053848 206.843796 81.069382 228.256073 90.974884 66.287712 91.054314 23085.681641 91.065491 174.399292 91.331764 22.543209 91.879684 23.007515 109.063614 381.350159 110.035477 277.848114 135.031555 582.840576 152.056625 10023.145508 153.041031 211.892639 153.063034 261.404175 153.184174 35.40419 564.310913 89.614594 837.755737 10.498121 1101.718872 10.501879 END IONS BEGIN IONS TITLE=CCMSLIB00016271090 PEPMASS=298.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=374750-30-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O INCHI=InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19) INCHIAUX=NVKAMPJSWMHVDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271090 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271090 SCANS=7308 61.0289 173.020782 71.012093 54.457085 82.040359 137.899643 85.029289 291.380829 99.043655 80.659615 107.034676 75.389786 109.050293 293.351257 110.034859 2031.876099 110.769089 18.936636 134.04567 296.684265 135.030151 3988.763916 152.056702 8340.916016 152.06839 107.193153 153.039017 127.778061 153.053223 108.763664 END IONS BEGIN IONS TITLE=CCMSLIB00016271091 PEPMASS=314.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=71079-08-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1 INCHI=InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19) INCHIAUX=XTKGXPFBKPYFDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271091 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271091 SCANS=7309 43.028919 480.986481 50.014957 197.087433 63.022701 173.025543 65.038818 580.796204 76.030746 1148.186157 78.034599 107.53553 79.023064 15.836548 79.054199 926.721741 79.059586 63.587582 87.074814 32.387405 89.038452 789.000793 90.033432 2938.656738 91.031204 58.381924 91.041862 322.907684 92.049286 2648.612305 104.025848 1079.927002 104.036179 29.113274 105.043037 18.287556 107.04921 262.528015 117.03334 58.467239 117.045204 1896.029785 118.052391 4729.624023 118.058304 77.162903 119.037766 122.795052 120.044121 7946.544922 120.064209 48.900894 121.042114 38.936428 135.044464 190.088898 135.056168 107.322319 135.079163 4652.500488 135.095932 64.647652 141.066147 49.553303 145.01033 13.364668 145.039673 13566.220703 145.051407 491.319122 145.05925 75.264511 153.069809 114.672127 162.067307 567.057922 165.069702 45.434223 181.06517 81.706421 181.086655 33.767056 182.096542 250.120407 270.124939 84.33242 297.085876 29.334826 314.113647 4723.557129 END IONS BEGIN IONS TITLE=CCMSLIB00016271092 PEPMASS=466.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AZD8055 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(CO)cc(-c2nc3nc(N4CCOCC4C)nc(N4CCOCC4C)c3cc2)cc1 INCHI=InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3 INCHIAUX=KVLFRAWTRWDEDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271092 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271092 SCANS=7310 44.049648 52.465336 59.048992 46.135033 84.08049 72.650124 86.062027 62.228214 102.091667 109.875092 282.120941 14.157731 295.119843 35.458992 311.134308 14.7555 324.143555 69.853783 336.158875 22.359945 350.16095 83.279694 365.178345 35.655144 367.177277 281.904358 381.193604 44.465107 406.191925 31.550682 408.169556 25.493191 408.203796 338.957367 422.218323 83.343018 422.231934 52.237667 423.220062 13.228881 424.209076 48.464855 450.206207 23.19084 450.212158 310.996368 450.217804 301.751404 466.085846 14.824907 466.191559 49.181885 466.227661 37.599136 466.245392 36434.5 466.269592 384.593536 466.330048 12.569827 466.873901 17.064014 467.197052 51.813419 467.209869 42.38224 467.269226 16.263586 467.306976 22.553467 467.620911 10.767915 467.785217 33.600719 467.895874 13.286036 467.950745 10.064217 468.216003 66.099434 468.225098 98.829361 468.299469 35.690853 468.50415 15.300298 468.522156 23.436903 468.813965 21.449572 END IONS BEGIN IONS TITLE=CCMSLIB00016271093 PEPMASS=438.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=FLUPHENAZINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1 INCHI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2 INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271093 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271093 SCANS=7311 42.034184 766.694519 43.054306 110.637695 44.049641 263.432404 45.033733 595.099548 56.049522 1749.270142 58.06509 974.745483 68.050529 196.262436 70.053375 74.57753 70.065033 15572.130859 70.074608 58.239685 70.693726 13.96557 71.072884 349.310547 72.045341 143.375748 74.0597 451.164124 82.064758 431.468628 83.060127 200.622482 84.04174 58.503307 84.08094 2465.627686 85.076859 139.118973 86.059258 420.821472 86.096222 1007.763611 88.075066 274.436676 94.065071 178.101044 96.080795 783.618713 97.07608 2381.752197 97.085663 22.587296 98.059967 205.086029 98.083755 10874.076172 98.096306 2826.876709 99.081627 189.240845 99.105072 218.372894 99.136696 20.25194 100.075638 17771.619141 100.098526 41.72324 100.901299 20.917902 101.048271 32.968609 106.065384 120.921028 111.089813 48.527946 112.099342 831.743469 113.106667 1695.565552 114.115463 96.222351 117.070633 174.793381 123.091431 94.700142 124.098991 345.754761 125.106735 755.866577 126.089172 68.557304 127.084984 74.686699 128.094452 2474.989502 128.127975 62.116745 131.117859 78.608444 139.123627 219.20372 141.101547 1408.987183 141.138626 1180.613159 143.117844 26453.392578 143.131592 355.149139 143.839386 18.70134 144.113846 267.246338 144.705582 11.76639 152.129791 38.679417 153.140442 110.881325 169.133911 161.563278 171.1492 21499.203125 171.164413 106.450584 172.241608 27.488588 172.289948 13.156856 239.074371 52.615471 244.058823 77.652031 248.067902 649.630493 258.037872 1475.705933 262.048767 214.321167 274.085114 59.343269 275.09021 144.875977 275.096375 79.543976 280.040039 4194.467285 280.057556 113.360565 280.069641 39.1586 290.085693 83.289597 308.072937 1643.072021 351.114655 56.144943 369.13208 65.613419 373.143341 196.364014 378.16571 208.871567 398.16922 1489.334595 398.188324 81.409988 418.173981 78.796875 438.18219 13904.270508 439.215759 64.620705 439.23468 61.867649 440.237793 18.600458 440.461914 25.55279 END IONS BEGIN IONS TITLE=CCMSLIB00016271094 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHLOROGENIC ACID [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23) INCHIAUX=CWVRJTMFETXNAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271094 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271094 SCANS=7312 51.023411 84.338799 55.01738 100.133446 55.054264 486.541931 57.033993 87.469589 63.022728 118.368919 65.038757 84.097824 67.054329 483.661102 69.033325 120.078018 77.038437 844.332886 79.054237 1287.321045 83.049042 1188.032349 85.028305 238.930511 85.034431 78.116013 89.038528 8013.885742 89.047203 113.467857 91.05368 82.261215 93.033356 391.893066 95.049454 90.867546 107.049744 2256.058594 107.064377 67.229034 111.043999 614.018738 115.038658 102.047455 117.033569 9696.106445 117.042 184.752274 117.048218 33.416794 121.026566 42.451771 135.043839 11554.591797 136.156143 19.555901 139.037354 48.097141 145.028488 6201.594238 145.036621 130.526321 145.041748 101.024117 163.019409 139.678497 163.039001 23949.787109 163.05368 219.774063 163.936157 21.141695 181.048126 19.930944 END IONS BEGIN IONS TITLE=CCMSLIB00016271095 PEPMASS=294.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=BIT225 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cn1cc(-c2c3ccc(C(=O)N=C(N)N)cc3ccc2)cn1 INCHI=InChI=1S/C16H15N5O/c1-21-9-12(8-19-21)13-4-2-3-10-7-11(5-6-14(10)13)15(22)20-16(17)18/h2-9H,1H3,(H4,17,18,20,22) INCHIAUX=WVROWPPEIMRGAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271095 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271095 SCANS=7313 44.013412 252.652405 67.042702 122.166367 113.040672 168.909546 127.05323 213.82988 138.047211 431.849976 138.936935 80.538742 139.054535 69018.585938 139.067612 1178.613037 139.073517 12.313156 139.161545 22.662596 139.97699 33.966202 140.015503 50.462318 140.049423 2944.828125 140.553177 30.463341 151.053726 3545.29126 151.22818 15.690524 152.047775 522.012573 152.070221 150.656448 153.020767 59.137821 153.069672 9423.555664 163.054306 1537.904419 164.051041 455.339661 164.06192 6362.174805 165.057083 3283.740234 166.053223 198.551117 166.064987 27709.535156 166.077744 341.228424 166.082443 55.09293 167.084183 30.827833 168.077393 141.918777 178.064621 2355.988037 178.077393 1114.178711 179.060532 862.332458 179.088654 295.18222 180.080475 11639.707031 180.099091 181.023926 183.06749 175.267151 190.064835 3888.184814 191.059677 570.266968 191.08757 61.238564 192.068283 49175.875 192.079453 134.711014 192.085236 361.681671 192.096817 47.631786 192.289978 17.140192 192.784164 12.183105 194.186722 55.308533 205.075027 1197.871094 206.083359 3417.669678 206.099152 59.95636 207.09169 47736.480469 207.1017 155.719696 207.109741 270.753448 207.116821 41.731026 207.508316 31.241516 207.842758 10.936376 225.102493 290.8815 234.09465 73.277863 234.103302 362.084412 234.954681 20.865534 234.983459 40.422321 235.087234 110925.234375 235.104599 3304.506592 235.204895 46.888908 235.531357 194.650726 235.540924 207.167328 235.917282 17.140192 236.074814 123.949509 236.118179 12.43975 236.138016 40.956577 236.297958 21.237759 236.377304 49.568668 236.41333 29.416233 236.819107 28.792286 237.787537 34.473038 END IONS BEGIN IONS TITLE=CCMSLIB00016271096 PEPMASS=473.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Linagliptin [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3 INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271096 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271096 SCANS=7314 42.033829 135.908737 53.039333 96.241943 56.050106 171.947662 57.0438 71.63604 67.054352 173.817886 68.048531 115.648575 69.044678 1270.640625 69.057579 81.971207 70.065407 199.125488 80.048836 376.188477 82.065605 503.959473 89.038719 66.585381 94.03981 302.673523 94.064743 505.990692 98.07122 167.171021 108.056801 72.683708 109.062477 174.220886 109.076385 513.061462 111.066772 349.00882 111.088791 40.659809 111.093185 104.3284 116.0494 1489.720703 118.066101 81.599113 121.076164 1281.840332 123.06591 817.062805 125.081482 655.423279 125.090561 70.059113 128.054764 70.424965 130.064896 130.706207 134.070084 134.098419 135.065048 49.132259 135.078278 103.853989 136.086426 175.819 137.082199 1974.331909 139.061798 919.385498 143.057922 75.206291 144.066986 610.599854 148.071884 91.040665 149.071243 652.228943 149.081848 327.673706 150.065994 129.137482 151.06105 883.127869 153.076828 1084.746948 157.075882 1233.113281 158.083618 5258.532715 161.082657 104.181198 163.082275 53.008446 165.076645 1846.271973 165.113983 143.433197 167.094498 40.050495 171.092087 290.446899 175.060486 89.442017 175.085861 124.555458 175.098175 352.852509 177.076767 125.103821 177.113983 990.162415 179.055679 175.295029 182.069183 70.647507 183.082962 42.604473 191.092468 98.994339 192.088623 102.922325 194.067078 357.97583 194.139725 267.130127 198.069763 67.061531 199.075531 254.638641 200.082275 604.59436 203.094193 133.341858 203.102066 63.481785 204.101074 303.682098 205.108917 1876.846924 206.065521 80.234535 206.104721 92.462044 218.069946 97.53466 220.08165 111.773239 220.117889 170.848358 222.13414 862.187073 229.145935 68.380325 235.104553 72.252525 236.114777 85.113243 245.141281 127.96244 246.09816 1800.122681 246.172287 42.046932 257.13504 192.76442 257.141998 397.512604 262.116486 251.756897 263.125122 3273.861084 263.137939 37.711308 274.166809 848.376587 292.132507 62.439503 308.125916 42.412792 320.152557 66.226463 322.114288 204.813156 322.118896 130.664108 323.114166 34.801392 335.12146 161.895905 336.120544 162.734467 336.13327 1256.474976 337.128784 2500.251709 338.149048 162.72345 348.143677 484.149017 348.172943 56.803818 349.141724 221.420654 350.136658 4031.637207 351.143677 5549.407715 351.16333 178.176041 352.152466 62.088238 363.143036 1260.581177 364.151978 8196.032227 366.163452 89.79483 374.136963 434.624695 375.144562 1825.644043 376.167938 310.53595 380.180573 105.274483 386.148071 327.354431 386.171082 159.592422 388.152924 297.755737 390.170288 192.840485 391.174469 415.373108 393.193054 1493.521606 394.182617 108.690475 402.166992 870.419312 403.175537 15134.621094 403.198456 166.702484 416.218414 173.210129 420.092316 58.027687 420.202209 27598.748047 420.221283 174.858017 422.120911 37.575771 433.205261 143.153259 456.212128 399.404388 473.241364 5565.388184 END IONS BEGIN IONS TITLE=CCMSLIB00016271098 PEPMASS=440.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4875811 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C18H19N5O7/c1-9(24)27-6-13-15(28-10(2)25)16(29-11(3)26)18(7-19,30-13)14-5-4-12-17(20)21-8-22-23(12)14/h4-5,8,13,15-16H,6H2,1-3H3,(H2,20,21,22) INCHIAUX=CFRUKNYMDAGASC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271098 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271098 SCANS=7316 67.017876 85.415344 85.028641 40.496086 119.025429 50.278938 135.067139 125.135193 159.071381 19.192524 161.045456 226.414795 161.052551 58.074692 173.081818 76.210258 201.076981 80.433281 229.072586 1197.517334 229.086472 58.988865 230.0784 30.271063 251.054108 98.452469 271.082245 525.189575 293.065063 79.132225 294.059448 50.247246 END IONS BEGIN IONS TITLE=CCMSLIB00016271099 PEPMASS=428.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c2c(N)ncnn2c(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c1 INCHI=InChI=1S/C21H25N5O5/c1-3-5-6-7-8-16(27)30-10-14-18(28)19(29)21(11-22,31-14)15-9-13(4-2)17-20(23)24-12-25-26(15)17/h2,9,12,14,18-19,28-29H,3,5-8,10H2,1H3,(H2,23,24,25) INCHIAUX=UPWYNVGITRBOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271099 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271099 SCANS=7317 39.022911 138.555069 41.039051 986.286743 41.043434 57.229549 43.028736 186.161896 43.034576 96.962517 43.054474 2145.831055 45.033894 127.258362 45.044495 202.748779 45.052723 45.860504 55.055019 179.333984 57.033768 234.795486 57.069912 1728.241577 59.050449 108.139946 67.054283 130.643433 69.070023 177.967194 71.049377 47.924221 75.022263 75.980309 75.045204 48.361824 77.038383 172.24855 79.028809 39.158875 85.028557 315.779663 85.10099 1809.016479 87.033188 37.393421 88.017593 54.766071 89.03672 82.735901 89.059113 574.5495 95.085686 447.766663 96.008034 56.578468 102.033981 288.922913 103.028969 172.339127 103.075127 77.232971 104.048988 36.779652 105.045219 558.697449 110.024399 113.840523 113.096207 1453.030884 114.033913 77.304924 115.029205 322.371979 116.049347 63.283062 117.045425 394.171356 118.026848 51.141857 127.02803 289.247009 128.048691 71.669586 129.044601 1186.506714 130.039429 352.27121 131.060593 66.911995 131.106201 139.276932 131.111237 62.485317 132.045883 57.95155 132.054749 296.994659 133.039307 48.147045 141.043427 64.728889 141.047592 66.73526 142.039551 334.025085 143.024216 693.552185 143.048447 165.320572 143.060364 43.517109 144.055481 744.254944 145.041061 118.528252 154.040024 445.410522 157.03949 227.922882 157.051453 209.26358 157.059341 66.55043 158.058624 1130.919434 158.066574 55.63895 159.055405 70.796669 160.04277 32.080898 160.050583 405.118347 160.071899 49.959217 169.051208 231.319672 170.034607 131.075577 170.072113 61.219536 171.066437 15293.18457 171.07814 204.449173 172.052338 100.712593 180.037842 47.430862 181.049316 45.57296 182.031982 128.023468 183.067459 92.467018 184.050278 214.577133 185.045761 935.878906 185.11673 60.96212 186.078369 72.822784 187.062027 686.79895 187.077728 41.070408 196.061386 1627.493164 197.076462 47.276859 197.081528 76.192375 198.049042 41.994377 198.077362 1205.103394 198.083145 70.0243 199.061401 8195.614258 200.054504 33.361927 201.076981 92.275696 203.05632 35.856174 211.06189 56.708679 212.058426 375.909851 213.051682 45.643364 214.066864 33.304871 214.073318 303.561676 215.058243 255.074768 217.074249 34.174187 224.057327 118.26046 225.075806 73.45784 226.054306 64.129021 226.072266 15683.06543 226.085709 60.193222 226.093597 31.837626 227.098969 46.682098 228.084839 37.642887 229.070953 136.600098 238.074005 48.534569 239.054062 40.637764 240.059006 50.920525 241.073151 70.466667 250.071762 65.118065 253.071014 206.137634 255.069824 50.985924 256.084137 75.555794 271.079773 49.34478 271.084839 187.460373 289.093292 148.156082 298.092468 239.273666 316.097809 43.773968 316.104889 644.509888 428.188812 87.835854 428.201935 41.743107 END IONS BEGIN IONS TITLE=CCMSLIB00016271100 PEPMASS=544.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(OC(=O)C(N)c2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C28H29N7O5/c1-15-18(13-39-26(37)21(29)16-8-4-2-5-9-16)20(40-27(38)22(30)17-10-6-3-7-11-17)12-19(15)35-14-32-23-24(35)33-28(31)34-25(23)36/h2-11,14,18-22H,1,12-13,29-30H2,(H3,31,33,34,36) INCHIAUX=YILXYMYLDCQAPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271100 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271100 SCANS=7318 65.038467 67.268875 77.039207 30.979931 79.05365 175.889023 81.069305 163.047775 91.05423 4575.80957 91.063385 41.845676 106.064743 729.725525 107.049423 129.579498 108.080811 34.761784 109.063499 73.658157 110.03492 26.347813 118.066017 73.16452 135.028534 79.762299 135.03595 42.147774 135.04541 56.385685 141.068817 37.796909 150.055954 24.116264 152.056213 1446.507446 152.067535 48.365856 164.070297 39.498837 179.084854 35.350632 184.114044 40.976379 214.116394 30.50873 214.124039 43.783806 214.13031 44.066246 242.103409 97.376152 260.114044 34.541222 365.182648 46.078201 365.188721 66.596718 393.165741 132.316544 END IONS BEGIN IONS TITLE=CCMSLIB00016271101 PEPMASS=568.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=nelfinavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39) INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271101 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271101 SCANS=7319 43.018219 161.723877 44.049667 123.482521 44.979492 69.480064 51.02203 57.730591 56.049572 161.701797 58.065475 286.60141 68.049309 283.947113 69.033424 829.674011 70.06514 68.957138 77.038956 784.906677 79.054123 906.144226 105.069748 236.248062 107.049362 3025.036865 109.009811 107.243843 109.064728 786.220398 109.073219 52.41806 109.100121 44.64389 110.0149 83.598694 111.026718 126.611404 116.061928 83.410355 117.070503 316.460938 119.061958 70.128593 123.02623 7912.499512 123.044189 73.889137 125.023247 81.031502 125.059532 332.642822 125.064018 28.648117 128.060852 231.531113 129.066086 99.852356 131.833176 61.875916 132.047104 31.08659 132.055084 54.446968 134.059662 1365.825928 134.661469 67.387642 134.822632 118.6576 134.855698 29.627934 134.968628 57.374874 135.000366 74.353241 135.025986 2922.985352 135.044159 96178.898438 135.051941 60.973808 135.058167 4754.765625 135.381287 140.852264 135.38858 187.989044 135.552856 38.368233 136.166534 69.080643 136.262543 23.793238 137.02269 97.849594 137.044006 428.601349 138.12738 4403.305176 146.075912 43.207062 147.08046 304.322876 148.07608 237.481918 149.039246 41.304077 149.045181 168.1091 150.128235 666.241089 151.020432 423.385376 151.056427 503.150787 152.053864 82.256905 152.070541 1333.829956 152.0802 89.908218 152.143311 1332.609375 153.038345 60.043259 159.080658 229.840866 161.041672 1388.891235 161.050568 121.031738 164.07164 77.472046 166.122864 183.130127 168.446655 59.477859 174.091309 113.512512 176.071655 342.62851 176.104645 50.454716 177.074585 57.637184 178.06694 79.509209 179.052902 1366.281128 183.148087 113.096542 188.068802 48.106861 188.143646 141.138779 190.159271 1672.967407 195.147766 46.758312 196.082352 56.779633 197.063904 436.518707 202.086578 795.771057 209.164581 73.645782 221.100281 46.583904 239.211563 550.206909 251.213699 72.393127 252.213852 44.423302 265.229889 121.02179 312.107422 490.581543 330.116486 20633.375 330.138855 88.360565 331.136414 136.598999 331.356262 49.256187 332.109741 655.003418 332.118408 77.403 332.139862 24.193043 332.592773 30.129219 332.647369 26.392996 375.480286 46.225822 399.246979 567.12616 399.252747 33.666939 449.223145 72.828888 450.234375 35.976868 451.235291 45.697739 467.154327 82.582031 467.236206 15741.09375 467.258026 63.429878 467.32724 67.432655 468.223419 46.466625 468.295258 33.553509 469.241943 106.011353 495.229736 56.621723 550.308594 42.927547 568.321167 2486.497314 568.350769 29.596569 568.400269 39.392403 812.271912 49.784828 END IONS BEGIN IONS TITLE=CCMSLIB00016271102 PEPMASS=326.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME="3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile [CCS=186.967]" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O INCHI=InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24) INCHIAUX=AYPIJAMXGVYYRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271102 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271102 SCANS=7320 40.020309 12.532246 41.015602 28.216923 55.053589 55.696201 65.039742 38.435642 66.034424 35.099361 67.015663 21.530735 68.013596 302.329468 68.049202 34.892811 69.008224 32.576088 82.028618 42.841885 82.064835 238.427505 83.04837 32.709061 89.03833 86.675011 92.049736 44.427952 94.031807 25.016233 95.030899 35.781555 110.06057 357.948883 111.018723 130.566986 111.023148 24.269955 115.055412 30.737938 116.049599 450.978851 118.065941 81.696999 125.072639 53.364883 130.063751 66.9245 138.054855 163.575928 139.014267 72.64772 141.069656 32.281967 142.065277 115.173264 144.044357 910.56366 144.053909 138.835953 145.07756 55.226707 153.056656 26.617096 153.067535 71.5653 163.046921 13.829341 165.071915 42.448483 166.063934 58.597309 167.072662 347.036163 170.097107 63.2897 171.056458 65.789818 173.071152 49.840542 182.0961 283.784485 184.112701 59.462715 185.06955 51.522213 185.079178 37.837429 192.068832 42.028484 194.080795 64.920486 194.096725 19.114853 195.066772 23.708736 196.075836 38.984188 207.091492 107.412346 209.107117 221.0159 210.09201 334.917389 211.086761 46.891705 211.104919 11.913267 212.056046 28.700127 212.088898 72.563194 212.108261 41.055786 221.070969 37.17939 227.118286 110.054298 237.102966 430.009766 237.139053 64.249771 238.085709 70.110809 238.102448 33.395172 239.046631 33.310574 239.082809 200.236908 255.065369 51.399281 255.114944 71.178528 255.151718 20.348253 256.070892 563.012695 280.105194 68.263161 298.1185 1303.066772 326.151398 426.811584 327.142456 21.551723 END IONS BEGIN IONS TITLE=CCMSLIB00016271103 PEPMASS=311.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Nc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C13H18N4O5/c1-7(2)15-9-3-4-17(12(21)16-9)13(6-14)11(20)10(19)8(5-18)22-13/h3-4,7-8,10-11,18-20H,5H2,1-2H3,(H,15,16,21) INCHIAUX=RXVZUIKGPMPPBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271103 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271103 SCANS=7321 39.023518 418.55545 41.038807 671.093567 42.034004 550.649048 43.054607 684.495056 67.029091 253.369278 68.013222 334.716187 69.044662 3700.677246 94.039894 3938.843262 95.023781 8296.558594 95.035362 145.222794 96.007767 705.534058 110.023636 400.299072 112.050743 66741.65625 112.063377 837.965332 112.357658 42.258392 112.364471 21.541201 112.790665 32.730419 112.960732 17.035606 113.016098 28.247202 113.297546 38.518822 154.025253 46.0 154.068298 123.599182 154.097336 26936.458984 154.111862 137.848419 154.458282 15.412004 END IONS BEGIN IONS TITLE=CCMSLIB00016271104 PEPMASS=418.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL4875811 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C18H19N5O7/c1-9(24)27-6-13-15(28-10(2)25)16(29-11(3)26)18(7-19,30-13)14-5-4-12-17(20)21-8-22-23(12)14/h4-5,8,13,15-16H,6H2,1-3H3,(H2,20,21,22) INCHIAUX=CFRUKNYMDAGASC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271104 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271104 SCANS=7322 39.02393 97.169319 43.018089 3542.727783 43.023964 72.143738 43.030827 90.192825 45.04459 53.938473 55.016926 96.637062 57.033638 114.214012 61.028954 136.306885 61.071583 19.478186 67.017632 561.540955 70.040352 29.492468 73.028412 198.961899 79.02951 22.059027 83.04847 43.244011 85.028511 624.035461 91.037933 87.326057 93.04567 145.1577 101.024002 86.437866 103.029297 197.592773 104.049583 67.181641 105.044655 303.224792 107.047653 60.917553 110.024719 93.057922 114.03508 40.648907 115.038452 734.665527 117.044617 121.119827 119.019814 90.719566 119.024559 748.309937 119.061501 171.890488 120.043541 39.400875 122.023994 286.809601 130.039764 843.20813 133.051575 179.015625 134.058823 694.038635 135.066605 993.522888 136.051163 135.803314 140.031693 33.503304 141.044891 153.746811 145.051559 182.169022 146.070755 159.226074 147.028961 10.731761 147.04155 94.937157 147.057327 67.056961 147.066681 7401.952637 147.080383 48.000839 147.087402 29.066662 154.038895 37.588032 155.062012 87.402138 156.055801 173.425217 157.049438 96.880287 157.052063 36.745872 158.035202 96.505074 159.054794 151.691681 159.066666 390.429047 161.045792 3702.294678 161.081329 317.007019 161.09549 45.109318 161.760529 11.451626 162.042862 44.071236 170.056839 32.763142 171.054443 79.536995 171.06601 191.284561 172.062531 5069.306152 172.075668 144.731049 173.059021 263.483643 173.08374 696.045654 174.077652 1380.765747 174.08847 29.738693 175.05217 85.749664 175.06163 3280.62793 175.08667 42.398823 179.058502 54.952888 183.067078 188.908905 184.051773 57.515179 185.081757 93.976006 186.078506 463.643494 187.048996 78.775864 187.05954 254.048615 188.05658 1148.144287 189.076477 93.871803 200.056824 3021.889648 200.069229 70.327408 200.092026 270.452759 201.075409 812.666016 202.072281 14090.636719 202.081497 39.570564 202.090637 124.116852 203.835495 17.160067 204.359116 23.242134 210.078415 397.514435 211.061508 125.128525 212.056946 25.151886 212.068039 183.803528 213.064728 296.512726 213.080811 112.509705 214.072678 911.190125 215.055557 131.435272 216.088806 243.215973 217.071991 796.223755 226.073227 189.30809 227.049942 69.540947 227.060516 39.508465 228.088348 1614.189819 229.071793 6791.848145 229.08078 27.394093 230.067535 245.24205 238.07251 1218.138916 239.05632 169.04454 239.069 130.370087 244.082779 1779.936035 244.095505 47.512886 246.100082 60.762745 247.078888 116.415382 256.083649 2091.887939 257.068481 192.787292 259.081757 156.89566 270.097229 69.668945 271.082428 586.574463 272.088318 11.47109 274.092865 2091.163086 275.093262 51.781963 289.092255 147.980728 298.094513 118.099876 307.102997 82.764687 316.092896 33.322056 316.104523 1142.907837 331.10498 27.783464 358.112305 58.705261 376.126587 269.665558 END IONS BEGIN IONS TITLE=CCMSLIB00016271105 PEPMASS=450.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c2c(N)ncnn2c(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c1 INCHI=InChI=1S/C21H25N5O5/c1-3-5-6-7-8-16(27)30-10-14-18(28)19(29)21(11-22,31-14)15-9-13(4-2)17-20(23)24-12-25-26(15)17/h2,9,12,14,18-19,28-29H,3,5-8,10H2,1H3,(H2,23,24,25) INCHIAUX=UPWYNVGITRBOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271105 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271105 SCANS=7323 39.025642 16.977785 159.066788 73.825951 185.046143 64.468834 199.064255 32.09903 237.040237 27.30526 238.045929 33.629749 253.072556 73.011841 271.084747 51.679405 289.093567 39.461109 293.063263 12.034926 END IONS BEGIN IONS TITLE=CCMSLIB00016271107 PEPMASS=507.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-8457 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1 INCHI=InChI=1S/C24H25F3N4O3S/c1-13-8-14(10-15(9-13)30-21-28-7-5-18(31-21)24(25,26)27)17-11-29-20(35-17)23(34)6-4-16(19(32)33)22(2,3)12-23/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31) INCHIAUX=LDDBKIFZPGDEND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271107 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271107 SCANS=7325 41.039001 73.946747 55.018837 296.434845 65.038078 54.811272 66.133614 12.116565 67.054573 445.142609 69.070351 338.460663 73.029617 105.322617 79.053955 250.775436 81.070686 148.00676 83.049042 618.844788 83.085266 48.425491 85.011955 80.962845 91.054314 773.366943 92.049477 140.661285 93.070168 496.380066 93.079292 78.178917 95.05027 198.904785 95.084999 165.361908 105.06942 363.375854 107.049736 122.887054 107.085297 2749.730713 109.100723 177.435242 119.084221 189.417099 122.019882 74.861763 125.095474 69.585564 130.064209 89.568924 131.073807 82.631119 132.080093 102.083435 135.080185 153.95343 147.026566 648.631958 162.036499 81.79126 163.045715 128.131592 310.060242 94.42054 310.749664 42.139889 316.089478 73.100212 337.073822 1705.57251 349.071838 824.096313 349.084045 79.770721 363.087219 328.701965 375.085754 282.678467 376.095612 228.198105 377.106293 260.156219 387.08783 422.272064 389.100128 823.942261 390.08963 59.591892 400.100372 159.06134 401.102936 2054.271484 401.133575 136.061737 402.089752 108.754654 403.085022 300.841675 404.08194 56.658554 404.126953 233.193848 410.165131 56.560787 411.176392 70.119865 414.108398 82.085381 415.119324 3198.305664 417.135132 4746.210449 417.163666 58.670689 427.12262 217.465912 428.128387 82.066612 429.135345 1194.055176 430.154358 94.832207 442.843414 33.881874 443.150848 24090.613281 443.176971 121.013588 443.919708 29.736181 444.783569 35.572998 445.485291 27.362337 447.054626 25.7514 455.138092 66.168488 471.146057 4542.72168 474.134491 1070.734131 488.883453 52.717285 488.988312 44.981354 489.058777 51.768837 489.157257 74445.742188 489.184662 1399.61084 489.363464 43.512417 489.778564 14.402613 489.814209 53.467052 490.571381 24.412075 490.814911 13.782637 490.857178 38.888901 490.869659 41.247749 491.059601 62.144493 491.53894 24.763224 491.667786 22.093184 491.738647 31.855436 491.829559 30.244644 492.131073 15.875581 END IONS BEGIN IONS TITLE=CCMSLIB00016271108 PEPMASS=645.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1 INCHI=InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42) INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271108 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271108 SCANS=7326 91.054565 377.224182 112.050751 380.986023 134.033188 502.144257 206.057175 71.45256 324.099487 98.154068 346.076202 50.258606 509.143036 338.420502 575.180237 273.867889 645.191467 165.566742 END IONS BEGIN IONS TITLE=CCMSLIB00016271109 PEPMASS=543.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3577 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36) INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271109 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271109 SCANS=7327 242.071457 64.518883 242.081268 646.509033 271.118835 540.427124 END IONS BEGIN IONS TITLE=CCMSLIB00016271110 PEPMASS=521.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MK-3577 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36) INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271110 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271110 SCANS=7328 70.029312 259.401367 91.053688 356.105591 92.056259 119.607094 98.023857 350.841949 103.054855 265.933746 104.060341 85.054657 105.034584 101.009621 105.070076 119.632439 118.040985 150.612762 118.065926 130.855057 125.015999 1481.041138 127.011642 130.074463 131.049149 10391.511719 131.060455 224.310638 132.067642 74.128296 132.095169 44.352737 133.1017 46.144997 139.030014 35.905437 145.063812 58.216721 159.080917 543.163452 160.076645 88.191086 160.088486 4027.5354 161.06012 42.227833 165.045441 56.49408 178.086029 158.25296 202.085968 529.386963 204.930237 34.898258 206.080032 321.014618 217.089447 92.86544 220.095245 374.660095 222.070618 184.599838 225.046677 87.816986 231.123383 360.810242 232.132248 75.856094 237.095612 184.026428 243.039276 94.785095 249.135986 208.66124 252.058487 154.949493 272.00946 52.10582 272.025116 97.256859 272.064117 72731.328125 272.083588 791.394653 272.541962 77.393921 272.552277 88.434982 272.816803 13.640319 272.903076 43.77721 272.913727 57.812019 273.081482 26.512194 273.241211 24.036779 273.285614 28.927973 273.366089 50.068298 273.388824 24.795393 273.662964 20.48913 273.92926 22.512995 274.085144 88.659653 274.574219 24.601429 275.196533 25.444769 275.374023 22.452282 283.090302 485.599304 316.073364 235.489502 317.084991 94.445946 END IONS BEGIN IONS TITLE=CCMSLIB00016271111 PEPMASS=485.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)C2CCN(C3CCCCC3)CC2)C(O)C1O INCHI=InChI=1S/C24H32N6O5/c25-13-24(19-7-6-17-22(26)27-14-28-30(17)19)21(32)20(31)18(35-24)12-34-23(33)15-8-10-29(11-9-15)16-4-2-1-3-5-16/h6-7,14-16,18,20-21,31-32H,1-5,8-12H2,(H2,26,27,28) INCHIAUX=AZMARVAFKQUVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271111 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271111 SCANS=7329 31.841341 47.485321 38.017475 67.080528 42.033707 103.450668 53.038841 116.160095 55.017483 76.263557 55.054298 5242.538574 56.04969 849.748718 57.033672 108.944832 57.07032 74.78463 59.404934 51.207188 67.018509 609.016418 67.053459 86.160683 68.049622 457.43988 80.04834 246.50383 82.06514 3116.781982 83.085495 3155.018555 84.080566 8506.876953 84.091721 212.25531 85.028725 98.818703 86.095932 154.36087 93.045456 99.28553 94.065224 2312.131592 94.072762 48.58741 96.080795 112.538429 98.097 234.356964 110.059845 285.057892 110.096497 149.522949 111.103745 677.898132 112.075722 13284.102539 112.085449 192.448944 119.023247 249.225555 120.056725 200.626175 124.0728 83.362122 124.111885 6013.649414 124.122139 98.902565 124.17907 18.89538 128.070267 449.653473 130.085739 2485.133545 130.093414 193.055374 131.058594 89.454041 134.420303 36.1213 135.066055 1834.66687 136.049316 156.955017 139.131592 62.086353 147.066437 4063.564941 147.076904 224.895065 148.061127 68.956146 149.081787 167.0271 158.056992 47.847729 161.046021 4209.515625 161.080124 176.104172 163.062576 205.278641 164.143478 942.967285 164.549774 12.902664 166.159546 535.765503 167.166046 3091.339844 167.176544 84.390381 173.070068 139.82486 173.082855 549.70575 173.093246 31.225033 175.060791 1580.551147 175.069092 304.635437 177.077347 942.753296 178.086853 79.346085 179.056839 223.509277 184.097565 425.824646 189.073578 49.916584 191.056702 929.273499 192.13649 92.763359 194.154312 4560.591309 195.831696 11.396132 200.092438 355.889679 201.077377 632.276489 202.072113 1707.873413 202.106552 1253.171997 204.1138 86.778168 205.06691 182.958405 210.148254 737.187805 211.458084 20.31336 211.926315 22.800627 212.164169 7500.524902 213.07518 48.234131 214.074112 75.36071 217.071274 471.526276 229.071915 15571.894531 229.090591 99.286346 229.797882 50.617302 230.451309 14.306317 230.668579 24.235485 231.071548 50.26178 237.542313 12.394208 238.180328 904.443359 247.082367 1982.94873 248.16188 24.630863 249.099411 329.619934 252.159302 215.360062 254.170288 58.054668 255.180389 91.076965 265.093231 471.19696 265.168427 35.496223 266.175629 1418.923584 267.240906 31.515299 269.19696 11.971543 274.092285 1515.782837 274.113892 23.756462 282.170563 1088.158081 284.185425 1174.368164 296.185211 82.401016 312.147156 51.898926 341.024109 38.0975 350.197174 36.969872 358.148712 245.394669 362.197906 233.174744 376.164703 187.870087 403.173492 47.056377 410.219452 192.266937 430.243225 63.026382 440.229279 2978.147217 458.135681 55.571381 458.23999 15485.389648 458.263733 175.8629 459.3508 42.987953 460.396881 21.438776 485.251007 4002.70874 END IONS BEGIN IONS TITLE=CCMSLIB00016271112 PEPMASS=513.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=MX-68 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1 INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29) INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271112 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271112 SCANS=7330 175.072617 2481.521729 178.032181 1101.092041 352.097015 3449.150391 353.087433 220.314926 575.371765 10.333591 814.193909 10.666409 END IONS BEGIN IONS TITLE=CCMSLIB00016271113 PEPMASS=338.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=NBD-556 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1 INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23) INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271113 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271113 SCANS=7331 38.015747 99.241638 41.038982 669.580078 42.033535 513.908264 43.054245 452.361908 44.04958 212.118744 55.054695 446.140503 56.050293 195.119324 57.06966 2388.868164 58.065117 11381.460938 58.07029 100.119835 58.073391 46.660191 58.816151 35.418289 59.062286 58.812393 65.039337 171.782776 67.041725 469.225708 67.054352 2616.996826 68.048973 556.527161 69.070312 550.42041 79.054001 1289.796387 79.059502 69.369209 80.04892 170.445328 81.069641 11210.613281 81.075264 67.295906 81.081108 146.901123 81.697929 15.404791 82.065025 1491.821899 83.049026 115.37252 84.080635 20262.714844 84.086098 62.658131 84.346153 24.98424 85.694725 16.436255 90.032608 87.362701 92.049461 1502.121216 93.070908 268.566345 94.065071 118.606934 95.085426 1874.135864 98.999886 547.359558 110.059944 4967.696289 110.99942 202.785873 121.10173 154.145233 123.116753 9059.34668 123.125549 136.395203 126.010315 7200.349609 126.018814 92.917076 127.021935 63.994392 128.007217 473.404785 128.025986 254.136703 138.009644 202.202438 140.142319 102.902458 154.005692 2118.186523 183.149048 228.597885 199.025909 217.7733 209.011642 422.541656 239.061142 69.821915 247.058624 100.801064 247.064224 73.70472 265.07373 9801.943359 265.092255 105.778099 266.446716 21.219402 267.069977 926.030457 272.611084 14.933706 338.161224 489.637634 338.172607 38.714882 END IONS BEGIN IONS TITLE=CCMSLIB00016271114 PEPMASS=330.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Dapivirine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1 INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25) INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271114 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271114 SCANS=7332 32.927044 43.122822 39.023022 113.231247 41.038631 148.777374 42.034184 58.608761 51.023476 42.729103 56.049149 30.340385 57.045815 112.71093 65.038879 340.048981 67.055786 66.646263 69.044907 122.770668 75.023911 55.937943 77.038513 932.925354 79.054146 823.861389 81.044594 284.406982 89.038506 39.755901 90.03376 239.116028 91.054237 7317.352051 93.070053 857.012085 93.076744 45.729382 102.033516 247.635452 102.046082 48.349693 103.054504 1250.024414 104.050438 78.441978 107.084442 51.9226 115.053734 772.847046 116.062553 87.071114 117.044388 554.678894 117.056221 70.028236 117.069839 1845.932007 117.078331 71.697807 118.065216 59.440769 118.075951 48.707798 119.024338 29.115608 119.060799 110.181709 119.085373 8289.057617 119.097435 100.086395 120.080505 860.391235 127.055321 74.074547 128.036743 42.802864 128.062393 945.37207 129.045013 106.115906 130.038574 212.862442 130.064926 1110.297852 130.071198 104.95475 131.06015 114.254189 131.066833 56.12812 132.08075 128.809967 133.100601 85.247597 134.096466 612.295288 135.103271 758.753113 136.112122 243.149063 141.045044 47.744583 142.064682 178.130096 142.075836 111.462631 143.048096 54.173405 143.065201 43.371796 143.073029 654.348083 143.085342 638.611694 143.092804 41.841949 144.055923 1067.313232 144.063171 61.340519 144.08049 2478.641357 145.075241 136.781662 145.088486 2729.131836 146.085419 148.660751 146.099075 94.673309 154.064972 540.789551 155.060806 132.275589 155.073105 1000.898804 155.079895 53.79808 156.054886 154.325104 156.064514 67.955872 157.073929 67.982964 157.088364 54.170185 158.042969 34.671398 158.073761 77.005524 158.096497 5257.563477 158.107529 34.429314 159.093597 62.263126 160.111679 1667.953003 160.117111 30.095673 161.107468 175.103699 167.046127 41.05846 168.055191 143.138184 168.078217 200.392181 169.06076 31.42951 169.074753 86.630249 169.085144 42.905933 170.071014 163.813614 170.096115 2660.97998 170.103714 90.259476 171.091125 464.190247 172.098969 2285.055908 172.110825 58.893867 179.061646 40.821255 180.068314 113.112602 183.092804 111.9403 185.107025 185.748199 187.122864 5018.347168 188.118423 35.059998 195.06604 186.519821 195.092178 197.012924 196.087296 86.651199 197.082153 185.356735 197.09552 435.306793 207.066711 101.038521 210.078751 94.921005 211.118973 33.239475 212.119003 689.968994 262.12912 31.369806 262.135223 121.827141 263.136353 32.206966 273.12085 30.843138 284.118011 39.384563 286.135681 41.504345 287.130371 49.750751 288.150513 134.546432 289.151886 29.362978 297.115051 79.03936 298.1138 36.657307 298.121582 74.303169 300.123688 61.889397 303.157745 29.098965 303.161713 36.184155 313.144745 541.915771 315.142578 178.367935 329.901154 60.555992 330.171173 29749.572266 330.193512 46.794117 331.197174 77.480453 331.438049 40.697159 332.17215 215.823715 333.058258 33.636559 END IONS BEGIN IONS TITLE=CCMSLIB00016271115 PEPMASS=444.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCCCCCOC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O INCHI=InChI=1S/C20H33N3O8/c1-2-3-4-5-6-7-8-9-12-29-20(27)30-13-14-16(24)17(25)18(31-14)23-11-10-15(22-28)21-19(23)26/h10-11,14,16-18,24-25,28H,2-9,12-13H2,1H3,(H,21,22,26) INCHIAUX=BLDCHOZRBSIBHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271115 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271115 SCANS=7333 25.702953 91.0 26.291538 91.0 34.734348 130.0 41.03875 189.0 43.018639 417.0 43.029335 121.0 45.034149 310.0 47.012909 93.0 54.697582 73.0 54.797523 144.0 55.01767 1265.218994 55.029037 1074.0 55.033794 38.0 57.033092 587.0 57.069782 513.0 57.073879 99.0 58.029453 216.0 61.0284 127.0 63.718689 40.0 67.018745 116.0 68.013733 105.0 68.03669 356.0 69.008904 471.811523 69.021278 105.0 69.033409 789.0 69.04216 106.0 71.012352 755.0 71.086395 152.0 74.671432 124.0 81.946762 98.0 82.040215 12240.0 82.05201 63.0 83.024124 894.0 83.035164 108.0 83.053772 108.0 85.029182 100.0 85.037872 95.0 85.042221 88.0 85.278473 42.0 86.02494 181.0 87.042465 98.0 95.024002 162.0 97.028206 3104.0 97.037888 100.0 97.101326 129.0 101.034264 89.0 105.427124 159.0 109.024467 95.0 109.96946 93.0 110.035065 5506.421387 110.806084 34.0 110.926804 44.0 110.997948 195.0 111.015808 141.0 111.022766 36.0 111.042633 7916.782227 111.055717 83.0 111.413666 68.0 112.027115 937.0 112.265739 41.0 112.798889 46.0 115.038887 1373.0 120.476639 128.0 122.03569 236.0 124.532082 100.0 127.229897 82.0 127.820511 100.0 127.868462 27.0 127.937729 46.0 127.955498 77.0 127.982147 71.0 127.989258 34.0 127.997498 259.0 128.028351 46.0 128.035461 61.0 128.045288 98249.0 128.05867 1191.134277 128.167007 32.0 128.234573 56.0 128.375122 50.390625 128.381653 67.609375 128.578064 27.0 128.684952 33.0 128.721161 69.0 128.772263 37.0 128.806122 43.0 128.841782 29.0 128.847122 31.0 128.866745 29.0 128.907745 71.0 128.986221 39.0 129.030823 42.0 129.043533 1193.267212 129.059372 145.0 129.24028 67.0 129.368225 69.0 129.393402 65.0 129.632751 52.0 129.788559 39.0 131.502777 44.0 132.267532 73.0 148.049454 59.0 149.624481 43.0 948.691711 116.0 1233.858643 115.0 1285.333252 167.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271117 PEPMASS=333.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)Nc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C13H18N4O5/c1-7(2)15-9-3-4-17(12(21)16-9)13(6-14)11(20)10(19)8(5-18)22-13/h3-4,7-8,10-11,18-20H,5H2,1-2H3,(H,15,16,21) INCHIAUX=RXVZUIKGPMPPBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271117 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271117 SCANS=7335 55.017483 64.236092 69.033859 813.91156 69.044746 418.047943 85.027588 327.265717 94.040268 97.888191 95.012947 119.740738 95.023369 470.893616 112.04982 219.64476 154.09726 254.566803 163.048843 80.636665 173.073395 42.869892 176.077988 169.74501 199.06958 837.903503 241.119263 254.049911 608.955566 11.185553 END IONS BEGIN IONS TITLE=CCMSLIB00016271118 PEPMASS=372.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1 INCHI=InChI=1S/C15H21N3O8/c1-7(2)12(21)25-6-8-10(19)11(20)15(26-8,13(16)22)18-5-4-9(24-3)17-14(18)23/h4-5,7-8,10-11,19-20H,6H2,1-3H3,(H2,16,22) INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271118 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271118 SCANS=7336 43.017567 144.290894 43.054447 693.769775 55.018044 99.404037 67.017456 104.614143 68.012436 109.654541 70.028656 5621.318848 70.038223 98.103004 71.049057 199.856522 85.029243 310.121185 86.024101 120.577774 95.013023 545.077393 95.024277 4644.32373 96.007652 144.997986 109.039314 2577.111816 109.055557 100.711113 109.107391 18.654543 115.040123 119.939407 127.050034 47750.3125 127.06562 273.928223 127.770729 35.941418 127.857872 39.018185 128.010651 51.654541 140.033463 55.650517 141.017868 146.11113 143.066025 92.117165 158.045853 230.688904 228.08638 84.749496 END IONS BEGIN IONS TITLE=CCMSLIB00016271119 PEPMASS=394.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1 INCHI=InChI=1S/C15H21N3O8/c1-7(2)12(21)25-6-8-10(19)11(20)15(26-8,13(16)22)18-5-4-9(24-3)17-14(18)23/h4-5,7-8,10-11,19-20H,6H2,1-3H3,(H2,16,22) INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271119 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271119 SCANS=7337 124.00238 45.465973 147.040833 48.248615 148.048141 75.398643 149.031876 2638.903076 162.016281 56.896759 203.029373 106.020126 205.063034 61.871975 250.070724 192.167114 251.052078 1346.444092 268.080231 1761.575562 394.120453 424.157013 END IONS BEGIN IONS TITLE=CCMSLIB00016271120 PEPMASS=614.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=indinavir [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)(C)NC(=O)C1CN(Cc2cnccc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O INCHI=InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45) INCHIAUX=CBVCZFGXHXORBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271120 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271120 SCANS=7338 20.758453 11.0 28.400286 11.0 35.719643 11.0 43.098392 11.0 46.24715 11.0 47.269558 11.0 53.592751 11.0 54.252445 11.0 64.002342 11.0 65.727684 11.0 74.666 11.0 126.012207 11.0 128.172333 11.0 148.27887 11.0 148.699921 11.0 151.826508 21.0 160.309845 20.0 169.538742 11.0 180.533722 20.0 187.203674 11.0 188.253815 11.0 206.086426 11.0 207.233414 11.0 225.895203 11.0 227.692795 11.0 256.225159 11.0 272.132294 11.0 282.858734 11.0 286.494446 11.0 309.768677 11.0 311.163452 11.0 311.296448 11.0 398.77417 11.0 406.919739 11.0 428.618896 11.0 435.461365 11.0 468.839172 11.0 513.290283 114.0 541.350952 11.0 561.278809 11.0 590.799438 11.0 590.845276 11.0 619.637085 11.0 648.697632 11.0 652.848511 11.0 659.22052 12.0 662.838623 20.0 707.2453 13.0 734.059509 11.0 821.830322 11.0 830.298767 11.0 830.841919 11.0 836.228821 11.0 845.373596 11.0 892.462524 11.0 894.885254 11.0 936.939209 11.0 947.236145 11.0 973.910767 20.0 987.78186 11.0 1008.024231 11.0 1031.577026 11.0 1046.338989 11.0 1052.240601 11.0 1057.300659 11.0 1068.165405 11.0 1085.906738 11.0 1092.77002 11.0 1206.897461 11.0 1277.276978 11.0 1298.1073 12.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271121 PEPMASS=610.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baloxavir marboxil [M+K]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3 INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271121 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271121 SCANS=7339 248.065201 104.0 306.006927 151.0 333.035858 208.0 335.00589 60.0 335.023132 66.0 421.875732 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271122 PEPMASS=572.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baloxavir marboxil [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3 INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271122 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271122 SCANS=7340 108.033859 22.669815 121.040031 39.425816 122.022423 505.839722 122.048096 41.091797 125.046143 62.21476 135.041962 111.393112 136.039246 101.314934 137.046616 173.888138 140.034073 263.329071 150.017365 712.258728 163.036652 183.67247 164.059067 111.39505 165.064346 46.04866 168.029617 99.532845 179.048203 224.81694 183.061874 142.933029 190.060471 199.173706 191.03093 64.622978 192.052567 40.684322 201.051682 80.696205 203.069626 62.748684 206.056671 129.71051 214.058807 6826.553223 215.346786 14.287724 218.055862 71.545135 219.06395 799.944397 227.032379 207.467789 234.048386 29.056295 235.072617 24.53298 246.794403 20.894358 246.930145 29.436892 246.94606 10.248194 247.002045 55.483463 247.021317 31.806452 247.038849 34034.558594 247.052063 46.980953 247.058121 191.357742 247.120392 28.593143 247.506454 11.619948 247.776474 40.841774 248.000229 29.644453 248.066238 6339.445801 248.274582 20.840261 248.304947 19.997961 248.349152 12.738971 248.374313 36.214283 248.382858 17.266554 248.501831 30.908941 248.867798 11.504798 249.034698 1079.928711 249.346436 10.528887 250.064713 32.269424 262.050293 51.994106 295.081421 107.147911 324.081451 103.505402 496.113953 82.339981 END IONS BEGIN IONS TITLE=CCMSLIB00016271123 PEPMASS=594.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Baloxavir marboxil [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3 INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271123 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271123 SCANS=7341 28.040281 17.842272 99.006065 152.04953 126.999931 277.453766 149.050552 27.87697 150.018585 49.695141 157.022858 120.276703 158.009064 413.856689 163.037323 66.717194 168.029587 55.766109 185.02005 1925.715698 202.023468 177.462585 212.042297 43.950302 213.015091 162.251938 214.023132 70.91021 214.058899 190.422867 215.043457 44.894184 218.058258 46.387169 219.0634 211.922592 228.038162 1197.850708 230.015808 51.020218 230.054688 38.259262 242.057983 60.902748 247.03894 1528.013062 248.06604 1143.65918 262.018158 218.157013 289.01355 33.242832 289.03064 2173.929199 316.055847 70.267525 317.061401 1709.75769 318.057648 41.956207 332.051575 48.202179 346.064575 55.042339 347.082001 30.886034 END IONS BEGIN IONS TITLE=CCMSLIB00016271124 PEPMASS=513.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162173 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35) INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271124 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271124 SCANS=7342 20.652683 11.0 22.368534 11.0 22.481585 11.0 22.768457 11.0 27.850552 11.0 29.758701 11.0 45.842167 11.0 49.396469 11.0 53.846001 11.0 57.073879 11.0 62.200817 11.0 77.112289 11.0 81.895592 11.0 93.157013 11.0 94.75856 11.0 95.358826 11.0 98.33873 11.0 101.225372 11.0 107.736031 11.0 109.221344 11.0 129.548721 11.0 134.347473 11.0 147.004059 11.0 153.596588 11.0 176.104294 106.0 181.095505 75.0 183.908951 11.0 197.386887 11.0 202.619873 11.0 206.086426 11.0 211.825729 11.0 224.067108 11.0 246.849625 11.0 273.190399 134.0 274.229767 11.0 304.473022 11.0 309.050385 11.0 310.144745 112.0 313.153076 62.0 327.164703 110.0 327.175537 58.0 330.539246 11.0 331.619476 123.0 345.963226 11.0 346.392792 84.0 347.077148 52.0 361.308899 11.0 362.862976 11.0 376.353546 11.0 378.293884 11.0 379.773834 11.0 382.533508 11.0 382.668671 11.0 384.234131 74.0 384.933289 11.0 390.291992 102.0 396.257538 362.0 396.347198 69.0 398.247467 85.0 411.456573 11.0 414.239685 65.0 414.253174 213.0 414.272156 10321.519531 414.298035 78.0 414.312164 54.0 414.469208 66.0 415.070862 88.0 415.089752 60.0 415.182861 70.0 415.198883 12.0 415.41333 42.0 415.429321 11.0 416.230011 25.0 417.570496 17.0 417.737396 12.0 419.112427 35.0 419.44046 14.0 420.666901 51.0 440.249756 103.0 465.783478 11.0 466.393829 11.0 474.706726 11.0 477.317841 85.0 497.252136 46.0 508.126007 11.0 513.341064 1696.865356 513.368591 40.0 515.149414 43.0 515.292053 48.0 518.259033 11.0 523.93811 11.0 611.12793 11.0 662.67688 11.0 674.421082 11.0 723.493591 11.0 726.470764 11.0 733.293762 11.0 734.434021 11.0 745.147827 11.0 823.073547 11.0 841.396301 11.0 844.679626 11.0 854.053955 11.0 872.846375 11.0 963.138 11.0 975.656494 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271125 PEPMASS=491.36 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PD162173 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35) INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271125 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271125 SCANS=7343 27.499348 61.056301 41.038788 568.509399 41.114651 62.434315 42.034184 204.123993 43.01767 205.157501 43.0546 1350.341187 44.013161 96.509384 44.049633 13205.512695 44.337742 33.27346 56.049633 612.015076 57.033619 1230.19397 57.069691 157.097519 58.065186 4740.507324 59.049217 1070.85083 62.070904 40.898792 68.049599 445.432098 69.070084 520.367249 71.085762 3422.90918 74.060028 603.648438 81.069397 150.164886 84.080246 83.917557 86.096077 326.59552 87.055466 1322.958496 88.039169 189.546921 88.112007 703.906372 91.054352 5621.6875 91.782051 19.573057 93.070366 162.2061 96.081367 447.999664 97.063972 247.824066 99.080681 302.82373 100.112213 6273.330078 103.053528 389.172577 105.06955 833.866821 112.116119 77.041222 114.091385 2683.691895 114.127525 2592.827148 114.13678 168.689011 115.075829 402.550262 117.070068 884.94635 118.064156 109.445709 119.083855 176.970169 119.092087 90.662865 120.080688 13622.845703 124.078659 45.580429 128.061035 742.19873 129.069794 8898.043945 129.080887 158.899124 130.121811 552.276917 131.085114 6180.434082 134.097076 1521.417725 141.101868 1322.390381 141.113556 91.509384 142.033752 23.63673 142.085938 4700.699219 142.25769 10.936327 143.070068 240.351868 143.086151 422.311493 145.087982 713.756836 146.059586 495.033844 146.09639 8497.357422 146.921173 62.745308 146.998474 24.172251 147.081192 403.87265 160.111526 2617.941895 164.106766 776.526489 172.0728 99.722855 187.180038 182.554291 188.183716 100.026138 189.101105 167.202408 193.732193 10.531837 216.104507 33.191017 216.174728 38526.320312 216.191727 125.72654 217.196915 102.524124 217.452805 27.449396 217.525558 45.872654 218.12854 21.04122 218.432556 63.827747 228.13858 67.445709 233.201294 1683.417847 234.185349 3817.20166 244.134842 335.266083 251.211685 7433.988281 258.144684 138.078751 259.180298 2538.452637 260.16626 228.726196 270.14978 414.428894 276.161346 94.962463 276.206818 663.904114 277.191467 526.310974 287.174438 840.396118 288.159851 5372.398926 305.185974 2487.978516 333.252655 218.809326 350.276794 18.509384 357.254791 830.187988 374.279449 1356.42627 375.264191 10794.924805 375.315247 61.580429 376.230804 22.404491 377.402405 10.468163 377.755005 16.554289 382.250305 330.46167 392.291138 10139.413086 392.310608 187.561661 400.260803 630.645569 401.246216 182.539215 418.26828 1842.345093 474.312469 103.995819 474.331482 2420.688232 END IONS BEGIN IONS TITLE=CCMSLIB00016271126 PEPMASS=623.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1 INCHI=InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42) INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271126 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271126 SCANS=7344 44.943977 44.909286 55.798634 49.073917 62.79493 43.572803 62.965157 65.118843 65.039642 356.282043 66.04895 32.360832 67.017693 720.870117 67.029083 123.904808 68.012444 99.639 69.044937 796.437195 71.163223 54.509094 85.029404 267.424744 91.013 79.78849 91.040199 91.529869 91.046135 100.014763 91.054466 106699.882812 91.065994 2531.66748 91.144485 101.689682 91.331245 255.975815 91.337517 231.315979 91.610535 59.428635 91.651459 44.906387 91.776794 26.378994 91.804237 33.022938 91.860077 27.103882 91.87748 36.196285 91.928413 25.694174 92.008316 64.120926 92.028145 25.830662 94.029037 42.282364 94.039894 1130.082764 95.024391 3164.241211 95.043144 61.49725 110.024582 263.864899 111.878265 60.264515 111.934822 57.784019 111.988083 236.846832 112.004921 51.57724 112.014671 40.689594 112.028893 332.361542 112.038147 226.352081 112.050835 251253.796875 112.062981 10947.134766 112.141327 205.912247 112.150833 34.397655 112.1978 48.45639 112.222633 32.55764 112.281517 36.317745 112.348831 78.417557 112.357399 645.585571 112.363899 653.964539 112.368378 42.806095 112.586388 25.988443 112.5998 30.557915 112.719543 36.312897 112.815567 33.175594 112.871498 27.664368 112.999336 48.690212 113.018311 33.904156 113.025536 79.398636 113.039818 32.956017 113.047737 1676.172241 113.095131 27.113581 113.118324 35.151009 113.219055 32.681122 113.752502 38.14175 114.439453 30.593109 119.049133 554.003479 120.054718 71.815849 121.755615 38.781376 122.023315 12956.697266 122.034256 61.678986 122.044418 90.465622 129.07016 2069.573242 134.024979 228.730789 139.054047 487.781586 140.054565 80.219887 141.073196 130.78775 156.079956 779.938782 157.064697 3254.094482 157.077148 45.63607 157.086319 127.193893 166.060196 158.397995 166.06546 330.71991 167.048065 828.05072 167.069641 178.549911 168.05455 61.278122 181.10228 429.876038 182.10405 110.934029 184.074219 582.806885 185.060974 487.444733 194.060699 776.725403 195.064026 117.883698 203.06868 37.437004 203.073883 33.989975 212.07045 8216.724609 213.024033 33.771309 240.064728 167.831924 240.072235 66.911797 258.079346 679.526367 295.150879 47.698639 303.121185 31.706467 339.120636 54.350307 394.128815 173.635315 512.169189 892.15741 539.290039 32.650333 623.409729 71.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016271127 PEPMASS=541.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Ciclesonide [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3 INCHIAUX=LUKZNWIVRBCLON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271127 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271127 SCANS=7345 39.023338 80.34787 41.038239 71.901459 43.054279 403.670868 45.033512 291.191895 55.016846 106.630447 55.05407 113.846458 67.053101 123.690483 71.049324 313.286865 83.085449 418.368378 89.059296 679.249512 91.053604 54.076817 93.069115 76.39566 95.084816 483.226105 119.085136 260.761566 121.064751 566.342712 125.058441 67.550797 130.080688 56.62735 133.065002 104.799637 133.086639 109.47361 135.080139 187.237015 145.062225 204.104401 147.080811 735.717468 149.059341 20.222626 158.073212 63.901215 163.071854 35.440937 171.080322 244.120361 173.095764 818.875732 177.112427 62.132523 185.093933 71.171318 189.090866 22.426828 210.101974 68.274796 211.112534 148.479858 223.110077 125.019157 225.126495 331.956268 235.112076 104.421364 239.143295 227.330627 249.127274 107.085396 261.129944 26.843254 262.138855 45.21027 263.106934 27.815466 263.141296 165.141663 265.15921 285.265442 277.15799 122.661751 287.144012 164.832489 289.159058 54.345871 295.170319 141.087524 306.159943 83.302505 323.16571 368.036377 393.207886 37.609322 523.299561 80.437294 END IONS BEGIN IONS TITLE=CCMSLIB00016271129 PEPMASS=320.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=UV-4B [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3 INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271129 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271129 SCANS=7347 32.410923 58.807259 37.007511 217.758408 39.02314 1324.294434 39.985874 54.124096 41.038769 2692.825195 41.044533 137.604797 42.034054 336.018005 43.017399 236.082565 43.054653 240.330124 44.049656 1993.87146 45.033752 2638.020752 45.040081 70.910942 53.038368 536.822754 54.032635 115.195557 54.977375 44.565666 55.017483 57.532398 55.054176 14138.31543 55.061623 67.194061 55.062386 87.559746 55.723255 48.084366 56.049004 931.068542 57.033276 1179.807861 57.037491 47.939407 57.069901 515.875366 58.064976 2141.05542 58.075844 52.107494 59.049126 225.129074 60.04427 1764.161987 61.027805 62.53772 65.038902 182.97934 67.01683 47.504921 67.041733 581.47821 67.054169 625.930298 68.049347 2823.588867 69.033302 3722.617188 69.045448 44.670555 69.057526 71.208206 69.069717 6487.174316 69.076294 92.717201 70.030579 46.862694 70.064857 1536.008911 71.013222 54.68874 71.049408 489.803406 72.044037 756.186951 72.0811 558.18219 73.028412 253.060867 73.037636 88.801636 74.060165 918.126038 79.05471 207.886993 80.049225 4871.777344 81.033203 299.153259 81.04364 59.331997 81.069725 717.687195 82.064774 4411.099121 83.048904 465.945923 83.085121 2857.02124 84.043625 839.201538 84.080582 427.178223 85.029556 163.178528 86.05999 1953.168457 87.042412 88.938942 88.074905 191.643875 90.055252 334.713745 92.049355 699.121521 94.064873 656.283203 95.084808 168.88092 96.043785 555.410706 96.080704 448.231903 97.10054 44.838329 98.059631 1953.273682 98.096497 242.754013 99.043221 412.803589 100.075386 2152.880615 102.054642 1117.5448 110.059662 3710.249756 110.075012 67.839981 112.076195 596.956177 114.055122 375.804993 116.070602 3227.718506 122.058907 87.632477 124.073723 115.992188 125.1297 84.158875 128.07019 2433.570068 130.086594 73.085579 135.104736 104.753197 138.127167 64.681526 140.070984 93.630714 140.144958 79.791702 142.085831 1015.670715 146.080872 1508.57312 146.08812 79.989342 146.095032 46.233181 154.15889 443.164185 158.081192 346.56427 160.096069 268.714203 164.09137 1107.413696 168.175049 109.386429 176.091934 164.34642 180.176163 72.648163 184.169601 472.704498 186.18512 5249.691895 186.200867 50.984524 192.174576 672.898682 196.170197 198.776474 200.201004 1256.859253 200.21373 60.835571 204.173599 74.137245 206.190033 173.75589 208.168839 1104.947144 210.185135 75.609215 212.200836 357.959961 214.180557 149.129578 216.1819 70.367828 216.195801 3512.430664 222.185837 127.424171 224.20108 530.749817 226.179062 174.054932 226.21701 97.505531 228.19548 946.399597 234.184937 173.026169 236.201843 399.140137 238.216049 655.065796 240.196152 3337.628906 241.193771 56.684887 242.211609 2139.900391 246.206772 1260.955566 252.195541 658.695862 254.210892 3311.58667 255.207169 45.498951 255.220261 51.419365 258.206268 15644.070312 258.224945 85.71563 266.211304 1380.943726 270.205719 199.070831 272.22049 279.103638 284.221863 7453.257324 284.234863 127.704254 284.246368 48.625359 288.216461 127.482124 302.232666 17447.123047 302.254089 76.060051 302.256958 55.705589 303.561615 59.899498 304.241302 80.58503 320.125793 64.223869 320.229706 187.597992 320.243195 26570.099609 320.266479 104.093544 321.259338 102.640572 322.255615 53.851948 END IONS BEGIN IONS TITLE=CCMSLIB00016271130 PEPMASS=432.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25) INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271130 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271130 SCANS=7348 43.017895 89.391739 69.034225 150.67067 97.028015 1286.43689 174.038361 2276.364014 END IONS BEGIN IONS TITLE=CCMSLIB00016271131 PEPMASS=410.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25) INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271131 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271131 SCANS=7349 38.015984 114.967491 39.023117 1310.132568 40.274696 17.14179 41.03862 2679.276367 43.017719 9299.144531 45.033863 98.871773 55.017662 243.364975 60.869629 116.787003 68.998169 51.343548 69.033333 16244.755859 69.041977 132.607101 69.665726 45.806717 85.028305 1702.534546 85.0354 93.521561 97.010574 138.601242 97.017868 230.965012 97.028275 268165.09375 97.039963 11401.768555 97.101646 60.746914 97.111931 112.592934 97.235626 18.98151 97.306587 99.455605 97.313904 764.508118 97.320259 806.584106 97.355721 46.537296 97.393265 12.040224 97.59642 34.463169 97.602531 44.818737 97.635216 55.624996 97.641068 19.790691 97.657753 55.103882 97.721283 82.031914 97.865433 18.205614 97.880569 11.40706 97.948158 20.574142 98.004204 13.489368 98.010544 27.284985 98.098228 10.224412 98.126633 18.98151 98.156296 35.04578 98.165665 31.683567 98.247627 10.073059 98.383514 40.963779 98.579094 25.457922 98.823273 22.183418 98.929871 36.703148 98.942818 12.249073 100.592705 23.024353 110.034821 1356.851807 115.038261 662.430176 127.040764 97.999077 135.029724 2419.522217 135.038025 44.119156 139.038483 24599.882812 139.976868 60.568436 152.056534 12188.579102 152.067459 204.686447 157.049103 2292.882324 259.078918 1050.674194 260.084686 131.226578 END IONS BEGIN IONS TITLE=CCMSLIB00016271132 PEPMASS=460.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS 3857 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1 INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24) INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271132 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271132 SCANS=7350 43.01852 100.0 44.048565 22.0 61.010628 108.0 101.060326 104.0 111.041862 77.0 113.060165 140.0 134.030136 100.0 134.039215 33.0 172.066696 99.0 210.084091 71.0 223.023315 59.0 236.020935 125.0 266.030609 642.269348 266.040466 127.0 284.041962 97.0 340.114685 11.0 386.0495 371.0 395.710846 11.0 460.107361 73.0 460.125793 1001.327271 461.280487 11.0 537.823914 11.0 919.450256 11.0 END IONS BEGIN IONS TITLE=CCMSLIB00016271133 PEPMASS=393.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=850176-30-6 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCN(CC)C(=O)c1cc(O)c(C2=CC3(CCNCC3)Oc3ccccc23)cc1 INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)17-9-10-18(21(27)15-17)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-19(20)22/h5-10,15-16,25,27H,3-4,11-14H2,1-2H3 INCHIAUX=ALGHKWSXJUQNJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271133 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271133 SCANS=7351 42.033642 525.169189 43.016876 75.49366 44.013157 2333.727051 44.018894 42.787685 44.050629 108.110252 53.037949 56.196789 55.017849 69.511765 56.049248 3144.774902 56.056755 130.381973 65.037964 43.615585 67.053604 67.038971 68.04937 91.131203 69.069923 76.797607 70.06501 37.466492 72.044212 7254.608398 72.080345 302.011322 73.041283 49.383144 77.038513 308.42746 79.053818 339.277618 80.049072 244.44812 82.064896 566.368225 91.053947 353.390594 93.032654 71.759537 93.055916 116.276161 94.065086 624.848572 96.080254 3262.709473 100.075607 4092.646729 100.087296 82.03466 103.054214 70.835861 105.032944 100.944244 107.048752 897.245544 107.057938 42.794334 115.05407 462.767914 117.071419 145.997925 119.048592 81.825912 121.028824 733.386597 121.062576 92.648201 124.074814 54.843616 127.054619 191.143448 131.048828 430.434326 133.064453 74.677498 134.034149 94.049583 134.059402 95.208565 135.045929 51.769264 141.069946 256.770538 142.079636 67.196075 144.056854 106.674225 145.064758 1628.507202 147.079819 155.207779 152.061096 140.22377 156.080322 53.814323 157.065094 117.921501 159.04335 68.154541 159.081848 89.893394 165.069702 253.295776 169.065033 179.494919 171.080154 417.586029 172.048157 39.389137 172.073486 58.070271 173.061035 412.927429 173.094604 57.933743 178.076752 35.482464 179.088043 41.589622 180.056519 164.241592 181.101593 88.911575 184.077789 47.455898 185.05983 142.357941 186.088638 174.538574 192.091339 123.112885 194.069733 99.949409 194.117416 463.829346 197.059875 351.243591 199.099274 105.084724 202.078796 176.863586 206.069687 119.661583 206.11824 288.34848 207.087524 45.532379 208.085007 78.819572 209.097458 196.752304 218.119598 54.273117 219.083038 59.857357 220.089035 163.154953 220.133347 45.034286 223.116577 44.476013 225.055206 207.090271 227.07074 269.51712 230.070801 41.382523 230.115402 48.25116 231.079575 83.756012 233.093582 63.43816 234.069077 71.459122 235.076157 300.053864 235.110062 164.927826 237.056137 206.594589 237.090225 346.032959 244.133194 336.967285 245.089935 73.978897 245.097168 178.893524 247.112198 116.009605 248.079498 179.68924 248.086136 366.717438 249.09346 156.982544 250.100159 425.558655 250.120377 55.076633 251.070618 109.023903 258.149872 94.793991 261.09082 58.502472 263.069672 335.279175 263.108093 546.366455 264.137695 135.503525 265.085876 5194.746582 270.14801 44.429321 273.093689 116.098183 274.124329 102.768799 275.108215 53.426453 276.078613 73.371223 277.086609 1295.147339 277.108673 62.429745 280.10733 97.189812 280.126282 115.534088 280.132263 594.903625 291.10144 5137.86084 291.119141 51.680122 292.131714 146.74173 292.137329 74.461487 299.172668 35.084911 299.179169 39.336811 302.11319 44.871288 302.119751 113.133995 303.099304 210.238663 303.103302 128.971848 308.130127 66.290459 320.128052 2611.631592 320.139191 162.336014 320.164795 37.918091 336.159973 2647.14917 338.175354 7686.848145 338.199219 70.138535 338.238617 38.400131 346.181122 94.42057 349.167236 80.699753 350.158447 38.626194 350.175385 4922.669922 350.197845 41.789856 352.18866 181.024979 352.197845 94.117104 364.19101 2696.579834 364.246674 37.934502 375.212433 41.737476 393.216797 745.027161 END IONS BEGIN IONS TITLE=CCMSLIB00016271134 PEPMASS=418.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-26)15(29-16(27)7-12-5-3-2-4-6-12)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28) INCHIAUX=KVBKGFQTWXDMQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271134 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271134 SCANS=7352 81.068871 42.10495 174.038177 180.823746 237.087936 24.283129 282.09024 18.943508 282.096344 88.345848 282.102081 32.124485 418.146515 67.939201 END IONS BEGIN IONS TITLE=CCMSLIB00016271135 PEPMASS=396.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(CO)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-26)15(29-16(27)7-12-5-3-2-4-6-12)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28) INCHIAUX=KVBKGFQTWXDMQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271135 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271135 SCANS=7353 39.023121 257.13208 41.038826 448.032562 53.038746 1361.055542 55.029186 79.466934 55.054195 64.294426 65.038521 509.817993 66.046104 296.444855 77.038429 1527.93103 77.047668 77.947021 79.054085 11211.825195 79.063179 59.543266 79.423775 24.057737 80.946594 33.020958 81.036606 54.190556 81.069679 40650.65625 81.080963 167.638306 81.59314 21.397854 81.723885 19.484695 82.039505 197.768661 82.081612 140.994492 91.05394 7852.474609 91.064056 50.171715 91.2854 28.466251 93.008461 88.3442 95.048286 90.752663 107.033791 55.186584 109.050308 903.005737 109.064827 792.196594 110.034637 3968.231201 111.031189 155.623291 111.043518 42.806622 121.049751 46.582909 128.045349 52.248669 134.045395 230.310745 135.029984 12687.839844 136.027649 196.456482 136.039856 33.392609 136.107468 36.109974 137.060989 367.432251 151.943771 18.999832 151.95343 53.610023 152.0242 53.847599 152.056427 38871.0625 152.072769 217.067856 152.866852 22.798714 153.041229 513.026978 153.053131 162.28981 153.241714 25.268547 154.055466 46.216484 164.055267 171.899323 230.102173 55.925491 260.115692 94.489815 END IONS BEGIN IONS TITLE=CCMSLIB00016271136 PEPMASS=438.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=GS 3857 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1 INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24) INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271136 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271136 SCANS=7354 39.023155 55.359871 46.968079 104.804558 52.017422 64.67392 54.033455 96.842033 54.985462 12.8886 55.017578 341.102173 56.048618 100.202133 67.029175 246.090103 67.041832 85.168961 69.044502 164.698395 70.028885 71.365372 78.034538 279.64212 80.050362 257.595337 81.044701 1029.204102 81.056335 76.139046 82.028252 184.733673 82.06469 103.895813 94.039413 790.974976 95.022911 241.475388 95.05986 98.206284 96.995438 108.656487 97.039619 159.57312 102.994186 1270.989624 107.060165 2516.877441 107.067726 168.102768 110.034668 133.384872 112.050995 378.774445 113.035355 97.600677 115.004807 238.827225 119.059563 66.40567 120.020386 123.083809 121.028481 80.680244 122.034485 118.93483 122.070564 76.852211 124.050133 1704.966919 124.062042 60.678825 130.015732 99.523705 133.039169 70.408508 134.07132 95.802742 136.050095 1834.446655 139.999695 146.176941 145.999481 56.374603 150.065903 10500.496094 150.080414 78.216278 151.018692 38.240578 151.098053 26.879541 151.14502 19.950466 153.021423 96.036522 158.011429 3346.183838 166.061844 291.513519 168.075897 75.870239 171.032867 150.378998 174.006668 517.624756 178.01857 36.449165 180.076324 81.312302 188.020721 191.188828 196.07193 830.445557 196.106171 19.536312 200.055099 78.155396 201.041672 108.15152 214.037674 25723.373047 214.05368 170.771774 215.031082 76.979607 215.351242 11.168447 215.605698 19.18224 226.038086 135.472382 244.04834 63751.816406 244.067734 849.808167 244.082596 15.876999 244.364532 16.058195 244.500488 29.620245 244.509857 31.382721 244.742767 43.189777 244.778336 31.970211 245.145889 13.56579 245.237183 17.552696 245.26767 32.595444 245.279251 15.179602 245.318069 28.188511 245.341324 20.92482 245.495346 41.785107 245.520401 15.301107 246.302902 15.908055 262.058075 87.238518 364.070557 815.808777 END IONS BEGIN IONS TITLE=CCMSLIB00016271137 PEPMASS=517.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VX-150 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Oc2c(C(=O)Nc3cc(=O)n(COP(=O)(O)O)cc3)ccc(C(F)(F)F)c2)ccc(F)c1 INCHI=InChI=1S/C21H17F4N2O7P/c1-12-8-14(22)3-5-17(12)34-18-9-13(21(23,24)25)2-4-16(18)20(29)26-15-6-7-27(19(28)10-15)11-33-35(30,31)32/h2-10H,11H2,1H3,(H,26,29)(H2,30,31,32) INCHIAUX=SQDQNNKQTHOQHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271137 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271137 SCANS=7355 53.039124 118.341881 78.032898 45.078365 80.049606 147.469162 93.043861 121.19577 95.061241 283.691803 96.044342 150.751236 109.044388 29.948118 121.03978 210.355484 123.055283 233.399445 200.064941 41.918438 277.046722 90.927513 283.077972 49.678841 296.736328 11.959947 297.041504 32.290188 297.052948 34222.796875 297.074432 196.991241 297.118744 12.473992 297.208191 12.979575 297.566376 18.777349 297.991516 22.731356 298.04364 11.647737 298.091797 18.971949 298.21991 11.810875 298.312653 21.997282 298.379425 19.461342 298.500732 16.251139 300.43277 10.138453 346.085754 52.987518 355.104889 200.709732 373.097565 80.501495 375.112396 482.227722 389.090668 743.98877 390.083496 144.141449 391.106354 2038.763428 392.092926 254.468246 401.092407 202.529922 419.101532 3441.870605 419.125305 39.465668 420.094055 40.009846 END IONS BEGIN IONS TITLE=CCMSLIB00016271138 PEPMASS=539.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=VX-150 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Cc1c(Oc2c(C(=O)Nc3cc(=O)n(COP(=O)(O)O)cc3)ccc(C(F)(F)F)c2)ccc(F)c1 INCHI=InChI=1S/C21H17F4N2O7P/c1-12-8-14(22)3-5-17(12)34-18-9-13(21(23,24)25)2-4-16(18)20(29)26-15-6-7-27(19(28)10-15)11-33-35(30,31)32/h2-10H,11H2,1H3,(H,26,29)(H2,30,31,32) INCHIAUX=SQDQNNKQTHOQHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271138 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271138 SCANS=7356 102.955933 68.416374 111.055107 53.624008 112.040169 71.726997 120.966446 48.299877 297.053436 1081.317139 391.09906 19.808863 391.109802 150.296783 401.100342 32.807407 407.100647 427.854034 407.106201 46.266262 419.100586 411.537903 429.084167 2065.296143 430.092865 56.784435 441.077148 37.770363 441.086792 41.449684 447.08783 40.490437 447.095093 150.480164 491.03833 75.250252 509.047302 213.983734 539.058899 79.595581 END IONS BEGIN IONS TITLE=CCMSLIB00016271139 PEPMASS=428.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c2c(N)ncnn2c(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c1 INCHI=InChI=1S/C21H25N5O5/c1-3-5-6-7-8-16(27)30-10-14-18(28)19(29)21(11-22,31-14)15-9-13(4-2)17-20(23)24-12-25-26(15)17/h2,9,12,14,18-19,28-29H,3,5-8,10H2,1H3,(H2,23,24,25) INCHIAUX=UPWYNVGITRBOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271139 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271139 SCANS=7357 37.007057 57.964962 39.023125 135.250092 41.038467 620.459595 42.033913 72.097954 43.029205 263.007111 43.054344 1376.993286 45.034382 65.206024 45.044674 621.711243 55.017765 68.42775 55.024006 45.530655 55.054241 96.562584 57.033886 352.690186 57.069607 678.241882 61.007435 50.333168 67.05468 73.342644 69.070267 98.468147 70.040062 40.338326 71.010452 35.705929 71.048676 53.223351 73.028152 70.63456 75.021973 37.766296 75.042656 79.517357 77.038826 115.471581 78.033104 61.779987 83.085495 53.982697 85.028046 576.972168 85.100807 1260.53125 87.022812 33.246227 88.018494 172.093628 89.041534 60.424816 89.059715 553.348206 90.032692 148.281494 91.028671 96.800659 95.085617 279.795074 102.033516 237.396896 103.028999 133.676865 104.049477 52.600838 105.044785 1055.029785 113.095993 1269.922729 114.033112 177.680481 115.028793 287.843597 116.048836 113.057686 117.043816 729.241699 118.04026 77.160774 121.039909 46.539543 127.028343 355.974213 128.052017 92.102318 129.037613 36.095413 129.044693 891.415405 130.029144 41.269157 130.036957 72.867775 130.040405 371.766571 131.023697 72.206154 131.107346 233.392899 132.055405 601.739685 133.040588 119.490723 133.050278 41.90086 141.042938 250.076279 142.040512 909.187256 142.04451 36.280109 143.023605 1080.286865 143.041779 51.054531 143.05986 131.416061 144.032211 126.492508 144.056274 500.647461 144.065475 74.401344 145.040787 137.580597 146.071655 36.577644 153.043839 37.995735 154.040085 753.337769 155.060501 41.086411 156.055923 723.711487 157.039597 166.888718 157.050919 347.885468 158.03566 168.299698 158.058456 1529.070312 159.056824 56.253109 160.049988 1052.768921 161.034897 71.572815 161.082916 76.339661 166.04071 52.542519 168.056839 66.410339 169.040344 56.615082 169.049637 113.282555 169.062347 87.673622 170.031479 58.238899 170.036285 189.026306 170.058594 329.09433 171.056305 150.485474 171.066544 6447.498047 171.076767 72.394035 172.048309 60.447414 172.061249 35.444809 173.058105 42.263367 173.082825 134.768326 174.052246 42.981308 180.053085 45.012184 183.066605 218.412369 184.050003 79.817627 184.063507 42.855122 185.045929 1866.515503 185.117416 152.172104 186.054489 36.232155 187.061752 1034.224487 187.073486 91.258018 187.100708 40.287079 188.045822 52.808884 188.057724 49.87112 196.06189 1393.18811 197.045166 281.638245 197.082825 150.0159 198.077545 824.395691 199.061386 4766.118652 199.070862 42.204067 201.077225 264.661072 203.054901 50.035587 210.076965 927.17511 210.093201 36.72567 211.047348 46.545021 211.0625 90.161736 212.057007 904.648254 213.07608 41.409695 214.069931 413.108826 215.056702 341.027496 217.071136 150.931534 224.058273 99.655525 225.077499 74.262741 226.058182 78.393135 226.072266 10034.910156 226.083893 64.971115 226.092361 65.810822 228.089249 74.660797 238.071625 209.592682 241.071762 120.959969 243.090363 34.200706 252.088165 53.373421 253.071655 1029.209351 254.070755 46.659191 270.097534 103.842529 271.082367 522.897156 272.095856 44.024513 289.093567 499.465332 298.093994 253.093872 316.103912 497.891266 401.184357 145.810898 402.18396 33.998413 428.164368 61.314606 428.193176 13924.519531 428.220886 186.845306 429.173248 39.740959 END IONS BEGIN IONS TITLE=CCMSLIB00016271140 PEPMASS=452.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Pulrodemstat [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1 INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3 INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271140 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271140 SCANS=7358 42.035202 99.435364 53.038704 47.748989 55.054272 941.400208 56.049618 421.418732 59.060543 291.876099 63.023891 68.195053 65.038521 150.005661 67.054146 891.652405 69.044724 12618.981445 69.054237 66.193764 69.503624 13.867986 70.065445 308.04306 71.060257 287.871094 82.064613 542.842712 83.023941 1983.621094 83.059242 129.090576 84.080956 158.241989 95.060135 869.942932 103.052887 97.732887 112.086105 197.918213 121.044617 80.108139 123.091751 2986.572021 136.030853 59.038906 140.11795 647.209961 146.04155 99.716782 151.055344 2905.188232 256.05835 149.144501 283.067688 7211.332031 283.080444 29.462519 283.088745 40.194683 297.083282 1032.30835 313.079224 66.803658 324.092682 37.293648 325.078125 593.02417 326.07724 28.314255 338.074799 38.074844 352.08905 3857.293457 352.108826 42.419697 352.120667 29.661678 353.079346 137.094238 353.085541 86.488701 367.103577 27.479601 368.102722 54.139343 369.112366 285.409637 380.966217 49.261829 381.078644 37.887775 381.115753 25628.984375 381.141083 64.623451 381.468719 14.22664 381.603394 21.308132 382.140045 40.185524 383.286713 15.828682 383.348083 29.624853 393.115784 166.474808 407.136505 318.221069 408.131195 163.925156 420.138214 134.448517 423.163147 324.862091 435.163208 12740.441406 435.193878 23.473818 436.825439 39.810337 436.861572 54.297253 437.175842 84.089294 452.189087 1297.840942 END IONS BEGIN IONS TITLE=CCMSLIB00016271141 PEPMASS=371.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=213743-31-8 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=Nc1c2c(-c3ccc(Oc4ccccc4)cc3)cn(C3CCCC3)c2ncn1 INCHI=InChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26) INCHIAUX=FMETVQKSDIOGPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271141 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271141 SCANS=7359 39.022671 92.395874 65.039009 567.431763 69.069214 107.816902 77.038818 259.129456 93.033775 535.213501 104.052498 21.725952 106.040916 86.187012 129.056137 94.986259 141.05777 137.62944 155.061508 130.381958 156.068405 76.786636 165.046112 75.322769 166.047607 20.248657 166.053299 391.367493 168.068604 153.430206 180.055359 249.399704 182.068405 133.053726 183.078979 2404.863525 183.743652 20.954983 192.059021 60.954258 193.064087 1365.728516 194.076843 124.652992 207.080734 72.531967 208.049377 125.369118 209.081863 2020.768433 210.090103 3732.685547 232.07283 144.023941 259.085876 271.414948 276.110962 17.90313 303.075317 27.058399 303.093018 69.868607 303.112671 28.74736 303.124115 34038.238281 303.13855 56.935417 303.146637 196.800705 304.363586 18.616461 305.123413 206.266739 305.3508 31.118311 371.186829 19231.480469 371.212677 73.051926 372.216919 113.138382 372.53656 16.206373 372.930756 21.515482 END IONS BEGIN IONS TITLE=CCMSLIB00016271142 PEPMASS=298.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=AKOS037632707 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1nc(N2CCCC2)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H19N3O5/c17-7-8-10(18)11(19)12(21-8)16-6-3-9(14-13(16)20)15-4-1-2-5-15/h3,6,8,10-12,17-19H,1-2,4-5,7H2 INCHIAUX=ZFIUCFWZYKWSQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271142 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271142 SCANS=7360 70.065323 591.828735 71.013229 239.194962 81.044777 489.310638 81.056412 51.0 95.024124 936.349792 96.081062 81.410873 104.049156 183.222885 112.049759 656.955627 121.076881 305.250824 123.090469 98.458237 124.050865 3827.877686 124.064178 41.353779 131.061157 462.409821 137.059097 115.862129 148.086929 837.938904 166.097305 29907.642578 166.109924 79.572426 167.40654 16.895536 END IONS BEGIN IONS TITLE=CCMSLIB00016271144 PEPMASS=411.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O INCHI=InChI=1S/C20H22N6O4/c1-10-12(8-30-19(29)15(21)11-5-3-2-4-6-11)14(27)7-13(10)26-9-23-16-17(26)24-20(22)25-18(16)28/h2-6,9,12-15,27H,1,7-8,21H2,(H3,22,24,25,28) INCHIAUX=UITSIPPBJLWBMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271144 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271144 SCANS=7362 65.037613 366.278198 79.054268 2306.743408 79.065872 58.143051 80.024002 129.026779 81.070015 1565.010742 83.049515 130.606827 85.06398 71.228043 91.054268 8821.836914 94.041176 69.059494 97.063934 281.436981 104.048988 224.42215 106.065048 4364.540039 106.073532 45.405659 107.034935 103.772888 107.049316 654.948975 109.051506 309.16684 109.065399 565.283691 110.035095 1404.512085 111.033089 112.713425 111.046059 84.554085 122.036049 99.100235 134.046677 94.673172 134.058044 99.460175 135.03009 5554.441406 135.04425 586.708313 136.027679 96.698296 141.06929 353.832245 143.083969 74.488899 152.056824 19549.443359 152.069611 267.497833 152.762833 36.383266 152.798096 59.054619 153.039825 482.787903 155.086487 66.320641 155.094162 55.036854 164.056259 77.439186 167.084854 149.030457 185.098724 283.052795 197.097137 139.357697 232.133804 1328.294434 240.088181 283.993561 260.115906 278.065002 278.125214 240.797012 411.174683 162.470078 END IONS BEGIN IONS TITLE=CCMSLIB00016271145 PEPMASS=352.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24) INCHIAUX=RLJFXPQTJCNTCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271145 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271145 SCANS=7363 43.018013 123.041382 55.017151 313.761047 55.028507 238.272858 56.049801 201.925888 57.032558 303.826996 57.045422 120.842644 61.028419 262.297638 69.033813 235.032959 69.070374 1037.637573 82.040085 218.909286 84.081215 329.652313 96.080658 165.711014 98.032822 107.34697 111.092033 3362.883545 119.034073 105.652794 124.060516 175.123917 125.047272 823.729736 137.046509 443.769135 138.101959 317.909058 151.04892 179.900391 151.062057 132.248077 152.056824 2359.431152 164.056885 3132.358887 165.113632 2561.025146 175.097916 244.281281 176.056854 168.379944 176.099014 79.785133 177.111313 92.942017 178.068573 130.148697 190.071472 310.387634 193.107986 420.263153 202.108353 157.578674 218.103378 549.759033 220.119324 57907.371094 220.137283 480.762604 220.150299 58.809914 220.55925 61.297642 220.840195 20.528875 221.35025 48.702599 222.456375 25.793312 227.221985 23.768528 END IONS BEGIN IONS TITLE=CCMSLIB00016271147 PEPMASS=473.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-00835231 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2cc(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)CO)[nH]c2ccc1 INCHI=InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33) INCHIAUX=QDIMHKWNHMVDJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271147 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271147 SCANS=7365 55.053616 188.754395 69.074059 99.076111 79.054832 230.212524 81.069862 327.922668 107.05294 242.837952 110.060081 1957.165894 116.033669 481.529877 119.048515 1479.410156 124.075508 2389.141602 127.088005 401.356201 134.058685 118.207024 140.071472 194.685745 146.060059 3314.184082 146.067291 24.328869 152.070801 8493.566406 153.068375 110.640343 157.098022 81.834587 161.076889 98.203758 169.097198 4511.073242 170.080765 4254.643066 174.026352 10.538226 174.055267 25695.419922 174.073547 179.584839 174.827026 48.09045 187.108734 2479.71875 216.136292 98.94265 259.143707 1786.556641 264.170013 93.564156 287.140961 105.933197 END IONS BEGIN IONS TITLE=CCMSLIB00016271148 PEPMASS=495.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-00835231 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1c2cc(C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)C(=O)CO)[nH]c2ccc1 INCHI=InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33) INCHIAUX=QDIMHKWNHMVDJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271148 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271148 SCANS=7366 192.062363 192.223557 209.09166 56.086418 304.162079 196.807785 322.174713 1137.864502 322.186066 60.253708 326.149078 118.089272 477.213104 613.672791 495.221832 3249.928711 END IONS BEGIN IONS TITLE=CCMSLIB00016271149 PEPMASS=397.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=2166616-75-5 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(NC(=O)c1ccc(F)cc1)c1cc2c(cc1)N(C(=O)C1CCOCC1)CC2 INCHI=InChI=1S/C23H25FN2O3/c1-15(25-22(27)16-2-5-20(24)6-3-16)18-4-7-21-19(14-18)8-11-26(21)23(28)17-9-12-29-13-10-17/h2-7,14-15,17H,8-13H2,1H3,(H,25,27) INCHIAUX=NUBWFWVVKLRSHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271149 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271149 SCANS=7367 39.209732 45.902458 41.038506 103.127403 41.046146 59.215538 43.0182 629.659424 55.055153 131.753525 57.033051 163.183945 57.070137 894.77594 57.078735 24.688099 65.038986 57.352509 67.053802 945.470032 85.064644 1357.580933 85.069748 115.016029 86.941635 17.551191 91.054649 165.590103 95.029388 74.724144 113.060341 75.301819 117.056725 188.587265 118.064621 466.783203 120.08152 459.438629 120.135101 16.853584 123.023781 2052.34668 123.032913 65.561707 128.047699 130.387405 128.059479 90.884094 129.069809 244.369247 131.073486 423.922272 144.08226 58.313099 145.088562 65.000885 146.096466 24874.904297 146.112793 138.480591 146.446564 17.266367 146.980835 25.681959 147.084763 15.99665 172.077316 78.255058 232.134171 529.224854 258.148743 2460.625977 END IONS BEGIN IONS TITLE=CCMSLIB00016271151 PEPMASS=373.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CCCCCCC(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F INCHI=InChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(23)26-14-11(10-21)25-15(17(14,2)18)20-9-8-12(22)19-16(20)24/h8-9,11,14-15,21H,3-7,10H2,1-2H3,(H,19,22,24) INCHIAUX=NFMZFJXDZOUGBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271151 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271151 SCANS=7369 23.937372 24.41366 39.024689 66.953514 41.039349 94.578171 43.018852 45.064514 43.054111 296.397583 44.012978 37.07513 53.0383 12.064127 55.054691 494.946014 57.070423 138.671066 61.045593 12.933214 65.043175 39.334412 68.012138 36.853497 69.031586 16.922018 70.028854 1519.740234 70.036957 29.910614 83.049072 207.2211 85.044662 31.832317 85.101051 278.1521 89.05986 77.302338 95.023811 179.817627 95.087059 39.784618 96.007698 1360.57312 111.044838 86.453888 113.025848 37.912659 113.03463 7741.419434 113.048439 24.868902 113.095345 205.670151 113.554611 10.86724 114.039886 92.57531 131.107193 53.665089 261.150726 119.956573 END IONS BEGIN IONS TITLE=CCMSLIB00016271152 PEPMASS=568.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL695282 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC1(C(=O)N2CC(S(=O)(=O)c3c(C(F)(F)F)cc(OCC(F)(F)F)cc3)CC2C(=O)NC2(C#N)CC2)CC1 INCHI=InChI=1S/C23H23F6N3O5S/c1-20(4-5-20)19(34)32-10-14(9-16(32)18(33)31-21(11-30)6-7-21)38(35,36)17-3-2-13(37-12-22(24,25)26)8-15(17)23(27,28)29/h2-3,8,14,16H,4-7,9-10,12H2,1H3,(H,31,33) INCHIAUX=AMDJQZVBNMRALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271152 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271152 SCANS=7370 53.039799 209.63147 55.054474 16083.805664 55.062874 100.716049 55.274666 21.408716 55.762432 28.449686 68.050156 353.996063 83.028465 78.895226 83.049149 19947.185547 83.056786 79.817924 83.060509 190.172028 150.090866 944.397522 END IONS BEGIN IONS TITLE=CCMSLIB00016271153 PEPMASS=583.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SETROBUVIR [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1cc2c(cc1)NC(C1=C(O)C3C4CCC(C4)C3N(Cc3ccc(F)cc3)C1=O)=NS2(=O)=O INCHI=InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29) INCHIAUX=DEKOYVOWOVJMPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271153 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271153 SCANS=7371 89.058052 47.195644 504.12088 127.449844 583.106934 805.22522 END IONS BEGIN IONS TITLE=CCMSLIB00016271154 PEPMASS=561.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SETROBUVIR [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CS(=O)(=O)Nc1cc2c(cc1)NC(C1=C(O)C3C4CCC(C4)C3N(Cc3ccc(F)cc3)C1=O)=NS2(=O)=O INCHI=InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29) INCHIAUX=DEKOYVOWOVJMPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271154 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271154 SCANS=7372 44.012161 33.49575 55.018661 49.756443 56.049187 43.519783 67.054764 346.420319 72.044533 135.826141 77.038635 25.775892 79.041946 353.171356 79.054115 881.419006 80.999451 42.688946 83.029091 493.298431 83.034927 79.727951 84.051132 57.585308 91.053848 131.334473 93.033669 184.600586 93.046082 41.375557 93.070457 573.593079 95.059837 141.229507 95.085014 74.425797 105.044518 2091.387695 106.026779 99.568962 106.044487 90.552567 106.052475 3678.27002 106.063423 76.63633 107.048439 130.266922 107.072762 79.518517 107.085434 170.833801 108.044052 82.198166 108.066833 216.924942 108.958473 35.220108 109.002602 70.142906 109.03373 169.924789 109.044838 58511.222656 109.05732 776.789062 109.104134 18.71121 109.122849 19.027521 109.347778 56.337368 109.353699 48.196651 109.779449 42.515682 109.852463 24.813538 110.034019 15.390457 110.062973 75.830017 110.176674 25.38055 110.236557 16.108921 121.038345 139.452026 121.064407 1049.381714 122.04113 40.634983 122.048187 346.036774 122.100647 69.27137 125.018425 81.151253 136.076355 300.758301 138.092499 140.686203 150.033508 118.157417 150.092468 764.362671 153.012756 83.057693 157.064362 71.24131 158.02803 97.392311 167.998474 58.128441 169.008133 102.842239 169.015762 41.982128 171.02272 152.362396 172.048752 49.646412 173.037781 603.263123 184.042496 29.6194 185.038193 4251.282715 185.053513 47.897263 187.032486 143.00946 188.068665 43.922745 199.035324 21.151636 201.033295 1861.803101 201.055817 37.448784 203.027832 27.743376 205.099564 107.363739 214.08989 88.130981 217.097748 450.377136 230.989197 532.240051 244.112289 39.925564 244.118286 135.789581 249.000641 1011.93158 306.121887 197.494522 309.133972 718.278992 311.120026 141.300934 313.134277 4347.320312 313.15152 42.096581 313.165619 53.650864 314.156372 103.034546 316.006592 152.283203 344.035156 36.542744 356.033722 33.260571 370.016968 27.129461 373.094971 148.659637 374.102264 66.537491 386.103516 449.205078 394.086334 61.290752 401.126068 101.480629 401.150726 42.715805 401.176575 71.115456 408.069672 30.696211 417.17395 306.71994 418.18045 873.001831 419.151215 37.414375 419.176422 82.359978 422.081085 196.113144 423.088074 58.798962 435.077362 66.795746 436.066895 121.681694 452.071564 86.364853 465.089691 8737.271484 465.11972 79.343681 467.085297 421.58316 467.125793 33.732933 481.133606 2325.000244 482.140442 2407.231445 483.127808 80.97081 544.094055 86.331589 561.06134 48.130501 561.128052 9422.139648 561.160034 45.729626 562.168091 28.787766 562.743713 21.39114 563.173035 30.502979 563.189392 50.356274 END IONS BEGIN IONS TITLE=CCMSLIB00016271155 PEPMASS=381.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=SCHEMBL658597 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1 INCHI=InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3 INCHIAUX=BBLZNCBOMKSSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271155 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271155 SCANS=7373 56.048901 117.868851 67.054771 82.118401 77.039238 115.927147 80.050331 105.0 106.065712 210.260498 108.056786 185.542786 118.06398 277.757324 119.072868 977.648804 121.052223 192.162125 131.073135 156.127487 133.10173 237.763199 134.059555 528.469971 136.075577 839.268738 144.094238 142.788712 146.094986 167.928955 148.075974 135.4991 150.091324 738.792358 150.1064 15.289617 159.117172 441.961792 160.076309 199.826965 162.090805 659.706787 164.106567 314.905304 173.09201 116.236794 174.092224 942.530396 175.112534 193.194916 187.113068 281.568298 189.114853 336.328461 189.12735 678.715088 191.118301 2470.137207 203.130234 212.129333 203.14296 503.664551 204.13913 2859.76123 205.148438 138.406921 215.12941 894.132019 217.145645 191.131149 217.155334 103.395264 218.153763 565.327881 230.153259 567.548279 232.169617 1374.945435 244.168121 182.333344 366.227783 64.730415 379.238434 431.735901 381.254486 2269.148926 END IONS BEGIN IONS TITLE=CCMSLIB00016271156 PEPMASS=381.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=CHEMBL3479685 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN1C(CO)CC(CNCc2cc(F)c(Cl)cc2)C1c1ccccc1F INCHI=InChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3 INCHIAUX=ODPLOBOUUYBVJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271156 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271156 SCANS=7374 56.050083 211.759995 70.065193 201.110428 74.060036 830.901794 82.064873 334.173553 94.064537 160.650299 109.044121 2328.94458 114.091293 722.201782 115.052834 148.387375 123.060715 101.518837 133.043854 172.113022 135.060349 2231.106201 138.07106 322.898407 143.00563 11978.862305 144.08049 95.553909 145.002441 1368.290039 146.051697 538.343506 149.075485 820.559937 161.075333 309.444885 172.032532 1463.366455 210.128723 2820.867432 222.12915 2172.166504 306.087982 41.439079 381.154724 2015.858398 381.173767 63.882565 383.150574 624.865906 END IONS BEGIN IONS TITLE=CCMSLIB00016271157 PEPMASS=478.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=ALMITRINE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 INCHI=InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33) INCHIAUX=OBDOVFRMEYHSQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271157 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271157 SCANS=7375 68.053513 30.846123 72.05661 105.082497 98.058617 64.247246 109.043404 60.255203 112.086784 81.060974 120.054672 49.145313 123.064995 58.201752 137.083801 63.80312 139.072144 65.29776 164.092331 44.610863 165.089737 77.218666 165.099838 34.601421 177.088898 76.192871 177.114532 44.037628 179.10376 699.892578 179.112106 56.958523 183.060669 990.599487 191.104767 69.30352 193.117615 202.723938 194.130295 90.437202 201.048676 89.08696 203.06633 7815.040527 203.080261 110.304779 203.957794 15.590779 207.137024 357.710358 219.134171 225.913483 230.126083 80.898605 232.13179 31.813868 233.14032 44.909256 233.151688 383.267578 234.146286 580.075378 248.17601 148.310593 257.152283 38.38192 274.178558 639.187439 478.25296 1718.699097 END IONS BEGIN IONS TITLE=CCMSLIB00016271158 PEPMASS=275.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=PF-06305591 [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C(N)=O)C(N)c1nc2c(cc(C(C)(C)C)cc2)[nH]1 INCHI=InChI=1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19) INCHIAUX=APWZIFIAVVFPNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271158 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271158 SCANS=7376 39.02388 80.917618 56.049618 488.125275 57.070049 699.278687 58.065063 1013.802185 61.634781 20.847376 79.055847 44.4146 84.044785 342.201782 90.035538 36.467068 92.047455 80.759735 101.071022 175.214844 118.052734 103.387428 118.065033 38.317226 119.059647 200.940033 130.06398 60.774372 131.057678 107.335854 131.071884 89.542068 132.068024 30.758354 132.080612 104.597298 133.387177 16.266838 144.071854 53.695534 145.076675 346.230042 146.069702 109.95166 158.084244 1156.76123 158.091995 42.169155 159.091873 1777.281128 160.386627 27.071648 171.090378 86.145744 172.086212 450.948944 172.100189 205.976791 175.123123 2498.125488 184.096451 16.725172 185.106796 1329.663452 187.110168 352.242554 197.108627 187.248154 199.123245 4362.529297 199.138702 114.205971 199.723053 51.417301 200.753601 14.069924 202.13385 1966.311035 202.155121 34.012779 213.137405 216.307938 215.121628 20.394135 215.154205 35404.234375 215.16243 52.153313 215.172867 240.841949 215.580078 30.221964 215.949722 59.301628 216.052628 12.044745 216.060883 12.250621 216.091873 23.07728 216.116592 43.123798 216.503723 11.182418 216.632462 12.813114 216.843307 17.066473 217.162155 33.729523 217.383072 15.661115 226.109619 73.587585 241.133041 2881.553711 258.158447 140.051361 275.186676 188.204605 END IONS BEGIN IONS TITLE=CCMSLIB00016271159 PEPMASS=319.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=chlorpromazine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2 INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3 INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271159 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271159 SCANS=7377 34.813889 38.212921 42.033741 357.958649 44.051781 139.845154 46.944187 40.091713 48.467968 60.074818 56.049572 95.707649 58.051037 79.483566 58.065315 17347.431641 58.069344 32.275158 58.074638 77.462151 58.283863 11.329652 71.072617 550.680847 86.096443 7320.648438 86.107597 91.319962 151.053421 42.053551 181.9814 18.594908 205.085983 98.717194 210.038177 66.971748 211.044357 220.239365 212.023285 51.773743 214.04213 572.774597 233.006561 392.298248 239.077393 797.126343 241.063644 93.155182 245.225296 22.266973 246.013153 1203.385132 246.019241 88.852501 248.352188 22.133036 274.044678 154.716995 319.092133 47.871155 319.103271 255.053986 END IONS BEGIN IONS TITLE=CCMSLIB00016271160 PEPMASS=456.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lumicitabine [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26) INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271160 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271160 SCANS=7378 43.054752 29.685724 71.04792 39.840961 81.030945 18.418684 112.049675 33.259396 121.09819 25.749706 134.03241 259.177856 210.073807 12.742861 240.073746 17.639683 345.085663 19.96137 380.176392 13.734972 381.158417 11.770687 398.171295 53.635605 400.146851 36.545727 420.154114 14.367466 420.161163 21.057104 436.125519 440.959656 437.122284 21.16794 438.124146 125.520592 456.12851 180.669159 457.118286 31.5182 458.127045 77.045807 END IONS BEGIN IONS TITLE=CCMSLIB00016271161 PEPMASS=434.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=Lumicitabine [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26) INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271161 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271161 SCANS=7379 28.369907 36.339951 38.014839 145.970947 39.023033 459.273163 41.038948 1914.056274 43.054733 6869.51416 43.060181 148.032806 53.03846 196.221054 69.044205 261.984406 71.049126 1184.230103 83.028954 686.799133 89.060181 843.675293 94.040573 156.383026 95.024117 394.991669 99.023643 74.556061 101.039108 154.21637 112.050407 10361.22168 113.046677 69.727852 119.005997 364.074615 129.032639 43.98769 147.000916 487.304047 165.01149 175.253128 253.064438 742.557983 255.059616 326.34491 323.096283 60.24791 323.105225 229.522522 END IONS BEGIN IONS TITLE=CCMSLIB00016271162 PEPMASS=297.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=EXEMESTANE [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3 INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271162 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271162 SCANS=7380 39.022072 38.658501 41.039528 68.420898 43.018173 73.552231 53.03775 37.388721 55.018623 199.024612 55.054314 525.722717 66.041809 26.344357 67.054527 419.333374 69.034401 47.231117 69.070107 111.56881 76.856644 16.096313 77.038239 1694.190918 79.054131 2269.494141 79.063004 70.815819 81.070351 282.347107 83.049026 59.605511 91.054115 2624.568848 93.070351 2355.384277 94.08667 12.800966 95.04882 27.332605 95.084877 178.49881 96.100204 23.437635 97.064713 256.160675 103.05484 202.487579 105.046028 88.651619 105.069839 1749.180786 107.049553 184.14061 107.055519 15.641879 107.085388 1280.427246 109.064117 153.398224 115.053474 240.530167 117.068733 422.592102 119.085747 518.384827 121.06485 1915.940308 121.100838 1164.654663 123.081627 58.734306 128.062378 220.805161 129.068817 256.12793 131.047943 33.269936 132.056808 63.687553 132.091583 80.767128 133.064865 298.441986 133.100723 147.426346 135.080246 462.496246 137.096329 46.692871 141.070572 78.926086 142.078522 146.799835 145.065048 411.570526 145.101913 391.380249 147.058563 20.951372 147.080566 482.128632 147.115814 100.5047 149.096146 736.666199 152.06163 62.304356 156.106094 23.614626 157.06517 35.172985 157.100876 76.782982 158.072845 136.729965 159.117584 45.973412 161.095825 215.016388 163.110916 91.690559 169.064362 56.384415 171.080048 91.166252 173.095123 132.741211 185.096466 277.654938 187.111694 15.326132 194.072052 16.652287 195.08075 19.321348 197.092957 71.237877 199.111801 41.67691 209.093292 35.203159 209.099106 49.678352 214.130447 36.176273 219.117661 40.336327 222.102158 27.014721 223.113342 94.703896 227.140991 11.144067 237.126709 215.980011 249.128342 41.516247 251.142639 125.51162 253.165527 58.634789 264.151367 37.564816 279.174133 113.477791 END IONS BEGIN IONS TITLE=CCMSLIB00016271163 PEPMASS=450.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-ToF FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-REFRAME-DRUG-CCS-LIBRARY NAME=0 [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=victoriadeleray SMILES=C#Cc1c2c(N)ncnn2c(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c1 INCHI=InChI=1S/C21H25N5O5/c1-3-5-6-7-8-16(27)30-10-14-18(28)19(29)21(11-22,31-14)15-9-13(4-2)17-20(23)24-12-25-26(15)17/h2,9,12,14,18-19,28-29H,3,5-8,10H2,1H3,(H2,23,24,25) INCHIAUX=UPWYNVGITRBOAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016271163 USI=mzspec:GNPS:GNPS-REFRAME-DRUG-CCS-LIBRARY:accession:CCMSLIB00016271163 SCANS=7381 39.022411 37.894863 85.099678 40.58223 142.065674 29.595312 159.068695 94.918419 160.047485 23.863819 170.07196 26.396904 185.045135 144.952835 223.061996 36.97374 237.040588 53.550949 253.071152 264.193512 289.090912 47.89378 401.186432 17.94186 END IONS